smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#Cc1c(OCC(=O)c2ccc(-c3ccccc3)cc2)nc2c(c1-c1cccs1)CCc1ccccc1-2 2180994 KGSVMZLMNOAKSA-UHFFFAOYSA-N 498.607 7.376 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2413667 QIZZNYYRYQWFCB-HXUWFJFHSA-N 479.945 5.175 30 40 JKEB CCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)OCC)cc2)cc1 8383555 DJMLTASXHIZBGN-YADHBBJMSA-N 498.616 6.133 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)cc1 8451149 QCKJIZOIPHBKIO-UHFFFAOYSA-N 475.570 6.227 30 40 JKEB Clc1nc2cc3c(cc2cc1/C=N/Nc1ncnc2scc(-c4ccccc4)c12)OCCO3 9346364 YPXSZTBOWRLOIQ-IPBVOBEMSA-N 473.945 5.777 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 9349735 HQDFAVYWOPXCIP-OYLFLEFRSA-N 498.560 5.411 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccc(C)o3)sc2c1 9557333 SWIBAYPPNIVDBA-JOCHJYFZSA-N 486.505 5.735 30 40 JKEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2)cc1 9850190 BFRJPSNQMFZRLU-XOFWUJAUSA-N 479.989 5.509 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4ccc(OC)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 12193698 HWUMUCIXRWOMIE-RSXGOPAZSA-N 491.385 6.265 30 40 JKEB CCOC(=O)/C=C/c1ccc(NC(=O)CSc2cc(CC)c(C#N)c3nc4ccccc4n23)cc1 12544559 XXWWMYBLZYALJW-SDNWHVSQSA-N 484.581 5.229 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(/N=C/c2ccc(N3CCC(c4ccccc4)=N3)cc2)cc1 12556074 WNWQUVCGVGHVDB-NHFJDJAPSA-N 460.603 5.082 30 40 JKEB N#Cc1ccc(CSc2ccccc2C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 12599198 WYSQPIQMNMKWTA-UHFFFAOYSA-N 469.610 5.407 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nnc1-c1ccc(Cl)cc1Cl 12790004 VQDDEKIHRHKARR-QLFBSQMISA-N 453.439 5.423 30 40 JKEB CN(CC(=O)Nc1sccc1C#N)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 13108456 URNXOOFGYJVHMO-UHFFFAOYSA-N 476.005 5.255 30 40 JKEB Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)Cc4cccc5ccccc45)CC3)o2)cc1 15840293 WGUVJJXIIDGGRS-BUHFOSPRSA-N 462.553 5.070 30 40 JKEB CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(-c3ccccc3C(=O)O)o1)Nc1ccc3ccccc3c12 16578021 ZHDQSTJVQXEQFD-NDEPHWFRSA-N 463.533 7.108 30 40 JKEB O=C1/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)SC(=S)[C@@H]1C[C@H]1CCCO1 22532517 YDGQBJPEBBQJHC-GMLKFMOISA-N 451.588 5.998 30 40 JKEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Br)c1 34880367 BENATPOUIGZEKJ-LSFURLLWSA-N 461.212 5.153 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(F)c3)c2c1 35164203 AUEMWRISSFKJHI-QHCPKHFHSA-N 476.529 5.198 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3cccs3)c2c1 35165215 SRNIUXXTAORRHB-QHCPKHFHSA-N 492.984 5.712 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2c(Br)cc(O)cc2Br)c1 38162395 BCGRPQDDVMPKKD-YAXRCOADSA-N 494.921 5.044 30 40 JKEB C=CCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2/SC(=N)NC2=O)c(OC)c1 41077993 VBEWQKQWDQCSIF-YBFXNURJSA-N 479.385 5.327 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(Br)s3)C(=O)N2c2ccc(CC)cc2)cc1 59104715 AZEBNITXPWZDDR-BNUIPMERSA-N 497.483 7.444 30 40 JKEB COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(Cl)cc4)cc3s2)cc1 59483409 DAMNBUMDHCBARK-DHRITJCHSA-N 468.003 6.440 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N/c1ccc(N(CC)CC)cc1 100505594 QTWHHTNIRSFAJG-QPRJYHLLSA-N 464.660 6.083 30 40 JKEB CCCCCCCCOCCOCCN(CCO)CCOCCOCCCCCCCC 100923496 IGUDWJSENWKUNF-UHFFFAOYSA-N 461.728 5.068 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2N=Cc2ccccc2I)cc1 254911904 RDPFALIJGAULIS-UHFFFAOYSA-N 476.339 5.151 30 40 JKEB C=C(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255195046 AMYYCORMRINIHJ-SZNQYELCSA-N 484.765 7.877 30 40 JKEB Cc1cccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)c1 408575016 VMKYMPLYDDVPRE-VWLOTQADSA-N 485.569 5.445 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCc1ccc(Cl)cc1 408735920 YMWPTORPSFFFFI-MTJSOVHGSA-N 487.802 7.020 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1C 408737284 BHOAYDSQIRXYCV-QRVIBDJDSA-N 450.007 6.564 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(Cl)cc2)c1C 408792280 AJWAIYRMLHGJLH-QHCPKHFHSA-N 458.945 5.489 30 40 JKEB O=C1/C(=C/c2ccccc2OCc2cccc(Cl)c2)S/C(=N\c2ccccc2)N1c1ccccc1 408816095 ITOIWWQRGAVCSK-BOTKPODPSA-N 497.019 7.728 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3cccc(Cl)c3)S2)cc1 408817228 MZDCACJDMPVSBW-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C)cc1 408911391 NIHFOQQGIOVJBB-VOYPSTMSSA-N 457.382 7.186 30 40 JKEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(Cc2ccccc2)C1=O 408912187 MGEUDIPKIFRDCW-DRSSFZSDSA-N 464.590 6.961 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(F)cc3)c(OC)c2)C2=C1CCCC2=O 408920344 IQMHOCMXLGJIBN-UHFFFAOYSA-N 475.560 5.847 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(OCc3ccc(F)cc3)cc2)sc2c1CCCC2 408928258 YQSRWBUCVRFZJQ-ACXHZZMFSA-N 488.584 6.619 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)N1CC 408928465 BPAJDYQLCUBFEC-OYPKHVMMSA-N 489.981 5.538 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408941796 PSCAPVDNZGYSTQ-BREWHQDZSA-N 487.043 8.105 30 40 JKEB Cc1c(Cl)cccc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 408976742 SYBCBTPSOFBTAV-GDLZYMKVSA-N 467.996 8.371 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3cc([N+](=O)[O-])ccc3O)sc3c2CCCCCC3)cc1C 409013646 LDMZOOKWKQAYEW-JFLMPSFJSA-N 477.586 6.641 30 40 JKEB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4C#N)c(Cl)c3)C2=O)cc1 409057702 WBGFZMIGQBYHNZ-CFRMEGHHSA-N 474.969 6.336 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OCC 409119483 SNLKDCRRURKCTC-UNOMPAQXSA-N 456.380 5.956 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c2C#N)C1 409199528 DJNSJTGJXDJTHU-SMGOABHVSA-N 476.554 6.178 30 40 JKEB CCOc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br 409210468 IXYFVDIWRHGECN-BTXRRSKUSA-N 490.261 5.699 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)C)c2ccccc12 409312222 DXKKWFWJJUEJBX-MRXNPFEDSA-N 465.395 6.090 30 40 JKEB CC(C)(C)COc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531169503 OVMUXDLGWLGEIO-WGARJPEWSA-N 470.411 5.764 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccncc2)c1C 1531304523 HBNXJSWISABINV-JFLMPSFJSA-N 478.394 5.186 30 40 JKEB COc1c(Br)cc(Br)cc1/C=N/c1c(-c2ccco2)nc2ccccn12 842343 AMVLDGVVBOLFPB-SSDVNMTOSA-N 475.140 5.879 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(Br)c1)n1nc(-c3ccccc3Cl)nc1N2 944023 XPDZHGOLWCCENJ-IBGZPJMESA-N 455.743 5.383 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(CC)cc2)cc1 1411042 OFSKFBFNGMVSQV-MUUNZHRXSA-N 494.591 5.950 30 40 JKEB C=C(C)Cn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2256034 ZRQVNPFONFQGAO-UHFFFAOYSA-N 485.653 5.263 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(CCCOc3ccc(Cl)cc3)c3ccccc23)SC1=S 2856580 YYPDBKUXVVIJAY-JCMHNJIXSA-N 469.031 6.151 30 40 JKEB N#C[C@@H](c1ccccc1)c1ccc(C(c2ccccc2)(c2ccccc2)[C@@H](C#N)c2ccccc2)cc1 5028403 CLXSETZJRYVHQA-HEVIKAOCSA-N 474.607 7.984 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(C)c2)S/C1=N\c1ccc(Cl)cc1C(F)(F)F 8385273 ILSINODHJVIBOF-NHPMWCDOSA-N 495.954 6.122 30 40 JKEB CN1CCc2c(sc(/N=C/c3ccc(Br)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 8923796 FVPAKDLIRSWYER-BRJLIKDPSA-N 488.838 6.155 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 9046476 XUOLNOCUXBMEJS-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB N#Cc1c(NC(=O)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 9183436 TUDNFUPGDCRMEE-UHFFFAOYSA-N 466.632 5.448 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C2=O)c2cc(OC)ccc21 9421951 RVFXAAIHWRFIEN-CCVNUDIWSA-N 467.565 6.790 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccc(C(C)(C)C)cc1 9498302 MCIQRPKEQBYPAU-UHFFFAOYSA-N 466.607 5.177 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 10326313 VOHNHQQJSUIBAT-UHFFFAOYSA-N 470.978 5.123 30 40 JKEB C/C=C/Oc1ccc(C(=O)/C(=C\c2cccc(Br)c2)c2nc3ccccc3o2)cc1 11614465 WMBGRCBIKSUDLP-KDCJDZRUSA-N 460.327 6.926 30 40 JKEB Brc1ccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 11617455 UCPAXGCDPDOHFG-ZMOGYAJESA-N 482.179 6.268 30 40 JKEB Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 12564535 CUJMLZAITJHQNC-MUUNZHRXSA-N 479.555 6.463 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 12660014 XUDTWJGGQFHXCR-TZYKIOIGSA-N 484.765 7.568 30 40 JKEB biogenic CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[C@H](C(C)(C)C)CC2 12859846 RCOCZFFUZDJSKW-OAHLLOKOSA-N 456.633 5.447 30 40 JKEB N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 13801270 NXMWATFJGLJSEA-AREMUKBSSA-N 489.623 5.055 30 40 JKEB Brc1ccc(/C=N/Nc2nc(-c3ccc(I)cc3)cs2)cc1 14922507 GPPYOGRCBHUKMW-DJKKODMXSA-N 484.160 5.623 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccc2)OCO4)cc(OC)c1OC 18200008 ZZHQVLBAJRHKQV-CRYYWNKWSA-N 485.536 5.399 30 40 JKEB Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(C)cc3)C3=C2CC(C)(C)CC3=O)cc1 20103726 PQBNBVQDAREKHT-UHFFFAOYSA-N 467.653 7.189 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(C(=O)OC)cc4)ccc3C2=O)c2ccccc21 28182535 DINJLWVJHVALBT-WGARJPEWSA-N 453.494 5.643 30 40 JKEB C/N=C1/S/C(=C\c2ccc(OCc3ccccc3Cl)c(I)c2)C(=O)N1C 59104505 JORWIWBMYXBGEM-BQDZKJHTSA-N 498.773 5.056 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)S1 59224315 YOUGYOIJGFCTGH-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB COCCCN1C(=O)C(Nc2ccc(C)cc2)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 85409701 DWDOKVXHWHPBDO-HHHXNRCGSA-N 454.570 5.472 30 40 JKEB O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccc(C(=O)C=C(C(F)(F)F)C(F)(F)F)cc1 95831445 GRSGIVXJQSIXLR-UHFFFAOYSA-N 458.198 6.154 30 40 JKEB C=CCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(Br)ccc21 100874338 JRYFJTDTTFONNU-LCUIJRPUSA-N 463.400 5.911 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccccc4CC)c3C)C(=O)N=C2S1 101180103 GHISXYXACKJION-VCLADSRUSA-N 475.662 6.636 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12 102817973 YCLPCRHCMCEOFI-UHFFFAOYSA-N 464.997 6.717 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccccc2)cc1 102889746 KNUAAKBPLFWAKV-SBXHHDGASA-N 484.577 5.884 30 40 JKEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102928426 FQFMTZPQVIUQTR-KXCNXCNDSA-N 493.600 5.037 30 40 JKEB O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCCS/C1=N\c1ccccc1 103033619 JPANAQMSHHIAGQ-BZZOAKBMSA-N 467.547 6.152 30 40 JKEB CCCCCCCCCCCCCCCCCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 104134599 MPJVLEOZICYTST-UHFFFAOYSA-N 488.798 11.368 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C/N=C\c1cc([N+](=O)[O-])ccc1O 253499081 COCUESNLFPKATM-WTIURPJKSA-N 454.611 5.883 30 40 JKEB biogenic Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2c4ccc(cc4)[C@@]3(/C=N/c3ccccc3)c3ccccc32)c(C)c1 253578416 YHSLTACSRZEZQB-BFUARROFSA-N 482.583 6.257 30 40 JKEB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n1 408527350 MZDKPIZFCYWLLC-UHFFFAOYSA-N 494.498 6.333 30 40 JKEB O=C(O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4cccc(Cl)c4)cc3)c3ccccc32)o1 408544874 YENLZERWSHLAHV-WKULSOCRSA-N 470.912 7.177 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Cl 408594500 TUYUDEUHPKGSBM-RPPGKUMJSA-N 456.285 5.903 30 40 JKEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 408695468 QCMGWTONSJVERC-UHFFFAOYSA-N 476.476 5.323 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)S2)cc1 408740517 GSPJGTFAGXCOGU-UDWIEESQSA-N 469.906 5.799 30 40 JKEB CCn1c2ccccc2c2cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@H]4C)C3=O)ccc21 408852094 IDDLWIOUBGTASV-DODRCXCXSA-N 493.676 7.997 30 40 JKEB CCOC(=O)c1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1 408855948 OYSVFPZPXWRARV-ZOBKUTJXSA-N 452.551 5.939 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C(=O)N2C)cc1 408905685 CITNPOSISJZHSE-HUOZHCEOSA-N 459.527 5.716 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1C 408909877 FHVFKCYMLWKRSQ-GHZVKXTHSA-N 457.382 7.050 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccc(C)cc1 408929515 KKTJLQXUCUYYND-LNLNDKCWSA-N 475.408 5.267 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccccc1Cl 408931234 ITIKGTFOJNCTNR-LQKURTRISA-N 471.384 6.168 30 40 JKEB CCCN1C(=O)/C(=C/c2c(OCC)ccc3ccc(OCC)cc23)S/C1=N/c1ccc(Cl)cc1 409079939 CLJBDQQTRXTYKV-HQKGYENSSA-N 495.044 7.305 30 40 JKEB Cc1c(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccc(F)cc1 409081530 PTTJGRRPJHXXSR-YTWVQCSKSA-N 483.656 7.972 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1cccc(F)c1 409126129 GXJVCUBIHQMQHC-BKUYFWCQSA-N 466.921 5.458 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(Br)cc2)cc1OC 409198085 WSDRTYCIXDLKLT-UHFFFAOYSA-N 474.136 5.239 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OCC)c2)cc1 409212793 QOMIPTDJPVFNDW-JVWAILMASA-N 497.389 6.015 30 40 JKEB O=C(COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1)Nc1ccc(Cl)cc1 409226657 QLQJHAOLYMWIHU-UHFFFAOYSA-N 476.960 5.059 30 40 JKEB CC(=O)Oc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409279627 IFTRXQDUXQUMFD-UHFFFAOYSA-N 482.584 5.659 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCOCC3)cc2)cc1C(C)C 409283409 IUVVJFHYSMWUHX-UHFFFAOYSA-N 496.611 5.223 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(C)(C)C)c2ccccc12 409294570 OYGHWSXBTBRYRT-UHFFFAOYSA-N 465.395 5.604 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(F)c2)cc1 409298635 NHXLBVIPESLYKF-UHFFFAOYSA-N 480.337 5.322 30 40 JKEB COc1cc(OC)c(OC)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409300426 YXWJHNYBLWKYGF-UHFFFAOYSA-N 489.915 5.371 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cc2cc(Cl)ccc2o1 409346771 OGBZGNBVOLATPM-UHFFFAOYSA-N 452.967 5.878 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2C)[C@H](C)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 585267719 PTEXCRYKDFJWGX-FPYUFQSSSA-N 472.581 7.077 30 40 JKEB COc1ccc(C/N=C2/NCCCCCCOc3ccccc3Oc3ncccc32)cc1OC 643568894 ONQOMYKSBFHVFP-UHFFFAOYSA-N 461.562 5.380 30 40 JKEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 1531146953 ACUYJGARBUGOGX-MYKKPKGFSA-N 478.774 5.096 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC(C)C)ccc2ccccc12 1531333084 AYTDMARLFCSUDD-PYWPZVNCSA-N 492.417 6.495 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 781625 GWVNGQIBRMMOST-CJAUYULYSA-N 465.977 5.662 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 1409176 WSGRMZHZXFIYGB-WVXBCFDCSA-N 480.608 6.560 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 2073996 GRHSHDFPELOCEA-PIKZIKFNSA-N 489.612 5.717 30 40 JKEB COc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)cc1 2175072 RTOUJLKOAOBQCU-ROIOHNFESA-N 468.918 5.541 30 40 JKEB O=C(C1=C2NC(=O)c3c(-c4ccccc4)csc3N2Cc2ccccc21)c1ccccc1Cl 2230359 ANDDYIOHRULXAC-UHFFFAOYSA-N 468.965 6.384 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2265424 HLRJGWZGWFOMTA-UHFFFAOYSA-N 492.044 5.848 30 40 JKEB C=CCn1c(NC(=O)/C=C/c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2276330 MOKHGVDKECAGPH-ISLYRVAYSA-N 494.576 5.255 30 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JKEB CCCCOc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)c2nc3ccccc3o2)cc1 8437058 YVGABCPTUCGRLY-XLNRJJMWSA-N 476.370 7.193 30 40 JKEB COc1ccc2cc(C(=O)[C@@H](C)/C=N/OCc3ccc(Cl)cc3Cl)ccc2c1Br 8856989 IMZCQQOLZCPSHC-RCMPGLAHSA-N 495.200 6.939 30 40 JKEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc21 8959554 MRXGDLLWQITDDV-UHFFFAOYSA-N 465.937 5.493 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 8980859 SBWFACLRXIVLDO-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB C[C@@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 9087616 LLHBYJHDXPSLDI-WTXIOZGVSA-N 494.529 5.167 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)nnc1-c1ccoc1C 9209135 NCYXKYHVTXYPLJ-UHFFFAOYSA-N 490.564 5.182 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1nc2c(oc3ccccc32)c(=O)[nH]1 9224209 GUQOELODXBNNJR-UHFFFAOYSA-N 484.484 5.976 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 9236296 JKFOMBCLFBBXQB-FQEVSTJZSA-N 475.825 6.281 30 40 JKEB C=CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nnc1-c1ccc(F)cc1 9257723 BPKIQRMBYRTBFD-OAHLLOKOSA-N 467.595 5.192 30 40 JKEB C=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 9442704 QDZLOGIAKFZWFO-UHFFFAOYSA-N 452.889 5.001 30 40 JKEB C=CCSC1=N[C@]2(C[C@@H](c3ccc(C)cc3)c3c(C)cc(OC(C)=O)cc3O2)CC(C)(C)N1 12716842 QAGHOIQQMFDPDB-CUNXSJBXSA-N 464.631 5.887 30 40 JKEB CC(C)(c1ccccc1)c1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1 15321296 JTZUWCADJYKDHL-UHFFFAOYSA-N 455.521 6.282 30 40 JKEB O=C(/C=C/c1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1)c1ccc(C(F)(F)F)cc1 16158881 MIGYZEARHCIGAL-FNORWQNLSA-N 479.203 8.187 30 40 JKEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC 16227582 NOTJEGZQIYXTCQ-PFBJBMPXSA-N 479.511 5.127 30 40 JKEB O=C1Nc2ccccc2/C1=N\c1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 17191702 KRJALVHAJKDPGQ-UHFFFAOYSA-N 459.936 7.295 30 40 JKEB N#Cc1c(N)nc2c(sc3nc(-c4cccs4)cc(C(F)(F)F)c32)c1-c1ccccc1 20027316 AWRSRZPORJQAHX-UHFFFAOYSA-N 452.486 6.713 30 40 JKEB COc1cccc(C(=O)N(C)[C@@]2(c3ccccc3Cl)CCC/C(=C\c3cccs3)C2=O)c1 21539618 CSGCPGKKWRWPSZ-VRAYXWLRSA-N 466.002 6.214 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080776 LXPRTYFIURYSGS-SANMLTNESA-N 492.660 5.611 30 40 JKEB Cc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1O 32114478 HKTQPDVXIDUONA-XODNFHPESA-N 491.772 7.829 30 40 JKEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)COc1ccc(Oc2ccccn2)cc1 32912905 HTUUUVJAEZNARQ-UHFFFAOYSA-N 452.470 5.259 30 40 JKEB CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(CC)C1=O 35656821 MGCCSFQOPVWIAC-HPJGCCTDSA-N 475.364 5.170 30 40 JKEB N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1Cl)N1CCCC1 35671649 ZOHAOMNRJWVCEW-NRFANRHFSA-N 457.361 5.681 30 40 JKEB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)c(C)c1 36006089 LRPYHYCTJJZACI-PVHODMMVSA-N 474.520 5.496 30 40 JKEB COc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c1O 59198942 MQCRWUKPJUPBFS-DHRITJCHSA-N 485.403 6.107 30 40 JKEB CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCCN(CC)CC)cc1 72399701 QOTIDDHANGFPGH-UHFFFAOYSA-N 468.638 6.177 30 40 JKEB in-vitro CCOc1cc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(O)c(OCC)c4)cc3)cc2)ccc1O 96310121 JOGSURFGXAFYFU-GKTLAHRSSA-N 480.564 7.063 30 40 JKEB CCCCCCCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 100560982 ZOBZHGFSUNHZEV-QYVZARNFSA-N 493.603 6.210 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102770851 PRYFFHBBNMFPEQ-NKHPTUSLSA-N 499.611 5.016 30 40 JKEB CCCCCCCCOC(=O)c1c(N)n(-c2ccc(C)c(Cl)c2)c2nc3ccccc3nc12 102818122 UPSAUPKFSGWNFX-UHFFFAOYSA-N 464.997 6.635 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2ccc([C@H](C)CC)cc2)c2nc3ccccc3nc12 102818275 NXXNDWYKSYXRHW-LJQANCHMSA-N 457.622 6.370 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102873937 KGZUFTDTFQZXMA-IAMBOQNYSA-N 485.521 5.448 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102875547 BNKJNRVRIPATTD-PLWHFILJSA-N 453.538 5.194 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccc(SC(F)F)cc2)N(C2CCCC2)C1=O)Nc1ccccc1F 102961418 JIUINSKPWYMBMH-ZCVHIRLZSA-N 493.576 6.043 30 40 JKEB CCCCCCCCCC(=O)Nc1cc(Cl)c(NC(=O)c2ccc(Cl)cc2)cc1OC 102998356 BDAGMHQLSVBLIE-UHFFFAOYSA-N 465.421 7.334 30 40 JKEB O=C(c1ccccc1)[C@@](O)(c1ccccc1)[C@@H]1CCCC/C1=N/N(c1ccccc1)c1ccccc1 104183282 BZKPXKJAEIDJNW-PFGCLXHFSA-N 474.604 7.142 30 40 JKEB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O 118918863 OAALXLVVEQAVAA-UHZKYUBOSA-N 478.504 7.282 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5cccc(C#N)c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118928641 WIRZOMNTRKYXIQ-JCUNOZJESA-N 473.769 8.428 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2c(C)cc(C)cc2C)SC1=S 408575312 NTAHRSGAOQELPA-MOSHPQCFSA-N 452.601 5.017 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N\c1ccccc1 408909082 BYGYLUTZVPLVKH-LBMUFILHSA-N 463.515 5.877 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C 408913499 LKNUYAQGCMGDLU-FDAWAROLSA-N 483.612 7.229 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc(O)c(Br)c3)cc1)N2 408943317 RQMJNHLGUARUSD-LSSBKUKYSA-N 459.387 7.040 30 40 JKEB Cc1oc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)c(C#N)c1C 408947824 BJOKACFJFCPEQX-OPEKNORGSA-N 488.179 6.623 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(Br)o3)S2)cc1 408953486 PYCJXHTYMANJNO-JYRVWZFOSA-N 456.159 5.259 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1cccc(F)c1 408961570 NJBPIDBYGPIDRQ-BUVRLJJBSA-N 462.546 6.003 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)n2)cc1 409063946 ASKWZXFNUFIYCT-KKMKTNMSSA-N 488.827 7.795 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N\c1ccc(Cl)cc1Cl 409098805 MAXPUEYPSXVPPA-FXBPXSCXSA-N 470.919 5.817 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1Cl 409212952 NMVJALHXWOUZIU-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB CC[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409288237 FEPBVGGPOVMVHT-QGZVFWFLSA-N 482.422 6.266 30 40 JKEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1)Nc1ccccc1F 409296652 UPRCSFMTEMBHLC-UHFFFAOYSA-N 498.558 5.483 30 40 JKEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)CSc3ncnc4[nH]cnc34)CC[C@H]12 685939950 RPLOHIUBYIHFNL-JBLSDKSFSA-N 464.635 5.162 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1 1531259205 WTIYCPCIJSLJOL-JZCUADNKSA-N 453.384 5.155 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCc1ccc(C)cc1 1531303626 XXSNZUXGEBNYDR-LQKURTRISA-N 490.401 5.881 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C)c2ccccc12 1531347278 XEGYGHORRZONRZ-XHCMJAMOSA-N 451.368 5.355 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC 729478 CDMIFFLHUZUSLL-URAOTHONSA-N 498.623 6.815 30 40 JKEB CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 797373 RTYCYUHIWYQYQL-NDEPHWFRSA-N 455.554 6.473 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 844321 UAWPLQHXVNFMMH-QFIPXVFZSA-N 456.369 5.747 30 40 JKEB CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 1436816 BEYZIXQPFYPNAH-JOCHJYFZSA-N 476.326 5.435 30 40 JKEB C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2c3ccccc3cc3ccccc23)cc1 2085537 WGKAFPQCKATAQG-PMERELPUSA-N 499.570 6.469 30 40 JKEB C=CCNC(=O)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccc(Cl)cc1 2713066 NXNMERNNVZFZME-ZHZULCJRSA-N 474.866 5.692 30 40 JKEB O=[N+]([O-])c1cccc(/C=C/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)c1 3025679 QGBCMXDUPAJUOH-AMKUCRCLSA-N 495.276 6.423 30 40 JKEB CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)cc3o2)cc1 3090238 FFCPYVHNZUIJIM-LGJNPRDNSA-N 494.345 6.919 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)cc1 6157139 GOSYQXPJJOVYCE-UHFFFAOYSA-N 481.533 6.179 30 40 JKEB Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)c1 6195956 FNFNAIOWIJCWEV-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@@H](O)C[S@](=O)Cc1ccccc1 8925885 VELFMEKTXQNGAD-PPGPUPIYSA-N 490.675 5.751 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3OC)sc2c1 9270736 ZLZPLSUGNJFRFZ-NRFANRHFSA-N 476.510 5.080 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9275620 ITIDYRQJEGGJPD-XMMPIXPASA-N 486.568 6.650 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 9307313 UUVJHYPNVBOHSQ-UHFFFAOYSA-N 482.915 5.446 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OCC)c2)C1=O 9323853 YOEMOSCNFSGRIL-HYARGMPZSA-N 462.933 5.550 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9339600 UCEPAEJPGCZYOR-LJQANCHMSA-N 473.381 6.158 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)c1 11691975 RATDJRVKGYSLSV-WCMJOSRZSA-N 476.584 6.041 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3cccs3)sc2c1 13552669 TXKOPGHUVHGLTA-HXUWFJFHSA-N 480.998 6.357 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CCCCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2C#N)C1 13988580 CMXJXPDMNHQWMC-HOTGVXAUSA-N 494.686 5.940 30 40 JKEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2Cc2ccccc2)cc1 18168499 OJOYOFVXRQQIML-SBGXGKRISA-N 494.016 5.818 30 40 JKEB COc1ccccc1/C=N/c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 19855691 GIIFBVVCSGCRCH-VFCFBJKWSA-N 456.567 5.841 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)C)cc1 19923351 LJMPVEPAUNORBX-NDEPHWFRSA-N 490.688 6.681 30 40 JKEB O=C1CC(/C=C/c2ccccc2)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 20674387 DCRCXYYOMXBUCF-WUKNDPDISA-N 462.593 5.478 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1ccc(I)cc1 83309961 LZWDTKNFRNEIKZ-MOSHPQCFSA-N 499.377 5.590 30 40 JKEB C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1 96113991 CBOJHCKPDKKUQJ-JYFHCDHNSA-N 453.494 5.280 30 40 JKEB biogenic CCCCCCCCOP(=O)(NS(=O)(=O)c1ccc(Cl)cc1)OCCCCCCCC 97982973 JLKNRXQIUVPEAK-UHFFFAOYSA-N 496.050 7.481 30 40 JKEB CCOP1(OCC)(OCC)OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O1 100085513 UNAIUQWMWHGTOF-UHFFFAOYSA-N 498.197 5.998 30 40 JKEB CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4Cl)nn3c2=O)cc1OC 100919045 CNLPAZSVSDDQKX-QJOMJCCJSA-N 498.048 5.767 30 40 JKEB O=C1c2ccccc2C(=O)N1SC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F 101537348 DZVOQEHAHQHDCP-UHFFFAOYSA-N 459.236 5.507 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 102728944 CBDCJVVXSAZZKH-SBXHHDGASA-N 468.578 6.102 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102864547 JZMQBSVLWIVPEX-HFEWCJDKSA-N 492.959 6.332 30 40 JKEB N=C1N=C(c2ccccc2)/C(=N/Nc2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)S1 102949666 TZKBIZJJOPOFMK-AHERCDRXSA-N 469.979 5.037 30 40 JKEB Clc1c(Cl)c(/C=N/N=C\c2ccco2)c(Cl)c(Cl)c1/C=N\N=C/c1ccco1 104098861 WKTXZKFKUSWSFE-HBRHIUMJSA-N 456.116 6.392 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N\c4ccc(Br)cc4)NC3=O)cc21 223484446 RJRLNLPJBOXCNK-XKZIYDEJSA-N 496.474 6.751 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccc(F)cc3)S2)cc1 408527253 BOMIPJRCIAYUOJ-XKZIYDEJSA-N 497.389 6.367 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1c(C)cccc1CC 408560182 CRJILYRASKSOBV-UHFFFAOYSA-N 456.615 5.810 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(C)cc(C(F)(F)F)n3)c2C#N)C1 408582002 KVAMOYXKXYNJGZ-ZDUSSCGKSA-N 482.597 6.009 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1cccc(F)c1 408591850 KVDGOMXENZCZTI-UVHMKAGCSA-N 469.310 5.598 30 40 JKEB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2c(OCC#N)ccc3ccccc23)C(=O)O)n[nH]1 408631221 GIKLNBHJOQUMBP-BKUYFWCQSA-N 492.944 5.407 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc(OC)c1OC 408723607 XVSOFMQNRZUWBX-JFLMPSFJSA-N 489.553 6.470 30 40 JKEB O=C1/C(=C/c2ccc(Sc3ccccc3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 408763455 FKUWXVPDSOSRHP-MELLALHUSA-N 460.624 7.368 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(C)c2)cc1 408843478 MZYNHFRCZQQENK-SANMLTNESA-N 465.549 5.706 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)N2C(C)C)cc1 408911834 KRLTWTYSECSKSS-WRIATZMJSA-N 461.543 6.484 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCOCC3)cc2)c1 408931321 JYWFYFGOUHKYLX-VUTHCHCSSA-N 467.525 5.914 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)c(C)c1 409010593 CODOXKMBIWJDIP-STBIYBPSSA-N 460.643 7.344 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)ccc1C 409014520 MQPMFUFIBWBAOC-STBIYBPSSA-N 460.643 7.344 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCc1cccc2ccccc12 409019345 ISFKZMYFHMFIHL-VKELSTCCSA-N 487.621 6.991 30 40 JKEB O=C(O)c1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409186676 GJAQXELJUYOZPG-WYMPLXKRSA-N 489.163 6.239 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1 409202305 RAZPKLYTWWNUMZ-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F 409284153 LACYSMMLIQYKHD-UHFFFAOYSA-N 471.374 5.078 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1OCc1ccccc1F 409287197 ZEXHBEDPQOEWBV-UHFFFAOYSA-N 455.533 6.045 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)s1 409336570 PSNDKUOASSMOCG-BAIFKEBXSA-N 486.018 5.759 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1F 409407026 SDPLQVWKAIQKCF-UHFFFAOYSA-N 494.482 5.572 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccccc1Cl 409408896 ZTSVMKMQCHTRJP-UHFFFAOYSA-N 452.945 6.007 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OC(C)C 1531249542 SCFMYQRJUBEBHY-WYMPLXKRSA-N 462.775 5.434 30 40 JKEB COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2F)sc2c1CCCC2 1424259 BHDQRPJGTUUXKQ-QFIPXVFZSA-N 494.588 5.159 30 40 JKEB Cc1ccc2nc(-c3ccc(C)c(/N=C/c4ccc(-c5ccc(Br)cc5)o4)c3)oc2c1 2067768 VFDOVEVADDYTFP-RWPZCVJISA-N 471.354 7.885 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(OC)c4ccccc34)C(=O)N2c2ccc(CC)cc2)cc1 2073712 NBPHIRMDASPYMI-WITODYBWSA-N 492.644 7.782 30 40 JKEB COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1 2618324 UIBIPBSFSAUAEP-UHFFFAOYSA-N 498.608 5.050 30 40 JKEB CCc1c(C)sc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c1C#N 2749747 YUXODYYKQJQXMI-UHFFFAOYSA-N 466.393 7.265 30 40 JKEB C(=N/c1ccc(-c2ccc(/N=C/c3ccc4ccccc4c3)cc2)cc1)\c1ccc2ccccc2c1 2816347 URPACTZTAMNFSH-VJTPSNAYSA-N 460.580 9.161 30 40 JKEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 3114227 FQTAAXJRBCXMCC-JQAMDZJQSA-N 474.275 6.922 30 40 JKEB Oc1ccccc1/C=N/c1ccccc1OCCOc1ccccc1/N=C/c1ccccc1O 3124919 OZHISLPAEQTLMV-CZYCKNNWSA-N 452.510 6.057 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl 6137176 DTYTXICFSQGMEI-JOCHJYFZSA-N 485.411 6.245 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 6472025 KPOMMKGGARAFJI-PQHDRGKASA-N 483.634 5.635 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2cccc3cccnc23)cc1OC(=O)c1ccccc1)c1ccccc1 8386040 AQGDGXCNFAHCSL-UZWMFBFFSA-N 487.515 6.119 30 40 JKEB CCOc1ccc(/C=N/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccc(OC)cc3)cc2)c(O)c1 8399583 DSWGDKOWXNTTIL-IMASQNRCSA-N 491.591 6.906 30 40 JKEB Cc1cc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)c([N+](=O)[O-])cc1C 8403509 GBSYTXIWEUXAKF-SSEXGKCCSA-N 492.575 7.934 30 40 JKEB FC(F)(F)c1cnc(-n2cc(/C=N\OCc3ccc(Cl)cc3)c3ccccc32)c(Cl)c1 8781928 WNVCRXJNFOLBQL-DANHRZQXSA-N 464.274 6.902 30 40 JKEB COc1ccc([C@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1OC 8791784 FXMZZZYDOILILP-HXUWFJFHSA-N 475.585 5.361 30 40 JKEB biogenic CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 8832424 PRSDEBMAYROYFY-ZDUSSCGKSA-N 473.425 7.590 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=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 8951833 KONAXQKGWYDUTG-BKPRKMPNSA-N 482.749 7.776 30 40 JKEB biogenic CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 9043411 YVGNRHHVLRVBHF-JOCHJYFZSA-N 492.503 5.756 30 40 JKEB C=C(C)COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1 9409633 HKHXADDWHYMILB-UHFFFAOYSA-N 480.284 5.835 30 40 JKEB biogenic C=CCn1c(SCC(=O)N(CC)c2nc3ccccc3s2)nc2sc(C)c(C)c2c1=O 9442915 GQDZVZXXVRBBLE-UHFFFAOYSA-N 470.645 5.016 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CCCCC2)n(Cc2ccc(F)cc2)c1C 9578006 BXTXLBYSHPAEOF-UHFFFAOYSA-N 480.613 5.300 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)ccc1OC 9957351 PZPOKGUPSJIURG-DSTPSKMHSA-N 472.610 6.249 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(O)cc3)cc2)c1 13570734 AQLQFFAJMVEFDS-MHZLTWQESA-N 495.531 5.651 30 40 JKEB COc1ccc(-n2c(N/N=C/c3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 13799301 UHSMHYOEBIBMHA-RUMWWMSVSA-N 490.607 6.112 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)ccc1OC 14399795 HCDZGAOEQRITMQ-UHFFFAOYSA-N 491.396 5.784 30 40 JKEB Clc1ccc(/C=N/CCC23CC4CC(C2)CC(CC/N=C/c2ccc(Cl)cc2)(C4)C3)cc1 15906650 KROLUMKKJPOASG-QCPYDNSOSA-N 467.484 7.898 30 40 JKEB CCOC(=O)c1sc(/N=C/c2cc(Br)cc(Br)c2O)c(C#N)c1C 18192942 TUROEWRBGXRWIW-IFRROFPPSA-N 472.158 5.086 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2I)C2=C(CCCC2=O)N1 19798102 PFIDWIAUTLSSHF-NRFANRHFSA-N 491.369 5.135 30 40 JKEB Clc1cccc(Cl)c1/C=N/c1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1 22023038 OAOFQPJDOXXYKD-KHJMTFEYSA-N 497.469 8.622 30 40 JKEB C=CCc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cccc(OC)c3)C2)nc2ccccc21 27792659 ARATXIGCYHOBTK-JOCHJYFZSA-N 467.569 5.373 30 40 JKEB COCc1cc(C)nc(N/N=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c1C#N 32109672 DAGMCISDYKYSIO-PPDIBHTLSA-N 455.345 5.740 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 33930719 QCZJTGCLIZURTA-OIXWISFJSA-N 493.575 5.546 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccc(C)cc3)c2c1 35164255 ZMOCGFFWZKQSGX-NDEPHWFRSA-N 480.564 5.235 30 40 JKEB N#Cc1c(Sc2nc3c(c(C#N)c2C#N)CCCCCC3)nc2c(c1C#N)CCCCCC2 35323802 MPKJMARMYNIPCT-UHFFFAOYSA-N 452.587 5.433 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1 59303358 ARWCSHWJOWDOGT-AWQFTUOYSA-N 497.714 6.109 30 40 JKEB CCCCCCOc1ccccc1/C=N/Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 59484227 WEXJSTBIJDNYOI-XHLNEMQHSA-N 455.627 7.882 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cc(Br)c(N4CCOCC4)o3)cc2)cc1 59679214 FHNVGVNMTCWKBF-OEAKJJBVSA-N 488.363 5.689 30 40 JKEB CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC 85936564 HTMDHERCQUESGS-UHFFFAOYSA-N 482.790 9.475 30 40 JKEB COc1cc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccccc3o2)cc(OC)c1OC 96021859 DGNDAJHMXYAERJ-UNOMPAQXSA-N 454.482 5.758 30 40 JKEB O=C(Nc1cccc(F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97951019 OLPQWLSAKREXAS-UHFFFAOYSA-N 457.161 5.503 30 40 JKEB CCCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1 97959799 WYDPTULJSRLQIQ-HXTHCWADSA-N 453.608 5.209 30 40 JKEB CCCCCCCCCCCCCCCCNC(=O)CSC(=S)N(CCC#N)CCC#N 100934583 SSXSEPJNRZZIGF-UHFFFAOYSA-N 480.788 6.731 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102504200 RJJHOCTVQYEMBY-NPJIAGGLSA-N 456.542 5.620 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102537179 HVMURXYJRAHRNB-LFVOPCPISA-N 466.515 5.132 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3cccc(OC)c3)sc2c1 102710266 RIQGNZFTTNEVEJ-MOBKVPTQSA-N 474.538 5.395 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)o2)c1 102715667 CQPLXSAAUZYDED-IAMBOQNYSA-N 474.538 5.449 30 40 JKEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2Cc2ccco2)cc1 102961629 RMXDNASGFASTAY-LRJXLTTPSA-N 483.977 5.411 30 40 JKEB CC1=C(C(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O 221817323 BHJQVNMWKZBCQV-MTKNRSCZSA-N 498.579 5.921 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)S2)cc1 408531237 LJAAQNDFKWZWBA-UUYOSTAYSA-N 469.393 6.772 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702976 XTWULMJKLJXGSY-JOCHJYFZSA-N 486.406 5.405 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3c(Cl)cccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408722253 FWBZXKHZDYMYJC-MZJWZYIUSA-N 482.392 8.005 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)S1 408738983 QVAPYPUSTJVSGV-MYYYXRDXSA-N 472.013 7.101 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)cc1 408752584 IKTLIHBPBMHWBD-UUYOSTAYSA-N 453.970 6.341 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S/C1=N\c1ccccc1 408862943 JLPNZFJGDLXDBN-RUTUFOKXSA-N 498.490 6.698 30 40 JKEB Cc1ccc2ccccc2c1Cn1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c2ccccc21 408896398 KSRXWCZNXCHDRT-UHFFFAOYSA-N 487.599 7.279 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)N2CC(C)C)cc1 408913677 RDUHILPCLIHDRC-WRIATZMJSA-N 461.543 6.423 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)cc2)c1 408917126 NDYSWTXEULEJGT-VJJXQLHZSA-N 480.589 6.971 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)SC1=Nc1ccc(OC)cc1 408962444 SDWSLYOTWKFWHB-OTGOLFGCSA-N 462.527 5.586 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1cccc(Br)c1 408984067 HWGMWRGZHJLETA-AFUMVMLFSA-N 478.371 6.238 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O 409044897 DDZAWSSAVQFYRT-DEDYPNTBSA-N 486.387 5.405 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1O 409072021 AFXPHLVPDINMMT-UHFFFAOYSA-N 463.618 5.835 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S/C1=N/c1ccc(Cl)cc1 409090850 PBDKGHSRVPHXSR-MKIITAJQSA-N 456.011 5.437 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)oc(-c2ccccc2)c1-c1ccccc1 409145287 NJINXPNQZZFKKP-UXHLAJHPSA-N 459.461 7.404 30 40 JKEB CCOc1ccc(/N=C2/S[C@H](Cc3ccc(OC)c(Br)c3)C(=O)N2CC)cc1 409146833 UXGWTOLNOMYZGN-KSHDEOPHSA-N 463.397 5.051 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409203472 XFZPEYHVHIGNPJ-WKULSOCRSA-N 485.411 7.031 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(F)cc1 409225723 KMVJMFYNKHXHPV-XQRPCZOOSA-N 493.535 5.606 30 40 JKEB CC(C)(C)c1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(C(C)(C)C)c1O 409283173 IRDMOIKKRDTEEN-UHFFFAOYSA-N 493.607 6.993 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(C)=O)cc2)o1 409284612 VCAHIFQVUAXRJH-UHFFFAOYSA-N 464.319 5.066 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409302316 DCHWZVKIMAUSQM-UHFFFAOYSA-N 470.960 6.192 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)CC 409333880 KDPQZBDEHJSQRZ-JKSUJKDBSA-N 456.384 5.732 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc(OCC)c1OCC 409344502 GSJNYXVNQDIXEY-FYJGNVAPSA-N 490.046 6.280 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409351576 WXTNNSIVPJVMKL-QGZVFWFLSA-N 498.052 5.463 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(OCc4ccccc4)cc3)c(C#N)c2-c2ccc(C)cc2)cc1 409364561 XMWWPWLXUBHMKD-XICOUIIWSA-N 482.583 8.432 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2ccccc2C(=O)O)o1 1531186485 JGYHAIYCUPISCM-ZMFRSBBQSA-N 494.345 5.297 30 40 JKEB C#CCn1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531282045 GSDHBOQYRMDUTG-HEOQCTJZSA-N 461.363 5.143 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)(C)C 1531382732 JHUFMNBELPEONI-STBIYBPSSA-N 475.976 6.175 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531384123 VJAYKMGDRNIKFQ-ZCTHSVRISA-N 488.547 5.272 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C(C)C)O[C@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037879216 GCAOEAFRRQZIPQ-YXVKNGOVSA-N 491.455 7.536 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1066140 YZUUMMSVFPNMLT-QHCPKHFHSA-N 462.933 5.198 30 40 JKEB COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC 1076859 ZHDPUBMEEQXBKK-SONOPUAISA-N 470.569 6.000 30 40 JKEB Cc1ccc2occ([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1 1459512 MUMHMWOUMKDPOJ-DXPJPUQTSA-N 454.551 6.142 30 40 JKEB O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1 1792992 RAYDJLOLQPARAR-AWEZNQCLSA-N 481.393 5.331 30 40 JKEB C[C@H](NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(N(C)C)cc2)c1C#N)c1ccccc1 1806638 DAWJQJYPZFUYMI-NRFANRHFSA-N 492.648 6.323 30 40 JKEB COc1ccc(OC)c(N/C(=N\c2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 2268404 BOORGAMLRSIDJU-UHFFFAOYSA-N 489.363 5.339 30 40 JKEB O[C@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21 2274236 BKQACYCBLLJVJL-LBPRGKRZSA-N 455.345 5.343 30 40 JKEB aggregator C=CCc1ccc(OCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c(OC)c1 2328218 SMDQNGWHCXAOCO-UHFFFAOYSA-N 456.542 5.278 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C#N)C1 2736337 PXISIDDUYFIIDA-AWEZNQCLSA-N 465.446 6.875 30 40 JKEB N#CCCS[C@H]1SC(=C2SC3=C(SCCS3)S2)S[C@@H]1SCCC#N 5542358 YUKLHGXOMTYTBG-UWVGGRQHSA-N 466.816 6.626 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3ccc(CC)cc3)c2C)C1=O 8438439 WVKFNAQFLQIACN-UQQQWYQISA-N 486.637 6.509 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCc3ccccc3F)cc2)C1=O 8438451 RNZIGKADXHIIMW-JLPGSUDCSA-N 489.568 6.257 30 40 JKEB N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2Cl)cn(C2CCCCC2)c1=O 8801754 KEAVLNQZLVTVEX-UHFFFAOYSA-N 489.959 5.127 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3cccs3)s2)c(OC)c1 8867514 WKBVPYMCAOGMLG-ZVHZXABRSA-N 464.572 5.587 30 40 JKEB Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 8917603 TYPZLYHCJIUKOQ-UHFFFAOYSA-N 455.008 5.795 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2)cc1 9264150 QVFDVRVHBHUUEI-SANMLTNESA-N 457.961 6.861 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424698 UODSKSSZYPDBHY-WINIVTDRSA-N 467.565 5.393 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CN2CCCCC2)cc1 9482697 RRBWBLANMQIMJM-NDEPHWFRSA-N 457.618 5.624 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)cc1 9781010 BIJVBLSBQUIUGW-OAQYLSRUSA-N 493.032 5.758 30 40 JKEB Cc1cc(C)c2c(c1)/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)C(O)=N2 12529131 YEMHRMPKCGAJMK-UHFFFAOYSA-N 499.936 5.084 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)nnc1C1CCCCC1 12800446 LUURDGHJOCWVDP-QGZVFWFLSA-N 454.640 5.860 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\[C@H](C)c2ccccc2)c1 13286060 ICHOFGVAJRZUAC-SCAFKBKYSA-N 457.624 6.603 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1c(C)cccc1CC 14133431 KONWEWYAWAYYKJ-UHFFFAOYSA-N 450.608 5.262 30 40 JKEB O=C1[C@H](c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N1C1CCCCC1 16771540 HXTJMLJUPFVEBK-UFVMTTLYSA-N 455.026 5.096 30 40 JKEB C=CCNC(=O)c1c(NC(=O)c2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12 16778317 NPBQVNOKHWZIQZ-UHFFFAOYSA-N 453.546 5.258 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 19855449 YUTOJLSLIOJTMJ-ZTQUAGCESA-N 489.612 5.797 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 26456487 OCHOVQDEWPUTKT-BVZFJXPGSA-N 473.960 5.637 30 40 JKEB N#Cc1c(OCC(=O)c2ccc(Br)cc2)nc2c(c1-c1cccs1)CCCC2 36646010 BDHXQZBXRXZVBJ-UHFFFAOYSA-N 453.361 5.585 30 40 JKEB N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 72272900 UKHYKMKDEKWDET-BUHFOSPRSA-N 481.571 5.178 30 40 JKEB Cc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c(C)c1 100512828 BFVIEHJCNXNPEW-RMLRFSFXSA-N 451.555 5.646 30 40 JKEB CC1(C)C[C@H]2C[C@@](C)(CN2CC#CC[C@](O)(c2ccccc2)c2ccc(Br)cc2)C1 100737876 FTZWVSCJAFFKKR-OIKPOIBNSA-N 466.463 5.979 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102856678 KIRMDESYXJYTJF-WOOAAIBNSA-N 477.523 5.201 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1 102862742 XSNVSQMCSWMBSA-YDJIHCHBSA-N 493.447 5.109 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)C34C[C@@H]5C[C@@H](C3)CC(c3ccccc3)(C5)C4)c2C#N)C1 104599138 UFIBGCAVTYTTBI-DZNAOXHPSA-N 488.653 5.764 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 118917423 XUDTWJGGQFHXCR-NQMIAPOESA-N 484.765 7.568 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)s1 138428054 IRGODGYMQSCMQS-QLQQVBKQSA-N 450.372 6.085 30 40 JKEB C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)COC(=O)CCc3ccccc3)CC[C@H]12 254483936 WPQKMAWYKDSBAX-XRUHEMOZSA-N 462.630 5.880 30 40 JKEB Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 408851973 OMTMTKQMZHZAIC-KSEXSDGBSA-N 478.717 5.801 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)cc1OCC 408915186 XDOUQJDPULOLRB-RNWNAKOZSA-N 452.620 6.585 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(CCCOC)C3=O)c2C)cc1 408936270 OYURVOSUELFALF-DSTPSKMHSA-N 489.641 6.133 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408938641 LIXXCZJFTHGBMW-IDHNXLSESA-N 499.452 7.899 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OC 409009749 BSUBVSAJNRDUCF-XSFVSMFZSA-N 485.005 5.039 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 409037908 ODXDOJMXMDNSOV-IJFXDBOGSA-N 493.257 6.120 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409052897 BGOBZFHGSDNFNE-PYAUOHCOSA-N 489.487 5.081 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(O)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 409082480 JHTTXOZTTIKCMV-HVAQTUQNSA-N 467.034 7.261 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409093018 YNFATTGSYYHKSL-OPEKNORGSA-N 465.771 6.718 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OC)c1OCc1cccc2ccccc12 409112868 GUHRAGQRZAIMIP-UHFFFAOYSA-N 458.001 7.730 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(Sc4nc[nH]n4)c([N+](=O)[O-])c3)c2C#N)C1 409188921 KPSBWHRWFRMQAR-ZFVWIKOCSA-N 466.592 5.699 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1 409199057 AWXOQEKVZDDGKZ-WYMPLXKRSA-N 499.213 6.583 30 40 JKEB O=C(COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1ccccc1F 409298554 OONRVIVTVJWAPT-UHFFFAOYSA-N 498.558 5.483 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409405290 SZGOCKSGULQQEW-UHFFFAOYSA-N 495.582 6.986 30 40 JKEB CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2ccccc2)c1 1531384822 NANYPMMAHWLXOU-AJBULDERSA-N 474.564 5.591 30 40 JKEB Cc1sc(NC(=O)CSc2nnc3n(Cc4ccccc4)c4ccccc4n23)c(C#N)c1C 1364884 NVWMFTIAWMRLKS-UHFFFAOYSA-N 472.599 5.013 30 40 JKEB Cc1sc2c(c1C)C(=O)NC1=C(C(=O)c3cccc(Br)c3)c3ccccc3CN12 1797754 WASPVVGSPKRWBB-UHFFFAOYSA-N 465.372 5.443 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cccc([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 1879916 DGZYCCHHTBIVIK-LQKURTRISA-N 453.454 6.161 30 40 JKEB O=C(Oc1cc(Cl)ccc1Cl)c1ccc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)cc1 1883685 LKRKOLJZFJFFKT-OKCVXOCRSA-N 487.342 7.771 30 40 JKEB CCOC(=O)C1=NN(c2cccc(C)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2234895 SCHDCVVSSGLVQE-HSZRJFAPSA-N 453.589 5.110 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C(C)=O)cc2)c1 3479605 AVXPGGHZIWIWGR-UHFFFAOYSA-N 468.962 5.176 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1ccccc1Cl)C(F)(F)F 3627889 UOTTXZZNNNYTAP-QHCPKHFHSA-N 494.872 5.200 30 40 JKEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 6444400 UDXHIZDBJLXNNF-XMMPIXPASA-N 460.574 5.255 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 9380044 YCLPZLXVKZNRPI-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)c(Cl)cc1Cl 9482222 FQDDYTHBBREGRP-XMMPIXPASA-N 487.427 6.801 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2)cc1 9482363 LOVZNAJMYHSPDH-SSEXGKCCSA-N 494.639 6.008 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(OC)cc1 9497726 ACOAVRORBNQIMZ-UHFFFAOYSA-N 472.570 5.663 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@@]1(O)O[C@@H]2c1ccccc1 12657152 XZZPIAIYKCQMDS-MUOMMKCVSA-N 468.637 7.186 30 40 JKEB biogenic C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 12661268 MZBVEIDYCNWRKM-KYCDKNPQSA-N 477.645 6.436 30 40 JKEB biogenic C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S 13517377 WQPZTMFQZUJXSU-WOJGMQOQSA-N 480.836 6.069 30 40 JKEB COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC 13568654 GFGQXOOQTYDPFE-PXNSSMCTSA-N 463.574 5.014 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 13841991 FIQSQSXGCNEZGW-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccco1 15920402 BPYOUYIALLNBQQ-HSZRJFAPSA-N 483.565 5.058 30 40 JKEB COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1 15945575 FSFRNXDBSIVUKY-HJHSVFMCSA-N 476.642 6.919 30 40 JKEB N=C1S[C@H](/C(=N/c2ccccc2)c2ccccc2)[C@H](c2ccccc2)N1c1ccc(Cl)cc1 16478201 QPVVBGYBWRXTIT-WOCBWDTMSA-N 468.025 7.759 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 16733441 AZFNNWJOJJZUFF-RUZDIDTESA-N 499.051 5.782 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C(/C=C/c2ccccc2F)c2ccc(Br)cc2)c([N+](=O)[O-])c1 21487015 AIBJQMUZXNWRCQ-YVVPDMAKSA-N 485.269 5.934 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 21775354 RBZYLGSBSQJZIS-XMMPIXPASA-N 456.546 5.111 30 40 JKEB CCCCOc1cccc(C(=O)/N=C2\SCCN2C(=O)c2cccc(OCCCC)c2)c1 22536541 RCCJATUKVNYBOY-QPLCGJKRSA-N 454.592 5.430 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCCCC3)ccc1OCc1cccc(C(F)(F)F)c1 35812651 AAFKHXHXFJZDOX-UHFFFAOYSA-N 481.518 6.468 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1C 59224045 ACGCTZYEHHRSQA-QFEZKATASA-N 472.013 6.851 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)cc1 59249303 TZTKKPNDOXJURI-JFLMPSFJSA-N 462.502 5.198 30 40 JKEB CCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)c1 59322889 SXVOGBRVXOJGTN-NRFANRHFSA-N 466.368 6.558 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)Nc1ccc([N+](=O)[O-])cc1 59474811 RCOHAWWJFNOHPC-FSJBWODESA-N 493.526 5.594 30 40 JKEB C[C@@H](C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 68568582 LYZCGZWGQVKVSU-REOHCLBHSA-N 492.125 5.717 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC 96023885 TWFMQZXDUHCZFN-GVEJJQTFSA-N 488.753 7.089 30 40 JKEB biogenic COc1ccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 100041971 FVKNTTWKCCFHPH-UHFFFAOYSA-N 496.219 5.576 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(OCC)c1OC 100275619 HCJPVYJWAKRURS-RZZGQMAMSA-N 452.576 5.073 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102701272 SAOCWMOBKAQDGY-HOGKFDNTSA-N 482.920 5.060 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(C)cc3)sc2c1 102714602 QVLOWTQQAGZYDG-ZHHPLPSFSA-N 472.541 5.933 30 40 JKEB O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 102876982 BTQAHSXTOZOYNH-YDJIHCHBSA-N 452.279 5.215 30 40 JKEB FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(F)[C@H](F)C(F)(F)F 103538315 ZJIABALXPUNTFM-UWTATZPHSA-N 482.105 5.938 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(OC)c(OC)c1 104360292 CMICOWQGWQYLIA-XAYXJRQQSA-N 463.732 6.983 30 40 JKEB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccccc5C)(c5ccccc54)[C@@H]3C2=O)cc1 105159961 YWJVRXGSOSEGBL-OTDFFUQNSA-N 498.582 5.957 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4ccccc4)N(CCCOC)C3=O)cc2[C@@H](C)CC1(C)C 223535026 FKQXIEFSMWUADR-WWEOUWBHSA-N 477.674 6.439 30 40 JKEB N#Cc1cn(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)c2ccccc12 226362436 JABAUALAPSVWAW-JXMROGBWSA-N 462.259 5.797 30 40 JKEB CCCCCCCCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC 408539310 GSLNKQZZVWYWGK-QGOAFFKASA-N 483.428 5.303 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1-c1ccc(N(C)C)cc1 408739289 AYFRMRUYWQQCIO-HMAPJEAMSA-N 495.446 5.814 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)c2ccccc12 408913924 VGPNHNYIHLTQBW-RZLFDSSBSA-N 464.590 7.214 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(C)c3)c(OC)c2)C2=C1CCCC2=O 408923163 OZHGNQDXHKTXEF-UHFFFAOYSA-N 471.597 6.016 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2\S/C(=N/c3ccccc3)N(CCOCC)C2=O)cc1OCC 408930440 XCPARMIOQPEPRW-HYGCKLKYSA-N 490.625 5.466 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3cccc(C(=O)O)c3C)N(C)C2=O)o1 408960506 GBIPFUHTFQOFNR-UHNDKFMOSA-N 476.510 5.194 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc2ncccc2c1 408967492 SNUGGWBQJAYMRL-QXUDOOCXSA-N 459.637 7.861 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1ccccc1Cl 408987326 OBWLSIXMLKBHBA-MZJWZYIUSA-N 477.973 6.446 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)c3ccccc32)c1 408995637 MQZBFMBLBADOAC-MPVBVHJXSA-N 499.639 7.807 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OC)c(OCC)c2)C1=O 408996521 IMSUEDFQDAYTFX-AQTBWJFISA-N 459.951 5.291 30 40 JKEB CCOC(=O)c1ccc(Cn2cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c3ccccc32)cc1 409040362 YLHZMTSFLHUSFS-KNBZMSCYSA-N 489.391 5.580 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409045643 ZYZBBFAGAINMCA-DHRITJCHSA-N 498.333 5.442 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409075489 WEXVEJQRQAWDMT-WOJGMQOQSA-N 464.768 5.904 30 40 JKEB C=CCOc1c(Br)cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC 409077261 CZPAVXQKASRETK-NKZWWHGNSA-N 487.463 6.857 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Br)c1OC 409090775 QBVLTDDXQKKVFN-WEPAEKJRSA-N 475.452 6.691 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1CCc1ccccc1 409097668 NEKZWJUPHWKDMJ-ZCHNHGOOSA-N 469.610 5.370 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409101648 QAUQFRAWVMQVOE-YCPBAFNGSA-N 486.142 6.628 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409105092 JDDQTHILIAWXQV-XAZZYMPDSA-N 499.489 5.951 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409129957 LLNQHIRKLZFYAI-LICLKQGHSA-N 482.161 5.414 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409131685 WMSPMNJZOAAQOT-XKZIYDEJSA-N 473.941 5.191 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(OC)cc4)N(CC)C3=O)c2C)cc1 409238212 CUOPDCPNOAHMMF-JMCHZZBBSA-N 475.614 6.125 30 40 JKEB CCN(CC)c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 409250594 REZNJMUYUQFYBH-XDHOZWIPSA-N 478.843 6.149 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(O)ccc3ccccc23)cc1C(C)C 409280829 MGHJZHFMQUPNRO-UHFFFAOYSA-N 477.564 6.245 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCCCC4)o3)cc12 409292510 UKKASQOEWQQTPG-UHFFFAOYSA-N 482.540 5.674 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc12 409324554 TUQHFXADMKBFST-UHFFFAOYSA-N 489.373 5.439 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc(OCC)c1OCC 409348083 OZCKZDRSXRUFFB-HZHRSRAPSA-N 494.613 5.504 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cc(C)ccc2C)c1C 1531312325 SGASXHZNVHKJHM-RWPZCVJISA-N 491.433 6.018 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2038218755 KONAXQKGWYDUTG-FCMCFFIESA-N 482.749 7.776 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)c1O 864869 KQVGIVGLGSGLKB-BRJLIKDPSA-N 451.320 6.339 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc(Br)cc1 2151219 PQNWLQZXPVYMOZ-DEOSSOPVSA-N 499.408 6.113 30 40 JKEB CC1(C)CC(=O)c2c(nc(SCC(=O)c3ccc(Cl)c(Cl)c3)c(C#N)c2-c2ccccc2)C1 2889274 IRRXBYCCAUAZGQ-UHFFFAOYSA-N 495.431 7.057 30 40 JKEB Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1SCc1cccc(C(F)(F)F)c1 3128565 XKPDLSCQVBDMAM-UHFFFAOYSA-N 495.395 6.281 30 40 JKEB C=CCn1c(S[C@H](C(=O)c2c[nH]c3c(CC)cccc23)c2ccccc2)nnc1C1CCCCC1 3425222 HPAAHCZUFSXDBJ-MHZLTWQESA-N 484.669 7.272 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4059635 HTCKHLQCDOAEHC-SANMLTNESA-N 459.586 5.823 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc(O)c3)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089377 MADGAUPKISSMOK-SLJQUXCSSA-N 459.596 5.609 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccccc3O)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21 4091135 WIOBZAZDYAGTAZ-SMTACHQSSA-N 494.041 6.262 30 40 JKEB CSc1ccc(/C=N/c2ccc3cc4ccc(/N=C/c5ccc(SC)cc5)cc4nc3c2)cc1 8397755 IOMPDUAZPQLRGH-GFTXTJKWSA-N 477.658 8.333 30 40 JKEB COc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1 8916045 JUSZZTNQURGBDH-VWLOTQADSA-N 477.516 5.216 30 40 JKEB C[C@@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)/C=C/c1ccccc1 9209493 DRACRFARLBOXGF-AZOCMHJWSA-N 458.513 6.014 30 40 JKEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1c(C)nn(Cc2ccccc2)c1C 9292878 VQSVMPDVTSJZJS-OKCVXOCRSA-N 461.573 5.538 30 40 JKEB Clc1ccc2nc(N/N=C/c3cc4cc5c(cc4nc3Cl)OCO5)nc(-c3ccccc3)c2c1 9374732 AUVIXELMMFHOLP-KVSWJAHQSA-N 488.334 6.327 30 40 JKEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2Cc2ccc(F)cc2)cc1 12420330 IEWKBEYATHIPHS-WNMDNWPKSA-N 493.560 5.003 30 40 JKEB COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 12951746 RVHYMIXRPKDFDK-AQVZPXNUSA-N 470.352 6.455 30 40 JKEB O=[N+]([O-])c1ccc(CO/N=C(\c2ccc(Br)cc2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 12957714 GMRXPKUBGDDUFO-DKXKJSFHSA-N 485.765 6.735 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2ccc(Br)cc2)cs1)c1c(C)cccc1C 13001830 OOQRATGQGITRCP-VAWYXSNFSA-N 455.377 6.103 30 40 JKEB C=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 14119787 SWGGYORXWUBNIR-UHFFFAOYSA-N 482.915 5.446 30 40 JKEB O=C(C[C@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 16477310 FWTIDJFJLMPZMZ-LDNVYYCDSA-N 479.623 8.322 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1O 16610620 SBYMDMJEDONQOI-ZXSUQFSISA-N 459.502 6.771 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC 18200925 LRNIJALUJGNTFR-FPTDNZKUSA-N 471.344 5.018 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Oc3ccccc3)cc1)c1c([nH]c(N3CCCCC3)nc1=O)N2 19820024 VQAPBTUSZWAVOW-HSZRJFAPSA-N 468.557 5.117 30 40 JKEB O=C(/C=C\c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1ccccc1Cl 20029419 OCNIGDYFRLSKGD-DSTYWPJMSA-N 459.885 5.221 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 20442954 JLGMKPYWTPRJTK-AREMUKBSSA-N 492.660 5.691 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OC/C=C/c4ccccc4)c3C)C1=O)cn2C 28182515 VOHJYRIJMRFOLU-NQQUQCKKSA-N 451.522 6.204 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(O)cc3)c2c1 35165065 UAWHOXPAZLHOFL-AREMUKBSSA-N 482.536 5.012 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c(C)c1 59302125 TZSRPJGQSZSICP-FOKLQQMPSA-N 464.768 6.692 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 59461270 ZLBRKYURSUFNOV-XODNFHPESA-N 495.456 8.505 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 66091518 QZCFCGNCEJPVQV-XMMPIXPASA-N 459.546 5.454 30 40 JKEB CCCCCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 70687448 WAKFJZUUTHQIII-LJAQVGFWSA-N 486.616 5.498 30 40 JKEB biogenic CCCCCCCCCCCCn1c([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21 97954482 VNPDQNYVXPCIOU-XMMPIXPASA-N 475.677 7.486 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(OC)cc4)c3C)C(=O)N=C2S1 97964954 TVYWBTPTSWROBH-YRKOIEFQSA-N 477.634 6.082 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC(C[N+]1(C)CCCCC1)C[N+]1(C)CCCCC1 100770992 OVPCIHCOOSNJHS-UHFFFAOYSA-N 494.849 7.641 30 40 JKEB CCCCCCCCCCNC(=S)N1CCN(C(=S)NCCCCCCCCCC)[C@H](C)C1 100988623 XUXGCCACBDCUDS-RUZDIDTESA-N 498.891 7.023 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2S1 101196426 REKNJHKMSFBYLF-CLKGNMONSA-N 461.635 6.133 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)cc1 102932148 YCURDDZOYMNJEO-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB O=C(COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl)Nc1ccc(F)cc1 107875308 SMERWASDDIYZJH-UHFFFAOYSA-N 495.934 5.625 30 40 JKEB NNC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 199547212 VGBBWMZKANFRIH-UHFFFAOYSA-N 470.257 6.315 30 40 JKEB CCCOc1cc(Br)c(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCC 408528153 CSNWTWVUMUWOAT-UNOMPAQXSA-N 461.381 5.528 30 40 JKEB COc1ccc(C(=O)/C=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 408668369 WJRXOJRQFHKZST-AWNIVKPZSA-N 457.311 5.603 30 40 JKEB COc1ccc(OC)c(/C=N/c2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)c1 408719040 HCCLUIBWNBKESP-VVEOGCPPSA-N 496.475 5.710 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC(C)=O)cc4)c3C)S2)cc1 408765171 KLPANJPXTYSNGQ-IWIPYMOSSA-N 459.571 5.473 30 40 JKEB CCOC(=O)Cn1c(C)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c2ccccc21 408807336 BVBKHUQIVRITEK-PMERELPUSA-N 464.565 6.339 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c([N+](=O)[O-])cc1OC 408906730 JZCXQTWYFZKRBC-WRIATZMJSA-N 475.526 5.416 30 40 JKEB O=C1/C(=C\c2cc(Br)ccc2O)S/C(=N\c2ccccc2)N1Cc1ccccc1 408910234 JAVBAZRSXPSUSK-LISDSOCTSA-N 465.372 5.959 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4cccc(C(=O)O)c4C)N(C)C3=O)o2)cc1 408931912 RZJFCXFDWSNHNH-QUSCMMCHSA-N 464.568 5.980 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(Cl)cc2Cl)sc2c1CCCCCC2 408970730 CRDLURBOAABUMI-JFLMPSFJSA-N 457.426 7.717 30 40 JKEB CCOC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1 408972302 PAZRZEZDHBOKFS-MTDXEUNCSA-N 460.599 6.587 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409010725 DFVSWTMKWZAQBW-HQYQRZIKSA-N 451.773 5.735 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 409068912 KGIFEAKQZZASNP-LUOAPIJWSA-N 484.261 6.945 30 40 JKEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C1=O 409084450 BQOAMWRNJOFTCG-ZDLGFXPLSA-N 493.412 5.359 30 40 JKEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409093615 BHAMEWSVJNBVQD-MUFRIFMGSA-N 466.501 5.294 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccccc1Cl 409200588 IKCCHEUYKUJPQO-AFUMVMLFSA-N 491.756 6.673 30 40 JKEB CCc1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1 409201761 NXMOELGIZWXJCM-ZMOGYAJESA-N 455.854 6.270 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409211320 NJLPNVYTYSZLQN-DHRITJCHSA-N 469.881 6.715 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(OCC)c2)cc1 409214023 WWFMBVBIFPBMKI-PCLIKHOPSA-N 459.951 5.656 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S/C1=N/c1ccc(OC)cc1 409242404 UQWWATOHRWIZDL-DRMKFXMXSA-N 476.514 5.415 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Br)cc1 409349616 VPKXHJLDRMSPQU-XDHOZWIPSA-N 490.444 5.596 30 40 JKEB Cc1cc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)ccc1Br 409386654 QZHWROJFMXOONV-BRJLIKDPSA-N 471.420 6.554 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(N2CCCCC2)cc1 1531170434 YHNZZVRDQQBZFX-QQXSKIMKSA-N 467.411 5.329 30 40 JKEB Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1 663333 SKIFQVDZGZKECX-UHFFFAOYSA-N 465.003 5.735 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3cccs3)sc2c1 703112 ARJORWNVUAKPRL-NRFANRHFSA-N 472.547 6.195 30 40 JKEB aggregator COc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1 893727 VYYWWAXUPJIGOM-KPURRNSFSA-N 464.565 6.006 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)c1 1077514 YXGVIBVJLRLCIB-HFJWLAOPSA-N 464.487 6.694 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)ccc1OC(C)=O 1077663 DCCJNLBRFIXPMV-ONOMSOESSA-N 468.553 5.908 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414756 HDPHWQGNQROUAF-AREMUKBSSA-N 484.527 5.527 30 40 JKEB O=C1C(O)=C(C(CCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 1707221 HBNRXXODWCRBLL-UHFFFAOYSA-N 464.473 5.018 30 40 JKEB in-vitro C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([C@@H](C)CC)cc1 2450186 MVQFKXDLGWZHTP-IBGZPJMESA-N 450.608 5.596 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 2450924 XATXHJCZPNONSR-UHFFFAOYSA-N 469.054 6.430 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 3100779 DTHYISLWHFINLH-QFIPXVFZSA-N 462.417 6.473 30 40 JKEB CCCc1cc(=O)[nH]c(N/N=C/c2ccc(OCc3c(Cl)ccc(Cl)c3Cl)c(OC)c2)n1 6143450 ODRQFSKKWCWAKA-KBKYJPHKSA-N 495.794 5.716 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8894357 QEBHRPUMGBCMJQ-QFIPXVFZSA-N 492.959 6.434 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 9331207 AACCBDWOQWHQLN-QHCPKHFHSA-N 476.916 5.090 30 40 JKEB C=C(C)COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(OC)c(OC)c2)c(O)c1 11866375 NZKVUVJEBMXLMV-UHFFFAOYSA-N 461.440 5.089 30 40 JKEB biogenic Brc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCc1cccc2ccccc12 14408451 IONXFWZCWTXJCL-JFLMPSFJSA-N 488.410 7.237 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3cccc4ccccc34)ccc3ccccc23)cc1 16157789 NXUWNQTUYHDOAU-NDZAJKAJSA-N 494.572 5.833 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c(O)nc(SCc3ccccc3)nc1N2 17189602 LBECVGXFOJNTPH-LJQANCHMSA-N 494.414 5.802 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 18199339 RBHNHBXTLDINBO-OAQYLSRUSA-N 452.327 5.647 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4O)cc3)nc2c1 22741253 VUZGJPSSSKNHBQ-ZKJHFGPLSA-N 483.793 7.880 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\[C@@H](C)c1ccccc1 28615357 CFCDKBFBYHALSA-OHZBWNJISA-N 472.079 6.934 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)ccc1OCc1cccc(C(=O)O)c1 59302445 QTUHAABRHGPFOK-OYKKKHCWSA-N 488.565 5.481 30 40 JKEB O=C(O)c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c1 59427638 QZGMZBWAZFPQDM-AJBULDERSA-N 487.515 7.168 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(C(C)C)cc2)c1 85409649 TUDGYUMPFXSVDO-DEOSSOPVSA-N 451.563 5.212 30 40 JKEB CCOC(=O)c1c(-c2ccccc2)csc1N/C=N\[C@@H]1C=C(C)N(C)N(c2ccccc2)C1=O 95482114 AMAHUZCRWDWFBG-JOCHJYFZSA-N 474.586 5.198 30 40 JKEB CC(C)[C@H]1CC[C@H]2[C@]3(C)CCC4=C(CC[C@@H](C(C)(C)C=O)[C@]4(C)CC(=O)O)[C@@]3(C)CC[C@]12C 96023597 WODHWLGTVYKRQF-PWWKQHFHSA-N 456.711 7.688 30 40 JKEB biogenic CCCCCCCSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 97954858 GXVHLAMPTJXXNX-UHFFFAOYSA-N 470.708 6.754 30 40 JKEB CCCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CCCCC)cc2)cc1 98001163 WAOGPEUSEHDNDN-UHFFFAOYSA-N 465.638 6.548 30 40 JKEB biogenic O=S(=O)(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(Br)cc(C(F)(F)F)c1 98072708 OAOXYNXBRCMMEV-UHFFFAOYSA-N 466.172 5.427 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(Cl)c3)S2)cc1 100172531 ZPHIGTLLTNNLPV-BPMVYWJCSA-N 474.026 5.889 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(C#N)c2-c2ccc(OC)cc2)cc1 100182210 LAOXQTUPKKGRSS-IPPBACCNSA-N 497.463 5.890 30 40 JKEB CCCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc12 100821867 DJNPYGLSNJGSNO-UHFFFAOYSA-N 487.618 6.458 30 40 JKEB COc1ccc(/C=N/c2ccccc2-c2ccccc2/N=C/c2ccc(OC)c(OC)c2)cc1OC 102104683 LBJZBNISWVGOFG-GKTLAHRSSA-N 480.564 6.889 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102541833 QNDZYNSYEJQHJY-YDJIHCHBSA-N 473.743 5.664 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102865784 YUSQYFIADFMSHU-HOGKFDNTSA-N 472.566 6.122 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1 102883208 HESNBPRHRIOUMP-YDJIHCHBSA-N 466.440 5.340 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102928790 JVEONSGGJLWZER-MRJHHRETSA-N 490.581 5.378 30 40 JKEB CC(C)CCCC[C@H]1CCC[C@H]2C/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](CC(=O)O)C[C@H]12 104251156 VEQKPFLHRUZVGD-MJXQTDEGSA-N 488.585 6.405 30 40 JKEB Oc1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5)ccc4O)ccc3o2)cc1Br 109503596 ABSUICFGAZOFSI-MUFRIFMGSA-N 499.364 7.010 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 118917022 CCKNOAYOJLVIGT-CGXIFQHUSA-N 474.588 6.263 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@]2(C#Cc2ccccc2)OC(C)=O)C1 253612290 GUVMUMWXSXVALS-DIMNTTOMSA-N 476.657 6.314 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408587800 AGWLIDGOVPBMKK-LGJNPRDNSA-N 496.317 5.367 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4c(F)cccc4Cl)cc3)c2C#N)C1 408601263 JKFZNTNNGSOSRS-UHRFHUGISA-N 481.036 7.893 30 40 JKEB Cc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)c(C)n1-c1sc2c(c1C#N)CCCC2 408735487 SRYGCKPRHURVRA-UHFFFAOYSA-N 460.628 6.162 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)OC)c(Cl)c4)c3C)S2)cc1 408752337 DOBUIGQIJKBFIP-QRVIBDJDSA-N 494.016 5.988 30 40 JKEB C=CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408803555 QKMNTEFSCKMNLB-XUWWGBMTSA-N 463.623 6.314 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc1 408844422 IMWSBLSIDSSSQM-FFKKSUQSSA-N 466.606 6.632 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2F)c(OC)c1 408846477 SOCDWLPNEPAYIV-SANMLTNESA-N 499.538 5.545 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 408871115 VXZQIKMBTQMDDM-YVLHZVERSA-N 481.332 5.372 30 40 JKEB C=CCn1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)c2ccccc21 408909750 DVFSPCGBWRQAMR-AGPWXHRDSA-N 469.654 7.326 30 40 JKEB O=C1C(=Cc2ccc(OCc3ccc(F)cc3)c(I)c2)C(=O)c2ccccc21 408913760 NPCDNJFUOLKGKL-UHFFFAOYSA-N 484.264 5.472 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408935690 INYWTQUMUNDZSW-WTXGPGAFSA-N 462.593 6.983 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1cccc(F)c1 409077486 DZLHAGJORGLUBC-JLPGSUDCSA-N 457.501 5.876 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OCC 409111321 HWXMZCPKMPDQAN-UNOMPAQXSA-N 454.364 5.403 30 40 JKEB C=CCc1cc(CNc2ccccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409120982 UZSLLRSVWVWELV-UHFFFAOYSA-N 472.006 6.155 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O 409169723 YQNVJBRLNBJSQV-VIZOYTHASA-N 494.164 5.025 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)o1 409174697 NZXBGLFRDILQLG-BFCUSEMNSA-N 496.548 6.362 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)o2)c(Br)c1 409228130 UKZRDSFEXPDEFA-ODLFYWEKSA-N 473.779 6.563 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3ccccc3I)o2)c(Br)c1 409253478 UWYYHHYWOFZSBE-NHDPSOOVSA-N 466.116 6.373 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc2ccccc2c1 409288673 BIDXXYLLIIFEFM-UHFFFAOYSA-N 485.385 6.109 30 40 JKEB Cc1ccc(Cn2c(C)c(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c3ccccc32)cc1 409301738 BZXGLERMGMCWEB-UHFFFAOYSA-N 499.412 5.969 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c(OCC)c1 409320107 PBBFQYRATHSCEZ-UHFFFAOYSA-N 472.383 5.181 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(Cl)c1 409353734 QMAGGALVECVMPM-UHFFFAOYSA-N 479.005 5.889 30 40 JKEB C=C(C)[C@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 585266783 HMMMXGFYUAAAOQ-JAZPSEKLSA-N 484.592 7.085 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 707973 DNUKFLKWOCQEEK-KDYSTLNUSA-N 457.570 5.543 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N[C@H](C)c3ccccc3)c2C#N)cc1 1806634 NNMMSCROSDSKNI-HXUWFJFHSA-N 479.605 6.265 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 2058479 SFQMQPVFPWQVBS-BTYSJIOQSA-N 484.640 5.990 30 40 JKEB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2391113 YCILIQYKLJUAQN-KBVAKVRCSA-N 482.975 5.065 30 40 JKEB Cc1ccc2nc(-c3cc(/N=C/c4c(C)c(C#N)c5nc6ccccc6n5c4O)ccc3Cl)oc2c1 2843537 WBALLGRIOJJIJY-XAZZYMPDSA-N 491.938 6.894 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4cccc(Br)c4)oc3c2)ccc1Cl 3090377 UNBUOEFVLVYISW-FOKLQQMPSA-N 456.683 6.570 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(Cl)cc3)S/C2=N/c2ccc(OC)cc2)cc1 3331390 WIMDQBSXBVUKPR-GOESLVMASA-N 464.974 6.161 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)ccc1OCc1ccccc1 6600642 CHCHIHUWRZWQFZ-FADJLKOXSA-N 498.582 8.214 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c(F)cccc2Cl)cc1OC 8846794 LAZJQOHRNIEPBE-UULLZXFKSA-N 492.978 6.866 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCC3)[C@@]12C#N 9041038 JGXSHQPIXJEUSU-QLBJFCOMSA-N 479.719 5.880 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)c(C)c1 9085831 QQRTZLMTQBGBMB-RUZDIDTESA-N 472.541 5.053 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Br)ccc2OC)C3=O)cc1 9157992 JJUCJFOWEXWWJA-UUYOSTAYSA-N 481.298 5.302 30 40 JKEB CCc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2C2CCCCC2)cc1 9305714 YJACNDZRPMWCJR-BVGVAWRYSA-N 464.587 5.649 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)sc2c1 9360510 YSDQWNAQTOVVDJ-CMJOXMDJSA-N 483.549 5.106 30 40 JKEB CCOc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 9420232 QMSJVSYJZCWJDV-XKZIYDEJSA-N 456.903 5.123 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1cccc(I)c1 10034836 BOTQJODWQXUBNN-UHFFFAOYSA-N 499.329 5.354 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3ccccc3OCc3ccccc3Cl)n2)cc1 11992261 LWUAAPSFRTWKKX-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB COc1ccc(/C=C2/CC(C(C)(C)C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC 12436601 TXCISFRNGOMHIN-AYRZQKSOSA-N 450.575 6.213 30 40 JKEB CC[C@@]1(C)Cc2c(sc(NC(=S)Nc3sc4c(c3C#N)C[C@@](C)(CC)OC4)c2C#N)CO1 12650142 LCFDOBLTZSKOPX-ZRZAMGCNSA-N 486.688 5.845 30 40 JKEB COc1c2c(cc3c1[C@H](C#C[C@]1(C)CC[C@@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 12660660 DVCAFCGULOZKGX-BWWGFDDFSA-N 490.620 5.199 30 40 JKEB biogenic C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)nc2sc3c(c2c1=O)CCC3 12768787 VINKTPVLZJEAMK-ZDUSSCGKSA-N 460.024 5.214 30 40 JKEB COc1ccc(-c2nnc(S)n2/N=C/c2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc1 13147805 LDBHGDXFVOBEJD-AFUMVMLFSA-N 463.950 5.030 30 40 JKEB CC(C)c1cccc(C(C)C)c1/N=C/c1ccc(/C=N/c2c(C(C)C)cccc2C(C)C)cc1 13410068 DZPMXXSRJPFJID-ZXHXELASSA-N 452.686 9.681 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14133430 ATALLJNOEQUKFB-UHFFFAOYSA-N 472.998 5.053 30 40 JKEB COc1ccc(/N=C/c2ccccc2OCOc2ccccc2/C=N/c2ccc(OC)cc2)cc1 16216050 NISAUMHWMKVIEH-LVXWCJCWSA-N 466.537 6.620 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)cc1 16713792 SOSWZYPHTUVDJB-QHCPKHFHSA-N 471.981 5.298 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CNCCc3c[nH]c4ccc(F)cc34)c3ccccc23)cc1 16957677 HPSONYNAYXPGNY-UWURSXPMSA-N 495.598 5.659 30 40 JKEB Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2Cl)N=C1O 18193146 YPHAKNIGOVLDOK-DVJAICMQSA-N 469.781 5.746 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(Cl)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18196884 XXAIYRTUHFEQIG-AOMKIAJQSA-N 473.985 5.839 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 19892363 DVVNTCYYPQKXNA-WINIVTDRSA-N 493.575 5.548 30 40 JKEB O=C(/C=C/c1cc(Br)c(O)c(Br)c1)c1ccc(Cl)c([N+](=O)[O-])c1 25423026 XXMSDNDYSKBTTE-DAFODLJHSA-N 461.493 5.375 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c([N+](=O)[O-])c1 59399040 RHGZYQDYEFEGKM-FOKLQQMPSA-N 461.261 5.835 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO 85809062 QAJHAMGOPUEFRR-NDEPHWFRSA-N 470.779 8.265 30 40 JKEB biogenic CCN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201632 WMJWPKSDMQUOST-SMTACHQSSA-N 461.587 6.703 30 40 JKEB COc1cccc(/C=N/c2cccc(NC(=O)c3ccccc3Cl)c2)c1OCc1ccccc1F 100384333 DLQVETVSEPLZGH-KBVAKVRCSA-N 488.946 7.070 30 40 JKEB CC[N+](CC)(CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100744193 MFUCFIXJPGPRBR-ZMMRYJHASA-N 462.695 5.359 30 40 JKEB biogenic C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 101287288 ZLTWRLKYDFLAHE-NPJIAGGLSA-N 454.526 5.396 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102859031 GPKZMRMAPWARKL-NHFXJNLRSA-N 462.552 5.301 30 40 JKEB Cc1ccc(Cl)cc1NC1=C/C(=N/S(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O 103321538 JBWNSPYVQXLCFA-OLFWJLLRSA-N 479.001 6.142 30 40 JKEB CCC(=O)O/N=C(\C)[C@H]1[C@H](C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913418 XFJLKJQWWVLROM-PZESWUEYSA-N 488.625 5.329 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118914725 NYPBNWJYMDPZBY-IMOHJXHASA-N 484.768 8.875 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O 245241898 SUURMYYZEKZULM-WZXASEFTSA-N 462.552 6.551 30 40 JKEB O=C(O)c1ccc(Cn2cc(/C=N\c3ccc(I)cc3)c3ccccc32)o1 408542206 IENCJFVKOGZNPF-KSEXSDGBSA-N 470.266 5.336 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F 408779827 LPEOGNXEBLCNKN-ASZNLBCTSA-N 474.601 6.295 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S1 408863662 UCAZKQZLMAEAHY-GRSHGNNSSA-N 474.325 6.362 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OCc3cccc(Cl)c3)S2)cc1 408886897 MXDYBGMUDWCEDE-HMAPJEAMSA-N 480.973 5.828 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O 408983806 CSRBDLCCLXQKKA-OEAKJJBVSA-N 464.924 5.764 30 40 JKEB CC(C)(C)c1cc(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)cc(C(C)(C)C)c1O 408984464 HLHARLKHBRYJQG-UNOMPAQXSA-N 453.564 5.787 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1c(F)cccc1F 409009611 GVTNOZNQBBYKMV-KKMKTNMSSA-N 469.900 6.407 30 40 JKEB O=C(O)c1ccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 409069014 VHHANWOBSFMFKV-RPPGKUMJSA-N 459.380 5.337 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccccc4C#N)cc3)c2C#N)C1 409078330 HKKCSYWFVVCOET-CISRBEIWSA-N 453.611 6.972 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 409087800 HSWLMDUETLJYTD-HAHDFKILSA-N 484.349 6.526 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OC)c1OCc1ccccc1 409098509 OZXOHWGKBMYUHI-WKULSOCRSA-N 485.462 6.376 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409109967 OTAZGWWCPLIXEY-UHFFFAOYSA-N 486.439 7.710 30 40 JKEB Cc1ccccc1OCCn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21 409131432 JJRGTBBDSSMZSL-UHFFFAOYSA-N 486.365 6.254 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C1=O 409145464 QXOLPTXWKLCVPI-BUVRLJJBSA-N 461.949 5.405 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1ccccc1F 409202809 SMFPSTHDDVDLTL-VULFUBBASA-N 489.328 6.467 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 409211029 MIDOHTYRLYNWOJ-AFUMVMLFSA-N 473.208 7.104 30 40 JKEB CCN1C(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)SC1=Nc1ccccc1 409238572 DZIMHMPBGVAQOQ-DFLSCLMCSA-N 455.558 6.453 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 409241751 UNHIXVYKTADYPX-MKFNJMOCSA-N 479.827 6.480 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1 409282885 PKHQTVPCNRCNBV-UHFFFAOYSA-N 497.595 5.923 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)C 409309582 JGQOACLLNSEFQN-UHFFFAOYSA-N 476.802 5.824 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cc2cc(Cl)ccc2o1 409343182 GJOPDZRSHBLRJT-UHFFFAOYSA-N 452.967 5.878 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OC(C)C 1531382898 RYRUPPIUEPLQFJ-JFLMPSFJSA-N 492.373 5.504 30 40 JKEB Cc1ccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)c(Br)c1 1531385443 JBJIXXSETQOJBS-LQKURTRISA-N 484.353 6.277 30 40 JKEB CCC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cccc32)[C@H](C)CC12CCCCC2 1548338354 PQBIYGZGJRZQGP-ZQHDKMAOSA-N 488.628 5.304 30 40 JKEB C=CCOC[C@@H](OCc1ccccc1)/C(OCc1ccccc1)=C(\CO)OCc1ccccc1 1560406180 GOZRLFWYWREACS-PGFYKJRFSA-N 460.570 5.412 30 40 JKEB CC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 1565660561 ACDKGNYUOVFCNV-WUJLRWPWSA-N 494.097 5.448 30 40 JKEB Cc1cc(I)ccc1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 820712 FIWNEQDRWNOJLD-BHGWPJFGSA-N 466.282 5.037 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F 2190924 XMUGIOXPYCYAQO-WAIKUNEKSA-N 471.619 5.545 30 40 JKEB CCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 2213496 WKPFAGPWDYWJJR-JLPGSUDCSA-N 457.147 8.844 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccc(C)c1 2447014 ZLXYFUXQSOFIEL-UHFFFAOYSA-N 466.916 5.843 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1 2625564 UKKZNBHTTQIPBE-UHFFFAOYSA-N 473.989 5.627 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)o1 2762178 HNXMTUPLJVDEIL-SIBVEZHUSA-N 481.614 5.255 30 40 JKEB O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=N/c2cccc3ccccc23)cc1 3084460 RFUPXQCGGFVENS-JNWAHVGKSA-N 456.339 6.972 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 6015292 CUWAFTHHWNTNDW-QHCPKHFHSA-N 495.417 5.700 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)n2)cc1 6280433 LHLKIDCTCDEYMF-NRFANRHFSA-N 493.632 7.032 30 40 JKEB CC(C)Oc1ccc(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2CCCCC2)c2ccccc12 8396831 QQWOVCRWZREANX-BYCLXTJYSA-N 476.533 6.840 30 40 JKEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc12 8452205 WZTSLYRAKJXSPS-SCECZNQHSA-N 484.640 6.335 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)n1nc(-c3ccccc3Cl)nc1N2 8741851 ZYUZAAOKMVMLSN-SANMLTNESA-N 482.971 6.200 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccccc1F 8990721 NWFHZOMHCWCAKJ-NKVSQWTQSA-N 452.821 5.181 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9375265 MWESPTDHAWWOKF-QFIPXVFZSA-N 474.538 5.688 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1cccc(C)c1 9427234 UTAXXMALJZKPBM-NRFANRHFSA-N 466.994 5.550 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9446805 DLNKLYCGUBTGQD-HSZRJFAPSA-N 484.508 5.856 30 40 JKEB Cc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@H](c3cccs3)C2)o1 12532757 JXTCCHNSABKZQI-IBGZPJMESA-N 450.589 5.311 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)c(F)c2)c1 13109524 HGFWVXPRRQAELJ-UHFFFAOYSA-N 488.968 5.430 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1-c1ccccc1 13134132 CNJVJGWCCYPXGA-QGZVFWFLSA-N 494.576 5.026 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cc(C#N)ccc1NCC 13306199 JCLNBNPSIKGFTE-RMEKRLHFSA-N 463.632 5.764 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)c1 13568651 VPUMJIVLZSZTSD-DNOBIOAJSA-N 456.542 5.692 30 40 JKEB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 14276485 XXXBDMRGSPNROP-NSHDSACASA-N 496.485 6.213 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCCC1)[C@H]2c1ccco1 15867222 UIKHNAGQUHFYFJ-MHZLTWQESA-N 461.606 5.735 30 40 JKEB Oc1c(Br)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 16384575 MOXRBAJBGLQNJH-YSURURNPSA-N 463.681 5.414 30 40 JKEB C=CCn1c(CNc2cccc(Cl)c2C)nnc1SCC(=O)Nc1cccc(Cl)c1C 16739960 JCGJWHWHDPGWMX-UHFFFAOYSA-N 476.433 5.731 30 40 JKEB COC(=O)c1c(/N=C/c2cc(/N=N/c3cccc4ccccc34)ccc2O)sc2c1CC[C@@H](C)C2 18193798 YUUXQZXQKLNIFD-CDWHJUCRSA-N 483.593 7.684 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC 18200013 QFBSGLBMYKGSRS-JMQGSBJISA-N 499.563 5.708 30 40 JKEB Cc1cccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3c2N)c1C 19946714 HIKQRAYTIYDZNP-UHFFFAOYSA-N 455.587 5.992 30 40 JKEB O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2F)c1 20029248 ONEMTJUBDYOBFD-HXUWFJFHSA-N 496.288 5.069 30 40 JKEB CCCCCC(/C=N\NC(=S)N/N=C\C(=C\c1ccccc1)CCCCC)=C/c1ccccc1 33766441 LGNIKDPAZKTRIY-ADEYQGAVSA-N 474.718 7.750 30 40 JKEB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N\c5ccc(C)cc5)(c5ccccc54)[C@H]3C2=O)cc1 100066270 VGBMPRHWWXXRDV-BWTBTSTASA-N 498.582 5.957 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2ccc(C)cc2)cc1 100138434 UBYANFZYFFOOGS-BQDPPGCGSA-N 485.008 8.025 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)S/C1=N/c1ccccc1 100307659 SPSCROAVKGKBKG-YUBLGUFESA-N 466.990 6.549 30 40 JKEB CCCCCCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 100604172 RAMAPTBUFXTACM-UHFFFAOYSA-N 482.759 8.339 30 40 JKEB in-vitro Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OC(C)C 102377676 AYQQQYDKRHBXBN-ONQGDUAMSA-N 498.623 6.097 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102529418 ULPPBTJUBPEPCS-ASBZNUFUSA-N 491.550 5.509 30 40 JKEB COc1cccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c1O 102867959 IENKVNMWYVJAGW-DHRITJCHSA-N 465.918 6.504 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 102882625 QQRBWADMCHHTNZ-ZHHPLPSFSA-N 488.540 5.769 30 40 JKEB COc1cc(/C=N/c2ccc(-c3ccc(O)cc3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 103748321 AJAQQTGMMXMNLA-JVWAILMASA-N 485.452 6.427 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]12 253501217 XUDTWJGGQFHXCR-PYWPFASFSA-N 484.765 7.568 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 408528969 FZRKIPDYXFNZCP-JLPGSUDCSA-N 487.581 5.303 30 40 JKEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1Cl 408565620 COOXXDZUKQDJCI-NRFANRHFSA-N 474.970 5.303 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)c1 408594613 UHZIVBDZBZMRQI-JFLMPSFJSA-N 491.341 6.640 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)cc1 408739988 CGNABHGHTJWAHX-HYARGMPZSA-N 496.430 6.147 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3S)c2-c2ccccc2)cc1 408743707 UMBDXMBAZSEXAI-WEMUVCOSSA-N 474.629 8.249 30 40 JKEB CCn1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c2ccccc21 408756439 RVLFWTPCPNOZAG-ODLFYWEKSA-N 454.393 5.932 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)S/C1=N/c1ccc(N2CCCCC2)cc1 408929580 LESYHEHNXOLZOT-XPPYDUCYSA-N 485.657 6.103 30 40 JKEB CCCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408936625 GZNJTOYYSPACBV-IDHNXLSESA-N 457.017 8.014 30 40 JKEB CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@H]1c1cccc(Br)c1 408988039 GRWPKFLBPNENMY-FQEVSTJZSA-N 470.392 5.092 30 40 JKEB Cc1ccc(C(=O)O)cc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)o1 408995551 AWLABDOJQIGKGW-FDVSRXAVSA-N 488.565 6.167 30 40 JKEB C=CCn1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)c2ccccc21 409015046 AADZDUVVZSSNJL-RSQFKHFRSA-N 486.822 6.477 30 40 JKEB Cc1ccccc1COc1c#cc(/C=N/c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1 409024903 IWMHMLQKRROHHJ-UZWMFBFFSA-N 475.979 7.431 30 40 JKEB COc1ccc(Br)c2c1-c1nc(/N=C/c3c(Cl)cccc3Cl)sc1C2 409060390 ZMUJKEUGQJMHTK-GZIVZEMBSA-N 454.176 6.543 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc([N+](=O)[O-])o3)c2C(=O)Nc2ccc(Cl)cc2)C1 409083275 SFVRPEQIHHHAOI-WOLHVBPDSA-N 485.993 7.057 30 40 JKEB CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 409090180 MACQKZTZNJNTSA-KLUIENCOSA-N 469.393 7.201 30 40 JKEB C=CCc1cc(CNc2ccccc2C)cc(OCC)c1OCc1ccc(Br)cc1 409116208 JRRSJYROKIJTFL-UHFFFAOYSA-N 466.419 7.076 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409145040 PTIJSWXZBDDEEZ-KGENOOAVSA-N 452.938 5.125 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccccc2C(=O)OC)nnc1-c1ccco1 409194540 OWJSJUGKHQQGKT-ZVHZXABRSA-N 477.502 5.155 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409213663 UHKCAMIQDGIJHP-ZVHZXABRSA-N 474.376 5.593 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N/c1ccc(OC)cc1 409238942 XIGWNRRXQPIHLR-FRODBLILSA-N 463.515 5.796 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O[C@H](C)C(=O)O)cc2)cc1C(C)C 409278684 FJNQSNICRXEGDV-LJQANCHMSA-N 499.567 5.238 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc2c(cc1Cl)OCO2 409297766 LAWWJAIDAFRBNX-UHFFFAOYSA-N 471.822 5.347 30 40 JKEB CCOc1ccc(-n2cccc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409307911 VJYZJSBFVRRMAN-UHFFFAOYSA-N 474.520 5.881 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Br)c(C)c3)c3ccccc32)o1 409393315 QBLMRSOZVIMVMG-BRJLIKDPSA-N 451.320 5.891 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)(C)C 1531385342 WKVFKZKBLNTNDP-JVWAILMASA-N 472.501 5.040 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc1OC 729567 ZFXNLNXYSGGIRB-KWMCUTETSA-N 458.533 6.213 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1C#N 882738 LCFKNTOKDLTIJZ-AREMUKBSSA-N 476.532 5.269 30 40 JKEB Cc1ccc(C)c2c1C(O)(C#Cc1ccccc1)c1c(C)ccc(C)c1C2(O)C#Cc1ccccc1 1577904 UMBPRXWDQVMZPK-UHFFFAOYSA-N 468.596 5.809 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc(-c3ccccc3)cc2c1=O 1896191 ZAMUGZCUCPOFDX-UHFFFAOYSA-N 468.003 5.695 30 40 JKEB CCC(=O)Oc1ccc2oc3c(c2c1/C=N/c1ccc(I)cc1)CCCC3 2282161 BFSAIIBQRAMTIR-ZMOGYAJESA-N 473.310 5.982 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 2334564 YXRHARJFBLKYMX-XMMPIXPASA-N 480.545 6.026 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2440070 WJIQQQRVLVXJPZ-LJQANCHMSA-N 495.354 5.327 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 2623723 BJURZRGGHJMSMG-UHFFFAOYSA-N 472.401 5.969 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 4066962 UIUNCPPPQSXNRA-PDDLMNHVSA-N 477.604 6.354 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3C)n2)cc1 6090102 SIRUADWUSYHSOF-UHFFFAOYSA-N 493.632 7.034 30 40 JKEB CCOc1ccc2c(c1)S/C(=C\C=C1\S/C(=N\c3ccc(OC)cc3)N(CC)C1=O)N2C 8816684 BGSSKQIDJNEQNT-BSTYAXJHSA-N 467.616 5.644 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)ccc1OCc1ccc(Cl)cc1 8820914 BPSDXVDUDMUMBK-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(C)cc2)cc1 8990033 PIZDZTMZHQOZFM-JOCHJYFZSA-N 451.444 6.105 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 9065476 CLAMTZQSIHUZEM-XMMPIXPASA-N 484.577 6.013 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 9124506 CALAKKSIWAWSCG-KHCGQWJWSA-N 455.510 5.276 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1C 9350319 PWPPMHAWZLYWEX-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 9422872 YTCKFRLCGKKIIT-DHRITJCHSA-N 469.493 5.339 30 40 JKEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCCCc4ccccc4)nnc3c2CO1 9581082 CQKPUURGZXOTGW-UHFFFAOYSA-N 469.614 5.921 30 40 JKEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC(/C=N/c1ccccc1)=C2Sc1ccccc1 9943281 VYFSOXYQYOMHKT-JVWAILMASA-N 476.623 6.735 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3c(Cl)cc(Cl)cc3Cl)cc2)cc1 12604887 YLQHKHMPIXRZQN-RPPGKUMJSA-N 463.748 6.458 30 40 JKEB Cc1ccc(-n2c(SCCC(=O)Nc3sccc3C#N)nnc2-c2ccccc2F)cc1 12631708 VSVDVFNLLZJBOL-UHFFFAOYSA-N 463.563 5.436 30 40 JKEB N=C(N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21)SCc1c(Cl)cccc1Cl 13424577 ZJAFIZHYSJMIRI-SZXQPVLSSA-N 469.397 5.702 30 40 JKEB N#Cc1c(NC(=O)CSc2ncnc3c(-c4ccc(Cl)cc4)nsc23)sc2c1CCCC2 13510989 PZBURGBLLVYODJ-UHFFFAOYSA-N 498.058 5.949 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 13574053 HPKZTCROELAVIN-UHFFFAOYSA-N 467.506 6.168 30 40 JKEB CC(C)(C)c1cc(/C=C(\C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc(C(C)(C)C)c1O 13756769 NIPRJEQJYKBYTD-SRZZPIQSSA-N 472.416 6.767 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2cccc3ccccc23)C1 15946480 CXNHHKWUJUFMHH-VGSHQSRASA-N 466.650 8.055 30 40 JKEB N#Cc1c(O)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)nc1-c1ccccc1 15985393 WZFYTSXHTCQNFK-UHFFFAOYSA-N 468.563 5.642 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)n1ncnc1N2 18197939 YQACJSSWLIQACK-KBMIEXCESA-N 454.555 5.334 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2ccccc2)cc1OC 18198613 GNYZMRPPKNZOPJ-FNZWTVRRSA-N 493.563 5.141 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1 20508903 LVZDHWYDNJSRPU-MTJSOVHGSA-N 455.366 6.464 30 40 JKEB CC(C)(C)C1=C/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)[C@](Cl)(C(C)(C)C)C1=O 26787275 OJZQMLNMNNPTGS-UQEONJGVSA-N 473.784 5.929 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O 34910294 MJSCJLIAYHPHCD-YBQHNUSLSA-N 469.670 6.672 30 40 JKEB Oc1cc(Br)c(/N=C/c2cc(Cl)cc(Br)c2O)c(Br)c1 38162391 SHTFKHGYWCOEFR-BLLMUTORSA-N 484.369 5.789 30 40 JKEB CC(C)(C)c1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(C(C)(C)C)c1O 59245895 PVIISRCUNGXWNR-FDAWAROLSA-N 488.697 7.930 30 40 JKEB Cc1ccccc1/N=C/c1c(OC(=O)c2sc3ccccc3c2Cl)ccc2ccccc12 100104392 RNNKVAWAVUUHPC-MUFRIFMGSA-N 455.966 7.986 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1O 100524022 SZNPFVOYGORCIA-OPEKNORGSA-N 487.737 6.471 30 40 JKEB CCCCCCCCN(CCCCCCCC)CCCCCCCCCN1CCCc2ccccc21 100697042 NTHXPNPHKVTYPU-UHFFFAOYSA-N 498.884 10.193 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(F)cc3)cc2)c1 102727022 XLMNVAIZXRFNHJ-ONQGDUAMSA-N 497.522 5.928 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Br)c2)cc1 102932586 LMZYFRNEVRGCGW-LFVOPCPISA-N 499.386 5.157 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1)Nc1ccccc1[N+](=O)[O-] 104299819 ZTVNQLTVZCGYCL-DHRITJCHSA-N 493.932 5.780 30 40 JKEB CSc1ncnc2c1ncn2CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118915678 ROIIRSXXBFLNGZ-BEOOSWCLSA-N 478.662 5.265 30 40 JKEB in-vitro C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cccc1OC 408527028 DCGYTSVNXYOMAW-STZFKDTASA-N 466.559 5.058 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccccc1Cl 408587975 AUAKHPNSFRROEU-LQKURTRISA-N 480.948 6.505 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc([N+](=O)[O-])c3)c2-c2ccccc2)cc1 408730103 FJUTYIMTCKEMBJ-NJZRLIGZSA-N 457.533 7.779 30 40 JKEB C=CCn1c(C)c(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)c2ccccc21 408848150 QHTREDBWRWUBKO-BIEDDHLVSA-N 473.617 7.212 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)cc1 408930919 DTOYAHLVJQPFTA-OGLMXYFKSA-N 463.965 5.253 30 40 JKEB CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br 408963612 CTUBPNPFSFRUNM-CPNJWEJPSA-N 460.397 5.196 30 40 JKEB N#CCOc1ccc(Br)cc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O 408966538 PAHDJERPIFBZIJ-OQLLNIDSSA-N 483.174 5.550 30 40 JKEB CCCCCOc1ccc(/C=N/Nc2nc(-c3ccc(C)c(C)c3)c(-c3ccccc3)s2)cc1 408976100 PCHQGJBAPDUVAZ-TWKHWXDSSA-N 469.654 8.109 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)c(C)c1 409013975 LILPCLSSPCASNI-STBIYBPSSA-N 460.643 7.344 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409015576 ROOIKWYKJJFGAW-CAUNFOBBSA-N 482.558 5.746 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1c2ccccc2cc2ccccc12 409044153 BAQSGJNXBISJLU-OURKCWMUSA-N 478.551 6.219 30 40 JKEB Cc1cccc(Cn2c(C)c(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)c3ccccc32)c1 409058987 QCXJLTJQBMVODZ-BOPWAFPBSA-N 495.604 6.238 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C(=O)N2Cc2ccco2)cc1 409104166 FZTZXMKDMFDRSP-CLHPWSKPSA-N 499.548 5.581 30 40 JKEB Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409296205 HJSVFFMIMUZCIU-UHFFFAOYSA-N 482.584 5.741 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC(C)=O)c(Cl)c3)cc12 409299264 PMGMAHGWDQWKKX-UHFFFAOYSA-N 487.899 5.279 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccc(C)cc2)o1 409303697 OAGPZWIOZARGFS-INIZCTEOSA-N 496.430 6.607 30 40 JKEB CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409314450 KOFHXVHQHHAVIH-UHFFFAOYSA-N 499.365 5.396 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(F)cc1 409314530 RTQAEJMIKPDRHP-UHFFFAOYSA-N 494.364 5.712 30 40 JKEB O=C1ON(c2ccccc2)[C@@H](c2ccc(Br)cc2)N1c1ccc(Cl)c(Cl)c1 2249626 RHFRFOBUBQMKGM-IBGZPJMESA-N 464.146 6.833 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2264547 POBOIXNNVPRHHW-UHFFFAOYSA-N 460.534 5.071 30 40 JKEB CCC(=N/Nc1nc2ccccc2n1Cc1ccccc1)/N=N/c1ccc(Br)cc1 4044293 KJZHLCPJLTYMCG-VXAWDXFISA-N 461.367 6.766 30 40 JKEB CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1C1CCCCC1 4065395 JLEYCPRORSGNOA-YXDHUCFLSA-N 489.670 6.297 30 40 JKEB CN1/C(=C2/S/C(=N\Cc3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 4106269 LAXCFAASLVJHQB-RMEKRLHFSA-N 482.005 6.526 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(I)cc2)n2c(nc3ccccc32)N1 5918502 TWMNOTRKQHNATQ-JOCHJYFZSA-N 491.332 5.813 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1 6090094 LHIUPILIZSXUSR-UHFFFAOYSA-N 479.605 6.725 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 6446422 YVICCNKTZRYYPY-JOCHJYFZSA-N 462.889 5.069 30 40 JKEB COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)nc3n(C)c4cc(C)c(C)cc4n23)cc1OC 8399977 CGLQNXRGLYAZGQ-ACCUITESSA-N 465.553 6.023 30 40 JKEB Cc1cc(Br)ccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCCC2 8451261 HHMJGSMJQGTAJA-UHFFFAOYSA-N 498.368 6.043 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1/CCCCC/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 8657090 AGXRPWNCWTYUAV-MGYAYREDSA-N 482.573 5.738 30 40 JKEB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)c(Cl)c3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 8742293 ORHJYQAHCWNLAU-CYXNTTPDSA-N 484.386 6.586 30 40 JKEB C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2cc(Cl)ccc2c1=O 9085341 JXTSBOZEXSWUCA-UHFFFAOYSA-N 486.018 5.669 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 9425160 MPPFVELKNDCEKQ-SANMLTNESA-N 485.536 5.025 30 40 JKEB CCOc1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 9463912 ONAFPTNEIBZTMY-FDAWAROLSA-N 482.588 5.068 30 40 JKEB Cc1cccc(/N=C2\S[C@H](C)CN2C(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c1 12634620 CCSCRQNUQFEHLC-BGQJIPHFSA-N 463.584 6.320 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)nnc1-c1ccc(OC)cc1 12808351 AKIWBCMBRSJVKK-VWLOTQADSA-N 484.625 5.332 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/N(Cc1ccccc1)c1ccccc1 13305875 ZLWVBEKEPWHBJY-YDZHTSKRSA-N 460.169 5.958 30 40 JKEB Brc1ccc(/C=N/Nc2nc(-c3ccc(Sc4ccccc4)cc3)cs2)cc1 13739604 KCEFSQAFVMHJCP-ZVHZXABRSA-N 466.429 7.170 30 40 JKEB C=CCn1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 14408346 NEZLSMGYYMDGBN-JUXURWKPSA-N 457.533 5.053 30 40 JKEB C/C(=N\Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1)c1ccc(Br)cc1 15134761 XBXRYVHFILUBAJ-KBVAKVRCSA-N 488.393 5.826 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)c2c1 15920329 NDJOQOIUQNXEQP-QHCPKHFHSA-N 476.916 5.244 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O 16291612 ZUFZJTNGCCAGGD-WBYAUDGUSA-N 475.526 5.734 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2F)cc1Cl 16733411 MTRBPAXGXCXBKS-QFIPXVFZSA-N 475.944 5.271 30 40 JKEB Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)O2 18196561 DHTWIGYSWXIAMA-LJAQVGFWSA-N 476.576 6.350 30 40 JKEB COc1ccc(CN/N=C/c2c(C)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1OC 20196062 NUZHAIWVBWPPAL-FJEPWZHXSA-N 482.411 6.446 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC(C)C)cc1 20227846 NZGOKGVDHPYTEW-HSZRJFAPSA-N 470.997 5.047 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)Nc1cc(F)ccc1F 21722760 AMPUWENQOIHYGI-RUZDIDTESA-N 465.525 5.645 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(Nc3ccc(OCC)cc3)=NC2=O)cc1OC 26464841 BLLHMQNQXKIHCK-CPNJWEJPSA-N 489.391 5.504 30 40 JKEB CCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)C[N+]1(C)CCCCC1 97951146 PFMOLLPOUMYRJS-MHZLTWQESA-N 479.770 6.632 30 40 JKEB CCCCCCCCCCn1c([C@@H](CCSC)NC(=O)c2ccccc2)nc2ccccc21 98005929 WMXXDSJGFGYADC-RUZDIDTESA-N 465.707 7.401 30 40 JKEB O=[N+]([O-])c1cccc(CSC2=Nc3ccccc3/C2=N/Nc2c(Cl)cc(Cl)cc2Cl)c1 100482147 OMSKXMIDKWGZPZ-XHPQRKPJSA-N 491.787 7.348 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 101294181 SCHHLPYPDPCFTR-NGAXIMOQSA-N 481.548 5.197 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1 102701807 LPDZRTZMTOFAOW-NHFXJNLRSA-N 464.543 5.686 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 102771176 AOHABQPCTVVWBB-AIKCTZLLSA-N 498.560 5.260 30 40 JKEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102869327 LCKLXEPMIBRCQY-UUALVTFQSA-N 499.563 5.259 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)S/C1=N\c1ccccc1 102876291 NFDPKABXSHHMQI-HSHJPCDPSA-N 470.594 6.454 30 40 JKEB CCCCCCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1 118808370 QYOVKBLQFHTMEW-ULFXKZDISA-N 477.711 6.664 30 40 JKEB C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)C 256967780 UGMQOYZVOPASJF-NYWZIKHJSA-N 470.738 7.790 30 40 JKEB biogenic Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(Br)c3O)S2)cc1 408533874 SRZPMHWWVPGHKP-AUWJEWJLSA-N 468.170 5.117 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)cc3)S2)cc1Cl 408739096 TVNVNCQPBSHXOU-UUYOSTAYSA-N 469.393 6.772 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(Br)c1O 408775886 WAIPSWZATQHBTN-VYYCAZPPSA-N 499.430 5.784 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1OCC 408817825 OBEPVGCINGARAP-PDGQHHTCSA-N 491.794 5.405 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 408897698 NTCAZJUUKDEWFY-UHFFFAOYSA-N 477.988 5.971 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(C)cc1 408908942 FGNSJPATLMBNMO-ROTLSHHCSA-N 485.338 5.484 30 40 JKEB CCOc1ccc2nc(Sc3ccc(/C=C4\SC(=Nc5ccc(C)cc5)NC4=O)o3)sc2c1 408990660 LICQWILRBFEHNK-MOSHPQCFSA-N 493.635 6.639 30 40 JKEB CCOC(=O)c1c(/N=C\c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)sc2c1CCCC2 409066702 WOZMWZDACHDBQD-ROTLSHHCSA-N 467.499 5.211 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OC)c1OCCC 409079813 MFIJWRZYAXZITE-PLRJNAJWSA-N 452.554 6.047 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(OC)cc2)nnc1-c1ccncc1 409187908 CWIFAPIYCUWOQD-MFKUBSTISA-N 460.519 5.179 30 40 JKEB Cc1ccc(COc2c(Br)cc(Br)cc2/C=N/c2cccc(C)c2C)cc1 409213627 SJUXGIYKYUETPF-LGJNPRDNSA-N 487.235 7.466 30 40 JKEB CC[C@@H](C)n1c(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409284755 VZTVEZGJAMOJPL-MRXNPFEDSA-N 493.449 6.573 30 40 JKEB CCOc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409285706 WTSPPLUYHPHQIC-UHFFFAOYSA-N 454.368 5.488 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(C)c3ccccc23)cc1C(C)C 409293139 JFIQZAPHDGUGTD-UHFFFAOYSA-N 478.596 6.268 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC(C)=O)cc2)cc1C(C)C 409304819 LCJLJFQFBKJGCE-UHFFFAOYSA-N 483.568 5.702 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2C#N)o1 1531303657 ZGNYAUZZEOZWQQ-JFLMPSFJSA-N 475.346 5.515 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 648484 YHGSSGIDSMPANO-PNLFWNEXSA-N 489.612 5.716 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 2075607 XTVOSYJRNTXNGU-HWEHLAKFSA-N 485.367 5.112 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(C(C)(C)C)cc1 2450914 SNIGGZDYPKPZQK-UHFFFAOYSA-N 455.027 6.121 30 40 JKEB CC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 8396034 ZOUPDVLBBSWPDY-CMPFEXHJSA-N 485.609 6.380 30 40 JKEB CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC 8430253 QWSRVXWVOFAYEI-CHJDUVSTSA-N 468.597 6.772 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C(=O)N2C)cc1 8438913 KXUHACMNSKSMFE-LXIZZWGISA-N 475.570 5.123 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 8440713 KASGLOTURQDTTG-XMMPIXPASA-N 469.965 5.597 30 40 JKEB CC1=CC[C@@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2C[C@@H]2CC=C(C)C2(C)C)C1(C)C 8444128 KPUWTCIJZQUNEE-ZSSGZPPESA-N 464.610 6.539 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccc(C(C)(C)C)cc1 8825313 JRNYJEVHJLTUGM-UHFFFAOYSA-N 489.645 5.052 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2F)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 8857114 ROXAIYWAASHHJD-TXAABLLNSA-N 451.425 5.067 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2cccc(F)c2)cc1 9272288 QSENQZLEFIHMDS-KCWXNJEJSA-N 482.555 6.145 30 40 JKEB CC(=O)Oc1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 9311168 OZEYCKXXTLCWNO-YDZHTSKRSA-N 458.299 5.375 30 40 JKEB Cc1c(Cc2ccc(Cl)cc2)c(NCCCn2ccnc2)n2c(nc3ccccc32)c1C#N 9375167 QTFROOPSPYALKR-UHFFFAOYSA-N 454.965 5.611 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(OC)c(OC)c4)c3C)C1=O)cn2C 9423207 HYCGCGTWHBEQBF-LGJNPRDNSA-N 499.519 5.348 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)sc2c1CCC2 9847204 PMAPMMNVEXLQOD-UHFFFAOYSA-N 475.574 5.226 30 40 JKEB COc1ccc(/C=N/N=C2/S[C@H](Cc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2)cc1 12284786 JOQUXSFPQOCTSG-HWRYFGFYSA-N 463.990 5.425 30 40 JKEB C=CCN(C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@@](C)(CC)C(=O)Nc1ccccc1 12616793 YDGVFWOWUOMGOG-PMERELPUSA-N 497.595 5.038 30 40 JKEB COc1ccccc1C(=O)/C(=C/c1cccc(OCc2ccccc2)c1)c1nc2ccccc2o1 13690625 LKTXXALBPFAASL-PLRJNAJWSA-N 461.517 6.839 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccc(C)cc1 14082344 GVJKIOOSYJDCHC-UHFFFAOYSA-N 482.034 5.947 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 14133451 GVESVIUXGZJYEM-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 16450197 JCTJYCWMJNMZMP-QILCKVHPSA-N 499.817 7.364 30 40 JKEB COc1ccc(CN/N=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)cc1OC 20195783 YFNUHDBVROVMBA-JFLMPSFJSA-N 485.378 5.178 30 40 JKEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1Cl 20575685 UNTYJJVWWDTAKJ-NDENLUEZSA-N 474.991 5.205 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C 24080891 IGZRPKRBJMLXPA-VWLOTQADSA-N 464.606 5.047 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(Cl)ccc2s1 72230235 IUHVMCGVSJTPTD-VULFUBBASA-N 476.433 5.763 30 40 JKEB N#CC1(C#N)[C@H](c2cccc(O)c2)[C@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@@H]21 95471332 GJPNRQJYXQOAEA-MPFGFTFXSA-N 467.528 5.830 30 40 JKEB Cc1cc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)ccc1I 100116635 XXFQZMPKSTZRGC-WSDLNYQXSA-N 459.287 5.666 30 40 JKEB CCCCCCCCCCCCS/C(=N\CCCOCC)NCc1ccc(OC)cc1 100167430 DIGSHGFYQNBOBE-UHFFFAOYSA-N 450.733 7.222 30 40 JKEB in-vitro CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(CC)cc2)cc1C 102491467 FBURRNZAZGAXKX-CZNAVJSXSA-N 478.633 5.110 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102502805 DRELZSJKGJNHQU-COUQNMRISA-N 486.593 6.430 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102520952 WXGPYZOJSQLIKS-COUQNMRISA-N 454.551 5.848 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccco2)/C1=C(\O)c1cccs1 102550262 RUQGEJJSAGMCOD-HVESIFNPSA-N 481.580 5.111 30 40 JKEB O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1 102800174 UGAQPHLDQMVISM-UYTDBDHRSA-N 475.751 5.185 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102882349 LGBXITIHSHMHLK-ONQGDUAMSA-N 484.596 5.609 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@H]4C)S2)cc1 260573484 YTMNPBNIJLMZJK-MGKUZBKYSA-N 461.675 6.950 30 40 JKEB O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408576592 XDLWWUCVAKKYRY-UHFFFAOYSA-N 451.400 5.186 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 408594702 JUUMVQIKOKYSLR-UHFFFAOYSA-N 460.515 5.080 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 408722678 VSPPZSLEJIZDMM-ZUAXWITJSA-N 499.526 5.548 30 40 JKEB Brc1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)c1 408733254 WRZBRMNWERJRSG-NJZRLIGZSA-N 477.405 8.324 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S1 408738990 QXKRYWDEGBNITC-GRSHGNNSSA-N 474.325 6.362 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)S2)cc(C)c1Br 408767402 WZXLRCTYGAVMHX-ODLFYWEKSA-N 471.351 6.357 30 40 JKEB C=CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408844712 UQNMSKLKOBVIDH-QFIPXVFZSA-N 479.960 5.435 30 40 JKEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408854722 BSKZMDFZNBFASJ-YSMPRRRNSA-N 482.447 6.458 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc(C)c(OCc4ccc(Cl)cc4)c(C)c3)C(=O)N2C)cc1 408856144 PKNJKAUDHZJKJO-GDXYPYGWSA-N 477.029 7.078 30 40 JKEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCc1cccc2ccccc12 408886780 IZZXWJBTSJGBQS-CVKSISIWSA-N 472.457 5.690 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc(C)c1 408894101 DLFOJRPWIQSFIQ-UHFFFAOYSA-N 471.597 6.016 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)S/C1=N\c1c(C)cccc1C 408906880 DWADQGQFZUAEAK-YQMVTHACSA-N 490.600 6.654 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)c(Br)c1 408911661 BIEOWPBOORBPOZ-LQNQUEJISA-N 474.442 8.236 30 40 JKEB O=C(Cn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21)Nc1ccc(Cl)cc1 408931483 MFGQNVWHVORZFK-STBIYBPSSA-N 472.976 5.521 30 40 JKEB Fc1cccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@H]54)cc3)cc2)c1 408946483 YUAOXHHKXILIEG-MYYMLYGESA-N 474.579 7.982 30 40 JKEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)C1=O 409003789 UWZXGFMTGXTTOO-HAHDFKILSA-N 491.385 5.734 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)ccc1C 409010670 DDSQGWSSIQHRFW-STBIYBPSSA-N 460.643 7.344 30 40 JKEB Fc1ccc(COc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2Br)cc1 409034571 HNPKJQULWACGGJ-PZOKPFNQSA-N 491.176 5.881 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409075306 QORKGZTYELUSSZ-UHFFFAOYSA-N 490.383 5.446 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(Cl)c1OC 409084974 YBFLDWKMCQTANK-ZRGSRPPYSA-N 458.967 5.571 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)nc1 409107948 YRQMDLMYYMBPQM-HIUVJMHLSA-N 474.697 7.086 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC2CCCCC2)C1=O 409126357 BHKMKVWIESNZQX-JVWAILMASA-N 482.605 6.907 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Br)c1O 409233070 DDKSTLGVTPFTSQ-ZXMQTSGQSA-N 465.344 5.316 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cc(C)ccc4C)C3=O)c2C)cc1 409239688 ILDHXCLHOYCLFE-LFVJCYFKSA-N 485.609 5.107 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2cccc3ccccc23)S/C1=N/c1ccc(OC)cc1 409243759 YEQFHBIRWGVHIW-SNEUTOQVSA-N 494.616 7.051 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)cc2C)cc1C(C)C 409279522 HGSONTSYNJWJSC-UHFFFAOYSA-N 494.639 6.295 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC 409296266 SQONNCQTWKWBMM-UHFFFAOYSA-N 485.584 5.793 30 40 JKEB Cc1ccc(N2C(=O)[C@@](Nc3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C 2360971 NBBLODLNJVQQKK-RUZDIDTESA-N 499.558 6.316 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)cc2Cl)c1Sc1ccc(Cl)cc1 3052417 VDGHKXWLSIFPBF-JQAMDZJQSA-N 494.753 7.101 30 40 JKEB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 3430513 ZFRFTQABCLSVRW-UHFFFAOYSA-N 469.635 6.779 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc(OC(F)(F)F)cc1 8748366 PQKOSWZULLBBTO-HXUWFJFHSA-N 487.474 5.256 30 40 JKEB O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820980 PEQHXCVBJKKVGN-VCHYOVAHSA-N 494.197 6.908 30 40 JKEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl 8831564 WFFZYWZOYXCSHK-CYBMUJFWSA-N 462.040 5.560 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(C)cc3)s2)cc1OC 8868418 QIBZKNBKHZBQKO-LQKURTRISA-N 486.597 6.142 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 8904986 LNSFLLYQCABZNY-QHCPKHFHSA-N 460.917 5.078 30 40 JKEB O=C1C(=Cc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)C(=O)c2ccccc21 8926115 ITRWZDRALKHUCM-GDLZYMKVSA-N 454.529 6.505 30 40 JKEB COc1cccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1 9019040 GJZPHOVOTOVOIR-DJUQAAIZSA-N 478.592 6.314 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 9380620 SXQGAXJTTOCVAK-RUZDIDTESA-N 465.590 5.207 30 40 JKEB C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2scc(-c3ccco3)c2c1=O 9509653 VJCYFEYPPONJMQ-UHFFFAOYSA-N 481.643 5.081 30 40 JKEB COc1ccc(-c2nn(CCC#N)cc2/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)cc1OC 12632207 QIYGBGGWAIWLQU-GQCTYLIASA-N 495.366 6.212 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567826 GJVTWCRFJZDOST-GOSISDBHSA-N 453.510 5.015 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc23)cc1C 13752090 BHQPWYABIORFIK-VTNSRFBWSA-N 490.611 6.216 30 40 JKEB O=C(C[C@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O)c1ccccc1 16713073 BIXOZUNVXCXNSI-PVPASAESSA-N 452.539 5.029 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 16732480 QJMTVRATVOHMDH-ZCYQVOJMSA-N 475.585 5.306 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2c(Cl)cccc2Cl)cc1OC 18197997 QRDFSQJWBXVQMM-XMHCIUCPSA-N 471.344 5.018 30 40 JKEB CCCCn1c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1-c1ccc(OC)cc1 32910748 GYXXSYIWAGVVCW-JJIBRWJFSA-N 476.646 5.727 30 40 JKEB CCOP(=O)(OCC)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl 33414736 CXQHWBYGAXQLIY-FXBPSFAMSA-N 491.224 5.850 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccc(Cl)cc1 59193637 KDZOWLMUMAIDRA-JFLMPSFJSA-N 477.973 6.527 30 40 JKEB CC(=O)N(c1nc(/C=C2/S/C(=N\c3c(C)cccc3C)NC2=O)cs1)c1ccc(F)cc1F 96663351 FEXYTHLSFMMNMB-VXLYETTFSA-N 484.553 5.614 30 40 JKEB CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 97953954 DSWNDZXSPSPSIX-QHCPKHFHSA-N 471.605 5.077 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)O)C2=O)cc1OC 101014923 OLYLREVYMHJZEN-QFYPPQICSA-N 479.664 5.887 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 102523156 QUUZZYNVJZGGNN-HOGKFDNTSA-N 486.549 5.248 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 102884056 BPXADXLTHQLEJM-NHFXJNLRSA-N 475.825 6.124 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C(C(=N\OCc2ccccc2)/c2ccccc2)\c2ccccc2)cc1 104112314 RGPIBBFCGHGGNO-SWGBCSPSSA-N 483.593 5.299 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Oc4ccc(C)cc4)cc3)c3ccccc32)c1 408544180 VLTDGVITDFERPF-BIZUNTBRSA-N 474.560 7.328 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408544424 VZCPTDHRKRTRQH-UXHLAJHPSA-N 477.004 6.613 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(F)cc1F 408593571 BPOVQBJAEVTOOA-UHFFFAOYSA-N 466.513 5.205 30 40 JKEB Clc1cc(Cl)c(OCc2ccccc2)c(/C=N/c2c(-c3ccco3)nc3ccccn23)c1 408735735 WHDYUSBKPMAPSB-RWPZCVJISA-N 462.336 7.231 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OC 408759161 ZACWZVKYRXNHHH-ODLFYWEKSA-N 461.381 5.310 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1Cl 408762068 IXJPPXUNBYIIND-ONUIUJJFSA-N 489.040 7.102 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc([N+](=O)[O-])c1O 408850600 PBYPUPKMILIGAC-CFRMEGHHSA-N 451.504 5.252 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c(C)n1-c1ccc(F)cc1 408865104 BNXAPWAZNPENBC-UCNGBVSJSA-N 487.644 7.416 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc([N+](=O)[O-])c1O 408910580 HCPJEZMCIBTMCD-MDIFQPDJSA-N 467.547 5.554 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1ccc(C)cc1 408915063 WVWYMJOQCGAFRB-BLBVIJGFSA-N 478.702 7.698 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2c2ccc(C)cc2)cc1 408915450 YPAGTXAJXFAGNG-JBXMWWLNSA-N 490.628 7.691 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccccc3OCc3cccc(F)c3)cc1)N2 408938626 LHHZDMLPQGRWMD-PNPSRAFJSA-N 488.606 8.290 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409018654 NZXGGVPERWERIC-HYARGMPZSA-N 472.006 6.491 30 40 JKEB COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccc(C#N)cc1 409045978 QNRCRBUESWTJQN-GESPGMLMSA-N 483.771 5.513 30 40 JKEB C=CCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409069879 YFQLDDSJVPVSIO-LPYMAVHISA-N 470.377 6.948 30 40 JKEB C=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409110118 ROVZEBMYSUXWGL-UHFFFAOYSA-N 465.615 6.064 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)c(C)c1 409168728 RXGINIHNOFLPKQ-WSDLNYQXSA-N 458.495 5.150 30 40 JKEB CCOc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409288258 FINGXCUSCCSMDJ-UHFFFAOYSA-N 471.866 6.017 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1O 409412128 RUGYSJRQJFJUGX-UHFFFAOYSA-N 469.781 5.528 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)c(Cl)c1 1531317435 JCWJTOZMIHHRDV-ZMOGYAJESA-N 462.775 5.436 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OC 1531383136 XWLJJJFNFOBVIF-CVKSISIWSA-N 478.346 5.116 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037875226 MDGDNWDNBNJRPA-BYJJWCKGSA-N 485.064 7.625 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl 708249 OXSJJHTYAPZJSG-FPTDNZKUSA-N 476.787 6.181 30 40 JKEB Cc1ccccc1OCc1nnc(SCC(=O)Nc2sc(C)c(C)c2C#N)n1-c1ccccc1 876615 TWSATYWHUMYCOB-UHFFFAOYSA-N 489.626 5.436 30 40 JKEB Cc1c(Cl)cccc1/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C 1415937 DINZKRXFVOSGLQ-CDTGLVORSA-N 456.782 5.545 30 40 JKEB COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 1437500 VOAGNIKZDUYOID-JMQGSBJISA-N 486.568 5.701 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccccc3Br)C(=O)N2c2ccc(C)cc2)cc1 2081228 ZOAAJEXYFQEYRY-SHSCQTOKSA-N 463.400 6.875 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2Cl)c1Sc1ccc(Cl)cc1 3052407 QVJXAXQOCYRHHV-KIBLKLHPSA-N 474.291 6.088 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)c(OC(=O)c3ccccc3)c(Br)c2)c1C 3082673 OCWCABJDBUJXJM-DHRITJCHSA-N 487.191 6.798 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3)nc2c1 3115566 HXNUHRFIYDEAOV-YSURURNPSA-N 462.130 7.020 30 40 JKEB Cc1cc(C)c(N=C(Nc2c(C)cc(C)cc2C)N2CCN(Cc3ccccc3)CC2)c(C)c1 3175844 GNDOTXISDSVYGY-UHFFFAOYSA-N 454.662 6.455 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)c(Cl)c2)c1C 3359867 NYUZCERSJCXNNG-UHFFFAOYSA-N 493.032 6.176 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Oc3ccccc3)c2)cc1 4062203 DMUDWIOTLUACFS-JIYROHSKSA-N 488.587 7.467 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc2ccccc12 8384669 BZGCTRIDEXCQDG-LQUAGZSJSA-N 494.414 5.749 30 40 JKEB COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(/C=N/Nc3ccccc3)cc2)cc1 8399133 BUXFVERAOILBGY-CLCCEFQUSA-N 480.999 7.150 30 40 JKEB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 8400707 ZVDYCBBFROOIMI-PTZPRWATSA-N 486.549 5.278 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)no1 8744093 DUTBLMKYUJGDHE-NRFANRHFSA-N 452.894 5.207 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@@H](CCSC)C(=O)O 8763194 LVEZIJYFNHXBKG-UCJYZPEBSA-N 491.694 5.460 30 40 JKEB biogenic O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1ccco1)c1cccs1 9329374 YRMJJHVEZBADEO-KRWDZBQOSA-N 481.580 5.268 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)cc1C 9477314 AFIKKWCIRVGYIW-NRFANRHFSA-N 460.511 5.298 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3ccc(Cl)c(Cl)c3)C3=C(CC(C)(C)CC3=O)N1CC2 13577214 SKKIGBKQLNJLEQ-GOSISDBHSA-N 484.423 6.650 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1cccs1 15826279 ROMWCOBCZJIKGK-VWLOTQADSA-N 458.583 6.214 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(C(C)(C)C)cc2)cc1 16944469 DELQMJHZFPGBKI-FWUCURJTSA-N 494.635 6.913 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C/c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 18175899 UCMDQEIQXVBTCS-NDZAJKAJSA-N 472.654 7.019 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@H]2c1cccc(Cl)c1 18250683 HFLJXONATNMDAJ-SANMLTNESA-N 456.973 6.793 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(OC)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984466 GPCPULJLFVMSSV-UHFFFAOYSA-N 487.936 5.536 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(Br)c(O)c(Br)c2)c1O 38182136 ZVXMYUUKGQYZDO-YAXRCOADSA-N 494.921 5.044 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccccc2Cl)cc1 44858713 OSQPPDUDFSFTTN-QHCPKHFHSA-N 462.937 5.210 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(F)c(F)c2)cc1C 44858965 IYIKRJXAOPYVKK-DEOSSOPVSA-N 476.527 5.689 30 40 JKEB CC/N=C1\S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1CC 100248929 BOAQOLSVASRRHG-DEUMPFNYSA-N 465.453 5.718 30 40 JKEB O=C(/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1cccs1 100294386 RZVGGYZMZJMOBS-YRNVUSSQSA-N 461.305 6.096 30 40 JKEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O 100297598 VPNTVQAEQLHUDA-JBCNATCCSA-N 469.415 5.046 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102368611 FNLKDPZNCUQNIC-MOBKVPTQSA-N 476.598 5.854 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 102539630 JGOCHYJXDQANFJ-NHFXJNLRSA-N 478.551 5.001 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 102860228 PZFMEFDKIDOMOU-MOBKVPTQSA-N 483.442 5.349 30 40 JKEB CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 104126053 DJGAHJPPCPWUMN-MOBKVPTQSA-N 476.872 5.077 30 40 JKEB Fc1ccc(/N=c2/scc(-c3cc4ccccc4o3)n2/N=C/c2ccc3c(c2)OCO3)c(F)c1 105762737 HMBCAHPASAOPGP-ZCYYCULBSA-N 475.476 6.084 30 40 JKEB C[C@H]1C/C(=C/c2cc(OC(F)F)ccc2Cl)C(=O)/C(=C/c2cc(OC(F)F)ccc2Cl)C1 245237718 SOAWGMXENPTQSW-HWGZDBTHSA-N 489.292 7.662 30 40 JKEB CCOc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccccc1C#N 408633226 JCXMSZZRUJXZEH-OYKKKHCWSA-N 472.522 5.895 30 40 JKEB COc1ccc(-c2nc(/N=C/c3cccc(OC)c3OC)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408723220 RJDLVZWCGOHVLP-CVKSISIWSA-N 475.526 6.162 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)nc1 408750500 NYHVQGPSNGPMLM-ZMFRSBBQSA-N 477.318 5.931 30 40 JKEB CCCCc1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 408784820 VOBTXZVEKSCDPH-WGOQTCKBSA-N 470.398 7.100 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 408814053 RBRORGLBFQDLLU-VULFUBBASA-N 493.412 5.592 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 408914686 VTMKQFYWFSZPAM-JBXMWWLNSA-N 492.644 8.054 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C(=O)OC)cc1 408915268 YWUUCEAUOBTRRO-MDIFQPDJSA-N 477.498 5.265 30 40 JKEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(Cl)c1OCc1cccc(F)c1 408939571 SYKAGLUVYISYOC-NVJOKUIPSA-N 452.835 6.532 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(Br)cc4)cc3)S2)cc1 408963125 ADCHLQYZBACCPP-HYARGMPZSA-N 479.399 6.228 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408967979 YIXMJGKOJFJIED-YBFXNURJSA-N 459.365 5.223 30 40 JKEB N#Cc1ccccc1COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1Br 408981207 VGQWHDGXMDQPPE-UHFFFAOYSA-N 459.347 5.294 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O 408999539 UVGXQCYBORMNJA-KQWNVCNZSA-N 475.541 5.948 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)SC1=Nc1cccc(C(=O)O)c1 409019349 ISGYKIMAZACDJB-UDYULTBOSA-N 465.962 5.761 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=S)N(c4ccccc4)C3=O)c3ccccc32)cc1 409136070 WNWHPLLWUVEBAX-OYKKKHCWSA-N 451.576 5.967 30 40 JKEB Cc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)/C=C/c2ccccc2)c1 409141288 UYFKEQJSVWFMOB-JQXDXQLDSA-N 485.543 5.873 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCc1cccc(F)c1 409199977 GDMAJTAAULFBMQ-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1C#N 409210516 JHHHYHCDRAJYGN-FSJBWODESA-N 476.941 6.040 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409213905 WDVZDQKVFQXYEM-BRJLIKDPSA-N 489.753 6.657 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1C(C)C 409214057 XJCKFFNZKMLLPZ-YRTYMPHOSA-N 497.875 7.315 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(F)cc1 409239761 QGDDCPUVXILIAT-ZVHZXABRSA-N 496.991 6.657 30 40 JKEB COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409283036 QFDITLPIGGGYBZ-UHFFFAOYSA-N 474.860 5.262 30 40 JKEB Cc1ccc(-c2ccc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1Cl 409300424 YXVXDWUXEFUQQA-UHFFFAOYSA-N 498.808 6.561 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C 409314105 FCYBDSLRISOWCH-OAHLLOKOSA-N 478.394 5.357 30 40 JKEB N#CCn1cc(/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)c2ccccc21 409388113 UHLDUJCCJZBLCS-KCZILUFYSA-N 462.578 6.012 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(CC)cc2)cc1OC 1077074 AATXTCNVLPMBCK-SMSORMJASA-N 468.597 6.636 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OC(=O)c1cccc(C)c1 1462454 OPHILOVTTLJWMY-UHFFFAOYSA-N 472.537 5.741 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 2151402 HRAWSRFCXDCNJP-VWLOTQADSA-N 484.983 6.013 30 40 JKEB CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccc4ccccc34)cc2)c1 2228118 ZYSWSFTUUZYJCA-WUKNDPDISA-N 470.550 5.652 30 40 JKEB Cc1cc(C(F)F)n2ncc(C(=O)Nc3cc(OCC(F)(F)F)cc(OCC(F)(F)F)c3)c2n1 2769966 NGHPMFWTVCWXGH-UHFFFAOYSA-N 498.330 5.110 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 3066595 BRTRGUKETMCKRM-YCPBAFNGSA-N 496.575 7.674 30 40 JKEB Clc1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1 6473833 HIKFMZKHUJFWCD-OGLMXYFKSA-N 481.947 6.718 30 40 JKEB CCCCCCCCCC(=O)O[C@@H](C)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21 8386102 QWHXCAADHKWWPH-GRWOLDDTSA-N 493.757 8.118 30 40 JKEB CCCCCOc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1 8413025 UQZCUCZNTJCTPY-DEOSSOPVSA-N 477.630 5.605 30 40 JKEB CC(C)(C)[C@H]1CC[C@@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 8426316 OQKCDFWHWJHSTC-AGYDEEMFSA-N 482.624 6.928 30 40 JKEB CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl 8436924 OUBKGSTWAKOZHX-REQWNXGKSA-N 451.331 5.324 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8441682 IWDMQIXXZKQUFF-RUZDIDTESA-N 494.572 6.751 30 40 JKEB CCCCCCCCOc1ccc(/C=N/c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1 8453695 KNHLWMPXYCBQCJ-VUTHCHCSSA-N 450.692 8.101 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8744049 LNJFLFJRPFAYPT-QHCPKHFHSA-N 488.565 5.942 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 8821044 DXJSGYQFTDARAM-LICLKQGHSA-N 494.197 6.908 30 40 JKEB Cc1ccn2cc(-c3cccc(/N=C/c4cc(Br)cc(Br)c4O)c3)nc2c1 8834473 DQYPTBQILRTVHX-BHGWPJFGSA-N 485.179 6.291 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1 8951490 ZHOQFVJYQMSBAK-UHFFFAOYSA-N 495.551 7.098 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccs1 9057772 IOMUMDUWNGQKCT-XGCWNURASA-N 490.556 5.653 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@@H]2CC(C)(C)CC(=O)[C@H]12 9355105 RGUCLKHGCDFNOL-COFKYPDJSA-N 457.614 6.316 30 40 JKEB CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 9761319 BZSOAWFXTYYUTG-DAMQTCOWSA-N 466.512 5.149 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(Cl)cc2)N(CCc2ccc(F)cc2)C1=O)Nc1ccccc1 9849987 NCHUXARRXJUERJ-DCBAJMHUSA-N 481.980 5.682 30 40 JKEB NS(=O)(=O)c1ccc(N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c([N+](=O)[O-])c1 12587027 FGWJSOJYTRTVKF-OVVQPSECSA-N 487.541 5.158 30 40 JKEB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(CCC#N)c4)c3N2)cc1 12847202 VMLUZPANTWVIQZ-SFTDATJTSA-N 453.468 5.560 30 40 JKEB CCc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)C=C(/C=C/c2ccccn2)CC3(C)C)cc1 13128947 CZBLIHUXFSREBV-JLHYYAGUSA-N 497.620 6.151 30 40 JKEB CCc1ccccc1/N=C1\Sc2nc3c(C)cc(C)cc3cc2CN1Cc1ccc2c(c1)OCO2 13511098 LTUOZHPSRNMFKE-FLWNBWAVSA-N 481.621 6.938 30 40 JKEB CC(C)(C)c1nn(-c2ccccc2)c2nc3c(cc12)CN(C1CCCCC1)/C(=N/c1cccnc1)S3 13566145 AHSUBZWKEFHROP-PNOGMODKSA-N 496.684 7.041 30 40 JKEB C[C@H](Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 13575659 KMSJKRRTCZSTBH-PCUGXKRQSA-N 459.596 5.519 30 40 JKEB CCOc1ccc(/N=C2\S/C(=C\c3ccc(O)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 13576726 WCFAGEXMCKJTLX-HXNPFYCNSA-N 460.555 5.998 30 40 JKEB COc1cccc(C(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)c1 13684627 UXOMVFOSDWAYEX-UHFFFAOYSA-N 462.474 5.248 30 40 JKEB Cc1sc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(C#N)c1C 14276425 CCJWIKTZTDXXAU-GQCTYLIASA-N 476.410 6.330 30 40 JKEB CC[C@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)COc1cc(C)c(Cl)cc1C(C)C 16043946 YKMFRKATXABNMK-RHGYLGJDSA-N 465.446 6.846 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 16732548 SVPVMIKJMDXNIL-AREMUKBSSA-N 482.580 5.722 30 40 JKEB CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846240 ZMNOKAVUYRFCHQ-UHFFFAOYSA-N 460.584 5.056 30 40 JKEB CCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O 17653608 AHLBNYSZXLDEJQ-FPCALVHFSA-N 495.745 6.882 30 40 JKEB in-vitro CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 24080819 WLBHZYWOGRIOOY-HHHXNRCGSA-N 492.660 5.827 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(OC(F)F)cc2)S/C1=N\c1ccccc1 34772003 MXDJHBBMKOUECV-SOMSFTDDSA-N 450.510 6.653 30 40 JKEB N#CC1(C#N)[C@@H](c2ccccc2F)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@@H]21 36026139 OYZJEHJTCBQMOT-BITVEADBSA-N 477.583 6.138 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 59102798 FZGWFCRQMILUTK-HHHXNRCGSA-N 477.645 7.194 30 40 JKEB O=C(Nc1ccc(F)cc1)O/N=c1/oc2cc3c(cc2c2c1CCCC2)CCC1(CCCCC1)O3 70655952 JQURJDFKHCUWRS-GKPLWNPISA-N 476.548 6.543 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC 97464899 XXZYNZPNJJDMRX-CGINZGNNSA-N 450.560 5.120 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 102712868 DHBVQPDZSZBXQW-CJJGVWJISA-N 493.644 5.786 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(CC)cc2)c(C)c1 102930794 UWBXIZWKRGGKLG-CJJGVWJISA-N 478.633 5.110 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102932095 DILJTONDDXDICD-OBVHCKHUSA-N 489.509 5.349 30 40 JKEB CN(C)C(=S)/N=C1\SC(=N/c2ccccc2)/C(=N/c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103711560 MPICYEOTAFJEMR-IJLFFHQCSA-N 488.598 5.811 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccc(Cl)cc1Cl 104360023 SOEUEANXDWHOBK-UCOBTDJISA-N 485.367 5.112 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccccc1[N+](=O)[O-] 104366027 DXJLTHUHHKKFIH-WEMUOSSPSA-N 476.731 7.654 30 40 JKEB Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)S1 223554277 ODCRNVXINWKWRS-QWUOEIFBSA-N 468.066 7.041 30 40 JKEB Cc1cc(/C=N/Nc2nc3ccccc3s2)c(C)n1-c1ccccc1I 408591866 VSWKPUCJZXZTCH-WSDLNYQXSA-N 472.355 5.754 30 40 JKEB C=CCc1cc(/C=C(/Sc2nnc(C)o2)C(=O)O)cc(OCC)c1OCc1ccccc1Cl 408632093 SNLUKSGXOLZIKK-FYJGNVAPSA-N 486.977 5.955 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(NC(=O)c2c(OC)cccc2OC)cc1 408672601 OBHJNEIWNZAUPD-UHFFFAOYSA-N 454.611 6.816 30 40 JKEB COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)ccc1OCc1ccccc1 408732842 ZVRQTZDJCBIVIG-LJAQVGFWSA-N 490.559 5.922 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C\c2ccccc2OCc2ccc(F)cc2)sc2c1CCCC2 408797231 BZKCEEPNAZGUSM-MNBJERMJSA-N 490.644 7.158 30 40 JKEB C[C@H](NC(=O)COc1ccc(/C=N\c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1 408818309 XKUABGGKZNQYBH-RNWQJLHQSA-N 460.883 6.366 30 40 JKEB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/c3ccccc3)c3ccccc32)cc1 408822494 MUIHRYNXFYMHHE-VCEAWCMCSA-N 498.582 6.039 30 40 JKEB C#CCn1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)c2ccccc21 408855591 GRRIQPDYNKAVGC-WITODYBWSA-N 489.644 7.208 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(OC)c1OC 408856051 HCUQFPYAFZSMGD-DPRAHBJMSA-N 466.603 5.895 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 408914630 VHSDOKUXQIEQNL-HUOZHCEOSA-N 461.543 6.486 30 40 JKEB Cc1nn(-c2ccccc2)c(O)c1/C(=N/c1ccc(Br)cc1Cl)C(F)(F)F 408920031 GLKIXJKKLMGCDW-JLPGSUDCSA-N 458.665 5.985 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408942212 YFHBRGJMKLLKQO-JAPQFDORSA-N 452.598 7.370 30 40 JKEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCCCC4)cc3)C(=O)N2Cc2ccco2)cc1 408961981 WLBMSTOOCDLHTA-SBEYKLCGSA-N 473.598 6.083 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O 408998630 RPUHGWBVBWLCOC-MOSHPQCFSA-N 496.928 6.052 30 40 JKEB C#CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCCCC3)cc1 409010181 APDJUHKXTCSVID-VUTHCHCSSA-N 456.611 6.730 30 40 JKEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccccc1C 409021221 ZEGVQMUXGYXWEE-TWKHWXDSSA-N 465.553 6.193 30 40 JKEB O/N=C/c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1 409039215 BYOYRUQUFPJOGN-CNHKJKLMSA-N 463.951 5.361 30 40 JKEB O=C(/C=C/Nc1ccc(Br)cc1Br)c1ccc(Br)cc1 409055458 CASDQKIJWMPFDT-BQYQJAHWSA-N 459.963 5.783 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)c(C)c1 409259822 GBSOKGXYYPXCCL-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB COC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409283962 RTGZYKADDLVPQL-UHFFFAOYSA-N 488.371 5.185 30 40 JKEB Cc1cccc(COc2cccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2)c1 409287211 ZGLUDKHIPJKIAV-UHFFFAOYSA-N 490.401 6.052 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 826254 JRAXMZIAVIAHOT-VWLOTQADSA-N 461.558 5.138 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cc(I)ccc3Cl)c2C#N)C1 1267292 VILKPASBJRIXEP-SECBINFHSA-N 456.736 5.255 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1 2400273 LXZOQYDDCPQLFN-JOCHJYFZSA-N 466.541 5.276 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C 2502000 RAYQODBKYPFYKL-VWLOTQADSA-N 454.526 5.042 30 40 JKEB C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccccc1F 2642630 UUSBNMCXCIPBOC-UHFFFAOYSA-N 458.562 5.268 30 40 JKEB N#Cc1c(-c2ccco2)cc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)n2c1nc1ccccc12 3312711 IHNAUHYGYNMBEQ-UHFFFAOYSA-N 482.565 5.461 30 40 JKEB 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 6232752 QGWDYPREORDRIT-SSWBOWJUSA-N 468.678 6.621 30 40 JKEB CCCCCCCCOc1ccc(C#Cc2ncc(-c3ccc(CCCCC)c(F)c3F)cn2)cc1 8383640 ZYOWYUQAEUPNGW-UHFFFAOYSA-N 490.638 8.294 30 40 JKEB CCCCCCCCCCCCCC(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2 8445944 UNGKKAWKMNESOM-UHFFFAOYSA-N 479.734 7.818 30 40 JKEB Brc1ccc(/C=N/Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1 8453706 QXUGFEHKTROQFT-AFUMVMLFSA-N 457.335 5.236 30 40 JKEB C=CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c(OC)c1 8755531 WAPDJCIVGBLXNW-QHCPKHFHSA-N 481.596 5.681 30 40 JKEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S1 8820811 BVGKNAXPSTUAJL-HAHDFKILSA-N 464.974 6.209 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc4c(Br)cccc34)c2C#N)C1 8832421 OSZBXIPWTBYGPI-CQSZACIVSA-N 467.432 6.939 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 8904984 LNSFLLYQCABZNY-HSZRJFAPSA-N 460.917 5.078 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 8914196 DJRUDUVECOTCGT-DEOSSOPVSA-N 484.577 5.959 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 8951991 QGJZLNKBHJESQX-IUSUFAINSA-N 456.711 7.090 30 40 JKEB biogenic N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(F)cc1 9154180 HLYLJSJVARTNLF-UHFFFAOYSA-N 463.563 5.174 30 40 JKEB CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 9183440 KVNCIODQLNZVJQ-QKDODKLFSA-N 493.950 5.550 30 40 JKEB CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 9483400 GAXONODNFLPKFH-HHHXNRCGSA-N 495.067 5.024 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 13080647 PIGICHOWYLYORL-HSZRJFAPSA-N 479.418 6.000 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1OC 13568661 RVFWRDNCDSWGBC-KWMCUTETSA-N 456.542 5.692 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(Br)cc1 14081383 NNQZLNQSPLQIBN-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859823 ATLDHJZBWWNWOD-LBPRGKRZSA-N 459.358 5.455 30 40 JKEB O=C(Nc1sc(N/N=C\c2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1)c1ccco1 16788547 XSMJWZKRXQJWTP-GATIEOLUSA-N 491.787 7.062 30 40 JKEB O=C(O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C/c1cccs1 16970532 FLQGTOKNZSCXLT-GQUZIAHASA-N 457.620 6.346 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 18165986 ZFWMAKAEGRNHOO-HSZRJFAPSA-N 495.373 5.093 30 40 JKEB COc1cc2nc(SCc3ccc(C#N)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC 20216216 MIIVCWSSRZYQRV-UHFFFAOYSA-N 498.524 5.034 30 40 JKEB COc1cc(OC)cc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)c1 32984417 AKEPMQFKGJOKBC-UHFFFAOYSA-N 467.518 5.109 30 40 JKEB O=C(O)C(=O)/C(=C/c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc2ccccc2n1 34799516 XOQCYKPIDKTUFB-CPNJWEJPSA-N 458.401 5.269 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N/c1ccc(C)c(C)c1 96469338 JGDWNDKYLYIXQH-MVPYSVJISA-N 471.409 7.494 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N/c2ccccc2)N1C1CCCCC1 100415676 IYDLTVQWVIPTNA-DQQQEIHASA-N 486.612 7.341 30 40 JKEB CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 100722095 FMOHMURIFFIQTM-PRMIEGHPSA-N 492.853 9.082 30 40 JKEB Cc1ccc(/N=N/c2ccc(O)c(/C=N\c3ccc(O)c(-c4nc5ccccc5o4)c3)c2)cc1C 100935921 FLVFFZKLYUWZFA-ZVVZIDQWSA-N 462.509 7.689 30 40 JKEB CCCOc1c(Br)cc(C(=O)N2CCCS/C2=N\c2ccccc2Cl)cc1OC 101486564 AMCKPQUSXAUXMI-FLFQWRMESA-N 497.842 6.167 30 40 JKEB N#Cc1ccc(/C=N/n2c(-c3cc4ccccc4o3)cs/c2=N/c2ccc(F)cc2F)cc1 103372224 CGUBBNWOEGPTLU-AGTXYLSWSA-N 456.477 6.227 30 40 JKEB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Cl)[C@H]1c3ccc(cc3)[C@@]2(/C=N/c2ccccc2)c2ccccc21 103756307 QJTDUTCMNPKQDB-XPMPAARVSA-N 488.974 6.293 30 40 JKEB COc1ccc(N/C=C\C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 118923831 FSSOAAYBEBLGEK-XFYWKSTASA-N 491.672 6.701 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=c1\sc2nc3ccccc3n2c1=O 165288828 KQZCDWDRFPFQSW-YSMPRRRNSA-N 459.530 5.061 30 40 JKEB N#C[C@H]1c2ccccc2O[C@@H](c2ccccc2O)N1c1ccc(I)cc1 225621499 OGLXUDHWPQQVJF-RXVVDRJESA-N 454.267 5.159 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1Cl 408596304 RFOKLNLBIATPCG-UHFFFAOYSA-N 464.978 5.581 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc(Cl)c2O)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 408724777 BYCYBRRPDYKZOE-UILYKIRISA-N 469.393 6.372 30 40 JKEB CC/N=C1\S/C(=C\c2cn(CCSc3ccc(Cl)cc3)c3ccccc23)C(=O)N1CC 408780483 ZQLTYGFVUTYWAW-SHSCQTOKSA-N 470.063 6.399 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)ccc1OCC#N 408906134 HNYIPKFMQLEIGK-LLKXZKRJSA-N 469.566 5.963 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\c1c(C)cccc1C 408906165 HXXJNZHSENHYNT-GXQADQIFSA-N 492.644 7.660 30 40 JKEB C/N=C1/S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C(=O)N1C 408928889 FRTUZWGLIVERFD-WXCADJMWSA-N 457.382 6.258 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)S/C1=N/c1ccccc1 408930226 UHVOXYDZQMLGTQ-QEAUKDGCSA-N 498.023 6.527 30 40 JKEB CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OC 408935899 FCNNCQCZEJILBG-OAABWDPWSA-N 473.016 7.633 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1 408937976 KBXSHJJQWSDEFX-QYDGWAMYSA-N 491.034 8.496 30 40 JKEB COc1cccc2c(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c(-c3ccccc3)[nH]c12 409088907 LBPDPRMYENQLOT-HMNPYCRMSA-N 467.638 7.678 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)oc(-c2ccccc2)c1-c1ccccc1 409145267 NOZBSUBXAIXSBY-FDAWAROLSA-N 458.473 7.194 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N/c3ccc(C)cc3C)cc2Br)c1 409201583 MTRMYPNJKNEKED-VULFUBBASA-N 451.364 6.142 30 40 JKEB Cc1ccccc1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1 409202232 QNIQHYJEUXYUDS-WSDLNYQXSA-N 456.252 6.117 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409203429 WFVHNXIKSNCJJJ-UVHMKAGCSA-N 457.357 6.387 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCc1ccccc1 409246763 DGAOIIHDRRMGFG-BDXOCSITSA-N 476.573 6.427 30 40 JKEB CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1OC 409279541 HIWVTOLDMZGAAH-UHFFFAOYSA-N 484.394 5.496 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC#N)cc1C(C)C 409296520 IBRJXNPZQAYALO-UHFFFAOYSA-N 466.541 5.289 30 40 JKEB CC(C)(C)COc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409298061 VUBJLOXHPDPLQO-UHFFFAOYSA-N 479.502 6.389 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 409301071 CUZNPHFNHDPEHO-UHFFFAOYSA-N 494.374 5.224 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1OC 409306231 ZDOZLXPSVKHPBH-MRXNPFEDSA-N 483.410 5.164 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2)c1C 409325014 WPVDITHJRRPCQE-MRXNPFEDSA-N 477.406 5.962 30 40 JKEB C#CCOc1c(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc(Br)cc1OC 409339900 ZPLYYRPDUAFIOG-WQRHYEAKSA-N 474.401 5.184 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 409353166 YURCRBXIPGEPKO-NRFANRHFSA-N 489.472 6.580 30 40 JKEB CC(=O)Oc1ccc2ccccc2c1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531114844 WNWXWJVHVFNUJP-VYYCAZPPSA-N 492.373 5.417 30 40 JKEB CC[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531217783 KRJFNAJHZAGAPG-ASBHVJNYSA-N 490.829 6.169 30 40 JKEB O=C(O)c1ccc(COc2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 1531383760 PGRGRPUYZKXBIJ-UXHLAJHPSA-N 475.504 5.223 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc(OCc2ccc3c(c2)OCO3)c1 1531384326 ZERVIDQKAWSSBS-OCSSWDANSA-N 475.504 5.253 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(F)cccc2F)nc2sc(-c3ccccc3)cc2c1=O 948824 VYRZRZKXLAVYIQ-UHFFFAOYSA-N 469.538 5.320 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 1082125 UNLLQFCMDQONBZ-FNZWTVRRSA-N 479.020 5.719 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(F)(F)F)c1 1776175 RAZLWKMAFKRLAF-SYYSWTDVSA-N 469.488 5.870 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1CC 2081635 CDEODLBYFLSWTC-SIFZUIMESA-N 456.567 6.349 30 40 JKEB CSc1nn(-c2cc(Oc3ccc(Cl)cc3Cl)nc(-c3ccccc3)n2)c(N)c1C#N 2182549 DCDLIHBEWKABKR-UHFFFAOYSA-N 469.357 5.604 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F 2349346 QMHOGPDIOFTHDL-HSZRJFAPSA-N 476.882 5.061 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1O 2745195 XOPUQIRAHYLGJW-CQUHNDBISA-N 488.609 6.452 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2ccc(F)c(Oc3ccccc3)c2)C1=O 2898779 JVMSERLGEKSZOT-XQNSMLJCSA-N 491.540 6.170 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)ccc1Br 3113757 WGRDQUFZHHXLHK-YSURURNPSA-N 491.128 7.223 30 40 JKEB Cc1ccc(-n2c(SCC(=O)c3ccc(C#N)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 3224336 MNSQHHPOEQZNKY-UHFFFAOYSA-N 471.607 5.481 30 40 JKEB COc1ccc(-c2oc(NC(=O)COC(=O)c3cccs3)c(C#N)c2-c2ccc(OC)cc2)cc1 3270256 YOLGWKXGIZTZBD-UHFFFAOYSA-N 488.521 5.359 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 4066096 QCUZJGZPXOHHCN-XMMPIXPASA-N 455.595 5.049 30 40 JKEB CC1=C/C(=N\N=C2\N=C(O)[C@H](CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)CC(C)(C)C1 8385290 WVIJYAYJLQHAHY-GOQVHDTASA-N 486.947 6.238 30 40 JKEB CCCC/N=C1\S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1CCCC 8821669 WRJBUEWITYKNOA-NVTWWLNUSA-N 461.971 6.381 30 40 JKEB CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)SC1=S 9296198 IPSOSCIRSZIFMT-OCKHKDLRSA-N 489.416 5.129 30 40 JKEB CCOc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nnc1-c1cccnc1 9586900 SXBIKDSGOBOGTG-UHFFFAOYSA-N 498.612 5.075 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(Cl)cc2)cc1 9850363 SREAEMUGAYSSMR-YRUIYKTESA-N 497.979 5.648 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 9851086 NECBYIYHYIVJLZ-YRUIYKTESA-N 481.524 5.134 30 40 JKEB N#Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1[S@@](=O)c1cccc(C(F)(F)F)c1 12957144 XSWLGZPYZXMTNQ-WJOKGBTCSA-N 483.298 6.303 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(Cl)c3)N(c3cccc(C)c3)C1=O)S2 13286306 JGNCHDUHXFZAAJ-SMTACHQSSA-N 494.041 6.836 30 40 JKEB N#CCCN(CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)c1ccc(F)cc1 15981121 AKVJFTCPQFUQHR-LJAQVGFWSA-N 476.555 6.077 30 40 JKEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 16046098 USYDBVDOYKAKOQ-MWTRTKDXSA-N 467.620 5.609 30 40 JKEB O=C1C/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)[C@@H](c2ccccc2)N1c1ccccc1 17175535 XEJJWWQGYOIGLR-KBSPPKGDSA-N 458.974 6.410 30 40 JKEB CCCCc1ccc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)cc1 18181122 WSLTUXDKSSTPJA-UHFFFAOYSA-N 472.014 5.358 30 40 JKEB COc1cccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 19855726 FOXYLTHRTZZKLJ-VFCFBJKWSA-N 456.567 5.841 30 40 JKEB N#Cc1c(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c1-c1ccccc1Cl 20170716 QXSWLIDAEIMWBK-UHFFFAOYSA-N 487.894 5.477 30 40 JKEB C=CCc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21 27792640 YUYXIJBBJIKGPD-JOCHJYFZSA-N 467.569 5.373 30 40 JKEB CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 33358512 NVEFSQIIGWPOBV-MFMCTBQISA-N 454.614 7.668 30 40 JKEB CO/N=C1\C[C@@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(C(F)(F)F)cc1 33939139 HSWZHAZIUBRFCM-TWJNAWRHSA-N 454.536 7.393 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccccc3OCC(=O)O)C(=O)N2c2ccc(C)cc2)cc1 34106008 RQTDRKHYZSVVJJ-WTTGCPTKSA-N 458.539 5.575 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2OCc2ccc(Br)cc2)c([N+](=O)[O-])c1 34738189 CIVPQRLIYSFGDV-UUYOSTAYSA-N 471.267 5.291 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1C 35152644 ZYEBWSCDPYFGPL-OAHLLOKOSA-N 461.418 5.863 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3F)c2c1 35165013 HONNOGVIWSRMMJ-SANMLTNESA-N 484.527 5.445 30 40 JKEB CCOC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21 35369311 JFTWDQXPGVUWLA-PSELDJGJSA-N 487.943 5.138 30 40 JKEB Cc1ccc(C)c(NC(=O)CSc2nc(C(F)(F)C(F)(F)C(F)(F)F)cc(C)c2C#N)c1 35677946 ZLQPRBXKKDIYOG-UHFFFAOYSA-N 479.421 5.899 30 40 JKEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21 36377873 FHYUHJYICOJCMI-YAIXVDIYSA-N 495.728 6.210 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(F)cc1 59105773 JVNFZFBZZWAFEW-OEAKJJBVSA-N 466.509 5.834 30 40 JKEB Fc1ccc(COc2ccccc2/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 59418342 BHVNMKGUBILWMP-NDZAJKAJSA-N 497.578 5.770 30 40 JKEB CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1 97959797 CEIRCTSHIUOINC-DYMLFOFBSA-N 465.663 6.323 30 40 JKEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N\c2ccc(C(F)(F)F)cc2)S1 100143533 DMNBJHJUQPOGKV-CJFDVPSFSA-N 483.515 5.866 30 40 JKEB O=[S@@](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100179037 DFCYBFLXCKGZML-UHFFFAOYSA-N 484.127 5.175 30 40 JKEB C=CCn1c(SCCCCCCCCCCCC)nc2scc(-c3ccccc3)c2c1=O 100600742 WUISKZHNLHQARM-UHFFFAOYSA-N 468.732 8.324 30 40 JKEB in-vitro Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101308019 OLKYDTARNHTIRT-UFDJRNLRSA-N 493.050 5.088 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)/C1=C(O)/C=C/c1ccccc1 102438128 SWETWLIZSGTZEL-SJNBJEQYSA-N 467.418 6.027 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1 102896429 RHTFFTNUOGSCHQ-HOGKFDNTSA-N 491.415 5.154 30 40 JKEB COc1ccccc1/C=C1\S/C(=N\c2cccc3ccccc23)N(CCc2ccc(F)cc2)C1=O 102923056 FSGUHOCHGGNFMA-BOTKPODPSA-N 482.580 6.834 30 40 JKEB C[C@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]21F 263583701 UFJBZZBHLIAIBE-UZBSEBFBSA-N 458.111 5.606 30 40 JKEB COc1cc(/C=N\c2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408541449 GHPXPOQXBWBVBG-LQNQUEJISA-N 497.422 6.958 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc(C)cc1 408588651 CCYJEBDEWLIYLP-VULFUBBASA-N 454.910 6.085 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1F 408596271 QUSVFPHCQFVAHO-UHFFFAOYSA-N 475.387 5.380 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408630403 TZUYHQAYLQUONA-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 408630425 UKCJITKYWXUCTD-UHFFFAOYSA-N 491.396 5.392 30 40 JKEB Clc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3cccc(Cl)c3)o2)c1 408735597 UDZAUHIWOXALKJ-BHGWPJFGSA-N 466.288 5.769 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc1OC 408735807 XBFGUCCYTHALCZ-XDHOZWIPSA-N 473.392 5.531 30 40 JKEB Clc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1Cl 408742233 VMSFIEQZFXRDOQ-UZWMFBFFSA-N 467.399 8.869 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1OCC 408811968 MHQRJBQDRFEIBP-UHFFFAOYSA-N 478.377 5.176 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)cc([N+](=O)[O-])c1C 408815013 RBJJPKNBRGEVIK-MXAYSNPKSA-N 482.565 6.106 30 40 JKEB CC(C)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408855166 CWHKKBRQLQUDEW-LQYFGANKSA-N 498.692 8.057 30 40 JKEB Cn1cc(C2C3=C(CC(C)(C)CC3=O)N(C3CCCCC3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408881245 MIVQLGMRDULMFZ-UHFFFAOYSA-N 484.684 7.197 30 40 JKEB Cc1c(Br)c(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Br)cc1 408915496 WIUHDCWBZGNSSH-UHFFFAOYSA-N 485.175 6.082 30 40 JKEB CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2Cl)S/C1=N/c1ccc(N2CCCCC2)cc1 408929710 MULKEELMGIUACZ-VLYZUMCXSA-N 470.982 5.862 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408945104 VWNQKHISZIQCTR-QDOCRILZSA-N 468.984 6.938 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)SC1=Nc1ccc(F)cc1 408961831 OIOLVWPSCBWSPT-AFKZWVQSSA-N 450.491 5.716 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3c(Cl)cccc3Cl)sc2-c2ccccc2)cc1C 408974882 HWSXPESRTOKVMB-MZJWZYIUSA-N 452.410 7.847 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 408987461 OUAYKWNSWJIMJC-UDWIEESQSA-N 488.754 6.784 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4cccc5cccnc45)o3)S2)cc1Cl 408993665 WQDFKFDPCRSDHS-MOSHPQCFSA-N 477.998 6.832 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3ccc(OC(=O)c4c(F)cccc4F)cc3)n(-c3ccccc3)n2)cc1 409018015 HBERZVJHXDQXOA-HNSNBQBZSA-N 493.513 7.096 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1 409071382 JQOOBTDVODDBIF-ULVCWHGLSA-N 455.643 6.364 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OCC)c1OC 409081358 KLZPLTKKYGEJQO-LYAUUULDSA-N 470.594 6.631 30 40 JKEB C#CCOc1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1OCC 409114239 GJANUKVHMDCJGF-UHFFFAOYSA-N 452.348 6.264 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c2C#N)C1 409114925 DZXMDDIUEVGKFP-IBXVKEFWSA-N 453.611 6.438 30 40 JKEB O=C(Nc1cccnc1)c1c(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)sc2c1CCCC2 409117065 NILRIDWFESXHJJ-FSRJSHLRSA-N 492.604 5.942 30 40 JKEB COc1cccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 409183237 AAJQTVYBHNMXKV-ZMOGYAJESA-N 475.180 6.550 30 40 JKEB C#CCOc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 409221025 JLYWOBGICUXSHQ-WOJGMQOQSA-N 461.768 5.315 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409240302 GJJTZTKMUWKYGS-KBCCKEIDSA-N 485.584 6.461 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O 409288749 BULFNGFILBGDKF-UHFFFAOYSA-N 488.809 5.232 30 40 JKEB CCOc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409309830 MZKDVLYOZXXRMC-UHFFFAOYSA-N 454.368 5.488 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCCC2)o1 409325740 ALWKGHARGIRERG-UHFFFAOYSA-N 469.383 5.282 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccc(F)cc1 409336125 LTGMGCXFKVTAEO-HGNZHNJISA-N 454.548 5.678 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 409347794 RIOORWDERIFZEU-OAQYLSRUSA-N 455.027 5.845 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCC#N 409378286 ONPOFZVFFUCGJN-NWEZUEQQSA-N 499.548 5.100 30 40 JKEB C=CCOc1c(CC=C)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 1531268988 PCSBQGZDLNVNLG-JVWAILMASA-N 496.405 5.296 30 40 JKEB CCn1cc(-c2nc(-c3cccc(C#N)c3)cs2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 1775966832 FAKDAYZXKVMIME-UHFFFAOYSA-N 472.589 6.203 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)c1 1077517 YXGVIBVJLRLCIB-WXTAPIANSA-N 464.487 6.694 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 1082124 UNLLQFCMDQONBZ-RXFWQSSRSA-N 479.020 5.719 30 40 JKEB CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 1436815 BEYZIXQPFYPNAH-QFIPXVFZSA-N 476.326 5.435 30 40 JKEB Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)c(=O)c2c1 1459515 MUMHMWOUMKDPOJ-YHAMSUFESA-N 454.551 6.142 30 40 JKEB N#Cc1c(NC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 2050127 PMPQTTZUQJXVOP-UHFFFAOYSA-N 451.392 5.144 30 40 JKEB CCOC(=O)c1c(N/C(=N/C(=O)c2ccccc2)NCc2ccccc2)sc2c1CCCC2 4293471 CNXBQXHOXTUAFB-UHFFFAOYSA-N 461.587 5.202 30 40 JKEB biogenic COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 6077342 NDCFNXWPRJWZPC-IQGLISFBSA-N 471.582 5.152 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 6446072 KEHZWXHAWZOJNM-UBFVSLLYSA-N 480.365 5.733 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C 8441698 IPVAIALBUVSZMQ-AREMUKBSSA-N 480.004 5.985 30 40 JKEB C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc12 8452209 WZTSLYRAKJXSPS-PNXFZVJUSA-N 484.640 6.335 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccc(C(F)(F)F)c2)nc1Oc1ccc(F)cc1 8762215 CQGHXAZKVTXEAN-UHFFFAOYSA-N 468.837 7.891 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(Br)cc2)SC1=S 8872413 NZPYAPBYAPOBBY-RGEXLXHISA-N 476.417 5.294 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 9008811 KHIYDTVPGDTEBQ-YKGWIAGDSA-N 465.597 6.063 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(OC)c1 9204413 CHSWFRASEIOECO-UHFFFAOYSA-N 482.915 5.543 30 40 JKEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNCCc1ccccc1 9234671 MFEOQXMSDXDLHC-NMARXLBESA-N 463.662 6.496 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4F)c3C)C2=O)c2cc(OC)ccc21 9422366 OJASALRGYWSRAI-DHRITJCHSA-N 471.484 5.953 30 40 JKEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)c1ccccc1 9507680 RWCSCUYVKGMYMN-UHFFFAOYSA-N 489.000 5.137 30 40 JKEB Cc1ccc(C(=O)Nc2cccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc(C(F)(F)F)nn43)c2)cc1 12529301 NTOPAHJZTGBHHW-NRFANRHFSA-N 495.505 5.516 30 40 JKEB CCc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1 12584771 IXMRSMCIYLLDPA-BUVRLJJBSA-N 452.536 5.021 30 40 JKEB C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2ccccc2c1 13132196 ZPQYZBKDVBZEHV-GOSISDBHSA-N 452.535 6.047 30 40 JKEB Cc1noc2c1[C@H](c1cccc(Br)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 13551740 KYHPNKZXQOFJLB-VFNWGFHPSA-N 451.320 5.409 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccccc1C(F)(F)F 13759484 WYUWIZNWOCSQLI-UHFFFAOYSA-O 455.287 5.353 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 18066503 WJFKZRYJIBQMLK-JOCHJYFZSA-N 462.889 5.069 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)OCCCC#N)ccc1Cl 21838347 AEYCRDIYPVONEO-UHFFFAOYSA-N 486.899 5.201 30 40 JKEB CC(C)N(C(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCCCC2)c1ccccc1 27028517 BZCDPEPPECIZKH-UHFFFAOYSA-N 457.425 5.917 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)c(C)c1 33301485 CUHGSRZFHGCPEB-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB C[C@H]1C[C@@H](C)CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C1 33324466 ZJKSDNPQSWCRDW-GASCZTMLSA-N 456.340 5.630 30 40 JKEB C=CCOc1ccccc1/C=C1/SC(=S)N(CCCCCCCCCCC(=O)O)C1=O 35039132 JRJLXPCPVDLMLL-DYTRJAOYSA-N 461.649 6.048 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN 97978932 NDMKRVHBPCRHBA-UHFFFAOYSA-N 493.949 12.448 30 40 JKEB in-vitro O=C(Nc1cccc(Br)c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 98001194 CJAIDPBQFPFGJA-MRVPVSSYSA-N 484.059 5.423 30 40 JKEB CC(C)C1=CC(=Nc2ccccc2N=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)C=C(C(C)C)C1=O 100999512 JDNFWBCAJJOBTG-UHFFFAOYSA-N 456.630 7.327 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=O)c1cc(O)c2ccccc2c1O 101902242 SLQNQCAJWLUQID-UHFFFAOYSA-N 455.683 8.242 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1Cl 102509331 ZVPMNAWUDSGDNM-MOBKVPTQSA-N 483.351 5.409 30 40 JKEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102513187 GOBQJVJYNWNIMG-IAMBOQNYSA-N 490.537 5.150 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)c1 102930013 KFRIPSJDSUEFPU-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB CC(C)(C)[C@@H]1CC[C@@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@H]2C1 105322484 OQKCDFWHWJHSTC-DPSYIEQPSA-N 482.624 6.928 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OCC 215275619 AJOFUJDYGVGJSH-ZVBGSRNCSA-N 473.934 5.269 30 40 JKEB Cc1ccc(C(=O)O/N=C2\c3ccccc3/C(=N/OC(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 253565908 IIHJKKDDHIUILE-DKHYXXOUSA-N 488.543 6.223 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccccc1Cl 408597358 YNUYLJNRSGTEMF-CCVNUDIWSA-N 455.341 6.393 30 40 JKEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)cc1 408791524 ZPEJBSAHTZXRKR-ZDZYTSRMSA-N 488.682 6.068 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\OCc4ccccc4)c3C)sc3c2CCCC3)cc1 408853184 ZISKMOUQORBQPW-MNBJERMJSA-N 497.664 7.146 30 40 JKEB O=C(O)c1ccc(COc2ccccc2/C=N\c2cccc(I)c2)cc1 408856608 KWBCOOGHGGBGHC-QRVIBDJDSA-N 457.267 5.319 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)ccc1O 408913414 QRVNXYHKSCYWHI-AJGXWLHTSA-N 458.583 5.946 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@@H]54)cc3)cc2)cc1 408945349 WGLWAHPEDPZISL-ZZOVREJESA-N 470.616 8.151 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1cccc(C)c1 408966711 QCFYBXPTHDBNAH-BUVRLJJBSA-N 493.028 6.826 30 40 JKEB CCCCCCCCNC(=S)Nc1ccc2nc3c4ncccc4c4cccnc4c3nc2c1 408974765 DRAWDTQJWSRBSV-UHFFFAOYSA-N 468.630 6.526 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCc1ccccc1Cl 409013330 ULFHWELKKNVLAQ-SITPEIFSSA-N 472.006 6.491 30 40 JKEB Cc1c(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1F 409083932 WRAFIQKBMTWXOG-YTWVQCSKSA-N 483.656 7.972 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Cl)ccc3OCc3ccccc3Cl)c2C#N)C1 409084015 WRQPQHINJGRFIN-DMKVLWIMSA-N 497.491 8.407 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccccc1 409090404 PIECRROXHOUHED-PDGQHHTCSA-N 474.321 5.106 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 409249109 MQSVHMRBHYRBMO-VXLYETTFSA-N 463.773 7.107 30 40 JKEB Cc1cccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1 409257850 QSUKIYRVHCFQMQ-UHFFFAOYSA-N 457.526 5.141 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(C)(C)C)c1 409312201 KBAIMSXAIZXZNM-INIZCTEOSA-N 470.411 5.980 30 40 JKEB CSc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409324098 RDFJHTROLVNZPX-UHFFFAOYSA-N 456.409 5.811 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1CC 409351566 WWOBXQSWLGIZBU-UHFFFAOYSA-N 466.607 5.043 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(OCC)cc1 1531289778 XTZJFFYVVPQZQV-WGOQTCKBSA-N 479.378 5.183 30 40 JKEB CCC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cccc32)[C@@H](C)CC12CCCCC2 1548338352 PQBIYGZGJRZQGP-NOVUIFNWSA-N 488.628 5.304 30 40 JKEB CC(C)(C)c1cc(C#Cc2cccc(C#Cc3cc(C=O)c(O)c(C(C)(C)C)c3)c2)cc(C=O)c1O 2048532769 OAJNEVOHPGKMBT-UHFFFAOYSA-N 478.588 6.117 30 40 JKEB COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N 853498 MEFSMILGGAFDLL-UHFFFAOYSA-N 465.578 6.335 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1OCc1ccccc1 998482 PNTOXXYTCJYURV-PMERELPUSA-N 496.607 6.437 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCCC1)C(=O)[C@@]2(NC(=O)CCC1CCCCC1)C(F)(F)F 2417468 WJPLRZACFVVSRI-AREMUKBSSA-N 496.614 5.972 30 40 JKEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2C1=O 2726680 JKXXVGNXEGWIBZ-GEGDGZKASA-N 466.533 6.527 30 40 JKEB biogenic O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)Nc1cccc(C(F)(F)F)c1 3668901 AIMBBGQKNRKDGD-KVSWJAHQSA-N 489.519 6.936 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1c1ccccc1C 8396129 JKWLDNRUMQCUOH-DADJGAKYSA-N 495.560 7.280 30 40 JKEB COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)cc(OC)c1OC 8917835 POXCDQNGAHXIEU-QRVIBDJDSA-N 488.536 5.845 30 40 JKEB biogenic Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1 9173278 NEDUCURKJHYMDL-HXUWFJFHSA-N 480.998 6.411 30 40 JKEB CCCCCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC 9968667 FICZBCKLMDDXPZ-WJOKGBTCSA-N 483.608 7.398 30 40 JKEB C=CCN(C(=O)c1oc2c(F)cccc2c1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 13109675 KVMYREPVWNSYDI-UHFFFAOYSA-N 470.547 5.240 30 40 JKEB CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccs1 13127322 VQNMHSMVRBJMQR-ZDUSSCGKSA-N 457.650 5.348 30 40 JKEB C=CCN(C(=O)Cn1c(COc2ccccc2)nc2ccccc21)c1nc2c(s1)CCCC2 13149822 QTQZGOWLLORMLO-UHFFFAOYSA-N 458.587 5.170 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567818 APUKVSNLXCRVMU-MRXNPFEDSA-N 453.510 5.015 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 13570616 ILYSRJBLCJGTFH-QHCPKHFHSA-N 486.549 5.799 30 40 JKEB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2C)c1 14081980 WSGNMVNALTXDEO-QGZVFWFLSA-N 479.675 5.606 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1 14408039 SQMJMESKVOHLCY-HRLVQISFSA-N 469.500 5.044 30 40 JKEB CC(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2c[nH]c3ccccc23)cc1 22708467 YBGBTFPTDMUZRI-DFXYEROKSA-N 472.592 7.057 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)S2)cc1 32124712 MEOWBFQEIBOGQU-HYARGMPZSA-N 477.567 5.955 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(F)cc3)c2c1 35165002 RRAAZSAUVHXEJH-AREMUKBSSA-N 484.527 5.445 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 35973763 MXVLQFLCMMMBMC-RKQHAZBESA-N 459.586 5.789 30 40 JKEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cn(CC(=O)[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc21 36377872 FHYUHJYICOJCMI-NESMGORTSA-N 495.728 6.210 30 40 JKEB CCCCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 44843307 HMQLCFKPWRUOFO-WUKNDPDISA-N 456.608 5.239 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@H]2c1ccc(OC(F)F)cc1 44858905 HEYJMGSGTJOZQF-QFIPXVFZSA-N 478.499 5.395 30 40 JKEB CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(NC(C)=O)cc1 50704705 XJEOYXUYTLSXLJ-UHFFFAOYSA-N 467.617 7.273 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OC)c1OCc1ccc(F)cc1 59105028 NUGZOHAIFUSQFX-ZXQIJLNISA-N 454.567 5.454 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1 100286356 WGCHSXIXAMUMLL-UHFFFAOYSA-N 474.601 8.034 30 40 JKEB COc1cc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)ccc1OCc1ccc(Cl)cc1 100312975 BDGDWGPVXDAKJG-OCSSWDANSA-N 485.008 7.955 30 40 JKEB Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1CCc1ccccn1 101566076 PXLJBPCMMZGZLH-KAZXFFEWSA-N 486.641 5.518 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 102368900 STPNJRSIZRAZIB-AYWGPLOBSA-N 497.378 5.798 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102857938 FWGWPZZCORAQPU-YDJIHCHBSA-N 478.551 5.001 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1 102876663 FAZNBSHXVYFSMG-IAMBOQNYSA-N 474.969 6.193 30 40 JKEB FC(F)(F)C(F)(F)CCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F 169795214 FKZKYPMSHUTNGU-UHFFFAOYSA-N 490.510 10.403 30 40 JKEB Cc1ccc(NC(=O)Nc2ccc(C)c(Oc3ccc(C#N)cc3)c2)cc1Oc1ccc(C#N)cc1 205169937 JDCSGVZYPMLYQO-UHFFFAOYSA-N 474.520 7.275 30 40 JKEB in-vitro C=C(C)[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)CC 263612835 YOXXESRXSQRNHU-JZJUSDNISA-N 452.723 8.292 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=C2\SC(=Nc3ccccc3)NC2=O)cc1 408530476 LYSTZDQKEOXTGA-HMAPJEAMSA-N 479.399 6.228 30 40 JKEB COc1ccc(Cl)cc1/N=C/c1c(Br)c(C)n(-c2ccc(Br)cc2)c1C 408844763 CZNYQACEWYNEDW-BHGWPJFGSA-N 496.630 7.032 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1ccccc1 408906678 JPUFBNNSEQJYGU-JYFSEILOSA-N 490.628 7.631 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccc(C)cc1 408913994 RYKZTYSIZLUPSC-BOMNGAKVSA-N 499.636 6.415 30 40 JKEB C1=C[C@@H]2c3ccccc3N[C@H](c3ccc(/N=C/c4ccc(OCc5ccccc5)cc4)cc3)[C@@H]2C1 408934574 BJBNFPBNFIHORN-VKKMBDQPSA-N 456.589 7.843 30 40 JKEB O=[N+]([O-])c1cc(-c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o2)c(Cl)cc1Cl 409030475 DLIJQASYABDJPO-ZRJGMHBZSA-N 468.112 5.876 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 409107718 SSTCIQBXTLWWIM-YSURURNPSA-N 496.148 6.084 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c1C 409199863 FGJICLNCWDJHDD-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409218253 ZRGUEGOAUZJRTQ-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409298336 ZBMMEQQXMLNNHP-UHFFFAOYSA-N 477.406 5.628 30 40 JKEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc4ccc(C)nc34)C[C@H]1C)C2=O 524731394 VUDOQGDRZWBLPP-SRGMZFCMSA-N 478.932 5.133 30 40 JKEB biogenic O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575243181 VPSXOGBQADSRDY-UHFFFAOYSA-N 460.136 6.375 30 40 JKEB COc1ccc(/C=N/c2ccc(Oc3ccc(/N=C/c4ccc(OC)c(O)c4)cc3)cc2)cc1O 671801 BGEFBXLLDHQJDB-YAGSLNJISA-N 468.509 6.409 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1 1060242 FWOUGKQFENGVEQ-HXUWFJFHSA-N 487.419 5.163 30 40 JKEB Cc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3cccc(C)c3)C[C@@H]2c2ccccc2)cc1 1623730 GJKZWIYHBBTBRY-AREMUKBSSA-N 479.584 5.339 30 40 JKEB N#CCCCSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F 3445618 NEFLREFMDCMGQN-UHFFFAOYSA-N 457.399 5.819 30 40 JKEB CN1CCN(c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1 4044904 OZPHOUWOQGNFCA-GDLZYMKVSA-N 496.611 5.809 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 6445664 PHWPZHFHTVPQBC-FQEVSTJZSA-N 452.825 5.170 30 40 JKEB CCc1c(C)sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c1C#N 6821860 PBCICOXDOPCJBK-UHFFFAOYSA-N 488.560 5.796 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)C1CCCCC1)c1ccccc1N2 9264367 CEWCHTYZVFNZSG-PPHZAIPVSA-N 456.542 6.354 30 40 JKEB O=C(COc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)OCc1ccccc1 9576620 POHFMFJYRUQHHS-UUYOSTAYSA-N 465.299 5.188 30 40 JKEB FC(F)(F)c1ccccc1N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12578644 VBHKBLIXPOYCMH-KCSSXMTESA-N 476.498 7.309 30 40 JKEB C#C[C@@H]1C[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C=CC2=C4C[C@@](C)(CO)CC[C@]4(C)CC[C@]23C)C(C)(C)[C@H]1O 12658458 ZZCNSZHRBUQFSV-DHMTZWFXSA-N 464.734 6.921 30 40 JKEB biogenic COc1ccc(OC)c(NC(=O)CSc2nc3c(c(-c4ccc(Cl)cc4)c2C#N)CCCC3)c1 12659660 UMYBBORBWMMJMM-UHFFFAOYSA-N 494.016 5.900 30 40 JKEB Cc1cc(C(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)c(C)n1Cc1ccccc1Cl 13038528 SYERUODAAFTTOZ-KSEXSDGBSA-N 459.011 5.021 30 40 JKEB C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 13334875 XADJANKGURNTIA-YEXRKOARSA-N 486.737 6.761 30 40 JKEB in-vitro CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567217 XRTMECWNIUCASO-IQGLISFBSA-N 457.505 5.122 30 40 JKEB CC/N=C1\S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)N1CC 15227067 PTDMPTJCWRROIJ-DSEZMCGYSA-N 470.392 5.212 30 40 JKEB CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)n2)cc1 16735624 AZIYGHJWUBFRAD-UHFFFAOYSA-N 491.922 6.422 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 16805771 LYMICHHYFRHBKV-SANMLTNESA-N 485.536 5.268 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccco1 25181900 BGVOLTVIJVSQDH-QHCPKHFHSA-N 456.558 5.289 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)c(Cl)c1 28615393 YDIZMAKAJPSYBS-KZKDCJJISA-N 492.497 7.466 30 40 JKEB COc1ccc(OC)c([C@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)N2CCCCC2)c1 35672070 ZGPCXEDVKYEJKQ-DEOSSOPVSA-N 490.604 5.398 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\c4cccc(C)c4)c3C)sc3c2CCCC3)cc1 59248815 UDAFJQJGGMNIMH-MNBJERMJSA-N 481.665 7.654 30 40 JKEB CCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/c2cccc(Cl)c2)c(O)c1 68603671 YKQRBXKXKPQLBD-XHLNEMQHSA-N 458.042 8.403 30 40 JKEB CCCCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1 97959803 CBFIIRXKVHEIAF-JNPOWPEBSA-N 467.635 5.599 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N/c1ccc(F)cc1 101226171 DEOKWHXNDJTPLQ-OVJLLXBISA-N 452.338 5.279 30 40 JKEB CCCCCn1/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919147 NIWVEEJHMYAZMK-MKCFTUBBSA-N 481.600 5.058 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 119202898 AAJXVQUPOZZQLH-CKIOUPPRSA-N 458.727 7.369 30 40 JKEB O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)[C@H](F)C(F)(F)F 169795697 CGMWOGOCUPQUEN-BYPYZUCNSA-N 472.144 5.534 30 40 JKEB Cc1ccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)cc1 253562028 CTNKENPDUPLHGE-ITJHCTFUSA-N 496.610 6.565 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C\c1ccccc1C(F)(F)F 253617050 LNPBGIMDMAMUHR-DOBUFUSRSA-N 458.568 6.804 30 40 JKEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3Cl)N(C)C(C)(C)C[C@H]4C)S2)c1C 260567494 LOQQGBQLXMRIRQ-MFLNWZAWSA-N 454.039 6.570 30 40 JKEB CCOC(=O)CN/N=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 408731469 KTIRDPDUFVUKIQ-MIXAMLLLSA-N 457.961 5.951 30 40 JKEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 408870852 XACVXGURSLMYLY-WQRHYEAKSA-N 462.752 5.351 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OC(C)C 408910820 LMENCKXZCVQKOF-FUQOYWQNSA-N 458.583 6.287 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1C1CCCCC1 408912528 NKFKZMAJCUDXDX-DUSMRRGCSA-N 474.601 7.585 30 40 JKEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)N1C 408928862 FLQNYDLMVNHLJJ-GWVBHJPQSA-N 451.773 5.213 30 40 JKEB COc1ccc2ccc(OC)c(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)c2c1 408960441 FTOYVSLAOXORKM-YBFXNURJSA-N 459.354 6.055 30 40 JKEB CCCCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(OC)cc2)N(CC)C1=O 409012473 KHLRRQJHKSGOIO-ZEHKLFRWSA-N 460.599 6.651 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(Sc2ccc(Cl)cc2)s1 409024510 ZUOYLOPXSDAMBY-BOPFTXTBSA-N 463.436 7.098 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC 409078718 JGKPAPPGMRGHJS-FXGPLFPQSA-N 484.621 6.105 30 40 JKEB Cc1cc(C)c2[nH]c(-c3ccccc3)c(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2c1 409085136 NTPHOJXXOCMGNJ-KXQRPDPNSA-N 465.666 8.287 30 40 JKEB C=CCOc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC 409101725 XMWKGSZOMUAROV-YSURURNPSA-N 491.251 5.115 30 40 JKEB CCOc1cc(C=Nn2c(-c3cccc(C)c3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409131315 IWACINBQEHRMCB-UHFFFAOYSA-N 493.519 5.465 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409209573 HCEPXCPGDVQXAX-YDZHTSKRSA-N 486.278 6.207 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409215980 HAJTUCUGEHRANR-ZMOGYAJESA-N 494.794 5.938 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)S/C1=N/c1ccc(OC)cc1 409230019 WLRORNOPLZFCCJ-VFHZPEHISA-N 459.615 6.343 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N/c1ccc(F)cc1 409240405 KLKXCFQLPRZCCG-IRJWPYGHSA-N 461.345 7.016 30 40 JKEB CC(C)(C)COc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409289759 OVMUXDLGWLGEIO-UHFFFAOYSA-N 470.411 5.764 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)cc1 409301770 DMQSWNDUFFUZNO-UHFFFAOYSA-N 476.374 5.744 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1 409318753 XXURUWALSZPADL-LLVKDONJSA-N 479.172 5.023 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\SC(=Nc2ccccc2)N(CCCc2ccccc2)C1=O 409374115 YIZLJYZEBCBLTG-HVYGQILJSA-N 499.655 6.971 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409403557 IJUNEZRTAHSBBG-MRXNPFEDSA-N 476.920 5.685 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1 718211 PNUSRDRSZUNQKB-XHCCPWGMSA-N 486.593 5.845 30 40 JKEB COc1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OCc1ccccc1 1776810 NRVFFMSEFDTMKK-LVMGUKCRSA-N 458.583 5.984 30 40 JKEB Cc1cc(C)cc(/N=C2\S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2c2cc(C)cc(C)c2)c1 2086943 OOJBKVSXZCQMSW-XTGJVPKCSA-N 491.012 7.111 30 40 JKEB COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c2ccccc2n1 2108512 IGAJWUIFDUDIPE-MRXNPFEDSA-N 453.567 6.221 30 40 JKEB CC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)c(/C(O)=N/c2cc(C)cc(C)c2)c1 3025128 UOHMSFZGGFRWBG-FQEVSTJZSA-N 454.567 5.378 30 40 JKEB O=C1/C(=N\OCc2c(Cl)cccc2Cl)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 3063863 OKSDMTIFOKWYTQ-ANYBSYGZSA-N 479.285 6.480 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 3073130 ZKOXJWRSXYZKRX-CCVNUDIWSA-N 454.740 7.770 30 40 JKEB Cc1ccc(/N=C/c2c(OC(=O)c3ccc(Br)cc3)ccc3ccccc23)c(C)c1 3088536 FJZVTJLKHPYHFN-LQKURTRISA-N 458.355 7.189 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1 3098412 ZVURHDQDSBVFJC-NDEPHWFRSA-N 485.624 6.355 30 40 JKEB COc1cc(/C=N/N=C(c2ccccc2)c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 3260960 VAHJAWDPNUHHRL-FDAWAROLSA-N 489.402 7.453 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=S)Nc3ccccc3C(F)(F)F)c2C)cc1 3290682 HPPLLKXRRVZVQI-CCVNUDIWSA-N 488.535 5.610 30 40 JKEB CC(=O)c1cccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)c1 4089368 MGRWKHBELDXIOH-GZCDXWOBSA-N 485.634 6.106 30 40 JKEB CCOc1ccc2nc(SCC(=O)Nc3nc4ccc(OCC)cc4s3)c(C#N)cc2c1 6134257 OMGITTTZRDNHBU-UHFFFAOYSA-N 464.572 5.244 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccccc1C#N 8396155 VKXLNHGGQUCVNS-OEAKJJBVSA-N 462.571 5.709 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 9082864 VZGZASPGSZZLLK-LJAQVGFWSA-N 473.661 6.866 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 9130365 GCPXTLBSNXVMGC-CPJSRVTESA-N 463.537 5.545 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9334528 CKLSGKCDRNJTOA-HSZRJFAPSA-N 488.540 5.925 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 9380047 LCAQJJDDMYJEKF-NRFANRHFSA-N 487.861 6.150 30 40 JKEB O=C1c2ccccc2C(=O)c2cc(/N=C/c3sc(N4CCOCC4)nc3-c3ccccc3)ccc21 9443355 OLQXPBXESXPEOG-STBIYBPSSA-N 479.561 5.173 30 40 JKEB CCn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 9602467 MLUDGNPTZAPTIK-UHFFFAOYSA-N 496.640 5.615 30 40 JKEB C=CCN(C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1)c1nc2c(s1)CCCC2 9711792 JIGKAMDIJNMYID-OUKQBFOZSA-N 482.606 5.535 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1cccc(Br)c1 10034832 CURFHSAVOKXEPS-UHFFFAOYSA-N 452.329 5.512 30 40 JKEB O=C(/C=C/c1ccc2ncccc2c1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 12576870 URTGPBKXZWWAPO-UKTHLTGXSA-N 481.349 6.402 30 40 JKEB O=C(/C=C/c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1)c1ccccc1 13475737 DFFOIIYWQHWJFI-QGOAFFKASA-N 472.500 5.636 30 40 JKEB CC[C@@H](C(=O)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1)c1ccccc1 14730345 POAXULJIJRGNEP-JOCHJYFZSA-N 489.023 5.549 30 40 JKEB CN(c1ccccc1)[C@]1(c2ccccc2)C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1ccccc1 15218285 OKDWFVITDKTROR-HKBQPEDESA-N 474.560 5.713 30 40 JKEB COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 19972810 MQXIUKWKGRQJLW-VWLOTQADSA-N 461.558 5.051 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccc(F)cc1)[C@H]2c1ccccc1 21721905 RABGAJIJFSSWLA-NDEPHWFRSA-N 469.560 6.081 30 40 JKEB C=CCN(C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1nc(C)c(C(=O)OCC)s1 22757896 NBRWTZHKXBSXLA-UHFFFAOYSA-N 497.527 5.108 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OCCCSCCCCCCCCCCCC 33354679 XIUGGFFWWYPSHI-UHFFFAOYSA-N 498.902 11.055 30 40 JKEB biogenic CCN(CC)[C@@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 35671594 QAVUOHKGQBHXSS-DEOSSOPVSA-N 481.040 6.571 30 40 JKEB C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 59142929 OFHKMSIZNZJZKM-UHFFFAOYSA-N 490.109 5.683 30 40 JKEB CCOC(=O)CC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366478 JKJGEDWLVPLFJQ-MNSTXKKPSA-N 498.660 5.392 30 40 JKEB CCCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 100821871 FBHLUEAQUVSQGP-UHFFFAOYSA-N 478.010 6.713 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 102567836 WFUSZOHJOSYQBW-YDJIHCHBSA-N 475.825 6.124 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102713896 YGSUUHOIPAJADG-NPJIAGGLSA-N 482.605 6.608 30 40 JKEB N#Cc1c(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 102912239 HZEMEAFFKBPSFH-XPWALMASSA-N 489.984 5.203 30 40 JKEB CCCCCCCCCCCCCCCCSC1=C(Cl)C(=O)C(OC)=C(OC)C1=O 104183960 KFMGGUHFXWQDKL-UHFFFAOYSA-N 459.092 7.308 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc(Br)cc1 408589041 CSGSFYGKKNXZNO-UVHMKAGCSA-N 485.765 6.112 30 40 JKEB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)O)o1 408633280 XLQZTQVDRDSIKU-ZDLGFXPLSA-N 486.347 5.063 30 40 JKEB CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccccc1C#N 408633602 KSOQWTSJYUCPGK-OYKKKHCWSA-N 471.538 5.630 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3cc(OC)ccc3OC)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408722988 PDCPNVFHMMVIQG-JVWAILMASA-N 473.554 6.716 30 40 JKEB CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1Cl 408812131 NUHGKWQUJHKTHF-KSEXSDGBSA-N 463.277 5.861 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 408897735 NYVNLHJKZKKWLX-UHFFFAOYSA-N 477.988 6.019 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408907180 AAFHSBUDVABGSF-MBTHVWNTSA-N 485.436 7.501 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)cc2)S/C1=N\c1ccc(C)cc1 408910205 GGPTVMDSHMILFD-HNEFAFEWSA-N 452.576 5.341 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N\c1ccc(C)cc1 408915740 ZSPPCUVHODMUNB-GLFPGZLVSA-N 480.590 5.142 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2O)S/C1=N/c1ccccc1 408930361 WBLHDEYHTQRITE-RVIYGNEXSA-N 481.799 5.449 30 40 JKEB Fc1ccccc1COc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1 408930668 AKNJFCHMTHYCJG-JVWAILMASA-N 469.354 5.754 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(Sc2ccccn2)o1 408993883 XTZMGPQDSNBHDM-PTNGSMBKSA-N 458.362 5.480 30 40 JKEB CN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC1=Nc1ccc(N(C)C)cc1 409014036 DNTTWWDXASDGAK-VASVRFFCSA-N 486.087 6.853 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)ccc1OC(C)C 409056246 GCHDPRPWCJXHAZ-MDIFQPDJSA-N 454.548 5.195 30 40 JKEB CCOc1cc(/C=N/Nc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 409184862 YNHBGTSOIURPDS-LGJNPRDNSA-N 494.216 7.180 30 40 JKEB Cc1cccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)c1 409256180 KCYATIPXAVUAND-UHFFFAOYSA-N 470.569 5.056 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1 409280681 JREQTWCAYDVOJK-UHFFFAOYSA-N 458.993 6.387 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(C)(C)C 409281937 FNNIFJURCMPFIX-UHFFFAOYSA-N 482.024 6.413 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2F)c1C 409301369 FEMXMVAKAFOSLR-HNNXBMFYSA-N 495.396 6.101 30 40 JKEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1 409366961 YJXWMVVKEWVZOV-UHFFFAOYSA-N 498.970 5.624 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O 1531270192 YWNVVIGHUWYTKX-AFUMVMLFSA-N 474.786 5.602 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC#N)ccc2ccccc12 1531325542 TUQHFXADMKBFST-LQKURTRISA-N 489.373 5.439 30 40 JKEB CCCCCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 2322083 WPGZEJYXHPUSNE-UHFFFAOYSA-N 492.426 6.361 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccc(C)c1 2444678 HCQUXJXPYJKIHZ-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB CCc1c(C)sc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)c1C#N 2733661 XQUICLOESVWWMU-UHFFFAOYSA-N 457.555 5.975 30 40 JKEB COc1cccc(/C=N/c2ccc(-c3ccc(/N=C/c4cccc(OC)c4O)cc3)cc2)c1O 3146909 JHABQFMZYQCUTJ-YAGSLNJISA-N 452.510 6.283 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc2c1CCCC2 3247930 HKUWICMPVFRFCY-UHFFFAOYSA-N 475.599 5.129 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1cccc(Cl)c1 6474315 UTNCUOCABQBMHB-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB O=C(C1=C(O)/C(=N\c2ccc(Br)cn2)O[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 8385425 AEPMOLBNFYIQFB-PCOHFRABSA-N 498.264 5.388 30 40 JKEB Cc1cc(-c2ccsc2)c(C#N)c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n1 8450996 LNDQEDFUTAAFCF-DUXBZUBYSA-N 451.661 5.803 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)cc1 8836589 TXCOHVSLNPLFOX-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8920689 LDYMKOREURJQJX-OAQYLSRUSA-N 462.477 5.666 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCCCCCC)cc2)cc1 9070088 MHFKGPWHPZSKMN-SMCANUKXSA-N 482.624 7.453 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccccc1 9236297 AROZFEDTDPEDSO-DBSKITMISA-N 465.372 6.499 30 40 JKEB COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(C)cc3)nnc2-c2ccccc2)cc1 9631717 PRXZTQPDBAZQIR-UHFFFAOYSA-N 483.597 5.290 30 40 JKEB C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 9669440 VUAMGSLDAYUPQD-LJQANCHMSA-N 459.402 5.550 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 9846979 YPYRLYHPYOYZSF-UDWIEESQSA-N 472.299 6.270 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2nccs2)ccc1Cl 13017827 JCAGAMXIBUYBER-UHFFFAOYSA-N 468.387 5.084 30 40 JKEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1Br 16681481 KYAKLSUSPZVNJT-UHFFFAOYSA-N 456.380 5.447 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(Cl)cc3)s2)ccc1O 16751497 UGCNFRCJGZGYBS-JFLMPSFJSA-N 492.988 6.266 30 40 JKEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 17759053 YGQRGKKZBBIZSK-UHFFFAOYSA-N 466.657 5.288 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(O)c1 25181926 BFAZHOCWWAWXEJ-RUZDIDTESA-N 482.596 5.402 30 40 JKEB COc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)ccc1OCc1cccc(C(=O)O)c1 59248901 AZDCNMTWBKDIPN-RDRPBHBLSA-N 452.510 6.467 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3c(O)ccc4ccccc34)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 59463802 UPMQIAVGWZEOHO-MUFRIFMGSA-N 479.561 7.612 30 40 JKEB C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)\c1ccccc1OCc1ccccc1 59514540 PKKDJKBNMUIWSR-ZTKZIYFRSA-N 479.588 5.631 30 40 JKEB CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 95346029 GCGPCCBFTOUOSH-QVCLBHBZSA-N 468.770 7.802 30 40 JKEB CCCCCCCCCNC(=O)c1c(O)[nH]c2c(Br)cc(Br)cc2c1=O 97956682 ABXYYKSIDVSDKY-UHFFFAOYSA-N 488.220 5.239 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 106687793 HORQSDQXRDYMLC-CFRMEGHHSA-N 490.968 6.036 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5-c5ccccc5)C(=O)[C@]4(C)CC[C@H]32)C1 253536401 PGGFCLMQRKOKDA-UVXCFDGCSA-N 484.640 6.329 30 40 JKEB Cc1ccc(/N=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)cc1C 408807218 CLEFWSZPWMGTAI-STBIYBPSSA-N 493.028 6.692 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)c(Cl)c1 408895319 GUIDXKMXPHAPNZ-UHFFFAOYSA-N 490.043 6.892 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccccc1Cl 408929928 PTHFLTNRBFYZFO-AUNKUFDMSA-N 495.826 5.612 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1Br 408935996 FKKKGSVYYWWKED-QNAAZPGRSA-N 483.409 7.038 30 40 JKEB C#CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cc(C)ccc1C)CCCCCC2 408971903 LQVGBGABEURNRZ-NDZAJKAJSA-N 470.638 7.039 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OCC)c2)C1=O 409048114 RPDBEQRRHZZVIL-XDHOZWIPSA-N 490.350 5.235 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OC)c1OCc1cccc2ccccc12 409109917 NXMMZMGGEKNGDX-UHFFFAOYSA-N 453.582 7.167 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1Br 409116290 LNNLDCKWWKVXMY-YVLHZVERSA-N 491.223 6.320 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccccc1F 409159697 WIFKZEVVDHZFGG-AFUMVMLFSA-N 488.540 5.912 30 40 JKEB Clc1ccccc1COc1c(Br)cc(/C=N/c2ccccc2)cc1Br 409216482 LRWGONYNCJEMSM-WYMPLXKRSA-N 479.599 7.195 30 40 JKEB CC(=O)n1c(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409284501 RLLNJVHJAKYOQP-UHFFFAOYSA-N 488.469 5.888 30 40 JKEB CCc1ccccc1-n1c(C)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c1C 409294170 AAGTWNOBHCVLTB-UHFFFAOYSA-N 477.406 5.574 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 409323045 MRUOETYQHMPJPO-UHFFFAOYSA-N 484.781 6.297 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1 409365105 YTEGFMCAAUVPLN-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@H](C)c1ccccc1 409365522 XUPUHPFXCFBNAF-HXUWFJFHSA-N 472.614 5.474 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N\c3ccc(I)cc3)c2)cc1C 409385801 KPUDHWLAJTVLLW-QFEZKATASA-N 484.337 5.676 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)[C@H](C)CC)C2=O)cc1OC 585680399 YIQKWHZBHCVCQF-WFZNUIDISA-N 493.691 6.135 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 1531326560 OGXRIZSRHJRGAV-MZJWZYIUSA-N 498.808 6.606 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1cccc(F)c1 797787 QZDPXUNPXYFNBO-XMMPIXPASA-N 455.485 5.146 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1 1409624 FMHIQCIVOOZAKF-DNOBIOAJSA-N 458.583 6.067 30 40 JKEB CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1NN=C(C#N)C#N 1739346 GVDUPXZJEOAAJP-UHFFFAOYSA-N 451.511 5.622 30 40 JKEB COc1cc(Cl)cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)c1O 2082354 IUEHLRSOUNXVQW-AVXIRIOFSA-N 464.974 6.480 30 40 JKEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21 2322626 KNMYEPDERWVHHX-BVXNIFABSA-N 498.966 5.282 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc(F)cc3Cl)ccc2C1=O 2403083 VWXSPIGUBSEXHY-OPVMPGTRSA-N 470.880 5.700 30 40 JKEB Cc1cc(I)c(O)c(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2)c1 3050818 GXYUWEQLTGCTNY-WYMPLXKRSA-N 468.294 6.172 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 3094384 KTFUTNRIEKKMLR-HSZRJFAPSA-N 471.594 5.050 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 3271710 GXZOHOXMMLEQDU-UHFFFAOYSA-N 487.423 5.099 30 40 JKEB Cc1nc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(Cl)cc1Cl 3294423 ZYKSEPAKVCFLHP-UHFFFAOYSA-N 472.353 5.515 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)S2)cc1 8408051 CHENWSUTQFKKPG-ZVHZXABRSA-N 471.538 5.046 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1 8818461 GKWYCEUATGMYKG-FJEPWZHXSA-N 459.513 5.091 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9007685 ZSFSQQILMUHQFX-ZCYQVOJMSA-N 461.359 6.256 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 9492070 YJAPIZZQDIFRHI-CSKARUKUSA-N 461.470 5.335 30 40 JKEB COc1cc(OC)c(/C=C2/S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1Br 12354229 CJRHXHCEFURVKM-ULUMZXDSSA-N 461.381 5.317 30 40 JKEB C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)c1nc(-c2ccccc2)cs1 12632609 YKUWBGLQMDNEFZ-UHFFFAOYSA-N 495.670 5.596 30 40 JKEB COc1cc(OC)cc(-c2cc(/C=C/c3ccccc3C(F)(F)F)c(C#N)c3nc4ccccc4n23)c1 14361419 SGAREAGJJNHZHU-VAWYXSNFSA-N 499.492 7.233 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1Br 14408838 IZGXKMHSJRBVFI-SSDVNMTOSA-N 472.299 5.427 30 40 JKEB C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nn(CC(=O)Nc2c(C)cccc2C)c1=S 16769650 XOGSNKGPKAHCOK-UHFFFAOYSA-N 476.433 5.775 30 40 JKEB CC(C)(C)c1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(C(C)(C)C)c1O 17885753 LSFXUWHTXBEZAF-MNBJERMJSA-N 494.745 7.741 30 40 JKEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3cccc(Cl)c3C)S2(=O)=O)c1 20132765 LMUDRFXDNZZHHE-OEAKJJBVSA-N 452.963 5.443 30 40 JKEB COc1ccc(CN/N=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1OC 20196637 GSAUNAQGKRPRMC-FJEPWZHXSA-N 482.411 6.446 30 40 JKEB CC(=O)C1=C(c2ccc3c(c2)CCCC3)N(C(C)=O)n2c(nnc2-c2ccc(Cl)cc2)S1 27300106 ZFPGSPGJNBXVSB-UHFFFAOYSA-N 464.978 5.025 30 40 JKEB CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3ccc(C)cc3)N3CCOCC3)o2)CC1 27793510 CXVNQSNMYDMYCS-LQOCYXTFSA-N 450.627 5.804 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccccc3F)c2c1 35164302 HFKFQDRKLWPASS-HHHXNRCGSA-N 484.527 5.066 30 40 JKEB C=CCN(C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1nc(-c2ccccc2)cs1 36748071 VJDVLPPVELKDNA-UHFFFAOYSA-N 485.569 5.365 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 59193642 LZUSYPKCVJRRFU-CVKSISIWSA-N 488.525 5.782 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(C)c4)NC3=O)c2C)cc1 59427422 YXRPMVKIZZCZMX-HAHDFKILSA-N 459.571 5.471 30 40 JKEB O=C1/C(=N/c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc2N1CCc1ccccc1 59461527 ICGJFQPTJQHZCE-KDJFERLWSA-N 481.393 6.826 30 40 JKEB FC(F)(F)c1cc(/N=C\C=C\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 100388033 YRUIBEKLLDGFKP-PKMICXTGSA-N 494.279 8.090 30 40 JKEB FC(F)(F)c1cc(/N=C/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 100388043 YRUIBEKLLDGFKP-POCOLJSESA-N 494.279 8.090 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(CC)cc3)cc12 100821789 LUYVJDKMQCLFMW-UHFFFAOYSA-N 457.592 6.232 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(C)c(C(=O)O)c3)C2=O)cc1 101014870 OODWZCJAUWONNO-XQNSMLJCSA-N 483.655 6.838 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102483787 LYASMHBMVBBCCT-JBCNATCCSA-N 460.942 5.884 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102536436 MKDPWYSTPVQHJI-BUANBSPESA-N 470.550 5.548 30 40 JKEB Cc1c(-c2ccc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)cccc1[N+](=O)[O-] 108393839 ITJCFQCKDVGLIR-LQKURTRISA-N 491.613 6.917 30 40 JKEB CCCCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl 408539892 KHQXEXZTDJUHMJ-UHFFFAOYSA-N 490.471 7.434 30 40 JKEB C=CCn1c(C)c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c2ccccc21 408633934 NTNCZNWNNHHAAF-MOSHPQCFSA-N 451.935 6.057 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 408734608 ZPPQARLBUPVUBX-YCIYHOANSA-N 481.857 5.109 30 40 JKEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408736943 KBWULMZQBUNLGU-SCRDLHCBSA-N 451.866 5.193 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)S2)cc1C 408751614 ALKLMZIXYJPSCG-MFKUBSTISA-N 480.593 5.788 30 40 JKEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC 408821213 DTXBKKKYKDXOLM-SFQUDFHCSA-N 493.322 5.106 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccc(C)cc3)o2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408827042 MAYVRMHIXFWMLZ-STBIYBPSSA-N 493.028 6.692 30 40 JKEB COc1cccc2c(/C=N/c3ccc(I)cc3)c(-c3ccccc3)[nH]c12 408837407 DXRHUVGUBRCDLO-ZVHZXABRSA-N 452.295 6.199 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1OC 408911555 KCAFRJJEEGHKMK-AJGXWLHTSA-N 464.631 6.729 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCCC)C2=O)c2ccccc12 408915095 WZAZLRVCYDRXJG-GFYHBDFCSA-N 472.654 7.731 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3c(C)n(Cc4ccccc4F)c4ccccc34)S2)cc1 408963581 CJSVNEXGGFWILM-MFKUBSTISA-N 471.557 6.037 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 409050764 ZLINLTQCNBLQRA-LICLKQGHSA-N 480.742 5.490 30 40 JKEB CC(C)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc1 409087676 ZERQESRWUHNZOR-MYNWXPLZSA-N 493.116 8.679 30 40 JKEB CC1(C)OC(=O)C([C@@H](c2ccccc2OCc2ccccc2C#N)c2c[nH]c3ccccc23)C(=O)O1 409114165 JFPKNIZUCAMYLJ-VWLOTQADSA-N 480.520 5.203 30 40 JKEB CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C#N)c1-c1ccccc1 409122240 ZIVDFNXXFYWUHM-UHFFFAOYSA-N 475.353 5.788 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 409134693 XDVRYYRMOMIGTI-NHFJDJAPSA-N 499.632 6.672 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2Cl)cc1 409212702 PQMXPJQAQSTGGW-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB CCOC(=O)c1c(/N=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)sc2c1CCCC2 409216563 JJCZGXAGGOMBKC-KCSSXMTESA-N 492.644 7.710 30 40 JKEB COc1ccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)cc1 409216671 NRDLQTUVBPOREL-WKULSOCRSA-N 466.415 7.318 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(-c2cccc(F)c2)o1 409291699 BNGVSJDLHHJOEO-UHFFFAOYSA-N 483.886 6.744 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(C#N)cc1 409301097 ZLXVZJOCTUPDPP-UHFFFAOYSA-N 483.531 5.971 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409303850 KCHWZSCNWDKWCD-UHFFFAOYSA-N 488.341 5.853 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409348165 NZIOFTMMAKJOPR-UHFFFAOYSA-N 472.998 5.053 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2cccc(SC)c2)C1=O 409352057 VWUPZACGTWZYKO-WOJGMQOQSA-N 478.458 6.142 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409353933 UXDMJYSEQPKXGT-UHFFFAOYSA-N 493.032 6.197 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 1531340508 FIJPCHXDTVFJHU-XHCMJAMOSA-N 495.333 5.723 30 40 JKEB C=CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccc(F)cc1 1454337 YCNHYNYYLJPUKI-UHFFFAOYSA-N 468.941 5.359 30 40 JKEB Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/C=C/c1ccccc1 2322682 LIWNHFXUAIQDHK-NVXXTVOZSA-N 454.367 7.425 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nnc1-c1ccc(C(C)(C)C)cc1 2636139 QWYMMEWPZHOEHG-UHFFFAOYSA-N 488.657 6.463 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(N(CC)CC)cc3OCC)C(=O)N2C)cc1 8438929 DEQJALPXGUUJSJ-MAELQIJGSA-N 481.618 5.342 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(Cl)c1 8590167 OGBSESZSYJOJHG-UHFFFAOYSA-N 453.898 6.085 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccccc2F)cc1 8753362 QHUNUSHHAVPZPI-DWXRJYCRSA-N 494.488 6.597 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 8779296 OZRVMHIZORIBOV-IBGZPJMESA-N 496.610 5.596 30 40 JKEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3cc(C(=O)c4ccccc4)ccc3N2C(C)=O)cc1OC 8916610 LQLYQZOLCGRQDM-GDLZYMKVSA-N 496.563 5.462 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1Cl 9283339 RNVYYSNMOXGUJB-UHFFFAOYSA-N 451.964 5.252 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c1 9373897 NXCMJPMEQWCTLR-QHCPKHFHSA-N 463.917 5.449 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 9461705 HTMBXUWNZSDXSR-VWLOTQADSA-N 472.541 5.046 30 40 JKEB C=CCn1c(SCC(=O)N(C)Cc2cccc(F)c2)nc2scc(-c3ccccc3)c2c1=O 11297187 NVWXURYFJWINQW-UHFFFAOYSA-N 479.602 5.201 30 40 JKEB Clc1ccc(Cn2cc(/C=N/Nc3nnc4c(n3)[nH]c3ccccc34)c3ccccc32)c(Cl)c1 13591724 ZCJGPHGHCMKAQY-KVSWJAHQSA-N 486.366 6.262 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c([nH]n(-c3ccccc3)c1=O)N2 14608276 LJYVLXKJJULRCW-NTKDMRAZSA-N 478.508 5.032 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc(SCc3ccccc3F)nc1N2 17177768 VVGVWXWDXHJPKQ-LJQANCHMSA-N 478.505 5.086 30 40 JKEB Cc1cc(C)cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1 20345342 IDQKPQQYXWTSHI-MUUNZHRXSA-N 469.585 6.152 30 40 JKEB COc1ccc(C(=O)C2=CN(c3ccc(C(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984369 ZUNBISAQLIAQLS-UHFFFAOYSA-N 451.519 5.607 30 40 JKEB C=C(C)[C@H](CC=C(C)C)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O 33832189 CDNAGJNJVFLMRS-BCHFMIIMSA-N 492.612 6.815 30 40 JKEB biogenic,in-vitro N#Cc1c(Nc2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)sc2c1CCCC2 57058938 ZCHMCIYCMCIZTA-UHFFFAOYSA-N 480.641 5.508 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1 59102849 DFSAHJZJBYESJB-HHHXNRCGSA-N 493.644 6.900 30 40 JKEB CCCCCCCCCCCCNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12 97944987 QNBFXLKASNGYMA-UHFFFAOYSA-N 460.662 7.951 30 40 JKEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O 101462153 RPFTYIAJQPWPNJ-LJQANCHMSA-N 465.642 5.052 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102509049 QAYZEYAIHGWCBP-HOGKFDNTSA-N 488.565 5.822 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 102929057 HBYFLEHSMJXVTC-WOOAAIBNSA-N 450.516 5.432 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102933170 BBEYTQMGOHPWPO-JBCNATCCSA-N 471.494 5.139 30 40 JKEB CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)O)n[nH]1 408631613 KSWIPGPJLORNKV-ODLFYWEKSA-N 499.390 5.188 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)SC1=S 408818055 XRTQSOUMOCASCQ-LHLOQNFPSA-N 478.642 7.199 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(Br)c1O 408867974 MRMCSPWHCZMZJL-PXNMLYILSA-N 483.771 5.107 30 40 JKEB Cc1cccc(Cn2c(C)c(/C=C3/S/C(=N\c4ccccc4)N(C(C)C)C3=O)c3ccccc32)c1 408910245 JBYNISCXTYENKU-XKKKLVHJSA-N 479.649 7.319 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)S/C1=N\c1ccc(C)cc1 408911583 KFKVSQZRLOHDEP-POBNXCQLSA-N 475.570 6.874 30 40 JKEB COc1cc(Cl)c(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1OC 408913344 SXWHLQYVLIHCMU-DOGKOTLKSA-N 479.001 6.204 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccc(F)cc1 408965700 LOOSJUNFCRFZGN-OEAKJJBVSA-N 496.991 6.657 30 40 JKEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1ccc(Cl)c(Cl)c1 408981969 WWTRYIFDDFIMCD-UHFFFAOYSA-N 476.363 6.764 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccc(C)cc3)nn2-c2ccccc2)ccc1OC(=O)c1ccccc1 409025447 VCUMVXNJXJIASH-RUMWWMSVSA-N 487.559 6.826 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)C1=O 409068745 BTROJZDRJVYROK-VULFUBBASA-N 472.654 6.784 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1OC 409085172 YWZJXGNGCSYPQA-FUQOYWQNSA-N 458.583 5.767 30 40 JKEB C=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1OCc1ccc(Br)cc1 409119295 VYICRACUYAZMLJ-UHFFFAOYSA-N 480.446 7.330 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409211409 JAMZJYTZEDYVIT-DHRITJCHSA-N 469.335 6.312 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)cc1 409212912 RTNAWXBDWPRGTK-JVWAILMASA-N 452.938 5.906 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N/c1ccc(OC)cc1 409230741 FYEGGLCFUKKJCA-ZBNITPKASA-N 462.527 5.366 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1Cc1ccccc1 409277534 AWKJWNFOLASEMT-UHFFFAOYSA-N 491.433 5.805 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)CC 409314186 FCNYQIJRTCNXRZ-JKSUJKDBSA-N 486.410 5.741 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)O)o1 409321779 JKZLNSZJGHUTAG-AWEZNQCLSA-N 494.345 5.513 30 40 JKEB CC[C@H](C)Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409325902 COMQFILREUHNST-KRWDZBQOSA-N 482.422 6.266 30 40 JKEB Cc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409334606 HQLLAPNTQZOBID-RJRKPRTPSA-N 464.641 5.780 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409359153 NEQMKQXQMZFWMC-HSZRJFAPSA-N 491.661 5.247 30 40 JKEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(Br)c1OCc1cccc2ccccc12 409368519 ABEJJDGIMBMVRJ-OEAKJJBVSA-N 499.404 7.402 30 40 JKEB CC[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409405319 TYOPQTZDTZJNQW-QGZVFWFLSA-N 476.374 5.886 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C(C)C)O[C@H]1c1cc(OC)ccc1OCC(=O)O 2037879171 BXYVSABPJMHRJB-KPOMPZIKSA-N 458.982 6.274 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1O 2055560 JAOCGTRYFSZTTJ-RWPZCVJISA-N 473.326 6.713 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2)cc1 2151559 JMIRXXXMDIHQKE-VWLOTQADSA-N 468.984 6.313 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc(Cl)cc3Cl)ccc2C1=O 2423515 CSULOHOOJMQVSF-OPVMPGTRSA-N 487.335 6.214 30 40 JKEB Cc1cc(C(=O)/C(=C(/S)NCc2ccccc2)[n+]2ccccc2)c(C)n1CCc1ccc(F)cc1 3303328 NNFKUWVNMQVUPX-UHFFFAOYSA-O 486.636 5.503 30 40 JKEB CC1=CC(=O)[C@@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@@H](C)[C@H]1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 4266921 OIEKVVDJPPURMU-ONELGEAISA-N 488.709 6.392 30 40 JKEB COc1ccc(-c2oc(NC(=O)c3cccc4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 6304139 NIDIRQARVDOBLM-UHFFFAOYSA-N 474.516 6.908 30 40 JKEB COc1cc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)ccc1OCC(=O)Nc1ccccc1 6906906 ZCIYQWOHSSUMGF-IPPBACCNSA-N 487.585 5.042 30 40 JKEB CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccc(OC)cc4)ccc3C#N)sc2c1 8706725 PRVBAHPUVYGBBP-UHFFFAOYSA-N 476.583 5.368 30 40 JKEB O=C(C[C@H]1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1 8771363 HEEQLAMVHUVTNC-IHMZUKPYSA-N 474.630 5.372 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8816850 DWKVHFBKISEDDQ-DEOSSOPVSA-N 486.593 6.721 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(CC)CC)cc3)C2)[C@H]1c1ccccc1 8837317 JRFBRYRZBPZUKH-NRUKRWIHSA-N 493.651 6.843 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1Cl 8893531 UTPKHRYQUPMPCE-IBGZPJMESA-N 454.935 5.205 30 40 JKEB COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/c3ccc(C)cc3)C(C)(C)Nc3ccc(C)cc32)S1 8934393 LEFVNFMJTNVIST-QYQHSDTDSA-N 494.638 5.986 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O 9192232 UFWRDMAITMBATG-PKAZHMFMSA-N 478.500 6.206 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9243577 OBODMTMBMNSHJP-FLQJWANXSA-N 470.481 5.176 30 40 JKEB COc1ccccc1[C@H]1C2=C(C[C@@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)C1CCCCC1 9264319 VSUMGPHSHSDCAS-DFXYEROKSA-N 496.607 6.769 30 40 JKEB CC(C)(C)c1cc(/C=N/Nc2ccc3ccccc3n2)c(O)c(/C=N/Nc2ccc3ccccc3n2)c1 9426231 KKISYFASUYSQQX-QCPYDNSOSA-N 488.595 6.678 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)ccc2OCCOc2ccc(Br)cc2)cc1 9660269 BBLYPBPFKYHWJC-ZVHZXABRSA-N 490.741 5.915 30 40 JKEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c1 12555151 AAYVOXQBHNQDIC-UHFFFAOYSA-N 479.602 5.586 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1OC 13568660 RVFWRDNCDSWGBC-WRHNGFHOSA-N 456.542 5.692 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc(-c3ccccc3)c(C)c2c1=O 14066894 HJKOIWAQMXVLOR-UHFFFAOYSA-N 465.575 5.489 30 40 JKEB CCCCCSc1nc2ccc(N/C=C3/C(=O)c4cc(Cl)ccc4O[C@H]3OCC)cc2s1 16638644 DZNZQPUEZDDWMN-INTAXFPDSA-N 489.062 7.166 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1 17208196 YBWPJPBARNSWJC-UHFFFAOYSA-O 470.405 5.458 30 40 JKEB C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1cccc(OCc2ccccc2)c1 19682287 PLYPCLDRALUXOL-WEMUVCOSSA-N 459.593 5.987 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2F)cc1 19830883 IALJCBWTJKHTMS-PPHZAIPVSA-N 475.560 5.682 30 40 JKEB C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CN(Cc1ccccc1)CC4 19947584 GKARKFNMWDPYHG-UHFFFAOYSA-N 499.665 5.321 30 40 JKEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 26456474 YFMPAMMGAVXWSJ-BXKMTCNYSA-N 459.933 5.328 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S 26967903 KFTMRBFICZAWAI-SILSCELHSA-N 468.427 5.570 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3cccc(Br)c3)nc2-c2ccc(Cl)cc2)cc1 59463721 URVILOVYZDGOLT-DHRITJCHSA-N 498.789 7.552 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2c1CCCC2 100477385 UYMNFQSTZKPLPV-DICXZTSXSA-N 475.526 6.069 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1 101502790 KBAODNWCXLTRIT-MOBKVPTQSA-N 464.880 5.064 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102511705 OBROSMIJFOHDKL-ZHHPLPSFSA-N 488.540 5.769 30 40 JKEB Brc1ccc(/N=N\C(=N/Nc2ccccc2)c2ccc(/C=N/Nc3ccccc3)cc2)cc1 104079481 AUADFXAHIJUUST-ZWEZHRGVSA-N 497.400 7.453 30 40 JKEB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)cc1 110703889 IFUVHZDJNICCMJ-JCMHNJIXSA-N 462.531 5.593 30 40 JKEB CCCCCCCCCC[Si](CCCCCCCCCC)CCCCCCCCCC 196172229 YFVSVDNDQPDZBU-UHFFFAOYSA-N 451.920 11.903 30 40 JKEB CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Cl 408535408 YPCVZKLVDWEKFK-PJRYGUNSSA-N 497.447 7.818 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cc(Br)ccc1O 408599837 MCPKSXDLAQZUAE-UHFFFAOYSA-N 487.423 5.453 30 40 JKEB O=C(/C=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccccc1 408622383 PBISSRRDKLYBFD-VAWYXSNFSA-N 472.176 6.687 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(OCC)c3)c2-c2ccccc2)cc1 408744559 YNBXYNSKSVAURA-JGRMKTMXSA-N 486.615 8.359 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)ccc1OCc1ccccc1 408749976 VSCOVUMHRFQMDU-OEAKJJBVSA-N 464.974 6.209 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC#N 408813147 PRPSVYYYYGWYOX-AQTBWJFISA-N 455.333 5.321 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)ccc1OCC(C)C 408908598 APAIMBJVSCMQKF-UNWUDXKTSA-N 466.647 6.831 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408931804 QNMVFIWBLSBTJK-VUTHCHCSSA-N 487.556 5.498 30 40 JKEB Cc1ccc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C(=O)N2C)cc1C 408960460 LXDVRUILQNLJBL-NLIPKUAKSA-N 472.566 5.814 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc(Sc2nc3ccccc3s2)o1 408989069 GUDMAKRJMABYSM-BOPFTXTBSA-N 453.545 6.071 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)SC1=Nc1ccc(OC)cc1 409010089 DGPFHBSTQSGDLV-DRIWLZCMSA-N 451.979 6.072 30 40 JKEB Cc1sc(-n2c(C)cc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2C)c(C#N)c1C 409070767 NEBCJDNHTYQODC-DZELJBCFSA-N 474.699 7.479 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc([N+](=O)[O-])o3)c2C(=O)Nc2ccccc2)C1 409076552 BKTBHNQQDNOYMA-MLGZCZAZSA-N 451.548 6.403 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(F)cc1 409101887 ZJOOPUCZCYVMEG-BRJLIKDPSA-N 489.301 5.315 30 40 JKEB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)c1 409118027 ORMOOHRPZUCQDP-FZFZTRJPSA-N 479.561 5.980 30 40 JKEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409119647 TYHPMFDMQVYNTP-UHFFFAOYSA-N 472.412 7.320 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=C2/S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)o1 409168115 KGBWEDNGERSXCM-BQYHVMRESA-N 494.572 6.492 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(/C=N\c2ccc(Oc3ccccc3)cc2)c1 409211059 KHIKENVVPJDIRG-LQNQUEJISA-N 478.426 7.949 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccc(C)cc2)C2=C1CCCC2=O 409224969 ONRNFIJVSGWLAX-UHFFFAOYSA-N 484.596 5.446 30 40 JKEB CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409281705 LMDYHSGVGQREMX-UHFFFAOYSA-N 482.418 5.271 30 40 JKEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)C 409302947 FYZWTPIGJPOBFA-UHFFFAOYSA-N 498.421 5.689 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccn2)c1C 409331022 DFISGEBNBNBEOL-UHFFFAOYSA-N 478.394 5.105 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1C 409333135 IWEULVOCZNGUCO-UHFFFAOYSA-N 467.411 5.292 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc2ccccc2c1 409359923 OHHXVLDWYBGVMD-UHFFFAOYSA-N 474.586 5.244 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409362480 VBNNRLBJLRVRGR-FABQOPTDSA-N 490.990 9.075 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1c(OCc2ccccc2F)ccc2ccccc12 409401729 FGHDAGBTENVTFO-UHFFFAOYSA-N 499.545 6.817 30 40 JKEB Cc1ccc(-c2ccc(/C=N\n3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1Cl 1531217847 YXVXDWUXEFUQQA-WKIKZPBSSA-N 498.808 6.561 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(C)cc1 1531382572 QFNPDBIAVIPEFF-ZCTHSVRISA-N 475.548 5.842 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2scc(-c3ccc(C)o3)c2c1=O 719602 JIDVVIFFMWZNIW-UHFFFAOYSA-N 465.600 5.560 30 40 JKEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 1321705 MZBVEIDYCNWRKM-ZOHSASEBSA-N 477.645 6.436 30 40 JKEB biogenic COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 1858971 ZDTPTJXMIZYMDA-LHRNQBEKSA-N 463.430 6.738 30 40 JKEB C=CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc3ccccc23)c(OC)c1 2053763 OSRJFNCQIDOEEU-VULFUBBASA-N 484.419 5.174 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCC(=O)c4cc5ccccc5o4)ccc3C2=O)cc(OC)c1OC 2154588 CTBMHBJZWXYSSK-VROXFSQNSA-N 486.476 5.337 30 40 JKEB biogenic COc1ccc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)cc1Cl 3092054 SXGSPOCMFKBQKS-WYMPLXKRSA-N 488.712 6.512 30 40 JKEB Cc1ccc(Nc2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1C 3339884 HNGOPKVQBBUAPM-QFIPXVFZSA-N 462.962 5.682 30 40 JKEB CCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1OC 6078102 YPLKHICLZYONRQ-HHHXNRCGSA-N 462.590 6.037 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 8817809 SBWFACLRXIVLDO-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 8980298 VTEFCDSYBGNJHC-QHCPKHFHSA-N 485.632 5.160 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C1=O)cn2C 8990610 OAPGWNKJNRSEEG-OPEKNORGSA-N 477.919 6.483 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1N2 9264291 FVWZJMXQJRIBLI-PBBNMVCDSA-N 475.548 6.886 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(F)cc2)no1 9272867 UEKPFRAAWCJLHR-FQEVSTJZSA-N 499.336 5.657 30 40 JKEB Cc1cc(C)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)c(C)c1 12579488 QVQHVVQRBXJNCU-RUZDIDTESA-N 455.606 5.713 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(O)cc2)c1 13286118 FMGYSVVBGDMCEM-NPGCFZLRSA-N 480.014 6.533 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(/C=N/c4cccc(O)c4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 15133766 OZMCLVGDXHGLSR-ZUAXWITJSA-N 470.528 5.346 30 40 JKEB C/C(=N\Nc1ncc(C(F)(F)F)cc1Cl)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1 15906734 MYXCRCMZNICUQC-CCVNUDIWSA-N 494.857 5.956 30 40 JKEB COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2C)CC[C@H](C(C)(C)C)C3)c1 15946455 KOCSZRXMZBIFHU-SOTNGODCSA-N 490.669 7.228 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)ccc1OCC#N 16349929 JXCQLDMKMIZATM-JTGJOCGUSA-N 469.566 6.023 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18199986 GYOSDWNUWCOOTD-OWJWWREXSA-N 462.527 5.632 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 18202877 VXIAOUMLMFQQOR-WTYVLRPYSA-N 456.973 6.651 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 20035491 ASHQDSKZUKSCSF-UHFFFAOYSA-N 475.928 5.527 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cnn4c3N[C@H](c3ccccc3)C[C@@H]4C(F)(F)F)c2C#N)C1 20601906 YEEVSZGFDDBJKC-YHJVDBJQSA-N 485.535 5.854 30 40 JKEB Cc1ccc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1 30823029 YEVUWUHJMNUJMQ-AREMUKBSSA-N 460.624 6.356 30 40 JKEB CSc1cccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)c1 32984421 XLZRQMVJFQPWFL-UHFFFAOYSA-N 453.560 5.814 30 40 JKEB CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1 33358514 NVEFSQIIGWPOBV-PQHLKRTFSA-N 454.614 7.668 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)c2c1 35164954 VAOGMABKNYCUTO-AREMUKBSSA-N 466.537 5.306 30 40 JKEB O=C(O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 59427600 LBGOEMREWNGKQP-AJBULDERSA-N 487.515 7.168 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)N1CC 101645645 OHYVUVDGMAXJFB-WRANEOQNSA-N 489.391 5.038 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102522750 TWKPGJPPIITOPD-WOOAAIBNSA-N 466.971 5.946 30 40 JKEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccccc2Cl)/C1=C(O)/C=C/c1ccccc1 102540786 MTLPQTQFIAOHDL-SJNBJEQYSA-N 459.885 5.221 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccco2)/C1=C(\O)c1cccs1 102550255 RUQGEJJSAGMCOD-GROYHEBESA-N 481.580 5.111 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)cc2)c1 102733847 QBZYMFUMKYPPFK-CZNAVJSXSA-N 480.520 5.184 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(Cl)c3)S2)cc1 408529187 GJCVTOFJXHTSAI-XKZIYDEJSA-N 452.938 6.258 30 40 JKEB CCCCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 408540137 NNBCUCFRCUYZSX-UHFFFAOYSA-N 487.036 7.216 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(Cl)c(Cl)c1 408750808 RXQVVKLZYKDUAC-GATIEOLUSA-N 461.305 5.720 30 40 JKEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1 408860342 ZFRCBRZBFBJVJR-AQYPQLEKSA-N 478.614 5.811 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c(C)n1-c1ccc(F)cc1 408865099 BNXAPWAZNPENBC-KOTFCMTLSA-N 487.644 7.416 30 40 JKEB CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)cc1 408973544 UBUBSTBVCDVCNI-AJBULDERSA-N 487.713 7.873 30 40 JKEB Cc1nc(N)c(C#N)c(-c2cc(Br)c(O)c(Br)c2)c1-c1ccccc1 408979639 NNZJZYQFKSTEMC-UHFFFAOYSA-N 459.141 5.409 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(OS(=O)(=O)c2ccccc2)c(Cl)c1 409093392 ZLZJMGSYPNBAOU-BOPFTXTBSA-N 474.321 5.106 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OCC)c1OCc1ccc(C)cc1 409116736 LDWUYWKBVIPBCP-UHFFFAOYSA-N 479.620 8.106 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409167417 JZUHBRYFCYVWHO-HXJASHHUSA-N 471.376 5.735 30 40 JKEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccccc1Cl 409168073 LECRRJQAGIVFOX-ZMOGYAJESA-N 490.968 6.036 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccc(C)cc3)c2)C2=C1CCCC2=O 409226046 RNOSYGXWCMGIDG-UHFFFAOYSA-N 484.596 5.446 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccn1 409277809 CBWZBRSBNGEQSB-UHFFFAOYSA-N 478.394 5.141 30 40 JKEB C=CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC 409306664 PUHUOAOFIPLAIE-UHFFFAOYSA-N 451.954 5.553 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(F)cc2)c1C 409311223 YRTLKAOMDRLKEA-UHFFFAOYSA-N 481.369 5.540 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(F)ccc1C 409360496 AGXLZUVEDUEHQH-UHFFFAOYSA-N 476.577 5.683 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC)ccc2ccccc12 1531234126 LWJLUOJLSDLXCB-CVKSISIWSA-N 464.363 5.546 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c(Cl)c1 1531336852 CLCHRJLAPWEPEX-DHRITJCHSA-N 476.802 5.824 30 40 JKEB C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](C=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]42C)OCCC[C@@]13C 2332242441 SBUQYQRGLGVXIP-DBWGAYEVSA-N 484.677 6.482 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 654780 UIOMBLOSNYYXML-DEOSSOPVSA-N 494.519 5.090 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2OC)cc1 1411028 VMAZFJPQCSFFQP-HHHXNRCGSA-N 496.563 5.396 30 40 JKEB COc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 1431234 PACMANQVKRNYJL-VWLOTQADSA-N 497.632 5.582 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccccc3Cl)c3ccccc23)cc1 5944480 FRBRMVSHSJWLPN-LQKURTRISA-N 480.033 5.953 30 40 JKEB CCOc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccc(OC)cc3)cs2)N=C1c1ccccc1 8397663 IXADVEKCLHSXAH-QCWLDUFUSA-N 497.580 5.436 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 8818456 WSVOJTBYBKSRKB-HNSNBQBZSA-N 494.643 5.967 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc(F)c2)cc1 9086516 DZVOUJLBMPENSE-WTYVLRPYSA-N 456.517 5.755 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(OCC)c1OCC 9232680 WJCMLLNHEGKNAS-FYJGNVAPSA-N 492.424 6.756 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 9264360 KCSYPUBIUTYNQG-DNOBIOAJSA-N 484.939 6.740 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccnc1 9272302 PQSFPQGKFZKNRY-DLLPINGYSA-N 479.624 6.871 30 40 JKEB Cc1ccc2c(c1)/C(=N/Nc1nc(-c3cc4ccccc4o3)cs1)C[C@H](c1ccccc1)O2 9329236 ARKHBTPZKORURD-VPBURUBSSA-N 451.551 7.205 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(Cl)c(Cl)c4)c3C)C2=O)c2ccccc21 9422085 QBAQRZPYIDMPHR-DHRITJCHSA-N 478.375 7.472 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1 9448691 ROILTKPQKPQVJJ-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/N=C(/C(=O)c1ccccc1)c1ccccc1 12566250 OXFPCWCFBBDLKP-ZWFGQBFVSA-N 494.904 6.559 30 40 JKEB COc1cc(CCNC(=O)c2ccccc2Sc2ccccc2C#N)ccc1OC(F)F 12759181 BFCKVYBYUWJFNP-UHFFFAOYSA-N 454.498 5.292 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)c1 13571160 LGZYJYAESPCYRK-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)S/C1=N/c1ccccc1 13881036 XWTCUJLIEBUITR-ZBNITPKASA-N 462.527 5.204 30 40 JKEB Cc1ccccc1Cn1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2ccccc21 14134493 SVIYYAHUWKGEHP-QLQYKETESA-N 491.594 8.547 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)c2c1 15920364 DKHLOOQUEBODIL-XMMPIXPASA-N 488.565 5.068 30 40 JKEB Cl/C(=C\C=N\N=C\C=C(/Cl)c1cccc(Br)c1)c1cccc(Br)c1 16386090 QXVHJVKGMLECJR-FBGFMTOBSA-N 487.022 7.128 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 16741794 BXVATWAQSQEYEQ-SSOJOUAXSA-N 471.553 5.679 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@H]2c1cccc(F)c1 17242379 BEBQPLQYRPYWIV-FQEVSTJZSA-N 461.562 5.814 30 40 JKEB CC1(C)Cc2c(C#N)c(N(Cc3ccccc3)Cc3ccccc3)nc(-c3ccccc3)c2CO1 19118126 JLUYVUJEMHCELP-UHFFFAOYSA-N 459.593 6.678 30 40 JKEB CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19820504 JDSCECLJUXKCQX-UHFFFAOYSA-N 491.664 5.957 30 40 JKEB O=C1/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)SC(=S)[C@@H]1C[C@@H]1CCCO1 22532499 YDGQBJPEBBQJHC-UGACIHOUSA-N 451.588 5.998 30 40 JKEB O=[N+]([O-])c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 100481436 IRYCBWCJZFHOPQ-AJBULDERSA-N 477.951 8.124 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102483791 LYASMHBMVBBCCT-MRJHHRETSA-N 460.942 5.884 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(O)/C=C/c1ccccc1 102800699 UQKVLNBJRDQFOY-XRNAITRYSA-N 494.425 5.796 30 40 JKEB CCN(CC)c1ccc(/C=C2\C(=O)/C(=C\c3ccc(N(CC)CC)cc3)[C@@H]3CC[C@@H]2N3C)cc1 103448783 HXEFDMVBFPTIBQ-IHYMXKBASA-N 457.662 5.892 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3cccc(Cl)c3)o2)sc2c1CCCC2 408843412 FJNKAZUJSXFZIJ-NTFVMDSBSA-N 460.986 7.543 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C/c2cccc(OCc3ccccc3)c2)sc2c1CCCC2 408849125 UTGMVOAQAQQVGO-OCSSWDANSA-N 470.594 6.480 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408881145 IEBSQKULTFBGSA-KKOPTWAASA-N 491.544 6.931 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408899475 UMTUXZYMWZLCOK-UHFFFAOYSA-N 473.997 5.197 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc(OC)c1OC 408912002 LNOJBYZBVDRYRT-VXQSOKKJSA-N 488.609 5.868 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC 408912995 OXTUQLHOQBHVHZ-VEDQWSTJSA-N 474.582 5.825 30 40 JKEB O=C1/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C(=N\c2ccccc2)N1Cc1ccccc1 408914818 XXDPXDHQDGPUOI-PWUFRFDASA-N 499.639 7.494 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408937043 HOUCPIFMUWAVCH-FMCGGJTJSA-N 485.294 5.599 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O 409063685 DOYTYTWHDINJKM-LDADJPATSA-N 477.323 5.093 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCc1ccccc1 409074261 POMYLJSOTIDWJO-KVSWJAHQSA-N 494.311 6.287 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 409127820 HTRLZWKBGZIODA-UHFFFAOYSA-N 479.492 5.157 30 40 JKEB CCCN1C(=O)[C@@H](Cc2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(OCC)cc1 409147439 XVLLDKHRENAWLX-BETDMGIISA-N 499.636 6.120 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 409217597 QLTCCTXICATLTR-CVKSISIWSA-N 483.362 5.625 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2F)cc1 409284254 UWKNXYTYCCKFLT-UHFFFAOYSA-N 466.310 5.068 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC#N)cc1 409299151 RCLVJNWPYKCITI-UHFFFAOYSA-N 479.584 5.636 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(OCc2ccccc2F)c1 409304033 JBSNYHADJODHPV-UHFFFAOYSA-N 455.533 6.045 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409304920 TZPVFDSAWAJFAA-UHFFFAOYSA-N 481.306 5.162 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 409312701 GWFIKULCHZWBKE-UHFFFAOYSA-N 471.399 5.357 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1 409314386 SMKAHGIZAHNDFS-MRXNPFEDSA-N 467.411 5.463 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)=O)c2ccccc12 409317768 SFRCSFDDKRSGGN-UHFFFAOYSA-N 479.378 5.307 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)s1 409333811 DABBLMLGQNCQTF-RDJLIJHTSA-N 466.544 5.006 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])C2=O)s1 409336934 QXNYRQXIRDPZJX-IIKFWKRBSA-N 496.570 5.014 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 409351536 UZKNEOSRKFYGEY-ODLFYWEKSA-N 466.411 6.363 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(Cc2ccccc2)c1C 1531297125 NOFQBTJDGJVTME-LQKURTRISA-N 491.433 5.850 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4[nH]cc2c34)cc1 1547138804 SEWJQGMFUINQDI-SANMLTNESA-N 471.601 6.107 30 40 JKEB biogenic Cc1ccc(COc2ccccc2C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1 663725 HFHFEFUJCLPHMM-UHFFFAOYSA-N 485.580 5.462 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)nc(SCc3ccc4c(c3)OCCO4)c2C#N)cc1 1104229 MYINVLODKBHJNO-UHFFFAOYSA-N 472.591 6.421 30 40 JKEB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1 2081404 ZREWRSYRLJEUAO-UHFFFAOYSA-N 453.567 6.365 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)SC1=S 2965139 JDZRITDMPBNXTJ-UYRXBGFRSA-N 490.444 5.814 30 40 JKEB CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 4080322 CCNZIOUKGHPZEF-JRPXNJEYSA-N 468.597 6.854 30 40 JKEB O=C(C[C@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8385361 NXKWQIDROBYMPS-MRXNPFEDSA-N 474.936 5.375 30 40 JKEB Cn1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2ccccc21 8426950 KCIUHVLTJZAWEK-UHFFFAOYSA-N 493.223 5.251 30 40 JKEB CC(=C1C(=O)c2ccccc2C1=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1 8456947 MWZYTLSBXQUQDV-MUUNZHRXSA-N 489.575 6.051 30 40 JKEB C=CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1nc(-c2ccccc2)cs1 8861169 ZWRHGCUSKOEBGS-UHFFFAOYSA-N 473.583 5.653 30 40 JKEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 9076098 IBUBUZYPCCJPOR-WNMDNWPKSA-N 459.571 5.640 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(CC)cc3)N(C3CCCCC3)C2=O)cc1OCC 9305836 UVIWUURGDSCYFC-GFYHBDFCSA-N 492.685 7.373 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9354097 SKNLQBZSCNXVPH-DWXRJYCRSA-N 453.538 5.351 30 40 JKEB Cc1c(Cl)cccc1N/C(S)=C(/C(=O)c1cc(Cl)ccc1Cl)[n+]1ccccc1 9403310 JUEHSRYCTQXYHB-UHFFFAOYSA-O 450.798 6.294 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)S1 9720662 FMLMRNHSYJDMJD-WQRHYEAKSA-N 461.395 6.938 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccccc5[nH]4)o3)S2)cc1 13939969 POZUAYFPFBPIDV-UYRXBGFRSA-N 462.556 5.597 30 40 JKEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 14091793 XZTYTJYAFMRHDW-UHFFFAOYSA-N 491.642 5.226 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)ccc1OC 14398411 RTZUEBNVHHZBFF-UHFFFAOYSA-N 470.978 5.439 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccc(O)cc5)(c5ccccc54)[C@@H]3C2=O)cc1 15133774 PJEHYLWIUTWMAH-GDPNMCRISA-N 484.555 5.654 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)c(OC)c1OC 15973344 KPVKCZUWWJZRQP-DEOSSOPVSA-N 478.589 5.511 30 40 JKEB O=C(Nc1sc(N/N=C/c2ccc(Cl)cc2Cl)nc1-c1ccc(F)cc1)c1ccccc1 16751639 XFKSWLSAYXXLRZ-UVHMKAGCSA-N 485.371 6.954 30 40 JKEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccc(OCC)cc2)cc1 18245902 HBGODBLWTIDUFW-HZVWYJMBSA-N 489.597 5.649 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC 20028461 GVWJODGTEBQBGJ-UHFFFAOYSA-N 470.009 5.887 30 40 JKEB CN(Cc1ccccc1)Cc1c(O)ccc2c1O/C(=C\c1cccc(Br)c1)C2=O 20650459 NGHFUUNMMGKTSN-XKZIYDEJSA-N 450.332 5.403 30 40 JKEB C=CCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 22587266 DEACKBPZPXFSBM-UHFFFAOYSA-N 477.596 5.518 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1cccc(C(=O)O)c1 33348846 PWOZTBKJWASBOC-JLYGMLMHSA-N 485.609 6.339 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1CC 59105152 SQCNBACTQGVAAR-HSVKZCTASA-N 469.821 6.538 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccccc1 59435515 UPIWWZMMKPVDRL-JAPPBMLESA-N 475.592 6.033 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(NCCCCC)nc3c(C)cccn3c2=O)SC1=S 97946759 OALVJWSOLWRVMU-JZJYNLBNSA-N 486.707 5.777 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@@H]1[C@H](c1ccc(Cl)cc1)C(C#N)C#N 100006206 IEXJNNDNKAKNEW-LEWJYISDSA-N 480.380 5.903 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc(Br)c2)no1 101100197 OSDSMGHRJUEMTM-GHNGSUTGSA-N 473.710 5.025 30 40 JKEB O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2[C@H]1[C@H]1C(=O)[C@H]2C(c2ccccc2)=C1c1ccccc1 101158989 VBJWZTVHAHQICF-ZLESDFJESA-N 464.564 6.852 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102799212 BRWSFDBRXDKDSK-MRJHHRETSA-N 462.571 5.466 30 40 JKEB CN(C)c1ccc(C2=C(c3ccccc3)C(=O)[C@@]3(c4ccccc4)C[C@]23c2ccc(N(C)C)cc2)cc1 104231878 HJRTVAPZBOOSTE-HEVIKAOCSA-N 484.643 6.592 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1 111459070 MVTUOMUCHXSFCS-VROXFSQNSA-N 475.730 5.739 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)cc2Cl)cc1 408797030 QSAIBNJYIHNRNR-LUAXBZEPSA-N 492.984 6.159 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(F)c2)cc1 408841848 IAFOQNDAGCFZET-VWLOTQADSA-N 469.512 5.536 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1Br 408903307 XDHBQVHRQVZSOG-LFIBNONCSA-N 464.793 5.520 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cc(Cl)c1O 408910324 GVOPPGYCGDSAOX-AQTFJQEXSA-N 485.049 6.943 30 40 JKEB CCCN1C(=O)/C(=C\c2c(C)n(Cc3cccc(C)c3)c3ccccc23)S/C1=N\c1ccccc1 408910778 KTHHALSDXGCSSL-HQAJQCFLSA-N 479.649 7.320 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(Br)cc2)C(=O)N1C1CCCCC1 408911532 JYNALJQZGRJIHC-IPLYMLRXSA-N 469.448 6.948 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OCC 408925430 KVTSIKLHEHISAK-PBMMBSBSSA-N 484.621 6.323 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Cl)cc1 408931031 GFYGTGSVGFZMII-MTDXEUNCSA-N 450.966 5.905 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1 408983251 GPPXELRLOQQVJW-RLWVUDJFSA-N 483.355 5.669 30 40 JKEB CC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)o2)cc1 408988206 RISVZFBSNMBJAE-PTGCCOHDSA-N 470.594 7.086 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OC(=O)c1ccccc1 409024913 JFPMUFNICQRZEZ-AFUMVMLFSA-N 474.498 5.392 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)c(Br)o3)c2C#N)C1 409079831 BPWNXOLSHNRFPX-FAJRRQPCSA-N 470.230 6.639 30 40 JKEB CCCOc1c(Cl)cc(Cl)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409082002 LOEGGXLMGHSGMW-RLRMVDLFSA-N 483.420 7.591 30 40 JKEB CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCc3ccccc3)C1=O)OCO2 409107628 SFEDPAMTPCPVLL-FOQODDTFSA-N 472.566 5.661 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C(=O)N1C(C)C 409207889 CCHKDWXHSHQDJK-BTFZAQEFSA-N 461.587 5.477 30 40 JKEB O=S(=O)(Oc1c(Cl)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl)c1ccccc1 409214602 WJCHLECFULWVLX-OGLMXYFKSA-N 498.387 7.304 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409218190 ZCHNGJHYZVJZCH-FYJGNVAPSA-N 492.513 5.081 30 40 JKEB C=CCn1c(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409278573 DSUURQRSYMTRLD-UHFFFAOYSA-N 486.497 6.414 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)c(C)c2OC)cc1C(C)C 409289024 KMHCURSQWZUGHC-UHFFFAOYSA-N 485.584 5.712 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3-c3ccccc3F)cc12 409290427 LTMFUALXZMXCPK-UHFFFAOYSA-N 478.483 5.630 30 40 JKEB CC(C)c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409298978 OYRQHDGREDJWAP-UHFFFAOYSA-N 486.369 6.578 30 40 JKEB C#CCOc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409317909 SAMRIQYGSANRPJ-UHFFFAOYSA-N 464.363 5.101 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccc(Cl)cc1 409333055 BNDSJIYSRUODJI-OKYLLYMWSA-N 456.976 5.802 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc([N+](=O)[O-])c(Cl)c1Cl 409337834 XEVYUABHSIGHAV-XMMPIXPASA-N 467.352 7.364 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cc2ccccc2o1 409366955 YGSOLYYNEVJINK-UHFFFAOYSA-N 493.803 6.568 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(F)c(N3CCCC3)cc2C)SC1=Nc1ccccc1 409373259 PKASTLHKEUDECP-XFFGVCMQSA-N 453.583 5.375 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(C2CCCCC2)c1C 1531336985 HDWKWNRGFGJLDV-JVWAILMASA-N 483.454 6.307 30 40 JKEB C=CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531347796 YMBKHPHPCGRGMJ-CAUYNWHBSA-N 470.367 5.128 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 1531385528 LSMIBHSBKNINOY-RDRPBHBLSA-N 463.493 5.382 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccs2)cc1OC 838596 VMHNWPXHTZNJHO-CLYVBNDRSA-N 493.625 5.613 30 40 JKEB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 902849 ZRHPPXWSGZHEOA-HNNXBMFYSA-N 495.674 5.283 30 40 JKEB O=C(Oc1cc(Cl)ccc1Cl)c1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1 1883686 FXRSJQLEQMIFSU-OKCVXOCRSA-N 487.342 7.771 30 40 JKEB CCCN(CCC)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 2059231 FMJXMNMBDMIYGE-SSEXGKCCSA-N 452.642 7.776 30 40 JKEB O=C(NC(=Nc1nc2ccccc2s1)NC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 2297369 WOCIEQOJTHUIGI-UHFFFAOYSA-N 499.383 6.234 30 40 JKEB Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1cccc(Cl)c1 2400548 BSDHNFGMQRNNRP-OCSSWDANSA-N 497.002 6.029 30 40 JKEB CCOC(=O)c1c(COc2ccc(C#N)cc2)nc2sc3c(c2c1-c1ccccc1)CCCC3 2656160 DBVKGYVYHQTGMC-UHFFFAOYSA-N 468.578 6.469 30 40 JKEB Cc1c(Cl)c(C)c(/C=N/c2ccc(O)c(-c3nc4c(C)cccc4o3)c2)c(O)c1Br 3083414 KUCCXOYJAVGMMD-NSKAYECMSA-N 485.765 6.998 30 40 JKEB CN(/N=C\c1ccccc1Cl)C(c1ccccc1Cl)N(C)/N=C/c1ccccc1Cl 4758779 QOEOBARWBGJLKG-XFPKHNAPSA-N 459.808 6.577 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)c1 8739495 VOWDUASOWLPYOQ-JOCHJYFZSA-N 456.523 5.396 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 9045246 SSRCBBYFBFMMIW-LJQANCHMSA-N 479.445 5.028 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2)cc1 9065058 FONPGJKORQOGCA-JOCHJYFZSA-N 472.522 5.096 30 40 JKEB COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(OC)c1O 9434771 ARRHSJMDRLVGSM-SANMLTNESA-N 470.525 5.226 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SC[C@@H](O)CNc3ccc(Cl)cc3)c2C#N)cc1 9761237 IZFPKGVMUZODOF-DEOSSOPVSA-N 486.040 6.814 30 40 JKEB CCN1CCN(c2ccc(/N=C/c3ccc(OC(=O)c4ccc(Br)cc4)cc3)cc2)CC1 9934841 BKXHFIZJSDHXJV-TURZUDJPSA-N 492.417 5.561 30 40 JKEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 11692136 FRUJNTJBIKIHTJ-AYRFUNSJSA-N 459.933 5.383 30 40 JKEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ncccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1C 12320940 VCZNNQKWGFMFQI-MHTMXISKSA-N 477.564 5.022 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1 12429204 BUFNANQUHOCUTI-VXDNOLEKSA-N 499.970 5.821 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)c1C 12632755 HJWZIQGIHYXRQL-UHFFFAOYSA-N 496.673 5.652 30 40 JKEB Cc1ccc([C@]2(C(F)(F)F)N/C(=N/c3ccccc3)Oc3cc(Cl)c(Cl)cc3O2)cc1 13301712 IBKRPTGQFLWYFH-NRFANRHFSA-N 467.274 6.766 30 40 JKEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cc(Cl)ccc2Cl)cc1 14153509 RPNZTSDNRWWZPP-UHFFFAOYSA-N 488.396 5.202 30 40 JKEB CCN(CCO)c1ccc(N2C(=S)N/C(=N\c3c(C)cccc3C)C23CCC(C)CC3)cc1 17299378 QAOOERVDVXMSQE-UHFFFAOYSA-N 464.679 5.496 30 40 JKEB Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)Nc3ccc(CC#N)cc3)o2)cc1 18754150 DEOHOPYLDVQBPK-UHFFFAOYSA-N 451.482 5.179 30 40 JKEB COc1ccccc1C(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1cc(F)cc(F)c1 22710390 ZSVFEPGIFHWGSH-CHAGWJKLSA-N 474.507 6.040 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(NC(=O)c4ccccc4Cl)cc3)c2C#N)C1 32666295 SQMMNVYVTJXZMG-OAHLLOKOSA-N 479.989 5.668 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 35520528 MTIZIQGOPPLCMG-WVBBGBOVSA-N 475.585 5.065 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccccc2C)cc1 44858778 YXCCRQRRVCBGJS-VWLOTQADSA-N 470.573 5.501 30 40 JKEB CCCCOc1ccccc1/C=N/c1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1 59483018 RCXIIKXOJDTSEE-IWBSIUBASA-N 471.604 8.136 30 40 JKEB COc1ccc(/C=C/C(=O)/C=C/NNc2ccc(Cc3ccc(Cl)cc3Cl)nn2)cc1 100329174 QQBZDXLOQRGLTI-IMOCCOEESA-N 455.345 5.096 30 40 JKEB FC(F)(F)c1cccc(CSC2=Nc3ccccc3/C2=N/Nc2cccc(C(F)(F)F)c2)c1 100915904 GDFWKZYYLNPISA-RGXNXFOYSA-N 479.449 7.517 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2ccccc2F)no1 101062666 QDKFIOPYQBVLMN-NHFXJNLRSA-N 499.336 5.500 30 40 JKEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 102168967 JEXJGHTZKVSGIY-NXLSWJSLSA-N 485.024 5.057 30 40 JKEB Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102536234 ATXMABUJESEREN-SADKCHQCSA-N 482.414 5.548 30 40 JKEB CC(=O)Nc1ccc(/C=C2\S/C(=N\c3cccc4ccccc34)N(Cc3ccccc3F)C2=O)cc1 102922924 ITNPJBHVPAMALW-ZEBKITEQSA-N 495.579 6.742 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(F)cc2Cl)c(Br)c1 226341552 JRKHVUZPAHYMIO-ZZXKWVIFSA-N 460.126 6.216 30 40 JKEB C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C3=O 256418909 GYOCEEBUMQUZSK-JLJOPKPWSA-N 496.644 5.658 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 408735365 OVFBCLQXKXEXLR-LGJNPRDNSA-N 490.370 5.506 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Br)cc4)cc3)S2)cc1 408754363 MXDFVGGEDNXXAT-STZFKDTASA-N 493.382 5.868 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)c(Br)c3)S2)cc1 408761020 BTZCIRVUDLNLDP-DHDCSXOGSA-N 498.196 5.120 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC 408783154 KROPCWWLYAWHHP-CBIIRDDDSA-N 473.436 5.738 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1 408896040 JEJPWLLPDCPZNM-UHFFFAOYSA-N 477.988 5.971 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1 408915605 YVRRGDKXIVVOMX-BDOZFWBASA-N 478.614 5.874 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(OC)c(OC)c3OC)S/C2=N/c2ccccc2)cc1 408917514 WAOQPYRXTZOEPZ-NJDIXKAJSA-N 490.581 5.525 30 40 JKEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 408931548 NASFCQAHIFHOLR-UZWMFBFFSA-N 483.587 6.399 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(OC(C)C)c(Cl)c2)S/C1=N\c1ccc(OC)cc1 408932432 CCPXLQJJRSKYSY-MZURAFEFSA-N 460.983 5.386 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1)c1ccccc1F 408982231 CWRVUMVKKFJWBZ-ZCTHSVRISA-N 493.563 7.281 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3cc([N+](=O)[O-])ccc3O)sc3c2CCCCCC3)c1 409017537 RZHZGDRPWNVKOH-JFLMPSFJSA-N 477.586 6.641 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c(C)n1-c1cccc(Br)c1 409062756 AIMZOUFYUAZKAD-NDENLUEZSA-N 452.377 5.748 30 40 JKEB Cc1cc(O)nc(Sc2ccc(/C=N/c3sc4c(c3C#N)CCCC4)cc2[N+](=O)[O-])n1 409094281 DFHGCXMSAWXUCI-FOKLQQMPSA-N 451.533 5.113 30 40 JKEB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409123725 DLILPFZRJIMJIA-YDZHTSKRSA-N 497.016 6.416 30 40 JKEB O=C(COc1ccc(Cl)cc1/C=N/c1ccc(Oc2ccccc2)cc1)Nc1ccccc1 409200589 IKEJOCHLOXVWOP-RDRPBHBLSA-N 456.929 6.900 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)cc1Cl 409214158 RLCJFMMOZNWCKY-BRJLIKDPSA-N 458.739 6.439 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc3ccccc3c2)S/C1=N/c1ccc(OC)cc1 409236648 SPBRSLXHVVMKCL-SNEUTOQVSA-N 494.616 7.051 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409244539 FDSKBFZAKGZSCD-YZSQISJMSA-N 482.580 5.794 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1 409294181 ABQJMDJFYREEHP-UHFFFAOYSA-N 492.966 6.753 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2F)cc1 409302534 GHVFNNBMRPQLEV-UHFFFAOYSA-N 480.337 5.322 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 409306336 OXGCKXBCFYIQRN-UHFFFAOYSA-N 469.202 5.163 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OCC 409307456 UYEPCMSEJWOOPD-UHFFFAOYSA-N 497.938 5.756 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(OC(C)C)cc3OC(C)C)c(C#N)c2-c2ccc(C)cc2)cc1 409348635 RLPOWGOOAKFQEO-ALQBTCKLSA-N 492.619 8.427 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCc1ccccc1 1531311817 FOORTZNCLXWANH-CTOFZRSPSA-N 490.401 6.134 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(Cc2ccccc2)c1C 1531318718 VCPVPXSREOJJOS-JFLMPSFJSA-N 477.406 5.460 30 40 JKEB CC(C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385313 FKRKRQKLFGBGCF-VULFUBBASA-N 462.893 5.295 30 40 JKEB Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2cccc(C(F)(F)F)c2)n1 2269450 VQZIJNYRWTUAJU-UHFFFAOYSA-N 497.308 6.340 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Br)Nc1ccc3ncccc3c12 3633714 DXPLTHZZATUHFQ-WRHNGFHOSA-N 481.393 7.064 30 40 JKEB C=C(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 8762252 SLJTWDNVZKIDAU-LMNAFPJWSA-N 454.695 7.298 30 40 JKEB biogenic CCCC/N=C1\S/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)C(=O)N1CCCC 8821671 YTCASFIOTRAGST-ZMPTXAIYSA-N 451.419 7.126 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 8918962 DGCWSZMVWGONPO-QFIPXVFZSA-N 472.522 5.096 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9292563 RQIKGWQXVBRHLN-UZTOHYMASA-N 481.592 6.086 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccccc2s1 9358063 WOUFPHIVRPFKPW-JOCHJYFZSA-N 456.523 5.396 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccco2)c1 9413261 OXAQAWPZVJUDKO-OAQYLSRUSA-N 460.511 5.298 30 40 JKEB O=C(/C(=C(\S)Nc1cccc2ccccc12)[n+]1cccc(CO)c1)c1ccc(Cl)s1 9444872 YEVBWHHMQMSXBI-UHFFFAOYSA-O 453.996 5.385 30 40 JKEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 9465334 NFCBKSYVCVQJCE-IMIIHFCZSA-N 493.401 5.115 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(Cl)cc2)N(CCc2ccc(F)cc2)C1=O)Nc1ccccc1 9849986 NCHUXARRXJUERJ-YRUIYKTESA-N 481.980 5.682 30 40 JKEB Cc1c(Cl)cccc1-n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O 10367371 YJGIZTXYVINQNS-QGZVFWFLSA-N 481.021 5.171 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc(C)c1C 12275835 JTGAGFOLSHPJJZ-PLRJNAJWSA-N 468.380 5.380 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1OC 12633191 FJQPVICFGPNVGN-QFIPXVFZSA-N 464.953 5.274 30 40 JKEB O=S(=O)(c1ccc(Cl)cc1)[C@@H](/C=N\OCc1ccc(Cl)cc1Cl)/C=C/c1ccccc1 12959375 OVOJBRBTUAYQGJ-ZORPZDPISA-N 494.827 6.705 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)CCC3)c1 13109234 NNOBGHLULWNEBG-UHFFFAOYSA-N 497.016 5.471 30 40 JKEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2nnc(-c3ccc(C)c(C)c3)c3ccccc23)o1 13303762 VRWCTVQBTARKEW-KCSSXMTESA-N 498.590 7.114 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)c1 13550607 XJOHWVNMNAKERZ-DEOSSOPVSA-N 484.577 6.013 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(OC)cc1 14083239 ZLHDCPDVYBKSIP-UHFFFAOYSA-N 483.808 5.831 30 40 JKEB C=CCn1c(SCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)nnc1-c1ccoc1C 16561986 UARCGRPYJIXCGD-UHFFFAOYSA-N 473.533 5.163 30 40 JKEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)c1 16960310 JGFQWMYAPQVGTN-HXUWFJFHSA-N 463.534 5.187 30 40 JKEB C/C(CC(=O)Nc1ccc(Cc2ccc(Cl)cc2)cc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17020485 GAGMGSZYOZDWCO-CVKSISIWSA-N 481.896 5.564 30 40 JKEB C=CCn1c(-c2ccncc2)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S 23249109 CZVNIOXCQAUOEX-UHFFFAOYSA-N 482.657 5.027 30 40 JKEB CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1 32984239 WOSJNLDFJUYBEX-UHFFFAOYSA-N 467.930 5.166 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 33864167 AWEVPOPVPAJINJ-MRXNPFEDSA-N 499.434 5.001 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(F)cc3)c2c1 35164887 MMQSDJIOGAFFGB-RUZDIDTESA-N 470.500 5.137 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 39972722 YGBWUIZZBGTFRT-UHFFFAOYSA-N 464.635 6.021 30 40 JKEB CC(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 97944996 UJKOKEFGQDBLAW-UHFFFAOYSA-N 471.616 5.154 30 40 JKEB CCCCCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccccc3C)o2)cc1 98044773 ODDNYYBXOZNVIH-UHFFFAOYSA-N 462.678 9.182 30 40 JKEB CCOc1ccc(C2=C(/C=N\CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3)c3ccccc3O2)cc1 100739313 RQQDUZXTKLMGQJ-NZCKEGEJSA-N 498.626 7.816 30 40 JKEB O=C(O)c1ccc(/N=C2\S[C@@H](Cc3ccccc3Cl)C(=O)N2[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100925565 AALNWYQLZKPQCJ-RZVOOQBISA-N 454.979 5.401 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N/c1ccc(C(=O)O)cc1 100939429 YPCPRNYTDSQFBI-LEGQPGDASA-N 473.337 6.185 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@H]2c2ccc(OC(C)C)cc2)no1 102374857 TYZBTPKHBMRQOO-ZHHPLPSFSA-N 458.470 5.143 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc(F)c2)cc1 102592720 ACVNHEDHPRWRMR-JBCNATCCSA-N 455.407 5.779 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(O)c3)sc2c1 102699198 AHXYTZCLCSUZJI-YDJIHCHBSA-N 462.552 5.252 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/C=C/c4ccc(Br)c([N+](=O)[O-])c4)cc3)nc2c1 103761734 MTKCIDPKZXGEFB-JRUCXRJDSA-N 462.303 6.890 30 40 JKEB CCCCCCCCCCCSCCCCCCCCSCCCCCCCCCCC 104134638 PEPWHLHRPQVCIH-UHFFFAOYSA-N 486.960 11.855 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)C[C@@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118926831 GZAQNXZLFPMULH-OXKYWHGHSA-N 482.771 6.567 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1c(Br)c(C)n(-c2ccc(Br)cc2)c1C 408847311 TVJDAMKPWMHIIF-BHGWPJFGSA-N 480.631 7.332 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2O)C2=C1CC(C)(C)CC2=O 408898657 QVVXZGXDWGHWAB-UHFFFAOYSA-N 472.025 5.768 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)cc1 408930949 FGSLVEJADIZZAZ-JFLMPSFJSA-N 486.355 6.068 30 40 JKEB C1=C[C@@H]2c3ccccc3N[C@@H](c3ccc(/N=C/c4ccc(OCc5ccccc5)cc4)cc3)[C@@H]2C1 408934568 BJBNFPBNFIHORN-JRVYOMGTSA-N 456.589 7.843 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)c2ccccc12 409020221 ZZOZMMRRTYLIPI-BIZUNTBRSA-N 496.676 8.189 30 40 JKEB C#CCn1c(C)c(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c2cc(C)ccc21 409032459 JOJXNJQHWHFPEZ-GXDHUFHOSA-N 457.402 5.393 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 409042074 BGNXYIOAUIATQT-SBXMUCCLSA-N 497.625 6.940 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccc(C(=O)O)cc1 409057890 MSRDQYCTAXFEBO-XHFTXJRRSA-N 477.498 5.485 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 409067035 OSXICCNFHPATCG-XODNFHPESA-N 477.414 6.176 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409079958 CNQGDICMOOJAEV-HFPOZZQPSA-N 487.713 7.748 30 40 JKEB CCOC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CC(C)C)C1=O 409083567 VJYGCKWAHOIZNU-JFDXAFBFSA-N 472.994 5.542 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1ccccc1Cl 409090245 LNDXXOWNJCYMJL-AUWJEWJLSA-N 485.559 5.760 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc(Cl)cc(I)c1O 409104263 CCWJVZNITWFRNP-CGOBSMCZSA-N 485.587 5.023 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1cccc(C)c1 409163352 QGEOOLUFQHSEDD-YSMPRRRNSA-N 484.577 6.081 30 40 JKEB C#CCOc1c(I)cc(CNc2ccc(Br)cc2)cc1OCC 409204252 DFMXSHGWAKUGNT-UHFFFAOYSA-N 486.147 5.077 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1 409209320 IXZUHTYTCRTUDA-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409213765 VDIAIHAQXQWGQI-BRJLIKDPSA-N 484.788 6.482 30 40 JKEB O=C(O)c1ccc(COc2ccc(Cl)cc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409213837 UVYMOQWHGGMVIR-STBIYBPSSA-N 457.913 7.160 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(Cl)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 409226135 PAORVOJWBXQUAU-UHFFFAOYSA-N 490.987 5.367 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC 409279572 HUURXYWXGIZBSJ-UHFFFAOYSA-N 497.595 5.960 30 40 JKEB CCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(Br)c1OCc1ccccc1F 409301490 FYUGKUOPEXDLAP-LPYMAVHISA-N 485.374 6.895 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)s1 409337710 YTCXBBNBCUJOJX-QUROGHOOSA-N 458.612 5.830 30 40 JKEB COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccccc1 1531383167 ZAJZHCUQPHOOCH-NDZAJKAJSA-N 461.521 5.533 30 40 JKEB CC(C)(C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385121 SZHSPMFPNIYANL-JFLMPSFJSA-N 476.920 5.685 30 40 JKEB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(OC(F)(F)F)cc3)C[C@@H]12 2033377410 SUURMYYZEKZULM-BDOHBSKDSA-N 462.552 6.551 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037879071 NZSANAUKPIQIHI-RDMBEQIISA-N 487.434 6.745 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(F)cc2Cl)o1 649285 QPFPICDZFAXFIP-DEOSSOPVSA-N 487.955 5.818 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1 662347 YZUHMCXFJJLIKW-UHFFFAOYSA-N 499.617 6.291 30 40 JKEB COc1ccc(/C=N/n2c(N(C(C)=O)C(C)=O)nc(-c3ccccc3)c2-c2ccccc2)cc1 711910 OTKFNQFMVSTSLL-MTDXEUNCSA-N 452.514 5.007 30 40 JKEB Fc1ccc(/C=N\c2ccccc2OCCOc2ccccc2/N=C/c2ccc(F)c(F)c2)cc1F 3236748 FUXLLBDZXDQPRZ-ZAYSQSOWSA-N 492.472 7.202 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br 6015364 JUYWNGREHFBBJM-QFIPXVFZSA-N 467.363 5.064 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 6162444 BSWKDOJSWDQNDA-ZBLYBZFDSA-N 475.585 5.409 30 40 JKEB CCCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1 8431756 KGBBKVCENYEZJP-MUUNZHRXSA-N 460.618 6.809 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2C)cc1 8438912 GIFVZEMKDWOJTN-LXIZZWGISA-N 459.571 5.423 30 40 JKEB CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)cc1 8454423 ORXXIQOYLFEABT-OREJSRFESA-N 450.604 6.494 30 40 JKEB CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 8601813 XTSBBYHQMAEUOB-UHFFFAOYSA-N 451.379 5.181 30 40 JKEB C=CCn1c(SCc2ccc(F)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1 8681084 IDFWCOJJUOSFLV-UHFFFAOYSA-N 480.516 5.532 30 40 JKEB COc1cc(C(=O)/C(=C/c2ccc(C)cc2)c2nc3cc(Cl)ccc3o2)cc(OC)c1OC 8859259 KCTLYZCHTDCHBE-ODLFYWEKSA-N 463.917 6.239 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)[C@@H]([C@H](c4ccc(Cl)cc4)C(C#N)C#N)C3=O)n2)cc1 8873872 NFAJWLHQVZRVDI-FCHUYYIVSA-N 475.961 5.258 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 9244315 PWUNWUDYDNEPHW-SBXHHDGASA-N 485.024 5.138 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 9308784 QGCCZFACCRCTLP-MHZLTWQESA-N 494.547 5.649 30 40 JKEB COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)c1 9548042 GBVCYEXLYZIWEX-AQHIEDMUSA-N 494.883 5.059 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)S2)cc1 12393103 MGQDISGBDHONAY-ZVHZXABRSA-N 457.530 5.729 30 40 JKEB C(C#CCCCCCCCCC[n+]1ccccc1)#CCCCCCCCCC[n+]1ccccc1 12473336 GHTYFUBURBRYOK-UHFFFAOYSA-N 458.734 7.210 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC 12652894 MMGWGTGMRKNQFU-AREMUKBSSA-N 464.562 5.265 30 40 JKEB C/C(=N\Nc1cc(C)nc(-c2cc(Br)cc(Br)c2O)n1)c1ccc(O)cc1 13548651 VYKMEJASSYGJQQ-BHGWPJFGSA-N 492.171 5.224 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccccc3OC)sc2c1 13552539 KILWDIPKNFBTKL-JOCHJYFZSA-N 474.538 5.552 30 40 JKEB N#Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c(F)c1 14278328 ZWZWIARYWIZWGB-UHFFFAOYSA-N 483.240 5.362 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccccc2)C2=C1CCCC2=O 32099738 CVGNCFIOUVMTFE-UHFFFAOYSA-N 476.016 6.742 30 40 JKEB COc1ccc(-c2cs/c(=N\c3ccc(C)cc3C)n2/N=C2/C(=O)N(C)c3ccccc32)cc1 32701777 HXWVXTURQAFOSW-GUKKGTKMSA-N 468.582 5.303 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1cccc2ccccc12 33684591 YYZZVTFYRPRCPI-LQNQUEJISA-N 488.971 6.460 30 40 JKEB Cc1nc(C2=C(N)N(C[C@@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)CC2=O)sc1C 35633350 ULCIZPKXBYEOTI-USOMCTOXSA-N 477.718 6.106 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccs3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720541 PQAIBQXERYKRPD-IXORVSQSSA-N 457.064 7.617 30 40 JKEB CCOC(=O)[C@@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@](C)(O)C[C@H]1c1ccccc1 100249749 RHNXRVZLOFJVJW-NQJCBLSPSA-N 454.570 5.388 30 40 JKEB CCC/C(Cl)=N\O[C@@](NC(=O)Nc1cccc(C(F)(F)F)c1)(C(=O)OCC)C(F)(F)F 100676609 MWZOBNURONDSMN-OJMOCAQPSA-N 477.789 5.018 30 40 JKEB C=CCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N/c1ccccc1 101226878 SWVQEVDQRMAOAT-OCOZRVBESA-N 453.633 5.200 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 101646208 YVCHDNNHVYFMMO-HQKGYENSSA-N 484.581 5.279 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 102873525 UGUCJSCFQKVQNC-COUQNMRISA-N 488.996 6.501 30 40 JKEB CCCCCCCCCCNS(=O)(=O)c1cc(Br)ccc1Br 226855502 RHLGZVLXWXUVRJ-UHFFFAOYSA-N 455.256 5.631 30 40 JKEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NC[C@H](CC)CCCC)S1(=O)=O 260846297 KYJWIBSDSNULDV-LJQANCHMSA-N 487.065 5.768 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1 408529386 HOZIVUGVPYTCDX-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N\c3ccc4c(c3)OCO4)c2-c2ccccc2)cc1 408911671 BULZMLIOJQNPLN-DXJNIWACSA-N 487.515 7.199 30 40 JKEB Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1-c1ccc(C(C)(C)C)cc1 408966141 KCOUCZUYPOQKOX-MYYYXRDXSA-N 456.371 6.747 30 40 JKEB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1ccccc1C#N 408991022 PKUMFXMYABMPSA-UHFFFAOYSA-N 457.555 5.792 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cccc(OCc2ccc(C#N)cc2)c1 409037902 ODHLSAFZWRGRJG-ZDLGFXPLSA-N 483.396 5.639 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cc(Br)ccc3Br)o2)sc2c1CCCC2 409122586 ZYGQTTQAKVIVAE-BHGWPJFGSA-N 490.220 7.034 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C1=O 409126582 LKHBKUSYFCLLFC-BKUYFWCQSA-N 483.387 5.705 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2cccc3ccccc23)cc1 409145910 RFJFQFAAMQAMRK-XYGWBWBKSA-N 498.991 6.473 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OCC 409156771 UKWGPFNNOYAMIC-DEDYPNTBSA-N 486.977 5.287 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)c2C)cc1 409187129 MMEZOVFTSMIQDM-QRVIBDJDSA-N 466.006 6.346 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Cl)cc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409210165 ILNNNGSADWWHLW-OGLMXYFKSA-N 458.901 7.370 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1 409214082 XUCGSJCKKNLIDF-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409227584 QGXVXBVGSBXCHQ-RGVLZGJSSA-N 475.372 5.612 30 40 JKEB Cc1c(Cl)cccc1-c1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)o1 409286914 XJWSKCQFWMRWIR-UHFFFAOYSA-N 456.727 5.571 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC 409287475 VSEBJRVUSZHJPH-UHFFFAOYSA-N 464.522 5.032 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OC(C)C 409291193 PCSFDGBWAXNIQZ-UHFFFAOYSA-N 467.525 5.878 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 409319293 DAKAWUPNUHOWPO-CABCVRRESA-N 490.829 6.385 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1 409336475 SVHGXGWPRMFKNP-UHFFFAOYSA-N 490.401 5.963 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 409353169 YURCRBXIPGEPKO-OAQYLSRUSA-N 489.472 6.580 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c(OC)c1 1531285398 VHXKTLGWXLKLKU-ZFILKEQLSA-N 478.774 5.225 30 40 JKEB CCCCCCCCCCCCNC(=O)COCC(=O)NCCCCCCCCCCCC 1542984509 YUZRMBHSRBAJJT-UHFFFAOYSA-N 468.767 7.077 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 648999 JKHOBYTUHGGBCE-XMMPIXPASA-N 491.584 5.073 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(Cl)c1O 1434779 ILODJTKBLCGTOI-DNOBIOAJSA-N 474.988 6.732 30 40 JKEB CC1=C(Br)C(=O)C(c2c(C)cc(C)c(Br)c2C)=C(Br)C1=O 1610653 BZXMLHURBYTZFO-UHFFFAOYSA-N 476.990 5.301 30 40 JKEB CCCCc1n[nH]c(=S)n1/N=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 1807383 RKJAVBRFIGLJJR-YDZHTSKRSA-N 475.412 5.516 30 40 JKEB COc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2C)c1O 1883305 DUOWYLGNFSCRKH-BRJLIKDPSA-N 451.320 6.339 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nnc2-c2ccccc2)cc1 2653890 AGGMEOBJXQAQKZ-UHFFFAOYSA-N 471.561 5.421 30 40 JKEB CCCOC(=O)c1cccc(/N=C2/NC(=O)/C(=C\c3cc(C(C)C)c(OC)cc3C)S2)c1 8452751 BDHHRPRHHRUDJV-HYARGMPZSA-N 452.576 5.585 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8974045 IFOVDBTUQBZZSQ-HXUWFJFHSA-N 475.482 5.197 30 40 JKEB Cc1ccccc1OCCOc1c(Cl)cc(/C=N/NC(=S)NCc2ccccc2)cc1Cl 8983468 DYWOTIHBJUWBAK-LQKURTRISA-N 488.440 5.758 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(F)cc1)c1cccs1 9041667 RSOAFNSGGFMUMW-SFHVURJKSA-N 454.479 5.419 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9044496 PYJMSRMURWDJGR-HSZRJFAPSA-N 488.540 5.925 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc(Cl)c(Cl)c1 9197092 YQOUOOZSZOXQEG-LUOAPIJWSA-N 484.210 7.012 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1 9301932 UPWOJKHFXBYQFB-FQEVSTJZSA-N 464.543 5.897 30 40 JKEB CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 9805255 AVJRABXGGVIUID-CHJDUVSTSA-N 467.613 6.521 30 40 JKEB C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 12194027 BVWZBFILBHXZRP-AOYPEHQESA-N 465.380 7.109 30 40 JKEB N#Cc1c(/C=C/c2ccccc2[N+](=O)[O-])cc(-c2cccc(Cl)c2)n2c1nc1ccccc12 12549579 YEUCNRNMJLGJIC-OUKQBFOZSA-N 450.885 6.758 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC 13881100 WXTKJCGBBDKMNJ-XDHOZWIPSA-N 473.392 5.531 30 40 JKEB COc1cc(/C=N\c2ccc(C)cc2Br)ccc1OCc1cccc(C(=O)O)c1 15228995 ZEAIIQNNZOHMKU-MXAYSNPKSA-N 454.320 5.794 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccco1)c1ccc(Br)cc1 15919815 KBJPGTAFUKTTKX-JOCHJYFZSA-N 491.341 5.344 30 40 JKEB O=C(c1ccccc1)N(/C(=N/c1ccc(Cl)cc1)c1cccc2ccccc12)c1ccc(Cl)cc1 16476613 ZRBSQSZWGHFVJI-XPXRSFDGSA-N 495.409 8.572 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 16735223 YTKJQWFIPSEXSH-HHHXNRCGSA-N 479.532 5.946 30 40 JKEB C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(Cc1ccccc1)C3 20827115 BCTOOYGSGLBFJH-UHFFFAOYSA-N 473.667 5.982 30 40 JKEB Clc1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc1 22023041 ODFBQKMLGFVNLX-CFCHRFHESA-N 463.024 7.968 30 40 JKEB Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 33435836 LCMBUHRRZJSWPW-GZTHZLPJSA-N 473.705 6.514 30 40 JKEB Cc1cc(C)c(/N=C2\[C@@H](N3CCOCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 33435850 CYXMZFOIIRAECJ-PLBDZPIRSA-N 480.052 5.993 30 40 JKEB CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 36037457 RHMGQKDHCDYNTO-RSDPBLMXSA-N 499.654 5.304 30 40 JKEB CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)nc(N)n1 68562427 BCOBJTPFEQNFJV-UHFFFAOYSA-N 463.751 8.658 30 40 JKEB CCOCCCN1C(=O)C(Nc2ccc(C)cc2)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 85409675 VVWJAZNLQMQRHZ-HHHXNRCGSA-N 454.570 5.554 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 102368904 STPNJRSIZRAZIB-ZHHPLPSFSA-N 497.378 5.798 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2Cl)cc1 102540534 VAFYJCNIGYMNEF-NHFXJNLRSA-N 458.297 5.217 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3)cc2)c1 102721099 MCKZPTIZZOMXCR-ONQGDUAMSA-N 479.532 5.789 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)cc1OC 102865526 MEBBSVOCNDZUJP-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)ccc1OC(C)C 102892528 YGXKPDCMHBADGX-MOBKVPTQSA-N 491.415 5.072 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 102926678 YZYWSPAWAHYTQF-COUQNMRISA-N 488.540 5.687 30 40 JKEB CCOc1cccc(/C=N/c2cccc(-c3csc(/N=C/c4cccc(OCC)c4O)n3)c2)c1O 102933866 KWSLZUGOYXMNSI-QSXCDPBRSA-N 487.581 6.520 30 40 JKEB O=C(/N=C1\S[C@@H]2c3cccc4cccc(c34)[C@H]2N1S(=O)(=O)c1ccccc1)c1ccccc1 102961736 IDZMOEJPSFIVKN-JUQUKUIASA-N 470.575 5.570 30 40 JKEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc3c4c(cccc24)CC3)S1(=O)=O 224573191 RHTGWXZJZMKQMY-UHFFFAOYSA-N 492.600 5.672 30 40 JKEB CCCCCCCCCCCO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@H]21 229974633 KSAMZURMFGVNQI-UIPNDDLNSA-N 494.713 6.779 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccccc1C#N 408597376 YQKZNGMTSSIUBU-WKULSOCRSA-N 490.357 5.721 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 408811139 LXXISIYQVHINCW-JLPGSUDCSA-N 461.970 6.888 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c4ccccc4cc4ccccc34)C(=O)N2CCc2ccccc2)cc1 408910244 GMMPIMGVPYPTOZ-UWSBDMNGSA-N 498.651 8.148 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)S/C1=N\c1ccc(C)cc1 408913100 PLHLHDXMPADUOK-KVIBZOFSSA-N 497.447 7.505 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCC(C)C)c3ccccc23)S/C1=N\c1ccc(C)cc1 408915645 ZDWCJKLZTORPHS-NEQHTUFSSA-N 472.654 7.586 30 40 JKEB Clc1ccc(COc2ccc(Br)cc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931474 MDPHABHNXXRETQ-JVWAILMASA-N 485.809 6.269 30 40 JKEB COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1Br 408944226 UCQNVMMHURIODE-CGJSUDSXSA-N 459.387 7.035 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 408950512 FVUDEPATOVFKLY-UYRXBGFRSA-N 457.386 5.742 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3cccc(C)c3C)c2C)C1=O 408998744 SCASIHBEPHNWAQ-JLPGSUDCSA-N 472.610 6.255 30 40 JKEB C#CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cccc(C)c1)CCCCCC2 409014110 MDFPLXAPDAFMRN-VUTHCHCSSA-N 456.611 6.730 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(CC)C2=O)cc1Cl 409015819 BPAGMHQNOKLUFF-SWYKDDGFSA-N 458.967 5.839 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 409041886 KNYSPKCCIOSYBA-BKZPKPIKSA-N 482.967 5.459 30 40 JKEB COc1ccccc1/C=C1/S/C(=N\c2ccc(C)c(Cl)c2)N(c2ccc(C)c(Cl)c2)C1=O 409082938 UJRSADXJADCBSS-XGOSSBFKSA-N 483.420 7.427 30 40 JKEB Cc1c(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1 409085035 YQIYOWQRQCVIRW-AZXQTONSSA-N 465.666 7.833 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1Cl 409085169 YMSAMDWNDSMVFF-SKSPEIEWSA-N 495.088 7.954 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409088443 FLIWYAUIINFNJY-HEOQCTJZSA-N 455.421 6.296 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(C)c1 409103247 XOOXVLOHCMXZJB-KVSWJAHQSA-N 493.869 6.609 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)S/C1=N/c1ccc(OC)cc1 409236288 DEACNMMRRIBOPP-KVFPXDIISA-N 489.597 5.513 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S1 409239701 IMWNTTZKQRBJPE-MTJSOVHGSA-N 466.950 5.856 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F 409276358 QCZWTHVVYOTAHC-UHFFFAOYSA-N 471.374 5.294 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 409278101 CWPYPSUYPJPALP-UHFFFAOYSA-N 491.172 6.170 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 409334832 IWMMWDFSMKZZOX-ZOPFDQHPSA-N 467.528 5.057 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3cn(CCC(N)=O)c4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1 409361892 RQIHEHWUGYTPNJ-FABQOPTDSA-N 486.575 6.683 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1 1531355575 ITMVSBRYCCLYKI-DHRITJCHSA-N 495.333 5.470 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 2332243335 HXWLKAXCQLXHML-WFDNZHCQSA-N 472.710 6.062 30 40 JKEB O=C(N=C(Oc1ccccc1)Oc1ccccc1)N=C(Oc1ccccc1)Oc1ccccc1 1587445 AUAHCMDQLFFTJT-UHFFFAOYSA-N 452.466 6.134 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 2183458 UWBUAXULKYPREU-OAQYLSRUSA-N 482.759 7.720 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 2801485 MTRQDPBTYNUEOB-KDYSTLNUSA-N 476.016 6.578 30 40 JKEB COc1ccc(-c2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc3c2CCc2ccccc2-3)cc1 6296984 XVEWTTCDMFOOBR-UHFFFAOYSA-N 480.951 6.310 30 40 JKEB COc1cccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@@H]3C2(C#N)C#N)c1 8427350 IXRGUVZGMXKROK-OCBJUFRSSA-N 481.555 6.133 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 9065468 QUEWHXFEFAPEIN-ILBGXUMGSA-N 495.804 6.910 30 40 JKEB C/C(=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1nc2ccccc2n1C 9144957 KRCHRYYWFMLUAP-FDVSRXAVSA-N 471.362 5.782 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1OC 9495371 OQZWVPHQVLJGCK-MRXNPFEDSA-N 477.615 5.383 30 40 JKEB CCOc1ccc(NC(=O)c2c(/N=C/c3ccc(OC)cc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 9907668 VATZSWJMRDQQGI-PJLCQNFYSA-N 490.669 7.309 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 9972932 SJHGEUQYMBYTTD-UHFFFAOYSA-N 494.297 5.408 30 40 JKEB CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O 13370793 MPDGHEJMBKOTSU-LBWPLNRGSA-N 470.694 6.413 30 40 JKEB biogenic Nc1c(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)sc2nc3c(cc12)CCCC3 13574785 UILDACXSYDUWBN-VAWYXSNFSA-N 459.596 5.967 30 40 JKEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3F)C2=O)cc1 13879946 AISJKFHADYICOS-SQVRLAAPSA-N 495.551 5.176 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc([N+](=O)[O-])ccc1Sc1ccccn1 14007349 JTNLMDMKXMEQGO-VWLOTQADSA-N 472.570 6.363 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 16733813 QQKTZHRLNQCBRB-SANMLTNESA-N 489.568 6.026 30 40 JKEB Cc1ccc2ccccc2c1CN1CCN(c2cc(C(C)C)c(C#N)c3nc4ccccc4n23)CC1 20439654 OJSSURURDKJWCT-UHFFFAOYSA-N 473.624 6.266 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1nnc(-c2ccc(Br)cc2)o1 23983080 RYXWEPQTZLULHT-UHFFFAOYSA-N 498.406 5.456 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(C)cc2)cc1OC 35147214 IQPHZAJKWAEXTD-OQIXACFNSA-N 483.564 5.233 30 40 JKEB Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C1\C=C(c2ccccc2)[C@@](O)(c2ccccc2)C1 59334335 CDXIWLAMUFVMHH-LXJGXNFUSA-N 489.600 6.013 30 40 JKEB CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)cc1 100955021 GNVJTPDYACCVQF-UHFFFAOYSA-N 477.649 6.644 30 40 JKEB biogenic O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2[C@H]1[C@H]1C(=O)[C@H]2C(c2ccccc2)=C1c1ccccc1 101158985 VBJWZTVHAHQICF-YDPTYEFTSA-N 464.564 6.852 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1 102629378 ODTGAKUQCUQNRQ-FAJYDZGRSA-N 488.565 5.053 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C 102929986 XGXZLZCGDGDMAQ-WOOAAIBNSA-N 494.569 5.145 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118933643 PDESBZHGZFQUNA-LGGIBCJESA-N 498.792 8.555 30 40 JKEB C=CCc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc(OC)c1OCc1ccc(Br)cc1 408543575 OXMBOBVYJCBNFI-DHZHZOJOSA-N 485.334 6.140 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)o1 408721046 IZDQXYKTRCHWHT-LGJNPRDNSA-N 490.499 5.051 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OC 408757567 ABCUNKLJXWNNBY-PDGQHHTCSA-N 461.381 5.310 30 40 JKEB Cc1cc(/C=N\c2cccc(I)c2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 408851915 HHGOUMKCHBNUHW-KSEXSDGBSA-N 478.717 5.801 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1C1CCCCC1 408914309 ULEJYRBRCJMFKE-JTXWBVMGSA-N 496.676 7.765 30 40 JKEB CC(C)(C)[C@@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)c1ccc(Br)cc1 408922294 OHZVMWYPFLALAM-AWEZNQCLSA-N 493.217 5.219 30 40 JKEB C/N=C1/S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C(=O)N1C 408930152 SQKSOHCZODGSOK-FYCBZXFJSA-N 467.388 5.713 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S/C1=N\c1ccc(OC)cc1 408943128 YBGVUWWFYWLYKL-WAMJVRJTSA-N 492.572 5.664 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1cccc2ccccc12 408980519 RQSAOXZGLDPNPL-UHFFFAOYSA-N 485.587 7.309 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)S1 408991285 NGVBJUSAVFABNJ-UNOMPAQXSA-N 482.974 5.994 30 40 JKEB CCCOc1c(I)cc(/C=N/c2sc3c(c2C#N)CCCC3)cc1OC 409063708 BHEIRXDGXIWOTB-FSJBWODESA-N 480.371 5.651 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)S/C1=N/c1ccc(Cl)cc1 409078688 IZCBBESOZMDZAJ-ZQYDBVKLSA-N 495.019 7.318 30 40 JKEB COc1ccc2[nH]c(-c3ccccc3)c(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2c1 409091473 QSUJUYWXGQSMEY-LVGRRZFUSA-N 467.638 7.678 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3c(OCc4ccccc4F)ccc4ccccc34)n2)cc1 409182976 QBCHPXKQSQNCJK-OKCVXOCRSA-N 467.569 7.436 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(Cl)cc1 409207908 CLGQJHCNZWBCIP-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1cccc2ccccc12 409210594 FVONUDVDOHXKEI-OCSSWDANSA-N 488.425 7.947 30 40 JKEB Cc1ccc(COc2c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])cc1 409308258 XVLZVTYODCJLJP-UHFFFAOYSA-N 496.567 6.122 30 40 JKEB C=CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409315003 UPHZPVCQOVMFNS-AWEZNQCLSA-N 485.338 5.028 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2cccc(Cl)c2)C1=O 409356179 FLMGCIHPAXNKES-YVLHZVERSA-N 450.741 5.908 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc2cccc(OC)c2o1 409357127 JAEQQJQHNJPANU-UHFFFAOYSA-N 472.929 5.409 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(N2CCCC2)cc1F 1531138943 LACYSMMLIQYKHD-WGARJPEWSA-N 471.374 5.078 30 40 JKEB CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 729479 HHLNXRDAXAVAFQ-OLILMLBXSA-N 484.596 6.254 30 40 JKEB Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3o2)c1 2071752 CDRURIKHPFZRBT-OPEKNORGSA-N 455.739 6.984 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C 2111108 YGPLEZQXIYILAC-HHHXNRCGSA-N 494.031 6.375 30 40 JKEB C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OCC)c1OC)N(C(=O)CC)c1ccccc1-2 2114377 IACFWTZMFZYLLK-DEOSSOPVSA-N 478.574 5.058 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2C)cc1 2165306 DCIJEMCXPZNAGX-USPLRNBBSA-N 473.598 5.813 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCCC1)C(=O)[C@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F 2400029 QRFNBYZRGBGXFI-DEOSSOPVSA-N 480.502 5.065 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C#N)C1 2736338 PXISIDDUYFIIDA-CQSZACIVSA-N 465.446 6.875 30 40 JKEB CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)cc3o2)cc1 3102922 XQAOXSPNMXJEEN-DHRITJCHSA-N 460.446 6.065 30 40 JKEB Cc1ccc2sc(-c3ccc(/N=C/c4cc(Br)ccc4OC(F)F)cc3)nc2c1 3197022 HAEUFEDJLIAUNA-RPPGKUMJSA-N 473.342 7.386 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1)NCCOc1ccccc1 3668645 BFWFVKDWQFDDHZ-CVKSISIWSA-N 492.582 5.242 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(CCc3ccccc3)C1=O)S2 4092314 UETWKANMKDTEAP-GZCDXWOBSA-N 487.650 6.220 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 6073601 FDKWKFBDUKDGAG-UHFFFAOYSA-N 479.454 6.195 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1 6075268 MTGDGUCYEVGMIP-NSHDSACASA-N 463.455 7.545 30 40 JKEB Cc1ccc(OCC(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C2CCCCC2)cc1 8387643 SNOHROHNAHYULG-UHFFFAOYSA-N 489.619 7.525 30 40 JKEB CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1OC 8872363 JTNASMXCFXMSFG-YZSQISJMSA-N 455.522 5.212 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 9065779 QHBZAZGVLQJBDW-NRFANRHFSA-N 494.931 5.880 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N/c2cc(Cl)ccc2C)NC1=O 9262588 GCVARVZTROLMBT-SRZZPIQSSA-N 457.983 5.157 30 40 JKEB CCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(Cl)cc1Cl 9323872 PUDJPDDWIGECJK-KTZMUZOWSA-N 470.154 5.207 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2)cc1 9380535 SINOBMNEUAXZNG-OAQYLSRUSA-N 453.416 5.497 30 40 JKEB CCOc1ccccc1-n1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nc2ccccc2c1=O 9666562 WDQXEHRDSCBTFC-UHFFFAOYSA-N 496.548 5.133 30 40 JKEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccc(OC)cc2)cc1 9851125 ZGUZPZYNZBZJJN-XOFWUJAUSA-N 495.988 5.522 30 40 JKEB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CCCCC1)C(=O)N(CCC#N)c1ccccc1 12549952 KGDPEGKSGXBQKK-IBGZPJMESA-N 477.609 6.017 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 14069594 LDQFKWTUCXLCHE-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(F)ccc1C 14134258 NQIKPPRBJHPHGQ-UHFFFAOYSA-N 468.598 5.653 30 40 JKEB C[C@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(=O)Nc1cccc(C#N)c1 16043963 HVOVLWNJDTYYJZ-FQEVSTJZSA-N 495.652 6.518 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 20172016 ZNBWFQGHKVVQTH-HSZRJFAPSA-N 452.570 5.043 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)c1 32623148 XHHWWGNQOGIEPO-DEOSSOPVSA-N 480.992 5.288 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccs1 35164681 RNNJTEJKWHPUSD-HSZRJFAPSA-N 499.633 5.527 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645387 CUDJQOAGPUBDEK-UDWIEESQSA-N 489.811 7.117 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 59194459 RVDWEDGPPHEOEZ-OGLMXYFKSA-N 473.598 6.658 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 59433550 JQZFNULBMHNOMQ-YBFXNURJSA-N 487.368 6.201 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccc(Cl)cc1 59794915 FSYPHILSNJOZAE-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Br)cc(Cl)c2O)c1)c1cc2ccccc2o1 98087272 QRXVKVGIPUHBME-BRJLIKDPSA-N 469.722 6.557 30 40 JKEB CCCCCCCCCCC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(C)ccc1O 100943850 YOOUJMYFDBTPJT-XTCLZLMSSA-N 470.570 7.254 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2c(Nc3ccc(OCC)cc3)nc3c(C)cccn3c2=O)cc1 102420646 YBXCRBHLBMANAT-OGLMXYFKSA-N 470.529 5.073 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 102875114 GUMDYGNFEXRUFS-HOGKFDNTSA-N 464.880 5.064 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccccc2Cl)cc1 103854598 SEFGNIWNHSGWEQ-AYWGPLOBSA-N 491.927 5.152 30 40 JKEB CO/N=C1/[C@@H](C)[C@@]2(C)CC[C@@H]3[C@](C)(CC[C@@]4(C)[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]34C)[C@@H]2C[C@H]1O 104095653 BSFHYOMIEAKQTR-SUDVUUNYSA-N 471.770 7.861 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1 170414983 YIXJOUBPCVWLJP-DEOSSOPVSA-N 465.590 5.386 30 40 JKEB C#CCOC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1 226334914 QQVTYZFWHFAJOG-ACCUITESSA-N 468.290 5.213 30 40 JKEB COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(/N=N\c4ccc(C)cc4)cc3)C2=O)cc1 408529764 DCQUSJZSNHCRMP-LSTNGTEHSA-N 455.474 5.021 30 40 JKEB Cc1cccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)c1 408722006 OBOZLJYGKQMJIU-DWSOQSMHSA-N 496.610 6.565 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)S2)cc1 408755075 POZIOMOMMHPLSA-BUVRLJJBSA-N 466.566 5.480 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S/C1=N/c1ccc(C(=O)O)cc1 408798245 VNSVKAVVSWDSMS-YVQDBNNVSA-N 483.889 5.440 30 40 JKEB COc1cccc(/N=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)o2)c1 408818030 OSNRCRHPYKKDJX-MTDXEUNCSA-N 474.582 5.738 30 40 JKEB Cc1cc(/N=C\c2cc(C)n(-c3ccc(C(=O)O)c(Cl)c3)c2C)ccc1I 408850448 AGIGHCWGBJCSNL-MYKKPKGFSA-N 492.744 6.109 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c3)S2)cc1 408898229 VWIQRCSBHFSKAT-HMAPJEAMSA-N 494.956 5.468 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1O 408905708 CSTLAVMIXMDPDU-MDIFQPDJSA-N 461.499 5.113 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 408913370 QGSLFFURICEYGI-HSHJPCDPSA-N 450.563 7.047 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1C 408966877 NXLZTLVULOQQSA-BBQFQXQASA-N 489.729 7.594 30 40 JKEB COc1cc(OC)c(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc1Br 408978156 KVRYOVTWGXTUBZ-VULFUBBASA-N 485.447 7.388 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1C(C)C 409213808 VHFSYUYPCIUHPY-RRJMXWIWSA-N 473.436 6.117 30 40 JKEB C#CCOc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1 409284455 LKALLMLJYYULDV-UHFFFAOYSA-N 498.336 5.466 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1 409290628 UUPVWRDFWHPUAN-UHFFFAOYSA-N 469.501 5.422 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409297097 VXJLMQSVHWKAHO-UHFFFAOYSA-N 488.887 5.652 30 40 JKEB COc1cc(C(=O)/C(=C\c2c[nH]c3ccccc23)c2nc3ccccc3n2C)cc(OC)c1OC 585086316 WZIPZOAOZWPTIC-DEDYPNTBSA-N 467.525 5.504 30 40 JKEB O=[N+]([O-])c1cc(OC(F)(F)F)cc(Br)c1Oc1c(F)cc(C(F)(F)F)cc1F 1504250179 CBUFSANUYFVYCB-UHFFFAOYSA-N 482.077 6.345 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@H](C)C(=O)O)c2ccccc12 1531291519 RXTMARULSVTDAM-OQXNGVQHSA-N 495.377 5.155 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)CC 1531384503 IDRVMSZBPWWIKB-ADXYVXIDSA-N 486.528 5.430 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1 676090 LDCLAVIPPDXPQT-GDLZYMKVSA-N 494.591 5.881 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2c2ccc(C)cc2C)c(C)c1 2085703 IQROFHUPLPCXOC-XTGJVPKCSA-N 491.012 7.111 30 40 JKEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Oc2ccccc2)cc1 2298150 SWOZSSRDMZNQHI-UHFFFAOYSA-N 473.536 5.824 30 40 JKEB Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c1C 8405872 BEVNYSKDCWKYHA-BRJLIKDPSA-N 459.897 5.733 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nnc1-c1ccccc1 8753288 ZHMKWCOUNKUPQR-QHCPKHFHSA-N 456.571 5.612 30 40 JKEB Cc1ccc(/N=C2/S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C(=O)N2C)cc1 9264742 UUMVOQDONJHPSW-YQMYXEPDSA-N 451.595 6.540 30 40 JKEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 9323182 KUODCGBGKOTHDX-YSMPRRRNSA-N 482.580 5.386 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1 9353953 LHVARCRZJFZBQG-RUZDIDTESA-N 485.561 6.007 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2Cl)cc1 9356967 SSFSRPUTMMMCQF-FQEVSTJZSA-N 458.297 5.374 30 40 JKEB CC[C@H](C)c1ccccc1OCCCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21 9425297 FELZZOSWRXAIJO-DDBXXPGKSA-N 482.653 7.680 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1[C@@H]1COc2ccccc2O1 9713465 YAELSJHFFHQUOV-KKSFZXQISA-N 460.559 5.130 30 40 JKEB Cc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CC(C)(C)C3)c1 12462756 FUIZVHNIOPFDOC-OAQYLSRUSA-N 472.654 6.751 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccccc1 12959547 ZHYQKTKADZNEFS-HNBPTCDYSA-N 454.751 6.467 30 40 JKEB C[C@@H](Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 13575652 KMSJKRRTCZSTBH-LPQFERQCSA-N 459.596 5.519 30 40 JKEB N#Cc1c(COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cn2ccccc12 14857756 IBJHFIIBXRZYKP-QHCPKHFHSA-N 457.917 5.069 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc2ccccc2o1 15018911 IQLPNOZVMYWHHO-UHFFFAOYSA-N 469.364 5.371 30 40 JKEB CN1/C(=C\C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C(C)(C)C)C3)C(C)(C)c2ccccc21 17861715 TUGBZYMXBWQJFH-VFGJUVTHSA-N 496.651 6.423 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1 25181452 HEDLDELDULIUDI-VWLOTQADSA-N 499.051 5.916 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3Cl)c2c1 35164185 VGVQVTNQLMGMCI-QHCPKHFHSA-N 492.984 5.712 30 40 JKEB CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 95346031 GCGPCCBFTOUOSH-ZFFOCMCDSA-N 468.770 7.802 30 40 JKEB biogenic O=C1[C@H]2C3c4ccccc4C(/C=N\c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 100038046 LGVWGRGISXMAHR-MLFJSMDESA-N 454.529 5.640 30 40 JKEB C/C(=N\c1ccc2c(c1)C(=O)c1ccccc1C2=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370445 KIDLUJWSWLOBKG-KCSSXMTESA-N 484.511 5.612 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 102175295 AKPKHVMCZDRDIH-IUKMQXEJSA-N 490.987 5.700 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccccc2)/C1=C(\O)c1ccco1 102865886 DLWGMUGENFUQFV-LFVOPCPISA-N 475.551 5.050 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 102885387 JNZMVXIHSNDMCL-ZHHPLPSFSA-N 458.470 5.144 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3[C@H]4c5ccc(cc5)[C@@](/C=N/c5ccccc5)(c5ccccc54)[C@@H]3C2=O)c(C)c1 253578419 YHSLTACSRZEZQB-KEGMXZPUSA-N 482.583 6.257 30 40 JKEB C=CCOc1c(Br)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OCC 408556971 LHMFLMNNRBGQFI-HXUWFJFHSA-N 468.800 5.845 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702391 BFXBKUCSSLQDFI-OAQYLSRUSA-N 472.379 5.151 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2cc(Br)ccc2O)sc2c1CCCC2 408779531 XUKRKKBVRKWSBS-WGARJPEWSA-N 469.404 5.776 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 408784587 VJRBZILETWIKBX-YNMQQHPQSA-N 491.056 6.810 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(C)cc1 408813070 DQDQOPOROXCRHY-ITYLOYPMSA-N 485.605 6.942 30 40 JKEB COc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccccc1C#N 408814543 ZJHUCRHDBFZEAR-UHFFFAOYSA-N 490.992 5.871 30 40 JKEB O=C(Cn1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)c2ccccc21)N1CCOCC1 408962534 SUGPNDAAWLBNBL-UXHLAJHPSA-N 463.537 5.664 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc(Br)c1)c1ccc(C)cc1 408973346 LXRLBVRDKGFOQH-WINMZROPSA-N 462.391 5.525 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(-c4cccc(F)c4)o3)SC2=Nc2ccccc2)cc1 409015507 ZYAQJRHBQYIVMV-ZHWKOZAQSA-N 484.552 6.899 30 40 JKEB Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)o2)cc1Cl 409035135 IVUWHMDCDIPWIE-OQXJXCHTSA-N 492.962 6.135 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409047769 PKFYFQANFRDTTO-WOJGMQOQSA-N 462.752 5.351 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1Br 409056030 QSIKDRZIDJHDRT-UVTDQMKNSA-N 475.202 5.613 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)c2C#N)C1 409081950 QYYVBKRZAFJDHD-HGNFZYRHSA-N 497.491 8.407 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OCC)c2)C1=O 409106594 OFJJRWBWANAUDM-HZHRSRAPSA-N 479.985 6.693 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2C#N)C1 409163592 UNYUJVTVVNTDFG-OSGIAPPUSA-N 488.657 5.335 30 40 JKEB COc1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccccc2)cc1 409201278 LETOWDVJJQSRFJ-YDZHTSKRSA-N 461.153 6.763 30 40 JKEB COc1cc(/C=N/Nc2ccc(Br)cc2)c([N+](=O)[O-])cc1OCc1ccccc1 409202978 UPHYDAUQYPCOIF-YDZHTSKRSA-N 456.296 5.391 30 40 JKEB Cc1ccc(NC(=O)COc2c(Cl)cc(/C=N/c3cc(Cl)ccc3C)cc2Cl)cc1Cl 409214354 XOMFQGMXESGVTB-IPBVOBEMSA-N 496.221 7.685 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)CC)c(Cl)c1 409287993 BMYYYZSTDNSZGG-LBPRGKRZSA-N 497.220 6.088 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Sc1ccccc1 409288420 HFPFIGOBHYWKSU-UHFFFAOYSA-N 464.388 5.755 30 40 JKEB Cc1c(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409337737 ZMPYEPAPRRTQKZ-ZDYYVWHCSA-N 464.015 6.526 30 40 JKEB C=C(C)COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1 524731743 JAZAIZSBPPBOEG-MHZLTWQESA-N 483.612 5.843 30 40 JKEB biogenic COc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 1440993 RJXIMBNYVRMDJK-UOODYVSWSA-N 469.563 5.056 30 40 JKEB COc1ccc(OC)c(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)c1 2104035 LIGJWIRNMPKUQD-XRKKSIEBSA-N 452.482 5.791 30 40 JKEB O=C1C(=Cc2ccc(OC(=O)N3c4ccccc4Sc4ccccc43)cc2)C(=O)c2ccccc21 2224805 BHSUQDKENANHDC-UHFFFAOYSA-N 475.525 6.951 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2270210 AWKPWHBALQQCJA-UHFFFAOYSA-N 456.655 6.763 30 40 JKEB Cc1ccc(/N=C(/NC(=O)N2c3ccccc3Sc3ccccc32)Nc2nc(C)cc(C)n2)cc1 2299982 YFUIPKUEEXMVDC-UHFFFAOYSA-N 480.597 6.514 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2C1=O 2401484 BFZRUORGFSTFCI-KSEXSDGBSA-N 466.873 5.201 30 40 JKEB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2cccc(Cl)c2)cc1 3428536 DYZMKKGHKJCYPH-UHFFFAOYSA-N 489.988 5.589 30 40 JKEB Fc1ccc(Nc2nc(N/N=C/c3cccc(Cl)c3Cl)nc(N3CCCCC3)n2)cc1 4118879 RMCHJANYBAFWDH-DHRITJCHSA-N 460.344 5.497 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3)sc2c1 8837567 XVSVXHMDPJAETB-HXUWFJFHSA-N 462.552 5.539 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCCCC)cc2)cc1 8838121 MRXBBHPIMNPLJM-LMSSTIIKSA-N 454.570 6.673 30 40 JKEB C=CCn1c(SCc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)c1-c1ccccc1 8857050 AHUVWNNOSYDSNW-UHFFFAOYSA-N 450.529 7.714 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2cccs2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 8951413 HTGBNFHOWQOWDW-UMXKZIAQSA-N 475.448 5.751 30 40 JKEB CCN1C(=O)/C(=C\C=C2/Sc3c(ccc4ccccc34)N2CC)S/C1=N/c1ccccc1Cl 9082921 LIKDLVVQWITXJD-MVIJHZAWSA-N 492.069 7.434 30 40 JKEB Cc1ccc2cc(/C=N\Nc3nc4ccccc4c(=O)n3-c3ccccc3C)c(Cl)nc2c1 9354567 IRYCEFFBGLBISJ-MBTHVWNTSA-N 453.933 5.650 30 40 JKEB O=C(/C(=C(\S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1cc(Cl)ccc1Cl 9403866 MXMFIALRVUUSBZ-UHFFFAOYSA-O 468.332 5.933 30 40 JKEB O=C1/C(=C/c2ccccc2Cl)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 9420354 AHOQKQYVQPPTLQ-ONUIUJJFSA-N 467.908 7.293 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c2cc(OC)ccc21 9422709 YFBKASYTWLJFTL-LGJNPRDNSA-N 453.494 5.814 30 40 JKEB N#Cc1ccsc1NC(=O)COC(=O)Cc1csc(-c2cccc(Oc3ccccc3)c2)n1 10418867 UZBOFSZKOWRUOQ-UHFFFAOYSA-N 475.551 5.260 30 40 JKEB C=C1N(N(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=O)O[C@]1(C)CC(C)(C)c1ccccc1 12402019 VSIYHFHNZYIFKG-GDLZYMKVSA-N 468.553 5.977 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1OC 12579007 GQMXPBXJUDHGGP-MZJWZYIUSA-N 476.920 5.354 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 12871047 VATQYYFSJMNJAL-VIAZZHLHSA-N 482.749 7.775 30 40 JKEB biogenic Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1 13371235 MILGSYZECZAWSZ-RPPGKUMJSA-N 474.800 7.589 30 40 JKEB N#Cc1c(/C=C/c2ccccc2OC(F)F)cc(-c2cccc(F)c2)n2c1nc1ccccc12 14361461 SGJJLEISVXTBTP-OUKQBFOZSA-N 455.439 6.937 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)ccc1OC 14399134 RGXRGMCSRZQBNA-UHFFFAOYSA-N 450.560 5.094 30 40 JKEB N#Cc1ccc(CSc2ccc(Sc3ccc(SCc4ccc(C#N)cc4)cc3)cc2)cc1 16401875 JPUKQGCMOIUTRK-UHFFFAOYSA-N 480.683 8.166 30 40 JKEB Cc1ccc(-c2cs/c(=N\N=C3\CSC(=O)N3Cc3ccccc3)n2-c2ccccc2)cc1 17140948 GRRWXPNJFUDFPW-FRUUGIBISA-N 470.623 6.097 30 40 JKEB Cc1ccc(/N=C(N[C@H]2CCc3ccccc32)/C(=N\c2ccc(C)cc2)N[C@@H]2CCc3ccccc32)cc1 17154921 KPDXNJQSGHYNGS-MEKGRNQZSA-N 498.674 7.618 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1 25181399 UPIVKOXHWKAGKP-QHCPKHFHSA-N 473.013 5.804 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 58884152 FRGLRGZTQTVMAV-UJBXUPAJSA-N 483.355 5.669 30 40 JKEB CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC 70692174 CSVZSMFHQJLUNU-DHTPLPAHSA-N 462.634 5.990 30 40 JKEB biogenic CCCCCCCCCCCC[N+](CCCCCCCCCCCC)=C1SCCS1 73241833 PRCFEKWNXCWNGA-UHFFFAOYSA-N 456.870 9.677 30 40 JKEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 101314033 QXGYAGKMZMTBIU-ZHHPLPSFSA-N 486.549 5.643 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102928265 NCAUUKMCGYIGRE-MRJHHRETSA-N 494.931 5.724 30 40 JKEB CCCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1c(C)cccc1C 102961256 GAFMJIINGRMUFV-PLUZNQJPSA-N 497.970 6.346 30 40 JKEB CCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)Nc1cccc2cnccc12 104139791 RSXOEXIRPIZBHO-DKUDOZJNSA-N 466.666 7.912 30 40 JKEB C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118927118 VGTIQIQOBZXZAI-JAEIIMLZSA-N 452.679 6.586 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 408530813 NMKNTCHXTKPICL-HMAPJEAMSA-N 493.972 5.258 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2cccc(F)c2)c(I)c1 408595975 YJIWZKWQCULJPD-LGJNPRDNSA-N 486.284 5.432 30 40 JKEB CCCCOc1ccc(/C=N/c2nc(-c3ccc(OC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408723221 RJIZJFQXDLGQJZ-MTDXEUNCSA-N 487.581 7.323 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)c2C)cc1C 408738528 LKIVVAVRSDHIDQ-FMCGGJTJSA-N 450.007 6.564 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)cc(Br)c1O 408749525 QGKPARFRCAWNJT-VIZOYTHASA-N 488.190 5.752 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408753397 PGAJWZNHAVRCFD-DEDYPNTBSA-N 467.591 6.095 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S1 408845832 LREFFPMHCWOVAP-IWIPYMOSSA-N 460.555 5.483 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)S/C1=N\c1ccc(C)cc1 408909457 CZCYTFZTPCQWKF-WOGIJUAISA-N 450.607 7.704 30 40 JKEB C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 408927904 YEIVITLERUJURH-UHFFFAOYSA-N 486.406 5.456 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccccc4Br)c3C)S2)cc1 408997633 NQAQEACNCDNRMY-FYJGNVAPSA-N 482.403 5.757 30 40 JKEB N#Cc1ccccc1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)o1 409006633 JUWRDPGMNIUCHR-UHFFFAOYSA-N 459.461 5.402 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)o1 409060977 AUIQFUUAQOTMLG-PEOCZFDFSA-N 463.471 5.095 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1 409066961 OHBBZUDZGFALNT-HIWRWHBISA-N 498.936 7.186 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)c(O)c(Br)c3)c2C#N)C1 409083700 WAFPXFHJASOADB-ZCUUTASWSA-N 496.268 6.752 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 409086617 FPRYNVDBRJNJIU-JLPGSUDCSA-N 484.349 6.526 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 409177892 CTJKDVWDOLAORZ-MVNWGHDYSA-N 470.956 5.603 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)cc(Br)c2OCc2cccc(F)c2)c1C 409202003 PZWSUOKAONHESP-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3C)o2)S/C1=N/c1ccc(OC)cc1 409246288 AKOLGJMGRAUNPE-CMNMZUORSA-N 476.554 5.674 30 40 JKEB Cc1ccc(CN2C(=O)N/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 409250266 WSXZNXZPQARHTF-CVKSISIWSA-N 460.537 5.271 30 40 JKEB CCOc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409279923 IVOKFLANRLJHEB-UHFFFAOYSA-N 478.390 5.891 30 40 JKEB C=CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409281281 CWPIFQURSNDSJU-UHFFFAOYSA-N 490.346 6.564 30 40 JKEB Cc1c(Cl)cccc1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409284837 VJNYBMCISGNQEC-UHFFFAOYSA-N 483.797 5.719 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc2ccccc12 409359833 NSCNZKCGKHEJES-UHFFFAOYSA-N 474.586 5.244 30 40 JKEB C=CCn1c(C)c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531234056 FHGRKBLABBHRDK-ZXSUQFSISA-N 477.406 6.004 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)c(N2CCCC2)cc1C 1531235821 CBTHFBYFZLOWBQ-JVWAILMASA-N 481.438 5.601 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 878320 PIGICHOWYLYORL-QHCPKHFHSA-N 479.418 6.000 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 1022901 XBIAHJGVHKBAMH-HXUWFJFHSA-N 456.464 5.050 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2)cc1 1413491 KCFWNLTVCFJWSH-AREMUKBSSA-N 482.536 5.006 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)cc(OC)c1OC 1434782 COGPFKUTHOWVOQ-KUNJGFBQSA-N 492.522 5.970 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(=O)O)cc3)c2C#N)cc1 2061337 KWZOOYNLKKPBEN-UHFFFAOYSA-N 495.560 5.725 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccccc1CC 2081709 IFKZHGLLENXPLV-LZCFDDQJSA-N 491.012 7.002 30 40 JKEB CC(C)N(C(=O)CC(C#N)(CC(=O)N(C(C)C)C(C)C)c1nc2ccccc2s1)C(C)C 3362186 UUBJXPHDGOIMMS-UHFFFAOYSA-N 456.656 5.129 30 40 JKEB CCCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4059656 BWRPEMGQBCRJFN-SANMLTNESA-N 459.586 5.823 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccco2)nc1SCC(=O)Nc1ccc(Br)cc1 8934354 QEDAIRVTOAWEST-UHFFFAOYSA-N 490.382 6.374 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9007867 CQRCMEXGGVGVTJ-JOCHJYFZSA-N 490.968 6.050 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@H]2c1ccccc1Cl 9111078 RYDUUQIVBOTWQE-SANMLTNESA-N 456.973 6.793 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9185146 XCRLPRJHBTYBQX-QHCPKHFHSA-N 460.961 5.811 30 40 JKEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)nnc1-c1ccoc1C 9209045 VUDWNVOQTANKLB-UHFFFAOYSA-N 478.553 5.016 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 9453075 ZRSNIRDJQNIPCD-DEOSSOPVSA-N 470.456 5.697 30 40 JKEB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3SCC#N)nnc2-c2ccncc2)cc1 9582883 BDMHPNYAJWAQTO-UHFFFAOYSA-N 486.626 5.238 30 40 JKEB C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 12818516 KKPISEZXLHGDND-HXUWFJFHSA-N 497.020 5.012 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)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 12868131 XXCPTCZYFSRIGU-BCSURIDZSA-N 468.722 7.386 30 40 JKEB biogenic COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c1C 13880897 YSBDLDHCBCHIJQ-NHDPSOOVSA-N 466.494 5.042 30 40 JKEB C=CCN(C(=O)CSc1nnc(C)n1C1CC1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 14180497 MYOPSKYEWMHCME-UHFFFAOYSA-N 480.446 5.663 30 40 JKEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 16035511 NRNINQUDBWVTOW-UHFFFAOYSA-N 479.561 6.130 30 40 JKEB O=C(Nc1sc(N/N=C/c2ccccc2Cl)nc1-c1ccccc1)c1ccc(Cl)cc1 16751710 RAQQWZQANQEBIB-VULFUBBASA-N 467.381 6.815 30 40 JKEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccco3)CC2=O)N1 20058942 QKXVGKOVOJTCIG-FYSMJZIKSA-N 459.933 5.328 30 40 JKEB C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38429748 LVLLALCJVJNGQQ-PCYSJUIESA-N 454.695 6.427 30 40 JKEB CCCCCOc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(-c3ccccc3)s2)cc1 59484308 LHQVUYHRJGGFNM-ZTKZIYFRSA-N 455.627 7.801 30 40 JKEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(Br)ccc2O)ccc1O 100057418 GZHARWXYZUYVDT-ZMOGYAJESA-N 452.308 5.324 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)[C@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100741152 GDIYHZZQTFJOHE-LOSJGSFVSA-N 464.687 6.791 30 40 JKEB biogenic Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 101071464 XHAZKHVAWNGMKP-QFIPXVFZSA-N 462.391 6.144 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102509513 JZRMJIDXWHWRGC-COUQNMRISA-N 488.540 5.687 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)o2)cc1C 102708392 JFEPAEMFIVCECP-COUQNMRISA-N 488.565 5.758 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 102726801 ITRCLWAUMNRYQU-AYWGPLOBSA-N 470.550 5.494 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c1 102875818 JMSAYCOEFLKIAR-VROXFSQNSA-N 494.830 5.163 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3cn(Cc4ccccc4Cl)c4ccccc34)S2)c(C)c1 107093841 CRDKKGIUIBEANU-AFUMVMLFSA-N 472.013 6.851 30 40 JKEB O=C(Oc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1 108312238 UYWZTBRLXJKYKU-RDRPBHBLSA-N 490.475 5.073 30 40 JKEB O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1ccc(Cl)c(Cl)c1 215721427 ZPDAFLFPSPZXOJ-OPEKNORGSA-N 450.778 6.523 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N/c4ccccc4)N(CCCOC)C3=O)cc2C(C)=CC1(C)C 223473198 SZBZKNLRIIFMIA-KTZYNWJXSA-N 475.658 6.349 30 40 JKEB C=CCOC(=O)c1cc(I)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 226327262 QAPIFPUULBIXLB-UHFFFAOYSA-N 493.124 5.528 30 40 JKEB CCC(=O)Nc1cc(N(CC)CC)ccc1N=Nc1c(Br)cc([N+](=O)[O-])cc1C#N 256277136 IGUCIQQRHZUQKG-UHFFFAOYSA-N 473.331 5.839 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1c(OCc2ccc(F)cc2)ccc2ccccc12 408527392 AGZNBJANTYZIQH-XYGWBWBKSA-N 454.526 6.450 30 40 JKEB C=CCOc1c(Br)cc(CNc2ccc(Br)c(Cl)c2)cc1OCC 408557797 OVMULNGFZFHXGD-UHFFFAOYSA-N 475.608 6.441 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 408740651 HVADSWZTCZRAPN-WQRHYEAKSA-N 459.752 6.254 30 40 JKEB CCOc1c(Cl)cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OC 408753581 JNWUTNLPHCWQJS-YVLHZVERSA-N 495.826 6.018 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1 408780713 IURZWHJJEZWKBA-WAMJVRJTSA-N 450.567 6.298 30 40 JKEB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S1 408813519 UMBQIIVAYYOANU-UHFFFAOYSA-N 476.965 5.562 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(C)c([N+](=O)[O-])c3)C(=O)N2CCc2ccccc2)cc1 408913732 RJWJWYZNTRDXDF-UINIZAEWSA-N 457.555 6.058 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)c1O 408930181 SZYHLTLSHHPIIM-INCSMEFSSA-N 496.589 5.313 30 40 JKEB COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(Br)cc1 408934439 ASFCJKHQDVBXGS-VIZOYTHASA-N 481.140 5.115 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N\c3ccc(I)cc3C)c2C)c(C)c1 408935187 MVRRUOLWZVVNDQ-MXAYSNPKSA-N 486.353 5.853 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1 408962095 PUIUUQBISGJTBJ-ZVHZXABRSA-N 457.530 5.729 30 40 JKEB C=CCc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(OCC)c1O 408995034 KXHXYNXMZFWISD-UXHLAJHPSA-N 474.626 6.140 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409033578 FQVCQDGTLMCOGS-UHFFFAOYSA-N 496.604 5.326 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)nc1 409066565 PAEPBQRURSTDEZ-KLPHOBTLSA-N 490.312 7.585 30 40 JKEB Cc1cc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc([N+](=O)[O-])c1C 409088962 LFILRHNQHWMNBX-UETRGQPKSA-N 461.587 7.306 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(=O)N1CCCC1 409173795 KHORCHSDBYWFHW-SAOCZUBPSA-N 493.673 5.921 30 40 JKEB COc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1 409198927 AHEATYIWNJBWTO-YDZHTSKRSA-N 480.767 5.629 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1 409201326 LOMRENAAZMAPHV-IFRROFPPSA-N 461.537 5.387 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccc(OC)cc4)N(CC)C3=O)o2)cc1 409232629 APIZDIMRDXCUHN-NEWZVLFWSA-N 476.554 5.756 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S/C1=N/c1ccc(F)cc1 409244842 JJNBKYQRFXPGJC-SHXKHAJYSA-N 489.572 5.776 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)S2)cc1 409247113 BWUWTTFUXGGLJU-PCLIKHOPSA-N 455.558 6.283 30 40 JKEB Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409278944 FQAFTYBJKYQNAV-UHFFFAOYSA-N 482.584 5.741 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 409291618 DGFBZDRUXARPAV-UHFFFAOYSA-N 475.346 5.470 30 40 JKEB CC(C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409294295 ODCOXLBPSJUKQN-UHFFFAOYSA-N 487.354 5.034 30 40 JKEB C=CCOc1ccc2ccccc2c1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O 409318248 UMFQXTXBFUSWBQ-UHFFFAOYSA-N 476.374 5.712 30 40 JKEB Cc1ccccc1Oc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1 409377422 HJHCDQJKMBROOF-KBVAKVRCSA-N 488.946 7.348 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc(Br)c1OC 409387254 OZCFSMPAIHDQOP-BRJLIKDPSA-N 467.275 6.202 30 40 JKEB C[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]3(C)CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)CC[C@@]43C)[C@H]2[C@@H]1C 1529045336 YIMHGPSYDOGBPI-POFRGEOLSA-N 470.694 6.269 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 1414740 PJSBFSQZRGQXFT-XMMPIXPASA-N 458.464 5.267 30 40 JKEB CCCCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 1595474 HWIGRNVHTIMRAY-QFIPXVFZSA-N 482.621 5.245 30 40 JKEB biogenic CCOc1ccc(C2=C(/C=N/c3ccccc3OC)[C@@H](c3ccccc3)c3ccccc3O2)cc1 2054283 CFOPAGBUGQATDM-IMASQNRCSA-N 461.561 7.432 30 40 JKEB CC/N=C1\S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1CC 2076378 RUCZDWRXGMMDHO-BVZCYNNPSA-N 458.414 6.309 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O 2116404 YBQFPEDZLHIDPP-UHFFFAOYSA-N 498.000 5.151 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC)C2=O)cc1C 2228643 QQIHVAWNMSRSNP-KQWNVCNZSA-N 475.639 6.024 30 40 JKEB CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/c1c(O)ccc2oc3c(c12)CCCC3 2589667 YYBFKKZWZQEFAO-CCVNUDIWSA-N 459.567 6.981 30 40 JKEB N#Cc1c(CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc(=O)n2c1[nH]c1ccccc12 2629489 VEIXPUXYKSRVCU-UHFFFAOYSA-N 492.539 5.332 30 40 JKEB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C(C)C)cc4)nc4ccccc34)c2C#N)C1 2754754 OQJQTJZHBHYURK-IBGZPJMESA-N 479.649 7.726 30 40 JKEB O=[N+]([O-])c1ccccc1/C=C/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1 3088003 WZNRPKUHSWJHGA-HRLJDNPUSA-N 495.276 6.423 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)cc1 3666026 VSSFZQWXOCEFRI-XMMPIXPASA-N 458.602 5.538 30 40 JKEB 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 4095975 QGWDYPREORDRIT-LPXJIFNVSA-N 468.678 6.621 30 40 JKEB biogenic,in-vitro COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 5221273 RMIVRCBSQPCSCQ-ZQKANBAXSA-N 484.721 6.501 30 40 JKEB in-man C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc2ccccc12 8384665 BZGCTRIDEXCQDG-AQTDBHCXSA-N 494.414 5.749 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3 8432060 QPIOZWNWEFEHSK-IBGZPJMESA-N 498.758 7.669 30 40 JKEB CCOc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)cc1 8435508 GJSHYDAZIOMTMD-WYMPLXKRSA-N 482.290 6.020 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9045248 NTEGNWBEIRBWBE-JOCHJYFZSA-N 474.513 5.617 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F 9088083 KAQHKHONBLNAAU-JPZYQRIQSA-N 482.599 7.307 30 40 JKEB C=CCN1C(=O)[C@]2(Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c2ccccc21 9309956 AQCCSAAHTUIMHO-JYFHCDHNSA-N 486.369 5.378 30 40 JKEB N#C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2ccc(Br)cc2)cs1 9404402 TWIWGEYTHGJQGZ-JFLMPSFJSA-N 485.716 6.585 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2ccc(F)cc2)cc1 9427603 KRFZFSDNGSZDHG-PBBNMVCDSA-N 482.555 6.145 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9470732 OGEAHJQEZLZIOG-HSZRJFAPSA-N 464.493 5.474 30 40 JKEB CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(Cl)cc1 9483265 GJFGOOICPLLQPQ-NRFANRHFSA-N 451.998 5.310 30 40 JKEB CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 9805247 CTIFPUJIPYLEFK-LGGPFLRQSA-N 454.570 6.464 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1OC 11869634 BCKCHYPFMWJEAV-JJFYIABZSA-N 481.298 5.302 30 40 JKEB Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1 12040696 XQSDGSLTAANWFJ-AZPGRJICSA-N 469.587 6.199 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2O)n1)c1ccccc1 12362641 OAKNVYQDMHBQJW-LQKURTRISA-N 459.347 6.115 30 40 JKEB COc1cccc(/C=C2\C[C@H](C)Cc3c2nc2ccccc2c3C(=O)Nc2ccc(C#N)cc2)c1OC 12596112 UUIFTTMWPPOQGP-WXNAFCGMSA-N 489.575 6.499 30 40 JKEB COc1ccc(CN2Cc3cc4cccc(C)c4nc3S/C2=N/c2cc(C)ccc2C)cc1 13511084 QOXJWRRTWHAWSS-ZQHSETAFSA-N 453.611 6.964 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567802 NUFJCLRMWDKWQU-MRXNPFEDSA-N 469.965 5.530 30 40 JKEB CC1=NN(c2ncc(-c3ccc(Br)cc3)s2)C(=O)/C1=N\Nc1cc(Cl)ccc1C 13940639 DLNRSEKFWFQWSD-BWAHOGKJSA-N 488.798 5.725 30 40 JKEB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 14271527 QBWJJNLGKHEDIC-CQSZACIVSA-N 456.593 5.114 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3cccc(O)c3)sc2c1 16736708 MYHUOTFGMQAZGS-CWSBKQHBSA-N 468.534 5.493 30 40 JKEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccco2)cc1 18207981 RVLSHSCGASENCK-HZYJKNPPSA-N 469.950 5.102 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)cc1C 18255044 CJSIALXWDZMCRZ-JJFYIABZSA-N 453.970 6.395 30 40 JKEB COc1ccc(CN/N=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1OC 20196642 BYRBVFMPKKUHOP-LQKURTRISA-N 458.518 5.047 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OCC)cc3)c2C)S/C1=N/c1ccccc1 22567367 SZSBEWYCRODKTF-IXTCTEKTSA-N 459.615 6.507 30 40 JKEB COc1ccc(Br)c(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1 23380887 RLYMLGNHDPEPCB-UHFFFAOYSA-N 458.396 5.431 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4cc(C)ccc4C)ccc3C2=O)c2cc(OC)ccc21 28182562 HOQSVUFVXDNLJK-QDTIIGTASA-N 453.538 6.482 30 40 JKEB CCN(CC)[C@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)C)cc1 35671599 DBZLXEWUTZOQFM-XMMPIXPASA-N 467.013 6.397 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 36245404 QQMFREJKLIYYHY-BLEOTABNSA-N 481.533 6.659 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccccc3O[C@@H](C)CC)C(=O)N2c2ccc(CC)cc2)cc1 59104638 RGXXSALXJXEXBN-DUDOXOQPSA-N 484.665 7.797 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 59105886 CURJITGIDONNNT-LPYMAVHISA-N 479.489 5.213 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1[N+](=O)[O-] 100287147 HAFUYOSLPDGRPD-MZURAFEFSA-N 455.511 5.679 30 40 JKEB COCN1C(=O)/C(=C\c2cc(Cl)c(OC(C)C)c(OC)c2)S/C1=N\c1ccc(OC)cc1 100360958 RMRGVCHGKOMHAC-GYOQDEGTSA-N 476.982 5.352 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)S/C1=N/c1ccc(C(=O)O)cc1 100937936 UXLYKCHQHDKIKE-ZQQCWGMFSA-N 478.957 5.851 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCC)cc2)cc1 102054819 SETDHSMBNDZPFC-UHFFFAOYSA-N 468.678 8.775 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccc(F)cc2)N(CCC2=CCCCC2)C1=O)Nc1cccc([N+](=O)[O-])c1 102961893 JLPWMUAVGWZRGS-FPCFPJRVSA-N 496.564 5.585 30 40 JKEB O=C1C(Nc2ccc(Cl)cc2)=C/C(=N/S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 103321558 AIBMCWTWRJJHBP-OLFWJLLRSA-N 472.953 5.864 30 40 JKEB CO/N=C(/C)[C@H]1[C@H]([C@H](C)[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913382 HMHVRHXNTPHLFZ-SBPFSIKPSA-N 460.615 5.411 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O 118916152 SUURMYYZEKZULM-IKNRUUSUSA-N 462.552 6.551 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H]4OC(C)(C)O[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 123246045 AAJXVQUPOZZQLH-UNOVSHCQSA-N 458.727 7.369 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1 226334490 LPXOSZWSDFPADZ-UXBLZVDNSA-N 499.142 5.375 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 226669154 KZFCFRZONSOCFZ-RXVFBAOASA-N 490.390 5.383 30 40 JKEB CCCCCCCCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 408538872 CTWSKYOVRXCZQL-FXBPSFAMSA-N 499.405 5.855 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408604607 VSTHZYDTPYBTNF-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408622292 VNOAGUPCCDRUTC-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB O=C1/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)S/C(=N\c2ccccc2)N1c1ccccc1 408721748 YAQANJKMCBPZPW-WXUMLGSOSA-N 462.443 5.017 30 40 JKEB COc1ccc(COc2ccc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)cc2OC)cc1 408739503 WYOHSZKVDTUESK-OYKKKHCWSA-N 495.000 6.136 30 40 JKEB O=C1/C(=C\c2ccc(Cl)cc2Cl)S/C(=N\c2ccccc2)N1CCc1ccccc1 408906427 BKSZBPNHBMMUMP-VBMYQUNLSA-N 453.394 6.840 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4cccc(C)c4)cc3)C(=O)N2CC(C)C)cc1 408912261 MQRSPBXHDMLMMW-KWUUABPOSA-N 470.638 7.142 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N\c1ccc(C)cc1 408915344 ZSHIWCSZGHBTPM-GBFPDZJZSA-N 476.605 6.494 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)o1 408961518 MUTNCCSFTOSIBX-OBBBTXPFSA-N 497.370 5.950 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)c(OCc3cccc(F)c3)c(Cl)c1)C1=C(CCCC1=O)N2 409045778 HNCGBTKJEYQMLS-UHFFFAOYSA-N 486.370 6.413 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C(=O)O)cc1 409058642 UKVCKIVJMPJZBO-PGBYLALNSA-N 463.471 5.177 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(C(=O)O)cc2)c1 409075073 SZLZFDJVZNBYAZ-UHFFFAOYSA-N 499.607 5.937 30 40 JKEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)C1=O 409083758 OPIAFNPTKSQXAR-KQWNVCNZSA-N 487.577 5.377 30 40 JKEB COc1cccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1OCc1cccc(C(=O)O)c1 409099193 QUEGHGUPXIWJSF-KKMKTNMSSA-N 489.406 5.345 30 40 JKEB O=C(O)c1ccc(COc2ccccc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409106559 MRRBQNFKRLAFSZ-RPPGKUMJSA-N 459.380 5.337 30 40 JKEB CCOc1ccc(/N=C2/S[C@@H](Cc3ccc(OC)c(Br)c3)C(=O)N2CC)cc1 409146832 UXGWTOLNOMYZGN-KFGJJWJMSA-N 463.397 5.051 30 40 JKEB CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)NCc3cccs3)c12 409148302 YAYVDQAIEOHASO-UHFFFAOYSA-N 454.551 5.044 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409209818 JEOOQLOPOWLRSU-KKMKTNMSSA-N 464.827 7.127 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 409215051 ZJBWDDCZBLHVKW-AFUMVMLFSA-N 464.370 6.219 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409217887 YBBVXXXGZZTOGW-RWPZCVJISA-N 450.966 6.432 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(N2CCCC2)cc1F 409290626 UTHYXSDFAXQGJQ-UHFFFAOYSA-N 486.934 6.085 30 40 JKEB COc1cc(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1O 409296228 QBDUVGILEKXMMX-UHFFFAOYSA-N 490.313 5.169 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc12 409319125 ALZCCLYFGLVZRH-MRXNPFEDSA-N 489.373 5.610 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409361550 DDYDEPIYTWHEGZ-XMMPIXPASA-N 491.661 5.193 30 40 JKEB O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)c2c(ccc3c2O/C(=C\c2ccccc2OC(F)F)C3=O)O1 524734439 FHHYVBKSIKDHII-BCUAHEQISA-N 479.391 5.253 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccccc1F 1531303624 NIYODRDNBZOQFC-IXORVSQSSA-N 467.342 5.485 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccccc2F)c(Cl)c1 1531383565 LGSYTPIIZKLHSZ-KBVAKVRCSA-N 483.930 6.317 30 40 JKEB COc1ccc(-c2c(C#N)c(SCC(=O)NCCc3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1 630301 HSAUKGGCQIRTKS-UHFFFAOYSA-N 499.636 5.235 30 40 JKEB CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccccc2)cc1 685695 KSXUUEVWOWFWOE-WBBHLRKXSA-N 479.624 6.453 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 856598 KTWFTMYZABQFJW-WRHNGFHOSA-N 486.568 5.701 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O 1004415 VSPVYCQSKKNPHF-ZMSDRGEISA-N 493.972 5.021 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2C)cc1OC 6444577 JMUZRNSKQDNQKI-CCLHPLFOSA-N 475.585 5.325 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 8817515 BCBJAUNQTNSUMP-LJQANCHMSA-N 489.380 5.858 30 40 JKEB COc1ccc(-n2c(SCC(=O)Nc3c(C#N)oc4ccccc34)nnc2-c2ccccc2)cc1 8826213 JLGDVDRGSHYACZ-UHFFFAOYSA-N 481.537 5.292 30 40 JKEB Cn1cc(/C=C2/Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c2ccccc21 8993617 XXXGVNYGRZCXNH-RDRPBHBLSA-N 486.527 7.132 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 9042536 UIQZGLNZLVJEKH-NRFANRHFSA-N 494.931 5.880 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)nc2scc(C3CC3)c2c1=O 9315844 KBDRVSHAEIJHRD-QRWLVFNGSA-N 465.644 5.196 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccc([N+](=O)[O-])cc1 9328834 ADGSSFRLXAACNP-UKWGHVSLSA-N 456.237 5.737 30 40 JKEB CCC[C@H]1[C@@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1 9354124 BKJQDSATKUPWJM-VZNYXHRGSA-N 455.598 5.679 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9358875 YQPZTSFHTWOWBN-HHHXNRCGSA-N 484.596 5.766 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nc2ccccc2c1=O 9666433 PXSLSCWXPOBCNY-ZDUSSCGKSA-N 484.553 5.104 30 40 JKEB Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2cccc(I)c2)S1 9907469 PBYWDKUDBZOXCZ-NVNXTCNLSA-N 454.720 5.145 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)cc1 12360459 MNLSRZBXHOWSPN-CIAFOILYSA-N 451.489 5.710 30 40 JKEB CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 12555256 ASTKLSQBCCGYOG-VWLOTQADSA-N 483.641 6.201 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(Cl)c(Cl)c2Cl)c([N+](=O)[O-])c1 12562367 WWGUYACFAAJKOM-SSDVNMTOSA-N 493.800 5.422 30 40 JKEB COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2ccccc2C#N)cc1 12600258 LWEOQSQAUQELEP-UHFFFAOYSA-N 474.973 5.804 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2ccccc2OCC)c2ccccc2)nnc1-c1ccoc1C 12776521 BDZKTHFOFZQVFX-QHCPKHFHSA-N 474.586 5.903 30 40 JKEB N#Cc1c(-c2ccc(Br)cc2)c[nH]c1Sc1ccccc1C(=O)NCc1ccccc1 12788634 DROWNRRXFUFDSX-UHFFFAOYSA-N 488.410 6.397 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)n1 13017159 CGMZDWFBWLUXIO-QHCPKHFHSA-N 477.545 5.853 30 40 JKEB COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12 13141430 CVXVOZZXSSVDKI-UHFFFAOYSA-N 450.951 5.369 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCc1ccccc1C(F)(F)F 13282914 LBMTUVVFMXDSSZ-UHFFFAOYSA-N 458.555 7.721 30 40 JKEB CCC[C@@H]1[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)C[C@@]1(O)C#Cc1ccccc1 13750556 BKJQDSATKUPWJM-XAZDILKDSA-N 455.598 5.679 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 14133216 KLSFOTHDVMFWKV-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCc1cccc(C(F)(F)F)c1 14360052 RDRJCAFKTCCZPN-VZUCSPMQSA-N 491.303 6.952 30 40 JKEB CCc1ccc(NC(=S)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 18077269 WFIBGUTWADGEPS-UHFFFAOYSA-N 489.624 5.273 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)o2)cc1 58962552 PYYMXPXRIXAUCE-UHFFFAOYSA-N 488.580 6.524 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4F)C(=S)N=C3O)c2C)cc1 59136226 YXCNULQARMLMAI-RCCKNPSSSA-N 475.545 5.470 30 40 JKEB CCc1ccccc1/N=C/c1cc(C)n(-c2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)c1C 59302655 BGDYMPPJFSQSMB-BIZUNTBRSA-N 495.692 7.908 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)NC[C@H]1CCCO1 59474830 QFEQGYYVYLEFIQ-WGFYCLKKSA-N 477.611 5.293 30 40 JKEB CC(=O)O[C@H]1CC[C@]2(C)C3=CC(=O)[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 70691747 CZWQTXLSOGRWOU-LEPZPUASSA-N 470.650 5.464 30 40 JKEB biogenic C=CCn1c(C)c(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c2ccccc21 83295823 GMOJCEPADFVNJE-DSTPSKMHSA-N 455.627 7.072 30 40 JKEB N#Cc1c(N)nc2c(c1-c1ccccc1)C(C#N)(C#N)c1nc(-c3ccccc3Cl)c3c(c1-2)CCCC3 95117569 REUZWBMSTSMIER-UHFFFAOYSA-N 498.977 6.110 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=C3\S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)cc1 100443892 YHQDHJHCVVNYNV-QNQJOHRQSA-N 494.572 6.318 30 40 JKEB COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccccc2C)N(c2ccccc2C)C1=O 101537014 SVQVTKIJTFADEP-KHHYFDFNSA-N 493.426 6.883 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102540237 SKZPFXCNRQMGAR-JBCNATCCSA-N 460.486 5.070 30 40 JKEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc3ccccc3c2)c(OC)c1 106107419 UUYAKGULOGCCJN-DHRITJCHSA-N 472.408 5.008 30 40 JKEB O=C(O)COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 203333462 HYKOPRFUIQKMRR-BXHPTCRHSA-N 499.375 6.265 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)S/C1=N/c1ccccc1 223485420 MAJNGJNKVJEXGY-HQKGYENSSA-N 459.659 7.111 30 40 JKEB CCN1/C(=C/C=Nc2ccccc2)N(CC)c2cc(C(=O)OCC(F)(F)C(F)(F)C(F)F)ccc21 334158901 LKMDQMXHXRNRQR-KBSBELTMSA-N 499.455 6.289 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1CC=C 408763655 UEOWMBAWCFGNEA-QNGOZBTKSA-N 481.415 5.644 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 408783973 PSWMCWPNYUMCDR-JLPGSUDCSA-N 493.032 5.476 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408866700 IANOMMKKXHXBHQ-TXLBOVLDSA-N 464.537 7.162 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 408890942 IRQHTLQNMYJBAV-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408912173 MEUVPBGNKIZAEY-HYXNHMAPSA-N 486.040 7.275 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OC(C)C 408912930 ORMLKLSJFFKAJC-GIEPNVOJSA-N 472.610 6.595 30 40 JKEB COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1Br 408943108 RPASBLXTLIABHJ-ATZHYDLXSA-N 473.414 7.343 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O 408960495 MIWKSNHPXDLDRS-NMSBTPMHSA-N 453.611 6.399 30 40 JKEB Cc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Br)cc1 409067700 YYHRCKIUSTVKKG-ZRGSRPPYSA-N 481.419 5.389 30 40 JKEB C=CCOc1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Br 409077353 DVSDZCHHBCLEER-HEOQCTJZSA-N 457.437 6.849 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)c(Br)o3)c2C#N)C1 409079832 BPWNXOLSHNRFPX-VQGIZBIESA-N 470.230 6.639 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1O 409092280 VBYYKWJFHBPHKG-TVEVAFHQSA-N 462.615 6.616 30 40 JKEB Cc1cc(O)nc(Sc2ccc(/C=N/c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)n1 409100113 UVVJQMMWOJPLQQ-VULFUBBASA-N 490.610 6.178 30 40 JKEB CCn1c(C)c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c2ccccc21 409284938 VRNLPUJRVPYKRU-UHFFFAOYSA-N 492.623 6.669 30 40 JKEB CCOc1cc2c(cc1C=Nn1c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c1=O)OCO2 409300052 UCNJAWWRORNTBT-UHFFFAOYSA-N 481.430 5.092 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(Cl)c1 409319296 DAKAWUPNUHOWPO-LSDHHAIUSA-N 490.829 6.385 30 40 JKEB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 409384733 CYKYQIOIRGKDLG-SFHVURJKSA-N 476.671 6.267 30 40 JKEB O=C(O)c1ccc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1Cl 409403264 HJHVMWVRFUAKTG-UHFFFAOYSA-N 469.884 5.557 30 40 JKEB Cc1cc(-n2cccc2/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1Cl 1531101627 MBIPQLDVOVTLFQ-VYYCAZPPSA-N 497.824 6.091 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc3c4c(cccc24)CC3)c1O 1955161 NCHDCGZPENVIER-BHGWPJFGSA-N 475.180 6.318 30 40 JKEB Cc1ccccc1[C@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1/C=N/Nc1nc2ccccc2s1 2054378 XUWVUXKMOOZRAL-UMBPSLTKSA-N 499.639 8.269 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1 3095304 OCJAZWVGXGGKNK-OPEKNORGSA-N 481.224 6.625 30 40 JKEB CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 4637466 SDTADRFGPVUFCS-IBVKSMDESA-N 453.517 5.221 30 40 JKEB CCCCCCCCCCCCCCCCCCNc1ccc2c(c1)C(=O)c1cc([N+](=O)[O-])ccc1-2 8383538 FRDBYMJZLBYEJY-UHFFFAOYSA-N 492.704 9.480 30 40 JKEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 8440216 ZHOKIOSSUWJDCX-NRFANRHFSA-N 461.587 5.544 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9019768 UVFANYTWTUNEEQ-MHZLTWQESA-N 484.596 5.766 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)nc1 9311425 HDNWASUDPIAZAY-BHGWPJFGSA-N 450.296 5.201 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccco2)cc1C 9462645 VJHXMWOOWBDFIM-QFIPXVFZSA-N 474.538 5.606 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F 12402208 DIYMIBJMDQDDBU-HSZRJFAPSA-N 494.872 5.200 30 40 JKEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc21 12523996 FHYUHJYICOJCMI-HPSXQULESA-N 495.728 6.210 30 40 JKEB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1cccc(C(F)(F)F)c1 12564520 CZJWDLZLRDWHMX-XMMPIXPASA-N 496.485 5.804 30 40 JKEB C=CCNC(=O)c1c(Nc2ccc(C(C)C)cc2)sc(C(=O)c2cc3ccccc3o2)c1N 12651084 WWWXVDOTIFXPOZ-UHFFFAOYSA-N 459.571 6.090 30 40 JKEB Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c(Cl)c1 12960559 RQAKBGFYHCUYAU-JVCXMKTPSA-N 461.392 7.708 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 13843012 JNYINEMFXSWQTA-UHFFFAOYSA-N 494.617 5.074 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 14729897 KHGPHNIRJLPNEQ-UHFFFAOYSA-N 478.025 5.225 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 20327205 QSERJCOBHXNJRK-CCLHPLFOSA-N 490.644 5.444 30 40 JKEB N#Cc1cccc(CSc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)c1 25605696 NSDKPOXYQPSJQD-UHFFFAOYSA-N 458.612 5.354 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(C(=O)OC)cc4)ccc3C2=O)c2cc(OC)ccc21 28182553 PNCKTMXSIZJKDC-WKIKZPBSSA-N 483.520 5.652 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(S(=O)(=O)c1ccccc1)[C@@H]2c1ccc(F)cc1 30823048 ANBXURXHVJUYDJ-AREMUKBSSA-N 476.573 5.831 30 40 JKEB Cc1cc(C)c(/N=C2\[C@H](N3CCOCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 33435851 CYXMZFOIIRAECJ-COLUNPBLSA-N 480.052 5.993 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 33927835 GNESEKUIZGCCNM-YPXVIYJXSA-N 459.542 5.119 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCc1ccc(C)cc1 59136335 IDHANBOXSYLJGQ-CJLVFECKSA-N 486.568 6.113 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1F 59418044 XKFRQFJAUGMEJY-OEAKJJBVSA-N 482.964 6.348 30 40 JKEB C/C(=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370467 GMICKJUAEKIDEX-LGJNPRDNSA-N 468.296 6.052 30 40 JKEB CCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCC 101713085 DFKBFBPHOGVNGQ-QPLCGJKRSA-N 480.774 9.251 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102483802 FTVYPRDBWYFRRC-JBCNATCCSA-N 489.484 5.278 30 40 JKEB CCCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 107714799 VFAIYJLFTBRLRI-UHFFFAOYSA-N 478.673 7.826 30 40 JKEB CC[C@@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1cccc(Cl)c1Cl 215719427 GCFXEWHVLLBEJE-SIQOIFSASA-N 478.832 7.302 30 40 JKEB O=C(COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Cl)Nc1ccccc1 408531094 OCYWTARDTUXFSD-BKUYFWCQSA-N 498.391 5.903 30 40 JKEB CCOc1cc([C@@H]2N=C(SC)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408731651 OJLCQMKUARLALJ-QHCPKHFHSA-N 469.563 5.141 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 408737396 OTTNIZNYBFEVEL-UZWMFBFFSA-N 493.994 7.531 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(OCC)cc4)NC3=O)o2)cc1 408739785 AJYVKLLQJFFOBU-JCMHNJIXSA-N 462.527 5.414 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c1C 408851630 DSYRIQLJIPAODG-LNEVDLFMSA-N 497.708 7.902 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)ccc1OCc1ccc(F)cc1 408870249 UDBUGFVGCNWOAW-MYYYXRDXSA-N 492.572 6.012 30 40 JKEB Cc1c(/C=C2\SC(=Nc3ccccc3F)NC2=O)c2ccccc2n1Cc1cccc(F)c1 408873812 WADATOBWVHGUFS-OYKKKHCWSA-N 459.521 6.168 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1 408906361 IQNWZTAXOZKPQT-FUQOYWQNSA-N 458.583 6.207 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1ccc(Br)cc1 408909197 FOQGWTZXJCXWGR-YSMPRRRNSA-N 496.361 6.119 30 40 JKEB C=CCOc1ccccc1/C=N/Nc1nc(-c2ccc(C)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1 408974746 DCGVYWRCRNHFRN-WPWMEQJKSA-N 470.554 6.705 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(CC)C2=O)cc1Cl 409010822 LSBDJTUOEIFALD-GVMNIQONSA-N 458.027 6.207 30 40 JKEB COc1cccc(/C=C2\S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)c1 409085040 YFSBIDHWSWGPDI-CZBWAYQSSA-N 483.420 7.427 30 40 JKEB CCOc1cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N 409147330 YMIZJXDNXRIKCS-VWLOTQADSA-N 490.556 5.482 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409214020 WTQGNUDMLNYYRJ-LGJNPRDNSA-N 498.815 6.872 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)c1C 409214723 YEGXVMCLPHSTLP-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CC(C)n1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409296136 SHNYCJWZGLSMIG-UHFFFAOYSA-N 474.486 6.500 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(OCC)c1 409301431 FQBIHBDZMJZHAP-UHFFFAOYSA-N 472.383 5.180 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409360009 NXROMBSSXZLYDX-DEOSSOPVSA-N 491.661 5.247 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 584567127 SLJTWDNVZKIDAU-DCFWQFSVSA-N 454.695 7.298 30 40 JKEB biogenic CCCCCCCC[N+]1(Cc2ccccc2)CC[N+](CCCCCCCC)(Cc2ccccc2)CC1 670420679 YGAOTDRRRSPWCJ-UHFFFAOYSA-N 492.836 8.755 30 40 JKEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cc(Cl)cc(Cl)c2)cc1 1096238 DGFXALZSLUQDJA-UHFFFAOYSA-N 488.396 5.202 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(O)c2)cc1 1414726 OLCUTOSVAOWGFY-RUZDIDTESA-N 452.510 5.003 30 40 JKEB COc1cc2c(cc1OC)[C@](C#N)(Cc1cccc3ccccc13)N(C(=O)c1ccccc1)C=C2 1615982 QPPLLURDRXPGMV-SSEXGKCCSA-N 460.533 5.945 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(F)ccc2C)c1 2657822 IUXMZXOGCZACJE-UHFFFAOYSA-N 488.968 5.430 30 40 JKEB CC[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)c(/C(O)=N/c2cc(C)cc(C)c2)c1 3025130 UOHMSFZGGFRWBG-HXUWFJFHSA-N 454.567 5.378 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O 3066501 KIJLPQLFHWRTRS-KIBLKLHPSA-N 492.156 7.029 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc5ccccc45)nc3c2)c1O 3102912 GLYIBZHRUQHTLA-LGJNPRDNSA-N 488.297 6.775 30 40 JKEB OC1=N[C@@](c2ccccc2)(C(F)(F)F)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 3197212 NKWBXOHPWXNZMI-MOFIANBASA-N 496.341 7.564 30 40 JKEB COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2Cl)C(=O)N1c1ccccc1OC 3346085 ZNABABDCOZORCG-XOFWUJAUSA-N 495.988 5.522 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2ccc(F)cc2)cc1 4106200 DKJHMTXONBPYGC-RMEKRLHFSA-N 482.005 6.966 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 6446062 KEHZWXHAWZOJNM-SDHSZQHLSA-N 480.365 5.733 30 40 JKEB CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C 8789571 XRKFVYSOSJXHRG-FYKWJRINSA-N 481.721 6.498 30 40 JKEB biogenic CC(C)(C)C1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1 8854495 ATLUOQDMBOFITO-XOBNHNQQSA-N 488.263 7.704 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8973638 OZKQYIPJQWNWJZ-XMMPIXPASA-N 486.568 6.650 30 40 JKEB C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9042076 ARNYQEODVXGYAO-KRWDZBQOSA-N 468.538 5.220 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 9264362 KCSYPUBIUTYNQG-XRHLQHRESA-N 484.939 6.740 30 40 JKEB O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(F)c2)S1 9427476 VKTXZYGHCBPYGD-OKPNVDCHSA-N 467.953 5.640 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)cc1C 10409933 IHROPBBFBPIQKS-UHFFFAOYSA-N 486.572 5.181 30 40 JKEB CC(C)(C)/N=C(\O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 13062284 ZGMFXCNJRZUMJI-AQTBWJFISA-N 472.541 5.752 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc2sc(C)nc2c1 13306356 CVUGSXIJDYAURQ-YJOHERITSA-N 468.629 5.607 30 40 JKEB CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1 13568504 MVXAVWCZCIWJBG-VKGTZQKMSA-N 453.542 5.461 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1Cl 13575510 AWMARSORQOEPHE-LPYMAVHISA-N 485.392 6.473 30 40 JKEB O=C(COc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O)OCc1ccccc1 13681797 WBWQJXKXWGIQRZ-JJFYIABZSA-N 455.293 5.732 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(OC)c1OC 13923845 PQLXSVHOAKDYQW-WHLCRQNOSA-N 470.569 6.000 30 40 JKEB CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 14402585 HRKAKLZPOBEHDX-HOPLIYESSA-N 465.497 5.084 30 40 JKEB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859826 UHECMLGWGICZEF-LLVKDONJSA-N 475.357 5.156 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 18197879 QNQXZCUECVMLEE-IQGLISFBSA-N 455.945 6.385 30 40 JKEB CN(CC(=O)Nc1ccccc1C(F)(F)F)C/C(O)=N/c1nc(-c2c[nH]c3ccccc23)cs1 28735088 BWQVQRSFPMCUNV-UHFFFAOYSA-N 487.507 5.469 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 33832338 ODSSDTBFHAYYMD-UDCMDXMYSA-N 468.766 8.596 30 40 JKEB biogenic,in-vitro CCCCCCCCCCCCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21 97954225 RIUCCLADTZDYBE-UHFFFAOYSA-N 471.649 7.340 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(OCC)cc4)c3C)C(=O)N=C2S1 97964963 ONASKSQDNVYZLG-WLKIOIGBSA-N 491.661 6.473 30 40 JKEB CCCCCCCCOc1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 97980929 MNSNKEDPLJHFEJ-GBCYJOOSSA-N 487.547 5.828 30 40 JKEB CCCCCCCCCCCCCCCCNCc1cccc(OCCOc2ccccc2)c1 100023623 MTUJSYHSQVTGQZ-UHFFFAOYSA-N 467.738 8.715 30 40 JKEB Clc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(Cl)cc4Cl)cc3)cc2)c(Cl)c1 100325952 GBDZKHYLYLAEIT-IHXWQEJPSA-N 498.240 9.468 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/C)O)[C@@H]1c1ccc(Cl)cc1 101152692 AZNHASPCMAXIGO-YRBSCUOSSA-N 476.101 8.106 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2cc(C)cc(C)c2)c2nc3ccccc3nc12 102818117 GNZHVDNXBOJOTL-UHFFFAOYSA-N 458.606 6.680 30 40 JKEB C#CCn1c(C)c([C@@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2C(=C)C)c2ccccc21 257331287 XSDULOGROHLAQP-JYFHCDHNSA-N 462.634 6.254 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1OCC 408809475 HPUBSTLWKIELPC-PKAZHMFMSA-N 454.636 6.237 30 40 JKEB CCOC(=O)Oc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1OC 408864332 YRUPOMAEFHMIKY-JOSMFYORSA-N 498.576 6.306 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)cc2Cl)cc1 408881477 LIDQQDICWTVJOU-HMAPJEAMSA-N 478.957 5.768 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1C#N 409012755 KLCKXQAPQQPHCA-LSPPGFKNSA-N 476.598 6.099 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OC(C)C)S/C1=N\c1cccc(C(=O)O)c1 409054068 MDPLPDWFBXBRMH-RVFNTIOESA-N 489.391 5.558 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccccc3)c(Cl)c2)S/C(=N\c2ccccc2)N1c1ccccc1 409080731 NYFJMLBNURXZBI-BXZFMNKHSA-N 497.019 7.728 30 40 JKEB Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N\c1ccc(I)cc1 409083789 WBAKJZVKMQJNEB-QFEZKATASA-N 457.355 6.215 30 40 JKEB Cc1cccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Br)c1 409107031 PTSYRVPCHURYAO-LUOAPIJWSA-N 464.285 6.196 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O 409112613 FMHKWUPJEFDMBI-CVKSISIWSA-N 477.495 5.522 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409153299 MQABKFDILRRMCJ-FOKLQQMPSA-N 495.387 6.681 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409203555 YBVUCPBZSIFOKF-RWPZCVJISA-N 450.966 6.432 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OCC 409245183 OQTMZDDYRJKWRY-AYOPBQDQSA-N 464.562 5.589 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 409301440 FRTNLPRQMTVXQJ-JTQLQIEISA-N 469.202 5.379 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1Cl 409316778 MKEJEFMMAAEQHO-UHFFFAOYSA-N 495.204 5.865 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C)cc1 409324503 SVNDXLQGJXHHQP-QGZVFWFLSA-N 463.379 5.654 30 40 JKEB CSC1=N[C@@H](c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(C(C)=O)=C(C)N1c1ccccc1 409335832 YWEQUHHEAFSTRB-QHCPKHFHSA-N 481.961 6.652 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409361008 OMCFKXFUFXHOBF-UHFFFAOYSA-N 495.073 6.435 30 40 JKEB N#Cc1ccccc1COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409401185 CNEBTVWXQWPKNC-UHFFFAOYSA-N 490.950 6.050 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1 409406280 XAHIPTFVCYCSMC-UHFFFAOYSA-N 497.898 5.695 30 40 JKEB CCOc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 1531136167 XLGWVOBVOANEHA-ROTLSHHCSA-N 492.801 5.399 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCc2ccccc2)c1 1531269286 VUTDVBLJDHZZJD-JVWAILMASA-N 476.374 5.573 30 40 JKEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(Br)cc1F 659949 PPOXYONGTLXPQY-CVKSISIWSA-N 456.359 5.583 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 708144 VDONTKQMPPHCMR-FIPFOOKPSA-N 467.540 5.931 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 870774 CTBCVCBQDBCCCY-XOETXKDRSA-N 481.614 5.469 30 40 JKEB COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 2188663 FAYNSTWDMGNQFV-HXUWFJFHSA-N 457.357 5.256 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 2759523 SYZCBYAQMYEFAV-VWLOTQADSA-N 476.529 5.013 30 40 JKEB CC(C)COc1nc2ccccc2nc1Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 3199725 JGJICSRRQDLSOE-UHFFFAOYSA-N 460.537 7.207 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCC2=CCCCC2)C1=O)Nc1cccc([N+](=O)[O-])c1 3318249 JLPWMUAVGWZRGS-AOKXBXCXSA-N 496.564 5.585 30 40 JKEB CC[C@@H](C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(C#N)c3)c3ccccc3n2)cc1 3365818 JYBJAEXZFKOUCN-LJQANCHMSA-N 463.537 6.082 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(F)c(Br)c1 6077193 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O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)CCC/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 6142598 GNYPSIWZPPKCAD-ISPAOBMBSA-N 475.371 8.733 30 40 JKEB COc1cc(/C=N/N=c2/sc3ccccc3n2C)ccc1OCc1ccc(Cl)cc1Cl 6188987 QWRVZLKGXMBCSI-FFGPLKTISA-N 472.397 6.069 30 40 JKEB CCCCCCCCCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 8425695 GZHSRNIKEUILEO-UHFFFAOYSA-N 470.683 5.679 30 40 JKEB Cc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(C)c1O 8432390 SXENOEYWRRQIIY-MHZLTWQESA-N 466.581 6.462 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)S2)cc1 8843024 CIUQDEDJNGBIQI-FYJGNVAPSA-N 483.387 6.308 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(C)cc3)s2)cc1 8845946 AXSWUMWEXNSQIR-NDZAJKAJSA-N 497.668 6.971 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8894415 GAZBRZRTAWMVIP-QHCPKHFHSA-N 499.548 5.858 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccccc4)c3C)C2=O)c2ccccc21 8991161 ABCSXSKEUFZWBI-BUVRLJJBSA-N 459.523 5.354 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 9043413 YVGNRHHVLRVBHF-QFIPXVFZSA-N 492.503 5.756 30 40 JKEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Nc1ccc(C)cc1 9264194 YNXKPVZLZIXFSJ-MHZLTWQESA-N 453.542 6.216 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C 9993921 VZWYEGCSAUQGMT-DEOSSOPVSA-N 476.960 5.611 30 40 JKEB N#Cc1c(-c2cccc(Cl)c2)cc(-c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)[nH]c1=O 12428745 CRKVVRSWUHIQJS-UHFFFAOYSA-N 483.358 7.179 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)sc2c1CCCC2 12492880 FAKASDJSEUFNGM-UHFFFAOYSA-N 485.638 5.536 30 40 JKEB Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Cl)cc1Cl 12600883 RGWOHCLJJSKPRY-XYOKQWHBSA-N 452.768 8.067 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 12652114 YLKWBLBOEIIOGO-VWLOTQADSA-N 463.364 6.814 30 40 JKEB COc1ccc(Br)cc1/C=C\C(=O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 12952462 BGDDMVCOCRZQPD-SDQBBNPISA-N 471.734 6.226 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccco3)CC2=O)N1 13059481 HMXXKGXQWCLJMB-GKVSMKOHSA-N 473.960 5.637 30 40 JKEB CCc1ccccc1/N=C1/Sc2nc3c(C)c(C)ccc3cc2CN1CCN1CCOCC1 13562153 SUGFCCDAJXWZAD-BYYHNAKLSA-N 460.647 5.342 30 40 JKEB COc1c(Cl)cc(Cl)cc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(C)C 17161237 STLFEKFLSFUQOK-HSZRJFAPSA-N 487.427 6.801 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)c1)c1ccccc1 18021197 SERYNPDZLRAPAC-RDRPBHBLSA-N 485.381 6.748 30 40 JKEB Cc1ccsc1[C@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2[nH]n(-c3ccccc3)c(=O)c21 18196877 OJLSAUYXQQKHHI-BTYIYWSLSA-N 459.596 5.555 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 19770290 CYEPKAHOMLCHJH-QYBDOPJKSA-N 462.977 5.582 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OCC)cc1 19923362 CULGVMJQWWXWQH-MHZLTWQESA-N 492.660 5.956 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C(/N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc2)cc1 26787104 KNIVQTRRTVTDHQ-URGPHPNLSA-N 476.642 6.099 30 40 JKEB Cc1ccccc1CSc1ncc(Br)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 27795159 VLFVKNJRSOLMBO-UHFFFAOYSA-N 499.459 5.904 30 40 JKEB CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 33359807 AHLBNYSZXLDEJQ-XDZXDJIYSA-N 495.745 6.882 30 40 JKEB biogenic COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3cccnc3)c2c1 35165217 AJSYVDZPLGSHFN-XMMPIXPASA-N 487.943 5.046 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cccn1-c1ccc(Cl)cc1 59303464 DODYERRCFKNRGW-PDGQHHTCSA-N 458.768 5.785 30 40 JKEB CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC 59958967 PAKNTPWPRYYAQC-UHFFFAOYSA-N 494.672 7.445 30 40 JKEB O=C(Nc1ccc(OC[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1)c1ccccc1 95117255 DPFDOAWPLIDBCM-JOCHJYFZSA-N 464.521 5.128 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(N(CC)CC)cc3OCC)C(=O)N2CC)cc1 97464917 LXBQOQIXIWBFHZ-LTUYXDACSA-N 467.635 5.954 30 40 JKEB O=C(N(C1CCCCC1)C1CCCCC1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 97945199 BOXSRQJBGIHBJD-UHFFFAOYSA-N 489.369 6.379 30 40 JKEB CC1(C)C(=O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 100042996 QGWDYPREORDRIT-ZCHOWPDGSA-N 468.678 6.621 30 40 JKEB biogenic,in-vitro C=CCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 100366489 VRLSPELHKZIVOR-UVGYRGNZSA-N 452.635 6.015 30 40 JKEB C=CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(C(=O)OC)ccc21 100874216 UQNLTNYNCCVTDV-SGEDCAFJSA-N 485.590 5.693 30 40 JKEB O=C(O)CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCC2)N1c1ccc(Br)cc1 102459710 TUPSHFFQSKOVRK-LYBHJNIJSA-N 492.826 6.139 30 40 JKEB O=C(/N=C1\c2ccccc2CN1c1ccc(SC(F)F)cc1)c1ccc(Cl)c(Cl)c1 102502292 NPYDFWKEFQHCPK-NHFJDJAPSA-N 463.336 6.915 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1 102513383 QGPZGHAFCJGCGE-SELCWUDQSA-N 470.934 5.777 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102535501 YVHVGGHNDAOMJH-MOBKVPTQSA-N 476.598 5.692 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 102730152 GIAGOOVTWSWNPU-ZHHPLPSFSA-N 454.551 5.793 30 40 JKEB Cc1ccc([C@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4ccc(C)cc4C)N32)cc1 104715557 HGGNJCJWTDPBCW-JEOYLNJVSA-N 462.475 5.891 30 40 JKEB Cc1ccccc1NC(=O)COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 108091790 VHEBJRAWSCBPCD-ZCTHSVRISA-N 488.547 5.272 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4ccccc4)N(CCCOC)C3=O)cc2C(C)=CC1(C)C 223499325 XZGSPWFHIZAAHX-BIEDDHLVSA-N 489.685 6.657 30 40 JKEB Cc1ccc(N=C(c2ccccc2)N(C(=O)C(C(F)(F)F)C(F)(F)F)c2ccc(C)cc2)cc1 254844078 UGIIVBHUORSTIU-UHFFFAOYSA-N 478.436 7.156 30 40 JKEB COc1cc(/C=N/c2ccc(C(=O)O)cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408542692 NGBCZPZPELHHQE-RDRPBHBLSA-N 472.541 5.349 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc([N+](=O)[O-])cc3)c2C)ccc1I 408774359 VICKZJMZYARZGE-UUYOSTAYSA-N 459.287 5.666 30 40 JKEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1 408860345 ZFRCBRZBFBJVJR-OATKDMAPSA-N 478.614 5.811 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)ccc1OCC(C)C 408906468 BRZSKBQHMCQAEJ-BOSNEQTGSA-N 452.620 6.361 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cccc(Cl)c2Cl)S/C1=N\c1ccccc1 408910647 XMHUQOZXSSHSAH-JIRORSPXSA-N 453.394 7.359 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(Cl)c3Cl)C(=O)N2CCc2ccccc2)cc1 408913708 RJBWFDDVZMAHNF-JCYYTGCGSA-N 467.421 7.149 30 40 JKEB CC(C)Oc1ccccc1/C=C1/S/C(=N\c2ccc(Br)c(Cl)c2)N(C)C1=O 409008740 DIPIGNJUOGJWCI-HPGAWOKTSA-N 465.800 6.124 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)C(C)=C2C(=O)OC)cc1OC 409022448 OGXJYQRJATUHJX-OCKHKDLRSA-N 474.340 5.444 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc(C(=O)O)cc3)c2C#N)C1 409087826 ZWLKVUZTFRLYSB-XITMHSBQSA-N 472.610 6.799 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(Br)c1 409094751 FUZJRIBDEROLIF-YSURURNPSA-N 479.693 5.570 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCC)cc1C(C)C 409280002 IFDZVANAERPETF-UHFFFAOYSA-N 499.611 6.184 30 40 JKEB COC(=O)c1ccccc1-c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)o1 409297021 JYKHFXPVQNQIDF-UHFFFAOYSA-N 489.487 5.739 30 40 JKEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409302072 FCNFXPCOPNVAOV-UHFFFAOYSA-N 453.384 5.155 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC)c(Cl)c1 409322752 KUEYTOAZOGKKGL-UHFFFAOYSA-N 483.193 5.699 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1cc2cc(Br)ccc2o1 409364495 XFEOHUSJHBBMFJ-UHFFFAOYSA-N 497.418 5.933 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409365806 YNVGHFSVBWWUFC-UHFFFAOYSA-N 466.607 5.016 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)c(O)c(Br)c1 409402446 IBTCFQYVLMXJEN-UHFFFAOYSA-N 454.711 5.067 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1OCc1ccccc1Cl 409402638 IMVYTWSBWYSFJR-UHFFFAOYSA-N 465.940 6.178 30 40 JKEB CC(C)CCN(C(=O)OC(C)(C)C)C12CCC(C=O)(CC1)C[C@@H]2c1ccc(C(F)(F)F)cc1 575362704 OEXWPNVCXPUNGT-BURHJUHKSA-N 467.572 6.974 30 40 JKEB CCCCCCCCCCC[C@H]1C[C@H](OC(=O)[C@H](CC(C)C)NC=O)[C@H]([C@@H](CC)CCC)C(=O)O1 1570001164 WUOUAPXUBNCSMO-IRGGMKSGSA-N 495.745 6.738 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(C)cc1 842517 FKXFBPSKUVNQNN-SGNDLWITSA-N 456.380 5.156 30 40 JKEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N3)cc1 937254 QXGBYQIFXZESFN-FQEVSTJZSA-N 497.542 5.954 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c4ccccc4cc4ccccc34)cc2s1)N1CCOCC1 1108138 VORPQJDEOFKQEA-STBIYBPSSA-N 497.645 6.304 30 40 JKEB O=C(C[n+]1cccc2ccccc21)c1ccc(-c2ccc(C(=O)C[n+]3cccc4ccccc43)cc2)cc1 1559949 QOCJZRLEHIMNMS-UHFFFAOYSA-N 494.594 6.001 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2sc3c(c2c1=O)CC[C@H](C)C3 2106974 QMNAZQULMDZLJJ-LBPRGKRZSA-N 484.672 5.050 30 40 JKEB C=C(C)CSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2183008 KXXJTHFQSQGBAV-OAQYLSRUSA-N 464.675 6.467 30 40 JKEB biogenic N#Cc1c(NC(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2359853 YAKXNSXYGGZHMS-UHFFFAOYSA-N 461.431 5.090 30 40 JKEB O=C1/C(=C/c2ccccc2Br)Oc2cc(OCc3ccc(Br)cc3)ccc21 2367988 YZNCDIIVZZVRSL-NHDPSOOVSA-N 486.159 6.407 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1cccc(C)c1 2449341 XCIKQQIUZAEKAL-UHFFFAOYSA-N 466.916 5.843 30 40 JKEB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCC4)cc12 2648672 LAXAWGTYONBULF-UHFFFAOYSA-N 476.583 5.003 30 40 JKEB N#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1S(=O)(=O)c1ccc(Cl)cc1 3104518 OGDXAZUEXVZUHK-UHFFFAOYSA-N 464.852 5.316 30 40 JKEB COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1 3667003 KBMCUDIZXSLILK-RWPZCVJISA-N 499.617 6.645 30 40 JKEB CC[C@](C#N)(c1ccccc1)c1ccc(/N=[N+](\[O-])c2ccc([C@](C#N)(CC)c3ccccc3)cc2)cc1 4287931 HROQGZDWKDTDTB-YFSOMFHASA-N 484.603 8.052 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2C)cc1OC 6444597 VSQCTXDQCRFSQZ-LYZGTLIUSA-N 489.612 5.573 30 40 JKEB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 8396032 ZOUPDVLBBSWPDY-GTPWMTBTSA-N 485.609 6.380 30 40 JKEB CCCCN(C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 8430790 IPZJMNOCGXFENG-YDYPUGOESA-N 469.423 5.393 30 40 JKEB aggregator Cc1nc(-c2ccc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cc2)cs1 8848089 ZAZPACIRGLMPAB-UHFFFAOYSA-N 484.606 5.973 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8904254 MVQJLOVQZAPWMO-NRFANRHFSA-N 478.932 6.180 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 9272094 NGNWWKNVNQPZSH-JOCHJYFZSA-N 456.523 5.396 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1cccc(F)c1)c1ccccc1 9403690 MOKUZCNEGFWDPO-HXUWFJFHSA-N 452.279 5.371 30 40 JKEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 9805449 PRUKDVUXNJWOKX-HZVWYJMBSA-N 473.598 5.288 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 9846431 ULZXDWSYTMQDQD-CSGLMTGXSA-N 473.598 5.473 30 40 JKEB Cn1nc(-c2ccccc2)c(/C=N/OCc2ccc(F)cc2)c1Sc1ccc(Br)cc1 12955721 IDJHZFURQWGHAB-JFLMPSFJSA-N 496.405 6.691 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 13573855 ZEJKTFVKRYNHBV-UHFFFAOYSA-N 481.533 6.476 30 40 JKEB COc1ccc(CCNc2oc(-c3ccc(OCc4ccccc4)cc3)nc2C#N)cc1OC 13770628 WZMHVRRZSRQUJC-UHFFFAOYSA-N 455.514 5.464 30 40 JKEB C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1)\c1ccccc1 13787234 HQUYBEWGXSYUQS-ZZEVNCIZSA-N 483.531 6.114 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccccc2OCCCOc2ccc([C@@H](C)CC)cc2)SC1=S 13940702 ZEMFYALEZJYRKU-NWUSPQHDSA-N 467.656 6.435 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(C)cc4)NC3=O)c2C)cc1 14008680 FNYLZLGTXHFRIC-KOEQRZSOSA-N 458.631 6.140 30 40 JKEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc(F)cc1 14944109 IRAIJXTYUVMPEQ-SWYRRKHMSA-N 489.568 5.598 30 40 JKEB CCOc1ccc(NC(=O)c2c(/N=C/c3cc(OC)ccc3OC)sc3c2CCC3)cc1 15945627 FRFCPBIAGPEXII-CVKSISIWSA-N 450.560 5.656 30 40 JKEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2Cc2ccc(F)cc2)cc1 55215112 KFQMDZLJPYPBLR-VDZPOYGUSA-N 491.588 5.612 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OCC 59136409 UPCIMVQPGMBDQV-NBVRZTHBSA-N 466.534 5.189 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)o2)cc1 59137873 VYMCXAZKIBKKHE-CFFWXSDVSA-N 482.630 7.543 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C(=N\c2ccccc2)N1C1CCCCC1 100473593 WONDJTZYZKCFDL-HXNPFYCNSA-N 473.554 6.792 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N/c1cc(C(C)C)c(O)cc1C 100499544 VBTDLVBODIBWGB-QPRJYHLLSA-N 465.644 6.374 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S 101021286 QYFQFTYTLKHHPW-ZHZULCJRSA-N 486.707 5.633 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102542238 KHVWZZWBAKUMED-HOGKFDNTSA-N 485.521 5.448 30 40 JKEB Oc1ccc(/C=N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)c(O)c1 103526714 NPRXHBBXQLQTFF-SPKSAGFJSA-N 466.360 5.314 30 40 JKEB Brc1ccc(/N=N\C(=N\Nc2ccccc2)c2ccc(/C=N\Nc3ccccc3)cc2)cc1 104079470 AUADFXAHIJUUST-IKYRHLTFSA-N 497.400 7.453 30 40 JKEB CCCCCCCC/C=C\CCCCCCCC(=O)NCCCOCCOCCOCC 104129146 DAJLTUFSQNRHJH-QXMHVHEDSA-N 455.724 6.600 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C\I 106714608 WDWNMIBWWPZNJK-UPHRSURJSA-N 471.982 5.674 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccccc3CC)C2=O)cc1OC 109593878 RNKNGGKHRAWSGO-NCELDCMTSA-N 483.699 7.403 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260572549 WUVSOHWAYOJHRH-BOECZEDPSA-N 484.065 6.312 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408597185 YFPBSISWYAKWIL-IPPBACCNSA-N 481.911 5.318 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cn(C)c3ccccc23)C2=C1CC(C)(C)CC2=O 408883866 WZSYKOYCGFRUBE-UHFFFAOYSA-N 460.618 5.510 30 40 JKEB C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)NC1=S 408902806 LMDALZXMJZVERG-XDHOZWIPSA-N 484.408 5.118 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cccc(OCC(=O)O)c2)C(=O)N1C1CCCCC1 408910769 HVPPUSJJNAVKRO-BVGVAWRYSA-N 464.587 5.649 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1 408943340 SADJGQRZNZAFRV-BMQFKMCRSA-N 491.034 8.496 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC 409008162 VRKSGOVOCJLXGY-HKWRFOASSA-N 488.403 5.692 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3ccc(-c4cccc(C(=O)OC(C)C)c4)o3)C(=O)N2C)cc1C 409176239 ZDNKFGOQUXHART-BAAMVSHZSA-N 474.582 6.362 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(C(=O)O)cc1 409217623 QVUIFBILUGFHLP-RDRPBHBLSA-N 453.494 6.515 30 40 JKEB CCCCCCCCCCCCS[C@H](CC(=O)c1ccccc1)c1ccc(N(C)C)cc1 409218247 DTQMAOYUBVLDPG-GDLZYMKVSA-N 453.736 8.721 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OC)c1O 409283324 PGMADDKNTWKJSK-UHFFFAOYSA-N 497.595 5.829 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cc2cc(Cl)ccc2o1 409331242 MXFQJRPSMYTKFE-UHFFFAOYSA-N 452.967 5.878 30 40 JKEB CCN(CC)c1nc(N/N=C\c2ccc(Cl)cc2Cl)nc(Nc2ccc([N+](=O)[O-])cc2)n1 409335430 WVBYAMBZJJEBBU-FMCGGJTJSA-N 475.340 5.122 30 40 JKEB C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1cc2cc(Br)ccc2o1 409353882 UAJLHIXVWRNGSA-PBHICJAKSA-N 489.439 5.427 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 504008566 PZYWOHJGXDTOSP-UZURDYJTSA-N 482.793 9.418 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(F)cc1 797856 MXDYEQADULLLGW-XMMPIXPASA-N 455.485 5.146 30 40 JKEB COc1ccc(/C=C/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccc(Cl)cc3)N2)cc1 2247908 MYWYNHJGCBGZLG-BFFNPARHSA-N 483.959 5.647 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 3097628 LESVJWRWXXCJSP-HMAPJEAMSA-N 461.499 5.074 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)NCc1ccccc1 3663280 SBBAXJRLYNNZNI-LGJNPRDNSA-N 486.449 6.762 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(C(C)C)cc1 4035897 FMRGQAVMUNOEIF-CYXNTTPDSA-N 484.434 5.971 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(O)cc3)c2-c2ccccc2)cc1 6474210 DXBHTTHLZQFHPB-TWKHWXDSSA-N 459.505 7.176 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(Br)cc1 8402088 VEZLGPCJRIDZHA-SRZZPIQSSA-N 451.187 6.171 30 40 JKEB N#CC1(C#N)[C@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8448572 XHOSHRRIQZEGSZ-SDHSZQHLSA-N 469.466 5.990 30 40 JKEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(C)cc1 8837118 PIGONDGFOLZMGF-RQMUNXDHSA-N 478.629 6.830 30 40 JKEB biogenic COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 9018945 KNMYEPDERWVHHX-GFQWBHFJSA-N 498.966 5.282 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)o1 9109120 PRVXVPMBNHLUNP-KKMKTNMSSA-N 471.498 5.981 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1 9280205 VODNJXDOZWAOTD-QHCPKHFHSA-N 460.917 5.078 30 40 JKEB CC(C)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 9334936 JKGGCHDSQXCXHZ-AUFGDNKASA-N 463.625 6.134 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2ccccc21 9422851 DSZQKUWPPDTWGP-BRJLIKDPSA-N 464.348 7.163 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCS/C2=N\c2ccccc2)c1 12529080 ZNWUCGVUWYXWIE-RQZHXJHFSA-N 491.638 5.335 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 13881895 QJZSMPSCJQEEPA-DEOSSOPVSA-N 486.033 6.066 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)c2C#N)C1 14271490 XUGVVFIASXFJBU-NSHDSACASA-N 466.459 6.204 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1Cl 16733477 AEEJSTLLUHSLRQ-NRFANRHFSA-N 455.869 5.249 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)cc1 20219399 JNXBXPAUSCQYII-HSZRJFAPSA-N 496.991 5.405 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccn3)c2-c2ccccc2)cc1 32121353 NVMVEGJLOSMSQX-STKMKYKTSA-N 471.560 7.134 30 40 JKEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 32777003 KPICIGSPRZQREN-UHFFFAOYSA-N 488.872 5.184 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 33773301 PCTASNCLXKOGPW-LJQANCHMSA-N 477.634 5.118 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OCC 34904214 PLANBKCILYXXLU-NDENLUEZSA-N 464.370 6.193 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646729 KZYIAPFSAQZUST-YVLHZVERSA-N 460.298 6.053 30 40 JKEB CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)O)c1 35657271 HBSWWUWSFCPMNU-LEMJEDKYSA-N 478.957 5.851 30 40 JKEB Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccs5)CC4)o3)o2)c1 39404141 FLBPXQWEMXGAPO-UHFFFAOYSA-N 488.569 5.026 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2 58826688 LNKCUKOXACJOTB-NUJZUDFISA-N 499.419 7.467 30 40 JKEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)cc(Br)c2O)S1 59459376 BRSCJYLBDKJPMN-AUWJEWJLSA-N 468.170 5.117 30 40 JKEB COc1ccccc1/C=C/C(=O)c1c(-c2ccccc2)c2cc(Br)ccc2n(C)c1=O 69351893 TUWOLYIPKTWZKD-NTCAYCPXSA-N 474.354 5.873 30 40 JKEB COc1ccc(Br)cc1/C=N/N=C1\S[C@H](C)C(=O)N1Cc1cccc2ccccc12 95471655 GDFOLGCBAKLQLZ-MDGVKSMRSA-N 482.403 5.465 30 40 JKEB CCCCCCCCCCCCn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 97949563 HJLCDBYMERDSFZ-UHFFFAOYSA-N 491.101 6.290 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N/c1ccc(Br)cc1 100184247 XOFPBBFNPNVQNK-REZTVBANSA-N 480.925 5.272 30 40 JKEB CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(O[C@@H]3COCC=C3C)cc2)cc1 100898947 MGPSBMPVBXNMEF-JAPPBMLESA-N 477.689 8.461 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 102519363 ALGQIIYHDWOYSK-YDJIHCHBSA-N 496.541 5.140 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102530594 CWSMNHSVMDSKAB-NXLSWJSLSA-N 484.577 6.055 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102876853 VHQLJXGOUGTVAK-ZZIWUOEGSA-N 484.577 5.938 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)cc3C)N([C@@H](C)C(C)C)C2=O)cc1 102962409 XKJIYPBYOKWQPU-UEDPMERDSA-N 465.619 5.511 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F 103526300 CZGBXYMQJZUYKR-UHFFFAOYSA-N 464.594 10.641 30 40 JKEB F/C(=C\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 103531379 CKGMNEWCHUATDL-IWQZZHSRSA-N 496.107 7.166 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 112264152 YCLVUVJZYICJHZ-XEUXWXPQSA-N 492.406 5.836 30 40 JKEB CC(=O)O/C(=C1\C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]12)C(F)(F)F 118932991 WRDQUHFWTDMKQB-KIZBXIHQSA-N 468.512 5.439 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC 214404324 AWXYXZDYBGSJRR-VXLYETTFSA-N 450.343 5.803 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Oc1ccc(F)cc1F 215681487 PAUDTNBFVFIAOV-UHFFFAOYSA-N 456.417 5.676 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)S/C1=N\c1ccccc1 223486179 BPJUPDXPPSZBDA-BIEDDHLVSA-N 489.685 6.737 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1 226337158 RUKZNCBUCUJATN-RMKNXTFCSA-N 482.168 5.542 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3[C@H]4c5ccc(cc5)[C@@](/C=N/c5ccccc5)(c5ccccc54)[C@H]3C2=O)c(C)c1 253578418 YHSLTACSRZEZQB-JKCWWJANSA-N 482.583 6.257 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2C)c1 408588274 IUDQHQSSEXBSER-IEFLJDMPSA-N 485.587 5.629 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O 408602369 MZNYXSWCUTUNLF-FMCGGJTJSA-N 478.932 6.166 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1ccc(-c2cccc(Cl)c2)o1 408753435 PSCUKYLJKWZUEF-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 408781154 AZJFJSZGKGYNBI-SXFDALKKSA-N 498.051 7.552 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 408857224 SUXQPTXKYJRZSO-ODLFYWEKSA-N 473.779 6.563 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1c(Cl)cccc1Cl 408888464 VSAWIJGQYHCDGI-OPEKNORGSA-N 461.305 5.720 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1ccccc1 408929285 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463.562 6.106 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409203898 YZNKGVPLSDSHON-ZMOGYAJESA-N 455.854 6.406 30 40 JKEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1OC 409279128 GNCXVGGYBGOROG-UHFFFAOYSA-N 489.915 5.371 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1O 409281425 MIVJXHHIPMGTAH-UHFFFAOYSA-N 494.334 6.103 30 40 JKEB Cc1cccc(COc2c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1 409283306 SBEAQPXKUSCZCD-UHFFFAOYSA-N 496.567 6.122 30 40 JKEB C#CCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409292236 FTSWDOVNXPFTRD-UHFFFAOYSA-N 494.389 5.110 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409297219 KRJFNAJHZAGAPG-AWEZNQCLSA-N 490.829 6.169 30 40 JKEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OC(C)C 409299247 PKHBHYRZGYHXQV-UHFFFAOYSA-N 487.943 6.141 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc1OCC 409327942 NUQWHEHEKKWIAU-CPNJWEJPSA-N 490.444 6.127 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 409364296 WASPQPVWQNUBLW-UHFFFAOYSA-N 470.639 5.638 30 40 JKEB CCOC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 705289 UAMHMRZPYOHTGT-UHFFFAOYSA-N 482.573 5.037 30 40 JKEB COc1ccccc1OCCCn1c(C)c(/C=N/Nc2nc3ccccc3s2)c2ccccc21 1864901 ZTZZROQLOGCWHQ-MTDXEUNCSA-N 470.598 6.483 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1C 2075786 JGYDCAIHJGRPAB-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB O=[N+]([O-])c1cc(/C=N/n2c(Cc3cccc4ccccc34)n[nH]c2=S)ccc1Sc1ncccn1 2632454 JWCMKYOYWLDSEJ-JFLMPSFJSA-N 499.581 5.416 30 40 JKEB O=C(CSc1ccccc1[N+](=O)[O-])Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F 2685172 CPUQLKTUNIOLQB-UHFFFAOYSA-N 488.406 6.208 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc(OC)c1OC 4211013 WKPIJHNOWAJDJJ-CBZJRKILSA-N 474.532 5.831 30 40 JKEB CCCCCCCCCOc1ccc(-c2cn3nc(-c4ccccc4Cl)sc3n2)cc1 8398437 MIFROHHCIZKCKQ-UHFFFAOYSA-N 454.039 7.908 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 8827601 HNINFIFPEZRYPX-VWLOTQADSA-N 466.537 6.217 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccccc3)sc2c1 8996625 DRUFIBHZBCFXSY-HSZRJFAPSA-N 470.550 5.650 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3CCCc4ccccc43)n2)cc1 9010255 UFIJBJRHWSQLEP-UHFFFAOYSA-N 491.616 6.367 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9018988 PQVDSSMWCOCEQD-FQEVSTJZSA-N 468.734 5.885 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 9419672 IOGYBHZWXFINFU-CEUNXORHSA-N 475.544 7.763 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(Cc1ccccc1)[C@@H]2c1ccc(Cl)c(Cl)c1 9424943 RPMUOYJYXZYPJN-HHHXNRCGSA-N 477.435 7.810 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9425099 CIBNJOCWQWLFJP-PPHZAIPVSA-N 483.564 5.230 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc([C@H](C)CC)cc3)c(OCC)c2)SC1=S 9425578 DVAUDNWYKQBDEA-ZZMKYJANSA-N 497.682 6.444 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccc(C)o3)cc2)c1 9462273 UCIMPWZLTMHIDN-HHHXNRCGSA-N 494.547 5.649 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 9499665 ANWDMFADMSZHKL-UHFFFAOYSA-N 487.334 6.188 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)c(/N=C/c3ccc(O)cc3)c2-c2ccccc2)cc1OC 13381856 YNWRJFMCNLUNPN-AJBULDERSA-N 475.548 6.680 30 40 JKEB N#C/C(=N/Nc1ccc(Br)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 13648362 XSFQXTLSKNUAOE-IWIPYMOSSA-N 452.164 6.219 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)S2)cc1 14008614 YONQFOPEWHLJAW-IWIPYMOSSA-N 488.565 5.426 30 40 JKEB CCCCc1ccc(/N=N/C(=N/Nc2nc3ccccc3nc2Cl)c2ccc(OC)cc2)cc1 15218139 JZQFGRIRSRPBOQ-UYCNHXPZSA-N 472.980 7.192 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1O 16384149 HLAUJIGSAOGVQP-LGJNPRDNSA-N 488.297 6.775 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Cl)ccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18197739 NLQRSUGGKOONTL-CPJLOUKISA-N 488.012 6.559 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc12 19804971 GIERQWPCPRRVJW-CCLHPLFOSA-N 453.538 5.383 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 19904443 XLLACHCNVFOXIT-COYUYZSTSA-N 491.584 5.113 30 40 JKEB Cc1cc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc([N+](=O)[O-])c1C 27527391 WUEQBINXKAZQEC-SSEXGKCCSA-N 492.575 7.934 30 40 JKEB Cc1cccc(COc2ccccc2/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c1 35656686 TXBRUZIUAOGPJD-LXIZZWGISA-N 458.539 5.506 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)c1 59533542 SCDDPWHLWBZCNE-OYKKKHCWSA-N 473.554 5.551 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1 59959554 HEYQNRKIEXJLFJ-CNXRAYQQSA-N 464.525 5.515 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(OC)cc3)NCC)C2=O)cc1 96026166 YOGOAOBEWOADIF-QHCPKHFHSA-N 483.634 5.317 30 40 JKEB CCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)cc1 97947373 MZYAGGZUYIWAPY-QQTULTPQSA-N 491.657 5.894 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 100241718 NCPFROAQCNLQJX-OBGMXFBLSA-N 459.929 5.921 30 40 JKEB O=C1/C(=C2/Nc3ccc4cc5ccccc5cc4c3C2=O)Nc2ccc3cc4ccccc4cc3c21 100368892 FESVYIZSXNGXIE-FLWNBWAVSA-N 462.508 7.428 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@H]2c2ccc(Br)cc2)no1 101072970 DWNDGPYZIOCTJP-YDJIHCHBSA-N 479.286 5.118 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102518362 VBAWRWTUAMIYJX-NPJIAGGLSA-N 478.633 5.145 30 40 JKEB CCN1/C(=C2/S/C(=N\[C@H](C)c3ccccc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 102591800 CUSQGVUWCQOFMR-FCRVFPROSA-N 471.651 6.993 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102694942 ONCVGNXYWBWSHW-AYWGPLOBSA-N 499.548 5.702 30 40 JKEB O=C1[C@H](/N=C/c2c(O)ccc3ccccc23)CON1C(c1ccccc1)(c1ccccc1)c1ccccc1 104098037 FGRZFKGEODEVSX-NHPPUKNOSA-N 498.582 6.099 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3Cl)N(C)C(C)(C)C[C@H]4C)S2)cc1C 260568155 NPKPYHGTSHFCBZ-OLIBUNOHSA-N 454.039 6.570 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1cccc(F)c1 408528972 GBRZFWHYWWMXEJ-BKUYFWCQSA-N 468.937 5.958 30 40 JKEB C=CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1Br 408574003 UJJWFJDATZGERI-OAHLLOKOSA-N 480.156 5.666 30 40 JKEB Clc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)c(Cl)c1 408731971 NRCGFEFXRZLUPK-UZWMFBFFSA-N 467.399 8.869 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3/SC(=Nc4cccc(Cl)c4)NC3=O)c2)cc1 408749978 VSIHNAKPGSRSFU-FYJGNVAPSA-N 484.986 5.308 30 40 JKEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1cccc(Oc2ccccc2)c1 408753957 RZSQEFBHFNYBAC-XSFVSMFZSA-N 498.345 5.975 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4Cl)NC3=O)c2C)c(C)c1 408777384 ZNVRTUBIJZMHLO-MTJSOVHGSA-N 470.425 6.909 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1C#N 408783592 NIQGQUUZNXMFOR-PKYOQBLNSA-N 481.621 6.028 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1Br 408864365 UULPREWAIDUZRK-XWHUXBOCSA-N 485.447 6.640 30 40 JKEB O=C1/C(=C/c2ccc(O)c(I)c2)S/C(=N\c2ccccc2)N1c1ccccc1 408904827 PDYVTXLHMKRMMR-NJMAKWBESA-N 498.345 5.805 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)S/C1=N\c1ccc(C)cc1 408909499 DFUKPNMSTQQFIF-HUOZHCEOSA-N 461.543 6.486 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)c2ccccc12 408913113 PMBVELXMAMBZOA-GEZLPURSSA-N 456.611 7.094 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1C 408913624 QYBZRGWFRVFLQQ-HYXNHMAPSA-N 486.040 7.139 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Cl)cc1Cl 408931308 JUNLOMJEQGQRJE-STBIYBPSSA-N 485.411 6.558 30 40 JKEB COc1ccc(COc2ccc(-c3c(C#N)c(N)nc(C)c3-c3ccccc3)cc2OC)cc1 408978756 JURVYROLOLUYQC-UHFFFAOYSA-N 451.526 5.774 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc(Br)cc1 408978777 JZYBXMANFLXPFN-UHFFFAOYSA-N 464.363 5.431 30 40 JKEB COc1ccc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc1[N+](=O)[O-] 409036315 VOXGOMFJNHIJFP-UHFFFAOYSA-N 472.541 5.260 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 409060459 VNCMBYKAHQYHPA-MZJWZYIUSA-N 499.423 6.401 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)sc2c1CCCC2 409065798 UHEMWSBJJAUOMH-VYYCAZPPSA-N 471.022 6.624 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(Sc2ccc(Cl)cc2)cc1 409071101 NHLKGDUGBBJOOM-NDENLUEZSA-N 457.407 7.036 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409110955 AYCJUAVLAIPUJT-UHFFFAOYSA-N 470.440 7.929 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/c2ccc(C)c(C)c2)c1 409203284 VGVKRJSUNAAROL-VULFUBBASA-N 451.364 6.142 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1 409211072 MLBQCSANBPWUGN-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)c(C)c1 409229024 INUMMSWJJVLSER-MTJSOVHGSA-N 467.388 6.526 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)S1 409251882 QVAPYPUSTJVSGV-MFKUBSTISA-N 472.013 7.101 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409276784 WKGNNXCLJXPITF-QGZVFWFLSA-N 471.944 6.523 30 40 JKEB C=CCn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409305970 OQXBBBBXVSPFAY-UHFFFAOYSA-N 472.470 6.105 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccc(Cl)cc4)o3)cc12 409308094 WFKZADCGEUIGPW-UHFFFAOYSA-N 495.922 6.614 30 40 JKEB N#CCOc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409309292 FBMNTNMZCHWPIP-UHFFFAOYSA-N 499.796 5.645 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409316698 MXAXSGFWNDGTFK-UHFFFAOYSA-N 454.299 5.393 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409324133 SHQVRXDVLVATFC-LLVKDONJSA-N 463.719 5.116 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(Br)cc1 409377615 IRVSVUPWFAFKOD-WGARJPEWSA-N 483.362 5.334 30 40 JKEB C[C@H](Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)C(=O)O 1531383774 PPPFHGGKJONKQQ-ZKJHFGPLSA-N 482.323 5.104 30 40 JKEB Cc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 985250 HBARLUBOCMXGNF-RCRUUEGKSA-N 480.564 5.760 30 40 JKEB CC(C)(C)c1ccc(Sc2c(F)c(C#N)c(C#N)c(F)c2Sc2ccc(C(C)(C)C)cc2)cc1 2371870 LWYOSJKZMMIZKR-UHFFFAOYSA-N 492.660 8.606 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4758278 KTDRRIFHPBRCMS-PGAJIAHISA-N 466.772 7.453 30 40 JKEB COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1CSc1nc2ccccc2[nH]1 8399115 GUCDOSJNXVIKPO-GXDHUFHOSA-N 466.562 6.619 30 40 JKEB O=C(/C=C/c1cn(C[C@H](O)CNCCc2c[nH]c3cc(F)ccc23)c2ccccc12)c1ccccc1 8771551 HSBKRUINJNCCAM-BQJUAITNSA-N 481.571 5.351 30 40 JKEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 8821037 WLJYFOCDELSPPC-WOJGMQOQSA-N 459.752 6.254 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9288725 BQNHKQBKSGHMEW-HTAPYJJXSA-N 496.369 6.088 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(Cl)cc2)cc1C 9356917 YASOOTXQRSWHDA-HSZRJFAPSA-N 471.981 5.442 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)c2C#N)C1 9494041 DXJZXWVYIMKUBR-SECBINFHSA-N 485.944 5.190 30 40 JKEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 12375531 FDZCAUQHSISCTE-FYJGNVAPSA-N 455.366 6.464 30 40 JKEB Cc1cccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2cccc(Br)c2)c1 12584139 JIWNNJLZQKGSIE-HSZRJFAPSA-N 476.418 6.452 30 40 JKEB Cc1cccc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)nc12 12634231 KBKPGUGRKZPKJJ-OAQYLSRUSA-N 460.942 6.041 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(c3cccc(C)c3)C1=O)S2 13286303 AEHPMPNFPNRTFB-SCMILFJUSA-N 473.623 6.491 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccc(C4CCCCC4)cc3)c2C#N)C1 14273289 VZTFMMNPTJSUQW-HXUWFJFHSA-N 450.648 6.836 30 40 JKEB O=C1N=C(/C(=N/Nc2ccc(Cl)cc2)C(=O)c2ccccc2)S/C1=N\Nc1ccc(Cl)cc1 16451223 NIHBGWQQUMGALL-ATBIOFAJSA-N 496.379 5.742 30 40 JKEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 16729098 DUDBZYBBHYRZHC-UHFFFAOYSA-N 487.478 6.074 30 40 JKEB COc1ccc(CCN/C(=N\C(=S)Nc2cccc(Cl)c2C)Nc2nc(C)cc(C)n2)cc1 16957070 TUMLPFDDHDNXNY-UHFFFAOYSA-N 483.041 5.061 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(C)cc1 20196527 KBOCPMKQXBKWOG-MUFRIFMGSA-N 468.981 5.767 30 40 JKEB C=CCOc1ccc([C@H]2[C@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 20792364 NLNUPLDRTZKUMR-GKRYNVPLSA-N 475.523 5.800 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1 26456545 XRTMECWNIUCASO-AVRWGWEMSA-N 457.505 5.122 30 40 JKEB CCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2cccc3ccccc23)C1=O 31879825 XBHHYMRFRYYHFR-GJYMLHQRSA-N 461.587 5.491 30 40 JKEB C=CCN1C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(N(C)C)cc1 34772091 FHOYKDGPTFBACT-WOLKEBGGSA-N 461.418 5.122 30 40 JKEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 59106004 OKWDJZVAAKIRNV-FOKLQQMPSA-N 496.394 7.027 30 40 JKEB FC(F)(F)c1cc(NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 95742751 FYZPZDNZEGWIFT-UHFFFAOYSA-N 456.230 7.201 30 40 JKEB CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 100167342 HHIXUSZIWFMGIZ-KJFHWCLQSA-N 499.783 10.205 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1Br 100286169 DWIUERWQVWGPMR-YVADOFBFSA-N 471.420 6.394 30 40 JKEB CCCCCCCCCCCC(=O)OCCNC(=O)COC(=O)CCCCCCCCCCC 100302688 HIIDBCWISJPGSI-UHFFFAOYSA-N 483.734 7.031 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C 102531657 NJJYBCPBNXWNFW-SELCWUDQSA-N 459.354 5.693 30 40 JKEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(C(=O)c2ccccc2)cc1 102947574 UXZWZNCQPYOGPM-BXVZCJGGSA-N 496.364 5.525 30 40 JKEB COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccc(F)cc3)C2=O)cc1OC 102962109 VTCUPUJOERRELY-XMQMNSMNSA-N 493.560 5.003 30 40 JKEB Cc1ccc(CN2C(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S/C2=N\c2ccccc2)cc1 102962151 IVTSRKKPJSIJHO-NGNZEAJZSA-N 497.542 6.174 30 40 JKEB FC(F)=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531452 WXLBVYLZZRCFAH-UHFFFAOYSA-N 496.107 7.166 30 40 JKEB Cc1ccc(C)c(NC(=O)[C@@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)c1 215723609 ZOTQKMRIJTVPOH-IAEWTUJKSA-N 486.040 7.575 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)c1ccc(Cl)cc1Cl 408597353 YMIYWPPSKIWNLI-UHFFFAOYSA-N 484.408 6.478 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)S2)cc1Cl 408738625 MPTUYSNPVXHPDA-YSMPRRRNSA-N 485.008 7.272 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)c(Br)c1OC 408752920 MBBFJBCEWHHQDN-NTEUORMPSA-N 453.745 5.011 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(I)cc1 408772948 NRHHXEPMNUPSPY-JYRVWZFOSA-N 475.138 5.490 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 408940695 OOQVQVXSNQMAEG-ILAONYIHSA-N 456.589 7.982 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4Cl)c3C)S2)cc1 408962435 SAYALCUVNYGFGZ-SRZZPIQSSA-N 472.397 6.301 30 40 JKEB Fc1cccc(COc2ccc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)cc2)c1 408979138 OYNJPUBTPLYZCE-FDAWAROLSA-N 470.613 8.327 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2C)cc1 408981428 BDMQKDWGQZDVSW-UCQKPKSFSA-N 489.959 5.287 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409080735 MLQOTOYXDFFCDD-FSJBWODESA-N 486.824 6.006 30 40 JKEB Cc1cc(O)nc(Sc2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C#N)CCCC3)n1 409108256 SVFGYEBSQMVNDR-FOKLQQMPSA-N 451.533 5.113 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc12 409132489 ZZXQTYJCMAYJPY-SANMLTNESA-N 499.563 5.282 30 40 JKEB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409174637 WATBULJBGFTNGE-SRZZPIQSSA-N 494.334 5.550 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409199110 BLGAYEIEGTWTLR-AFUMVMLFSA-N 464.370 6.219 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(I)c1OCc1ccccc1 409199236 AITLFCRKVMWSTL-MFKUBSTISA-N 487.337 6.028 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(OCc2ccccc2)cc1 409208623 HFCBHEDYJOBFSM-KWUUABPOSA-N 487.669 6.762 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409211717 OADFZJYZOPEDOR-VULFUBBASA-N 483.362 6.702 30 40 JKEB CC(C)OC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409284578 UARHQMAAQJDFMI-UHFFFAOYSA-N 481.980 5.310 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c2ccccc2cc2ccccc12 409285088 WIISAEBHVNMOFE-UHFFFAOYSA-N 456.343 5.910 30 40 JKEB C=CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409332241 GKIJJKLXEMHVGS-HNNXBMFYSA-N 470.367 5.128 30 40 JKEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2cccc(F)c2)cc1 409360246 ZJUWSEXTSAXZBX-UHFFFAOYSA-N 482.515 5.110 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2F)cc1OC 863472 NOLPMFAWLVVXTG-HFJWLAOPSA-N 479.548 5.156 30 40 JKEB CCN(CC)C(=O)c1sc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(C#N)c1C 995351 FSOMFJASFQYNGV-UHFFFAOYSA-N 456.955 5.279 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1O 2103928 LWHKWPLBZPXOSW-XRKKSIEBSA-N 452.482 5.878 30 40 JKEB N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1 3245137 QAVDXQOVTQRSTD-UHFFFAOYSA-N 452.474 5.368 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1OC 3323441 XPPVZKBINMAJHC-UHFFFAOYSA-N 456.571 5.538 30 40 JKEB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 4635502 BJGLNJIZLHXDEC-OAQYLSRUSA-N 460.883 5.965 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC(=C(Br)Br)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 4777618 XDDMZNADWGQPRQ-CERPAYOZSA-N 458.234 5.491 30 40 JKEB biogenic,in-vitro COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CSc1nc2ccccc2[nH]1 8399112 MVTNDQYHVUKHLO-VQHVLOKHSA-N 458.627 6.663 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2F)nc2scc(-c3ccco3)c2c1=O 8668786 AFXLLXNHSDETSF-ZDUSSCGKSA-N 455.536 5.162 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)n1nc(-c3ccccc3Cl)nc1N2 8741850 ZYUZAAOKMVMLSN-AREMUKBSSA-N 482.971 6.200 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(F)c(Br)c1 8781193 XYAQDFFYTURSJZ-QFIPXVFZSA-N 450.351 6.942 30 40 JKEB Cn1c(/C=C2/S/C(=N\c3cccc(Cl)c3)N(c3cccc(Cl)c3)C2=O)nc2ccccc21 8869994 MFDYNFSCERUCBT-ZDGMEELJSA-N 479.392 6.689 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 9065096 IVROCOBORYQCSU-HSZRJFAPSA-N 488.540 5.844 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)c1ccco1)c1ccccc1N2 9264275 VGDZHSSBMFPEHJ-WINIVTDRSA-N 450.494 6.087 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9272338 VJYPIWNIKGLDHU-NRFANRHFSA-N 471.494 5.296 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 9273007 WBXGIUVXBQTXKO-QFIPXVFZSA-N 492.399 5.561 30 40 JKEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 9273029 MBLWBKDQDVGMOU-VWLOTQADSA-N 456.542 5.203 30 40 JKEB CN(/N=C/c1ccc(Br)cc1)c1nc(-c2ccc(Oc3ccccc3)cc2)cs1 9310988 ZHLRHNVITLUXRC-MFKUBSTISA-N 464.388 6.835 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccccc2s1 9358065 WOUFPHIVRPFKPW-QFIPXVFZSA-N 456.523 5.396 30 40 JKEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)cc1 9427692 TWQUPFJDEWSWDO-UBUZMBAGSA-N 493.972 5.199 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccccc1Cl 9463919 OTFYOECECXVHGK-DFXYEROKSA-N 499.054 7.558 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3)cc2)c1 9507686 GJAVIFNERSDBNU-NDEPHWFRSA-N 490.559 5.748 30 40 JKEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccc(F)cc1 12413041 IRAIJXTYUVMPEQ-WOVHNISZSA-N 489.568 5.598 30 40 JKEB COc1cc(/C=N/OCc2ccc(-c3ccc(Br)cc3)o2)ccc1OC(F)F 12565282 SGFKASKPFQYEEK-BHGWPJFGSA-N 452.251 5.870 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2ccccc2OCC)c2ccccc2)nnc1-c1ccoc1C 12776526 BDZKTHFOFZQVFX-HSZRJFAPSA-N 474.586 5.903 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S 13944060 FTFZXRBKYNMDEC-DEDYPNTBSA-N 492.018 5.202 30 40 JKEB N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)Cc2cccc3ccccc23)CC1 15840295 JFOQYZLADURICX-JLHYYAGUSA-N 482.971 5.415 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)cc1 16161390 DZBJGLZXYLLWGN-NDENLUEZSA-N 452.919 5.752 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC(C)C)cc1 20192192 FQQVIWBZUREXBA-DEOSSOPVSA-N 485.024 5.437 30 40 JKEB N#Cc1c(Cl)nc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(Cl)c1Cl 25175803 HORFNOWLFHOCKF-UHFFFAOYSA-N 478.689 5.286 30 40 JKEB C=CCn1c(Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)nnc1C1CCCCC1 25286354 LPBOSUXAFLBFDK-UHFFFAOYSA-N 484.695 5.117 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc(Nc2ccc(C(C)(C)C)cc2)c1=O 28527376 CVECMOIMWPTGBD-UHFFFAOYSA-N 475.445 6.465 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(OCC)cc1 30738704 HAQGHMRVRYRLIZ-QDJRPKQISA-N 453.633 6.250 30 40 JKEB CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(OC)cc3N2CC)C(=O)N1CC 33656761 IKUWJKBSQMJZHQ-RMEKRLHFSA-N 479.631 5.383 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 66091514 RFYJABQFOXCFOL-XMMPIXPASA-N 459.546 5.454 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)c1 83316780 QVNCKJAERCFTLP-MTJSOVHGSA-N 467.388 6.086 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F 100773434 FUXWSEUPHKCISH-QQKBAMFOSA-N 469.488 5.870 30 40 JKEB COc1cc2c(cc1OC)-c1cc(-c3ccc(OCc4ccccc4)c(OC)c3)c(C#N)c(=N)n1CC2 101332868 OCGGXLKSJOQNPO-UHFFFAOYSA-N 493.563 5.334 30 40 JKEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)S2)c1 109036792 MWEDRLXVBHUEJQ-IWIPYMOSSA-N 471.582 5.521 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OCC 214401647 RHJJQFSGDDOPGF-RGVLZGJSSA-N 464.370 6.193 30 40 JKEB C=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 253589857 XVQMMBCGLUVWHV-SATVFNQBSA-N 494.453 5.651 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2ccccc2c1 408595817 OSNYAJSIGRBUAZ-UHFFFAOYSA-N 480.593 6.080 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 408630084 NHXAUGUOTLNWHE-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(C)cc1 408909793 FANXKXZPGRDDNK-MSEAJBSGSA-N 481.621 6.848 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccc(C)cc1 408912877 OLILUELGQAWFHL-YDYOOVDUSA-N 495.442 7.420 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 408918568 MABLXAXCAYCARC-PIINERKHSA-N 498.564 6.400 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@H]54)cc3)cc2)cc1 408945344 WGLWAHPEDPZISL-TUEGPZCLSA-N 470.616 8.151 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnc(C)s4)c([N+](=O)[O-])c3)S2)c1 408990210 JXNSEKSBJREGGM-ZDLGFXPLSA-N 483.600 5.414 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1c(OCc2ccccc2Cl)ccc2ccccc12 409038536 PBEJFAFATRMLMW-KNBZMSCYSA-N 478.795 6.786 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409064914 JCMRRZUTSOEQBG-YDZHTSKRSA-N 460.895 5.084 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1 409077084 CUAZFRRUTSAZAM-XFRWXITDSA-N 492.962 6.135 30 40 JKEB CCCOc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1 409087280 BYWIWFBRYMCEPZ-GDNBJRDFSA-N 465.141 5.345 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1 409087767 ZNZAOBWWIZSFRN-FOXVTAEVSA-N 469.821 7.060 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)c3ccccc32)cc1 409139710 DMQWWTBEOYMWFZ-MXAYSNPKSA-N 483.980 6.451 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(OCC)c1OCc1ccccc1 409202454 QWFGMAUZVFVBCW-WZNPNLAZSA-N 478.658 6.482 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409275476 JOLNHZFKJQMSGF-NSHDSACASA-N 493.745 5.089 30 40 JKEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409275701 LKPYSSVMZWJRNP-UHFFFAOYSA-N 496.479 5.174 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccc5ccccc5c4)c3C)C2=O)s1 409336363 NVOHWABMPLXVNB-ALNUNVNKSA-N 458.612 6.079 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)o1 409391413 ICNXNBPLTPQBBI-BCHBDCPOSA-N 486.406 5.442 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)CC 409403011 KDYCDADDRVXVIB-SFHVURJKSA-N 475.976 6.175 30 40 JKEB C=CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531224931 FUSDXMCYOPNZMJ-AZRQGOPLSA-N 474.786 5.773 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 1413468 QMLLDIPHGCUPQK-VWLOTQADSA-N 486.955 5.651 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2scc(-c3ccccc3)c2c1=O 3334340 MJKVLBXLJMULTQ-LJQANCHMSA-N 489.666 5.541 30 40 JKEB CCCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc12 3368594 KIWZODWDOSMSFS-UHFFFAOYSA-N 493.625 7.213 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1c(Cl)cccc1Cl 3418993 XBOKTLFROJQOCZ-GOSISDBHSA-N 478.206 7.445 30 40 JKEB Cc1ccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3ccc(Br)cc3)o2)cc1 6245475 DLNXFWJZTPUQAD-WYMPLXKRSA-N 490.321 5.533 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4cc(C)ccc4C)N(CC)C3=O)o2)cc1 8452667 NOPCOHDELUMULK-VEDQWSTJSA-N 474.582 6.364 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1c(-c2ccccc2)nc2ccccn12 8835073 RDLQJAGVNHRIKO-FSJBWODESA-N 471.152 5.983 30 40 JKEB Cc1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 8872836 CPNFYAAENFYQRG-ZMFRSBBQSA-N 498.503 5.059 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(Br)c1)C=C1c3cc4c(cc3CCN12)OCO4 8876608 ZLRQXSYDDUGYRL-SFHVURJKSA-N 450.332 5.181 30 40 JKEB biogenic COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc1 9019024 VLILULKVPHHGKL-KPURRNSFSA-N 480.608 6.750 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 9053586 FMQSUVLCHALOFP-CCLHPLFOSA-N 463.537 5.550 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(Cl)cc1)c1ccco1 9123678 HKKWGSGXLANLIY-SFHVURJKSA-N 454.866 5.465 30 40 JKEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9186797 QBYZVSAXSQQIFV-OAQYLSRUSA-N 488.521 5.076 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)n1 9244712 XUCDASKYGVQEKS-KRWDZBQOSA-N 455.584 5.323 30 40 JKEB CC(C)(C)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 9311791 LARDULIIMCZMSR-QCFMCPCVSA-N 489.062 9.513 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(SC(F)F)cc2)N(Cc2ccccn2)C1=O)Nc1ccccc1 9403437 CJYVKXYFHUGPRB-QGWGLQGESA-N 498.580 5.557 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9447314 XHOYPPZWMXWCEI-QFIPXVFZSA-N 462.889 5.366 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)cc2)c1 9464107 GCUQEMSAERSAKB-DEOSSOPVSA-N 482.561 5.813 30 40 JKEB O=C(/C(=C(\S)Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(Cl)cc1Cl 9561948 VYUJWNDDMXWJBQ-UHFFFAOYSA-O 452.386 6.485 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1Cl 9969591 IYZMOXGSELFGAB-OAQYLSRUSA-N 455.869 5.249 30 40 JKEB CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1 12549072 GJGKOVQKUSIVQP-IOYDYCAWSA-N 491.588 5.427 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(C)c1 13549585 UZVWSDUUNYWMQQ-VWLOTQADSA-N 456.542 5.347 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1 13841986 GSMGVNIOOZOPFL-UHFFFAOYSA-N 493.814 5.190 30 40 JKEB O/N=C1\CCCCCC[C@@H]1N1CCC(CCCC2CCN([C@H]3CCCCCC/C3=N\O)CC2)CC1 16137906 ZVIRSQBVIUCSIQ-DSMSOETDSA-N 488.761 6.687 30 40 JKEB Oc1ccc(/C=N\c2ccc(-c3nc4cc(/N=C\c5ccc(O)cc5O)ccc4o3)cc2)c(O)c1 16429692 HXWDVNOIUXXJQS-SYACUJGXSA-N 465.465 5.818 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1 17137927 INYCUNUXTXTFGU-LJQANCHMSA-N 499.386 5.476 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(OCc3ccccc3)c1)n1ncnc1N2 18197948 VPHQXIPVFDLYFC-DFBJGRDBSA-N 454.555 5.334 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 19312930 QIRWFVOSDBEAIQ-RUZDIDTESA-N 461.558 5.051 30 40 JKEB Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccccc1Br 19841767 PHOUCAOJTNEJCU-UHFFFAOYSA-N 490.445 6.820 30 40 JKEB C=C(C)COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 19911131 UIVBQLCGLCOZRK-AREMUKBSSA-N 476.617 5.260 30 40 JKEB O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 22574793 BGUCTYNRJKDVKT-XGCWNURASA-N 464.956 6.587 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc4ccccc34)ccc2O1 26842298 YMAKGQRIHPBHER-WGDIFIGCSA-N 465.505 5.535 30 40 JKEB N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccc(N3CCc4sccc4C3)cc2)CC1 62592061 PTVMVTQJZCGRFJ-UHFFFAOYSA-N 499.596 5.286 30 40 JKEB C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(OC)cc2)cc1 96115448 QCBMWBOCEYCUSR-RPLLCQBOSA-N 483.520 5.288 30 40 JKEB biogenic CCN1/C(=C2/S/C(=N\CCc3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102144446 XLDWIGVIPHZFRB-CNPBBGJZSA-N 475.614 6.306 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102770908 AFNGIQRNZACZSV-YREDKMEYSA-N 481.592 5.798 30 40 JKEB CC(=O)O/C(=C1\C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O)C(F)(F)F 118915704 NBJBKSDSMJNQOA-ZRZWKPHLSA-N 468.512 5.439 30 40 JKEB in-vitro CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 226694270 VEHANXJEPXCDQW-DTCNRHLISA-N 480.564 5.349 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 254506021 FYBWGBSSUACVGO-NONVMONDSA-N 464.352 5.137 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCc2ccccc2Cl)c(Cl)c1 408532218 SUBXNVAFRQSXRT-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccccc1F 408533631 ZPNBVALTYAQOPH-BKUYFWCQSA-N 468.937 5.958 30 40 JKEB CCOc1cc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1C#N 408575543 WLXGTMPCUKORJZ-QFIPXVFZSA-N 475.932 6.079 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1F 408594173 GQIHKCICUQBABN-UHFFFAOYSA-N 482.968 5.720 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)ccc1C 408594663 JFUWLUALLQXYDE-UHFFFAOYSA-N 479.005 5.889 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C(\Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408633828 MFDVCUGCCLHJFQ-STZFKDTASA-N 461.930 5.508 30 40 JKEB C=CCOc1c(Br)cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1OC 408635314 ZASBDCKVYGTESB-BOPFTXTBSA-N 461.337 5.117 30 40 JKEB COc1ccc(/C=N/c2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)cc1 408719046 HRSJNFCAYWGHMV-VFLNYLIXSA-N 466.449 5.702 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/N=c3nc(O)c4ccccc4n3-c3ccccc3)cc2)cc1 408729180 ADYHHRQIJDWLBJ-RDRPBHBLSA-N 491.507 5.153 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1ccc(F)cc1 408737639 FMXUVUSDLXQIMX-FMCGGJTJSA-N 482.964 6.267 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2cccc(C)c2C)c1C 408796935 QKVCTAFLMUPKIH-VWLOTQADSA-N 452.554 5.452 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408843559 GANWCGNXGBERRK-STKRCPKJSA-N 484.665 7.811 30 40 JKEB COc1cc(Br)cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1O 408845976 WZIOZYVTLSTDRZ-XMMPIXPASA-N 478.386 6.626 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC#N 408908340 RMLRVZHQVRXPFX-CEWATRBNSA-N 483.593 6.353 30 40 JKEB O=C1C(=Cc2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C(=O)c2ccccc21 408913026 JRDLZSSLGVWFIS-UHFFFAOYSA-N 459.328 7.188 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCc1ccccc1 408930738 BJQKMORGIXWZDB-WPWMEQJKSA-N 481.390 5.624 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@@H]54)cc3)cc2)cc1 408945347 WGLWAHPEDPZISL-VWIYFCBLSA-N 470.616 8.151 30 40 JKEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)c([N+](=O)[O-])cc1OCc1ccccc1 408981717 WIFBAPLWSFSXTA-UHFFFAOYSA-N 452.470 5.365 30 40 JKEB CCOc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)Nc1ccccc1C 409013827 WCYSGLYVSARMOH-OGLMXYFKSA-N 454.530 5.405 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(Cl)cc1Cl 409030735 FLOQIZLGZXMHOB-IJFXDBOGSA-N 493.206 6.295 30 40 JKEB CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3c4ccccc4cc4ccccc34)c(C#N)c2=O)cc1 409198101 XAPZMVZLMBTGTF-NXVVXOECSA-N 487.515 5.678 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 409199333 CAEWIEMFVOKNIY-AFUMVMLFSA-N 469.335 5.234 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1C 409265655 NHCKXGULXVDYAQ-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB CCn1c(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409276976 AERRLSSHCXKEPQ-UHFFFAOYSA-N 465.395 5.622 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OC(C)=O 409298462 WZEIYWXOIJQUSB-UHFFFAOYSA-N 487.899 5.279 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)C 409314699 GWJQSNQSWOZOQP-INIZCTEOSA-N 485.426 5.408 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1 409319558 IGUOSHJOXLNZBL-KRWDZBQOSA-N 492.442 6.706 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OC 409345399 LRWXSEJEMUFALD-ODLFYWEKSA-N 480.438 6.535 30 40 JKEB Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1 715865 VULZWFJKHXIGQU-UHFFFAOYSA-N 494.403 7.226 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 781294 MZSDNCZKASVHGO-OPAMFIHVSA-N 475.532 6.080 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)nnc1-c1ccco1 949851 UJMSLRVCLLZNQS-UHFFFAOYSA-N 471.995 5.156 30 40 JKEB CCOc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 1440489 OLSKYMULWOHUED-WENCNXQZSA-N 462.549 6.406 30 40 JKEB C=CCn1c(SCCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nnc1-c1ccncc1 1454227 SMTCMPSEZFEJDE-UHFFFAOYSA-N 497.049 5.348 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 2055504 DSIVFFWGRJVLEK-HXUWFJFHSA-N 462.384 5.015 30 40 JKEB biogenic,in-vitro CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 8433423 XSKMKLKFWBHLRI-UHFFFAOYSA-N 462.924 7.374 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccc(F)c(Br)c1 8781192 XYAQDFFYTURSJZ-JOCHJYFZSA-N 450.351 6.942 30 40 JKEB N#CCCN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)c1ccc(F)cc1 8880298 HBNRHLNFMYPIJD-UHFFFAOYSA-N 465.000 5.495 30 40 JKEB N#C[C@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1nc2ccccc2n1Cc1ccccc1 9090800 OOYBFUFRXWLZEL-VACSUVPGSA-N 496.617 5.631 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 9123756 TYWFQNFIDBBXTP-LJQANCHMSA-N 496.541 5.297 30 40 JKEB Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3O)C3=C2CC(C)(C)CC3=O)cc1 9680431 BICPGSJGSYYISB-UHFFFAOYSA-N 455.598 6.591 30 40 JKEB COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1OC 9716051 BIANYXFQNDFQIO-AOKXBXCXSA-N 479.533 5.008 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)ccc2C#N)sc2c1CCCC2 12250984 OQCKAHBHSYZYEF-UHFFFAOYSA-N 467.572 5.061 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567220 XRTMECWNIUCASO-BVZFJXPGSA-N 457.505 5.122 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC)OC(=O)CCC 14232664 GAXQHBSIZIHQNO-XMMPIXPASA-N 470.691 7.066 30 40 JKEB O=C(O)c1ccc(COc2ccccc2/C=N/c2ccccc2I)cc1 16449092 RUCRXAMWQPTHHK-YDZHTSKRSA-N 457.267 5.319 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(F)c1)c1c(O)nc(SCc3ccccc3F)nc1N2 17177776 ZONBZZLFZVVKIN-LJQANCHMSA-N 451.498 5.317 30 40 JKEB O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@H](O)c3ccc(Cl)cc3Cl)c(O)nc2c1 17887574 HITDSWDYKXJLFC-XAUWAZNKSA-N 484.299 5.100 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1Cl 21722695 YFUYJADRTDBNOV-AREMUKBSSA-N 461.949 5.860 30 40 JKEB COc1cc(C)c(/C=C2\S/C(=N\c3ccc(N(C)C)cc3)N(CC(C)C)C2=O)cc1C(C)C 33349053 BHGLQYPUSXTWNL-RZBQKTCZSA-N 465.663 6.453 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1ccc(Cl)cc1Cl 35251899 QSEUTWXWBQJQDG-UHFFFAOYSA-N 462.446 7.074 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)S2)c1 83316752 CPQPNGHSLLKYJX-NHDPSOOVSA-N 467.934 5.885 30 40 JKEB CCCCCCCCCCCCCCCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12 97950329 PEJXLEOPPZXADO-UHFFFAOYSA-N 488.764 9.513 30 40 JKEB CCCCCCCCCCCNc1c(Cc2ccccc2)c(C)c(C#N)c2nc3ccccc3n12 97950331 HXLCOPGABDNRFV-UHFFFAOYSA-N 466.673 8.201 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)c1 100116827 LPAGGHLXRNVBFF-OGLMXYFKSA-N 455.583 7.521 30 40 JKEB O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C(=N\c2ccccc2)N1C1CCCCC1 100437035 HZCNYLAPRYVUHA-WITODYBWSA-N 491.660 7.626 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(CC)cc4)nc3c2)c1O 100503687 FBISQEWGLGAGLS-VULFUBBASA-N 465.347 6.675 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(O)c3)cc2)c1 102547556 NCNAHAMSPQELFK-NXLSWJSLSA-N 498.560 5.362 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 102771394 VJDAGIGMGJIMDN-CIKQMSCWSA-N 482.561 5.554 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102933147 KKIWWQQWUPCUDB-MRJHHRETSA-N 471.494 5.139 30 40 JKEB CCCCCC/C=C/CCCCCCCCCC1=C(CN2CCN(C)CC2)C(=O)C=C(OC)C1=O 104282543 PFAOMSOCYHTNSH-MDZDMXLPSA-N 486.741 6.250 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(OCC)c2)SC1=S 408572087 FESPYJBQTNMEKB-MOSHPQCFSA-N 489.018 5.143 30 40 JKEB Cc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)cc1 408722499 UUOLJEWTBDQMPE-FZGPYELWSA-N 496.610 6.565 30 40 JKEB COC(=O)Cn1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c2ccccc21 408757563 ZYOZQOPTSHFHEW-GRSHGNNSSA-N 498.402 5.085 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(-c2ccccc2)n1-c1ccccc1 408784847 UGIHKIBSLSIBLH-JLPGSUDCSA-N 469.997 6.998 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2F)c(OC)c1 408846473 SOCDWLPNEPAYIV-AREMUKBSSA-N 499.538 5.545 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 408854316 CIYFGXMCKNCDNR-ONUIUJJFSA-N 467.569 6.792 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc(OCc4ccccc4F)cc3)cc1)N2 408943921 SSOHQHQGMWPGAI-FEHZXGKMSA-N 488.606 8.290 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)c2C)c1 408979346 BUQKRXDCWDAXKJ-UXHLAJHPSA-N 473.686 7.156 30 40 JKEB CCCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1OCC 408990974 YMLFKRCXUCGQAZ-DFKUXCBWSA-N 499.680 8.281 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2 409048096 RHRCLMNUQBSFLN-UHFFFAOYSA-N 476.356 5.056 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)c(Br)cc1OCc1ccccc1 409055902 LNSUYAYICIEPMF-AFUMVMLFSA-N 495.402 5.466 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409072638 QXDJUGIAZGRGDA-DHRITJCHSA-N 455.370 6.002 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cn(CC#N)c4ccccc34)c2C(=O)NCc2ccco2)C1 409082102 LTUJPSCYICILTM-XVIDZLOXSA-N 498.652 6.651 30 40 JKEB COc1ccc(OC)c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c1 409091390 QDHQBUUJXFOEMB-AQCJKUNZSA-N 480.630 6.190 30 40 JKEB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409103678 DZRCJXNWKBGOFB-RQZCQDPDSA-N 477.767 5.609 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC(=Nc2ccccc2)N1Cc1ccco1 409135901 SWCAVQSBWCUQAR-WNOHRPASSA-N 463.534 5.060 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 409208600 HCSOQJADFPTWDG-WYMPLXKRSA-N 459.727 6.649 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl 409255592 HWQLTZIONZRDAA-UHFFFAOYSA-N 491.971 5.794 30 40 JKEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1cccc(F)c1 409283807 QFCKDVIAENBXHM-UHFFFAOYSA-N 496.336 5.076 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O)ccc2ccccc12 409307452 UXCXSWXLMVGPKP-UHFFFAOYSA-N 450.336 5.198 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C2CCCCC2)c1C 409309183 CRJVFVKDXPAIEP-MRXNPFEDSA-N 483.454 6.478 30 40 JKEB C=CCOc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1OC 409311490 ZYXALQCFXIUNSR-UHFFFAOYSA-N 496.405 5.662 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccc2c(c1)OCO2 409333840 DMPQDTZMDIXISD-SZMDZVIESA-N 480.567 5.267 30 40 JKEB CC[C@@](C#N)(c1ccccc1)c1ccc(N=[N+](O)c2ccc([C@@](C#N)(CC)c3ccccc3)cc2)cc1 575318906 KCEISSDROWQXEU-ROJLCIKYSA-N 485.611 7.943 30 40 JKEB CCOc1cc(C)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 1531094030 QDQMUYZAKUHIBN-WGARJPEWSA-N 486.410 5.445 30 40 JKEB CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccccc5Cl)o4)ccc3o2)cc1 2054813 LSRCPKPLPJOYTD-OCSSWDANSA-N 454.957 8.456 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 2283193 GPIFZZMCFGZIKN-WKULSOCRSA-N 487.899 6.815 30 40 JKEB C=CCOc1ccc(/C=C2\SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1 2320756 REUXGKUIPQTDMX-JCMHNJIXSA-N 453.995 5.006 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2397071 YUAGQQVKDFWBDX-UHFFFAOYSA-N 492.044 5.848 30 40 JKEB Brc1ccccc1/N=C/C1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1 2900951 NDWHOTAHSQGKPQ-UVKUDMKVSA-N 466.378 7.787 30 40 JKEB CO/N=C/C(C)(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 3049041 KOTCLFSNUQOBOI-NUGSKGIGSA-N 463.148 5.516 30 40 JKEB Cc1c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)oc2c1ccc1ccccc12 3361197 DKLYRFKLMVFUSM-AWEZNQCLSA-N 458.539 5.748 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(c3ccc(O)cc3)C1=O)S2 4109176 WPUHEHRFIFVORR-SLJQUXCSSA-N 475.595 5.888 30 40 JKEB CC[C@](C#N)(c1ccccc1)c1ccc(/N=[N+](\[O-])c2ccc([C@@](C#N)(CC)c3ccccc3)cc2)cc1 4287937 HROQGZDWKDTDTB-QNJNPJRVSA-N 484.603 8.052 30 40 JKEB CCO[C@@]12CC(C)(C)C[C@@](C)(CC3=C1/C(=N/NS(=O)(=O)c1ccccc1)CC(C)(C)C3)C2 8385074 VSDWFEUDRGJUOS-JDRGGMLOSA-N 458.668 5.833 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8438562 FRLIBBSAZDPDDL-RBBKRZOGSA-N 498.417 5.504 30 40 JKEB CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 8845271 FQNLSLANGDEOOU-OAQYLSRUSA-N 476.554 5.144 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 8857123 ICSWZTZNFSNFLQ-TXAABLLNSA-N 484.335 6.096 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1[C@H]1COc2ccccc2O1 8896705 GOFQLFULRMLLEZ-JWQCQUIFSA-N 498.608 5.757 30 40 JKEB COc1cc(Br)cc2c1OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1=C(O)CC(C)(C)CC1=O 8985478 ZUXJJAWGQUPQJR-LJQANCHMSA-N 475.379 5.778 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccccc2)cc1 9088182 HOONQMAPLUALQI-IEWVHIKDSA-N 484.599 7.209 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2cccc(F)c2)no1 9110826 FXFPQBQEJRVALY-FQEVSTJZSA-N 499.336 5.657 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1 9271248 GNJNMECXFZJEOD-NRFANRHFSA-N 476.941 5.741 30 40 JKEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)c(O)c(Cl)c3)S2)c1 12469358 XXEORMRZOBXECZ-YEUWRSSNSA-N 482.389 5.078 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)cc1OC 13567948 JOLBOTZSGFHKBL-QGZVFWFLSA-N 455.938 5.202 30 40 JKEB Cc1cccc(-c2cc(-c3cccc4ccccc34)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1 13575790 DGBHAKZEIBDUAB-UHFFFAOYSA-N 474.545 7.203 30 40 JKEB Cc1ccccc1C(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 13880291 XUSODRXTQMIXGH-UHFFFAOYSA-N 484.592 6.614 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@H]3Sc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2)cc1 14671931 IJEYNKDWGMIDFW-HHHXNRCGSA-N 469.606 7.116 30 40 JKEB Fc1c(F)c(F)c(N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c(F)c1F 16525440 VTVYISXKFRYMPG-BEJOPBHTSA-N 484.255 7.138 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c(C)c1 20357019 JLAPVPBLHLILJV-MUUNZHRXSA-N 469.585 6.152 30 40 JKEB Clc1cccc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c1 33395567 KGTLEYODXDKGIX-QRQIAZFYSA-N 481.947 6.718 30 40 JKEB O=C1/C(=C/c2ccccc2I)S/C(=N\c2ccccc2)N1c1ccccc1 35085233 WTOAXKKLDJQSOB-WELATPIXSA-N 482.346 6.100 30 40 JKEB CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)NC(C)(C)C)sc3c2)cc1[N+](=O)[O-] 59488216 VJZTUFCNTZPVGH-FSJBWODESA-N 471.608 5.028 30 40 JKEB COc1ccc(NC2=C(C(=O)c3ccccc3)[C@H](c3ccccc3)N(c3ccc(O)cc3)C2=O)cc1 95101376 FTZVHUJNQXYHPB-NDEPHWFRSA-N 476.532 5.738 30 40 JKEB CCCCCOc1ccc(/N=C2\C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1 100174407 JOKJFIXOYIBFJM-HYOGKJQXSA-N 453.586 5.739 30 40 JKEB O=C(O)c1ccc(/N=C2\S[C@H](Cc3ccccc3Cl)C(=O)N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100925555 AALNWYQLZKPQCJ-SXUCZYPKSA-N 454.979 5.401 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)c1 102546751 KIKBOOYTUSPPTQ-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccco3)cc2)c1 102693731 VEQXJQPPSMHWGA-CJJGVWJISA-N 480.520 5.184 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102711381 LNXPQOUNOGRGSX-MOBKVPTQSA-N 485.521 5.393 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102728531 KLXJHGVNGACYAP-HOGKFDNTSA-N 492.959 6.278 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102735431 GPJGTWMOIIVBCG-NYSCORLISA-N 474.582 5.390 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102892239 PEGBKCHFGVNBNT-NXLSWJSLSA-N 454.482 5.161 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102925853 MHDOTHGEJCKMKY-CJJGVWJISA-N 494.632 5.026 30 40 JKEB CCCCCCCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1 103017307 FKRVUFSYZFXXLI-SANMLTNESA-N 463.662 7.849 30 40 JKEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC 408572748 RYGHAKFUSNSIKJ-NRFANRHFSA-N 488.997 5.529 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1C 408594161 GLNKZGUEFVGRNK-UHFFFAOYSA-N 479.005 5.889 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4ccc(C(=O)O)cc4C)c3C)cc2)cc1 408911881 OTZOZEYMZBTYCM-STBIYBPSSA-N 454.526 6.652 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C1=O 408917585 XTWFVRQLSSRPQY-LICLKQGHSA-N 497.197 6.004 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cc4c(cc3C)OCO4)S/C2=N/c2ccccc2)cc1 408917853 BYUNUOVQNKIQQY-KFXLMUERSA-N 458.539 5.537 30 40 JKEB COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1OCc1cccc2ccccc12 408919100 SQGLBYBNKZODSB-IPPBACCNSA-N 489.369 7.022 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 408983215 GGRHCYPIKOQLLB-MSIOFZDNSA-N 493.361 5.125 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409042081 XKOSNNKDAOXYKV-KLPHOBTLSA-N 469.360 6.004 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(N4CCCC4)cc3)c2C(=O)Nc2ccccc2)C1 409054186 HYDPIHLXXVXAQI-FKBXNUFCSA-N 485.697 7.502 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c2C#N)C1 409081132 GIEODXWQCPPXDY-XITMHSBQSA-N 472.610 6.799 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccccc1C#N 409084961 YLSPMLWIPFKDFI-LDUHGPGCSA-N 483.637 6.981 30 40 JKEB N#Cc1c(/N=C/c2cccc(OCc3ccccc3)c2)oc(-c2ccccc2)c1-c1ccccc1 409146567 ULPNQZNGSOLIFA-QNKGDIEWSA-N 454.529 7.815 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O 409151677 BVDIELFQNPDOMN-GIJQJNRQSA-N 466.881 5.170 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c(C)c1 409208498 CODBQQOUGXTRSG-LUOAPIJWSA-N 453.196 8.247 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/c2cc(C)ccc2C)c1 409212759 QWUAYOGDBAZWNZ-VULFUBBASA-N 451.364 6.142 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409218623 WILZZUAWPFZRSB-MTDXEUNCSA-N 477.969 6.959 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)S1 409232656 AYYKLASYXSZHPJ-RGVLZGJSSA-N 490.843 7.254 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC#N)c2)cc1C(C)C 409283296 SAHJGCWRAMXXSG-UHFFFAOYSA-N 466.541 5.289 30 40 JKEB CC[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409284777 VCEBWDCTZHHGGM-FQEVSTJZSA-N 453.586 6.657 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 409300773 BCTXABVZIYBWSC-UHFFFAOYSA-N 475.346 5.515 30 40 JKEB Cc1c(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)c2ccccc2n1Cc1ccccc1C#N 409338627 NDWWKNKIJBTQGP-AFUMVMLFSA-N 483.593 6.415 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409352395 ZTUSUKUHQGWOPC-DEOSSOPVSA-N 491.661 5.193 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)(C)C 409406219 WQOLGRCBQFMNJT-UHFFFAOYSA-N 461.949 5.785 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(C)(C)C)c(OC)c1 1531131588 KKHGKBHGDWIHPA-VULFUBBASA-N 486.410 5.427 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O 812940 BNABLINVLUQUQD-LMKMVOKYSA-N 491.385 6.143 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccc(Cl)cc3)C3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1 2151258 XXRATJBXKXHFJE-VWLOTQADSA-N 468.984 6.313 30 40 JKEB OC(/C=C/c1ccccc1)=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1 2256451 CLPQSMUBHOINBD-AZWSXNEJSA-N 471.923 5.777 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 2772113 OCOHEIAFHKWTEI-JIPXPUAJSA-N 475.585 5.327 30 40 JKEB O=C(Oc1ccc(Cl)cc1Cl)c1ccc(/C=N/c2cc(-c3ccccc3)ccc2O)cc1 3033565 LFBRDPNYLICQEF-MUFRIFMGSA-N 462.332 7.336 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccccc3)CC2=O)N1 3098524 PAAHFZFFABDSMK-YUDQIZAISA-N 499.651 6.711 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1O 6600445 QBIRYTNBOVFCNG-UHFFFAOYSA-N 481.633 5.513 30 40 JKEB Cc1ccc(/C=C\c2cc(/C=C/c3ccc(C)cc3)nc(SCc3ccc(Cl)cc3)c2C#N)cc1 8763275 RHVCHFWYSXFTTJ-VMGXVOIUSA-N 493.075 8.857 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8973577 UVGFVORYEKRPEI-JOCHJYFZSA-N 488.590 6.014 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9008708 MELIEIBAUVNDEI-NRFANRHFSA-N 478.932 6.180 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@H]2CC(C)(C)CC(=O)[C@@H]21 9355106 RGUCLKHGCDFNOL-NJTBCWBZSA-N 457.614 6.316 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9375101 REVFUVPDYVJNTK-PIIWDFAUSA-N 495.619 6.129 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c1 12374612 JMSAYCOEFLKIAR-YSURURNPSA-N 494.830 5.163 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](c2ccccc2)c2ccc(OC)cc2)nnc1-c1ccoc1C 12738847 PFLJGSXGIGQJAB-XMMPIXPASA-N 474.586 5.039 30 40 JKEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CC[C@H](C)Sc2ccccc21 13113151 IWESGRZKKYOKQK-KRWDZBQOSA-N 484.622 5.192 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1 14279084 SFTFXIIWPNAERM-FSNWXROXSA-N 499.463 7.989 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N/c1ccccc1C 15466786 FNRAOWJJJZBTDH-XQTMCRIDSA-N 481.927 5.814 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1F)c1ccc(Br)cc1 18144238 FVBBMMSANMODSR-JOCHJYFZSA-N 480.333 5.409 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 19804598 GQMFWONYGSJUFP-XMMPIXPASA-N 471.940 5.660 30 40 JKEB Oc1c(Br)cc(/C=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1Br 32109262 IKBKFAASLSRXCE-SCDVKCJHSA-N 471.149 5.626 30 40 JKEB COc1cc(C(=O)/C(=C/c2ccc(OC(F)F)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC 32642223 ZMGNQIKBUQGJAF-PDGQHHTCSA-N 480.467 5.614 30 40 JKEB O=C1/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C(=N\c2ccccc2)N1c1ccccc1 33921156 KTJLPQXANMDFGJ-CQQKDQNOSA-N 491.399 8.062 30 40 JKEB Cc1sc(N/N=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc1-c1ccccc1 59193883 SGZGUHSOCBMCCK-MFKUBSTISA-N 458.499 5.692 30 40 JKEB Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59249007 SNQLDSNBRAVVET-YSURURNPSA-N 475.726 5.657 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)cc1 102485011 IUIAKSBFACFAJF-JBCNATCCSA-N 455.407 5.779 30 40 JKEB COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 102799302 IIHIALKNSYYHDA-MRJHHRETSA-N 464.315 5.084 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)cc1 102930899 ZDVADZBKOHBRTB-BUANBSPESA-N 454.551 5.848 30 40 JKEB CCn1c2ccccc2c2cc([C@H](C3=C(O)CC(C)(C)CC3=O)C3C(=O)CC(C)(C)CC3=O)ccc21 103898395 BTOILXKJJPXFDQ-MHZLTWQESA-N 485.624 6.674 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N 106706399 DKPTUAVLDLIZIL-QFEZKATASA-N 470.550 5.691 30 40 JKEB Cc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1ccc2ncccc2c1 137754347 QIZMXZMAZZDYIC-UXHLAJHPSA-N 478.577 7.452 30 40 JKEB COC(=O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)C1=C(O)C3 263609168 UTGJLVRYERPPGB-ZJBQKJQISA-N 458.639 5.671 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cccc(Br)c2)S/C1=N\c1ccccc1 408873801 XDEAWADSGRVSSZ-MNUWZKAXSA-N 455.421 6.632 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(Cl)ccc2OC)NC1=O 408881505 MPIFHHZQKFSLEG-ZDLGFXPLSA-N 479.783 5.568 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)S/C1=N\c1ccc(C)cc1 408913302 PWIUEADHADJRQD-YCJCGMCGSA-N 475.570 6.876 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(C)C)c3ccccc23)C(=O)N1CC 408915410 YCEUWVSRRBLUKB-GIEPNVOJSA-N 458.627 7.061 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1O[C@H](C)CC 408931497 MJLMASBYBDGHDH-GZPJKGAFSA-N 461.400 5.612 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@@H]54)cc3)cc2)c1 408942407 QQHSTRMMVZYFDK-KWOVBWBXSA-N 484.643 8.460 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408945431 WLLXKGUGWOIQRD-OXWUDKEFSA-N 470.616 8.290 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1)c1c(F)cccc1F 409020584 QSVZWKZEVOZZPH-RPPGKUMJSA-N 480.452 5.662 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl 409036975 SAIOCFQLBABBAN-HYYKAVFWSA-N 488.190 6.158 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 409077873 ATHFEUKJKVQOTG-BXZFMNKHSA-N 497.019 7.728 30 40 JKEB Cc1ccc2c(c1)C(=Nc1sc3c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C3)C(=O)N2 409119850 QRDWOHAWHDCPGO-KRWDZBQOSA-N 471.626 6.533 30 40 JKEB CC(C)OC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1 409186862 IVPBJWZNSJMSJG-HZPABMAHSA-N 486.593 5.821 30 40 JKEB O=[N+]([O-])c1ccc(Oc2cccc(/C=N\c3ccc(Oc4ccccc4)cc3)c2)c([N+](=O)[O-])c1 409208692 CCPDILPXQSBCSI-ONUIUJJFSA-N 455.426 6.838 30 40 JKEB CC(C)/N=C1\S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1C(C)C 409211723 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JKEB CC[C@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531269776 IGKRZDIPBPAFEO-NDLIEXHRSA-N 456.384 5.732 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 649000 JKHOBYTUHGGBCE-DEOSSOPVSA-N 491.584 5.073 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccncc1 719215 FUQXYRNPIYZOII-JHOBJCJYSA-N 493.651 6.936 30 40 JKEB Cc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1Br 1096191 BTIAUKWRGWCYSB-ROTLSHHCSA-N 457.393 5.971 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(F)cc1 1293715 OLMMDQAAJXCKTH-UHFFFAOYSA-N 451.573 6.280 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1 1413495 RRVYMMXUYWYBTP-RUZDIDTESA-N 486.955 5.651 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 1803282 ZCGIEAXZVFOUFR-NRFANRHFSA-N 486.703 6.616 30 40 JKEB CCN1C(=O)C(=C(c2ccccc2)c2ccccc2)C(C(=O)c2ccccc2)=C1c1ccccc1 2077841 FDJVYWMVOYJHEN-UHFFFAOYSA-N 455.557 6.645 30 40 JKEB O=C(Oc1c2c3c(noc3c3ccccc13)C(Oc1ccccc1)=CC2=O)c1ccc(Cl)cc1 2237942 LPANVRWLCIIIDI-UHFFFAOYSA-N 467.864 6.470 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 3098490 FOVABWVVWWUORY-MZNJEOGPSA-N 470.396 6.307 30 40 JKEB O=C1/C(=C/c2coc(-c3cccc(C(F)(F)F)c3)c2)S/C(=N\c2ccccc2)N1c1ccccc1 3671323 KRYRBTGJBFRYMY-WTLVKXEOSA-N 490.506 7.774 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)cc1 4105627 VXTAOMPOVOLSGY-NPGCFZLRSA-N 463.559 6.013 30 40 JKEB Cn1c(-c2ccccc2)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c2ccccc21 8438421 BFDNQHGNRKUPAO-YTTGMZPUSA-N 482.627 8.308 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@]12C#N 8686658 BJZOVPLVGKMJJW-JRFVFWCSSA-N 467.708 5.736 30 40 JKEB N#Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)oc(-c2ccccc2)c1-c1ccccc1 8814627 HMXASKHHYGQOFQ-NDZAJKAJSA-N 478.508 5.981 30 40 JKEB Clc1ccc(Sc2nc3sccn3c2/C=N/OCc2c(Cl)cccc2Cl)cc1 8855338 UFTJAJOFUXITKT-AUEPDCJTSA-N 468.818 7.058 30 40 JKEB O=c1oc2ccc3ccccc3c2cc1-c1csc(N/N=C/c2ccc(Br)cc2)n1 8965060 SBPZTNIGMKBJRD-BRJLIKDPSA-N 476.355 6.278 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9288723 BQNHKQBKSGHMEW-VGOFRKELSA-N 496.369 6.088 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)S2)cc1 9323741 QUBASMAXMGKVJV-HZHRSRAPSA-N 475.526 5.464 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)ccc1OCc1ccccc1 9380119 RROOFVGSOVIWCO-NDEPHWFRSA-N 490.559 5.748 30 40 JKEB COc1ccccc1/C=C1\Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O 9419560 KAGDGHGJBSGRGV-IMRQLAEWSA-N 463.489 6.649 30 40 JKEB COc1ccccc1/C=C/C(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccccc1 13306229 HZWCSMIUXXTHAF-NTCAYCPXSA-N 458.355 6.877 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccnc3ccccc23)nnc1C12CC3CC(CC(C3)C1)C2 14945340 WHGVDCHBWMNQCF-UHFFFAOYSA-N 459.619 5.211 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCc1ccc(F)cc1 21722006 BSDIWHMAJGCISC-AREMUKBSSA-N 461.562 5.184 30 40 JKEB CC(C)CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114522 CFMXKGOKWHKNLI-UHFFFAOYSA-N 485.613 5.051 30 40 JKEB CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 59109156 GUEUJDNOXGDDOP-OGLMXYFKSA-N 486.528 5.121 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 59514368 BVOOYFNNTNFCSC-ZVHZXABRSA-N 462.487 5.268 30 40 JKEB O=C1N/C(=N/C2CCCC2)S/C1=C/c1cc(Br)ccc1OCc1ccccc1 96121202 JUYNTTFZUAPYMD-DEDYPNTBSA-N 457.393 5.531 30 40 JKEB CCCCCCCCCCCCCCCCCCn1c(COc2ccccc2)nc2ccccc21 100814720 XQPSLGMFDXLYIV-UHFFFAOYSA-N 476.749 9.877 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1ccccc1 100938554 XTWDLHZELUQCKE-LXIZZWGISA-N 474.538 5.206 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 101294515 AEOUWHRTNSNYLY-HOGKFDNTSA-N 488.590 5.857 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(Br)cc1 102449839 TTZOFSHYZBCAQM-LJQANCHMSA-N 464.363 5.129 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102701171 NBWHFKJFNZAVJF-SBXHHDGASA-N 486.593 6.510 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102799152 FRZBTNXWWOMJBT-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB C[C@]12C/C(=C\Sc3ccc(Cl)cc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118934473 YCERGMPVQGEHRU-DJEJKCSHSA-N 459.095 7.289 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 223603571 GNGCLTLMYWIZBO-SWMXOHEJSA-N 475.702 7.510 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(OC)c(O)c3)C(=O)N2c2ccc(CC)cc2)cc1 408851198 JNLWBMZEFAMIIX-BLEOTABNSA-N 458.583 6.334 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc([N+](=O)[O-])c1O 408878494 BKBSZNJBIYWEBG-OGSDQPSVSA-N 467.547 5.492 30 40 JKEB COc1cc(OC)c(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc1Br 408915402 YAHKJJCSIYDUNX-HPUZYZMBSA-N 489.435 6.035 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OC(C)C 408962093 PTRYXHJVFFYVEK-CXUHLZMHSA-N 471.793 6.334 30 40 JKEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(Sc3ccccn3)o2)S1 408989542 IBFZDPTXICATDH-WJDWOHSUSA-N 472.389 5.788 30 40 JKEB COc1cc(C)c(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)cc1C(C)C 409018387 UYFGDXIFMSSLFT-MUFRIFMGSA-N 460.643 7.379 30 40 JKEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(C)C 409040549 SRKMYQYIEVSYRX-JRXWSOMVSA-N 483.222 5.597 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c(C)n1-c1ccc(Cl)cc1 409077037 CSAHLKKPLDKWMP-RXDDOOTISA-N 498.479 7.661 30 40 JKEB COc1cccc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)c1OCc1ccc(Cl)cc1 409083672 UEIMDGNNNNDTJV-OEAKJJBVSA-N 479.001 6.436 30 40 JKEB C#CCOc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2 409090167 LVEMWSDQOZUYRL-WYYDPCKZSA-N 474.626 6.185 30 40 JKEB COc1cc(/C=N/c2cc(C)nn2-c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409097120 HNMDZYSEHBYVEZ-YZSQISJMSA-N 461.543 5.016 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCc1ccccc1 409101656 WYWOKTSFBRDJMX-LUOAPIJWSA-N 480.284 5.897 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)c(C)c1 409211869 OKLSQEOKTSSTNL-BHGWPJFGSA-N 460.273 6.970 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(N3CCCC3)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409247592 IMWZBUKHYZMMNU-IXTCTEKTSA-N 457.599 6.073 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC(C)=O)c2)cc1C(C)C 409286051 YGJQKHNVXOSMDJ-UHFFFAOYSA-N 469.541 5.311 30 40 JKEB CC[C@H](C)n1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21 409295184 QBYHQAWJBKMCCF-IBGZPJMESA-N 490.563 6.626 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1 409302414 DVPVZSOIUDAYOA-UHFFFAOYSA-N 478.415 6.316 30 40 JKEB C#CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1Cl 409310406 ABNNAWDPDKCUBG-UHFFFAOYSA-N 472.770 5.049 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409355662 DLRINFMTRXQTQY-LJQANCHMSA-N 485.613 5.148 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(I)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409355665 DCDKBIJXGSKNQX-MZJWZYIUSA-N 492.316 7.050 30 40 JKEB CCCCCCCCCCC[C@H](C[C@H](O)[C@@H](CCCCCC)C(=O)O)O[C@H]1CCCCO1 503916593 REYXSTWBFWDURU-XPGKHFPBSA-N 456.708 7.241 30 40 JKEB in-vitro COc1cc(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC 1531123903 HJNLGOOABJBNFF-MYKKPKGFSA-N 478.774 5.009 30 40 JKEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 1531275220 HVRCYTAOAAVDBO-ZXSUQFSISA-N 498.421 5.691 30 40 JKEB C#CCn1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531282049 GSDHBOQYRMDUTG-JOBSNELWSA-N 461.363 5.143 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(Br)cc3)n2)cc1 662087 RXQCFWKQTYVYOL-UHFFFAOYSA-N 454.349 5.122 30 40 JKEB Cc1cccc(NC(=O)c2sc(NC(=O)COc3ccc(Cl)cc3Cl)c(C#N)c2C)c1C 871564 QTSQGDWNOOWGQT-UHFFFAOYSA-N 488.396 6.122 30 40 JKEB CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 1438197 IFKLHJQZIMEQNV-WRONEBCDSA-N 470.569 6.082 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cc3ccccc3)cc2)nc2sc3c(c2c1=O)CCCC3 1746297 BVNSFGRWRFLRRK-UHFFFAOYSA-N 486.662 6.089 30 40 JKEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 2345233 RWGSIIPDKGYBAI-UHFFFAOYSA-N 476.627 5.426 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 2769460 LOQKHCGMAPIFEK-QFIPXVFZSA-N 485.964 5.311 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cccc(Br)c3)nc2c1 3092349 VLKWSBGKBBGVOY-FOKLQQMPSA-N 472.136 6.476 30 40 JKEB Cc1cc(C(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c(C)n1CCc1ccc(F)cc1 3412486 FIIWUQHHBIKYAJ-UHFFFAOYSA-N 452.529 6.287 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 6194258 FIVWGEKVPILKAU-UHFFFAOYSA-N 480.549 6.235 30 40 JKEB N#C[C@H](c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)c1ncc(C(F)(F)F)cc1Cl 8781653 FPZFPHVRDUAKQW-QGZVFWFLSA-N 451.231 6.282 30 40 JKEB Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2-c2cccnc2)c(C)c1 8899292 TXUSELAJNLZOKF-UHFFFAOYSA-N 486.626 5.099 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 9379959 WKENHVZUEANKTC-JOCHJYFZSA-N 492.399 5.705 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9447309 XHOYPPZWMXWCEI-JOCHJYFZSA-N 462.889 5.366 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccccn1 9483305 XCZUMBPZXHGBMM-GDLZYMKVSA-N 496.611 5.023 30 40 JKEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)c2C#N)C1 9640067 AOODDOFZZVJNDK-UHFFFAOYSA-N 494.623 5.725 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1C 9907455 ACGCTZYEHHRSQA-AFUMVMLFSA-N 472.013 6.851 30 40 JKEB O=C(COc1ccc(Cl)cc1Cl)O/N=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1 12375734 YLUJLZQAVLRICB-MYDKEFOHSA-N 471.296 5.941 30 40 JKEB C=CCn1c(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)nnc1-c1ccoc1C 12910791 WMQBUCWUODTNQE-UHFFFAOYSA-N 482.993 5.697 30 40 JKEB C=CCn1c(SCc2cn3cccc(C)c3n2)nc2scc(-c3ccc(C)cc3)c2c1=O 13064179 FXORPASEHWYFHV-UHFFFAOYSA-N 458.612 5.868 30 40 JKEB CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 13689083 KTOJBESKUWHFCH-OEJOWEAXSA-N 484.380 5.599 30 40 JKEB CC(C)c1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)cc1 16751642 BKBGMZFBZZVAEO-LQKURTRISA-N 458.562 6.771 30 40 JKEB O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 20080755 OPXLKRBZDYKCGM-FQEVSTJZSA-N 468.292 5.475 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)N(CCc3ccccc3)C2=O)ccc1OC 22708479 PZPOKGUPSJIURG-JMENAVADSA-N 472.610 6.249 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1sc2cc(OC)ccc2c1Cl 28465202 LPDOEEAVVZKKSN-UHFFFAOYSA-N 462.427 6.954 30 40 JKEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1 33659847 MRILFSVKPZMBCT-UHFFFAOYSA-N 467.809 5.647 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F 35973748 BCRITIBDEDSVNX-JTJQLJSMSA-N 467.968 6.182 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H](/C=C/c2ccccc2)C2=C(N1)c1ccccc1C2=O 36011809 FLEZDLNBQLEVIA-OBYYJUESSA-N 481.636 6.805 30 40 JKEB Cc1cc(C)c(/N=C2\[C@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2ccc(F)cc2)c(C)c1 71405903 XEVCNSYMTAALKX-DJDJECJDSA-N 477.693 7.434 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c(Cl)ccc2s1 72230173 OBULKCFOEDUFFK-STBIYBPSSA-N 498.096 6.407 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1ccc(Br)cc1 83309956 IXBYZXKMRNZDHH-MOSHPQCFSA-N 452.377 5.748 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1 95471415 WEAWYFVTCOGSCK-GZIVZEMBSA-N 468.258 5.090 30 40 JKEB CCOc1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c1 100247999 CEDOMWDLIMZZEI-WEMUVCOSSA-N 487.559 7.869 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(OC)cc3)sc2c1 102695029 BQEMCPDHAPKXAT-ZHHPLPSFSA-N 470.550 5.494 30 40 JKEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 112265239 HZBCTBLRJLYYSI-XPIDPXPRSA-N 494.551 5.200 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccc(Br)cc1 408532016 RZZIZZDOMKURNS-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccccc1C#N 408594555 IHMKSSCFALZMKA-WKULSOCRSA-N 490.357 5.721 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 408604021 GTEACQJPWYQNSY-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB CCOc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 408734409 XXJJLEYTGUFEPV-MZJWZYIUSA-N 470.377 7.577 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1 408910834 LQSHFPMFLQZUHO-HFKVMNANSA-N 466.946 6.311 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCc1ccccc1F 408961268 MABIYWVDHIFUEO-BUVRLJJBSA-N 478.545 5.704 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OCC(=O)O 408965344 KLDNZERGWDPWIP-VGOFMYFVSA-N 487.748 5.010 30 40 JKEB Cc1nc(N)c(C#N)c(-c2ccc(OCc3ccc(Br)cc3)cc2)c1-c1ccccc1 408977013 CBMDWOZOECALKF-UHFFFAOYSA-N 470.370 6.519 30 40 JKEB COc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2 409076948 CNQMGBDQPZOGEM-SFNZXDEDSA-N 496.676 8.064 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1 409083660 VRDLEVWHCRBWRN-SRZZPIQSSA-N 487.222 5.717 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c2C#N)C1 409085019 YOXXVHHYLIGYBT-ZKJHFGPLSA-N 467.978 7.343 30 40 JKEB Cc1cc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc([N+](=O)[O-])c1C 409088959 LFILRHNQHWMNBX-BFWPAWLWSA-N 461.587 7.306 30 40 JKEB C#CCOc1c(I)cc(CNc2ccc(Oc3ccccc3)cc2)cc1OC 409113011 HQAXXLRUEQXKFY-UHFFFAOYSA-N 485.321 5.716 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OC)c(I)c2)S/C1=N/c1ccc(F)cc1 409231778 KOHBJXKEGCHVGO-CKAZZZDQSA-N 482.318 5.063 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1 409255768 IUBCQBJHYGQJAK-UHFFFAOYSA-N 487.552 5.231 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC 409279413 HJNLGOOABJBNFF-UHFFFAOYSA-N 478.774 5.009 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Cl)cc2Cl)cc1C(C)C 409282077 OSICTOQROLWYBX-UHFFFAOYSA-N 494.422 7.083 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccncc1 409287434 VGUWBLAVXLDINL-UHFFFAOYSA-N 478.394 5.141 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409288836 JMGCARIIIBAIBO-AWEZNQCLSA-N 487.354 5.250 30 40 JKEB CCn1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c2ccccc21 409291579 QGEXPPVZKLPCII-UHFFFAOYSA-N 478.596 6.361 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C 409323110 NGIMRLNGRBRMEW-AWEZNQCLSA-N 487.354 5.250 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1CC 409360107 KUJRHPXXVIGNFE-UHFFFAOYSA-N 456.612 5.330 30 40 JKEB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)cc1 1058554 NVNJZWNKNVHQSU-RPPGKUMJSA-N 496.013 6.339 30 40 JKEB CCOC(=O)c1c(NC2=CC(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)sc2c1CCCC2 1080038 YEZSYUIPTOZLDR-DENIHFKCSA-N 467.587 5.035 30 40 JKEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCc1ccc(Cl)cc1 2309695 JUYSVHGJKHIWNV-XODNFHPESA-N 479.989 5.460 30 40 JKEB OC(/C=C/c1ccccc1)=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccccc2)N1 2359879 NYMSLWJCSHICDW-UUFSLDAJSA-N 453.933 5.638 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 2589718 NOBLJJPDUGFNHA-JOCHJYFZSA-N 481.976 5.409 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O 2772082 QWLYVLAVQBSMRL-UPCLLVRISA-N 475.566 5.169 30 40 JKEB Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)n2)cc1 3425284 PXWVCOMUWMPKCR-QHCPKHFHSA-N 487.606 5.434 30 40 JKEB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)Nc1cccc(C#N)c1 3449724 NCEHESZABRSDLV-AWEZNQCLSA-N 452.967 5.156 30 40 JKEB C[C@@H](/N=C1/S/C(=C2\Sc3ccccc3N2C)C(=O)N1CCc1ccccc1)c1ccccc1 4089359 UHAOVPMVIBWNMA-PBGZTUHPSA-N 471.651 6.333 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCCc4ccccc43)c2C#N)cc1 6246468 UZFGXYUBJIANAP-UHFFFAOYSA-N 475.617 6.667 30 40 JKEB CCOC(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N 8441152 BPKPVCRDMLJHPA-UHFFFAOYSA-N 453.361 5.705 30 40 JKEB CCOC(=O)c1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 8741536 WRKGYNSHOUAKIR-RIACQAHJSA-N 473.554 5.028 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1 9282768 DCCRLASZDYIILK-SVBPBHIXSA-N 484.983 6.826 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccccc2Cl)cc1 9358906 KJGAVTXLTACVSS-GDJIYFAZSA-N 472.972 6.269 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCOC)cc1 9435242 JYHSUBHBQAZKPT-MUUNZHRXSA-N 499.607 5.751 30 40 JKEB CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Oc2ccccc2)cc1 9482827 KEDLHCOZJNNAFL-LJAQVGFWSA-N 498.648 6.631 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OCc1ccc(Br)cc1 10118768 RAZWUNOXJSNGQU-JFLMPSFJSA-N 473.798 6.204 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3C)c(C#N)c(Sc3ncccc3[N+](=O)[O-])n2)cc1 13575461 WSPIDPQCKRXMQI-UHFFFAOYSA-N 454.511 6.059 30 40 JKEB N/C(=N/OC(=O)Nc1cccc(Cl)c1)c1ccc(OC(=O)Nc2cccc(Cl)c2)cc1 15938207 JZLYJAPILLNHGB-UHFFFAOYSA-N 459.289 5.473 30 40 JKEB N#Cc1ccc(CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 15978152 ZCNTYNYPKOYWNY-UHFFFAOYSA-N 495.866 5.534 30 40 JKEB CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16044682 GPZJVQWHKWGKRW-ADRXSBTGSA-N 476.442 6.388 30 40 JKEB C=CCn1c(-c2c(C)oc3ccccc23)cs/c1=N/S(=O)(=O)c1ccc(Br)cc1 16754736 MIZFASQCMQMGJH-XTQSDGFTSA-N 489.416 5.509 30 40 JKEB CCCNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 30823036 CFJFFFBUGXPHJX-MHZLTWQESA-N 459.590 5.136 30 40 JKEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1ccc(Cl)cc1 32115782 PZNJCMDTHZAFJX-DBFSUHOCSA-N 499.398 6.139 30 40 JKEB CCOC(=O)[C@H]1CCCN(c2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)C1 32594137 ROWALGQTFKJWFS-SFHVURJKSA-N 465.937 5.225 30 40 JKEB CN1/C(=C\C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)C(C)(C)c2ccccc21 32910924 OPFPDABUUJGXRY-QQXSKIMKSA-N 483.593 5.638 30 40 JKEB CC(C)(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1 35671290 HEGWVPIFWXSNIY-VWLOTQADSA-N 493.051 6.715 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1F 59418041 ZAIONIQIXDLJHO-LPYMAVHISA-N 468.937 5.958 30 40 JKEB CCCCCCCCCCCCn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 97954045 SALLHQYADGRGJP-VWLOTQADSA-N 459.678 7.786 30 40 JKEB Cc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 100038025 RUDBLANWCFWVDJ-VNZBKBETSA-N 468.556 5.948 30 40 JKEB COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)c(OC)c1 100332839 SWOCKQCVKJVQPE-YDZHTSKRSA-N 451.529 6.124 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc12 100822985 QAVSUYNFWLMFDB-UHFFFAOYSA-N 488.562 5.886 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)[C@H](CC(=O)Nc4ccccc4)S/C3=N/c3ccccc3)c2c1 101379627 PWGBZWOLMDNUAP-SXTXFEDFSA-N 498.608 5.380 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)cc1 102484600 HJFMTGKOGZUQIY-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)cc1 102484610 HJFMTGKOGZUQIY-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102641615 CAKIAZIEMFVTQC-NEMSTITPSA-N 473.525 5.014 30 40 JKEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1cc2c(s1)CCCC2 102658085 XPTCOFKXPDIONK-NJNXFGOHSA-N 499.377 5.274 30 40 JKEB O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccccc1 102876176 BYWUCYSUHLEXII-MOBKVPTQSA-N 454.507 5.562 30 40 JKEB CCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103526047 GRQUBKTYCJWOQB-UHFFFAOYSA-N 480.446 9.571 30 40 JKEB COc1cc(/C=N\c2ccc3c(c2)Cc2cc(NC(=O)C(F)(F)F)ccc2-3)cc(OC)c1OC 104327308 VEBJXGWYFKCPOU-DBFSUHOCSA-N 470.447 5.535 30 40 JKEB O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1cccc(Cl)c1Cl 408574881 FHWZFHHXSLLACO-UHFFFAOYSA-N 452.293 5.474 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 408702526 HKZGHEKLJCGBFY-HXUWFJFHSA-N 492.797 5.496 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc([N+](=O)[O-])c4)c(OC)c3)S2)cc1 408757669 BKPOLKKCQDMZMM-IWIPYMOSSA-N 489.553 5.636 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)S2)cc(C)c1Br 408766339 ULCRDYBMLIFPKL-NVNXTCNLSA-N 456.192 6.264 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1OC(=O)c1cccc2ccccc12 408894468 IHCKUMNKFVILEO-JLPGSUDCSA-N 484.964 6.604 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1cc(C)ccc1C 408909046 GGOAXEIMKMJAHW-LKDLRLLFSA-N 480.973 6.539 30 40 JKEB CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 408926336 TWCZPRNIMGWNOK-UHFFFAOYSA-N 474.395 5.290 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1Cl 408932910 FRJUQNZKYQKECW-BUXPZJOUSA-N 491.396 5.264 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1Br 408937367 IZZBJPWBXLVVAY-RCUHJWHVSA-N 487.441 7.815 30 40 JKEB N#Cc1c(/N=C/c2ccccc2Cl)oc(-c2ccc(-c3ccccc3)cc2)c1-c1ccccc1 408975293 LXABEBMUCWVJOB-FMFFXOCNSA-N 458.948 8.556 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)cc2)cc1 408981128 ZUTCHHVECUIWHO-UXHLAJHPSA-N 497.620 8.096 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1Cl 408990255 KCOVBBXNIQZSGZ-PDGQHHTCSA-N 494.989 5.260 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 408997006 KYWWCEKOHZLFGN-RGEXLXHISA-N 471.962 5.457 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccccc1 409083014 KJAQDFGFJIUGBE-WPFDCGBFSA-N 472.654 7.499 30 40 JKEB C#CCOc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC 409084953 YLLLWUAACCMJHL-GEZLPURSSA-N 468.578 5.380 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C)C1=O 409136682 YJXKPXJZKUMBEX-HMAPJEAMSA-N 466.563 5.215 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc12 409200751 IZFRWBCZSPLWMT-LQKURTRISA-N 460.371 7.249 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409210246 IVJRWQJZVGNUHI-UVHMKAGCSA-N 464.776 7.384 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=Nc4ccccc4)N(Cc4ccco4)C3=O)cc2)cc1 409241135 RLWXQVBUSHYNGC-GGNNGZDKSA-N 482.630 7.543 30 40 JKEB COC(=O)[C@H](C)n1c(C)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409275025 HHFXILGBDRAQRM-IBGZPJMESA-N 470.573 5.324 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409311962 IGKRZDIPBPAFEO-HOTGVXAUSA-N 456.384 5.732 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 409322757 KVFFNDTYFWUISB-UHFFFAOYSA-N 469.202 5.208 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409364310 WDZNILGUAMHUOF-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(O[C@H](C)CC)ccc2ccccc12 1531326570 HGMUSWAOJVOIRY-TXMABLNQSA-N 492.417 6.324 30 40 JKEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1ccc(Cl)c(Cl)c1 662273 GMCRKZGADKHPNM-UHFFFAOYSA-N 472.353 5.064 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1OC 709741 XARIKKKVMUHCHJ-XGCWNURASA-N 494.513 6.702 30 40 JKEB O=C1[C@@H](Cc2cc(Cl)ccc2Cl)S/C(=N\N=C\c2ccccc2O)N1Cc1ccco1 1776900 JYGCNCZIOGAVQM-ASEOHWHWSA-N 474.369 5.369 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br 2082832 OYTJFAQKLXTVIE-QFIPXVFZSA-N 492.410 5.168 30 40 JKEB Cc1ccc(C)c(/N=C2\S/C(=C\c3ccc(O)c(Cl)c3)C(=O)N2c2cc(C)ccc2C)c1 2094288 WTCXEHTVAVCRBV-VRANQKIWSA-N 463.002 7.088 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cccc(F)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl 2094299 UEZQPYYTQLAVNE-FOSDCVLMSA-N 471.384 7.558 30 40 JKEB COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC 2188280 CNSIJFUCKOFUEZ-RUZDIDTESA-N 492.413 6.929 30 40 JKEB N#Cc1cccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)c1 3359585 JIFMVDJNDOJLSE-UHFFFAOYSA-N 481.625 6.130 30 40 JKEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 3665038 HPKQEOQHBBBTHL-HXUWFJFHSA-N 454.929 5.069 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 5921386 GUXDWSTZCNJUBK-NRFANRHFSA-N 472.324 5.764 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccccc3[N+](=O)[O-])c2C#N)cc1 8424406 KLDMZVFEOGPCLU-UHFFFAOYSA-N 453.523 6.496 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 8442703 WZLHTYFXBXNYEE-UHFFFAOYSA-N 483.417 5.154 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 8456839 FUUKEVAHNMZFEH-RUZDIDTESA-N 471.428 7.327 30 40 JKEB Brc1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 8695510 GGBHYABTCAWTMW-BUVRLJJBSA-N 460.339 5.567 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@]1(O)O[C@@H]2c1ccccc1 8740185 XZZPIAIYKCQMDS-OIMSYKQNSA-N 468.637 7.186 30 40 JKEB N#C[C@@H](c1ccc(Br)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 8857122 IPTISTZVHMJXOW-LBPRGKRZSA-N 460.175 6.085 30 40 JKEB CCCCCC1CCC(c2ccc(NC(=S)Nc3cc(OC)c(OC)cc3C#N)cc2)CC1 8857428 YSUWNSMBTNWKST-UHFFFAOYSA-N 465.663 7.238 30 40 JKEB Clc1ccc(CSc2nc3ccccc3cc2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1 8873129 WHFNMKYOXNVLID-XODNFHPESA-N 487.839 8.038 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9046629 SRQXRACHNNXIKN-HSZRJFAPSA-N 485.024 5.176 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c(OC)c1OC 9329996 HQQIVFJXRUMLMV-IWIPYMOSSA-N 488.536 5.845 30 40 JKEB C/C(=N\c1cc(Cl)ccc1Cl)c1c(-c2ccccc2)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O 9360378 SXDWVJZRGXJHCU-VULFUBBASA-N 467.312 6.188 30 40 JKEB COc1cc(OC)cc(C(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)c1 9421908 FRXZVNIJQLQUMD-RPPGKUMJSA-N 499.519 5.348 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 9470654 UCGWPDLVJQTSNA-GKVSMKOHSA-N 457.526 5.505 30 40 JKEB Clc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(Br)cc2)cc1 10119004 SPMNFSMMQGCWDQ-LGJNPRDNSA-N 464.190 6.459 30 40 JKEB CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(Cl)cc2Cl)cc1 12524109 QFYWUHZMJZGXNV-HPNDGRJYSA-N 453.325 5.777 30 40 JKEB Cc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)C[C@@H](C(C)(C)C)CC3)cc1 12954707 KYQJGHAULCPSOM-KRWDZBQOSA-N 475.580 5.840 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccc(C(C)(C)C)cc1)OCCCO4 13577151 DKZBSBCVECJBAY-XMMPIXPASA-N 483.652 6.785 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 13940775 ZPHIGTLLTNNLPV-LQUAGZSJSA-N 474.026 5.889 30 40 JKEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@H](c1ccc(O)c(OC)c1)c1c(ccc3ccccc13)N2 14945117 QGLPRHKQYGMOAR-RDGATRHJSA-N 457.526 5.154 30 40 JKEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccccc2Oc2ccccc2)c1=O 15910653 SXOYYOZIIKJNFE-UHFFFAOYSA-N 487.309 5.201 30 40 JKEB CN(C)c1ccc(/C=C/C=C2/S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 16186332 CDSVYHLVHOHWFP-YIBIYGFVSA-N 483.593 5.811 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(-c2nc3ccccc3[nH]2)cc1 16480934 GTUYAXRFIPVXSI-STBIYBPSSA-N 482.381 7.039 30 40 JKEB Oc1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 16480966 SZALWTIWVFPWRX-OKCVXOCRSA-N 456.904 7.334 30 40 JKEB CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(N(CC)CC)cc3)cc2)cc1 16638592 YUBUBHDETRCCIX-JBASAIQMSA-N 458.602 7.072 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 20191421 RIYVIRGWDIXYLC-QHCPKHFHSA-N 454.998 5.384 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NCc1cccc(F)c1 21722774 CXXONYKTCMOIJO-SANMLTNESA-N 461.562 5.184 30 40 JKEB CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 36037506 JWRIWPGGMUITBP-LEOXJPRUSA-N 493.625 5.242 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(F)c(F)c2)cc1 44859355 IWMGXFIGIJCBGX-HSZRJFAPSA-N 462.500 5.380 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccccc1OC 59193904 AFHCSZBPHPPQCJ-OGLMXYFKSA-N 487.581 6.191 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(O)c([N+](=O)[O-])c4)cc3)cc2)ccc1O 96310123 WOUAMLNZVPCPHJ-DPCVLPDWSA-N 482.452 6.082 30 40 JKEB CCCCCCCCn1cc(OC(=O)CCCC)c2c1nc(CCCC)n1c3ccccc3nc21 97955858 HPNFUPDDBJMDBG-UHFFFAOYSA-N 476.665 7.636 30 40 JKEB CCCCCCCCc1ccc(-c2ccc(-c3nnc(-c4ccc(OCCCC)cc4)o3)cc2)cc1 97997868 VQCKBEXDCNJUJY-UHFFFAOYSA-N 482.668 9.153 30 40 JKEB C[C@H](NC(=S)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102132986 TVOZFBDEHPHIFI-ASHKBJFXSA-N 474.511 6.680 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102735088 WPQPFNIZWSKDNN-KXDYMIPJSA-N 481.592 5.929 30 40 JKEB CC(C)CN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)F)cc1 102961936 YLWZJWXBQIDTIZ-LZKPMUQDSA-N 481.952 5.558 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)c1C 103140563 LXVXJKHBOQILIA-FXBPSFAMSA-N 480.564 6.349 30 40 JKEB O=C(c1ccccc1)N1C(=S)N(c2ccccc2)C(=N/c2ccccc2)/C1=N/c1ccccc1 103710997 KULGMKBBLOXVAO-LQJPZNDESA-N 460.562 6.394 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 408621438 RVTXKZCEQBQYLS-UHFFFAOYSA-N 464.587 5.087 30 40 JKEB N#Cc1ccc(COc2ccccc2/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1 408633274 JPMJEWCZFLRCOK-XKZIYDEJSA-N 488.956 5.794 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1)c1ccccc1 408736893 BTKWRJCZJSLDLF-AFUMVMLFSA-N 478.371 6.238 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc2ccccc12 408766791 RWVSTNNNRFMTAZ-MTDXEUNCSA-N 474.582 5.438 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2c1CCCC2 408852286 RRVBYHSSTIOWDQ-YUMHPJSZSA-N 471.538 6.798 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC#N 408858181 XJLUKKKYSDXVII-MBZNPFJZSA-N 475.614 6.170 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S1 408877865 VBEPGIGBCMMQSL-ODLFYWEKSA-N 454.891 5.198 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc(F)c1 408931012 GBJUNLBOJCWZAN-STBIYBPSSA-N 468.956 6.044 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)ccc1OCc1ccccc1 408940478 OAPMGLFVLVBWSR-PWMYVOEUSA-N 486.615 7.851 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1 409038748 VRUMZXKNOOKOJU-WBSLIQCRSA-N 497.625 6.940 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 409058361 XIVSUCFRSOQWCU-YVLHZVERSA-N 462.354 5.163 30 40 JKEB Cc1c(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1 409085041 YQIYOWQRQCVIRW-FXEVSKGOSA-N 465.666 7.833 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Br 409091225 RUOHJURPTJNYIF-ACWMPWAISA-N 493.426 7.047 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OCC)c1OCc1cccc2ccccc12 409111064 ALGISNHYUWKICI-UHFFFAOYSA-N 451.610 7.775 30 40 JKEB Cc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2cccc(C)c2)cc1 409131775 OWORWKIGUMNJEB-UHFFFAOYSA-N 473.532 5.782 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 409138641 FWYVRCKPRBMEIW-CAOOACKPSA-N 472.155 5.958 30 40 JKEB CC/N=C1\S[C@H](Cc2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C(=O)N1CC 409147221 XBAKWIRCTIGHAN-LQUAGZSJSA-N 472.010 5.072 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cccc2ccccc12 409201454 NBULYWDMZVFGLB-UHFFFAOYSA-N 457.570 5.610 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409203773 XXGKPTMMMDDGIC-VFLNYLIXSA-N 492.881 7.825 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc4ccccc4c3)c2C#N)C1 409216084 HWQGOXBHDZECIP-UTOCKENXSA-N 478.661 8.254 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)S1 409228189 VOZZTGFOFHLTGZ-WOJGMQOQSA-N 477.463 7.406 30 40 JKEB CC(=O)Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409292845 IDYSIDGTAIRZBW-UHFFFAOYSA-N 457.873 5.271 30 40 JKEB C=CCn1c(C)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21 409308726 YNOOVKGUDBDIQL-UHFFFAOYSA-N 488.547 6.150 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cc2)c1C 409337263 XNOBRRJBCKQYCG-KRWDZBQOSA-N 491.433 6.271 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409357508 JMODVLUOVDZMBX-XMMPIXPASA-N 491.661 5.193 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4ccc(F)cc4)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409364047 VNDYCIHCXIDOSY-DPNNOFEESA-N 460.508 8.252 30 40 JKEB Cc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc(N2CCCC2)c1C 1531123894 DREHKYCWWQNYDR-DICXZTSXSA-N 481.438 5.556 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cn1 1531384360 FXMFVIVGPKORKQ-WKULSOCRSA-N 497.898 5.695 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 3100783 IXVSINMHEUUEIA-QFIPXVFZSA-N 462.417 6.473 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)C12CC3CC(CC(C3)C1)C2 8399085 RJVOUXURLCUQAM-UHFFFAOYSA-N 456.533 6.517 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(C)c2)cc1 8437426 UBNKLSHRZHCQMU-RUZDIDTESA-N 451.522 5.315 30 40 JKEB Cc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)c1 8440350 MKQPMSSHPAPOFL-NRFANRHFSA-N 492.044 6.225 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)n2CC(C)C)cc1 9284056 MTYGIQRCHUBMPF-UHFFFAOYSA-N 477.634 5.266 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 9358106 SXJVSMCQTZIGGW-AREMUKBSSA-N 493.644 6.086 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4cc(C)ccc4C)ccc3C2=O)c2cc(OC)ccc21 9422152 HOQSVUFVXDNLJK-XODNFHPESA-N 453.538 6.482 30 40 JKEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 9442709 ANEYVZIZEITWED-UHFFFAOYSA-N 451.964 5.252 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C(C)C)cc1 9461037 ADQWXBYILRCYFF-NDEPHWFRSA-N 499.607 5.922 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 9471208 KJYSMBUGOQUYJO-XMMPIXPASA-N 494.519 5.339 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1OC 12633188 FJQPVICFGPNVGN-JOCHJYFZSA-N 464.953 5.274 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@@H]12 12886579 XLALVLYSXISYON-BZJKQDBHSA-N 485.668 5.701 30 40 JKEB CCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N/Cc1ccccc1 13475697 JMYCTMYCPJUNFR-IJMZKYFMSA-N 456.036 6.149 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2c(Cl)cccc2Cl)C3=O)cc1 13654815 HDRROZCABFGEML-MTJSOVHGSA-N 461.322 5.686 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 14069666 YPCFTLLYWKSHTK-UHFFFAOYSA-N 488.227 6.476 30 40 JKEB Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2Cl)N=C1O 18193143 YPHAKNIGOVLDOK-ZLAIJAOWSA-N 469.781 5.746 30 40 JKEB Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCC(Cc5ccccc5)CC4)o3)o2)c1 20891057 VZNVEWKCMJGURA-UHFFFAOYSA-N 453.542 6.153 30 40 JKEB O=C1C(=Cc2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)c2ccccc21 22532160 DBAFGKFIPMCUTC-UHFFFAOYSA-N 451.525 7.274 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1 59959487 OSQJMUPHYOCYNJ-QCCZVWFUSA-N 456.546 5.485 30 40 JKEB Cc1ccc(N/C=C/c2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)c(C)c1 100114048 BVMNFDIJWZERJY-AATRIKPKSA-N 466.941 6.933 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201144 JSEKRDBDJHNYQJ-SCMILFJUSA-N 457.624 6.872 30 40 JKEB CCOc1cccc(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccccc2-c2ccccc2)c1O 100222688 INGXFLSZAHUACF-KCSSXMTESA-N 477.482 8.020 30 40 JKEB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC=C1C(=O)CC(C)(C)CC1=O 101013674 SQCMTVBCSROMKZ-UHFFFAOYSA-N 476.392 5.608 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)ccc1OCC(C)C 102175611 FKVYNLFCNQGIIM-AYWGPLOBSA-N 462.571 5.108 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1 102368958 HWZCEXLJOLVYFP-AYWGPLOBSA-N 462.933 5.144 30 40 JKEB CCCCCCCCCOC(=O)C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1cccs1 102429955 AGBZUXLVDHBNFE-UHFFFAOYSA-N 468.687 6.471 30 40 JKEB O=C(C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1 103834226 RYUDTLZLNKUAOE-SECBINFHSA-N 450.219 5.062 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)S/C1=N/c1ccccc1 104228631 ABXUIDJYQYCPGS-FCLXHUHZSA-N 488.657 5.801 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1C=Nc1ccc(NC(C)=O)cc1 253618714 DADAGTLXQFKLGJ-UHFFFAOYSA-N 452.146 5.485 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 408531789 RBEVXWGXJKTGGJ-NDENLUEZSA-N 489.811 7.117 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3C)c(OC)c2)SC1=S 408572227 FSSWXYQUYCACMH-NDENLUEZSA-N 489.018 5.062 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(Cl)cc1 408595006 VGWQDDQBHNIYKT-LQKURTRISA-N 480.948 6.505 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccccc1 408864073 SLGHQUYJSKSSAE-YCVUHLAASA-N 487.581 7.038 30 40 JKEB COc1cccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)c1OCc1cccc2ccccc12 408913847 RSZPIUOASYDDOR-DCPXBMFFSA-N 494.616 6.970 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C(=O)N1CC 408930049 RIOIHXRYHBFTCZ-SGFRRPFJSA-N 465.402 5.893 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1OC 408934998 BXMMOWHUEWHBJA-WYJNLUMOSA-N 458.989 7.243 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc1 408955519 XMRPCKIYQARYEV-MOSHPQCFSA-N 457.386 5.742 30 40 JKEB Fc1ccc(Nc2nc(N/N=C/c3ccc(-c4ccc(F)cc4)o3)nc(N3CCCCC3)n2)cc1 408974730 CRPQOFGTDYDVBN-LQKURTRISA-N 475.503 5.590 30 40 JKEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 408980291 FJCCNYIAQYCUBJ-UXHLAJHPSA-N 477.391 7.753 30 40 JKEB Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 409155789 CQUOSQOBFJZCPZ-YVNNLAQVSA-N 482.392 6.509 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=N\c3sc4c(c3C#N)C3CCN4CC3)o2)ccc1Cl 409199798 DWZGWFWYILBHCV-WKIKZPBSSA-N 465.962 6.158 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1cccc(Cl)c1 409213962 VOEOPTAVOHNTJG-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCc1cccc2ccccc12 409214584 YIUBVYAWHRUQHJ-OKCVXOCRSA-N 464.392 8.183 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1F 409215666 DDYYJPRVOSQLEG-RPPGKUMJSA-N 462.746 6.888 30 40 JKEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nc2c1CCCC2 409276721 VNNBXIKGAMMLNC-OAHLLOKOSA-N 454.665 5.479 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c2ccccc2cc2ccccc12 409277710 BUUVHBOXJWJFBF-UHFFFAOYSA-N 470.370 6.471 30 40 JKEB COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409288800 BZWUEIQNUCMYGC-UHFFFAOYSA-N 485.338 5.006 30 40 JKEB COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OC(C)C 409303320 GWSGKNBPEHLWIZ-UHFFFAOYSA-N 483.524 5.496 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc3ccccc23)c1 409304389 JWWDEXGVMVTSKO-UHFFFAOYSA-N 498.380 6.082 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 409357652 BLPWXOOXILYWBV-UHFFFAOYSA-N 489.066 5.680 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384090 CKYYSVXYSPYNKM-WGOQTCKBSA-N 460.331 5.273 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)o1 1531385688 RFAWDGMUAJBYAD-OKCVXOCRSA-N 475.426 6.104 30 40 JKEB COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 726531 SOVKNNXDXIRRLC-DEOSSOPVSA-N 491.584 5.060 30 40 JKEB COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC 1076865 ZHDPUBMEEQXBKK-XBBWARJSSA-N 470.569 6.000 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)o1 2081428 JTWHHVOEMATBJG-QGZVFWFLSA-N 469.610 7.140 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(C(C)(C)C)cc1 2452273 ZKRLIXCRJOIZIJ-UHFFFAOYSA-N 466.607 5.177 30 40 JKEB CCOc1ccc(C(=O)C/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C(F)(F)F)cc1 8694815 XKBUIHFXZLBFSV-DIBXZPPDSA-N 451.445 5.951 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccccc1F)c1cccs1 9340010 MWYMRYFPLARYQZ-GOSISDBHSA-N 454.479 5.419 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9354439 VJEIRBZVWUFLEE-UPCLLVRISA-N 459.929 5.442 30 40 JKEB N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)c1cccc(Cl)c1 9419511 DXCRQYJFHQJMKB-UHFFFAOYSA-N 466.893 5.893 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccnc2)cc1OC 9423179 JEZRWFOMBLHUHV-KMRXNPHXSA-N 492.579 5.551 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCCCC3)cc1 9907669 SVODPIKPNZQTST-JVWAILMASA-N 464.587 6.046 30 40 JKEB Cc1ccc(N(/C=C/C(=O)C(F)(F)F)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(C)c1 12524011 LGSRFJBOTCWSNO-NTCAYCPXSA-N 480.486 5.594 30 40 JKEB Cc1ccc(N/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1Cl 12600489 JUQDMHYZGTYDKC-FSJBWODESA-N 463.750 6.107 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 13882159 XFOLZUDWTFIFFS-RUZDIDTESA-N 490.556 5.259 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1ccc(Br)cc1 14133401 BHEOHHFPAVGEBH-UHFFFAOYSA-N 472.408 5.343 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccco1 15920401 BPYOUYIALLNBQQ-QHCPKHFHSA-N 483.565 5.058 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc(F)c3)c2C(=O)Nc2cccc(Cl)c2)C1 15946126 JFLXVKKYEKIHLB-HRXXRIAWSA-N 469.025 7.695 30 40 JKEB CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C(=O)OCC)cc3)cc2)cc1 16638587 QKJTZUIUAJHKLH-ZTKZIYFRSA-N 459.542 6.402 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1C 16729645 RVDJPUCIKJKYKF-VWLOTQADSA-N 464.606 5.012 30 40 JKEB C=C(C)Cn1c(SCc2nc3c(c(=O)[nH]2)C2(CCCC2)Cc2ccccc2-3)nc2ccccc2c1=O 16945387 OPRKSXAUVDDUDT-UHFFFAOYSA-N 496.636 5.383 30 40 JKEB COc1ccc(/C=C\C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)cc3OC)cc2)c(OC)c1 17104989 ITTRKGJVIPWMBO-UKVBVZPVSA-N 458.510 5.513 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(F)cc2)OCO4)cc1OC 18199953 WPUNDINSMVEYBN-XGCWNURASA-N 473.500 5.530 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCCCCC#N)ccc1Cl 24829956 UAIWPUYQRGFNAI-UHFFFAOYSA-N 467.374 5.225 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Nc1ccc(Cl)cc1Cl 34704621 JWQCSXPJADXHHE-QGZVFWFLSA-N 479.194 7.908 30 40 JKEB O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cl)cc(Br)c2O)c(Cl)c1 38162576 IOCSEDXOARMHSZ-KIBLKLHPSA-N 490.140 6.013 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(CC)cc2)cc1 44859134 MJXAKGZNTBWOKG-SANMLTNESA-N 484.600 5.755 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(OCc4ccc(F)cc4)cc3)sc2-c2ccccc2)cc1 59484369 VFIVTSASHNUZTD-BIZUNTBRSA-N 493.607 7.950 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)c1 83316742 ZUSDSAOSTLENHQ-NHDPSOOVSA-N 467.934 5.885 30 40 JKEB CCCCCCCn1cc(OC(=O)CCCC)c2c1nc(CCCC)n1c3ccccc3nc21 97955848 FOGALFSBRJAODI-UHFFFAOYSA-N 462.638 7.246 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)c1 100282367 YKSCNPIOHZYTTH-OPEKNORGSA-N 481.224 6.625 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(Sc4ccc(C)cc4)o3)C(=O)N=C2S1 100656384 AJBQLKBXXGJWDS-RUYQORCYSA-N 466.632 6.719 30 40 JKEB Cc1ccc(/N=N/c2ccc(O)c(/C=N\c3cccc(-c4nc5cc(C)c(C)cc5o4)c3)c2)cc1C 100935924 DABUZDUOEYOZIN-DAQBEKOVSA-N 474.564 8.600 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 102368754 HQTZCNUUFIRKTL-ZHHPLPSFSA-N 462.933 5.144 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102504890 IMMQFLMKCQUHAV-QKJBWNOYSA-N 482.605 6.663 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)sc1C 102516608 JXOTWYLBYVOWAX-GHNGSUTGSA-N 487.350 5.288 30 40 JKEB COc1ccc(/N=c2/scc(-c3ccc(Cl)cc3)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1 102960055 GCBWEZJHIMIKNS-BHKRPEAPSA-N 495.988 5.716 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)cc3C)N([C@@H](C)C(C)C)C2=O)cc1 102962408 XKJIYPBYOKWQPU-CWHVSTADSA-N 465.619 5.511 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCOC)cc1 104187079 XVPUENCFDBYGFL-NPJIAGGLSA-N 465.590 5.050 30 40 JKEB CCCCc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1 105478900 VRYRUFSCDCAEQB-GCUVURNUSA-N 465.641 6.409 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 108043166 GTFAFQHMFQDCRA-HNNXBMFYSA-N 461.418 5.863 30 40 JKEB C=CCOc1c(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cccc1OC 408531075 LYLLDYBAOUVVES-YVLHZVERSA-N 496.835 6.082 30 40 JKEB CCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC 408541132 XYQZBOSICLKBHY-UHFFFAOYSA-N 473.009 6.826 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccc(Br)cc1 408594566 UCRHYNXITOCYNB-JFLMPSFJSA-N 465.347 5.849 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)ccc1OC 408705998 SKSYPOYQGIKDPA-UHFFFAOYSA-N 491.396 5.784 30 40 JKEB CCOc1cc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O 408722467 JCOCOZQDGUWZSX-VULFUBBASA-N 479.945 6.894 30 40 JKEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1 408751359 ZFPVQEOIFPSGHX-QZTJIDSGSA-N 451.573 5.290 30 40 JKEB CCOc1cc(Cl)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 408792524 AQIBKALWFAQWKE-YVQDBNNVSA-N 460.939 5.069 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1 408858154 MYXBEECMABFNHW-FAUXONJGSA-N 499.430 6.361 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccccc1 408911275 MQKKVSRKKJOSIJ-LETOITKOSA-N 495.560 7.220 30 40 JKEB CCOc1ccc(Cl)cc1/C=N/c1oc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1C#N 408918599 MKDPHBAKGZBUKV-KBVAKVRCSA-N 486.955 7.305 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccccc4CC)c3C)C(=O)N2C)cc1 408968737 YMAUNNWATUUPQE-NARSBJQYSA-N 459.615 6.289 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c2C#N)C1 409093972 BZGZDXXCPBRPHL-WBBAFLOHSA-N 477.615 6.371 30 40 JKEB COc1cc(C=Nn2c(-c3cccc(C)c3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 409130291 HDVKULXUUYMGMP-UHFFFAOYSA-N 489.531 5.482 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(Br)cc1F 409209410 FHTHJKIWDWPUKK-XRABMHPCSA-N 478.431 6.085 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1 409214821 USYPEKHJGPELQN-NDZAJKAJSA-N 457.957 7.861 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1cccc(Cl)c1Cl 409216372 HRHKKSHVWAZIQI-SXVACTGTSA-N 450.435 6.490 30 40 JKEB Cc1cccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)c1C 409257875 RFASHSDSBXEYBK-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C)c2)cc1 409312835 MSYRDYAEAIBSHO-UHFFFAOYSA-N 490.401 5.881 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 504008563 PZYWOHJGXDTOSP-SQAPQNDCSA-N 482.793 9.418 30 40 JKEB C[C@@H](CCc1ccc(Cl)cc1)/N=C1/NCCCCCCOc2ccccc2Oc2ncccc21 643569073 KOYHXZGBHCOGCE-NRFANRHFSA-N 478.036 6.838 30 40 JKEB Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1C#N 1531385484 VAODDLOSCQNZPO-QXUDOOCXSA-N 493.570 6.129 30 40 JKEB Oc1c(Br)cc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1Br 663045 CTEDYWHFJQHLCU-UFFVCSGVSA-N 461.113 5.576 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1cc2c(cc1Cl)OCO2 706770 MAFXYDZDOOJLPB-UHFFFAOYSA-N 454.882 6.375 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1 781624 GWVNGQIBRMMOST-IQGLISFBSA-N 465.977 5.662 30 40 JKEB CC1=C(C(=O)NC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 1097257 HQJDCDRRUGWRSU-QYBDOPJKSA-N 461.993 5.155 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1 2151129 GZBYUEGSQGKZMZ-SANMLTNESA-N 483.011 6.621 30 40 JKEB N#Cc1ccc(-c2ccc(OC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc2)cc1 2647127 DHPQQWOIAZSCQJ-XMHGGMMESA-N 485.518 6.836 30 40 JKEB Cc1ccc2oc(-c3ccc(C)c(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc2c1 3191013 BYFLJXLNFAEKJF-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB N#Cc1c(NC(=O)CCSc2ncnc3sc4c(c23)CCCC4)sc2c1CCCC2 3191512 WTTLTVAAPLMRDH-UHFFFAOYSA-N 454.646 5.503 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1 4045562 ZEQQGBSPABVERJ-UHFFFAOYSA-N 489.522 7.037 30 40 JKEB CC(=O)O/C(=C1/C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]12)C(F)(F)F 4804026 WRDQUHFWTDMKQB-KQYBWUAESA-N 468.512 5.439 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3ncnc4sc5c(c34)CCCC5)c2C#N)C1 6075265 YGSPSPBVXZMFLY-AWEZNQCLSA-N 496.727 6.385 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(OC)c2)C2=C1CC(C)(C)CC2=O 6191016 OLESVROWYCOLGY-UHFFFAOYSA-N 467.606 5.123 30 40 JKEB N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1-c1ccc(F)cc1)CCCC2 8399478 DUKMGLQEUQWPHP-UHFFFAOYSA-N 470.525 5.720 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\C(=O)N=C(O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 8915120 XRTXMXCIFIAHBX-YDZHTSKRSA-N 480.911 5.085 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1 9241359 CYXPDCORRYXUED-JOCHJYFZSA-N 474.969 6.349 30 40 JKEB Cc1cccc(C(=O)Oc2ccccc2/C=N/n2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 9805588 MFRXTOVHSUSSPN-FDAWAROLSA-N 493.950 6.127 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(F)cc2)cc1 9850459 MSFALGPYRRMBRU-SBGXGKRISA-N 493.560 5.003 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 12347905 FXEXPFFDOIFJNZ-VWLOTQADSA-N 463.537 5.309 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OCc1ccccc1 12349786 AUBHBHVCNKYXDE-AFMDSPMNSA-N 484.581 5.343 30 40 JKEB N#Cc1c(/C=C/c2ccccc2Br)cc(-c2cccc(F)c2)n2c1nc1ccccc12 12566661 OQUBCTQYKJKQIR-OUKQBFOZSA-N 468.329 7.098 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3)N(c3ccc(C)cc3)C1=O)S2 13285670 QBMVUNHNXONVGQ-SLJQUXCSSA-N 459.596 6.182 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 13843967 SJSWDRMQIIRQSZ-UHFFFAOYSA-N 464.635 5.688 30 40 JKEB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2CC)cc1 13871502 OLRUZTPBWVGESN-INIZCTEOSA-N 495.674 5.543 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1Br 14134288 SQEJRKXHLKCUDT-WYMPLXKRSA-N 455.743 6.004 30 40 JKEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC 14920878 VIMMTHOPPMZGGL-FCEKVYKBSA-N 475.548 5.296 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 32109775 KFINPOGIULXNCF-AFUMVMLFSA-N 471.582 5.990 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 35520526 MTIZIQGOPPLCMG-MCCOCYNGSA-N 475.585 5.065 30 40 JKEB N=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575925 LEBNQGASTHOFJF-ZAFYKAAXSA-N 495.085 5.394 30 40 JKEB CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1 97959798 CEIRCTSHIUOINC-GQUZIAHASA-N 465.663 6.323 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c1 100132003 TUDVQBGEWZZUMK-RUMWWMSVSA-N 471.560 8.087 30 40 JKEB O=C(/C=C/Nc1ccc(Cl)cc1Cl)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 100408420 BWEUCPLRYFERLZ-AAOUONPWSA-N 493.700 5.812 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1 102526641 ZUJALVCKOPBZQG-MRJHHRETSA-N 462.477 5.509 30 40 JKEB CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 102678312 DSYJVVFIHVOASW-BVRKHOPBSA-N 484.640 7.677 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)sc2c1 102771540 WDXQDGJEOQSLJQ-SJKYFALESA-N 488.590 5.616 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(NC(C)=O)cc1 104350081 OQOJJTGFMAUUOB-SLMZUGIISA-N 460.732 6.924 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)S/C1=N\c1ccccc1 223555187 VDSWTYKGNMZWKU-QLGAGMGSSA-N 477.674 6.438 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1Cl 408571008 MSLYRTWGVGLMPR-HXUWFJFHSA-N 466.324 6.334 30 40 JKEB CCCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)O)n[nH]1 408631804 LUEQCDLHZDUDQX-ODLFYWEKSA-N 454.939 5.079 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(NC(=O)c2c(OC)cccc2OC)c1 408673337 RFOYSOGGAPLBOP-UHFFFAOYSA-N 454.611 6.816 30 40 JKEB CCn1c(N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)nc2ccccc21 408692096 DGVAKZDWSFLIRZ-CCVNUDIWSA-N 462.384 6.812 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)cc1 408914899 ZNZRKJVQGFTFEN-MYKKPKGFSA-N 495.160 6.689 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409023477 DVEOALVZPOBBGU-FYJGNVAPSA-N 457.979 6.101 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409057605 KEWNXHNSGUHJEO-DHRITJCHSA-N 455.370 6.002 30 40 JKEB COc1ccc(COc2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)cc2)cc1 409062163 ORVKCKPHJSAIEH-CHNNLWIBSA-N 474.538 5.206 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2cc(Cl)cc(Br)c2O)sc2c1CCCC2 409084670 WZLLTKFAHIGMQI-MRUKODCESA-N 493.810 6.022 30 40 JKEB CCOc1c(Cl)cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1Cl 409086851 RXSRPNBRGCHCNO-IQUJYTIYSA-N 497.447 7.065 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1O[C@@H](C)CC 409096163 FNOAEEQBQHAPIR-JBBSTVMTSA-N 459.852 6.289 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1cccc2ccccc12 409100005 PDFWFSBRPAMEJF-NLRVBDNBSA-N 485.605 6.768 30 40 JKEB Cc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 409122879 CQUWIWOMHWXXRR-NDENLUEZSA-N 480.933 5.056 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(-c4ccccc4C#N)o3)c(C#N)c2-c2ccc(OC)cc2)cc1 409162331 UHXTWZRVJZHPFP-ALQBTCKLSA-N 499.526 7.385 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409201650 NGLQCLWIOYOBIJ-BUVRLJJBSA-N 474.376 5.675 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(Br)cc1 409217303 OVMBNKXXOPZOGR-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(Br)cc(Cl)c2O)S1 409244874 JXYAQAXSXCQIDX-NSIKDUERSA-N 458.164 5.662 30 40 JKEB O=C(COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1cccc(F)c1 409280235 IUKJJJXRUJIQRB-UHFFFAOYSA-N 498.558 5.483 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1 409299024 YHNZZVRDQQBZFX-UHFFFAOYSA-N 467.411 5.329 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(OC)c1 409301578 AXJUFXFBXWOMOZ-UHFFFAOYSA-N 459.889 5.363 30 40 JKEB Cc1ccc(/C(=N\c2sc(-c3ccccc3)nc2-c2ccccc2)N2C[C@@H](C)O[C@H](C)C2)cc1 585152337 QMQLQRMSUIAINR-DPUYFXQZSA-N 467.638 6.973 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc2ccccc12 703208 GWDSTERLNAOLKV-PPHZAIPVSA-N 484.596 5.083 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC(=O)c2ccccc2)cc1 1456740 SNOACPFQYANWBS-DEOSSOPVSA-N 465.505 5.037 30 40 JKEB C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)N(C(C)=O)c1ccccc1-2 2113689 CKUUNTAMOMPLIE-FQEVSTJZSA-N 459.358 5.568 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(F)c1 2185698 TUFXYFXCNPKPDV-UQBPGWFLSA-N 483.967 5.420 30 40 JKEB C=C(C)Cn1c(SCc2ccc(Cl)cc2Cl)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2256320 OVICHFIHKQEELR-UHFFFAOYSA-N 497.491 7.453 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccccc1F 3322713 KQBJHYSUXPNTLQ-AWEZNQCLSA-N 467.595 5.059 30 40 JKEB C[C@H](/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C1CCCCC1)c1ccccc1 4108298 RWGFKHKLUCIBAK-LMUQDCQISA-N 484.090 7.076 30 40 JKEB CCOP(=O)(CCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OCC 4804662 OWUUODNSAQJSJN-WYKXONHLSA-N 480.582 5.475 30 40 JKEB Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c1 6195954 OOZMWEIOOOLDDU-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 8413221 SEGDRRPWGAEDQI-QFIPXVFZSA-N 478.017 6.192 30 40 JKEB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 8809544 CMSGOEQIHWXLRZ-CYXNTTPDSA-N 494.392 6.042 30 40 JKEB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 8831584 FZKNKTPTOJEIPK-BNOPAZPUSA-N 465.688 6.421 30 40 JKEB COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/Cc3ccccc3)C(C)(C)Nc3ccc(C)cc32)S1 8965058 SHKKHMBXJNKSQE-QYQHSDTDSA-N 494.638 5.547 30 40 JKEB S=C(N/N=C/c1ccccc1OCCOc1ccc(Br)cc1)Nc1ccccc1 8986595 QACCSJKEUADUQJ-LFVJCYFKSA-N 470.392 5.227 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 8987709 LEXPCQUSXLQCKQ-QFIPXVFZSA-N 497.016 6.328 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)o1 9259089 LPWRDQYRWVKMMR-VCHYOVAHSA-N 474.325 6.362 30 40 JKEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1 9271881 TWMDCZUVCJVBEX-PZVJUEDKSA-N 483.873 6.541 30 40 JKEB COc1ccc(-n2c(N/N=C/c3ccncc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 9439179 FFIKJOGZHVRQSO-UZWMFBFFSA-N 491.595 5.507 30 40 JKEB O=C1/C(=C/c2c(Cl)cccc2Cl)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9486315 DAACMFUJPJGXES-JAIQZWGSSA-N 481.740 6.031 30 40 JKEB CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 9556359 KDLFXJVTOIFVFY-UHFFFAOYSA-N 475.467 5.908 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(Cl)cc1 9632596 PMIAZBNMPBIOSY-UHFFFAOYSA-N 484.050 5.717 30 40 JKEB O=c1oc2ccc(Cl)cc2cc1-c1cnc(N/N=C/c2ccc(Br)cc2)s1 12576884 OEKHHZLDOBLYCD-NUGSKGIGSA-N 460.740 5.778 30 40 JKEB C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]21 12864826 GPGLZMVBKWLKIY-IOEJJTAVSA-N 466.750 8.516 30 40 JKEB biogenic COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1O 13477943 GRZTXKQFQQJZKX-FOKLQQMPSA-N 468.263 5.630 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 14133346 HACYTGPZATVLRE-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 14359360 TZFFMNHATQCKKM-XYOKQWHBSA-N 450.343 5.400 30 40 JKEB Cc1cccc(-c2nc3cc(/N=C/c4cccc(OC(=O)c5ccccc5Cl)c4)ccc3o2)c1 16349866 RIVSCSDCLNPFSD-OCSSWDANSA-N 466.924 7.426 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccc(C)c(Cl)c1 18130837 JJAFMDRGIXDCEZ-NWIBBQCFSA-N 478.401 5.457 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC(F)(F)F)cc1 19831288 UKZIHELSCDNITF-VBKZILBWSA-N 463.477 5.181 30 40 JKEB Cc1ccc(NC(=O)c2cc3cc4c5c(c3o/c2=N\c2cccc(C#N)c2)CCCN5CCC4)cc1 20237267 YINFAZLBWFIBGZ-MEIHLTSWSA-N 474.564 5.796 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2 32655151 RMPMUWXMXLJUDN-IBGZPJMESA-N 467.953 5.419 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1OC 35147146 MJYGZSQDFCOMDR-RUZDIDTESA-N 491.971 5.487 30 40 JKEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 48860854 MLPGAKGZEUFMJF-WOOBBHDOSA-N 468.510 5.323 30 40 JKEB CSC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1c1ccccc1 71195180 HOXILOMWCAKQHJ-OAQYLSRUSA-N 479.945 5.977 30 40 JKEB CCOC(=O)CC(/C=C(\O)OCC)=N\c1nc(C)n(-c2ccc(C)cc2)c1C(=O)c1ccccc1 100743522 FICHCFQWLSRXJP-OBLCDMBQSA-N 475.545 5.182 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc2cccc(OC)c2o1 101191484 PPMUZGAQFQXQNP-UHFFFAOYSA-N 454.939 5.270 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)ccc1OCc1ccccc1 102698437 ZAJZGURVEKVQNQ-CJJGVWJISA-N 496.588 5.652 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 102925850 MHDOTHGEJCKMKY-CZNAVJSXSA-N 494.632 5.026 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 118929236 RYLQXYGKSQBUBH-NAADWKJOSA-N 486.718 6.707 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)S/C1=N\c1ccccc1 223555691 UASSDAZIQVDTMZ-XEMRYNJFSA-N 491.701 6.828 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 253501182 KONAXQKGWYDUTG-ZKIQXGFTSA-N 482.749 7.776 30 40 JKEB biogenic,in-vitro N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(Br)c1 408596552 ZYSLNMPNODPFKK-XODNFHPESA-N 480.749 5.976 30 40 JKEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1OCC 408632705 HFZVCBGKQOGYQZ-UYRXBGFRSA-N 456.907 5.019 30 40 JKEB CN(C)c1ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)cc1[N+](=O)[O-] 408721798 YVDNKQQFTUZBKI-SSDVNMTOSA-N 454.284 5.082 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)S2)cc1 408758712 PQLONRRCKJHZBI-UCQKPKSFSA-N 483.420 7.026 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408867623 LPMOMVKTZZXFMF-UDODQRILSA-N 470.638 7.421 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N\n3cnnc3)c2-c2ccccc2)cc1 408910697 LIIYORIXIBCBRB-MNBJERMJSA-N 461.525 5.462 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccc(C)cc1 408912383 NIRDJZURQBISRD-YWQSIKCOSA-N 495.442 7.422 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1cccc(F)c1 408914688 XFADTLCNDMJSAW-KBYIAWMASA-N 476.573 6.346 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)o2)cc1 408918155 GYGPKKAXKRCKJO-BIZUNTBRSA-N 472.500 7.282 30 40 JKEB N#Cc1ccccc1CSc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12 409037699 YKLJDOWNYSKTOJ-HCNMGLPWSA-N 485.428 6.718 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1 409107135 QGORUJFGIALUCV-ZMOGYAJESA-N 471.311 5.176 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409167412 JUUUQAIBNHLGPD-MUFRIFMGSA-N 499.595 6.951 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(Sc2ccccc2)o1 409283804 QDNUYPDVAFTWAE-UHFFFAOYSA-N 491.494 6.709 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1 409348152 NYOHPVVNXBUSEE-UHFFFAOYSA-N 467.809 5.647 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(OC)cc1 1531229785 GGRNBPZTZBIJIZ-WBILBPDKSA-N 479.378 5.354 30 40 JKEB CC[C@@H](C)Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385237 TYOPQTZDTZJNQW-AKBIMGJMSA-N 476.374 5.886 30 40 JKEB C[C]1COC(=Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)N1 1560410102 IKZIFMCDLCUDBU-UHFFFAOYSA-N 465.946 5.221 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(COc4ccc(F)cc4)o3)c2C#N)C1 695531 NCLYXTKBNNQXPH-HNNXBMFYSA-N 452.551 6.334 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 1097799 FXWQQHZLRBNDDN-NRFANRHFSA-N 453.325 5.475 30 40 JKEB Oc1c(F)cccc1/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1 1434401 DERMLEQKKJGCNX-FOKLQQMPSA-N 458.230 5.695 30 40 JKEB C=CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccccc1 1454306 ARGFYFXCGIXEMB-UHFFFAOYSA-N 450.951 5.220 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2cccc3ccccc23)C1=O 2284452 QLGNLOPKJYYHQI-ONMJQXTISA-N 458.631 5.930 30 40 JKEB N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCN(c2cccc(Cl)c2)CC1 2414198 SAUPYDPGRSFXRF-UHFFFAOYSA-N 463.752 5.412 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(Cl)cc1 2443163 ODOFSGCIYDUVPR-UHFFFAOYSA-N 476.989 6.308 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 3211337 FIOOFGICHHCECL-UHFFFAOYSA-N 480.655 5.487 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cc(C)cc(C)c3)c2C#N)cc1 8441448 KPNYYJNBIJJLPN-UHFFFAOYSA-N 493.632 6.952 30 40 JKEB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 8719509 KDVREVPYTQIVNA-QGZVFWFLSA-N 486.622 5.732 30 40 JKEB CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1 9128720 VHUSRPFBGKVCNA-UHFFFAOYSA-N 485.650 5.033 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Nc1ccc(Cl)cc1 9264192 CJPWIYWLORULED-AREMUKBSSA-N 473.960 6.561 30 40 JKEB C=CCOC(=O)COc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1-c1ccccc1 9323782 OLKVTRKAMQSBSS-UHFFFAOYSA-N 482.488 5.990 30 40 JKEB COc1ccc(-c2oc(NC(=O)CSc3ccccn3)c(C#N)c2-c2ccc(OC)cc2)cc1 9403286 CFDVDTRAPVXROP-UHFFFAOYSA-N 471.538 5.628 30 40 JKEB Cc1cc2c(cc1C)N[C@@H](/C(Br)=C/c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 9465959 PEVBKIMGCQBCBI-RKMMBKDRSA-N 451.408 6.589 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(C(C)(C)C)cc3)C=C2)cc1 11565553 ZJQFHVYPVVQTCC-UHFFFAOYSA-N 498.670 5.367 30 40 JKEB N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(Cc2ccccc2)CC1 13831726 AVMOKXARKRPMCU-UHFFFAOYSA-N 483.999 6.905 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=S)N(C3CCCC3)C2=O)cc1OCC 13915348 SRHOTFDLAZNDEC-SFQUDFHCSA-N 468.438 5.556 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2C#N)C1 14279071 KMZACIHCGPYZLX-OAHLLOKOSA-N 483.431 7.046 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(OCc2ccccc2)cc1 17086109 GUWHBGCZQHPTBF-LQKURTRISA-N 468.409 7.532 30 40 JKEB N#Cc1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCCCC2 18120865 RPXJQDYZWUUNHH-XIGIHCPSSA-N 450.563 5.285 30 40 JKEB COc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O 23411628 DVWJJDKSDPNFBG-RPPGKUMJSA-N 482.403 5.405 30 40 JKEB Cc1sc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)nc1-c1ccc(Br)cc1 25282570 INQDSTMJJKRIHJ-UHFFFAOYSA-N 482.407 5.003 30 40 JKEB Cc1cccc(-c2cc(/C=C/c3ccccc3OC(F)F)c(C#N)c3nc4ccccc4n23)c1 25395865 YBYGIFGPUSNCBS-BUHFOSPRSA-N 451.476 7.106 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458931 HGUZDZDMMHSJHW-XMMPIXPASA-N 479.504 5.385 30 40 JKEB C=CCNC(=S)N/N=c1\cc(-c2ccccc2)c2cc3c(-c4ccccc4)coc3c(C)c2o1 30822728 QAISJJUPFDSBCL-QCWLDUFUSA-N 465.578 6.287 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccccc1C#N 33362704 ADSPFLZZXPLWEI-AFUMVMLFSA-N 469.566 5.654 30 40 JKEB Cc1cccc(N2C(=O)/C(=C/c3cn(CCC#N)nc3-c3ccccc3)c3ccccc3C2=O)c1 33434442 OPFJMWBCNIVTDM-NLRVBDNBSA-N 458.521 5.500 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc(C)cc2)cc1 35165288 YTTWEQQPFKEFKB-MHZLTWQESA-N 496.563 5.315 30 40 JKEB Cc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cc(C)ccc5C)o4)nc3C#N)CC2)c1 39404138 LAKUTHDIPFWJNL-UHFFFAOYSA-N 496.567 5.273 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/C(=O)N(C3CCCCC3)C(=O)N=C2O)c2ccccc21 59109519 ISIHJKFFLRNGEN-OEAKJJBVSA-N 452.514 5.196 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc3ccc(/N=C/c4ccccc4O)cc3s2)c(C)c1 59461298 UYFYLWZLYAEZSN-LGJNPRDNSA-N 461.612 6.409 30 40 JKEB CCOc1ccc(CC(=O)C2=C(Nc3cccc([N+](=O)[O-])c3)CC(C)(C)CC2=O)cc1OCC 100162203 BWLPMVIEPBUTMA-UHFFFAOYSA-N 466.534 5.259 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1 100921145 ZNXKBQSSTIHVPR-FIPQWBAWSA-N 453.673 7.388 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)cc1 102803221 YXTIWNVXAQBCIC-JBCNATCCSA-N 464.315 5.084 30 40 JKEB CCCCCCCCn1c(O)c(C(=O)Nc2ccc(C)cc2Br)c(=O)c2ccccc21 102860099 CMAMQZDGCWUKDA-UHFFFAOYSA-N 485.422 6.391 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102932835 CAXUNLQQLRRLCY-ZHHPLPSFSA-N 470.550 5.548 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC 106724538 HGHXIMGSPPLQCS-MOSHPQCFSA-N 474.376 5.649 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)nc1 408750975 UVRJNUNHRFKUSB-AQHIEDMUSA-N 462.249 5.230 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 408808833 GUZRVATWDPMXDN-JMIUGGIZSA-N 460.361 6.432 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(Sc3nc4ccccc4s3)o2)S1 408859214 NCJHEZWMJNBIAH-WQRHYEAKSA-N 484.027 6.894 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)ccc1OCC(C)C 408908601 APAIMBJVSCMQKF-VWRBKAIBSA-N 466.647 6.831 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2cccc(OC)c2OCC(C)C)S/C1=N\c1ccc(C)cc1 408915459 YRYXUJSVXOGULT-ITUWRUQJSA-N 452.620 6.441 30 40 JKEB COCCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)S/C1=N\c1ccccc1 408932966 GDBDDNRQRIKPFL-PIDRKRQWSA-N 480.033 6.388 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408934494 BCKARMRHRBYMQJ-ZBSDOATPSA-N 499.054 8.189 30 40 JKEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OCC)c1OCc1cccc2ccccc12 409069807 AJSCIFJTQGMKEV-UXHLAJHPSA-N 482.540 6.295 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2cccc(Cl)c2)c(Br)c1 409088175 FDYMEDFQDSCCDP-UNOMPAQXSA-N 468.734 6.026 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1Cl 409091349 PPLBNAKWTMUFMX-UDRPCTDCSA-N 485.049 6.835 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C 409096057 FHUWDWDGOJEILB-KBKYJPHKSA-N 450.848 6.429 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O 409153527 LXLWXSAAOMGROK-YDZHTSKRSA-N 471.494 5.282 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1ccccc1Cl 409209783 IAVCRTUDIACIND-DHRITJCHSA-N 491.756 6.591 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1C(C)C 409214576 YHGRAYDLSVUDAG-SACJYJSVSA-N 452.023 6.432 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1ccccn1 409236160 DOJMITWNQFCPFV-BMBZWDQTSA-N 454.555 5.886 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)S/C1=N/c1ccc(F)cc1 409239652 HZHMJMFXSVWABY-AOFZEWBLSA-N 462.594 5.923 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 409267178 TUVDEELWXSCVDS-UHFFFAOYSA-N 491.971 5.794 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 409358214 DFHKMRNFMJEVTI-UHFFFAOYSA-N 497.448 6.074 30 40 JKEB CCOc1c(Br)cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1OC 409374887 AZHHLOLRYOPOQN-LGJNPRDNSA-N 481.302 6.592 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409402392 HQRRAFRBDFUCFZ-KRWDZBQOSA-N 461.949 5.785 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(O)ccc2ccccc12 1531268487 DXTLKHWYYLFFGF-AFUMVMLFSA-N 450.336 5.243 30 40 JKEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OC(C)C)cc1 1531385467 UZJBLJKDWDXARO-ZCTHSVRISA-N 476.580 6.140 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 682673 UHMQJZKDWLEYDG-QFIPXVFZSA-N 457.496 5.458 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)o1 1411639 POWPHQFCGKLZIX-ODCIPOBUSA-N 464.886 5.437 30 40 JKEB O=C(Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)c1sc2cc(Cl)ccc2c1Cl 1452629 ADCWSKJGRPWGBH-LOLZCCBGSA-N 468.383 5.033 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2418609 AVJLYKCVHGHSEO-FQEVSTJZSA-N 479.945 5.175 30 40 JKEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2scc(-c3ccccc3)c2c1=O 2626878 JHFPDFXMKXABJS-UHFFFAOYSA-N 477.611 5.434 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3O)nc2c1 3032427 VLRIZORXOLWMKR-OPEKNORGSA-N 471.738 6.635 30 40 JKEB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1 3279706 KJAQMKJQPCMNNK-UHFFFAOYSA-N 468.534 5.270 30 40 JKEB N#Cc1ccc(CSc2nnc(NC(=O)CSc3ccc4c5c(cccc35)CC4)s2)cc1 3347174 IAKHPLGFXRGSTO-UHFFFAOYSA-N 474.636 5.685 30 40 JKEB N#C[C@@H]1[C@@H](c2cccc(Cl)c2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3cc(O)ccc3N12 8426967 IKSBERCFQDGQQM-DLGLWYJGSA-N 451.913 5.330 30 40 JKEB CC(C)(C)c1ccc(OC[C@H](O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 8442337 LDEVCXREMCMXIA-INIZCTEOSA-N 492.588 6.530 30 40 JKEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(OCC)cc1)c1ccnc2ccc(OC)cc12 8452307 RDNYIXWOKCOROQ-ATDKNBPTSA-N 472.585 5.437 30 40 JKEB COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 8857125 RVHYMIXRPKDFDK-OIQONIQVSA-N 470.352 6.455 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nc2scc(-c3cccs3)c2c1=O 8877208 NMOUENUMJNJXRQ-UHFFFAOYSA-N 499.042 6.368 30 40 JKEB Cc1cccc(N2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n34)CC2)n1 9086095 OBNRIMZDXFANID-UHFFFAOYSA-N 452.606 5.286 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 9122844 VMRGRZISMHMMJA-FQEVSTJZSA-N 478.551 5.158 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(F)c3)sc2c1 9232778 QRFGKBKKCPYCSX-HXUWFJFHSA-N 464.543 5.897 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9313023 MPPTUHBVWITWKG-RUZDIDTESA-N 466.493 5.484 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 9507859 MSKCGILOUZLBGM-UHFFFAOYSA-N 463.925 5.329 30 40 JKEB O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)Oc2cc(OCc3ccccc3)ccc21 9580167 NOYWFFNRYRHTGK-LQNQUEJISA-N 457.529 6.885 30 40 JKEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)n(C2CCCC2)c1C 12252466 NZALRKLQDVKFNQ-UHFFFAOYSA-N 498.583 5.164 30 40 JKEB O=c1c2ccc(N/N=C/c3c4ccccc4cc4ccccc34)c3cccc(c32)c2nc3ccccc3n12 12360321 JSRAEIPASZSUPL-ALQBTCKLSA-N 488.550 7.344 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2Cl)cc(OC)c1OC 13568637 YJJIRMYKSSJWFH-DOMZBBRYSA-N 476.356 5.024 30 40 JKEB CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 13713270 LZAXTCIZFXAXBS-FDAWAROLSA-N 470.621 5.657 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200590 DVNWJSJAKRHOGN-VBKZILBWSA-N 485.462 5.110 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 20230604 BNCOWFGVDDNWCO-VWLOTQADSA-N 464.606 5.092 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccc(F)cc1)[C@@H]2c1ccccc1 21721903 RABGAJIJFSSWLA-MUUNZHRXSA-N 469.560 6.081 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1OC(C)C 35913024 YYEHPEMJAVSDMI-PWBHZWRTSA-N 464.562 5.103 30 40 JKEB CCCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2ccc(Cl)cc2Cl)o1 36611926 MMHMNBIIDCEFGM-PGGKNCGUSA-N 479.311 6.160 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 44858980 UQHGCLKKVIPDLW-QHCPKHFHSA-N 471.517 5.010 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1)c1ccccc1 59475126 FBFLUDIJGMQMLQ-TWKHWXDSSA-N 475.573 7.142 30 40 JKEB Clc1ccc(-c2csc(/N=C/c3c(OCc4ccccc4Cl)ccc4ccccc34)n2)cc1 59483034 DLZHQVGXQSLBLT-FJEPWZHXSA-N 489.427 8.600 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 66091515 RFYJABQFOXCFOL-DEOSSOPVSA-N 459.546 5.454 30 40 JKEB CCCCCC/C=C\CCCCCCCCCC1=C(CN2CCN(C)CC2)C(=O)C=C(OC)C1=O 73334786 PFAOMSOCYHTNSH-KTKRTIGZSA-N 486.741 6.250 30 40 JKEB CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1 97959792 SDIQOFCPXGDYOX-HWGQWRLFSA-N 479.690 6.543 30 40 JKEB O=C(Oc1ccccc1/C=N/c1cccc(C(F)(F)F)c1)c1sc2ccccc2c1Cl 100407552 TVBLSFHQMKZFGR-XODNFHPESA-N 459.876 7.543 30 40 JKEB CCCCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@H](CC)CCCC)C2=O)c2ccccc21 100798619 IUVNMAQKDHCNLI-VLZBMTSBSA-N 472.720 6.791 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 102719741 BUQRWBPXFQIFOE-IUKMQXEJSA-N 466.537 6.060 30 40 JKEB C=C1C[C@H]2[C@@H]3C[C@@H]4OC(C)(C)O[C@@]4(C(=O)/C=C\c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 118936717 OQULFLVTKZQDJS-CDLPCHIQSA-N 486.652 6.467 30 40 JKEB CCN1c2ccc(/C=C3\SC(=Nc4ccccc4)N(CCOC)C3=O)cc2C(C)=CC1(C)C 260569474 QIBWXOHZIKTRMX-AIMMPNMZSA-N 461.631 5.959 30 40 JKEB CCCCCCCCCc1ccc(N=[N+]([O-])c2ccc(CCCCCCCCC)cc2)cc1 299888321 FORSNCFNMVURJW-UHFFFAOYSA-N 450.711 10.199 30 40 JKEB C=CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(C)cc1 408565924 DGDBZWXAOKEXRA-HXUWFJFHSA-N 489.395 5.322 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)S1 408870477 FEEYAXMWXTZWHO-FMCGGJTJSA-N 498.963 5.967 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc1 408897873 OOSJHTOGFGPLTO-UHFFFAOYSA-N 475.629 5.421 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C)cc4)N([C@H](C)CC)C3=O)o2)cc1 408914636 VJNBCEAFXXECIJ-UVHLEQJYSA-N 488.609 6.834 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)cc2Cl)cc1 408967260 UEEMXNINTFTPJV-LPYMAVHISA-N 495.963 5.697 30 40 JKEB CCOC(=O)c1c(/N=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)sc2c1CCCC2 409067794 ZNVFEPOLIWZWAG-ROTLSHHCSA-N 457.935 6.166 30 40 JKEB Clc1ccc(COc2cccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)c2)c(Cl)c1 409069549 LMFUEBRMWPVMEU-BIZUNTBRSA-N 498.413 8.176 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4cccc5ccccc45)cc3)c2C#N)C1 409086540 VWKAVFDGMBKFCK-LJTOANMOSA-N 478.661 8.254 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 409177395 DEKOYKGCQHRVFQ-VYDKJLHQSA-N 455.341 5.104 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N/c3ccc(C)c(Cl)c3)cc2Br)c1 409214324 WYELGNRPCXQAFS-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OCC 409234445 WRVXCPZCLZMHFA-OIHHALDZSA-N 470.978 5.383 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(I)cc2)S/C1=N/c1ccc(F)cc1 409241759 UPTACZFNHKHKBK-FGVWYHQHSA-N 452.292 5.054 30 40 JKEB C=CCOc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409282850 OJHIELMMGDDDMK-UHFFFAOYSA-N 496.405 5.662 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(C)=O)cc2)o1 409312501 LLTPIMZBWFCGOD-OAHLLOKOSA-N 492.373 6.017 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)oc(-c2ccco2)c1-c1ccco1 409382136 YLOOSAKSVOGXDJ-AMVVHIIESA-N 462.383 7.701 30 40 JKEB Fc1cc(C(F)(F)F)cc(F)c1Oc1c(Br)ccc(OC(F)(F)F)c1F 1504250304 GTNMCIACMPMMRK-UHFFFAOYSA-N 455.070 6.576 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccc(Cl)cc4)nc3c1[C@@H]2c1ccccc1 2440166 LBYHRSIIAUMQLX-JOCHJYFZSA-N 486.959 5.524 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)s1 2758817 ASSLBUKUFWCBLD-AFMDSPMNSA-N 497.682 5.723 30 40 JKEB Cc1cc2nc(-c3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)cc3)oc2cc1C 3162833 HQZBDBYXDRZXDB-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2c(C#N)c3nc4ccccc4nc3n2-c2cccc3ccccc23)cc1 3191318 HXTOELGBDCUKOG-UHFFFAOYSA-N 489.560 5.708 30 40 JKEB N#Cc1c(Nc2nc3ccccc3nc2N2CCCCC2)oc(-c2ccccc2)c1-c1ccccc1 3193268 GJBFNCXRBUYYDA-UHFFFAOYSA-N 471.564 7.162 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3Cl)c2C)nnc1-c1ccncc1 3289171 WVZXNSFEKBAXQK-UHFFFAOYSA-N 478.021 5.621 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1S[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 3295773 OWIWPGZKPLHYBW-HHHXNRCGSA-N 498.652 6.440 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4ccc(F)c(Cl)c4)NC3=O)cc2)cc1 8820769 JYNBBCXWZAJHHN-UUYOSTAYSA-N 452.938 6.258 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)ccc1OCc1ccc(Cl)cc1 8820916 HADSRFSFVWREJO-UCQKPKSFSA-N 482.964 6.348 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9174818 YCJXRLQGQMHKCK-NRFANRHFSA-N 476.941 5.741 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccccc1 9345346 AMBGQTASRFMHAR-YMSBRDKKSA-N 452.865 5.779 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccco3)cc2)c1 9463065 ZGYCLZHRMRTWBT-SANMLTNESA-N 480.520 5.341 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2c2nccs2)cc1 9464116 DBNJIRNULPOACU-RUZDIDTESA-N 496.588 6.122 30 40 JKEB C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9580112 MENOFKPEEDJNKX-GFCCVEGCSA-N 459.622 5.065 30 40 JKEB Cc1ccc(OCCOc2cccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1C 9635703 OTQLFHZMGIVTIU-VUTHCHCSSA-N 455.558 5.310 30 40 JKEB C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 9669439 VUAMGSLDAYUPQD-IBGZPJMESA-N 459.402 5.550 30 40 JKEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)c1 9763059 VUPUWUUTOVMRFG-MLNTVTBVSA-N 473.598 5.288 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCCCC)cc2)cc1 12194231 MRXBBHPIMNPLJM-XRKRLSELSA-N 454.570 6.673 30 40 JKEB C=CCn1c(SCC(=O)N2CCC[C@H]3CCCC[C@H]32)nnc1-c1ccc(Br)cc1 12772164 SPNQTJLJFUWNFV-VQIMIIECSA-N 475.456 5.167 30 40 JKEB O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 13304449 WFLOVFHOZLCFNH-CCVNUDIWSA-N 479.590 5.921 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 13842922 TVHXBFIZQMWPSE-UHFFFAOYSA-N 456.999 5.551 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1OC 14134234 VIQLDLGNHFARLV-UHFFFAOYSA-N 466.607 5.214 30 40 JKEB CCCC(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 15303974 BJDMHGSDASKMID-UHFFFAOYSA-N 466.574 5.801 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=O)CC)cc2)c1O 16609893 BSPXGOAXKUWWIS-UFFVCSGVSA-N 470.161 5.415 30 40 JKEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22255915 KREOOXWIDQZVLI-FQEVSTJZSA-N 450.970 5.130 30 40 JKEB Clc1cccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)c1 28219457 AZCVYQQWPFKZSA-UVHMKAGCSA-N 468.409 7.207 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1 32984433 UMSGKXFUJHVLQA-UHFFFAOYSA-N 476.356 6.399 30 40 JKEB N#Cc1c(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)n(Cc2ccccc2)c2nc3ccccc3nc12 33389413 KLGUWAYEGFKLQT-YPKPFQOOSA-N 474.480 5.065 30 40 JKEB C=CCn1c(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)nc2sc3c(c2c1=O)CCCC3 35550762 HNRZYVPDICKEMB-JENIJYKNSA-N 474.692 5.619 30 40 JKEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(Cl)ccc2s1 72230234 RYGVAVMQMIHEQI-UHFFFAOYSA-N 462.406 5.373 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(Cl)c3)c2-c2ccccc2)cc1 100477751 VYDCFVPWKNOQHP-AJBULDERSA-N 477.951 8.124 30 40 JKEB S/C(=C(\C=N\n1cc(-c2ccc(Br)cc2)nn1)c1ccccc1)c1ccccc1 101086052 ZKEIUFMAUFZFGV-FNGGKGOZSA-N 461.388 6.040 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc(Br)c1 102148839 UHWIDPKAXFJFQH-MGXYOJEMSA-N 460.422 5.833 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102690059 NWMKBFAUMJZZPP-AYWGPLOBSA-N 488.565 5.867 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(Cl)cc1 102697326 FPIHXKCUNAVOBD-NPJIAGGLSA-N 491.971 5.296 30 40 JKEB CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118924333 YHJLHWNJZIEBNI-OIRNGALVSA-N 484.658 5.416 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)ccc1OCc1cccc2ccccc12 226694254 VEHANXJEPXCDQW-VSJIEKSHSA-N 480.564 5.349 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C5CCCC5)C(=O)[C@@]4(C)CC[C@H]32)C1 252488557 IUQOQCYGGODQPC-GMUVMLAYSA-N 476.661 6.455 30 40 JKEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 254559204 YWJHCTOMRWTILI-KLDKWKSESA-N 485.367 5.112 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)c(Cl)c3)S2)cc1 408530521 JOXUKIPUZHLWOU-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccc(I)cc1 408595571 XJMUTZKKVULNGZ-VULFUBBASA-N 498.320 5.301 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1cccc(OCc2ccccc2)c1 408755083 YIIBODVNJVEQEN-CIAFOILYSA-N 465.918 5.719 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1c(C)n(Cc2ccccc2F)c2ccccc12 408794020 HOJVBUHXLKKKNG-HHHXNRCGSA-N 492.550 5.879 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1Br 408858124 JTDLZWPINIFHEG-PXNMLYILSA-N 453.745 5.011 30 40 JKEB CC(C)Oc1ccc(Br)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408907304 AVSCBFJFPJOXIW-DICXZTSXSA-N 497.458 7.180 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C(=O)N2CC(C)C)cc1 408910176 GABCWKGMHBHBJK-JAYUVETPSA-N 475.570 6.732 30 40 JKEB CC[C@H](C)n1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)c2ccccc21 408919630 ZJNXVAMTAZSHPR-SUSQZAFKSA-N 495.648 7.425 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccccc3F)c(Br)c2)c([N+](=O)[O-])c1 408944751 UZFSSLKUBXILCB-KSEXSDGBSA-N 489.257 5.430 30 40 JKEB Brc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)oc1I 408954678 UNGMHLRGXCTGMY-RGVLZGJSSA-N 467.104 6.141 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(C(C)C)cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408977121 VHOOLYWVWKMHFF-JVWAILMASA-N 456.571 7.263 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OC(C)C 409078592 IZBHMJSSLOULPF-MBTHVWNTSA-N 466.603 6.086 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c2C#N)C1 409083613 LEMIVNKEXAYINT-GZYRGAMJSA-N 465.402 6.292 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C/c2ccc(OCC(=O)N3CCCC3)cc2)sc2c1CCCC2 409157124 PBRLLQTUIGODCA-RDRPBHBLSA-N 493.673 5.441 30 40 JKEB CCN1C(=O)/C(=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2cc(Br)ccc21 409192129 ARQZAJCJHSIVGP-BGABXYSRSA-N 496.364 6.735 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCC(=O)Nc1ccccc1 409212297 POPVIDKODNTEDN-MZJWZYIUSA-N 457.357 6.469 30 40 JKEB CCOc1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccccc2)cc1 409216639 MXPAVUDZXCXDEL-ZVHZXABRSA-N 475.180 7.153 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)S/C1=N/c1ccc(OC)cc1 409250268 QGMLOFVTPVZKFJ-YJECAWTJSA-N 471.003 6.717 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1N1CCCC1 409278473 FNYUAXYRGIKUQB-UHFFFAOYSA-N 453.384 5.073 30 40 JKEB CCOc1ccc(-n2c(C)cc(C=Nn3c(CC)nc4ccc(Br)cc4c3=O)c2C)cc1 409283322 PFPWAANGPRNKCM-UHFFFAOYSA-N 493.405 5.410 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1 409296780 RJJLVKAMUFEDGJ-NRFANRHFSA-N 483.612 6.563 30 40 JKEB CC[C@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409302012 DWUGVAVZEHSKMV-KRWDZBQOSA-N 478.549 5.421 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 409309316 FKBSHLJMFVCESZ-UHFFFAOYSA-N 490.785 5.457 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409333412 SHCPIXFHAQXELB-NRFANRHFSA-N 455.027 5.845 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Cl)c1OCc1ccccc1Cl 409369339 BBRWDXVRSWQIPR-ZMFRSBBQSA-N 459.329 5.570 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)o1 409384133 ADELAUVEWKSGAG-RWPZCVJISA-N 452.422 6.468 30 40 JKEB CC(C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409404915 RJLRPKISRAHVJA-UHFFFAOYSA-N 496.792 6.149 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1c2ccccc2cc2ccccc12 1531214952 HWCKBYJVORXNFG-MWLSYYOVSA-N 484.397 6.645 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(OC)c2)[C@H](C)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037875305 OEDRVKKVQQLQMD-ODSAXCBOSA-N 460.954 5.647 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)c2C#N)C1 845366 CDBGHJPVQSNFAM-LLVKDONJSA-N 487.532 5.787 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2CC)cc1 1012211 LEQZPTOJYGLAIV-YFGQCYJXSA-N 462.531 5.408 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(O)c2)cc1 1414725 OLCUTOSVAOWGFY-VWLOTQADSA-N 452.510 5.003 30 40 JKEB C=CCn1c(SCC(=O)NCCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1764072 DYASOFOKTCKBIT-UHFFFAOYSA-N 499.680 5.305 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2Cl)c1 2062490 ZMHKXCAEEPMGTQ-UHFFFAOYSA-N 491.027 7.319 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc(Br)cc1 2151223 PQNWLQZXPVYMOZ-XMMPIXPASA-N 499.408 6.113 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(Br)c3)cc2[N+](=O)[O-])cc1 3089037 AFXXPAVJVRXGGO-YDZHTSKRSA-N 455.264 5.336 30 40 JKEB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1 3094799 DFGDESXPKDTOQQ-DHRITJCHSA-N 476.583 6.303 30 40 JKEB COc1ccc(Br)c(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1O 3208173 ILERQXIQXABINC-OPEKNORGSA-N 471.738 6.684 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc2c(c1)OCCO2 6078600 NILLZZUOVGAFAA-QGCLNHPSSA-N 486.018 5.661 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162079 VIAGEXZZAYFEIS-SANMLTNESA-N 465.634 6.345 30 40 JKEB COc1ccccc1C(=O)Oc1ccc(/C=N/c2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1 8826597 YEURWFNBPGTWQM-CICGMSFVSA-N 461.517 6.561 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)cc1Cl 8935057 INDUAWIQKNQDND-BRJLIKDPSA-N 492.798 5.166 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12 9034035 RMMPWNARLUDWQX-YMZFZVFUSA-N 465.678 5.707 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c2cc(OC)ccc21 9423391 QINMJEKUPWQRBL-UVHMKAGCSA-N 499.519 5.522 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(Cl)cc1 9499440 NNXOTCSWJARQPQ-UHFFFAOYSA-N 460.990 6.182 30 40 JKEB CC(C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br 9805732 CKNULCHBXHPGAQ-DBOFRQRBSA-N 475.364 5.168 30 40 JKEB COc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 9846448 BDFXTBSNAVUPBZ-PNJMJVHGSA-N 477.561 5.037 30 40 JKEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc(Br)o1 12278544 BMPLOQVZHAFRNC-IZZDOVSWSA-N 451.651 5.606 30 40 JKEB C[C@@H]1CCCC[C@H]1NC(=O)CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12619518 XTFJRMNABBQOSG-XBJKGDFXSA-N 486.612 5.890 30 40 JKEB Cc1ccc([C@@H](CCNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)c2ccco2)cc1 12863866 AVLGIVLUSURHOE-DTXNNWICSA-N 463.618 5.227 30 40 JKEB COc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1OC 13576742 MUHJVLKEUVWDSX-OAQYLSRUSA-N 487.596 5.505 30 40 JKEB biogenic C=CCn1c(COc2ccc(Br)cc2)nnc1SCc1ccc(Br)cc1 14395439 DNGRQWFNSDGPFX-UHFFFAOYSA-N 495.240 5.860 30 40 JKEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3c(O)ccc4ccccc34)nc(Nc3ccccc3)n2)cc1 14921124 COKODLPGWAMZMJ-YUMHPJSZSA-N 492.499 5.572 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 19315247 VDQHMGHQVLZSMN-OAQYLSRUSA-N 458.396 5.539 30 40 JKEB O=C(O)CCCCCCCCC#CC#CCCCCC#CC#CCCCCCCCCC(=O)O 21487088 HUQRTRNYAXFZGQ-UHFFFAOYSA-N 466.662 6.971 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccco1)N(C(=O)CSc1nc3ccccc3o1)c1ccccc1N2 30823022 UGAHVYAOCAAZER-VWLOTQADSA-N 471.538 5.720 30 40 JKEB N#C[C@H](c1ccccc1)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1Cl 32931747 GTFHKNMEGHKZHP-HSZRJFAPSA-N 482.971 5.684 30 40 JKEB CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)CC3=CC(=O)[C@@H]12 59779691 QLFHDTVFRVKLCZ-BIJZANFXSA-N 472.710 5.291 30 40 JKEB biogenic,in-vitro COc1ccc([C@H]2NC(=O)NC=C2c2oc3cc(C#N)c(C#N)cc3c2C(=O)c2ccc(C)cc2)cc1 66089470 FUXGTSVWMSODDA-AREMUKBSSA-N 488.503 5.119 30 40 JKEB CN(C)c1ccc(/C=C/C(=O)C(C(=O)/C=C/c2ccc(N(C)C)cc2)=C2SCCCCS2)cc1 68590784 QRGWDGSXHUQVTO-JYFOCSDGSA-N 492.710 6.155 30 40 JKEB CCCCCCCCN1C(=O)N(C2CCCCC2)[C@@H](N(O)C(=O)NC2CCCCC2)C1(C)C 97949789 GMJLMVJYTZDXCC-QHCPKHFHSA-N 464.695 6.255 30 40 JKEB CCN1/C(=C2/S/C(=N\Cc3ccccc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100202066 YEZULVPJIKPUQE-SCMILFJUSA-N 457.624 6.432 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc2ccccc2o1 101192020 IGCWMGHPAUZEFK-UHFFFAOYSA-N 459.358 5.915 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCOC)cc1 102709538 YGDYCCQOPKTOPR-ONQGDUAMSA-N 485.580 5.205 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102770846 PRYFFHBBNMFPEQ-ONLXDWTESA-N 499.611 5.016 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 102799017 RQXJTEFZWYIZDJ-JBCNATCCSA-N 498.413 5.249 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccco1 102925405 XZLBNDICJRUMKA-GHNGSUTGSA-N 454.866 5.308 30 40 JKEB Oc1c2ccc(/N=C\c3ccccc3)cc2nc(/C=C/c2ccccc2)[n+]1/N=C/c1ccccc1 104250034 YHFTXWMWQBTWMQ-LWBHWQKXSA-O 455.541 6.031 30 40 JKEB Cc1ccc(S(=O)(=O)OC2(CCCCC3(OS(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1 104816379 YZNDVOCNFJXDES-UHFFFAOYSA-N 478.632 5.040 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O 108417371 NTJVSZXSXIBVHN-OICHLTCNSA-N 482.403 5.708 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260572233 UCIDNXSZWBZQTP-OKZYRKHVSA-N 498.092 6.703 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1 408529378 HOLBCCHTADRQLE-BKUYFWCQSA-N 465.918 5.719 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)c1 408596027 YTMDMTLFSJDREZ-JFLMPSFJSA-N 491.341 6.640 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 408619834 HYOKSDHYKUHYPH-JLHYYAGUSA-N 471.778 6.976 30 40 JKEB O=C1/C(=C/c2ccc(I)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 408724772 BPXQHQYFEZCXRL-PJICLEDRSA-N 478.355 5.821 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)sc2c1CCCC2 408734638 ASMLEIKFOKGFLT-AMVVHIIESA-N 491.447 7.468 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Br)cc4)NC3=O)c2C)c1 408760469 ZBQNSAOKIHBOHJ-BKUYFWCQSA-N 466.404 6.057 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S1 408777281 XMDNXNDCTUPINL-GRSHGNNSSA-N 473.337 6.152 30 40 JKEB Cc1cc(/C=N\c2ccc(Cl)c(C(=O)O)c2)c(C)n1-c1ccc(I)cc1 408786317 PHBNJYUIKKWJTQ-KSEXSDGBSA-N 478.717 5.801 30 40 JKEB CC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 408790015 QAJIWUGMAYNNJI-ZMOGYAJESA-N 456.327 5.960 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1c(C)n(Cc2cccc(F)c2)c2ccccc12 408798180 VCPUDNKCHQXANM-MHZLTWQESA-N 492.550 5.879 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C\c2cccc(OCc3ccc(F)cc3)c2)sc2c1CCCC2 408803399 OLFIGEXZGLHMAH-MNBJERMJSA-N 490.644 7.158 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408849338 ZMVPDCYNFAPWFM-QFEZKATASA-N 476.573 6.230 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c2ccccc21 408859925 VPCKWGXEWAMGPZ-MTJSOVHGSA-N 467.978 5.366 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc13)C1=C(CCCC1=O)N2 408896781 LCZKIYBVUKFXIV-UHFFFAOYSA-N 467.525 5.299 30 40 JKEB COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCCc3ccccc3)C1=O)OCO2 409074179 KUBLUEFUBHWMRO-FOQODDTFSA-N 472.566 5.661 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1O 409089010 IBJQBAZCETYCCI-HRXXRIAWSA-N 497.060 7.270 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S/C1=N/c1ccc(Cl)cc1 409092554 VKXZLVMYTZLDAZ-NOPZMTQPSA-N 471.409 7.513 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2cccc(Br)c2)ccc1Sc1n[nH]c(-c2ccccc2)n1 409193379 JSYOAMUKWASYCX-YDZHTSKRSA-N 480.347 6.044 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409209952 JWWVVBLQXWWBRS-KVSWJAHQSA-N 483.222 8.337 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl 409281128 KKZURLLFKYMWLY-UHFFFAOYSA-N 471.866 6.017 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(C)(C)C 409305930 ONHVXCBSNCWIRA-UHFFFAOYSA-N 492.576 5.668 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c2ccccc12 409310927 XIUWQFBWNOMCJS-UHFFFAOYSA-N 464.363 5.546 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OCC 409344991 KPDOAEUATSTDJC-FYJGNVAPSA-N 457.935 5.223 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)o2)cc1 409376052 SVJFXCQMPGGOJK-MUFRIFMGSA-N 466.449 6.859 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c(C)n1-c1cccc(Cl)c1Cl 409380998 CUYQSFUUZGYYCY-AMVVHIIESA-N 490.346 8.136 30 40 JKEB C=C(C)[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@H](C)O[C@@H]1c1cc(CC(=O)O)ccc1OCC(C)C 585263910 GBFACUIIIYLBER-PBAILZJHSA-N 457.010 6.828 30 40 JKEB C=CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 1531186474 BGWGJGCGDSFIEZ-YSMPRRRNSA-N 484.394 5.302 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)CC 1531303197 IJLWBXSMVWOTNT-KSXCTLEASA-N 485.426 5.237 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531318316 JDTZTXQKPRIKLS-SSGLAOATSA-N 488.385 5.720 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383368 HCZFVOKVECSRAT-CCVNUDIWSA-N 496.350 5.194 30 40 JKEB COC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C#N)c1C 668163 JJDAVSBVEQNLEB-UHFFFAOYSA-N 461.930 5.836 30 40 JKEB CCOC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 2638742 HBQFQNVQPFUYRD-UHFFFAOYSA-N 461.543 5.226 30 40 JKEB CCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC 3623246 WNMXIOPERNGVGC-GDLZYMKVSA-N 469.581 6.863 30 40 JKEB O=C1[C@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2ccccc2O)N1Cc1ccco1 6162607 JYGCNCZIOGAVQM-SAAIMPSOSA-N 474.369 5.369 30 40 JKEB Cc1cccc(/N=C2\S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2cccc(C)c2)c1 8396107 UEMWUXCAVGVLOW-DUPRQXJUSA-N 485.008 8.025 30 40 JKEB Cc1ccccc1[C@@H]1C(/C=N/Nc2nc3ccccc3s2)=C(c2cccs2)Oc2ccccc21 8400108 WHXOZAICZNQWRH-WVOIHLJESA-N 479.630 7.700 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 8789594 XUDTWJGGQFHXCR-QATLPOCJSA-N 484.765 7.568 30 40 JKEB biogenic Cn1c(/C=C2/S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)nc2ccccc21 8869993 AIIGVPKQEMUYAP-ZDGMEELJSA-N 479.392 6.689 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccco2)nc1SCC(=O)c1cc2ccccc2oc1=O 8965461 QMAUDACBGYSPQW-UHFFFAOYSA-N 464.502 5.962 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(C)cc1 9183553 AMPPVFGROKAIER-ONOMSOESSA-N 481.552 6.214 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccccc4Cl)ccc3C2=O)c(OC)c1OC 9209571 VSEDPDFSLPIVKX-UUYOSTAYSA-N 452.890 5.561 30 40 JKEB COC(=O)c1ccc([C@@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 9600973 YJHPXUYTSYFHDK-QYBDOPJKSA-N 493.390 6.760 30 40 JKEB CCOc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc(OCC)c1OCC 10039397 ZRFNOBQMTSIIMC-CQSZACIVSA-N 487.647 5.067 30 40 JKEB O=C(O)c1ccc(N/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)cc1 13759625 HSZSFIHFYNHROH-LUJVFJMUSA-N 460.537 6.187 30 40 JKEB CC(C)(C)C1=CC(C2=C[C@@](Cl)(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)=C[C@](Cl)(C(C)(C)C)C1=O 15133931 IVDGXSYXVIWDAE-HNRBIFIRSA-N 479.532 7.997 30 40 JKEB CCOc1ccccc1NC(=O)c1c(/N=C/c2cccc(OC)c2OC)sc2c1CCC2 15945631 JPWBQSMQTLKFOO-CVKSISIWSA-N 450.560 5.656 30 40 JKEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1OCCOc1ccccc1 16249083 LZLSJCHVUXRTRU-RDRPBHBLSA-N 491.975 5.355 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ccccc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18198842 YTBYQELSLGICKG-AVRWGWEMSA-N 481.577 5.899 30 40 JKEB N#Cc1cc2c(N)c(C(=O)Nc3ccccc3SCc3ccc(Cl)cc3)sc2nc1N 20029334 NVWDGSCIEDPDKE-UHFFFAOYSA-N 465.991 5.530 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1 20230288 QEAXTOVJSUFXHC-VWLOTQADSA-N 464.606 5.129 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O 32114808 ACSITWWQFFJTJI-NSKAYECMSA-N 473.819 6.190 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)o3)c2C#N)C1 34890299 JOUIPCWYBZILDF-AWEZNQCLSA-N 487.050 6.205 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1ccc(C(=O)O)cc1 35669444 LSEIQLMICTVNJN-UHCYRAGWSA-N 452.919 5.922 30 40 JKEB N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 96346562 MAKRYRMXVIVMDF-UIOOFZCWSA-N 460.581 5.729 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)N=C2S1 100656369 RNBLHNGMCCTUFB-OCTOJFLBSA-N 464.547 5.624 30 40 JKEB C[C@@H](NC(=S)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102132984 TVOZFBDEHPHIFI-YXMPFFBPSA-N 474.511 6.680 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3C)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 102147938 WIAAENJHQOVKDJ-CNPBBGJZSA-N 498.117 7.654 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@H]3c3ccccc3)sc2c1 102705002 DGOJHERNZXYZHZ-ZHHPLPSFSA-N 470.550 5.494 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102856844 WXZDJZQHYBJAPZ-HOGKFDNTSA-N 474.513 5.460 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 102864742 CQQVYMGMNGEKCO-JBCNATCCSA-N 495.373 5.669 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C(=O)N=C2S1 103605674 LQMGIWVAZLTOEV-VFUAYVBFSA-N 464.551 5.365 30 40 JKEB CC(C)[C@@H]1NC(=O)O[C@@H]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 106775405 KIONFYCZIQVYKJ-RQJHMYQMSA-N 475.245 5.638 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCC(=O)O)[C@]1(C)CC3=O 263599824 JIKRXLHICUVFAL-ANXIORAGSA-N 486.649 5.526 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1cccc(F)c1 408527259 BPMZSVIFQOSGAT-XKZIYDEJSA-N 482.964 6.267 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc23)c1 408592577 MRMUCZNYDQZJMT-CVKSISIWSA-N 457.442 5.786 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1cccc(Cl)c1 408790454 WJOCCIVZPUZCAD-ADQWEYKISA-N 465.962 5.680 30 40 JKEB C=CCOc1ccc(Br)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2 408817976 XHYULPOLYKYTPN-SANMLTNESA-N 460.371 6.841 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1\SC(=Nc2cc(Cl)ccc2OC)NC1=O 408863048 OOYODZXQBRTOGF-HMAPJEAMSA-N 452.963 6.182 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCc1cccc2ccccc12 408884524 ZQJGSRPYOIJOGS-ONUIUJJFSA-N 466.562 6.319 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(OCc2ccccc2)cc1 408967593 VZXBRHBCQOSZNN-WPWMEQJKSA-N 497.595 6.704 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2F)C1=O 409000522 YNBHLFAYYFRUHJ-KQWNVCNZSA-N 475.541 5.948 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1c(Oc2nc(Cl)ncc2F)ccc2ccccc12 409063047 GCHUDKSNDJVDOI-NDENLUEZSA-N 476.920 6.106 30 40 JKEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OC)c1OC 409067367 CQUUBIITPXBUIO-UHFFFAOYSA-N 468.509 5.016 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OCC 409084929 YLQAFDPRLAVSEC-GEZLPURSSA-N 472.610 6.157 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O 409122991 DBQDNSSUARYXFI-GRSHGNNSSA-N 483.387 5.782 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCc1ccccc1Cl 409217000 QNLKJPWLLKPFBL-VULFUBBASA-N 474.782 6.839 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409233919 UQEPNVFTQPVFSY-JEJOEQLISA-N 488.609 6.215 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OC 409277631 BLAOLEUQTRRUPI-UHFFFAOYSA-N 459.889 5.363 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)ccc1OC 409279366 HJYRDBRBZVZTNJ-UHFFFAOYSA-N 499.611 6.184 30 40 JKEB Cc1ccc(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)cc1[N+](=O)[O-] 409301549 BKIHHOUREFZZSB-UHFFFAOYSA-N 456.502 5.803 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(C)c3ccccc23)cc1C(C)C 409305672 OGKXKYYUHUEKRE-UHFFFAOYSA-N 464.569 5.878 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Cl)c1 409323247 ZZIRUYXTPPEKTO-UHFFFAOYSA-N 462.775 5.434 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1C 409323713 PHWIVCOCGBVFJF-UHFFFAOYSA-N 481.438 5.683 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4c(C)cc(C)cc4C)c(OC)c3)C2=O)s1 409336400 OCAQZIQMHBPHIP-QMUPLTOVSA-N 493.654 6.031 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409340927 CHISCTGVFPPDDE-PXLXIMEGSA-N 486.058 6.433 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531117310 JXVDRHHOMIYNGD-NTFVMDSBSA-N 490.401 6.057 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531382919 SOIDVRYNLJCGJH-OGLMXYFKSA-N 459.933 5.563 30 40 JKEB C=C[C@H](CCCCCCC)[C@@H]1C(O)=C(C(=O)[C@@H]2[C@H](C)[C@H](O)C=C3CCC[C@@H](C)[C@H]32)C(=O)N1O 1772591080 DVZSMECGIBRTNT-FGCWZQSZSA-N 459.627 5.120 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(F)cc2)[C@H](CCCC)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037875365 PWTPQKXWVGGRTD-DHMIZTNRSA-N 489.027 7.556 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C 2049238385 OGQSCKVJUCZPJK-UQURISTFSA-N 490.772 9.256 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 781106 XXZNPQMFIQVQRH-SONOPUAISA-N 486.568 5.788 30 40 JKEB CCC(NC(=O)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 2303190 ORDTUGHDPYVOJH-UHFFFAOYSA-N 466.353 5.544 30 40 JKEB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2448056 LDJBAJRMOMDJCP-KBVAKVRCSA-N 482.975 5.065 30 40 JKEB C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc4c(s3)CCCC4)nc21 2745921 OKNRZYLOUDEUGZ-KRWDZBQOSA-N 464.620 5.010 30 40 JKEB CCCCCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(Cl)cc1 3352598 PMJIYHWBJZVDLX-UHFFFAOYSA-N 488.082 6.460 30 40 JKEB O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc(Cl)c1Cl)Nc1ccccc1N2 4065567 KBIXISSHRPKECD-SGANQWHYSA-N 469.799 7.626 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(N(C)C)cc2)CC[C@@H](C)C3)c1OC 4108816 BHNZDKHEZHSSFV-TXMABLNQSA-N 477.630 5.959 30 40 JKEB CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OC 8694760 RYWBKIAHWYGINP-YZSQISJMSA-N 455.522 5.212 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccc(Br)c2)no1 8827777 HCGAVPSFKRXFFM-HXUWFJFHSA-N 479.286 5.275 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)cc1OC 9034221 LDWLVJPNYKDZGZ-LGJNPRDNSA-N 453.329 6.067 30 40 JKEB Clc1ccc(Cn2cc(/C=N/NCc3c(Cl)cccc3Cl)c3ccccc32)cc1Cl 9196054 AQNHWUBJKGZNOR-IPBVOBEMSA-N 477.222 7.427 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1OCC 9296016 XTAROJVOENQQDH-QRPQPOARSA-N 466.559 5.061 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1cn(Cc2c(Cl)cccc2Cl)c2ccccc12 9310472 NMQWMPIMBIWTIR-YDZHTSKRSA-N 478.404 6.888 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(F)cc3)sc2c1 9333758 LEXXHTNOLZXXCX-JOCHJYFZSA-N 458.514 5.835 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9333909 LJJMHLVGADSUOI-HXUWFJFHSA-N 484.961 5.213 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 9380046 LCAQJJDDMYJEKF-OAQYLSRUSA-N 487.861 6.150 30 40 JKEB CCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 9424398 GDRXNQNKFYBKME-MQBMHJJESA-N 460.397 5.092 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(I)cc1 12559921 GXNHITBHUGJOLG-KIBLKLHPSA-N 484.263 5.559 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2OC)ccc1Cl 13101384 GMROUCXXQIPESR-UHFFFAOYSA-N 491.396 5.636 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14126781 LXBWQZHWNDECST-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 14134237 GJNFKDSDRVSJEH-UHFFFAOYSA-N 481.578 5.114 30 40 JKEB CCc1ccccc1NC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@@H](C(C)(C)C)C2 15946497 GKBUUUZEYPYQEC-IIELIFRRSA-N 489.641 7.373 30 40 JKEB O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 16451099 ZUFJOXABNUXPKC-UINIZAEWSA-N 467.506 6.663 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CSc1ncccn1)[C@H]2c1cccs1 18244467 JPQSEAIAMVIHQK-QHCPKHFHSA-N 476.627 5.473 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccccc1Cl 59193833 NWQOODLLVNHKRO-LQKURTRISA-N 478.017 7.196 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccc(C)cc1 59193861 JKKWFLDQAMDQDZ-JVWAILMASA-N 457.555 6.101 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(F)cc2)c1 102730799 CZWHFAMIQGRDNY-BUANBSPESA-N 488.540 5.687 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102874178 NHSIRSOFLQRSRK-JBCNATCCSA-N 460.511 5.223 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 102894145 BPMZMMXQIQELNJ-NHFXJNLRSA-N 452.279 5.215 30 40 JKEB CCOc1ccc(N2C(=O)/C(=C/Nc3sc4c(c3C#N)CCCCC4)c3ccccc3C2=O)cc1 103004151 YBPHDCIMNBJEIB-JJIBRWJFSA-N 483.593 5.927 30 40 JKEB FC(F)(F)c1ccc(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1 107896735 LNVTZYAYJGMFLR-UHFFFAOYSA-N 454.502 6.789 30 40 JKEB C=CCc1cc(/C=C2\C=C(c3ccc(OC)cc3)OC2=O)cc(OC)c1OCc1ccccc1 408742052 MQEWZMBEVAARFI-LFVJCYFKSA-N 454.522 5.993 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1I 408763593 PWJBOTUMMNGZDP-UYRXBGFRSA-N 490.366 5.310 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C 408784426 RABJGHMFYHYCEI-UUYOSTAYSA-N 459.287 5.666 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)Cc1ccc(/C=N/c2ccc(Cl)cc2)o1 408819375 QKULGUPQJSPNIO-LQKURTRISA-N 499.419 6.728 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OC(=O)c1ccccc1 408879600 FLHWPQJUYYWWMV-JCMHNJIXSA-N 478.957 5.850 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 408891952 WGGSCBAWSYKJGZ-ZMOGYAJESA-N 454.414 5.066 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)cc1C 408933346 AUCNMKKGAAERQV-JJFYIABZSA-N 479.989 5.954 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1sc2c(c1C#N)CCCC2 409001218 VNCFOEZXXUHARU-MSXFZWOLSA-N 464.507 5.169 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 409040428 ICUNNIAKSQDWSX-FLUNURKVSA-N 463.180 6.286 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(N(C)C)cc1 409085241 NXYVFVTZNZFNMU-TVFHRURHSA-N 458.675 6.995 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409087655 JHZVZKAUAWLWDX-PXLXIMEGSA-N 497.638 5.377 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)c(C)c1 409089552 OAGQLCWNMPONDE-KKMKTNMSSA-N 474.439 5.562 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409198885 AAXRRUDCVTXWHW-YQMVTHACSA-N 496.648 6.621 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(F)c1 409203354 XKTFXJQXLNUZDI-UVHMKAGCSA-N 476.773 7.278 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3Cl)c2C)S/C1=N/c1ccc(F)cc1 409248324 PORDYBJKCPLUQV-XVUPJRCWSA-N 453.970 6.511 30 40 JKEB Cc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)O 409277845 BFKYOWSLNLBNTE-UHFFFAOYSA-N 476.492 5.040 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)CC)c2ccccc12 409286690 ZKCFPHLTDVWCOT-HNNXBMFYSA-N 465.395 5.838 30 40 JKEB CC(C)OC(=O)COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409307244 RUDYMYBDMCZPHV-UHFFFAOYSA-N 481.508 5.022 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409362594 RRMFDZXQDJBZLE-UHFFFAOYSA-N 496.658 5.194 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N/c3ccc(Oc4cccc(Cl)c4)cc3)c2)cc1C 409386292 MJTMDPWRQOVPNU-FDAWAROLSA-N 484.983 7.517 30 40 JKEB O=C(c1ccc(COc2cc(F)ccc2F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575242669 FBMZWLKLVWQNBY-UHFFFAOYSA-N 466.246 6.195 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)CC)c1 1531226794 CGGIXTJVTPUORS-JZCUADNKSA-N 456.384 5.561 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCc2ccc(F)cc2)cc1 1531283269 RSQIHVKQXZDJBH-RWPZCVJISA-N 494.364 5.712 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccn2)c1C 1531329122 DLXZZCCNQJUKAM-FYDYWCEBSA-N 478.394 5.357 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c([N+](=O)[O-])c1 1897017 OSFGSHMIBSLJSS-UHFFFAOYSA-N 490.951 5.816 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl 2094044 MMGNJKSYHLATTL-UHFFFAOYSA-N 490.858 8.274 30 40 JKEB OC(/C=C/c1ccccc1)=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(Cl)cc2)N1 2247951 JMKVPHHSEYVGAO-LMAJSVEBSA-N 488.378 6.291 30 40 JKEB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1/N=C\c1c(O)ccc2oc3c(c12)CCCC3 2287229 ZTWMMNISFPNCHJ-NUJZUDFISA-N 473.594 7.290 30 40 JKEB Cc1cc(C)cc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c1 2623916 GHEGPSQFZZMGIX-UHFFFAOYSA-N 486.572 5.181 30 40 JKEB Cc1ccc(C)c(NC(=S)N/N=C/c2sc(N3CCCCC3)nc2-c2cccs2)c1 2658312 MVLPYUSEYYGOEA-OEAKJJBVSA-N 455.678 5.799 30 40 JKEB Cc1ccc(C(=O)O/N=C/c2c(C(F)(F)F)nn(C)c2Sc2ccc(Cl)cc2)cc1 3052441 SMERRBPSVMFUJP-OPEKNORGSA-N 453.873 5.743 30 40 JKEB Clc1ccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc45)ccc3o2)cc1Cl 3113763 URDQEZOLAVJHGD-WCMJOSRZSA-N 467.355 8.859 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1 3169733 WUKMIFAXCLGLLM-VULFUBBASA-N 490.300 6.709 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)Nc2ccccc2C(F)(F)F)cc1 3302964 YUAGDBIMXOPZCL-WKULSOCRSA-N 495.530 5.887 30 40 JKEB FC(F)(F)c1cnc(NNC(=S)Nc2ccccc2SC(F)(F)C(F)(F)F)c(Cl)c1 3771036 ZCIWXDFKSGXYLQ-UHFFFAOYSA-N 496.836 6.315 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc4ccccc34)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089342 PJZNKJREYIZPQA-GROPNIIDSA-N 493.657 7.057 30 40 JKEB CN1/C(=C\C=N\N=C(\O)c2ccccc2NS(=O)(=O)c2cccs2)C(C)(C)c2ccccc21 6146346 JNFJCQDGQMLXFU-JPCQLYNOSA-N 480.615 5.151 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2C#N)cc1 6245172 ITMCIHIPPDJTCS-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 6246137 JAFYOZOUBRWVSI-FQEVSTJZSA-N 498.051 7.677 30 40 JKEB O=c1c(/C=N/Cc2cccc(C(F)(F)F)c2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 8450402 VKGDEASETKAAFZ-WKULSOCRSA-N 478.499 6.080 30 40 JKEB C=CCc1ccc(OCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c(OC)c1 8754715 FNCIVXAIEUZEDM-DEOSSOPVSA-N 481.596 5.369 30 40 JKEB O=[N+]([O-])c1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 8781728 KYNLDMIOJBNKHP-TUUYGLIOSA-N 475.759 7.280 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 8915235 XSDOVFMZNCMDRJ-DEOSSOPVSA-N 457.482 5.013 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(Br)cc3s2)[C@@H]1c1ccccc1)c1ccccc1 9243542 ULAFKZYXTVJCFY-HXUWFJFHSA-N 491.366 5.842 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1F 9332138 VTEVKPLKNQIQAR-JPQMRUPTSA-N 496.626 7.615 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)SC1=S 9434541 LWJKAOGRAMBIJD-XDHOZWIPSA-N 490.444 5.732 30 40 JKEB C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1csc(C)c1-c1ccccc1 13330589 ABSHFCZAVVNZEI-UHFFFAOYSA-N 495.073 6.230 30 40 JKEB Cc1noc2c1[C@@H](c1cccc(Br)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 13551745 KYHPNKZXQOFJLB-QVKFZJNVSA-N 451.320 5.409 30 40 JKEB CCCCCOc1ccc(/C(CCCC/C(=N\O)c2ccc(OCCCCC)cc2)=N/O)cc1 13764735 PBPLCALUYRYQNP-QAVVBOBSSA-N 468.638 7.442 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 13880416 WZHZCBATQGWVQQ-WQRHYEAKSA-N 454.309 5.926 30 40 JKEB COc1ccc(Br)c2c1-c1nc(/N=C/c3c(OC)ccc4ccccc34)sc1C2 15225256 OEHBQCYQEMZNQO-BRJLIKDPSA-N 465.372 6.398 30 40 JKEB CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@H](C(C)(C)C)C3)cc1 15946138 GTXFCQFEGMVICU-WMMCOQJOSA-N 495.088 7.954 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Cl)c1Cl 18195394 ZTOUITBSUSLXAS-SFHVURJKSA-N 454.357 5.673 30 40 JKEB Cc1ccc(-c2nc(N/N=C\c3ccc(C(C)(C)C)cc3)sc2NC(=O)c2ccc(F)cc2)cc1 31829209 FFXVYBRISJQWCL-LQNQUEJISA-N 486.616 7.253 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)cc1 33880396 JGXIBHUYNQONRZ-MXAYSNPKSA-N 498.333 5.234 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)c1O 38180024 WZBNSUXWPWLWBV-WJGWSCHNSA-N 459.502 6.771 30 40 JKEB C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1 70698665 WXCCRMLNFFAMJC-NTEIRYTMSA-N 468.766 9.194 30 40 JKEB biogenic CCc1ccc(C(=O)N2CCN(c3c(Cl)ccc4sc(NN=C(C)C)nc34)CC2)cc1 72230154 SZCXYBOBTJIQLR-UHFFFAOYSA-N 456.015 5.282 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 76932147 QGJZLNKBHJESQX-ZEXQESQXSA-N 456.711 7.090 30 40 JKEB in-vitro FC(F)(F)c1cccc(/C=N/c2cccc3c(/N=C/c4cccc(C(F)(F)F)c4)cccc23)c1 97960682 JDAAJAQCVOLJDX-KXJQYHRCSA-N 470.416 8.379 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 100143514 HYQWWOMSZWRSOF-NUECVAKSSA-N 487.581 5.024 30 40 JKEB O=C1/C(=N/c2ccc3ccccc3c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 100732771 NSCRNYQMQFIWSZ-OWWNRXNESA-N 460.581 5.083 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)[C@@H](C)CC)C2=O)cc1 101014823 TVGBEGBNYIJFAJ-CWQRQWGPSA-N 463.665 6.126 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1 102929262 WTWMODYDTVZXMW-CZNAVJSXSA-N 487.552 5.254 30 40 JKEB CCCCCCCCCCCc1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N 103115237 QGHXRQZWALFGEH-UHFFFAOYSA-N 483.081 7.109 30 40 JKEB C[C@@H]1C/C(=C/c2cc(OC(F)F)ccc2Cl)C(=O)/C(=C/c2cc(OC(F)F)ccc2Cl)C1 245237717 SOAWGMXENPTQSW-FXUPPKSJSA-N 489.292 7.662 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408539909 KLIGZCSRRRGFIT-NCELDCMTSA-N 466.647 7.025 30 40 JKEB N#Cc1c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 408583365 UAYRPDFNRWKAPL-UHFFFAOYSA-N 480.543 5.385 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccccc1 408591172 IUNVTYZZWGAADL-ZMOGYAJESA-N 471.307 5.496 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)c1 408623696 SOSGOWFHCYPNCE-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB N#CCOc1ccc2ccccc2c1/C=C(\Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408632960 IBPXTWMNKCFCFU-MOSHPQCFSA-N 462.918 5.398 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)c2C)cc1 408738710 MXSXOQIUTDXBSM-UUYOSTAYSA-N 451.979 5.956 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F 408760463 YZARYKKDNVAHOH-ONUIUJJFSA-N 472.585 6.587 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3cc(C(=O)O)ccc3Cl)c2C)ccc1I 408771771 CPHUQZJTYXAYSU-BHGWPJFGSA-N 492.744 6.109 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408930824 CNXDRTQNMIAQTB-OGLMXYFKSA-N 476.374 5.487 30 40 JKEB Clc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc2ccccc12 408932431 XAHIQALUYBPOCP-FDAWAROLSA-N 491.418 7.313 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2c(O)ccc3ccccc23)sc2c1CCCCCC2 408969381 MXLUMSYJAAUQAG-RDRPBHBLSA-N 454.595 7.269 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1 408992229 QWCSTPOHTGDEKI-MWLSYYOVSA-N 490.625 6.707 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)c2ccccc12 409012927 JGQYFGQSQDDBRQ-BIZUNTBRSA-N 496.676 8.189 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409065393 LJJZPJOELYLSAB-HYARGMPZSA-N 465.958 6.303 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OCC 409066275 BJWIJKGJFOWLDM-GZTJUZNOSA-N 489.355 5.186 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccccc1 409083010 KJAQDFGFJIUGBE-RMLITALJSA-N 472.654 7.499 30 40 JKEB O=C1CN(Cc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)N1/N=C/c1ccc(Cl)cc1Cl 409185543 MHDRDGVSEHHAEF-RQDDCGEVSA-N 493.221 6.677 30 40 JKEB Cc1ccc(/N=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1Cl 409199481 DQVQWEPOGOXXQN-JFLMPSFJSA-N 470.377 6.973 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl 409265521 SZFGOQVOAHQNHB-UHFFFAOYSA-N 490.987 5.367 30 40 JKEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409275363 IVLMNIRYBXPMLY-UHFFFAOYSA-N 492.501 5.595 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(=O)O)cc2)cc1C(C)C 409287203 STFVEIMXDWCPDT-UHFFFAOYSA-N 499.567 5.240 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409315967 WRFTYPZGYYIKCW-UHFFFAOYSA-N 489.757 5.651 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(C#N)c2-c2ccc(C)cc2)cc1 409340743 APBJLTKDLWNBJU-KCSSXMTESA-N 487.515 8.021 30 40 JKEB COc1ccc2c(c1)c(CN1CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC1)cn2C(C)C 585295165 NXOFHFSHRFVQKU-UHFFFAOYSA-N 486.645 6.077 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCc1cccc(F)c1 1531242773 WHXGSWKZPOKCEU-RWPZCVJISA-N 494.364 5.712 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C)c(C)c1 1531283191 JBDAJPHUDLRDRG-CVKSISIWSA-N 463.379 5.401 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccccc2)c(Cl)c1 1531383586 MTKBVFKKUIPHCX-UXHLAJHPSA-N 465.940 6.178 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C 2111100 LEODYCWENZMRRE-AREMUKBSSA-N 497.994 6.206 30 40 JKEB CCOC(=O)c1sc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)c(C#N)c1C 2411480 VUOAXNMBOZJPFJ-UHFFFAOYSA-N 458.495 5.131 30 40 JKEB Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1 2751583 WDKNDKPUTGNSEI-LJQANCHMSA-N 479.649 7.547 30 40 JKEB CCOC(=O)c1sc(/N=C/c2cc(Cl)cc(Br)c2O)c(C(=O)OCC)c1C 4150636 ISODXGQTHIAPMS-ODCIPOBUSA-N 474.760 5.282 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(Cl)s3)c2C#N)cc1 6157140 MFNPOVSPNUMMQF-UHFFFAOYSA-N 477.010 6.986 30 40 JKEB CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl 8424636 FFUQHSUKNUAISX-UHFFFAOYSA-N 491.101 6.138 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)s2)cc(OC)c1OC 8430571 RIIMHZMWODZTGR-YHAMSUFESA-N 476.598 6.062 30 40 JKEB O=C(/C=C/c1cn(C[C@@H](O)CN2CCCCCC2)c2ccccc12)c1ccc(Br)cc1 8430828 QZQFSLDSRMMLOQ-UDFXALJUSA-N 481.434 5.537 30 40 JKEB aggregator COc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12 8771298 LGKHZLUMMOGZGR-BGVLTHFVSA-N 498.608 5.380 30 40 JKEB COc1ccc(/C=N/N=C2/S[C@@H](Cc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2)cc1 9216733 JOQUXSFPQOCTSG-BNEICHJSSA-N 463.990 5.425 30 40 JKEB N#CCCc1c(-c2ccccc2)n(CC(=O)c2ccc(Cl)cc2)c2nc3ccccc3n2c1=O 9262103 HLLLPZAONCBMOR-UHFFFAOYSA-N 466.928 5.309 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(C(C)(C)C)cc1 9498756 DZPWFNUNMJDHGW-UHFFFAOYSA-N 485.451 5.922 30 40 JKEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccccc1 12413081 ZBYDCQLRHRMWPK-LZJCXSABSA-N 489.568 5.598 30 40 JKEB Cc1cccc(COc2ccccc2C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c1 12526938 CNTNNNAZNKBCHA-UHFFFAOYSA-N 452.510 5.482 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2cc(C(=O)O)ccc2Cl)cc1OC 12578596 PYNCSPULLRICOU-MZJWZYIUSA-N 476.920 5.354 30 40 JKEB CC(=O)Nc1cccc(/C(C)=N/n2c(-c3cccc([N+](=O)[O-])c3)cs/c2=N\c2c(C)cccc2C)c1 12649934 KBWZHEABUFAHTG-XTPKEVOOSA-N 499.596 6.205 30 40 JKEB C[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 12895447 DFVKFVZFSRRPAY-LBPRGKRZSA-N 458.996 5.711 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)nnc1-c1ccco1 14059989 DSGMNDDRCKGLMW-OAHLLOKOSA-N 483.663 5.763 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 14118016 FHGVICJMMWKUEE-UHFFFAOYSA-N 460.962 5.183 30 40 JKEB CC(/C=C\C(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=C\c1ccccc1 17210598 FGKMUICUBCAKMJ-PCRAQWQMSA-N 487.628 7.814 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nc(O)c1[C@@H]2c1cccc(O)c1 17242419 FEYJTXMGRYBMDM-HXUWFJFHSA-N 494.016 6.034 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccs1 18250739 LYWQNZVLCGBJLO-PBBNMVCDSA-N 470.638 7.229 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC 18276360 CWADJXVPFHSVNS-XRHLQHRESA-N 456.542 5.692 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 20172015 ZNBWFQGHKVVQTH-QHCPKHFHSA-N 452.570 5.043 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 20192968 CFNSGSSRGQAQKN-AREMUKBSSA-N 494.632 5.184 30 40 JKEB COc1ccc([C@@H](NOC(=O)c2ccccc2C)c2nccc3cc(OC)c(OC)cc23)cc1OC 20418435 AOVQNKOOKZDAGL-AREMUKBSSA-N 488.540 5.029 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccc(Br)cc1 20840412 XDSWDDFYGKGHIZ-UHFFFAOYSA-N 483.778 5.646 30 40 JKEB CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(CC)cc2)s1 27022144 URFFAONQQJLCFI-FQEVSTJZSA-N 479.627 5.694 30 40 JKEB CO/N=C1\C[C@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(OC(F)(F)F)cc1 33601583 LUVGGLXPGYLWAX-AWMWEOJESA-N 470.535 7.273 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1OC 33759607 WFDSFQRTLHJRIA-AGPWXHRDSA-N 486.637 7.300 30 40 JKEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CC2(C/C1=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc12 40146065 XELLPLMALMNJRZ-AYKLPDECSA-N 481.464 5.223 30 40 JKEB CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 44859107 MGZTZLYUPIDHGV-QHCPKHFHSA-N 458.587 5.515 30 40 JKEB C(=N/c1ccc(Oc2ccc(/N=C/c3c[nH]c4ccccc34)cc2)cc1)\c1cc2ccccc2[nH]1 68602868 XOKZHXBNHWDEEQ-DHGXDVEKSA-N 454.533 7.943 30 40 JKEB CCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCCC1)CN1CCCC1=O 97951065 QEWCYARYROQEEY-AREMUKBSSA-N 464.735 6.488 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1 97971148 NOJDEBZNDMSVGA-HEHNFIMWSA-N 469.632 5.367 30 40 JKEB O=C(Nc1cccc(Cl)c1Cl)/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F 100405145 QDCFIJRFZBKUHE-QDTIIGTASA-N 472.172 5.550 30 40 JKEB CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1OC 100899009 KVDCPIFJNZJSNJ-NKFKGCMQSA-N 463.603 5.114 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102495060 JXTPMKKUQLFATP-NHFXJNLRSA-N 484.961 5.057 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccccc3OC)sc2c1 102705301 JTVZVJGJTXLVRS-JBCNATCCSA-N 460.511 5.087 30 40 JKEB CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC 103650584 HTTHIONWWJTHAG-UHFFFAOYSA-N 488.753 9.452 30 40 JKEB C#C[C@]1(OC(=O)c2ccccc2)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118925317 MCXKVILHTHXERY-JAEIIMLZSA-N 460.614 6.110 30 40 JKEB CCCCCCCCCCCCCCCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1 137959274 HASOOAIIAGBSJM-UHFFFAOYSA-N 473.705 9.066 30 40 JKEB C/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 144200115 QPPMZWQUDCDFTM-IHWYPQMZSA-N 460.127 6.572 30 40 JKEB C[C@]12C/C(=C/c3ccc(Br)cc3)C(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 245226324 QMMSIRATOMZWML-TWGDUPHSSA-N 457.452 6.415 30 40 JKEB O=C(COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408555426 XHWQZUAJKARGCC-CIAFOILYSA-N 498.391 5.903 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408593618 QQFOBCASLOWDSZ-KVSWJAHQSA-N 475.759 6.657 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1OCC 408729669 HSEOCTARUQNSBR-TURZUDJPSA-N 476.598 5.148 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 408738743 NLKDBWGIKROGFB-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB O=C1NC(=Nc2cccc([N+](=O)[O-])c2)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408824120 PNKUKGBEIXQPGG-MTJSOVHGSA-N 465.918 5.719 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2Cl)cc1 408841344 GKIPRHLZSHDGOT-VWLOTQADSA-N 485.967 6.051 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1[N+](=O)[O-] 408880541 JPGLDLWGIBNCJC-CWVPHJIKSA-N 451.548 5.786 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1OC 408905854 FSVHKBIDIFOBEC-WEOUEGTISA-N 458.583 5.941 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc1OCC 408909696 DQEDIGQALOGELL-YCJCGMCGSA-N 452.620 6.443 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(N4CCCCC4)o3)S/C2=N/c2ccccc2)cc1 408917203 OUBLZDLKNYEMMM-SSIFRNHTSA-N 487.581 5.772 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4c(C)cc(C)cc4C)c3C)S2)cc1 408950541 GFMNKEOOKCHCMD-BUVRLJJBSA-N 459.615 6.310 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)ccc1OCC#N 408969590 QLLDMCRRYBIAMT-NDZAJKAJSA-N 487.625 6.711 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409032198 LNSSUAINMNLDCL-PZOKPFNQSA-N 463.180 6.286 30 40 JKEB CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cl 409045535 ZAHMFPBJDXZSMF-UHFFFAOYSA-N 463.401 6.792 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409070946 PNACZFHIDYCARC-AABVJFSESA-N 492.589 7.422 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCC(C)C)c(OCC)c2)S/C1=N/c1ccc(Cl)cc1 409083324 NZVBKHSSVJGILR-GOESLVMASA-N 473.038 6.788 30 40 JKEB CCOc1c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cccc1OC 409083880 WGRDALFDQQKWDR-CJYMLFQTSA-N 490.669 7.309 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(Cc3ccc(Br)cc3)c3c(CC)cccc23)C1=O 409148938 UTSSLBYYYPCFMU-BKUYFWCQSA-N 479.399 5.684 30 40 JKEB Clc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc2ccccc12 409209371 GJHWSYJKDJPPGW-HNSNBQBZSA-N 498.409 9.269 30 40 JKEB Cc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)cc1 409209498 BYTSRHNNNASJTA-RPPGKUMJSA-N 479.252 7.227 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 409215611 CHLHZMIJRRDWJA-OPEKNORGSA-N 489.207 7.127 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F 409313470 BSUAMPVQTJDQLQ-MRXNPFEDSA-N 485.401 5.684 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409360011 NXROMBSSXZLYDX-XMMPIXPASA-N 491.661 5.247 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)SC2=Nc2ccccc2)cc1 409383251 VIIYSJXTTXYLTA-YMTQWUKOSA-N 485.565 5.410 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(C)c1C 1531281921 ADXMPASKPLMGQA-ZXSUQFSISA-N 481.438 5.772 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382703 HQRRAFRBDFUCFZ-TXMABLNQSA-N 461.949 5.785 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C)cc2)cc1 1411021 AAEUVVQFSKNLLW-MHZLTWQESA-N 480.564 5.696 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br 2082833 OYTJFAQKLXTVIE-JOCHJYFZSA-N 492.410 5.168 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 2704073 HRGYJYPLHGQFSJ-AREMUKBSSA-N 481.504 5.140 30 40 JKEB N#CCCN(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)c1cccc(C(F)(F)F)c1 3256717 JFHDRTQWJPPDDN-UHFFFAOYSA-N 498.555 6.416 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3cccs3)c2C#N)sc2c1CCCC2 8451108 OWADIFASCPQTAU-UHFFFAOYSA-N 497.667 5.838 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C 8816978 BCAMHFMAOLQKDP-NRFANRHFSA-N 481.017 6.494 30 40 JKEB COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C(=O)N/C=N/OCc1ccc(C)cc1 8855395 OGSITUOARXVYPC-UHFFFAOYSA-N 459.424 5.100 30 40 JKEB Clc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(NC3CCCCC3)n2)c(Cl)c1 8872800 QRTXYSZHUPGJGE-AFUMVMLFSA-N 456.381 6.113 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9020007 IEDKNEHEJRHTTK-XMMPIXPASA-N 468.578 6.511 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc(Cl)cc1 9195406 VECCFZSRWJVBPQ-UVHMKAGCSA-N 463.792 6.748 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 9272124 DYKFSOVWJZHDGC-QNLPTKCRSA-N 494.635 7.176 30 40 JKEB Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)cc2)S1 9311699 YMUXCBGFFPYADZ-LPYMAVHISA-N 478.957 5.817 30 40 JKEB CCOc1ccccc1/C=C1\Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O 9420510 CBQKKBHLRHALRC-USHMODERSA-N 477.516 7.039 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)n(-c2cccc(F)c2)c1C 9469121 NMVCCAPWVXMBGA-UHFFFAOYSA-N 492.605 5.491 30 40 JKEB CCc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nnc2-c2ccncc2)cc1 9508325 WEGXKGHAAKQHDT-UHFFFAOYSA-N 474.977 5.148 30 40 JKEB CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 9846428 KSLASORQHHUSJX-ZMRQUTOFSA-N 468.381 5.893 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OCc1ccccc1 9968639 RQGYLJXDHNPZEM-YJIIWGRFSA-N 468.553 5.497 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1N/N=C1/SC(=N)N=C1c1ccccc1 13134690 LWRSINMTWYSUEK-AMSVVNAJSA-N 484.006 5.345 30 40 JKEB COc1ccccc1/C=C/C(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1 13510529 UNYZJXADZYUKFY-KNTRCKAVSA-N 450.534 6.749 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 13879656 YMPRXXFHRKTIGT-UHFFFAOYSA-N 491.642 5.514 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)c([N+](=O)[O-])c1 14408836 JUVDSMJENOXPDM-VULFUBBASA-N 476.876 6.335 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C\c3cccs3)sc3c2CCCCC3)cc1 15945874 PBRYJEMUBNHBGE-MYYYXRDXSA-N 452.601 6.258 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2c(Cl)cccc2Cl)cc1OC 18197086 RVHRDBLOVXIWLL-QKVFXAPYSA-N 486.355 5.398 30 40 JKEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 20132054 SWTQDCVMIXSKAB-XMMPIXPASA-N 460.574 5.260 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(OCc4ccccc4Cl)c3)S2)cc1 34988192 BWBAUDIRAPIHKD-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccccc4)c(C)s3)cc2OC)cc1 59193857 URUVSVFQSDDQIJ-JVWAILMASA-N 473.554 5.801 30 40 JKEB O=C1/C(=C/c2c3ccccc3cc3ccccc23)S/C(=N\c2ccccc2)N1c1ccccc1 59503513 YRUFBNKXZOFNNN-BBQFQXQASA-N 456.570 7.802 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 100302936 UOCUAURUGNTJOU-GUDARRGFSA-N 469.972 5.038 30 40 JKEB CCCCCCCCCC(=O)N(CCN(CC(=O)O)C(=O)CCCCCCCCC)CC(=O)O 100955035 MYRPVEJQRJBFTE-UHFFFAOYSA-N 484.678 5.094 30 40 JKEB CCCCCCCCCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N\Nc1ccccc1 101192691 MVQCCJAUGRCVKA-KKYHWDRJSA-N 468.641 8.219 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1O 101501881 RMNGJXCIEGDQLO-UWSVQNCHSA-N 462.615 6.616 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3cccs3)sc2c1 102734801 RUOLEQPRRUPQSO-NHFXJNLRSA-N 464.543 5.686 30 40 JKEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)c1 102875407 CIRPDDVQNWTLGT-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)cc1 408737133 KTMBGASAJZRRAR-AFUMVMLFSA-N 484.002 5.986 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3C)c2-c2ccccc2)cc1 408740482 KYHMNCZGJIIVEQ-PPFNPFNJSA-N 484.599 8.047 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4[N+](=O)[O-])cc3)S2)cc1 408763066 RBBUJXRNCNUISX-STZFKDTASA-N 459.483 5.014 30 40 JKEB Cc1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)c([N+](=O)[O-])c1 408791211 XFFCDFYDLKNXGT-WSDLNYQXSA-N 459.287 5.666 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C(=O)N2C(C)C)cc1 408911411 JKECGAAXGLXSAS-AUCMGLCLSA-N 460.353 5.678 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408936453 JVTVMNAYXKPNIQ-WTXGPGAFSA-N 466.625 7.760 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(CCCOC)C2=O)c1C 408960383 LHJMZZWHEPBOQO-ZSBARMHISA-N 487.669 6.605 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc4c(c3)OCO4)c2C(=O)Nc2ccc(Cl)cc2)C1 409078201 GZCBXGWDAGPLTO-UDRPCTDCSA-N 495.044 7.284 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S1 409085210 YNSRDLNDBSZTSH-ATVHPVEESA-N 479.476 5.313 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409088444 FLIWYAUIINFNJY-JOBSNELWSA-N 455.421 6.296 30 40 JKEB C=CCOc1c(I)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OCC 409111326 IARIFMIENQDQRD-AQTBWJFISA-N 489.353 5.552 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(C3CCCC3)c2C)C1=O 409127584 DIWMBRAPYKXHNK-JCMHNJIXSA-N 450.604 6.072 30 40 JKEB CC(C)CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)S/C1=N/c1ccccc1 409151726 IRIPPRRBTJWOGT-IDEODVPUSA-N 488.609 6.772 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Br)c1OC 409231568 JXKQIWDSXAYVMT-UQACLUTFSA-N 479.371 5.619 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)OC)o2)S/C1=N/c1ccc(F)cc1 409241006 MUFAXOURBMEJRL-DRMKFXMXSA-N 450.491 5.496 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCCC1 409307604 UFCIVALCIYPGAF-UHFFFAOYSA-N 469.427 6.088 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2C)o1 409321194 DXRFITKEVZFVNM-UHFFFAOYSA-N 494.345 5.260 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1 409323697 PEUDYSMQHRMQRH-UHFFFAOYSA-N 470.411 5.809 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1cc2ccccc2o1 409359104 MQKYRDQSTAIHSP-UHFFFAOYSA-N 487.610 6.040 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cc(C)ccn2)c1C 1531289467 LISKIWCYXUWZQR-WBBAFLOHSA-N 492.421 5.666 30 40 JKEB O=C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 1436274 HNGPIFGBMWGZOD-GOSISDBHSA-N 450.332 5.098 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 2186803 ZSISRUQSRFWPTJ-MUUNZHRXSA-N 464.521 7.318 30 40 JKEB Cc1ccc(C)c(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)c1 2756540 UYFCVWFBYUMVCH-QGZVFWFLSA-N 451.595 6.829 30 40 JKEB C=CCn1c(C)cc(-c2csc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)n2)c1C 3422023 KNNQLSQBSICTQB-NRFANRHFSA-N 490.654 5.456 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 6406749 XVIZQTHDEXETNL-HSZRJFAPSA-N 497.469 5.814 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)c1ccccc1 6446008 OGFSKEHJEYAQCI-UHFFFAOYSA-N 475.400 7.569 30 40 JKEB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 8442552 LNJAXPFFMNHUMP-TVNKHIRZSA-N 486.571 5.664 30 40 JKEB O=C1C2=C(NC(SCc3ccccc3Cl)=N[C@@H]2c2ccc3c(c2)OCO3)c2ccccc21 8781854 KEASSKNUTHIUTJ-JOCHJYFZSA-N 460.942 5.610 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 8837332 KSIPCGKLGHAQAK-LJQANCHMSA-N 466.515 5.288 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1 8996444 VTHVBDQQIGTYOL-HXUWFJFHSA-N 480.998 6.357 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9186453 DCLDJIAFRASCHS-VWLOTQADSA-N 498.604 6.403 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1 9264298 JSDBJYDKJDDPFX-CHJDUVSTSA-N 489.575 7.194 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)ccc1OCc1cccc2ccccc12 9299713 HEIIJZWWMMYKRA-DRSSFZSDSA-N 480.589 6.661 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1C 9350318 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451.610 5.110 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 102368565 KBBXLVCPZGZLMV-MRJHHRETSA-N 487.339 5.703 30 40 JKEB CN1/C(=C\C(=O)COC(=O)c2ccccc2/N=N/c2ccc(O)cc2)C(C)(C)c2ccccc21 102910967 QJLISSJFXLOQPR-PDSYLDJCSA-N 455.514 5.845 30 40 JKEB N#CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103591922 IKUDUBVVSFKAIJ-UHFFFAOYSA-N 485.162 5.629 30 40 JKEB C=CCN1C(=O)/C(=C2/C=Cc3cc(C)ccc3N2CC)S/C1=N\c1ccc(Cl)c(Cl)c1 103765190 YJFJCCDIBXNOPG-VCFAAQOESA-N 470.425 6.816 30 40 JKEB CCCCCCCN(CCCCCCC)C[C@@H](O)c1c(OC)c2ccccc2c2ccccc12 104191214 GLDBMNAKKOGDRW-GDLZYMKVSA-N 463.706 8.278 30 40 JKEB FC(F)(F)C(F)(F)OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 116614745 JFTQGIOLLLWQSI-REOHCLBHSA-N 470.050 5.786 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2C)c1 408588279 IUDQHQSSEXBSER-LKGWIEHISA-N 485.587 5.629 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1c(-c2ccco2)nc2ccc(Br)cn12 408721139 LCWCRURYNVLVDM-ZVBGSRNCSA-N 461.113 5.576 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc(Br)c1OC 408751853 CUUJBWMWDDGXGM-DHDCSXOGSA-N 498.196 5.120 30 40 JKEB Cc1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)c([N+](=O)[O-])c1 408782378 GLFSYIOTNYEWQB-FSJBWODESA-N 473.314 5.974 30 40 JKEB C=CCn1c(C)c(/C=N/c2sc3c(c2C(=O)Nc2cc(C)cc(C)c2)CCCC3)c2ccccc21 408808807 FQPDFOVFSSRMRO-FDAWAROLSA-N 481.665 7.696 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2Cl)cc1 408897174 WSRJUPILBLQBOV-BKUYFWCQSA-N 499.375 6.113 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccccc1Cl 408904697 NFPVMPRFZBFUPI-KOEQRZSOSA-N 486.999 6.852 30 40 JKEB C=CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(OCC=C)c1 408908449 DYYFSLLVMNWWHS-VUTHCHCSSA-N 472.610 6.759 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408910655 LDXGEKIEFJQJEV-UHFFFAOYSA-N 487.766 7.087 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(Cl)c1O 408938122 KLAYAOBTDJNTBF-PRZWFUNJSA-N 458.989 7.330 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1c(OCc2ccc(C(=O)O)cc2)ccc2ccccc12 408965343 KKLVOZGICKRTAP-MFKUBSTISA-N 498.535 6.148 30 40 JKEB Clc1ccc(Sc2ccc(/C=N/c3ccc(Oc4cccc(Cl)c4)cc3)cc2)cc1 409070928 PLRHQSOOGITMMT-OGLMXYFKSA-N 450.390 8.688 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc(Cl)c3Cl)c2C(=O)NCc2ccco2)C1 409078315 HXYYGXBKBAPXJG-CQNMTIKWSA-N 489.468 7.480 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1cc(Cl)ccc1Cl 409201974 PJBUNFDMHCTTEI-XRABMHPCSA-N 450.435 6.490 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409233079 JTAQZZZYXCELBP-XQNSMLJCSA-N 485.577 5.605 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S/C1=N/c1ccc(F)cc1 409237777 LUCQAZSIXIOOEU-SYSYQHCJSA-N 464.522 5.765 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C2=C1CCCC2=O 409269692 LRTOUNRQVALVMC-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OC(C)C 409290793 AYMFDESIUKHFCS-UHFFFAOYSA-N 453.498 5.488 30 40 JKEB CCc1ccccc1-n1c(C)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1C 409291396 XKTDXTQXDSSUMS-UHFFFAOYSA-N 491.433 6.135 30 40 JKEB CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409292841 ICTBRNBNPYVUDK-SFHVURJKSA-N 481.508 5.022 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3c(C)n(Cc4cccc(F)c4)c4ccccc34)C2=O)s1 409333041 BDESFTHRONXCGS-OZSIIKSNSA-N 476.602 5.969 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OCC 409362204 UDUJNPIYGZWEKV-LFVJCYFKSA-N 488.565 5.478 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1 409406995 ZERVIDQKAWSSBS-UHFFFAOYSA-N 475.504 5.253 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1434648 XFUZTVNXZJIDET-ZBLYBZFDSA-N 487.596 6.035 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc34)c2C#N)C1 2083599 SZNIFGKVCMBLDQ-SFHVURJKSA-N 499.705 7.998 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=C1\S/C(=N/c2ccc(Cl)c(C(=O)O)c2)N(C)C1=O 2167870 RAORWUUGLRJOBT-SEHWPMIYSA-N 471.749 5.587 30 40 JKEB CC1(C)CC(=O)C=C(Nc2cc(Cl)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 2582116 FBNVDIULEDNETB-UHFFFAOYSA-N 451.876 6.688 30 40 JKEB C=CCn1c(SCCOc2ccc(Br)cc2)nc2sc(CC)cc2c1=O 2621881 AUIOGCWIKMDVHE-UHFFFAOYSA-N 451.411 5.140 30 40 JKEB N#CCCN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc(F)cc1 2646836 NHFDDMYYUXYIDJ-UHFFFAOYSA-N 457.530 6.187 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2ccc(Cl)c(Cl)c2)c1O 3113569 XRJHEJMGRHNIQS-KPSZGOFPSA-N 453.945 5.983 30 40 JKEB Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)c1 3337228 LIIBGODHSSVEJU-JVWAILMASA-N 487.585 6.796 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 4397447 HSLLPSOCYMZCNM-HHHXNRCGSA-N 484.552 6.198 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)nnc1-c1ccncc1 8707621 ZWRCRUJHTXUTQZ-HSZRJFAPSA-N 471.586 5.315 30 40 JKEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 9215694 WKCWTMOOKVZZRF-SQVRLAAPSA-N 495.551 5.176 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1C1CCCCC1 9510329 IDTCYTVSRAOJHF-UHFFFAOYSA-N 486.597 5.018 30 40 JKEB CS/C(=N/S(=O)(=O)c1cccs1)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 12564317 AOSATAJZKQEGGY-UHFFFAOYSA-N 459.643 5.853 30 40 JKEB Cc1ccc(C(=O)O/N=C(\c2ccc(Br)cc2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 12954448 AOMRXCRQHNMSFF-MEGUJVMUSA-N 468.778 6.776 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)C[C@H](c4cccs4)C2)[C@@H]3c2ccc(Cl)cc2)cc1 18196219 ORADHSBJPVUNJN-NIYFSFCBSA-N 486.040 7.162 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1ccc(OC)c(OCc3ccccc3)c1)C1=C(CCCC1=O)N2 18197182 SVWNQPLCZFYTFR-NDEPHWFRSA-N 471.553 5.856 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 25181475 JAMWCFHNMWQTGJ-RUZDIDTESA-N 499.051 5.916 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@@]12CC1=C(O[C@@H]2c2ccccc2)[C@H](C2=CCCCC2)CCC1 35877758 CEWFKTJMXFUPQH-QZRIMVKQSA-N 450.622 8.136 30 40 JKEB COc1ccc(-c2nc(/N=C/c3cccc([N+](=O)[O-])c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 59463759 DBRNCICZSJDTEL-ZVHZXABRSA-N 460.471 6.053 30 40 JKEB CC(=O)Nc1cc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)ccc1C 59762502 ZBPZGIGCXFOYTI-NRFANRHFSA-N 466.368 6.476 30 40 JKEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccc(OC)cc1 96793798 LQVYVAYPXNLTIY-VDZPOYGUSA-N 491.613 5.235 30 40 JKEB CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1O 100209595 GLUDIOYGBKMOIY-UVHMKAGCSA-N 474.391 6.039 30 40 JKEB CC[C@@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@@H]5CC[C@H](C5=C(C)C)[C@@H]4C3=O)c2C#N)cc1 101507065 IEKPREJNOKFOGB-SKEWKMMMSA-N 458.627 6.591 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102857620 LGZXIBXIHUTULI-MOBKVPTQSA-N 490.512 5.079 30 40 JKEB CCc1cc(C(=O)OC)c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)s1 102962433 FLYKHZWACCCHKH-DDJBQFQUSA-N 493.610 5.262 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 253498751 PNDHMMQVMNVWPV-VIAZZHLHSA-N 484.765 7.568 30 40 JKEB biogenic CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260565040 GNGCLTLMYWIZBO-FBLNIWDISA-N 475.702 7.510 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 299872283 NEAZTFMKMHWEKU-WJCVFQCSSA-N 458.668 5.033 30 40 JKEB in-vitro O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 408531738 QIKFPHFTOMFPSF-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408773073 SKKZPBOFELZMIV-NVMNQCDNSA-N 493.755 6.497 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 408818102 NBQWMGAPSCLNGY-QRVIBDJDSA-N 472.501 5.629 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S1 408881776 KLFHFRBHTJWRNJ-MFOYZWKCSA-N 466.788 5.069 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)ccc1OC(C)C 408908568 ANCVUERMJUXDQA-AGPWXHRDSA-N 486.637 6.638 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408937012 LZHCPTQJFGUIBX-SZYPEGFDSA-N 483.011 7.328 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1Cl 408940505 OBENRVNLGPWAQV-BARGHJKMSA-N 457.017 8.014 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)ccc1OS(=O)(=O)c1ccc(C)cc1 408956548 RDKGMIZXTQCGIM-VULFUBBASA-N 497.573 5.480 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 408992361 APYWTEXMJGYHJI-BONBFMHJSA-N 469.540 5.277 30 40 JKEB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 409017781 VUXAAEMCQNOYMQ-UZPSYVQNSA-N 461.370 6.279 30 40 JKEB CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)O)cc1 409071933 QLIHQQJXOXLHKM-MSBDOUPJSA-N 483.889 5.440 30 40 JKEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 409079732 LZOPIMCLODZMPC-YBEGLDIGSA-N 466.342 5.211 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2cccc(I)c2)sc2c1CCCC2 409088075 WAIRHJLBRURXFQ-MSXFZWOLSA-N 490.366 5.505 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409103375 WFJOJGZXGQDNRD-FOKLQQMPSA-N 461.703 5.431 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409200948 KOKXGCLICFKRTR-WSDLNYQXSA-N 456.252 6.117 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3Cl)c(OCC)c2)cc1 409203411 XURSMKXZXDVPJY-JFLMPSFJSA-N 488.809 7.230 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1ccc(F)cc1 409208086 AUAMJUVUDNXEHV-JFLMPSFJSA-N 456.355 6.879 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409212082 OTDYXOBAAUTLDU-LGJNPRDNSA-N 498.815 6.872 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)OC)ccc3C)o2)S/C1=N/c1ccc(OC)cc1 409243733 ZYCGWHVKHADSCU-CMNMZUORSA-N 476.554 5.674 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 409303674 JALYVRZIRHESRL-UHFFFAOYSA-N 456.727 5.517 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)C)c2ccccc12 409311447 ZUWMHYVOYHXYNR-UHFFFAOYSA-N 451.368 5.529 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)C 409317156 SCFMYQRJUBEBHY-UHFFFAOYSA-N 462.775 5.434 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1 409376824 DFDMEQXTZZWQLL-MXAYSNPKSA-N 498.333 5.234 30 40 JKEB C[C@@H]1CCc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)c(C#N)c(C(F)(F)F)c2C1 663978 XBYXVMBQJRDUTH-SNVBAGLBSA-N 457.880 5.620 30 40 JKEB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 1427292 OXGDKGOVZXCECR-BVZFJXPGSA-N 458.558 5.888 30 40 JKEB O=C1/C(=C/c2c(O)ccc3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 2075773 FNBGJMIISSYRNC-DADJGAKYSA-N 450.563 6.218 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 3098478 DQIHWFSGWCMSQI-QFIPXVFZSA-N 499.348 5.003 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 3420603 BRFGOEPTVSSIFH-GUDVDZBRSA-N 480.703 6.066 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Oc2ccccc2)c1 4764973 PITWDGFWPAQRPW-FIMBPPNMSA-N 489.568 5.044 30 40 JKEB CC(C)CCC(=O)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1 5734649 XOGZQOIHXCXWLX-ZZIIXHQDSA-N 490.516 5.966 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 5928795 AIRJXPHFYPHROZ-XMMPIXPASA-N 468.578 6.258 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 6137164 KMHQWYBXBBRNJM-XMMPIXPASA-N 462.615 5.660 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)cc1 6246141 KIYMAQPTXWDWRH-NRFANRHFSA-N 463.606 7.023 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3)n2)cc1 6246172 NCMSKMDGAQRTHS-IBGZPJMESA-N 484.024 7.368 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OCc3ccccc3)c2)cc1 8384204 YTVBFSFYSWAKMW-NDEPHWFRSA-N 490.559 5.748 30 40 JKEB COCCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)S/C1=N\c1ccccc1 8400523 DKQFZJHFMDWRAW-WBUAKJRLSA-N 460.983 5.386 30 40 JKEB C/C(=N\c1ccc(Cl)cc1Cl)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 8430634 HKESOGMTKCLABD-YCPBAFNGSA-N 471.291 6.654 30 40 JKEB CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 8743658 QSHAGGLFPKBXFB-DEOSSOPVSA-N 469.633 5.393 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8894485 OJWDMGRDQYKBNU-AREMUKBSSA-N 496.632 7.073 30 40 JKEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923588 XXSOIEXPTSSJGQ-MYHFBWBUSA-N 452.337 5.400 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 8951474 XXKFFHKYPLIIFR-GENGVREBSA-N 487.409 5.828 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl 9085829 BYBNUCJSRXDEHK-AREMUKBSSA-N 485.455 7.717 30 40 JKEB CC(C)c1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 9128955 QMCYRJKKCWPQFP-XMMPIXPASA-N 469.625 6.611 30 40 JKEB biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 9380486 VGMAAHDXUTWKRF-SANMLTNESA-N 493.644 5.942 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(OC)cc4)c3C)C2=O)c2cc(OC)ccc21 9422491 UTYMYXLQQZKQHV-VULFUBBASA-N 483.520 5.822 30 40 JKEB O=C1/C(=C/c2cccc(Br)c2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9547650 ITFLVZCNQWICQM-JAIQZWGSSA-N 491.746 5.486 30 40 JKEB Cc1cc(-c2cc(/N=C/N(C)C)n(-c3ccccc3)n2)c(C)n1-c1ccc(Br)cc1 12560123 LBUQANGSSIEBGG-WGOQTCKBSA-N 462.395 5.931 30 40 JKEB O/N=C(\c1ccc(Br)cc1)c1cc2cc(Br)cc(Br)c2o1 12957218 BSAWUWFAPRCRJG-XMHGGMMESA-N 473.946 5.947 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2 13149120 YQECEEZUYHHFLA-FOWTUZBSSA-N 499.979 6.104 30 40 JKEB Cc1ccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc3ncccc3c2)cc1 13285777 AOGBIXRJVYABBA-NPGLLJSBSA-N 480.618 6.722 30 40 JKEB O=c1oc2ccc(Br)cc2cc1-c1csc(N/N=C/c2ccc(Cl)cc2)n1 13633657 LWUGDHUDLKCRNQ-LSFURLLWSA-N 460.740 5.778 30 40 JKEB Clc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3)c3ccccc3n2)c(Cl)c1 13756585 WECRWCBCRBJRJB-BRJLIKDPSA-N 472.173 6.812 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14088296 AUEWGQGSMQJVJR-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1 14358879 NFVAZMXNDNFVDB-UHFFFAOYSA-N 499.076 5.668 30 40 JKEB Cc1sc(N/N=C/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)nc1-c1ccccc1 59193847 NMHFSKZYHAFSKF-RDRPBHBLSA-N 469.610 7.081 30 40 JKEB CC(C)(Oc1ccc2c(c1)CC/C(=C/c1cccc(NC(=O)c3ccccc3Cl)c1)C2=O)C(=O)O 98055725 QPWMFKHNTJMTMZ-RGEXLXHISA-N 489.955 6.047 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3C)N(CCc3ccccc3)C2=O)Sc2ccccc21 100200907 HTYPZIIUKVXFKN-BZUZNSEFSA-N 485.678 6.910 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)c2ccc(Br)cc2)S/C1=N/c1cccc2ccccc12 100971560 JDFCZQDKOFPWGJ-PEGRNHCYSA-N 479.399 5.993 30 40 JKEB O=C1/C(=N/Nc2ccc(/N=N/c3ccccc3)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 101428587 FLGUPODLYQSGRP-BCBHTFSPSA-N 489.495 6.229 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CCCCC3)cc1 101726002 PBRYJEMUBNHBGE-MFKUBSTISA-N 452.601 6.258 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1OC 101892182 XTQUXPCQVWEAGI-KIOJSIHTSA-N 476.642 6.919 30 40 JKEB Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccco3)s2)cc1 102557989 XHVBFTGSNIODPD-WOOAAIBNSA-N 493.566 5.260 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102715700 RLUOJFZUIOAZFW-MRJHHRETSA-N 489.509 5.295 30 40 JKEB O=S(=O)(Nc1ccccn1)c1ccc(/N=C\c2c3ccccc3nc3cc(Cl)ccc23)cc1 104268898 PTHHGKSYDGZMKY-NTFVMDSBSA-N 472.957 5.988 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 108043785 WKVBXSYZMLZBPY-WKIKZPBSSA-N 473.356 5.879 30 40 JKEB CCCCCCCCCCCCc1cc(I)sc1Br 263617435 NUMNAXSVZXXUAM-UHFFFAOYSA-N 457.259 7.579 30 40 JKEB in-vitro O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1 408530857 NQIIUDDLVWGCLK-NDENLUEZSA-N 499.375 6.162 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)n1C 408561063 XNLNVVRTILSFPT-UHFFFAOYSA-N 457.669 5.799 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc(I)c3)c2C)cc1 408742077 MWGQPKCPRFGUJA-YDZHTSKRSA-N 458.299 5.236 30 40 JKEB COC(=O)Cn1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c2ccccc21 408788490 DIHGHXSOFCYLIE-MFOYZWKCSA-N 460.342 5.013 30 40 JKEB O=C(O)c1ccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1Cl 408849158 VHSUCSQDLANGNR-LSFURLLWSA-N 471.159 6.949 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)c([N+](=O)[O-])c1 408881815 MHHOGXRONKEGLF-FOKLQQMPSA-N 461.261 5.835 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408898747 MUTCHXQIZFVOPF-HAHDFKILSA-N 492.984 6.158 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(C)c1 408900463 YOBBAJACMVPFMA-UHFFFAOYSA-N 492.999 6.754 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OC 408919834 DDJBFNKMTFGYGS-UHFFFAOYSA-N 461.602 5.413 30 40 JKEB CCOCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N/c1ccccc1 408929088 QPMQBXTURUHNPR-MDJVAVCCSA-N 496.972 5.939 30 40 JKEB Fc1ccccc1COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl 408931427 LKKGTLKCGDLJMW-RWPZCVJISA-N 459.348 6.299 30 40 JKEB Clc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc2ccccc2c1 408932837 ZVJMMSBJSMTCTO-FDAWAROLSA-N 491.418 7.313 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408934486 BCKARMRHRBYMQJ-HMIXUQBKSA-N 499.054 8.189 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)S2)c(C)c1 409007102 MYAGPFZUDWJWSR-MFKUBSTISA-N 485.609 5.829 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3c(C)[nH]c4ccccc34)sc3c2CCCCCC3)c1 409020210 ZVJHPVPEHOUFLH-OCSSWDANSA-N 469.654 7.817 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1Cl 409039452 RBZBMBQPSCYGTI-WBSLIQCRSA-N 497.625 6.940 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C#N)C1 409077633 GGFSWQOVLOEFFY-ZQZJVFIWSA-N 450.608 6.420 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N/c1ccc(Cl)cc1 409080180 MJQVRAZPAVDDRT-GGPVNALXSA-N 463.002 6.933 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1 409081148 OWLKBFLSICCNMI-ZDLGFXPLSA-N 468.292 5.615 30 40 JKEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O 409123702 HNHLEWJYRCDVII-RQZCQDPDSA-N 482.161 5.414 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N\c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2)cc1 409214611 WKSXHEDJMCZGGR-KWMKVIAQSA-N 485.653 6.847 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21 409231434 JBOYUBIYIQJQKU-FYJGNVAPSA-N 496.979 5.046 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)c1C 409247843 CYPIGBQOYPHUGQ-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC#N)c(Cl)c3)cc12 409279098 GRDILRYKQUDPJE-UHFFFAOYSA-N 484.899 5.256 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409302021 CQZQXJJBCWUGLM-UHFFFAOYSA-N 492.801 5.399 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC)c2ccccc12 409313051 AVPYYWOFWFVWFN-HNNXBMFYSA-N 451.368 5.529 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cc2cc(Br)ccc2o1 409355213 CFSZNOYTOFAVMN-UHFFFAOYSA-N 497.418 5.987 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)oc(-c2ccco2)c1-c1ccco1 409375087 FJFGEUMAHRNBES-KPGMTVGESA-N 475.479 7.564 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)CC)c1 1531318619 OSQFWGRVECHWEU-VWZDTPQMSA-N 456.384 5.732 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2C#N)o1 1531342933 QWOHWHUSFDGXID-FYDYWCEBSA-N 475.346 5.686 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C 1531384150 FGDOUTDGCOLHAS-JVWAILMASA-N 472.501 5.040 30 40 JKEB COc1cc(C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 1099995 ZNQFPLIQMFBSII-UHFFFAOYSA-N 479.492 5.075 30 40 JKEB C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@H](C(C)C)OC3 1867537 GHFAHLDYBBMAGJ-QGZVFWFLSA-N 491.476 5.854 30 40 JKEB Cc1ccccc1[C@@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1/C=N/CCc1c[nH]c2ccccc12 1883245 UYCLULDSKHJOAF-CKSJUWBYSA-N 494.638 8.356 30 40 JKEB Cc1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3C)nc2c1 1883298 QFJLLWDMQADBBU-OPEKNORGSA-N 455.739 6.984 30 40 JKEB N#Cc1c(NCc2ccccc2)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2 2285967 NYHBPGUXJPXLOR-UHFFFAOYSA-N 459.597 5.736 30 40 JKEB C=C(C)CSc1nc2c(c(=O)n1-c1ccccc1OC)C1(CCCCC1)Cc1ccccc1-2 2299853 UHHQHTICZDYMGY-UHFFFAOYSA-N 458.627 6.334 30 40 JKEB biogenic COc1cc(/C=N/N=C(c2ccccc2)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 3112005 TVQOCNCHCKSVTL-MTDXEUNCSA-N 496.479 6.175 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 4168568 QALKUNGGFMIWBA-JOCHJYFZSA-N 451.364 5.364 30 40 JKEB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2cccc(Cl)c2)o1 8399802 PAKYONINSIOJHL-CSKARUKUSA-N 453.719 7.519 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1 8896446 JDPDTUYTXZBVSU-HNNXBMFYSA-N 498.073 6.811 30 40 JKEB O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 8922820 XMFJFNWHZGBXLV-ZQDAFOGCSA-N 452.337 5.400 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)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 8951950 XXCPTCZYFSRIGU-LJZWAWFQSA-N 468.722 7.386 30 40 JKEB biogenic O=c1[nH]c(N/N=C/c2ccc(Br)cc2)nc2c1C1(CCCCC1)Cc1ccccc1-2 9144844 DTLGAPRWTSDXAO-CVKSISIWSA-N 463.379 5.403 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9312618 GELNRZNFZBEIKG-NRFANRHFSA-N 497.345 5.317 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccco1 9483299 YABNKMPBDWIXRS-MUUNZHRXSA-N 485.584 5.221 30 40 JKEB CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccccc1[N+](=O)[O-] 9561891 VRHBSZBHUBGMLI-QJGDDPETSA-N 468.579 5.361 30 40 JKEB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2Cc2ccco2)c1 9619832 MGUSHZKBZXETAY-UHFFFAOYSA-N 475.599 5.048 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 9846451 PVLIYCYNVASJJI-QTEAAIINSA-N 467.953 5.640 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3nc4ccccc4n32)c(OC)c1 10035362 NSILPKYXIGVCAE-CRYYWNKWSA-N 485.971 6.123 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2ccc(F)c(Br)c2)cs1)c1ccc(F)cc1F 11335492 ZFIOOEDAZDRFHS-QPJJXVBHSA-N 481.293 5.904 30 40 JKEB CC(CO)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 12436885 SEIYRZPTGWLSDY-QHVJXOQLSA-N 479.624 5.106 30 40 JKEB Cc1c(Cl)cccc1/N=C1\SCCN1Cc1cccc(OCc2ccccc2Cl)c1 13015981 MDGHYVGXMYDXAC-PNHLSOANSA-N 457.426 7.117 30 40 JKEB O=c1c2c(-c3cccs3)csc2ncn1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1 13148820 REIKUKKGUKUULN-CCVNUDIWSA-N 479.590 5.921 30 40 JKEB O=C1/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1c1ccccc1 13549028 HKNBWACOBFPLIB-NJMAKWBESA-N 480.343 6.166 30 40 JKEB Cc1ccc(N2C(=O)S[C@@H](S/C(=N\c3cccc(C)c3)Nc3cccc(C)c3)C2=O)cc1 13576831 OSPGAMANTGTGKF-HSZRJFAPSA-N 461.612 6.671 30 40 JKEB Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])cc1 15982382 QMCZOWVXIPJVFQ-UUILKARUSA-N 460.555 5.787 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)cc2Cl)cc1OC 18198472 NBNFLEJOXVJPJF-XMHCIUCPSA-N 471.344 5.018 30 40 JKEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n1 26049110 UIHZSQYAZUDRRR-UHFFFAOYSA-N 470.448 5.413 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 35669506 QSPBKBOTUAPDCN-JEPJVFCJSA-N 472.950 5.236 30 40 JKEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21 36357940 ILLPNWZATCKLIW-XMMPIXPASA-N 464.930 5.577 30 40 JKEB CCN(Cc1ccccc1)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(O)c32)cc1 44973909 OSYZQFRTANJFLR-JOCHJYFZSA-N 486.641 6.072 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 59135622 FSMANRFMXFXQIA-XSFVSMFZSA-N 450.466 5.024 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccccc1Cl 59194418 VZQSOHVABIBARD-AFUMVMLFSA-N 451.935 6.014 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc(Br)cc1 59194494 VSRNBUXDMPJTRP-AFUMVMLFSA-N 496.386 6.123 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S1 59224150 FSPHHRGDKQNEQG-GRSHGNNSSA-N 474.325 6.362 30 40 JKEB O=C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 59530783 GBWDCGHITNJYOQ-UHFFFAOYSA-N 471.323 5.100 30 40 JKEB CCCCCCCCOC(=O)[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@@H](O)c1ccccc1 97949454 WPFJZNLMUCMLGJ-JSOSNVBQSA-N 499.651 6.311 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O 97965059 JJTIUVYKYPIORY-CXJVOSNZSA-N 455.023 6.238 30 40 JKEB CCCCCCCCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc2c1=N 100912913 ZBSFLHCJUMQXCS-UHFFFAOYSA-N 484.622 6.094 30 40 JKEB Cc1ccc(-c2nc3ccc(/N=C/c4cc(Br)cc(Br)c4O)cc3o2)cc1 102413397 PDCWXPCJAKOOJM-BHGWPJFGSA-N 486.163 6.784 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102932091 DILJTONDDXDICD-PGVNHDJNSA-N 489.509 5.349 30 40 JKEB C=CCOc1c(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cccc1OC 408526926 CVOCECLBOVNLBH-WQRHYEAKSA-N 450.343 5.803 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccc(Br)cn34)o2)c1 408721701 XGKKCNYIGZZAHQ-BRJLIKDPSA-N 476.286 6.066 30 40 JKEB O=C(Cn1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c2ccccc21)Nc1ccccc1 408763878 PNKKKKOOMMCTHE-OEAKJJBVSA-N 470.529 5.311 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3OCc3ccccc3)S2)cc1 408888572 XHRXWUWTKDPOLA-MTJSOVHGSA-N 469.393 6.772 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccccc1 408907114 MBKHHBOQKXUJPQ-KBYIAWMASA-N 453.567 6.150 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)cc(Br)c1O 408909944 FROMPQVUEWFDLY-SOUBFYRASA-N 489.435 6.264 30 40 JKEB CCCCN1C(=O)/C(=C\c2c(OCCC)ccc3ccccc23)S/C1=N\c1ccc(C)cc1 408914064 SIGFCQSASGWQOQ-HSHJPCDPSA-N 458.627 7.341 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 408914245 OVBKUOSXEJXTLT-UHFFFAOYSA-N 461.901 5.219 30 40 JKEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)cc1C 408930321 VJCCSNCRVTWZEE-AFUMVMLFSA-N 497.576 5.429 30 40 JKEB Clc1cccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)c1 408941193 OWJPGLVISHBJRK-BMQFKMCRSA-N 491.034 8.496 30 40 JKEB Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc(C#N)cc4)c4ccccc34)C2=O)cc1 409145061 PUWQMHCGCDELEF-VYYCAZPPSA-N 491.572 5.789 30 40 JKEB COC(=O)COc1ccc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Br 409203467 XFUXQDIMJQMRPL-RNSPVEPZSA-N 489.435 5.836 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409212010 LIYCJVOPLYWHOQ-XODNFHPESA-N 478.854 7.517 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409213383 UCVCTFPNBAPMCM-DHRITJCHSA-N 469.881 6.715 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(N4CCC(C)CC4)o3)sc3c2CCCC3)cc1 409271365 BVIPRCGJTJBRDU-OGLMXYFKSA-N 461.631 6.768 30 40 JKEB CC(C)(C)COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409274425 CYMDWOCAJHQCMZ-UHFFFAOYSA-N 451.526 6.117 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409283473 RKFSYEMJHVLUOU-KRWDZBQOSA-N 495.501 6.150 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O 409325130 XIYLUZJCVRUZGB-UHFFFAOYSA-N 499.590 5.115 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)CC 409327858 XHZAKOAXFXYDCN-DLBZAZTESA-N 499.453 5.798 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O 409345123 JVMHKMOIIAYCJQ-BOPFTXTBSA-N 477.361 5.328 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1C 409382169 LVZBKSLFRNMDBQ-WKULSOCRSA-N 496.479 6.746 30 40 JKEB C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc(C(=O)OC)cc1)C3=O 1081801543 MINZMELQWXOSHR-FDCKDHBTSA-N 496.515 5.485 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(CC)CC)cc1 1531291356 LZAHFFMPXGKDQT-PCLIKHOPSA-N 455.400 5.230 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531384251 YEHJVUAGXVCOPG-SSVJFZKPSA-N 466.368 6.430 30 40 JKEB NC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccccc1 623084 MFPOKDQQXADEPS-HSZRJFAPSA-N 455.945 5.399 30 40 JKEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 702751 MCFVHHAQMZTJNI-AHWVRZQESA-N 487.527 5.162 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2nc3ccc(C)cc3s2)c1O 824619 ZFBTYAVVUMFYIB-FBCYGCLPSA-N 456.159 5.595 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC 1077528 HHDCFKXDXPHTSW-XGCWNURASA-N 460.961 6.337 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nnc1-c1ccccc1F 2624486 ROTPYMJOKJJFFG-UHFFFAOYSA-N 452.342 5.011 30 40 JKEB O=C(Oc1cccc(/C=N/c2ccc(Cl)c(Cl)c2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3089057 BKIQTXKCKWUQIZ-FOKLQQMPSA-N 460.229 5.780 30 40 JKEB COc1ccc(C(=O)/C(=C(/S)Nc2cccc(Cl)c2C)[n+]2cccc(C)c2)cc1OC 3322077 FIORZZZFKHCBKX-UHFFFAOYSA-O 455.987 5.312 30 40 JKEB O=C(Oc1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1)c1ccc(Cl)cc1 3641151 SOGAYERJRWWVMX-NDEPHWFRSA-N 495.987 7.426 30 40 JKEB CC(=O)Nc1ccc(/C(C)=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 4016918 ZRTRNTQTGRJTDZ-KYHGBAKBSA-N 452.522 5.153 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4199732 LHWOTOQRFIGKNX-CBZJRKILSA-N 469.497 5.611 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1Br 6073568 JGPJPCLJRZXUHF-UHFFFAOYSA-N 497.340 5.643 30 40 JKEB C=CCN1C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N\N=C/c1ccc(-c2ccccc2)o1 6142071 BVGMTTDKMOZAOS-HRXGAFAKSA-N 484.408 6.316 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc(OC)c3)sc2c1 8742571 QVPVNUALGDOFJH-JOCHJYFZSA-N 474.538 5.552 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)cc1 9113834 HCKXGPGXEANLDM-VFCFBJKWSA-N 494.559 5.686 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1 9415306 PCJQNDFRZUNYMA-OAQYLSRUSA-N 459.571 5.025 30 40 JKEB CC(C)(C)c1cc[n+](/C(C(=O)c2ccc(Cl)c(Cl)c2)=C(/S)Nc2ccc(Cl)cc2)cc1 9510147 FBBGPNSPPGRGFR-UHFFFAOYSA-O 492.879 7.283 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(C(C)C)cc3)C4=O)c2c1 11868974 SAGDFPLWXOOHDM-VYYCAZPPSA-N 482.532 7.099 30 40 JKEB biogenic O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 12492018 DEAPADYKIRHGMS-LJQANCHMSA-N 490.419 5.930 30 40 JKEB O=C(c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)N1CCS/C1=N\CCc1ccccc1 13138285 XMKUMZFFNJKQIV-LCUIJRPUSA-N 498.029 6.187 30 40 JKEB C1=C(Sc2ccccc2)/C(=N/C2CCCCC2)C=C2C1=N[C@@]13CCCC[C@H]1CC1=C(CCCC1)N23 13739420 DRIFNVWYJUSRAJ-FSMHVMEYSA-N 483.725 8.209 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)nnc1-c1ccncc1 14124248 JCYUUWDPXIBBIK-JOCHJYFZSA-N 457.559 5.007 30 40 JKEB O=C1OCc2cc(-c3ccc(/C=N/Nc4c(F)c(F)c(C(F)(F)F)c(F)c4F)o3)ccc21 16431457 HYTVYQBPIFNPJQ-LYOATTTOSA-N 458.289 5.638 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C/c2c3ccccc3cc3ccccc23)sc2c1CCCC2 16525775 CUKIMNCENAPBHV-ZCTHSVRISA-N 466.650 7.746 30 40 JKEB CCCCN1C/C(=C/c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 17126726 GKKJKAMKDCHOIM-AXPXABNXSA-N 489.251 6.363 30 40 JKEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccoc2C)n1CC=C 32745161 GKGMVFSWOLSUGR-UHFFFAOYSA-N 493.452 5.163 30 40 JKEB Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)o1 32999861 UXXWEQMJEWXWEG-UHFFFAOYSA-N 453.542 6.153 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl 33615913 JLLURNGTRKGTSP-UHFFFAOYSA-N 496.463 5.937 30 40 JKEB C[C@H](C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 68568583 LYZCGZWGQVKVSU-UWTATZPHSA-N 492.125 5.717 30 40 JKEB C/C(=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)c1ccc(Br)cc1 83259395 LEKRYCNGOGOFAO-QDTIIGTASA-N 486.200 7.202 30 40 JKEB CCCCCCCCOC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 97998509 KMURNOAUSLPGFM-UHFFFAOYSA-N 474.561 5.461 30 40 JKEB CCCCCCCCCCCCCCNC(=S)SCC(=O)N(CCC#N)CCC#N 100933982 VTRPOCNCIQBHEV-UHFFFAOYSA-N 452.734 5.951 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2)cc1 102573042 KIWNUPNLSHYUNY-JBCNATCCSA-N 453.416 5.340 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)c1 102690410 HTJFCOWKUPDTMB-MOBKVPTQSA-N 490.968 5.893 30 40 JKEB CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 102870967 FMOHMURIFFIQTM-OLWNVYNHSA-N 492.853 9.082 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 102884052 BPXADXLTHQLEJM-YDJIHCHBSA-N 475.825 6.124 30 40 JKEB O=C1[C@@H]2[C@H]3c4ccc(cc4)[C@@](/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 253560318 ARGBQGWTCNVBIQ-PUMAVZQZSA-N 499.526 5.548 30 40 JKEB COC(=O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)C1=C(O)C3 263609165 UTGJLVRYERPPGB-MNQSSSJFSA-N 458.639 5.671 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1cccc2ccccc12 408532225 SVOJIFCIIKMQEQ-XYGWBWBKSA-N 470.981 6.964 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3Cl)c(OCC)c2)SC1=S 408573287 JOXXKARBXJTSMW-MOSHPQCFSA-N 489.018 5.143 30 40 JKEB COc1ccc(C(=O)/C=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1 408655282 GWHOCHUAWKEQBR-MDWZMJQESA-N 453.332 5.941 30 40 JKEB C=CCc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(OC)c1O 408802363 ZOKOLOUQMHYOLQ-FVHXMZMJSA-N 463.623 6.183 30 40 JKEB Cc1nnc(S)n1/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 408850417 NJRKPCHBQWVLTL-FSJBWODESA-N 453.365 5.252 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(OC)c1O 408859258 RNSMWOKVTKNFHK-HTGAFKPUSA-N 462.615 6.312 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4cccc5ccccc45)cc3)S2)cc1 408890374 RZSFWLLZNHQKOB-UQQQWYQISA-N 464.546 6.259 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCc1cccc(C)c1 408913265 PRDJOXRHWLEJRU-KWUUABPOSA-N 486.637 6.903 30 40 JKEB CCOc1ccc2nc(Sc3ccc(/C=C4\SC(=Nc5ccccc5)NC4=O)o3)sc2c1 408992267 RCKNRYOLTYRRQV-UYRXBGFRSA-N 479.608 6.331 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OC)c(Cl)c2)C1=O 408999305 UOZLXZYMTWIKCC-WJDWOHSUSA-N 450.343 5.546 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(F)c3)o2)SC(=Nc2ccccc2)N1CCCc1ccccc1 409015889 CFYVWGBMRMMXNK-CQFHQSLKSA-N 482.580 7.323 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409072812 DRRTZPATHLHLBH-QQUGTJAQSA-N 460.250 5.999 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4cc(Cl)ccc4OC)N(C)C3=O)o2)c1 409170020 SKYXLHZVGUNGES-YWIDBZNQSA-N 496.972 6.019 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccccc1F 409216188 GBEJDJIJQISYRQ-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)S1 409243246 RBTGVDGLHULXLP-RGVLZGJSSA-N 452.919 5.807 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1 409279368 GXECUWIFDXBWIR-UHFFFAOYSA-N 482.765 5.582 30 40 JKEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OC(C)C 409281851 MHIZTBGQBLZWNV-UHFFFAOYSA-N 483.524 5.496 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC)ccc2ccccc12 409309130 BYTFDOKBMIWXIR-UHFFFAOYSA-N 450.336 5.156 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409324136 SHQVRXDVLVATFC-NSHDSACASA-N 463.719 5.116 30 40 JKEB Cc1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)c(Br)c1 409379291 WPGVDWVLKVBWKD-ZRGSRPPYSA-N 475.745 6.318 30 40 JKEB COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 626718 GSNRIYLLXHAPJC-DEOSSOPVSA-N 483.605 5.192 30 40 JKEB N#Cc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N 823762 MGRJXRNPTHKUHX-UHFFFAOYSA-N 454.445 6.550 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cc(-c3nc4ccccc4o3)ccc2C)c1O 2079907 HGUZRPWMMCIOGO-DHRITJCHSA-N 451.320 6.421 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(I)cc1 3094416 ABHNCXRPRIZCNO-FQEVSTJZSA-N 493.385 5.239 30 40 JKEB Cc1ccc(NC(=S)N/N=C/c2sc(N3CCCCC3)nc2-c2cccs2)c(C)c1 3298892 MMRQWYUISOPICT-OEAKJJBVSA-N 455.678 5.799 30 40 JKEB C=CCn1c(Sc2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)nc2ccccc2c1=O 3302960 FVBNVPCKHMCURH-UHFFFAOYSA-N 489.670 5.213 30 40 JKEB COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1 3667006 DELKXROLAVXNCH-ZMOGYAJESA-N 478.555 5.695 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)cc1 4108276 OTOCBJLVWQINFN-NPGCFZLRSA-N 486.062 6.655 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 6137219 PRBRLJJDBAQSDI-JOCHJYFZSA-N 467.363 5.064 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3[N+](=O)[O-])c2C#N)cc1 6246530 XFLVXWWKFBEFQM-UHFFFAOYSA-N 480.549 6.235 30 40 JKEB CCCCCCCCCCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC3)c(F)c21 8445185 GSXSODUZOMEZFK-UHFFFAOYSA-N 490.635 7.279 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C 8859249 BCAMHFMAOLQKDP-OAQYLSRUSA-N 481.017 6.494 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 8892356 LZPVIBGDYCQTBH-HXUWFJFHSA-N 486.724 6.025 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 8951425 XOLLJONSHTZFHE-RSFOSLOZSA-N 452.964 5.175 30 40 JKEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC 9015433 GMIGTVLVWSCDQC-FXXWNWNUSA-N 455.510 5.195 30 40 JKEB biogenic CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(OC)c3)sc2c1 9068771 PAKCLQUBDBIXTB-OAQYLSRUSA-N 476.510 5.080 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 9274574 UXAHJRPMHHCCRZ-AYWGPLOBSA-N 454.998 5.227 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3)sc2c1 9424933 WAONMKYSPLHCHZ-XMMPIXPASA-N 498.560 5.467 30 40 JKEB CCOc1ccc(NC(=O)c2c(/N=C/c3ccc(OC)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 9907667 VATZSWJMRDQQGI-UZOOHMMHSA-N 490.669 7.309 30 40 JKEB COc1cc([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567933 QHUHNGSWHHPJAW-KRWDZBQOSA-N 455.938 5.202 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3ccccc3)c(OC)c2)SC1=S 13893282 AUMCQOUMXUCCFW-RGEXLXHISA-N 461.992 5.194 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(CCOc3ccccc3[C@@H](C)CC)c3ccccc23)SC1=S 13942279 ISJRUFMGJDCQEK-CXTZRUPXSA-N 476.667 6.621 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccco1 14060014 LXSIACSPQBDCBG-UHFFFAOYSA-N 457.968 5.232 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2C)cc1 14082963 AGMQOWCHMJEOGX-MRXNPFEDSA-N 495.674 5.306 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1 14279082 SFTFXIIWPNAERM-YXMGTMDOSA-N 499.463 7.989 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 16734894 NUUVAZZAKHYVFF-MHZLTWQESA-N 498.579 5.184 30 40 JKEB C=CCN1C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N\N=C/c1ccc(N(C)C)cc1 16901276 FHOYKDGPTFBACT-FVBUCVDUSA-N 461.418 5.122 30 40 JKEB COc1ccc(-c2c[n+](CC(=O)N3c4ccccc4Sc4ccccc43)c3n2CCC3)cc1 16955982 RGKJCVRCINAYDU-UHFFFAOYSA-N 454.575 5.227 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Br)c3)NC2=O)c(C)n1C1CCCCC1 18255034 TYRFBCAVDYJLGG-NDENLUEZSA-N 458.425 6.264 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(C)no2)c1 24502493 XSDOOZBMUKDZDP-UHFFFAOYSA-N 481.357 5.028 30 40 JKEB N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 25391364 PMTIPWLJTSIQFG-UHFFFAOYSA-N 492.354 5.393 30 40 JKEB COc1ccc(OC)c([C@@H](CNc2oc(COc3ccccc3C)nc2C#N)N2CCCCC2)c1 35671820 URQUCWGIZZDJII-HSZRJFAPSA-N 476.577 5.090 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 38808801 OQNODWYKFOWXLK-ISIARLJFSA-N 483.737 7.791 30 40 JKEB Cc1ccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)cc2)cc1 59475158 VWIOTPNFSMQNJZ-AJBULDERSA-N 489.600 7.451 30 40 JKEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c2ccccc12 59514398 WEEXEGJJWNTEBD-MTDXEUNCSA-N 461.529 5.967 30 40 JKEB CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC 59959111 NHAFBHZHYZQTGO-UHFFFAOYSA-N 493.688 7.018 30 40 JKEB O=C1/C(=N/Nc2cc(Cl)ccc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 100006082 WQGJYCJTJKSJKE-LKUDQCMESA-N 454.273 5.121 30 40 JKEB Clc1ccc(/C=N/c2ccc3nc(SCc4cc(Cl)ccc4Cl)sc3c2)c(Cl)c1 100393635 ZTCHSGJKMZRJRS-NSKAYECMSA-N 498.287 8.953 30 40 JKEB CN1/C(=C2/S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)Sc2ccc(Cl)cc21 100529857 ZWMPAZKXMHFFJK-LOIXAWJCSA-N 464.015 6.514 30 40 JKEB CCCCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)[C@@H](O)c1cccc([N+](=O)[O-])c1 100538228 UTGOKSDBEANMKG-RPWUZVMVSA-N 464.603 5.377 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1ccc(C(=O)O)cc1 100927906 NINDWIVMULRGNM-ZQQCWGMFSA-N 478.957 5.851 30 40 JKEB Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102533626 KPESIDQOXOEZMG-AGGMBTAESA-N 471.494 5.139 30 40 JKEB O=C(C[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1 103834222 RYUDTLZLNKUAOE-VIFPVBQESA-N 450.219 5.062 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC 106897358 UUCBKCLWGAMVOL-TYYMKKSVSA-N 479.664 5.889 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)S/C1=N/c1ccccc1 223485849 JBSVWOBSSUGXHK-HQKGYENSSA-N 475.658 6.347 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)n1CC 408560148 BQENKJMRUCDNRB-UHFFFAOYSA-N 485.723 6.590 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)c(Br)c1OC 408749943 VENLZNNHUBFTND-NTEUORMPSA-N 498.196 5.120 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1 408752548 JRPAKJCOABWRIX-HYARGMPZSA-N 450.947 5.819 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1ccc(N(C)C)cc1 408788651 FCDSAJBNWHZXFQ-LXIZZWGISA-N 474.586 5.092 30 40 JKEB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC#N 408810249 PEKWYBOXHLJLRW-VHMGCPHUSA-N 462.595 5.652 30 40 JKEB COc1cc(/C=N/c2sc(C)c(C)c2C#N)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408814807 HSZUWQUSKUESKC-YPXUMCKCSA-N 479.816 7.535 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)ccc1O 408852678 MONMLVXVYPJZJV-BGTPXQLESA-N 472.610 6.724 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(c2ccccc2)C1=O 408902933 SJPYFKVYKJXZNM-WGOQTCKBSA-N 462.530 6.531 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Br)cc3)o2)oc(-c2ccccc2)c1-c1ccccc1 408919017 RRHQYHYIUZWLTM-FDAWAROLSA-N 493.360 8.258 30 40 JKEB COc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408937964 KBCQSBYRYCHGPJ-WNPYWFSYSA-N 473.414 7.343 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccc(OCc4ccc(F)cc4)cc3)cc1)N2 408940496 OBEFDFDCGASPIO-RSJPPULDSA-N 488.606 8.290 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)c1C 408946496 OXSXPEVIRZUVIE-MYKKPKGFSA-N 492.744 6.109 30 40 JKEB COc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)ccc1OCc1cccc(C(=O)O)c1 408947449 PZSIAYCLKZEWBZ-FDAWAROLSA-N 477.516 7.136 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12 408962125 QDMQYCJNGQBNPZ-MFKUBSTISA-N 472.516 6.589 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/c3c(-c4ccc(O)c(OC)c4)nc4ccccn34)o2)cc1 408980374 VYWCLEWXOMZUHV-STBIYBPSSA-N 481.508 5.903 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O 409003739 UNZSQIPWNXJOQL-ATVHPVEESA-N 464.370 5.936 30 40 JKEB COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)sc1C2 409050112 YYACLMVXLVKTDK-ODCIPOBUSA-N 464.728 5.798 30 40 JKEB Cc1ccc2[nH]c(C)c(/C=C3/C(=O)N(c4ccccc4)N=C3C(F)(F)C(F)(F)C(F)(F)F)c2c1 409050713 YVTLNPCCUASRIO-GZTJUZNOSA-N 483.387 6.404 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1OCc1cccc2ccccc12 409092353 UXZVMQIBFKOZQM-UCQKPKSFSA-N 474.343 7.070 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)nc1 409095452 HOQPTNYTHXGLQU-YPXUMCKCSA-N 484.703 6.541 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409113566 HHLRHRHYDSVKQO-UHFFFAOYSA-N 486.033 6.464 30 40 JKEB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 409172536 KHNSAQMOAAAKLX-LPYMAVHISA-N 473.916 5.287 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409218933 LTAOGCFRWZIFMD-RWPZCVJISA-N 495.417 6.541 30 40 JKEB Fc1cccc(Cn2ccc3cc(/C=N/c4ccc(I)cc4)ccc32)c1 409234821 MTHRTOFPEUBVTJ-AFUMVMLFSA-N 454.286 6.184 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O)ccc2ccccc12 409314787 HKYAZKCSCMKDPS-AWEZNQCLSA-N 450.336 5.414 30 40 JKEB Cc1cccc(Cn2cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)c1 1531384019 BMRPWDDFGGRWGU-BIZUNTBRSA-N 468.560 6.257 30 40 JKEB CC1=C(C(=O)NC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 1097254 HQJDCDRRUGWRSU-WXTAPIANSA-N 461.993 5.155 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc(O)ccc3Br)C(=O)N2c2ccc(C)cc2)cc1 2095638 JDVOENNSCPAFDC-PZFZXBCHSA-N 479.399 6.580 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc(C(F)(F)F)c3)N(C3CCCCC3)C2=O)Sc2ccccc21 4108371 VQDOUSLLKGLVIV-GALLXPHZSA-N 489.588 7.012 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=[N+](\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 4289032 FZVWVPINDNFBMY-OUBWWKSTSA-N 473.123 5.361 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(C)c2)cc1 8437425 UBNKLSHRZHCQMU-VWLOTQADSA-N 451.522 5.315 30 40 JKEB Cc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)cc1 8992135 ZWPBYAUREDVKRB-YVNNLAQVSA-N 493.309 5.459 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C2=O)c2cc(OC)ccc21 8993146 YGZDKDHZHGXXTR-RPPGKUMJSA-N 491.946 6.966 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 9264278 QBMMDGUUEKOJJQ-YKGWIAGDSA-N 480.995 7.507 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C 9270678 MHKPRDRTDMKBED-IBGZPJMESA-N 452.601 5.902 30 40 JKEB C(=N/OCc1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1)\c1ccccc1 9304020 ULCXVRGUOOBJPE-ZZEVNCIZSA-N 483.531 6.114 30 40 JKEB Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 9584926 MCIAQRJUPXZUNQ-JOCHJYFZSA-N 454.555 5.258 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C 9725914 RWLDCEZLBZGGJE-HNNXBMFYSA-N 467.620 5.354 30 40 JKEB N#Cc1c(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)sc2c1CCCC2 10022412 WVYQNXOIUHUUQE-UHFFFAOYSA-N 479.077 5.859 30 40 JKEB Cc1c(C(=O)Nc2sc3c(c2C#N)CCCC3)nnn1-c1ccc2noc(-c3ccccc3)c2c1 11689948 JOLYNUZDNCCUKC-UHFFFAOYSA-N 480.553 5.448 30 40 JKEB O=C(/C=C/c1cc2ccccc2[nH]c1=O)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 12562774 QLUMMJZZTFVTSW-JLHYYAGUSA-N 497.348 5.695 30 40 JKEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCCSc1nc2ccccc2s1 12907642 HNEYKGDTMSEDBK-BZZOAKBMSA-N 469.701 6.945 30 40 JKEB COc1cc(/C=N\N=C\c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1 13407342 NIXVYGKEZUHDCD-QXLZFTBOSA-N 480.564 6.315 30 40 JKEB O=C1/C(=N\Nc2ccc(Oc3ccccc3)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 13897237 MNKJBRWSAMGHNP-WCTVFOPTSA-N 477.480 5.606 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C(C)C 14133427 BQHFCIROFJWIKH-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB N#Cc1c(/C=C/c2ccc3c(c2)OCCO3)cc(-c2cccc(Cl)c2)n2c1nc1ccccc12 14361475 DKIZQYOCLUVKKU-CSKARUKUSA-N 463.924 6.621 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1 15946504 BQMLGCNPSALFEJ-UAMLYTHZSA-N 484.587 7.921 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCc3ccc(F)cc3)c2)C2=C1CC(C)(C)CC2=O 16577889 ZRTKWQSWWYQDMO-UHFFFAOYSA-N 487.615 6.720 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 16741614 MTIZIQGOPPLCMG-QOKIKDITSA-N 475.585 5.065 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc4ccccc34)ccc2O1 16750470 APRXQKDSQFNQJP-CLYVBNDRSA-N 476.532 5.337 30 40 JKEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccccc3Br)S2(=O)=O)cc1 20558832 UGIWHHUDWDFTON-HYARGMPZSA-N 483.387 5.244 30 40 JKEB CN1CCc2c(sc(/N=C/c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c2C#N)C1 32124850 YIRNASHCZQHXSL-BRJLIKDPSA-N 468.991 6.071 30 40 JKEB C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccoc1C 32946277 LLIHHLYSPXEHGI-UHFFFAOYSA-N 458.587 5.373 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc2)c1 59484194 PRGHKLOCDPDBGQ-UHFFFAOYSA-N 483.608 6.187 30 40 JKEB FC(F)(F)Oc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)C(F)(F)F)O2)cc1 98002728 KFTZUEAIXJYLCM-UHFFFAOYSA-N 498.170 5.779 30 40 JKEB Cc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c(C)c1 100112732 JVTVWGVZAOXVAJ-RUMWWMSVSA-N 471.560 8.087 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(Cl)c3)S2)cc1 100172508 JDUSBUBLJVUKFR-ZAROTGLESA-N 488.053 6.198 30 40 JKEB Brc1ccc(OCc2ccccc2)cc1/C=N/c1ccc(N2CCOCC2)cc1 100314919 UEBHHANPQGGYJX-YZSQISJMSA-N 451.364 5.615 30 40 JKEB Cc1nn(-c2ncc(-c3ccccc3)s2)c(O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N 100553769 HQPLYJAGWCGFDV-OAQYLSRUSA-N 490.386 5.568 30 40 JKEB C=CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)N(c4ccc(C(C)=O)cc4)N=C3C)o2)ccc1Cl 100555830 JVMVKFYTZNXOAW-PXLXIMEGSA-N 488.927 5.952 30 40 JKEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)C(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=C1SCCCS1 101659774 BZOANZRYNTXIJM-GFULKKFKSA-N 482.539 5.450 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118933503 ZTNVWNSFOFWHAJ-KDJVUBGVSA-N 486.674 5.496 30 40 JKEB C=C(C)[C@@H]1C=C[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O 238777225 IFWUZPCVJHANEI-BRTULJEKSA-N 468.678 7.270 30 40 JKEB biogenic,in-vitro COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260567886 MVVBKLQYXWFHFI-WFGOECQOSA-N 463.647 5.967 30 40 JKEB C=CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1I 408781714 FIKHPIWGJJJFNH-FNGUVFISSA-N 492.382 5.018 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc3ccccc3c2)c1C 408792078 HKUJJPHHAWULSR-MHZLTWQESA-N 474.560 5.989 30 40 JKEB COc1ccc(/N=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)cc1 408810405 KJMQWSUTJRZYAH-OGLMXYFKSA-N 495.000 6.083 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OC(C)C 408893684 CMBOXVNCRRTLNA-UHFFFAOYSA-N 474.395 5.288 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3ccccc3)C(=O)N2c2ccc(C)cc2)cc1 408911511 JVLBPAWRTBWOIG-JBXMWWLNSA-N 490.628 7.691 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1Cl 408912507 HRLKEFFECWDYDV-KBVAKVRCSA-N 474.000 7.605 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)N1CC 408930507 XYBPYZGQOOTGAW-DBPHPPTCSA-N 475.954 5.148 30 40 JKEB Cc1cc(/N=C/c2cc(Br)c(I)o2)ccc1Br 408955966 ZFJRBHYLRGDWPT-OMCISZLKSA-N 468.914 5.468 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 409067790 RGDQOWOTKCSMQR-LICLKQGHSA-N 482.758 6.043 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409201786 OBICTDLUDZQMPY-RWPZCVJISA-N 458.436 7.118 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C 409210333 JNVWHCOYBXKGKY-FSJBWODESA-N 470.279 6.425 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Br)c1OCC(=O)O 409214369 XQDSLMIIGAQXFX-AFUMVMLFSA-N 470.319 5.854 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c(C)n1-c1ccccn1 409229734 UHOWKXNUVASRAX-XHKDLHGUSA-N 465.582 5.688 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccn1-c1ccc(F)cc1 409287317 TYTXPBVNJFJNQK-UHFFFAOYSA-N 476.433 5.894 30 40 JKEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)C 409295539 DWECLTIIFVUAJS-UHFFFAOYSA-N 484.394 5.128 30 40 JKEB N#Cc1ccccc1COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409306139 YNQUKUKCCTZFNL-UHFFFAOYSA-N 496.526 6.143 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(Cc2ccccc2)c1C 1531270049 UWTHKINNBLSCCP-HVAQTUQNSA-N 491.433 6.021 30 40 JKEB CCCCCCCCCCC[C@H]1C[C@H](OC(=O)[C@H](CC(C)C)NC=O)[C@H]([C@H](CC)CCC)C(=O)O1 1570001165 WUOUAPXUBNCSMO-YLSALNBJSA-N 495.745 6.738 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(OCC)cc2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037879058 LGPYCHUPZIWLME-OEZJKNOUSA-N 489.406 6.137 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3cccs3)sc2c1 703113 ARJORWNVUAKPRL-OAQYLSRUSA-N 472.547 6.195 30 40 JKEB aggregator COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 709704 OAFVNLBGYWRVRI-RBSBEOHCSA-N 486.568 5.701 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1OCc1ccccc1 998481 PNTOXXYTCJYURV-SSEXGKCCSA-N 496.607 6.437 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1cccc(C(F)(F)F)c1 3063998 INCVBPGLOQVBDS-BRPDVVIDSA-N 493.268 6.120 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1N2 4047852 KYEDCNQQRBYURF-GTYOFVGBSA-N 458.561 7.458 30 40 JKEB Cc1ccc([C@H]2C=C(c3ccccc3)OC(c3ccccc3)=C2/C=N/CCc2c[nH]c3ccccc23)cc1 8400393 JZSNQUQMOQBEIJ-HITNULBUSA-N 494.638 8.356 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 9262766 NINSMEHMPZHCLV-YBFXNURJSA-N 485.359 5.131 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9275016 NLZXIGZHADIXQD-NRFANRHFSA-N 476.529 6.109 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 9425058 BQCWLRFOZXFAGM-SFHVURJKSA-N 463.704 5.726 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nc(C(F)(F)F)nc4ccccc34)c2C#N)C1 9883338 BMZGEFGVQQTBDE-LLVKDONJSA-N 462.522 5.437 30 40 JKEB COc1cc(/C=C/c2cc(-c3ccccc3)n3c(nc4ccccc43)c2C#N)ccc1OC(F)F 12546258 WIQFXOYVQCIETF-ACCUITESSA-N 467.475 6.807 30 40 JKEB C/C(=N\n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C1CCCCC1)c1ccccc1F 12599614 IKCAXQIOVMZPBY-BBEPHODTSA-N 464.566 5.192 30 40 JKEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1sc2cccc(F)c2c1COC 13096934 KEBYIHKOZYGCPT-UHFFFAOYSA-N 464.312 5.439 30 40 JKEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccccc2)cc1 13403440 QSVUJXQLBDPQFO-AOKXBXCXSA-N 479.989 5.509 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cc2ccccc2o1 15018919 HCCPIPDCTJMHQE-UHFFFAOYSA-N 483.391 5.679 30 40 JKEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)c1C#N 16267766 FCQODGKKNSTNAM-BRJLIKDPSA-N 452.356 5.024 30 40 JKEB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N3)c1 16837308 ODQRIORPOXUMFO-QFIPXVFZSA-N 464.953 5.274 30 40 JKEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 20130187 LJLBJUHROKUOIS-FQEVSTJZSA-N 462.329 5.217 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C2=O)c2cc(OC)ccc21 28182820 OAMNMKOFZPJRSV-FMOHEFILSA-N 460.574 5.470 30 40 JKEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 33540599 PIQCADORKGIFKP-CYBMUJFWSA-N 492.388 5.462 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 33930668 QYQMXLBPSRINPT-RENKFEOJSA-N 489.612 5.716 30 40 JKEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3c(Br)c(C)n(-c4ccccc4)c3C)S2)c1 59104923 KGEIEGVACAUKAF-BKUYFWCQSA-N 480.431 6.365 30 40 JKEB C/N=C1/S/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1C 59104956 NIIAVVDMWPTYDL-MICMYVEHSA-N 486.218 5.867 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1 59106016 ZTUJJVHRHKQVFV-VCHYOVAHSA-N 477.742 6.393 30 40 JKEB CCOc1cccc(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccc(C(C)(C)C)cc2)c1O 100248107 WCIZVSDBKLDLCV-OKCVXOCRSA-N 457.492 7.650 30 40 JKEB O=C1/C(=C/c2ccc(I)o2)S/C(=N\c2ccccc2)N1c1ccccc1 101010757 FIBNMYSEAXAQLY-PJICLEDRSA-N 472.307 5.693 30 40 JKEB CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)ccc1OC 101284440 BRYQDCBZUGMBPI-FQEVSTJZSA-N 477.403 5.242 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)sc2c1 102771538 WDXQDGJEOQSLJQ-PMLJWHLSSA-N 488.590 5.616 30 40 JKEB CCOc1cc(C)c(/C=C2\S/C(=N\c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1C(C)C 110720883 YAKDETKNADIJTE-WBYAUDGUSA-N 452.576 5.538 30 40 JKEB CN(C)c1ccc(/C=C2\S/C(=N/N=C/c3ccc(N(C)C)cc3)N(c3ccc(O)cc3)C2=O)cc1 222227811 IKYPRFWEBOBMFW-OWYIAPTBSA-N 485.613 5.035 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N/c4ccccc4)N(CCOC)C3=O)cc2[C@@H](C)CC1(C)C 223580705 RREMNNRHBQKNQB-VKDJSYMHSA-N 477.674 6.358 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C\c1ccc(OCc2c(F)cccc2Cl)cc1)CCCC3 408600563 DJHXNCCSTILMAR-NVJOKUIPSA-N 467.953 5.591 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1 408870756 WTJJMVRIWGCJCB-CFRMEGHHSA-N 492.431 7.196 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 408899656 VFRSWJRQXJXAAO-UHFFFAOYSA-N 463.961 5.629 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1C 408910280 GROYOAWHMMEMGE-HDKKRFQTSA-N 496.224 5.713 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1C 408912950 OTXHBPYTFIITCS-HQAJQCFLSA-N 478.617 7.215 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OCC 408928103 ZLCGDDCAHHCZTC-UHFFFAOYSA-N 472.025 6.351 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 408932080 SWDXLDMHAPUIKN-STBIYBPSSA-N 493.991 5.262 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CC)C2=O)c1C 408959895 HSQVSGZONXHNIQ-KSVGNYRWSA-N 473.642 6.597 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N\c1ccc(C(=O)O)cc1 409059784 XJPVHVCBVAMECZ-XHFTXJRRSA-N 493.497 5.186 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(N4CCCCC4)cc3)c2C(=O)Nc2ccccc2)C1 409061736 GYPDRJFESNSULI-QQTCJNNMSA-N 499.724 7.892 30 40 JKEB O=C1/C(=C\c2ccccc2OCc2ccc(F)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 409087764 ZNXXQINGIWCPPP-BXZFMNKHSA-N 480.564 7.213 30 40 JKEB Cc1ccc(COc2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc2)cc1 409091640 QYNJYODINHSLFE-LJUMEUDFSA-N 484.621 6.788 30 40 JKEB CCN1C(=O)[C@@H](Cc2ccc(OCc3ccc(C)cc3)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409142082 AXMQOPSUYVHDNZ-HNECCPCKSA-N 490.625 5.785 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 409214638 YVXCKSFVJLNHNR-RWPZCVJISA-N 464.790 7.894 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409276783 WKGNNXCLJXPITF-KRWDZBQOSA-N 471.944 6.523 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(C)(C)C 409288803 JHQMQWXCHPJQNT-UHFFFAOYSA-N 487.644 6.488 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Sc1ccccc1 409314413 KLMKEMLVFGXLGT-KRWDZBQOSA-N 492.442 6.706 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)S2)c1 409378584 QFEWUBHMBIXHRL-XKZIYDEJSA-N 495.963 5.697 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)c(Cl)c1 1531278168 SFWTWTCKLHVYAR-QQUGTJAQSA-N 453.167 5.862 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c(OCC)c1 1531283259 QJURUXDHTZHLOL-DHRITJCHSA-N 492.801 5.445 30 40 JKEB COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)cc1 985518 FGQPHLLMLBCMCK-UHFFFAOYSA-N 499.607 6.314 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C 1103639 GLZPKTMGPGPFCI-QHCPKHFHSA-N 462.933 5.221 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccccc3)CC2=O)N1 2057973 ZCLMLLJGGQCWRU-DLLPINGYSA-N 491.631 7.077 30 40 JKEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)cc1 2195617 LRGKJKXZDKJLNG-MHZLTWQESA-N 496.636 5.436 30 40 JKEB CCOc1ccc(C2=C(/C=N/c3ccccc3OC)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 2266488 DQCLKFUNHLAFMG-FPDMBJSUSA-N 479.551 7.571 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)sc2c1CCCC2 3292791 HUKYWEALDNDFFZ-UHFFFAOYSA-N 495.649 6.132 30 40 JKEB C=CCOc1c(Br)cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1Br 3771140 ZVBCKPSBPZJHRL-UHFFFAOYSA-N 488.172 5.022 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1ccc(F)cc1 8384609 DEOKWHXNDJTPLQ-BJUXRVGASA-N 452.338 5.279 30 40 JKEB COc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2)cc1NC(C)=O 8400114 PWFGMRLPVJIPAH-VMCVTNGESA-N 474.560 6.992 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8894258 XVSCYWGVVYWNQM-FQEVSTJZSA-N 475.482 5.143 30 40 JKEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 8951408 KKJQHXPUQNZHQM-HPMPDSITSA-N 499.445 5.698 30 40 JKEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1 9415302 PCJQNDFRZUNYMA-NRFANRHFSA-N 459.571 5.025 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccc(F)cc1 12599428 ULLPOPJUHAYJPJ-UHFFFAOYSA-N 484.000 5.892 30 40 JKEB O=C(O)COc1ccc(/C=C2\CC(c3ccccc3)C/C(=C\c3ccc(OCC(=O)O)cc3)C2=O)cc1 13056593 CKPKQPPVFGPLAE-KOJZRSEWSA-N 498.531 5.227 30 40 JKEB Cc1cccc(/N=C2\S/C(=C\c3ccc(Br)s3)C(=O)N2c2cccc(C)c2)c1 15018384 VBAMYTGHEGGJDO-ZZSQQICMSA-N 469.429 6.936 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1OC 15945579 GJAFDNHSYLPRTH-HJHSVFMCSA-N 476.642 6.919 30 40 JKEB CCO/C(=N\c1ccc([N+](=O)[O-])cc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1 17139519 WZDPFBFZUCBVPX-ORIPQNMZSA-N 468.578 7.344 30 40 JKEB O=c1oc2ccccc2c(NC2CCCC2)c1/N=C(\O)Nc1ccc(Br)cc1F 28048927 RHAVCNSOVOARTB-UHFFFAOYSA-N 460.303 5.707 30 40 JKEB CN(C)c1ccc(/C=C2\S/C(=N\N=C\c3ccc(N(C)C)cc3)N(c3ccc(O)cc3)C2=O)cc1 32598114 IKYPRFWEBOBMFW-RWKMNMPCSA-N 485.613 5.035 30 40 JKEB Cc1cc(C)c(/N=C2\[C@@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2ccc(F)cc2)c(C)c1 71405904 XEVCNSYMTAALKX-JNWXKXLUSA-N 477.693 7.434 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(NCCCCC)nc3ccccn3c2=O)SC1=S 97946589 GDTBHXSZIPJVCQ-ZZEZOPTASA-N 486.707 5.858 30 40 JKEB O=C(/C=N/c1cc2c(cc1Br)-c1ccccc1C2=O)c1ccc(Br)cc1 100183610 LTFJRMQAOJNKPG-BHGWPJFGSA-N 469.132 6.008 30 40 JKEB CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(OC(=O)c3ccccc3)cc2)C(=O)C1 100499559 LLOOGCUEOKPLRT-RUZDIDTESA-N 488.580 5.765 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OC 101014892 UUCBKCLWGAMVOL-GFXBCDTMSA-N 479.664 5.889 30 40 JKEB COc1ccccc1N1C(=O)C[C@@H](Sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c2C#N)C1=O 215681052 VTXAHCWHJFSWKN-HSZRJFAPSA-N 489.984 5.584 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccccc2C(=O)O)o1 408720478 QXSJKIFGEWTIPA-NDEPHWFRSA-N 463.533 7.108 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(C)c3)c2-c2ccccc2)cc1 408730440 GHFDQZJIDARWEF-STKMKYKTSA-N 470.572 7.657 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(OCC#N)cc3)C(=O)N2c2ccc(CC)cc2)cc1 408845653 GYISPGGKLMQHSD-GWVUPHRNSA-N 467.594 6.522 30 40 JKEB C[C@@H](Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1)C(=O)O 408850013 CTEXEEQNOBBUSB-DHYUORNGSA-N 450.560 5.475 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 408892946 AXOPAOCUJWXYCX-UHFFFAOYSA-N 475.497 5.310 30 40 JKEB COC(=O)c1ccc(Cl)c(/N=C/c2cc(Br)c(Sc3ccc(C)cc3)o2)c1 408908387 CDNHOXVSYCUFHJ-FOKLQQMPSA-N 464.768 6.692 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)N1CC 408930506 XXPRXCFVAXAJBW-DBPHPPTCSA-N 475.954 5.148 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4)c(Cl)c3)S2)cc1 408953518 QEOUEHDDPHUIMD-HYARGMPZSA-N 499.419 6.863 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cc(Cl)cc(Cl)c3O)sc2-c2ccccc2)cc1C 408976116 PEUSXIKVZWZDPV-UVHMKAGCSA-N 468.409 7.552 30 40 JKEB O=C1/C(=C/c2ccc(Sc3ccccn3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 408987458 BCHVDDRQLQAXRY-XACXCUCSSA-N 461.612 6.763 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CC(C)(C)CC2=O 409046425 KDVVPEFTRQPCSS-UHFFFAOYSA-N 462.417 6.405 30 40 JKEB O=C(O)c1ccc(COc2ccc(/C=N/n3c(S)nnc3-c3ccccc3)cc2Cl)cc1 409060967 XKEOLISTDZXNGT-DHRITJCHSA-N 464.934 5.047 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409066579 NLTRAYMLIILZKS-KEBDBYFISA-N 485.359 5.131 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC 409071683 HWOAJJCZOKEXEC-XMHGGMMESA-N 480.948 5.007 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2ccc(C)cc2)c(Br)c1 409091799 UWDAZGOXOOKBSR-CHHVJCJISA-N 465.141 5.415 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OCC)c1OS(=O)(=O)c1ccccc1 409111247 BPWJCUGQCGCBBR-UHFFFAOYSA-N 472.006 6.155 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 409127374 CLSPXEMIZPNDFG-BKUYFWCQSA-N 493.928 5.228 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccc(C)c(C)c4)N(CC)C3=O)o2)c1 409161497 YDOXTVOASOKSOM-KVFPXDIISA-N 474.582 6.364 30 40 JKEB CC[C@H](C)Oc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409198904 AGBSZAFBIILRES-OSMDJJLVSA-N 469.445 5.724 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)C2=C1CCCC2=O 409223721 IEWAQBCMESHDNQ-UHFFFAOYSA-N 490.987 5.401 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCc2cccc(F)c2)S1 409229952 WDZMIRKEFAPNJI-LPYMAVHISA-N 452.938 6.258 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Cl 409235520 BTIAGLOVTMUJSW-LICLKQGHSA-N 451.762 5.859 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCCC1 409298684 NUTCWFMNUNPUKY-UHFFFAOYSA-N 483.454 6.262 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)C 409298765 OGHVPTZSQUFERY-UHFFFAOYSA-N 492.801 5.614 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)=O)c2ccccc12 409318823 ZWGBHLIFTKKTDW-CQSZACIVSA-N 465.351 5.170 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC)CC[C@]4(C)[C@@H]3CC[C@@]12C 504153077 RYQULPXHTIMWNN-HDYYXZQOSA-N 456.755 9.028 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(Cc2ccccc2F)c2ccccc12 1531385803 YJBODLSKNBOGIW-KCSSXMTESA-N 472.523 6.088 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 797901 ACLRDTYARXECRZ-XMMPIXPASA-N 455.485 5.146 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 870776 ZQODHEJCJCMZJC-PFBLUPFPSA-N 479.573 5.309 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2ccc(Br)cc2)c1O 1028013 ATMJMKDZXWFASW-CNHKJKLMSA-N 463.951 5.439 30 40 JKEB Cc1ccc(/C=N/c2cc(S(=O)(=O)c3ccc(O)c(/N=C/c4ccc(C)o4)c3)ccc2O)o1 1445218 IHIDYLLEVZZDRX-BKHCZYBLSA-N 464.499 5.235 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)ccc1OC 2196083 OGJGNCIWYMFYPJ-UHFFFAOYSA-N 455.562 5.571 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1cc(C)n(C)c1C 2625187 XVDAETYNKNVAHY-UHFFFAOYSA-N 472.614 5.640 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@@H](C)c3ccccc3)N(c3ccc(F)cc3)C1=O)S2 4106368 ZRAPDXPZQMVBGG-HYYKIUDFSA-N 491.613 6.443 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 6137199 VVJDKDFGSLCBIR-JOCHJYFZSA-N 457.357 5.609 30 40 JKEB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 6195936 MAYRQAKTWFSCRH-VWLOTQADSA-N 460.574 5.342 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC 8384220 KCBMUNNTQFGYET-QHCPKHFHSA-N 481.570 5.697 30 40 JKEB N#Cc1cc(Oc2ccc(-c3cnc4ccccc4n3)cc2)c(-n2nnc3ccccc32)cc1C#N 8450253 WCLLEIROPGQJBW-UHFFFAOYSA-N 465.476 5.566 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C1=O)cn2C 8990712 SEHNBVDNARSZGU-JHCKZZKFSA-N 451.478 5.422 30 40 JKEB CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2cc(Cl)ccc2Cl)S1)c1ccccc1 9059186 IHNUYFMILWSBNL-VXIMLZEYSA-N 477.417 5.504 30 40 JKEB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 9207528 KYOGOMGQRRYVHM-UHFFFAOYSA-N 488.592 5.038 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2c1ccccc1 9483161 ZDKYXOPDRBZXTN-NDEPHWFRSA-N 486.015 6.595 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cccc(F)c3)sc3c2CCCCC3)c(OC)c1 9907623 JRDRVCTVTICPDX-JFLMPSFJSA-N 452.551 6.176 30 40 JKEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccs2)n1Cc1ccccc1 12817703 QEEQDMAAUSYPLS-UHFFFAOYSA-N 481.628 5.039 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(Cl)c1 13804520 AVKWHCPKOWKJBJ-UHFFFAOYSA-N 476.989 6.308 30 40 JKEB CCCC/C(=N\N=C(/CCCC)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 16637446 HHEJJHMYUDJAKT-LBYUQGKWSA-N 472.676 9.594 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 16700807 BRVRBANEMLASGK-AREMUKBSSA-N 487.552 5.492 30 40 JKEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 32634621 ZBCMEGSKSKZLFJ-DUNUEDCNSA-N 493.050 5.088 30 40 JKEB C=CCN1c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2S1(=O)=O 33271902 RJEMCYFTNRDWAF-UHFFFAOYSA-N 458.461 5.319 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)c1 83316758 BBACVQNZUJYKGV-NHDPSOOVSA-N 457.382 6.630 30 40 JKEB CCCCCCCCCCCc1c2oc3ccccc3nc-2cc(Nc2ccccc2O)c1=O 85340919 XBYCLADVPDIGAS-UHFFFAOYSA-N 458.602 7.815 30 40 JKEB biogenic,in-vitro CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 100856169 HJRFDMLDMZDUCG-JWGURIENSA-N 493.616 7.851 30 40 JKEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102497731 QFVRXJWLZSUWAF-HOGKFDNTSA-N 490.512 5.079 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102542465 NYKZBYNLOMGAAH-MRJHHRETSA-N 498.988 5.447 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102698805 UQTQLMYXPAYHEO-NHFXJNLRSA-N 494.569 5.279 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 102699864 AQYBTLVKNIJGNC-YDJIHCHBSA-N 473.312 5.233 30 40 JKEB CCOc1cc(/C=C2\CC/C(=C(/O)C(F)(F)F)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 105570638 PEOOBEXDZKDNBE-SWWYLKJPSA-N 487.301 7.092 30 40 JKEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 145520679 JIHRQWGJHYWWGB-RYOBIWAXSA-N 494.591 5.023 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702595 LCHIVVZXHVRCJK-QFIPXVFZSA-N 457.954 5.132 30 40 JKEB CCOc1cc(/C=N/c2ccc(C(C)=O)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 408734248 LYNOIKOFXPSMFZ-RWPZCVJISA-N 477.969 7.126 30 40 JKEB O=C1c2ccccc2C(=O)N1/N=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 408741835 SGDFPXJFVMTZMP-RUMWWMSVSA-N 467.528 6.441 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OCC)c(OCC)cc1Cl 408846668 YECHFBGBMIPWHF-JOCHJYFZSA-N 467.949 5.269 30 40 JKEB C=CCc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc(OC)c1OCC(=O)O 408852074 HVBSLZHOLNZOFS-CVKSISIWSA-N 478.526 5.697 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1Br 408864360 UULPREWAIDUZRK-JAQKPBQMSA-N 485.447 6.640 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(C)C)c3ccccc23)S1 408873747 WQRKQMLPUAPJTL-FMCGGJTJSA-N 450.991 6.728 30 40 JKEB CCCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 408894038 DCWLZRNVHXSAEH-UHFFFAOYSA-N 461.352 5.375 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408906981 FOYMTQVZTNWWCM-HYXNHMAPSA-N 469.585 6.761 30 40 JKEB N#Cc1ccc(COc2ccc(Cl)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1 408969095 HILYUAJHLBYUTO-BKUYFWCQSA-N 481.861 6.139 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCc1ccccc1 408985068 UVFJFZXUIGOUGH-HAHDFKILSA-N 486.955 5.622 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)C1=O 408999163 SUXSJFZOUBWINJ-ULJHMMPZSA-N 487.577 5.818 30 40 JKEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(F)cc3)cc2)C2=C1CCCC2=O 409069605 LVWFHOJZLQAOGI-UHFFFAOYSA-N 489.543 5.293 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(Cl)c2)C2=C1CC(C)(C)CC2=O 409073304 GULJNLCDKKCNIH-UHFFFAOYSA-N 471.981 5.119 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)cc1 409139408 AGEODCGJZHRCNI-FMCGGJTJSA-N 455.564 5.556 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(CCOc4ccccc4)c4ccccc34)c2C#N)C1 409214234 WSQBYJLODRVIOP-ANRZLXOVSA-N 481.665 7.555 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)cc1 409278741 DZLRBPDCIOUIHC-UHFFFAOYSA-N 490.401 5.918 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)c(N2CCCC2)cc1C 409310063 PSFLQPYTZJWPSN-UHFFFAOYSA-N 467.411 5.211 30 40 JKEB O=C1C(=Cc2cn(Cc3ccc(I)cc3)c3ccccc23)C(=O)c2ccccc21 409389847 AUCVXIIMPMQSOV-UHFFFAOYSA-N 489.312 5.757 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)[C@H](C)CC)C2=O)cc1 585680393 TVGBEGBNYIJFAJ-HYAKAWLISA-N 463.665 6.126 30 40 JKEB C[C@H](C[C@H](O)[C@@H]1OC1(C)C)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1 2060990604 GBJKHDVRXAVITG-CIQBGJJDSA-N 472.710 5.840 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)no1 1413392 CHLWXJSAMDPHEA-FQEVSTJZSA-N 454.885 5.548 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1C 1469766 VOTXOORHPXFQSK-SANMLTNESA-N 470.569 5.691 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(CC)CC)cc1 2031116 SPHYDLAJVRRAKZ-VWLOTQADSA-N 452.639 5.870 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2437555 OWNVIPVYNCLNOZ-UHFFFAOYSA-N 470.495 6.302 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nc2scc(-c3ccco3)c2c1=O 2634128 DKQLDZKBLXJCQD-INIZCTEOSA-N 497.642 5.505 30 40 JKEB CC[C@H](C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(C#N)c3)c3ccccc3n2)cc1 3365824 JYBJAEXZFKOUCN-IBGZPJMESA-N 463.537 6.082 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 6077129 MHNPUWJLVDNWMQ-NDEPHWFRSA-N 487.521 8.428 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc(Cl)cc1Cl 9186733 WDZAACISMSCNDH-FQEVSTJZSA-N 483.317 6.699 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O 9215600 VYESOWNTILPWLL-MTJSOVHGSA-N 471.292 5.846 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc23)C1=O 9329797 XJCTXFAENBGQJR-IOYLVGNBSA-N 475.614 5.881 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 9333766 ODDXIWMRMNBDGL-QFIPXVFZSA-N 491.341 5.190 30 40 JKEB Cc1cccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@H]2c2ccc(Br)cc2)c1 9370696 ZUTCELHSSIETLZ-BFEXVFPXSA-N 474.354 5.940 30 40 JKEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1 9647943 YSZPNLCDVFSIRK-UHFFFAOYSA-N 489.420 5.349 30 40 JKEB Cc1ccc(/N=C2\SCCCN2C(=O)c2ccccc2SCc2c(C)noc2C)cc1Cl 12548968 IAIVRURFEFGDAQ-LCUIJRPUSA-N 486.062 6.812 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1C 14081847 PKOHFZHKLREQLL-UHFFFAOYSA-N 461.616 5.602 30 40 JKEB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 15016125 VGMPEYPCFUBGSB-SOFYXZRVSA-N 451.729 5.031 30 40 JKEB Cc1ccc(C(=O)C/C(=C\C(=C2\Cc3ccccc3C2=O)c2ccc(C)cc2)c2ccccc2)cc1 16291750 CCOIYUCNDDTLGR-NEQQDJKSSA-N 468.596 7.853 30 40 JKEB Nc1nc(N2CCCCC2)nc2c1[C@H](c1cccc(Oc3ccccc3)c1)C1=C(CCCC1=O)N2 20635485 KDSJCRCDPKIFAA-HSZRJFAPSA-N 467.573 5.406 30 40 JKEB CCc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 21722858 IWRCJVCFTXMAST-VWLOTQADSA-N 464.612 5.680 30 40 JKEB O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 32106245 ICUUOERWYGBKHB-OUKQBFOZSA-N 470.326 5.730 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1O 32114616 XJGUGTDZEZZLSX-MZJWZYIUSA-N 493.357 6.611 30 40 JKEB C=CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)Nc1ccc(OC)c(Cl)c1 35682613 VLFAQKVCSYYJJJ-UHFFFAOYSA-N 493.814 5.056 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc(C)c1[N+](=O)[O-] 59240955 ASJPKEUFIURACE-LJQANCHMSA-N 454.313 6.426 30 40 JKEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)S2)c1 59679159 YPFDQLSJEUFTPB-MOSHPQCFSA-N 452.377 5.748 30 40 JKEB O=C(Oc1ccc(Cl)cc1Cl)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576107 ZUWZGEJUGTZUFF-QMMMGPOBSA-N 475.037 5.934 30 40 JKEB CCC(C)(C)C[C@H](C)CCSc1nc2c(c(-c3cccs3)c1C#N)CC/C2=C\c1cccs1 84721046 BUYHYBZAVQBVSU-MPSQLMGGSA-N 492.779 9.175 30 40 JKEB C=CCn1c(Sc2nnc(-c3ccccc3)c3ccccc23)nc2sc3c(c2c1=O)CCCC3 96305940 HNPQVTUQUKLTRC-UHFFFAOYSA-N 482.634 6.284 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 97953981 POPWRRRQQUHKNY-JOCHJYFZSA-N 478.054 5.519 30 40 JKEB CC/N=C1\S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1CC 100248935 BVZCPGLETPLIRM-CRUFNBOHSA-N 490.379 5.248 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 102484039 LIESFAVWWGYDQZ-ZHHPLPSFSA-N 462.933 5.146 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(CC)cc2)cc1C 102491476 FBURRNZAZGAXKX-CJJGVWJISA-N 478.633 5.110 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 102580653 IBNYBJIDOIQODN-HOGKFDNTSA-N 478.342 5.474 30 40 JKEB CCOC(=O)c1c(/N=C\c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)sc2c1CCCC2 102658621 SRIFLMADXBSYJW-FDVSRXAVSA-N 479.642 7.182 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102713899 YGSUUHOIPAJADG-IUKMQXEJSA-N 482.605 6.608 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCOC)cc1 102728756 VAEAKWRRAPVYLA-TXTDGAROSA-N 499.607 5.595 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OCC#N 103583385 DEYRKCZRLPIKAU-QRQIAZFYSA-N 465.619 5.741 30 40 JKEB CC(/C=N\Nc1ccccc1)=N/N=c1\scc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 104265553 GHPDTQCBBSFJKL-YZINJSSWSA-N 480.424 6.887 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 107903113 VEHANXJEPXCDQW-AWEMVETFSA-N 480.564 5.349 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1 408740807 IEVRHLZBEWTGPC-WOJGMQOQSA-N 469.316 5.299 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1 408850323 LHUCBOXKVQONMI-CFRMEGHHSA-N 457.986 6.543 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 408911838 KRWYGZSACJCJKW-COBJSXJPSA-N 474.380 6.068 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(OCC)c2)C2=C1CCCC2=O 408925761 SWIOKLXRBYFQEQ-UHFFFAOYSA-N 485.624 6.488 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 409079010 JRPJTUGVWGTOQG-ZMOBYHMNSA-N 457.426 8.088 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 409090907 NNEMDNDPOAEOMU-UNOMPAQXSA-N 468.734 6.026 30 40 JKEB C=CCOc1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1OCC 409111890 CYAIHXPKFVKQNJ-UHFFFAOYSA-N 454.364 6.817 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc1 409154892 LCILQKYFOINDOH-BUVRLJJBSA-N 486.549 6.012 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409192250 AFTHNPFSXWVRJM-VCHYOVAHSA-N 480.767 5.917 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)cc1 409200657 JGUXHDMLNHSRTJ-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1 409216704 KHHUYUJUQHEBKZ-ZMOGYAJESA-N 471.853 6.107 30 40 JKEB Cc1ccc(NC(=O)COc2c(Cl)cc(/C=N/c3ccc([N+](=O)[O-])cc3)cc2Cl)cc1 409227304 ZDRQKUXSQDATJV-BRJLIKDPSA-N 458.301 5.978 30 40 JKEB Cc1ccc(Cn2c(C)c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c3ccccc32)cc1 409288408 HCICUXLDLVHGOZ-UHFFFAOYSA-N 488.635 6.946 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1 409290339 SFNUGYDMZBOSBG-UHFFFAOYSA-N 475.464 5.391 30 40 JKEB CCCCCCCn1c(NCc2cc(Br)cc(Br)c2O)nc2ccccc21 1905752 FQWAPWFXOLJZRU-UHFFFAOYSA-N 495.259 6.849 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1cccs1 2192154 FQUFOGSHJROMEC-UHFFFAOYSA-N 488.660 5.040 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4 2294539 XYXFZVZOFGFYKH-UHFFFAOYSA-N 468.648 5.655 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2448951 OXGIPGKXZQPKCS-NRFANRHFSA-N 478.957 5.834 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)c1C 2619950 LCGFGZPNCFUWLX-HXUWFJFHSA-N 471.026 5.357 30 40 JKEB CC(C)(C)c1ccc(OCc2n[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)cc1 2684303 ARQKADIUVGSAHN-UHFFFAOYSA-N 453.006 5.310 30 40 JKEB Fc1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Cl)c(Cl)c5)o4)ccc3o2)c(Cl)c1 3113561 UMVPAZQOSVHRLE-XKJRVUDJSA-N 485.729 8.605 30 40 JKEB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3sc4c(c3C#N)CC[C@@H](C)C4)o2)cc1Cl 8831554 SXYPTRHHVZWWGZ-GFCCVEGCSA-N 470.019 6.093 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2F)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 8857112 ROXAIYWAASHHJD-YAJIUUFBSA-N 451.425 5.067 30 40 JKEB Cc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CC(C)(C)C3)c1 12462755 FUIZVHNIOPFDOC-NRFANRHFSA-N 472.654 6.751 30 40 JKEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 12529206 RPYSLSZJAQBKOD-BZZOAKBMSA-N 452.580 5.109 30 40 JKEB Cc1cccc(C)c1/N=C1/S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1CCc1ccccn1 13139058 PXLJBPCMMZGZLH-FJURDNPXSA-N 486.641 5.518 30 40 JKEB CCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc2ccccc12 13756707 YEMDLXNUTYJNKA-BTGFMZRZSA-N 457.624 6.780 30 40 JKEB C/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1c(C)nn(Cc2ccc(F)cc2)c1Cl 15981255 XYTLSATVQFUVOF-LDIVTLRASA-N 457.937 5.114 30 40 JKEB N#Cc1ccc(/N=N/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)c(C#N)c1 16491809 QDNBJARPQSNDKC-QNEJGDQOSA-N 475.577 7.077 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 19770887 DDVRRJZOCQWIET-AVRWGWEMSA-N 481.976 5.282 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(O)cc2)cc1 19881012 FYZRAKPJTBWNPF-HRFSGMKKSA-N 473.569 5.248 30 40 JKEB N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20358764 CCHNZKUZTLYGQJ-UHFFFAOYSA-N 470.576 6.278 30 40 JKEB Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1Cl 33317844 NIYUAVCNNHCUND-UHFFFAOYSA-N 463.006 5.204 30 40 JKEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(C)c(Cl)cc4OC)CC3)c2c1 44167715 KWPXGGBMYBHTRQ-UHFFFAOYSA-N 478.980 5.331 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)c(Br)c(Br)c1O 59433535 MLYRQNCQKBSHBS-MDWZMJQESA-N 498.196 5.126 30 40 JKEB O=[N+]([O-])c1cccc(/C=C2/CCC(/C=N/Nc3ccc4ccccc4n3)=C2N2CCOCC2)c1 84595123 WOQSTGXPGFUMOW-QYJOCINESA-N 455.518 5.004 30 40 JKEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 101313614 MDMPZMATCVIYMW-YFVVEFNMSA-N 495.575 5.239 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1 102496596 ZRDSIKOPQATZES-SELCWUDQSA-N 481.486 5.031 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 102690334 VKVTXRRYDVYQSH-JBCNATCCSA-N 481.346 5.495 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 102930651 PTEYJNTZDBELLY-HOGKFDNTSA-N 492.503 5.600 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102932804 DWQVJWWNQXPZSZ-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB O=C(OCCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 169795706 IKHDABVSOCUBDU-UHFFFAOYSA-N 468.181 5.976 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1cccc(Br)c1 408702821 SSAPPPAPQRFYSN-MDRMPYQZSA-N 484.390 5.242 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)ccc1OC 408705619 KCESNXJFVGRLCN-UHFFFAOYSA-N 470.978 5.439 30 40 JKEB CC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408731588 LZALOHKOUCWKPV-QFIPXVFZSA-N 451.866 5.642 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1OCc1ccc(Br)cc1 408845875 LYRAKHBHAUVFTO-MSXFZWOLSA-N 499.321 5.907 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)cc(Br)c1O 408909943 FROMPQVUEWFDLY-NKMCWBCSSA-N 489.435 6.264 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OCC 408919746 BWZBCSHOONSJAM-UHFFFAOYSA-N 475.629 5.803 30 40 JKEB O=C(Cn1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c2ccccc21)Nc1ccc(Cl)cc1 408933741 KLLRJZYPYSBCLN-DBFSUHOCSA-N 470.882 6.398 30 40 JKEB FC(F)(F)c1ccc(N/N=C\c2c(OCc3ccccc3Cl)ccc3ccccc23)cc1 408942279 XETOHJWFGMKLKG-MNDYBZJGSA-N 454.879 7.537 30 40 JKEB Cc1cccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)c1C 408975800 NTLIJSKABZEAIN-OTDFFUQNSA-N 482.583 6.257 30 40 JKEB O=C1NC(=Nc2cccc([N+](=O)[O-])c2)S/C1=C\c1ccc(Sc2nc3ccccc3s2)o1 408993290 VLHVXNPKITUSRO-BOPFTXTBSA-N 480.552 5.840 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409068345 SEVAESUQPDVZOX-XDHOZWIPSA-N 474.376 5.567 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1cccc(Br)c1 409077783 GUEAGGKRTQIAKN-ZMOGYAJESA-N 482.359 5.733 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 409086346 QKSUDRRQHCCRPP-GATIEOLUSA-N 496.854 6.772 30 40 JKEB CC(C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 409108814 WFKRPFHHFHZFIV-ZMOGYAJESA-N 486.549 5.278 30 40 JKEB COc1ccc(C(=O)Oc2ccccc2C=Nn2c(-c3cccc(C)c3)nc3ccccc3c2=O)cc1 409126001 ANVLXDPPXVIQSR-UHFFFAOYSA-N 489.531 5.482 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409199261 AWSUOJBXWPTZHQ-MZJWZYIUSA-N 485.809 6.741 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C(=O)N1C(C)C 409200018 FKCAPXHEMZLMBF-OTGHIUSUSA-N 468.362 6.251 30 40 JKEB COc1ccc(/N=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(Br)c2)cc1 409210639 JVKUKIGBJYWWKS-AFUMVMLFSA-N 453.336 5.534 30 40 JKEB CCc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)cc1 409212213 QBZHFQVOZHRGJT-VULFUBBASA-N 458.783 7.003 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1 409213614 UOQXIMXRQMULSU-MYVOUCEISA-N 487.463 6.426 30 40 JKEB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)c1 409233984 VETKWQJJZGSLSE-FSJBWODESA-N 492.362 5.845 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccccc2)c(Cl)c1 409285099 VIZOLNWEFNLAMR-UHFFFAOYSA-N 471.988 6.559 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)CC 409297868 LJBCDTUMWGEWPP-ZDUSSCGKSA-N 462.775 5.434 30 40 JKEB C=CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409302140 FIQABDDHPAEGIY-UHFFFAOYSA-N 494.429 5.438 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCCC2)cc1F 409313851 RBVFLIPWDDZNKD-UHFFFAOYSA-N 497.412 5.828 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)=O)ccc2ccccc12 409316047 KPVNBHDQUDLHMW-HNNXBMFYSA-N 492.373 5.633 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)cc1OC 409341227 ADXLUMSXKPLDEU-LDADJPATSA-N 474.401 5.184 30 40 JKEB COc1cc2cc(C#N)c(SCC(=O)N(c3ccccc3)c3ccccc3)nc2cc1OC 1355213 CFJGLLVQMDQXJY-UHFFFAOYSA-N 455.539 5.581 30 40 JKEB Cc1ccc(S(=O)(=O)C2=C(N)OC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)cc1 1402114 PKDAILXJQUONRU-FQEVSTJZSA-N 457.979 5.007 30 40 JKEB CC(C)(C)c1ccc(CSc2nc3ccc(/N=C/c4c(O)ccc5ccccc45)cc3s2)cc1 3094831 UFZAPJYEOADONY-OCSSWDANSA-N 482.674 8.496 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 4061882 GPLVHYRROOCLFI-SANMLTNESA-N 481.633 5.964 30 40 JKEB Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1C(F)(F)F 8687577 OJMMDJVOLZFCLW-JFLMPSFJSA-N 472.540 5.120 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(C)c2)c1 8715760 GARCEIWWOYNPAD-HSZRJFAPSA-N 463.917 5.449 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 8856873 RMQMQOHQOAMJMT-YIGGXCJMSA-N 467.925 5.143 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9312700 UWBJXZZQBFUSGB-NRFANRHFSA-N 495.329 5.093 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)cc1 10059706 YLVGXNSYWBDKEP-GDLZYMKVSA-N 475.569 7.081 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C(\Cc2ccccc2)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 12376025 ROMKGHAXECHKFK-AZPGRJICSA-N 452.470 6.229 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1C[C@@H](C)C[C@@H](C)C1 12537701 CKLNJAHNCYTPAQ-OYRHEFFESA-N 476.646 5.307 30 40 JKEB COc1cc(OC)c(NC(=O)[C@H](Sc2nc(C)cc(C)c2C#N)c2ccccc2)cc1Cl 13208335 PSTMVFDTUILAON-JOCHJYFZSA-N 467.978 5.713 30 40 JKEB O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)c1sc(=O)[nH]c1S2 16779012 PSRZGLYNKMYULP-KRWDZBQOSA-N 488.502 5.176 30 40 JKEB C=CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 19804677 BCVGIVIXOKVRQG-NRFANRHFSA-N 465.933 5.045 30 40 JKEB CC(C)CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20635477 PEAAWINVWKXCFY-QFIPXVFZSA-N 461.610 5.039 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 22611860 YNJNIHHCBSBPQD-SANMLTNESA-N 475.585 5.441 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 24080936 XZPOMSFPDCVQKA-SANMLTNESA-N 478.633 5.437 30 40 JKEB N#Cc1c(C(F)(F)F)cc(N2CCN(c3ccc(Cl)cc3)CC2)n2c1nc1ccccc12 32609546 MYUOBBRPXROVFD-UHFFFAOYSA-N 455.871 5.358 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccccc4)cc3)n2)c(Cl)c1 33377770 IWWCVOYYUKANRZ-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 44858919 HRLATXNLJQULIR-SANMLTNESA-N 468.601 5.973 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@H]5[C@]4(C)[C@H]4O[C@H]4[C@H]23)C1(C)C 59213759 QOGCRIPTNFPMGC-YGEHHLFGSA-N 482.749 7.727 30 40 JKEB biogenic CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1nc2ccccc2s1 100006084 YQICJMYIJPXOAL-ULJHMMPZSA-N 452.952 5.264 30 40 JKEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N\c2ccc(Cl)cc2)S1 100142811 QNEBLEQEBQACIC-CVRXZBCSSA-N 481.980 5.682 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O 100322957 IRSNMXQBKBYWLF-NBACZYTGSA-N 493.629 5.087 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1 102527572 DATMVNBUGMXGCM-CJJGVWJISA-N 489.543 5.171 30 40 JKEB COc1ccccc1-n1c(=S)n(-c2ccccc2)s/c1=N\C(=N/c1ccccc1)c1ccccc1 102628263 NKUAGEUAGNURRZ-MIFGFRIJSA-N 494.645 6.747 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)cc1 102930901 ZDVADZBKOHBRTB-COUQNMRISA-N 454.551 5.848 30 40 JKEB CN1/C(=C\C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)C(C)(C)c2ccccc21 102939687 KLHMAOGMBDDLBJ-IWIPYMOSSA-N 468.525 5.260 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)cc1 118924477 GPJHJVPMQNVLFT-LZTZMLBVSA-N 486.718 6.670 30 40 JKEB Clc1ncnc2c1s/c(=N/C(=N/c1ccccc1)c1ccccc1)n2Cc1ccccc1 226851296 INURPHRTQNVXIU-WHLDULIRSA-N 455.974 5.874 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccccc1C#N 408595026 VJKHFPUGMRHXMN-CCVNUDIWSA-N 476.330 5.331 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c(C)n1-c1ccccc1 408741391 PNDVERUKAHCAHO-ZCTHSVRISA-N 467.638 6.715 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)c2C)cc1 408780533 CYXKTABTLSSFFW-AGJGHCONSA-N 477.633 7.207 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccccc1 408869069 PCEOTZGOHNQUEI-OCDNKITHSA-N 450.560 5.333 30 40 JKEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OC(C)C)c(OC)c2)C2=C1CCCC2=O 408898182 PBJPZCMFDWQRJS-UHFFFAOYSA-N 488.024 5.586 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 408911487 JUJBIJXJGTVNRI-WEOUEGTISA-N 458.583 6.683 30 40 JKEB Cc1cc(C)cc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)c1 408947149 ZQRGQEYRBPKURH-BMLVBKOUSA-N 484.643 8.460 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc([N+](=O)[O-])o3)c2C(=O)Nc2ccccc2)C1 409076554 BKTBHNQQDNOYMA-XFRWHIHTSA-N 451.548 6.403 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc([N+](=O)[O-])cc1 409081094 JQJZIEXEJQCBGW-HUZSXYRPSA-N 460.603 6.837 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc(OCC#N)c3)c2C(=O)NCc2ccco2)C1 409086708 WJMFPZZEELVVHB-CLSXKXNXSA-N 475.614 6.075 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(C)C)c3ccccc23)C1=O 409132451 YAPHUFMDPRVBER-UCQKPKSFSA-N 460.599 6.149 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 409212099 OWTFZYCYITZDQM-ZMOGYAJESA-N 475.180 6.550 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409278547 GAFLFRXIRMARTQ-LLVKDONJSA-N 493.745 5.089 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC)c4ccccc34)cc12 409296074 HALPLFBCIXCUCQ-UHFFFAOYSA-N 475.504 5.862 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)oc(-c2ccco2)c1-c1ccco1 409378814 RYSOCAKFPKNXRF-UVHMKAGCSA-N 473.828 7.243 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 1531332122 GPTYTNGUPFWKDF-ZMOGYAJESA-N 481.306 5.162 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1C(c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccccc3)CC1=O)O2 974929 AAELFPNIHJJWMU-VXKWHMMOSA-N 478.544 6.013 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1 1409622 FMHIQCIVOOZAKF-XRHLQHRESA-N 458.583 6.067 30 40 JKEB CCCCCCCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 2027578 KPGPULODZKTUJM-HCXPYDJZSA-N 493.603 6.210 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br 2028975 BUMHRTRIVIAUKX-NRFANRHFSA-N 460.412 5.787 30 40 JKEB C=C(C)Cn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2349451 WTULGRSMDSLLSZ-NRFANRHFSA-N 499.680 6.364 30 40 JKEB CN1/C(=C/C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(C)(C)c2ccccc21 3277174 CFLMYEVNSQZEFB-WPWMEQJKSA-N 495.554 5.716 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1ccc(OCc2ccccc2)cc1 6077143 HBHNGWQCEHHOPY-PMERELPUSA-N 460.577 7.123 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c(C#N)cc2C1 8412911 LMRFMDCEWYQPNF-HXUWFJFHSA-N 485.678 7.026 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(CC)cc2)cc1 8440120 OZXWBGOAEHKFQW-HHHXNRCGSA-N 469.581 5.859 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CNCCc3c[nH]c4ccc(C)cc34)c3ccccc23)cc1 8757859 RHBCJHIWKXPQJK-HSBSSIIGSA-N 491.635 5.829 30 40 JKEB O=C(C[C@H]1S/C(=N/Cc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1 8771337 UVMUFUHYNBJKCG-YWFCIECYSA-N 482.609 5.239 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8817360 HSBXVNFBXOKTNJ-NRFANRHFSA-N 460.511 5.379 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1 8832419 UOVZNGLBUPOYCR-WXJAXGNASA-N 457.382 6.963 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9007591 RCQYHROAIBVGFW-QFIPXVFZSA-N 476.554 5.116 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(Br)c1)C=C1c3cc4c(cc3CCN12)OCCCO4 9043924 GTSSQBIJYQCGPL-FQEVSTJZSA-N 478.386 5.614 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C 9270676 MHKPRDRTDMKBED-LJQANCHMSA-N 452.601 5.902 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 13138067 CCNHGHNAQQUCRD-GXDHUFHOSA-N 459.889 6.006 30 40 JKEB Cc1ccc(NS(=O)(=O)c2ccc(NN=C3C4CC5CC(C4)CC3C5)c([N+](=O)[O-])c2)c(C)c1 14358588 FWTAGNJQQGMZFU-UHFFFAOYSA-N 468.579 5.236 30 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RWIRDKNBDBCARE-CGINZGNNSA-N 476.558 5.798 30 40 JKEB COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(/C=N/O)=C3Sc2ccc(C)cc2)cc1 100346475 WQVVAMOMNXRQGB-NDZAJKAJSA-N 466.606 7.371 30 40 JKEB CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1ccc(Oc2ccccc2)cc1 100545917 VBUHDRHBVKYSJG-LOIXAWJCSA-N 480.014 6.736 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C 102175352 BLSHUMBNZDPTEB-IUKMQXEJSA-N 474.532 5.186 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102875014 UEGOOWSSRFBBPK-KQAPWQHSSA-N 498.604 6.247 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccco2)C1=O)Nc1ccc2ccccc2c1 105757572 OQBTXYZWVYXZOM-SBGXGKRISA-N 473.529 5.732 30 40 JKEB CCNC(=S)N/N=C/c1cc(OC)c(OCc2cccc3ccccc23)cc1Br 108023047 FPBVSMJDRXBURC-DHRITJCHSA-N 472.408 5.008 30 40 JKEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408536852 STVAFMWJNXLGGC-VWGAXUEGSA-N 479.418 5.722 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2ccccc2c1 408560486 JCKWVIIUSSTLSF-UHFFFAOYSA-N 464.594 6.092 30 40 JKEB C=CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(F)cc1 408569506 JIUDMVNOMYUHLL-IBGZPJMESA-N 493.358 5.152 30 40 JKEB CCOC(=O)c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)c1 408739623 DHUGNGWVJPPTNW-GZZLJNBRSA-N 470.572 7.739 30 40 JKEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc(Cl)cc1Cl 408749241 MADPBITYZWLHEN-VGOFMYFVSA-N 475.138 5.490 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)OC)CCCC4)c2C)C(=O)N1CC 408772348 OGQFGISBERPRDH-ZFXQSPRUSA-N 471.648 5.133 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)c(C)n1-c1ccccc1 408880255 FSRTXMJJIBLBHW-BIEDDHLVSA-N 473.617 7.170 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(C)cc1 408886396 GTFGFNPMMHKLQJ-ZVHZXABRSA-N 450.451 5.235 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OC)c(OC)c2)C(=O)N1C1CCCCC1 408914350 UPUMCYSHBQACMG-UINIZAEWSA-N 450.604 6.203 30 40 JKEB C/N=C1/S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1C 408929608 LOFVJHJIKKXLMM-GWVBHJPQSA-N 451.773 5.213 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnc(C)s4)c([N+](=O)[O-])c3)S2)cc1 408993897 XVZCYTZESYYFIY-YVLHZVERSA-N 469.573 5.106 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O 409003602 TVRYBAKLFVTZHU-UQQQWYQISA-N 480.589 6.233 30 40 JKEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OC)c1OCCC 409063596 CUJOWZSOVVHIGE-UHFFFAOYSA-N 496.563 5.796 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409079390 JOZCJWAMXKFDGP-LSHDLFTRSA-N 477.216 6.261 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409090726 NZOJBBOWTQYXEN-CHHVJCJISA-N 496.111 5.015 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2C)cc(OCC)c1OCc1cccc2ccccc12 409112134 FAVKFMVSQKDICI-UHFFFAOYSA-N 451.610 7.775 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(OCC)c1OCC 409151415 BEXZVKYSGXJCMI-PXLXIMEGSA-N 494.613 5.504 30 40 JKEB Cc1ccc(/N=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)cc1Cl 409199391 CKDKFLVEZXEHRD-RWPZCVJISA-N 464.790 7.894 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1OCc1cccc(F)c1 409207888 CAUROLNMQLCZLL-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1ccc(Cl)cc1 409214896 YLTQVNVCYOLOBU-JFLMPSFJSA-N 472.810 7.393 30 40 JKEB COc1cc(Cl)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409275416 JIMKXLQDKNPYPM-UHFFFAOYSA-N 489.915 5.371 30 40 JKEB CC[C@H](C)Oc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1 409287526 WDTBKYHKTQVKMM-SFHVURJKSA-N 467.525 5.878 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409293799 JKXIAUCBASACPD-UHFFFAOYSA-N 480.612 6.299 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1O 409294282 BBEOBDKKRGPVJZ-UHFFFAOYSA-N 479.458 5.407 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(F)c1 409297411 LAJSMSQXDCPERK-UHFFFAOYSA-N 480.337 5.322 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OC(C)C)cc1C(C)C 409301828 BICHHYBAMBHAHR-UHFFFAOYSA-N 499.611 6.182 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC#N)c2ccccc12 409318092 WZKCUACWNJRVAA-HNNXBMFYSA-N 476.378 5.341 30 40 JKEB Cc1ccc(CSCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 409358857 HHCXIPPCHILNDT-UHFFFAOYSA-N 483.688 5.100 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409403787 MXWKODYCCUBWAJ-UHFFFAOYSA-N 457.917 5.010 30 40 JKEB COc1cc(C/N=C2/NCCCCCCOc3ccccc3Oc3ncccc32)cc(OC)c1OC 643570347 AHYYZTHFMWQTQT-UHFFFAOYSA-N 491.588 5.389 30 40 JKEB C=C(C)[C@@H]1CC[C@@H](c2ccc(Cl)cc2)O[C@H]1c1cc(Br)cc(OC)c1OCC(=O)O 2037879687 LMAYBTIESLCKGJ-LQBOVUBWSA-N 495.797 6.360 30 40 JKEB CC(/C=C/C(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=C\c1ccccc1 1626277 FGKMUICUBCAKMJ-RFBAJPLNSA-N 487.628 7.814 30 40 JKEB in-vivo C=CCOc1cccc([C@H]2Oc3nc(SCC=C)nnc3-c3ccccc3N2C(=O)CC)c1 2122487 BEXOWNJKYIKJKC-XMMPIXPASA-N 460.559 5.216 30 40 JKEB C=CCSc1nnc(-c2ccccc2)c2c(-c3ccccc3)n(-c3ccc(Cl)cc3)nc12 2181152 IKPRRFYZGNANQR-UHFFFAOYSA-N 454.986 7.081 30 40 JKEB Cc1cc(C)nc(/N=C(/NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)Nc2cccc3ccccc23)n1 2291320 VOXCLHYSEJAIAK-UHFFFAOYSA-N 474.908 5.338 30 40 JKEB COc1ccc(OC)c(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c1 2436627 FOOXEZFBIWFZFJ-RMORIDSASA-N 457.309 6.206 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 3084979 JFLAOPPWPZPLCN-YCPBAFNGSA-N 452.124 7.565 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1O 3190961 OPPNGDIXERNOLV-DHRITJCHSA-N 451.320 6.421 30 40 JKEB O=c1c2c(-c3ccccc3)c(Sc3ccccc3[N+](=O)[O-])sc2ncn1/N=C/c1cccs1 3218801 IPNKXQNSEKJNAC-DHRITJCHSA-N 490.591 6.128 30 40 JKEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)c(Br)cc1OCc1ccccc1 4196427 JZOWULOXINNCJB-VUTHCHCSSA-N 487.397 7.209 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccc(C)cc3)n2)cc1 6245221 WZGIWDXTMPDTAG-FQEVSTJZSA-N 479.605 6.724 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1 6245927 PNRPTQKFQBZDCR-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB Cn1c(-c2ccccc2)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c2ccccc21 8438419 BFDNQHGNRKUPAO-JGCGQSQUSA-N 482.627 8.308 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1ccccc1OC 8825827 FQOPZNHMFIHLQR-UHFFFAOYSA-N 488.638 6.022 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2scc(-c3ccc(C)cc3)c2c1=O 8882807 WRMKKXCVCNOISZ-UHFFFAOYSA-N 472.595 5.962 30 40 JKEB N#Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c(F)c1 9190389 JSVIZQZAHWQZGP-UHFFFAOYSA-N 468.872 5.425 30 40 JKEB C=CCSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S 9273380 KPXGRJGEBYNVQG-HKWRFOASSA-N 479.652 5.555 30 40 JKEB CCCC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccccc2C)C1=O 9379926 GEXUWVDTFAUNLZ-AXMNZLFYSA-N 458.425 5.782 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9380452 YWYAIVQOKBROBH-AREMUKBSSA-N 470.569 5.512 30 40 JKEB C/C(=N/OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@@H]3c1ccccc1)c1ccccc1 9583874 ZENNPOFKJWMKCN-ZOFZJCTCSA-N 463.497 5.057 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C#N)cc2)n2nc(SCc3ccccc3)nc2N1 11859618 CXHPJFAISUOYFY-VWLOTQADSA-N 492.608 5.678 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)c1 12376728 NCTBIGCVQRREER-NTFVMDSBSA-N 470.550 6.588 30 40 JKEB Cc1cc(-c2cc(/N=C/N(C)C)n(-c3cccc(C(F)(F)F)c3)n2)c(C)n1-c1ccccc1 12563636 YVMKDNDWONOYQM-MUFRIFMGSA-N 451.496 6.187 30 40 JKEB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 13879559 MNNCOYRBXAJDGV-UHFFFAOYSA-N 481.647 5.037 30 40 JKEB C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 14128933 XPQDTDNENYVVIT-AWEZNQCLSA-N 469.661 5.069 30 40 JKEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 14395460 ZHJFCIPDWGKQGG-UHFFFAOYSA-N 493.814 5.190 30 40 JKEB CC(C)Oc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC(C)C)c1 14408052 ZSMXQFOMGUZSRL-BPIROQNLSA-N 494.591 5.487 30 40 JKEB CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 15134506 VFHOBQXSLSKBTB-REXMTSNLSA-N 495.970 5.202 30 40 JKEB N#Cc1c(O)nc(SCC(=O)Nc2ccccc2C(F)(F)F)nc1-c1ccc(Cl)cc1 15859806 LLKMVTYYPNYCKB-UHFFFAOYSA-N 464.856 5.124 30 40 JKEB COc1ccc(/C(CCCCCCCCCC/C(=N\O)c2ccc(OC)cc2O)=N/O)c(O)c1 16215381 GGXPZXNEMBFPCP-LMCGJEQXSA-N 472.582 6.073 30 40 JKEB CC(C)c1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(Cl)cc3)s2)cc1 16750600 IDUHVCOISZNTEG-LQKURTRISA-N 475.017 7.285 30 40 JKEB COc1ccc(CN/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)cc1OC 20196077 RPMMGLPCIAQTTM-OCSSWDANSA-N 460.961 6.213 30 40 JKEB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)C(F)(F)C(F)(F)F 96321955 UNVRESUUJFOWIQ-UHFFFAOYSA-N 451.161 5.344 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC 100259640 KOFVBFGKGYBNJT-SYUAUQEVSA-N 470.978 5.383 30 40 JKEB CCCCCCCN(CCCCCCC)C[C@@H](O)c1ccc2ccc3ccc(Cl)cc3c2c1 100353319 ZJIJFFKMIRWGQS-SSEXGKCCSA-N 468.125 8.923 30 40 JKEB O=C(/C=C1\Nc2ccc([N+](=O)[O-])cc2N\C1=C/C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 100930530 KXPTXHUBDIOEAZ-HDSGJDLKSA-N 480.307 6.273 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102928263 NCAUUKMCGYIGRE-JBCNATCCSA-N 494.931 5.724 30 40 JKEB COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)c1 106358490 ZDEATWPWEBYMPK-CFRMEGHHSA-N 472.326 5.544 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc1Br 408743652 WPIMDQCPNNIKPD-YVLHZVERSA-N 494.208 5.668 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)S1 408857525 KHGPGDMOQVFZON-PKAZHMFMSA-N 498.051 7.615 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 408857703 LTGFJRPVWUUWOI-GRSHGNNSSA-N 479.772 6.807 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1OCc1ccc(Cl)c(Cl)c1 408890515 UZFIYYKOUIGWTN-BKUYFWCQSA-N 485.392 6.473 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccc(Cl)cc3)c3ccccc13)C1=C(CCCC1=O)N2 408894014 CVVZQQXZZYPYEL-UHFFFAOYSA-N 456.973 6.044 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccccc1 408905932 GJERGWYUZLWYOH-GHZVKXTHSA-N 457.382 7.266 30 40 JKEB 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5.016 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(Br)c2)C1=O 409172131 IHRYHNXCRLKUSJ-UDWIEESQSA-N 464.344 5.348 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409199385 CQKLCSFJSAMLCE-CCVNUDIWSA-N 462.804 7.938 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1Cl 409200625 IRCIAEIVDYCABI-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1cccc(F)c1 409211050 MDGWAYMHPINXMA-JFLMPSFJSA-N 456.355 6.879 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409212560 NAYPCLOZJXMIFT-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB Cc1ccc(COc2c(Br)cc(Br)cc2/C=N/c2cc(C)ccc2C)cc1 409215349 ZKZAEWOKYHNALX-LGJNPRDNSA-N 487.235 7.466 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 409234834 MYSJUFFJIJBTIS-LPYMAVHISA-N 479.945 6.027 30 40 JKEB COc1cc(N2CCCC2)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409288076 CKOKRNQFWLAWAS-UHFFFAOYSA-N 464.525 5.301 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCC1 409295608 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6.794 30 40 JKEB CCc1cccc(CC)c1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cccnc1 3222343 MQPIWOOHMQNEIT-UHFFFAOYSA-N 496.640 5.493 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccn2)ccc1OCc1cccc(C(F)(F)F)c1 3336229 QNHITVVCZXIUCB-XODNFHPESA-N 485.491 5.117 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)c(C)c1 4108271 YOWAEGAGDFBALL-SMTACHQSSA-N 484.090 7.264 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1 8845945 HDNJAAGBPPGEPJ-RDRPBHBLSA-N 487.604 6.494 30 40 JKEB COc1ccc(Nc2nc(N/N=C/c3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 8872706 XSARNYCSTUROHB-AFUMVMLFSA-N 490.911 5.375 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 8903526 XVBHRBQDEFKALN-QHCPKHFHSA-N 488.540 5.925 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 8973726 VGUNRKUVEOIIIR-NRFANRHFSA-N 478.932 6.180 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 9008839 NFZSMDPHEYWVBL-HSZRJFAPSA-N 460.917 5.078 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 9053582 FMQSUVLCHALOFP-HRFSGMKKSA-N 463.537 5.550 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccco2)cc1 9070265 BOXWBDCIFYSOOC-NZQKXSOJSA-N 451.320 5.849 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc(Cl)c3)sc2c1 9174770 RPKRCYUCPWVDND-OAQYLSRUSA-N 478.957 6.251 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 9302081 XVHIYMPLOIENNY-QFIPXVFZSA-N 456.523 5.396 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9354438 VJEIRBZVWUFLEE-VOIUYBSRSA-N 459.929 5.442 30 40 JKEB O=C(Oc1cccc(/C=N/Nc2nc3ccccc3s2)c1)c1ccccc1I 15011999 VBOSKIVSCYZXTB-YDZHTSKRSA-N 499.333 5.566 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2[N+](=O)[O-])cc1 22529852 TUXCBATVYKNSCG-HFJWLAOPSA-N 450.498 5.669 30 40 JKEB CCCCCCc1ccc(OCCOc2c(Cl)cc(/C=N/NC(=S)NC)cc2OC)cc1 32109541 ZWHMDXUZBPJIJD-WPWMEQJKSA-N 478.058 5.357 30 40 JKEB CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 97953092 QRVQDRISRBWKHS-HSZRJFAPSA-N 489.595 5.216 30 40 JKEB O=C(O)c1ccc(/N=C2\S[C@H](Cc3ccccc3Cl)C(=O)N2[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100925564 AALNWYQLZKPQCJ-CFTXIAPYSA-N 454.979 5.401 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(CC)cc4)c3C)C(=O)N=C2S1 101197125 MDUFQFPYELMVEV-YAXAZWRVSA-N 475.662 6.636 30 40 JKEB Cc1cc(C)cc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 101895565 JIUDZTWPYXGFCY-BYCLXTJYSA-N 454.530 5.419 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O 221817268 BHJQVNMWKZBCQV-DJOHYMFWSA-N 498.579 5.921 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccccc1Cl 224120177 BIXHXRBZXFGUQR-OVCLIPMQSA-N 450.716 5.396 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 250825453 WOZHLAYSTZUEOX-CYEXQSGMSA-N 480.007 6.828 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1cccc(C)c1 408737260 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SIGROENVSYMRCU-GATIEOLUSA-N 497.220 6.044 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O 709513 HHAJOOMOZWPCHI-KCWXNJEJSA-N 468.553 5.990 30 40 JKEB CCCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)c(C)nc21 2254260 GCLDBEWFIIKEJQ-UHFFFAOYSA-N 488.035 6.665 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(CCCC)cc1 2425414 AONMHEBMPPVACA-UHFFFAOYSA-N 481.644 6.905 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2ccc(Cl)cc2)cc1Cl 2640252 RDIIEOBRDFEQGI-HSZRJFAPSA-N 488.444 5.696 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O 2772084 QWLYVLAVQBSMRL-VOIUYBSRSA-N 475.566 5.169 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccccc1 3670696 FTTHLQAMCFLSNO-SDOFRJHVSA-N 468.553 7.511 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 5919143 VKJSTUYDRBXHQD-CRICUBBOSA-N 473.525 5.170 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)n2)cc1 8439968 BQUGATYBXPKOJG-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB CCOP(=O)(OCC)[C@H](Cc1ccc(OC)c(OC)c1)N=C(c1ccccc1)c1ccccc1 8665454 BNLONRUWFBDFIE-AREMUKBSSA-N 481.529 6.376 30 40 JKEB O=C(/C=C/Nc1ccc(Cl)cc1Cl)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 8855299 BWEUCPLRYFERLZ-PCAWENJQSA-N 493.700 5.812 30 40 JKEB Cc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C(=O)N=C2O)c1C 8914079 WFEVMZZEBGCRNJ-FYJGNVAPSA-N 498.608 5.394 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 9085972 PHKWOWOJFKDCHY-QFIPXVFZSA-N 461.901 5.300 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3cccc(Cl)c3)ccc2C1=O 9215695 FLXVBIZJUWULQU-MYKKPKGFSA-N 452.890 5.561 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccccc3)N(CCOC)C2=O)c(Br)cc1OC 9311615 FICGNGVXMFMSOD-HTEZIOAISA-N 491.407 5.107 30 40 JKEB CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 9483398 GAXONODNFLPKFH-MHZLTWQESA-N 495.067 5.024 30 40 JKEB C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1-c1ccc(Cl)cc1Cl 9700736 SNHUSAWKZQLSOA-UHFFFAOYSA-N 485.404 5.241 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@@H](C(C)(C)C)C3)cc1 9907665 MPHIMVRABONFDG-HRJIBFCWSA-N 476.642 6.919 30 40 JKEB Cc1c(CN2CCC(C)CC2)c(O)c(CN2CCC(C)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2 11865259 GJLHOWGUOIFAQA-QQXSKIMKSA-N 492.635 5.920 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 12861751 VGITXYOIOWWGEO-XRCDWDDJSA-N 478.697 6.941 30 40 JKEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OCc2ccccc2)c1 13896832 DHKPORQZQVMWPT-BOVDGQEDSA-N 468.553 5.497 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 14126862 RPJVTGAAHAJQLD-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3s2)cc1 16217119 RSUKROXDAWTNPB-WYMPLXKRSA-N 494.554 5.400 30 40 JKEB Fc1ccc(/C(=C\C=N\c2ccc(C(F)(F)F)cc2)Nc2ccc(C(F)(F)F)cc2)cc1 16400088 NRXODAOGERLGLD-VBHBRTPISA-N 452.373 7.719 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(CC)cc2)cc1Cl 16733450 HYWHVAVVSKRBBC-DEOSSOPVSA-N 485.024 5.221 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccc(Oc3ccccc3)c2)cc1 22758239 ZVBTYDWWGNFMPB-QNLPTKCRSA-N 497.598 7.553 30 40 JKEB CCOc1cc(/C=N\Nc2cnnc(O)c2Br)ccc1OCc1c(F)cccc1Cl 31783742 NYRWYLXYDQKIPF-OPVMPGTRSA-N 495.736 5.161 30 40 JKEB COC(=O)CCc1sc(N/N=C2\CCCc3c2[nH]c2ccccc32)nc1-c1ccc(OC)cc1 32694168 OMBIXGLCPJCFPC-XHLNEMQHSA-N 474.586 5.558 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)c1 32916768 OOHZXBAOYRSDNY-LPYMAVHISA-N 480.431 6.365 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 35164628 CAHYEDJQMRAWMB-VWLOTQADSA-N 493.604 5.465 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)c2c1 35165117 HXEPDWMHINKSPA-VWLOTQADSA-N 488.490 5.276 30 40 JKEB Oc1ccc(Cc2ccccc2)cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 59417902 SRBFYPLMCPQYFA-ZTKZIYFRSA-N 479.588 5.348 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12 97985245 DRMXGSIIMZJKHL-UHFFFAOYSA-N 459.564 5.678 30 40 JKEB CCCCCCCCn1c(SCc2ccc(C)cc2)nc2cc(OC)c(OC)cc2c1=N 100912893 YPVRMPYCVOPYHW-UHFFFAOYSA-N 453.652 6.494 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 101026932 FTHLIWXSBSTDGT-POPNIIPYSA-N 478.379 5.528 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102712026 XTQDXSGRHBNRHI-YDJIHCHBSA-N 473.312 5.315 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C)cc3)sc2c1 102866703 AZUBASCVACTQHJ-JBCNATCCSA-N 460.511 5.223 30 40 JKEB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)O[C@H](c3ccccc3)[C@]23CC/C(=C\c2ccccc2)C3=O)cc1 105365022 RKBDOAXHCTZDTQ-PPLXUESMSA-N 494.631 6.862 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)SC1=S 408575358 NZLNFCPSKDFKFK-ZDLGFXPLSA-N 479.410 5.398 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C(\Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408634995 WFWOHHBLNFBGKC-BOPFTXTBSA-N 492.782 5.670 30 40 JKEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 408694525 JBXLEERHGJHQEJ-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1cc(Br)c(O)c(Br)c1 408749948 VFOSMRDIUXAZSP-AWNIVKPZSA-N 488.588 5.462 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C)c1C 408791108 UEMZPFNZFNHQIH-DEOSSOPVSA-N 483.524 5.052 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408817745 WZANCSPBGGNESZ-JLPGSUDCSA-N 472.522 6.143 30 40 JKEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)O)c(Cl)c3)c2C)S1 408847402 VBGFQKCWRUYDLJ-NHDPSOOVSA-N 465.962 5.646 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1C1CCCCC1 408910592 HDMBXFCRZIJLDC-DUSMRRGCSA-N 491.056 8.099 30 40 JKEB Cc1cc(/C=N\c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc([N+](=O)[O-])cc1 408912015 PLEQBCSHQRBTAM-YKQZZPSBSA-N 453.586 7.221 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccc(C)cc1 408914067 SIMXSSMVBBCQOX-DMYYLQPXSA-N 461.543 6.566 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc(F)c4)c(OC)c3)S2)cc1 408962349 HQGUGIKVABQDKM-OEAKJJBVSA-N 464.518 5.314 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c2C#N)C1 409079323 ATNVQPMESFLDLB-JHUOEDMDSA-N 473.598 7.009 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc1 409084894 YEJBYWSCEFTTHS-KAWFKWJESA-N 497.447 7.818 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2ccc(OCc3ccccc3)c(I)c2)nc1 409097227 GBFFMFLNWMKCLI-KBKYJPHKSA-N 497.258 5.730 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C 409109201 ZLEBTQZXHVRMAE-OPEKNORGSA-N 477.399 5.384 30 40 JKEB O=C(Oc1ccccc1C=Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1ccccc1 409123204 AGHIEJAZKKURMT-UHFFFAOYSA-N 479.923 5.818 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(Br)c4ccccc34)c2C)C1=O 409131654 YOTOOOMNBQVBHN-BKUYFWCQSA-N 467.388 6.232 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409210087 KWHRALAUFNHRLJ-LGJNPRDNSA-N 468.347 6.102 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc(Cl)c1 409216428 LBZULNKFNFBDDB-FDAWAROLSA-N 492.402 8.514 30 40 JKEB CC[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409277755 BZJOIFQHLMRXMW-MRXNPFEDSA-N 499.920 6.795 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c1 409293212 JQMHQXYPZJKATQ-UHFFFAOYSA-N 486.575 6.716 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccn2-c2cccc(C)c2)cc1C(C)C 409294818 PITREKNSDWDGQO-UHFFFAOYSA-N 490.607 6.485 30 40 JKEB CC(C)Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409312449 LEQJKANGCGWBAX-UHFFFAOYSA-N 468.395 5.876 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc(F)c2)C1=O 409339797 YNPHPPIJDIKMTE-YVLHZVERSA-N 450.354 5.559 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409359337 IUDVAMXVPMUNGO-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1O 1836506 SYFLCJPRUYIWOS-UVHMKAGCSA-N 473.872 6.674 30 40 JKEB Oc1c(Br)cc2oc3c(c2c1/C=N/c1ccccc1I)CCCC3 2293844 WZMRRIYOKSENQV-LSHDLFTRSA-N 496.142 6.135 30 40 JKEB COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 2725918 KVDDTPCIRBYCBM-UHFFFAOYSA-N 475.599 5.043 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2cc(-c3ccccc3)ccc2O)c1O 3033572 ZALVICWEIBMNPD-FOKLQQMPSA-N 477.152 6.049 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)c(C)cc2C)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 3425225 PMDZCYGOXLQCRN-OAQYLSRUSA-N 493.742 7.244 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 8872127 RXUIKDWUJMUPLE-BRJLIKDPSA-N 476.343 5.203 30 40 JKEB O=C(/C=C/c1ccccc1OC(=O)C1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2o1 8884472 FCQMTPGVFAWJFL-VAWYXSNFSA-N 485.561 5.848 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(F)cc3)sc2c1 8934722 UFWVVMVEXCCZHM-HSZRJFAPSA-N 488.540 5.789 30 40 JKEB C=CCc1ccc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(OC)c1 9071359 ONEXDISPHUNNRJ-UHFFFAOYSA-N 474.988 6.313 30 40 JKEB O=C(/C=C/c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)cc1)c1ccc(F)cc1 9335046 ZTFMMUGDJVNHKI-QQTSDUCRSA-N 482.505 7.356 30 40 JKEB N#C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 9404407 JVLHYJXKTKDUSP-CVKSISIWSA-N 451.817 5.730 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C)cc2)cc1Cl 9969587 SGULYYHUTBGGFK-JOCHJYFZSA-N 451.906 5.419 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nc(O)c1[C@@H]2c1cccc(F)c1 17242485 GJGHFJSBKZIPHQ-HXUWFJFHSA-N 479.552 5.953 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 18143532 XZWLZKXIAWPSPH-JMQGSBJISA-N 472.541 5.398 30 40 JKEB COc1cc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1 18197954 HUPDMEGEXFQICO-BCHFMIIMSA-N 484.581 5.343 30 40 JKEB Cc1sc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccccc1Br 19841686 KIALCQMKIILOKJ-UHFFFAOYSA-N 454.393 5.793 30 40 JKEB O=C(/C=C\c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1ccccc1Cl 20029420 OCNIGDYFRLSKGD-OILJVOJPSA-N 459.885 5.221 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20052391 ZLZXDIHMUKLPJG-WVKUQPHVSA-N 467.521 5.691 30 40 JKEB biogenic CC1=C(C(=O)OC23CC4CC(CC(C4)C2)C3)[C@@H](c2ccccc2F)C2=C(N1)c1ccccc1C2=O 20568864 KMNLGTNYVWDCSF-XUFKOGCOSA-N 469.556 5.906 30 40 JKEB C=CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(OC)cc4)C3)nc3ccccc32)c(OC)c1 27792643 VRFHMENKUKHTSN-QFIPXVFZSA-N 497.595 5.382 30 40 JKEB Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)cc1 30823046 VSKPTZAGCLTALT-MHZLTWQESA-N 472.610 6.000 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 35164419 JDMGHBLBKTXXKT-AREMUKBSSA-N 462.634 5.866 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cccc(N3CCOC3=O)c2)cc1 48314660 OJBVHOFCWSDAQR-NTCAYCPXSA-N 465.509 5.401 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cc([N+](=O)[O-])c(O)cc3O)C(=O)N2c2ccc(CC)cc2)cc1 59104629 QJBMEANITAMRNJ-QAQAEODYSA-N 489.553 5.939 30 40 JKEB C1=C/C(=N\c2ccccc2)C=C2C1=N[C@@]1(c3ccccc3)C[C@@H](c3ccccc3)[CH-]C(c3ccccc3)=[N+]21 59811497 SXLNDPHCVCMBHL-XLGTUKJNSA-N 489.622 7.414 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc2ncccc2c1 100562687 PBFMIPZZOMUKRB-CBALIXMGSA-N 458.612 6.175 30 40 JKEB biogenic CCOc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 100822240 FTUUCAGAAOATMJ-GNVQSUKOSA-N 474.582 5.579 30 40 JKEB CCOc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1 100998964 UJBURFHQHWEFAH-HYOGKJQXSA-N 453.586 5.465 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CCCCC3)cc1 101372780 PDZHVBUSENODBN-RDRPBHBLSA-N 489.641 6.263 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1cccs1 102797548 UVYQIVFFMCLWKR-SBXHHDGASA-N 468.534 5.557 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(F)c2)cc1 102858836 MNSLDAXBBJEQQN-MRJHHRETSA-N 462.477 5.509 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1Cl 102882180 CYLKKPOOOAMNPG-HVESIFNPSA-N 460.964 5.110 30 40 JKEB c1ccc(CSc2ns/c(=N/C(=N/c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1 103451285 CUUCYGUFQMFIMN-YLTBFOCOSA-N 478.646 6.905 30 40 JKEB FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103529970 UAFOIVDGAVVKTE-UHFFFAOYSA-N 450.063 6.438 30 40 JKEB F/C(=C\CC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531211 SQEWMKFQZYQOMX-IWQZZHSRSA-N 496.107 7.166 30 40 JKEB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/c5ccccc5C)(c5ccccc54)[C@@H]3C2=O)cc1 105159955 YWJVRXGSOSEGBL-WYHRAMJMSA-N 498.582 5.957 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609321 NYPBNWJYMDPZBY-MWSQTKPXSA-N 484.768 8.875 30 40 JKEB C/C(=C\C(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 257564117 VHBAGJSLBGJYBT-RKFNNFAHSA-N 468.678 6.787 30 40 JKEB biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCCC(C)C)[C@]1(C)CC3 263613379 ZFHQSJSZZADTSC-PNOHDZCOSA-N 484.765 8.309 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccccc1 408529024 GLQGMYWASHDXRX-STZFKDTASA-N 450.947 5.819 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(C)C)c(Br)c3)S2)c(C)c1 408601431 JUMIRHXGVGQKJD-JAIQZWGSSA-N 459.409 5.992 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OCc1ccc(Cl)cc1 408737402 PBANFLXVSCMWTO-CCVNUDIWSA-N 498.435 7.541 30 40 JKEB Cc1cc(/C=N/c2cccc3ccccc23)c(C)n1-c1ccc(I)cc1 408783411 LBZHTUQKYNINDS-MFKUBSTISA-N 450.323 6.603 30 40 JKEB COC(=O)c1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3cccc(Cl)c3)S2)cc1 408815814 VCENGHLIBHLQGX-HMAPJEAMSA-N 478.957 5.597 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 408844115 BCHBQWVRHFVOEG-UKWGHVSLSA-N 486.380 5.991 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)S2)cc1C 408845753 HHQBBLQBIBEULI-JJFYIABZSA-N 479.989 5.954 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)S1 408855113 CCCIMRZSFOSHNW-QRVIBDJDSA-N 450.007 6.564 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(OCC)c1O 408873813 XDTDJZOBTBLUOM-ONYIQNFSSA-N 476.642 6.702 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408910203 JOMTWNSFTMFJGQ-MYYYXRDXSA-N 462.462 5.265 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc(Br)c2O)S/C(=N\c2ccccc2)N1Cc1ccco1 408917558 XCIMKRSTMUSJJW-CVIYBKFLSA-N 489.778 6.205 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Cl)c1OCC 408934507 BCRDUNPSRBXWOM-QDOCRILZSA-N 473.016 7.715 30 40 JKEB O=C(CSc1ccc(/C=C2\Sc3ccccc3C2=O)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1 408989545 ICABOQSOULEEGQ-QFEZKATASA-N 498.585 6.808 30 40 JKEB C#CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2)CCCCCC3)cc1 409017635 SNULXSNJLSTSII-VUTHCHCSSA-N 456.611 6.730 30 40 JKEB Cc1c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c2ccccc2n1C 409019013 VFILTIIAKUZOEQ-RDRPBHBLSA-N 455.627 7.210 30 40 JKEB C=CCn1c(C)c(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)c2ccccc21 409052243 GVEGQYWSVCXCIK-KQWNVCNZSA-N 486.593 5.306 30 40 JKEB COc1cccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1OCC(=O)Nc1ccccc1 409069268 IGLOWSUJUZCKBW-UVHMKAGCSA-N 488.422 5.086 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1c(OCc3ccc(Cl)cc3)ccc3ccccc13)[C@H]1C=C[C@H]2CC1 409177894 CTJKDVWDOLAORZ-YLHCLKBBSA-N 470.956 5.603 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1C(C)C 409200074 GIGUXMVDXNJDFK-AWZYQSOKSA-N 463.430 6.662 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409236109 RBLXHBFBMNKSDM-VXLYETTFSA-N 491.794 5.323 30 40 JKEB Cc1ccnc(Sc2ccc(/C=N/c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)n1 409270872 BFJQLELJSXVKME-JFLMPSFJSA-N 474.611 6.472 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(OCC)c1 409278245 CGGMGILCRWPLND-UHFFFAOYSA-N 453.498 5.489 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1cccc(C)c1 409285604 WGCGNYTZZQARDL-UHFFFAOYSA-N 481.596 6.222 30 40 JKEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1C(C)C 409301095 ZLSOPMVTHYDNEW-UHFFFAOYSA-N 452.480 5.964 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=C/C=C/c1ccco1 409304388 LBJFCHORZYHSIR-MKMQZVESSA-N 460.287 5.713 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)C)c2ccccc12 409312218 DXKKWFWJJUEJBX-INIZCTEOSA-N 465.395 6.090 30 40 JKEB F/C(=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330344 IJYPRMYVMMSDPC-HNQUOIGGSA-N 496.107 7.166 30 40 JKEB O=C1C(=C/C=C\C=C2N(c3ccccc3)c3ccccc3N2c2ccccc2)C(=O)c2ccccc21 1082889334 JWCLEIWOIWYJDU-XFXZXTDPSA-N 466.540 7.380 30 40 JKEB Cc1cccc(COc2c(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1 1531384904 OSUOOUBRLUSJTB-UXHLAJHPSA-N 490.519 5.741 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 626552 NBRGFQXNTFSXQW-AREMUKBSSA-N 450.538 5.551 30 40 JKEB Cc1cc(C)nc(N/C(=N\c2ccc(C)c(C)c2)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 2270141 BEBOTCRUBSKSFD-UHFFFAOYSA-N 457.365 5.938 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1O 3044611 ZWSLVFZJGVVMCC-UVHMKAGCSA-N 479.374 7.037 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2ccc(C)cc2)cc1 8396035 UBYANFZYFFOOGS-DUPRQXJUSA-N 485.008 8.025 30 40 JKEB CCOc1nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c2c(-c2ccccc2)c1C#N 8706707 QJOSDQRPGNTUFK-UHFFFAOYSA-N 456.527 5.271 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2F)nnc1C1CCCCC1 8750340 GGVMAOYAWIIVRX-ZDUSSCGKSA-N 467.408 5.533 30 40 JKEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCC[C@@H](Cc3ccccc3)c3ccco3)C(=O)O[C@@H]1C2 8790194 GOLCHXGJBJEBAJ-SUBIIBBXSA-N 463.618 5.113 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 9264378 PMLDSAUUCZTYCH-WHLCRQNOSA-N 470.956 7.100 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)cc1 9275480 UGTWESMJLFKQCE-XMMPIXPASA-N 484.577 6.095 30 40 JKEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9312045 WFTGPOZKYMLUGX-DWXRJYCRSA-N 469.537 5.187 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)cc1 9420647 YMRJBDQDDBOUSH-NHDPSOOVSA-N 461.322 5.686 30 40 JKEB C=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1cccc(C(F)(F)F)c1 12566387 VRCFZFRSNLJNPG-PAXNACJPSA-N 472.355 6.028 30 40 JKEB O=C1N/C(=N\N=C\c2cccc(Oc3ccccc3)c2)S[C@H]1Cc1ccc(SC(F)F)cc1 13305960 NGCVZYXZHKUIRI-NQLRXCNRSA-N 483.565 5.958 30 40 JKEB COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)ccc1OCc1ccc(C)cc1 13547051 FWTVCYWRLKZCHN-HMAPJEAMSA-N 461.608 6.486 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567226 ILRNKHRSMVQWOI-CJAUYULYSA-N 457.505 5.122 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 13809915 LFBMBXPCPHNETN-OYKKKHCWSA-N 489.553 5.691 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 13842954 PGUBMNXGEYYDSB-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB Cc1nn(-c2ccccn2)c2c1[C@@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 14361048 RFSACSANUYCYNL-HXUWFJFHSA-N 453.373 6.083 30 40 JKEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OS(=O)(=O)c1cc(C)ccc1C 15980707 ZPPBMPGAGUEAGC-ZTKZIYFRSA-N 486.593 6.252 30 40 JKEB CC(C)Oc1c(Br)cc(Br)cc1/C=C1/Sc2ccccc2C1=O 16575570 ZZISAYJJGQBSCJ-LZYBPNLTSA-N 454.183 6.328 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)cc3)nc2c1 22753031 UGQBVFTWCJMZTH-JUCPORTRSA-N 494.345 7.135 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc4ccccc34)ccc2O1 26842309 YMAKGQRIHPBHER-QUGAMOGWSA-N 465.505 5.535 30 40 JKEB Cc1sc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)nc1-c1ccc(F)c(F)c1 30675425 XNGIMLWFFIDFAL-UHFFFAOYSA-N 495.511 5.372 30 40 JKEB O=c1oc2ccccc2c(O)c1[C@H](C/C(CCN1CCCC1)=N\Nc1ccccc1)c1ccccc1 31841650 FFMALAORSVKWSR-PRLGBPINSA-N 481.596 5.975 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@](O)(C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 34754474 UTPZDJKEZVYWGA-BUFWPIMQSA-N 490.725 6.321 30 40 JKEB biogenic COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)c2c1 35164173 FOMBJJPHGKOOBX-XMMPIXPASA-N 472.566 5.367 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(F)c3)c2c1 35164893 HYMMLURWVLFACQ-VWLOTQADSA-N 470.500 5.137 30 40 JKEB CCOC(=O)c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1 35351742 YNHHVVARXYMLCL-BDOZFWBASA-N 456.567 5.976 30 40 JKEB C=CCn1c(C)c(C)c(-c2nc(-c3ccc(OC)cc3)cs2)c1NC(=O)c1ccc(C)cc1 35686393 BAZPIHORKZVCPH-UHFFFAOYSA-N 457.599 6.651 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 35999978 DXWQUVHVGWPINZ-ZCYQVOJMSA-N 451.353 6.801 30 40 JKEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c2ccccc21 58865462 TVAGYESEYDLKRJ-RAWKODRKSA-N 499.639 5.459 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 59435514 HVTUXRBUOGVRJB-BATDETSNSA-N 472.803 6.414 30 40 JKEB CS/C(=N/c1ccccc1)N/N=C/c1cc(C)cc(/C=N\N[C@@H](Nc2ccccc2)SC)c1O 100379821 CQSBUOCVPAJYGX-HWDHUPHUSA-N 492.674 5.357 30 40 JKEB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCCCC1)C2 100820744 CAFLOWWGYFEBFJ-AFFGKYMUSA-N 474.706 5.503 30 40 JKEB biogenic Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc4ccccc4s3)C(=O)c3ccccc32)c(C)c1 100822887 GHMGWVKNROXSNQ-OOAXWGSJSA-N 490.631 5.964 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102508155 LREIKPQMWGBXQI-SBXHHDGASA-N 486.568 6.494 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 102735117 OAXZTOHSWRSBAJ-PLWHFILJSA-N 468.553 5.150 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12 102818003 DITIPADFLOINKU-UHFFFAOYSA-N 479.024 6.776 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCOC)cc1 102875196 CIFQBEZDNKVWRC-UUALVTFQSA-N 485.580 5.205 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 223603062 APSWNCKMGBMYBA-QZXNNEDPSA-N 461.675 7.120 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5-c5ccccc5)C(=O)[C@@]4(C)CC[C@H]32)C1 252496308 PGGFCLMQRKOKDA-RVMISRAMSA-N 484.640 6.329 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 408621230 OSMVVIXNBHOTLX-UHFFFAOYSA-N 450.560 5.230 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OCc1ccccc1 408737817 XWWNNBZACTWVAF-JFLMPSFJSA-N 463.990 6.887 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)o2)cc1 408796008 WXRDLTLDVCOMAZ-QRBOLPMJSA-N 476.510 5.055 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccccc1 408864071 SLGHQUYJSKSSAE-OVBYZCJRSA-N 487.581 7.038 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1cccc2ccccc12 408888151 XIPPUXTYGJPKNO-CVKSISIWSA-N 486.440 5.330 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1C 408889581 FNZVPXWCKCMPJU-BHGWPJFGSA-N 471.311 5.094 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1[N+](=O)[O-] 408905879 GAAGZPGIJCAADI-HAWIIJGWSA-N 459.527 5.969 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc(Br)c1O 408934976 BWATZZAUYMBXGN-GYWSPCNESA-N 489.413 7.131 30 40 JKEB CCCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 409042627 NUCUHNNRSGVGJH-UHFFFAOYSA-N 476.444 6.755 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)cc2Cl)cc1 409210671 KOXSQHZFNQCGLV-ISHFRVPGSA-N 477.457 6.970 30 40 JKEB CCOc1cc(/C=N/Nc2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409260627 SYIVWCDLKGWLLE-ZVHZXABRSA-N 470.323 5.781 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OCC)c1O 409306191 PFYWBHITTNMSCB-UHFFFAOYSA-N 499.954 6.178 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409361921 RRTZHRVIRJZRDW-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4)cc3)c3ccccc32)o1 409392144 LMEOAILNYALJRH-STBIYBPSSA-N 450.494 6.612 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C 1531289835 ZSCYSAJAILGXJO-RWPZCVJISA-N 495.396 5.930 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Cl)cc2)C[C@@H]3C(F)(F)F)cc1 867020 AEVNXVJJHKZGRN-JKSUJKDBSA-N 480.277 5.974 30 40 JKEB Cc1ccccc1[C@H]1C(/C=N/CCc2c[nH]c3ccccc23)=C(c2cccs2)Oc2ccccc21 2054387 HBCGQNRULNLIGK-VMCVTNGESA-N 474.629 7.787 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2344771 ZCUWGKHRBPYSQE-UHFFFAOYSA-N 483.572 5.350 30 40 JKEB Oc1ccc(Cl)cc1/C=N/c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 3094784 BBKFJLMALLTAOS-BHGWPJFGSA-N 489.847 7.461 30 40 JKEB CC(C)CCN(CCC(C)C)CC(=O)[C@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 3171420 LHLKNOBQDONMQU-FQEVSTJZSA-N 476.484 6.143 30 40 JKEB CC[C@@H](C)c1ccc(OCCOc2ccc(/C=N/NC(=S)NCc3ccccc3)cc2OC)cc1 6632039 JEYMXTFWUUCZBZ-JZBVQRJASA-N 491.657 5.665 30 40 JKEB C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 8398845 DLHMCIUODGPYLY-ZMFRSBBQSA-N 496.803 5.602 30 40 JKEB CCCN(CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 8430685 WQHKZKBIANQYSM-BWSGXRDBSA-N 464.606 5.038 30 40 JKEB CN1CCN(c2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3Cl)c2C#N)CC1 8762224 XBTFUJSCSCUYHW-UHFFFAOYSA-N 491.344 6.365 30 40 JKEB COc1cccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(F)cc3)s2)c1OC 8867532 ZROSTNXRTVUYIC-RWPZCVJISA-N 490.560 5.973 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9173386 DDGZEDXMRBPVFN-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB CN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCc4ccccc4C#N)cc3)o2)SC1=S 9235149 CBFYJKCOWQJWJO-CIAFOILYSA-N 460.536 5.006 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)Nc1ccccc1)c1ccccc1N2 9264386 GEJMEGJJPOMPMR-CLYVBNDRSA-N 465.509 6.479 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1 9275720 YJBOLGUSMABGMV-QFIPXVFZSA-N 476.504 5.974 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccccc1Sc1ccc(Cl)cc1 9296704 COVBXPPJTPOLAY-DEDYPNTBSA-N 457.407 7.036 30 40 JKEB C=CCn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccc(Cl)cc1 9645211 YUEAGSRLWJQJTA-ZDUSSCGKSA-N 468.926 5.596 30 40 JKEB CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1OC 12194694 VYYXHNNEMOWMTA-LRULAXNGSA-N 453.608 5.162 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)S/C1=N/c1ccccc1 12411619 NFDPKABXSHHMQI-JMENAVADSA-N 470.594 6.454 30 40 JKEB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C#N)CCCC2 12844695 GKUOLVYGVNZZLU-CYBMUJFWSA-N 488.560 6.094 30 40 JKEB CN(C(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C1(C#N)CCCCC1 13075015 HQBHLPBTXQKQJW-UHFFFAOYSA-N 479.627 5.430 30 40 JKEB C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(Cc1ccccc1)C3 20033096 OCPKJCFOGVKCEF-UHFFFAOYSA-N 489.666 5.682 30 40 JKEB Cc1nc(COc2ccc(C(C)(C)C)cc2)sc1/C(O)=N/c1nnc([C@H]2CCCO2)s1 27912689 RLZLQJRQQFOIAN-MRXNPFEDSA-N 458.609 5.667 30 40 JKEB COCc1cc(C)nc(N/N=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)c1C#N 32109671 BWCXYVJZOPGLBM-FXMZOFOKSA-N 473.335 5.879 30 40 JKEB COc1ccc(/C=C2/N=C(SCC(=O)c3ccc(C#N)cc3)N(c3cc(C)cc(C)c3)C2=O)cc1 34828637 RSALSBQMXGRDBV-MFKUBSTISA-N 481.577 5.544 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)o3)c2C#N)C1 34890298 JOUIPCWYBZILDF-CQSZACIVSA-N 487.050 6.205 30 40 JKEB O=C(/C=C\c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1Cl 35104472 DYLJXODGCLBMJW-OQYWKCLKSA-N 466.679 7.383 30 40 JKEB CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O 36612776 GOFQFSJIXHZZFJ-UHFFFAOYSA-N 455.576 5.022 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4cccc(OC)c4)c3C)C(=O)N=C2S1 97964964 HMQOKTZIRJHNKZ-ZKNSXIRRSA-N 477.634 6.082 30 40 JKEB CCCCCCCCNc1cccc2c1C(=O)c1cccc(NCCCCCCCC)c1C2=O 98044731 AYZWLNZRQOECEG-UHFFFAOYSA-N 462.678 8.007 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1O 100502200 SZZRDKLDXXLGKM-BRJLIKDPSA-N 455.283 6.251 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S 100958151 WARGEKXGCNEWHN-JUHRUHRZSA-N 498.718 5.348 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102520961 WXGPYZOJSQLIKS-BUANBSPESA-N 454.551 5.848 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102706775 NXEPMSPUUNCPCC-AYWGPLOBSA-N 472.541 5.933 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O 118916150 SUURMYYZEKZULM-MLPCYDEGSA-N 462.552 6.551 30 40 JKEB C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Br)c1)C2=O 253499681 PNKGRZGCYRYABN-YYTKOELOSA-N 455.436 6.335 30 40 JKEB biogenic COc1ccc(N=C2S/C(=C\c3cc(OC)c(OC)cc3C)C(=O)N2Cc2ccco2)cc1 408549260 RPOMOZNKWPVGRI-WPCCGSCNSA-N 464.543 5.418 30 40 JKEB COCc1cc(C)nc(NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)c1C#N 408730960 XBTJFHSDGOEHEB-UHFFFAOYSA-N 485.371 5.749 30 40 JKEB CCOc1cc(/C=N/c2ccccc2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl 408734424 YCFVUUXOPAHGEV-MZJWZYIUSA-N 470.377 7.577 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4C)c3C)S2)cc1 408760105 RPBYWCMBMVLSRG-UCQKPKSFSA-N 460.559 5.765 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)S2)cc1 408760704 DMSKAKSSBUHHLK-MTJSOVHGSA-N 499.375 6.113 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)S2)cc1 408767533 YHPISKONTRHHNY-BUVRLJJBSA-N 488.565 5.426 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3cccc(Cl)c3)S2)c1 408806678 AYNKWWUOVCDICY-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB COc1cc(Br)c(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1OC 408860120 VWVNMBMPLLCTBQ-IDUWFGFVSA-N 467.772 5.320 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 408899991 SCMYBFUYDNYEQU-MHZLTWQESA-N 495.575 5.714 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1OC 408910088 WCXASFABPNBAAD-UVUXTFCJSA-N 470.594 6.107 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 408914837 ZECMVBIECPYWPB-WGARJPEWSA-N 482.924 5.419 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1O[C@@H](C)CC 408931498 MJLMASBYBDGHDH-XUANBZSPSA-N 461.400 5.612 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1O 408935999 JLRNSKLBQGLPKE-GYSZUQFISA-N 469.541 6.585 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=Nc4cccc(C)c4C)NC3=O)cc2)c1 408990922 OZVSTOCKKZZNKL-QFEZKATASA-N 474.582 5.791 30 40 JKEB COc1cc(/C=N/c2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc(OC)c1OC 409050139 ZITLIQNFZOLZMS-AUEPDCJTSA-N 475.364 5.262 30 40 JKEB CCCN1C(=O)/C(=C/c2c(OC)ccc3ccc(OC)cc23)S/C1=N/c1ccc(Cl)cc1 409080219 NDNOBGYKNDSEQO-GOESLVMASA-N 466.990 6.524 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Cl 409083288 NYLSAJYGTOFSJU-DUQUIBLKSA-N 471.003 5.171 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409172037 BBOFXAWJLNQNQR-DEDYPNTBSA-N 486.977 5.287 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1OCc1ccc(Br)cc1 409212747 QNABJMJHKDZOPI-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1cccc2ccccc12 409218645 WYFYHDGKLJVMAT-OCSSWDANSA-N 488.425 7.947 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2OC)SC1=Nc1ccccc1 409242205 VMSMWTUUQISEFE-MMKHHPBPSA-N 465.619 5.326 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl 409257785 SFZABTZQSAALHC-UHFFFAOYSA-N 490.987 5.367 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2cccc(C)c2C)C2=C1CCCC2=O 409273468 YHCRESWHKCBHOC-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB CCOc1c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cccc1OC 409282305 NCZLCLKZRIEESM-UHFFFAOYSA-N 485.584 5.793 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(F)cc1 409287280 ZVTKIVFWMQBKHY-UHFFFAOYSA-N 453.315 5.094 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1OC 409380868 PPNBYFAYNGFWGJ-GXHBSUJWSA-N 452.038 7.744 30 40 JKEB COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc4c(c3)OCO4)c(C(=O)c3cccs3)n1CC2 624402 NOQQURDIBYGMKS-UHFFFAOYSA-N 484.533 5.288 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 703365 ZWNAOHFJWDXYOQ-RUZDIDTESA-N 491.540 5.254 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC 853886 UPKUJPCIYRQYEF-VGYIUAJSSA-N 475.585 5.407 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@@H]2c1cccc([N+](=O)[O-])c1 959771 LMESUYPIHXLPNK-HXUWFJFHSA-N 488.569 5.583 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 1438889 ZHWGMJDUQZGFAC-OAQYLSRUSA-N 457.368 5.775 30 40 JKEB COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)cc1 2063718 AKLYWQNTPBILJX-UHFFFAOYSA-N 493.588 6.113 30 40 JKEB CCOc1ccccc1C(=O)NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F 2345362 WQQIDSFRROJHNT-UHFFFAOYSA-N 458.761 5.541 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OCc3ccc(Cl)cc3Cl)ccc2C1=O 2426532 URLTVSOMVJTEIH-YUMLRZHGSA-N 453.321 6.753 30 40 JKEB C=C(C)C(=O)Oc1ccc(C(c2ccc(OC(=O)C(=C)C)cc2)(C(F)(F)F)C(F)(F)F)cc1 2571960 AAOHKRNFHQXDFX-UHFFFAOYSA-N 472.381 6.060 30 40 JKEB CC1=C(C(=O)N2CCCCC2)[C@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1 2796624 SNXQQBHSRIUNPI-NRFANRHFSA-N 475.402 5.205 30 40 JKEB Cc1cccc(-c2nc3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)ccc3o2)c1 3162782 RFBSXTOBLSMFJB-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB CCCCCCCOc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1 3770980 PEKKINLOLZQKEK-YTTGMZPUSA-N 489.615 8.477 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1C 6280436 GYKKKQPTEVDJLT-NRFANRHFSA-N 463.606 7.023 30 40 JKEB CCc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 8442341 UZVJFSJORHKJAZ-NLDZOOGBSA-N 489.575 5.550 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4c(Cl)cccc4Cl)o3)S2)cc1 8821224 WOUKCJOSHVEPKD-XDHOZWIPSA-N 459.354 6.544 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cc(C)ccc3C(C)C)cc2)SC1=S 8872403 XYZNRGPEPISGKY-KQWNVCNZSA-N 453.629 5.963 30 40 JKEB O=C(O)c1cccc(Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)c1 9265322 WYJUHNODHWTFLW-KVSWJAHQSA-N 482.418 5.761 30 40 JKEB CCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O 9462900 BHNCBZLKKXVMDK-YGAJUMRDSA-N 460.397 5.092 30 40 JKEB CC[C@@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 9487247 NREPKROTHSGASH-VGQRMXFASA-N 477.417 5.145 30 40 JKEB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C#N)n1-c1ccc(Cl)cc1 9583096 FHFJSTPGZIZHLU-UHFFFAOYSA-N 475.961 5.199 30 40 JKEB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccc(C)cc5)(c5ccccc54)[C@H]3C2=O)cc1 12447521 VGBMPRHWWXXRDV-XORFNKKDSA-N 498.582 5.957 30 40 JKEB CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\c1ccccc1)N(C)Cc1ccccc1 12563507 AUGLJYFVICMWTE-WJTDDFOZSA-N 487.419 5.115 30 40 JKEB Cc1ccc(C)c(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2Cc2ccccc2)c1 13306292 JTRUZXHZPFBISZ-SCMILFJUSA-N 457.624 6.478 30 40 JKEB CC(=O)c1ccc(/N=C/c2cc(Cc3ccc(O)c(/C=N/c4ccc(C(C)=O)cc4)c3)ccc2O)cc1 13562411 ZFGHUIQLYXPXDC-XYHIKERESA-N 490.559 6.595 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567203 ZHZMUWOYSVLTJJ-SSOJOUAXSA-N 457.505 5.122 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OCc3c(F)cccc3Cl)ccc21 13681903 CNIMJOSVFNJICF-UYOCIXKTSA-N 473.283 6.194 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@@H](C)C[C@@H](C)C1 16044837 KPJUUGCWQZJZMU-BHIFYINESA-N 490.673 5.695 30 40 JKEB N#C[C@@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2Br)cc1Cl 16095862 WNXMIOUJCYQJGT-KRWDZBQOSA-N 461.768 5.559 30 40 JKEB Cc1cccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2/N=C/c2cc(C)ccc2C)c1 25396325 RHHVSXJCPGDMDH-WOGJEYPUSA-N 473.645 7.923 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2C)nnc(Nc2ccc(Br)cc2)c1=O 28527371 XQOQLCHHNWLTKN-UHFFFAOYSA-N 457.397 5.240 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 35646347 RPVNNPIBQBOAFK-ZDLGFXPLSA-N 494.197 6.908 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)/C(=N/Nc2ccc(Cl)cc2)S1 36633744 ZTNHUUGORXJTPZ-QQKBAMFOSA-N 475.961 5.888 30 40 JKEB O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N\N=C\c2ccc(Cl)cc2)N1c1ccccc1 57434701 RPMUTOICZYRABY-WQGDIXEZSA-N 452.366 6.504 30 40 JKEB C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCCCCCCC)C1=O 97946617 AHQXCUNCKFTZMQ-CYVLTUHYSA-N 470.664 5.163 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C(C)=O)c3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100201049 KVBBCAOJKGIYCF-BZUZNSEFSA-N 499.661 6.496 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccccc1-c1ccccc1 100499322 BNPVVIQLBLLCJA-SCMILFJUSA-N 457.624 6.738 30 40 JKEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O 100822441 LQILYCUKHKWPHR-NFFVHWSESA-N 460.555 5.189 30 40 JKEB CC1(C)[C@@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@@]1(C)C(=O)O 100870615 CDDDKEJJDCTFII-SXRSNHDLSA-N 457.368 5.665 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 102927698 CDQWSMFJDQMGHD-LODGOHBISA-N 497.591 5.463 30 40 JKEB CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)s1 102962430 FLYKHZWACCCHKH-ZELGORGJSA-N 493.610 5.262 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 103475038 PMLDSAUUCZTYCH-HMILPKGGSA-N 470.956 7.100 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C\c1cc(Cl)ccc1O 104082448 GKCVTDGPEVFCPM-QQTULTPQSA-N 459.096 6.780 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCCC(C)C)[C@@]1(C)CC3 263613380 ZFHQSJSZZADTSC-RAUKWTTHSA-N 484.765 8.309 30 40 JKEB COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C 408768523 XQIJVXPGOHUCBU-UUYOSTAYSA-N 475.286 5.366 30 40 JKEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Br)cc2F)o1)c1ccc(Cl)cc1 408773626 SASXFHSZLLCECT-LSHDLFTRSA-N 471.735 5.064 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1C1CCCC1 408821468 HVBRNZBFVXHELF-BGTPXQLESA-N 455.627 7.024 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC)c(Cl)c1 408845401 WMBJFJVOULNUSQ-LJQANCHMSA-N 458.341 5.524 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cc(Br)c(N2CCCC2)o1 408850095 FUZIGIGQRRJNKL-GRSHGNNSSA-N 459.125 5.306 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2cc(/N=N/c3ccccc3)ccc2O)sc2c1CCCC2 408854672 BAOZBZCBGCWGMB-LPVOZUPJSA-N 480.593 7.751 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S1 408865018 AOKDJHZHPUCQRQ-QFEZKATASA-N 471.557 6.037 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc([N+](=O)[O-])c1 408899073 SNLAWNRXNVFISJ-UHFFFAOYSA-N 475.497 5.310 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408936560 GOSYNJXIMSEYBB-UBAGDLADSA-N 483.409 7.038 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc(Cl)c(Cl)c1 408982540 YNFKWCFRXMSRHB-UHFFFAOYSA-N 468.384 6.366 30 40 JKEB Cc1cccc2c(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)c(-c3ccccc3)[nH]c12 408995107 JAEUSKOWMWHXKT-KCSSXMTESA-N 493.632 7.357 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccnc3)c2C(=O)Nc2ccc(Cl)cc2)C1 409077632 GEMSXRYEMFMNNZ-PYWPZVNCSA-N 452.023 6.950 30 40 JKEB CC(C)(C)c1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(C(C)(C)C)c1O 409085514 SILLNOJHRRUQIG-AASYHSMQSA-N 450.692 7.822 30 40 JKEB Cc1c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c2ccccc2n1Cc1ccccc1Cl 409200223 HPSVDRBCADKBCU-ZPEKZKEPSA-N 466.050 6.741 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409203407 WCNKVJRJTVDVQE-BRJLIKDPSA-N 490.299 7.060 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccccc1Cl 409212514 QGNPUSMULHJVBL-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCc1ccc(F)cc1 409218171 ZACHWTFEQAARNZ-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)cc1C 409258370 SZMSZOJYGOQEOE-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 409277409 BTQPUEZUSWLCBW-UHFFFAOYSA-N 475.464 5.391 30 40 JKEB C=CCOc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1 409290250 RVAOODVEONJRID-UHFFFAOYSA-N 451.482 5.265 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(OCC)c1 409314286 QWHHLCTZDDQJQD-UHFFFAOYSA-N 486.410 5.570 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4cc(OC)ccc4OC)cc3)C2=O)s1 409335545 JWUNGLMEOXPYJK-PLUGNHDASA-N 481.599 5.115 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F 409337086 WPMLIQVYKRIKEZ-UHFFFAOYSA-N 471.374 5.123 30 40 JKEB CCOc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccccc1C#N 409339085 RRWYCMGBKAUJLH-MFKUBSTISA-N 486.618 6.250 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Br)cc3)o2)oc(-c2ccco2)c1-c1ccco1 409369763 GDJASBBJEPAMMV-MZJWZYIUSA-N 473.282 7.444 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(N2CCCCCC2)o1 1531195432 LUQBDUMIQQYAHD-MYYYXRDXSA-N 471.399 5.312 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1F 1531284936 BSUAMPVQTJDQLQ-ZXSUQFSISA-N 485.401 5.684 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3ccnn3C(C)C)CC(=O)O4)C1=O)cn2C 1547138118 KVTKDPWESQTJRO-DGPKFNOPSA-N 483.524 5.022 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 1414737 MJCJXZJRGKCAAP-VWLOTQADSA-N 470.500 5.137 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccs3)sc2c1 1451500 BXNBEQMNMQAGRQ-IBGZPJMESA-N 450.541 5.605 30 40 JKEB Cc1ccc(C(C)C)c(OCCCn2c(C)c(/C=N/Nc3nc4ccccc4s3)c3ccccc32)c1 2590999 WKYFXPCSCICDFM-ZCTHSVRISA-N 496.680 7.906 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)cc1)c1ccc(Cl)cc1 2941882 QPXKDQIFRWFWSB-MUFRIFMGSA-N 484.964 7.292 30 40 JKEB O=C(Oc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1)c1cccnc1 3308829 MDDZKZVZTNJLTQ-LUOAPIJWSA-N 478.883 5.294 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc(Cl)c1O 8438759 FGKGEXXAYGBGKQ-WPCGGMMTSA-N 467.330 5.030 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 8857931 VEICUIFIDYEJMS-JOCHJYFZSA-N 493.357 5.416 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1 9353952 LHVARCRZJFZBQG-VWLOTQADSA-N 485.561 6.007 30 40 JKEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C(c2ccccc2)c2ccccc2)c1C#N 9390684 WKEAYTGARZCVIH-UHFFFAOYSA-N 466.562 6.018 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(OC)cc4)c3C)C2=O)c2ccccc21 9422624 OSLMPGJDNHNTHK-MFKUBSTISA-N 453.494 5.814 30 40 JKEB Cc1nn2c(c1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCc2ccccc2)cc1 9427084 JBRUYWUWMDFGHH-LJAQVGFWSA-N 461.565 6.460 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2cccc3ccccc23)C1=O 9461605 XWWSASPJWGXJIL-UKAZCEGMSA-N 450.007 6.518 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccc(Cl)c1 9479156 AXVNYMXBSHNTMT-UHFFFAOYSA-N 463.390 5.486 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccccn1 9483301 XCZUMBPZXHGBMM-LJAQVGFWSA-N 496.611 5.023 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C(C)C)cc3s2)cc1 9599648 MZZQHUYOMYHNFQ-UHFFFAOYSA-N 455.605 5.035 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2sc(-c3ccccc3)c(C)c2c1=O 12801974 NYUCGNWNXZAJKA-GOSISDBHSA-N 492.670 5.443 30 40 JKEB Cc1nn(-c2ccccc2)c(CSc2nnc(-c3cccs3)n2-c2ccccc2)c1C#N 13150288 RBMCMIMOJPNWPE-UHFFFAOYSA-N 454.584 5.654 30 40 JKEB COc1ccc(C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)c2nc3ccccc3o2)cc1OC 13548599 GBEGQMODCMWZMI-BWAHOGKJSA-N 491.543 6.848 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)cc1 17147504 VEQWQXXTDQTEHN-OAQYLSRUSA-N 455.407 5.936 30 40 JKEB CN1CCc2nc(SCc3ccccc3Br)c(C#N)c(-c3cccs3)c2C1 19851576 PBPLGCNVLCNTIA-UHFFFAOYSA-N 456.434 5.724 30 40 JKEB COc1ccc(CN/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1OC 20195742 MLPFJWWHDCXFEW-LGJNPRDNSA-N 489.797 5.822 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccccc1Cl 20195826 SUNGVXKVQSILIS-LQKURTRISA-N 454.954 5.459 30 40 JKEB N=C1S[C@@H](/C(=N/c2ccccc2)c2ccccc2)[C@H](c2ccccc2)N1c1ccc(Cl)cc1 35183108 QPVVBGYBWRXTIT-LTGQZINPSA-N 468.025 7.759 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C(=O)O)cc1 35656856 IRBFTFLNSGILOZ-CIKNCDAESA-N 481.577 6.012 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(SCc4cc(Cl)ccc4Cl)sc3c2)c1 100481872 DODUGNRQAPOXJI-BHGWPJFGSA-N 474.394 7.554 30 40 JKEB CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 101069964 IVDKVZHEYGZEMJ-HOGKFDNTSA-N 477.358 5.141 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102706153 VICHHSUICRTZMG-ZHHPLPSFSA-N 488.634 6.670 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102866567 DGRYNWSODVPBQD-ZHHPLPSFSA-N 488.565 6.038 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102931577 KVTOQCYVRDYYEY-JBCNATCCSA-N 478.476 5.209 30 40 JKEB Cc1ccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)cc1 103755926 CTNKENPDUPLHGE-NWBYOMMBSA-N 496.610 6.565 30 40 JKEB COc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1OCc1ccc(C(=O)O)cc1 143278268 INSDNJUGUYBEEV-HNSNBQBZSA-N 495.619 7.191 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Br)c(C)c3)c3ccccc32)c1 408540678 AXMPFGDENAZDQO-MZJWZYIUSA-N 461.359 6.298 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 408623665 SLUBTWMNHLJDAC-UHFFFAOYSA-N 491.396 5.392 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1OCc1ccc(Cl)c(Cl)c1 408858475 SKYPSPSKYNIDHS-GATIEOLUSA-N 489.315 6.452 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1 408887364 QBUNOTLUASLLFX-JAIQZWGSSA-N 489.811 7.117 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c1C 408966515 LZZAXQBDKANLSD-HMAPJEAMSA-N 480.431 6.311 30 40 JKEB FC(F)(F)CSc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12 409042217 BWBQRAGQOIDSQZ-FEDGQQDLSA-N 452.317 6.208 30 40 JKEB CCCCOc1ccc(/C=N/c2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1 409045667 GYFBSGJYWRPAIM-ZMOGYAJESA-N 457.393 6.415 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409094076 CRHMDQGHFCJBFK-IPBVOBEMSA-N 494.857 6.086 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C1=O 409098785 PLJZNQXIOQGFFF-VXLYETTFSA-N 478.339 5.398 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 409199475 CZKWDYODMHNVHI-LGJNPRDNSA-N 463.202 7.648 30 40 JKEB CCCOc1ccc(Br)cc1/C=N\c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409199867 FHCDGFIOFVXOSJ-IMVGLAPISA-N 459.453 7.073 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409202506 RJBOTKJVKGEHNR-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)S/C1=N/c1ccc(F)cc1 409232843 BUJPZFKKIFJSNW-GPCSKMTCSA-N 469.585 7.010 30 40 JKEB N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409296634 UMPNMCSLLUMPMO-UHFFFAOYSA-N 499.870 5.156 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C 1531310168 SLWKPIKYOGXOMC-LYIFJOSZSA-N 495.396 6.101 30 40 JKEB O=C(COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1)Nc1ccccc1F 1531383618 OKPKBGWGZNCMOV-FDAWAROLSA-N 492.510 5.102 30 40 JKEB C=CCOC[C@@H](OCc1ccccc1)/C(OCc1ccccc1)=C(/CO)OCc1ccccc1 1560406178 GOZRLFWYWREACS-DFXXOVSGSA-N 460.570 5.412 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)cc(Cl)c1OC 679061 MOEDGTHGDZNNCB-UHFFFAOYSA-N 477.988 6.284 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl 781333 YMFASRWXTDUTSP-AKJBCIBTSA-N 499.966 5.421 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1431258 DRXJMGOZDSMJOZ-IBVKSMDESA-N 490.024 6.507 30 40 JKEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 2719399 FXZPIKAUPYHJRI-QFIPXVFZSA-N 487.625 6.074 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2ccc(SC)cc2)C(=O)N1c1ccccc1CC 2740090 VMHFJHGYELXQGF-ZEHKLFRWSA-N 458.652 7.342 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc4ccccc34)NC2=O)cc(Br)c1OCC#N 2751537 UMWHDSITOKNIEV-DEDYPNTBSA-N 494.370 5.405 30 40 JKEB N#Cc1c(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)sc2c1CCCC2 3326243 VIUWJGWAGXPJHH-OAQYLSRUSA-N 463.990 5.652 30 40 JKEB COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cc(Cl)ccc2OC)cc1Cl 3360327 YMRHNBHBHIBNLV-UHFFFAOYSA-N 497.407 6.422 30 40 JKEB CCOc1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)SC2=O)cc1 3663540 QRDQPPBRPJREAV-CXUHLZMHSA-N 469.731 5.404 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccccc1-c1ccccc1 3664926 UIUWTRXXCNBYSH-ALQBTCKLSA-N 483.489 8.774 30 40 JKEB N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(Cl)c1 6474132 MXLDANPTYUJOGA-UHFFFAOYSA-N 499.979 6.400 30 40 JKEB C=CCCCCCCCCC(=O)Nc1cc2ccccc2cc1NC(=O)CCCCCCCCC=C 8452178 FKONCYIPVHGRJK-UHFFFAOYSA-N 490.732 9.330 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)O 8454229 ULNOGPXKLLJDTC-VTUICZRJSA-N 480.586 5.341 30 40 JKEB COC(=O)c1sc(N/N=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)nc1C 8717187 IPBTXZHEVYODOM-FOKLQQMPSA-N 490.379 5.034 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1 9264299 JSDBJYDKJDDPFX-SMSORMJASA-N 489.575 7.194 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc2cc(Cl)ccc2o1 9306095 XNORHJFGKMZIEZ-UHFFFAOYSA-N 456.930 5.709 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2Cl)n1 9349866 ONUVBXDPTYAOGZ-KRWDZBQOSA-N 465.003 5.926 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 9360504 YSDQWNAQTOVVDJ-NPMXOYFQSA-N 483.549 5.106 30 40 JKEB Cc1ccnc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)n1 9483702 KSMKJGIKSBKKFX-XMMPIXPASA-N 490.654 5.782 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc(C(=O)c2ccccc2)cc1 12403926 IOXPDVPFVQXQOZ-WMMMYUQOSA-N 499.983 5.885 30 40 JKEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2ccccc2c1 12546628 VMLKBBKGESVXAE-PCLIKHOPSA-N 476.514 5.003 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNCCc1ccccc1 12660376 MFEOQXMSDXDLHC-OCUMJRHESA-N 463.662 6.496 30 40 JKEB biogenic C=CCSc1nnc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)s1 13102630 WXDFDJRCLHUNEL-UHFFFAOYSA-N 464.641 6.096 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1 14133350 KRCRZJUTXZHZGZ-UHFFFAOYSA-N 458.381 5.089 30 40 JKEB Fc1ccc(/N=c2\scc(-c3ccccc3Br)n2/N=C/c2ccccn2)cc1 15910239 XDKNDLWHEQIULY-IFYRWHFUSA-N 453.340 5.628 30 40 JKEB CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc(F)c3)C2)[C@@H]1c1ccccc1 17042615 DQBRIMTWTHAEMZ-CHJDUVSTSA-N 468.572 6.772 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)c2cccc(Cl)c2)Nc2ccc(Oc3ccccc3)cc2)n1 18283684 HQLPYBUTUYXMJN-UHFFFAOYSA-N 471.948 6.260 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)Nc1ccc(Cl)cc1 21722048 KMGZJNGYARUEBF-VWLOTQADSA-N 463.990 6.021 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)cc1 25181951 LBKNOPQPTWRRLU-SANMLTNESA-N 480.624 6.005 30 40 JKEB CSc1nc(-c2cccs2)nc(C)c1C(=O)Nc1ccc(Oc2ccccc2C#N)nc1 32915383 LZLSBYVEDUXXEF-UHFFFAOYSA-N 459.556 5.547 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NCc1ccccc1Cl 33324440 RWATXMRKRXSLMS-UHFFFAOYSA-N 484.737 6.413 30 40 JKEB O=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)CC1 100056500 ASYGGHMQHYNKJT-AFUMVMLFSA-N 460.386 5.474 30 40 JKEB CC(=O)/C(=N\Nc1ccc(Cl)cc1)N(/C(=N/Nc1ccc(Cl)cc1)C(C)=O)C(C)(C)C 100091312 JLDULZCOAMVJMZ-KUKFKUQFSA-N 462.381 5.423 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(C3CCCCC3)C1=O)S2 102152723 UWGMEOJERIQMRS-SLJQUXCSSA-N 465.644 5.871 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1 102625337 IWDRHCLCASNBQV-ZHHPLPSFSA-N 462.933 5.041 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102876906 NFZOUNWDGWQZPF-ZLYDLHQSSA-N 483.564 5.073 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102932324 CZOOJDOJOVVRIE-HFEWCJDKSA-N 474.538 5.531 30 40 JKEB CCCCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530971 HGYGZUSJRCAGEP-FOCLMDBBSA-N 492.457 9.737 30 40 JKEB CCCCCCOc1ccc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 107974758 NLHNNDFLPXDDLA-UHFFFAOYSA-N 473.407 6.536 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@](O)(CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1 123274126 MKVNYXUNIOWZTN-DOTSRWELSA-N 488.709 5.711 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc6ccccc6c5)C(=O)[C@]4(C)CC[C@H]32)C1 253536041 DZYXGWASXRYMFK-KBMRDGIGSA-N 468.637 7.297 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408622914 WUZHOVICHXSVKI-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB CC(C)c1ccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408722274 GEGNWDBEAWIGLA-JFLMPSFJSA-N 461.974 7.913 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)c2ccccc21 408740174 AFAVXUMRSJOEPC-FYJGNVAPSA-N 481.349 6.305 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)S2)cc1 408764031 VQUZFKWURNAKBA-HAHDFKILSA-N 459.527 5.628 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cc(C)c(Br)c(C)c4)NC3=O)c2C)cc1 408766441 QQBWNCKCPGPPPV-LPYMAVHISA-N 494.458 6.674 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(F)cc3F)c2C)ccc1I 408780558 DOPGFAFKYRYBOC-BHGWPJFGSA-N 450.270 6.036 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 408813608 DITWVIXXGNOEFR-ODLFYWEKSA-N 464.370 5.976 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc1 408895449 HSVSIPOMAXBRLK-UHFFFAOYSA-N 465.634 5.807 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408909337 HFHBOPDCWXCYLT-GIEPNVOJSA-N 451.595 6.622 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc1OC 408912312 MZUDLKJVQVOAOP-YCJCGMCGSA-N 452.620 6.443 30 40 JKEB CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408940189 NQBUPFKNYBREJY-VXNXWQJSSA-N 487.441 7.733 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)c(C)c4)NC3=O)c2C)c1 408966377 LGTMKCZCRRJOBC-IWIPYMOSSA-N 473.598 5.779 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccccc1F 409106234 NARISHNMGALORI-KKMKTNMSSA-N 463.387 5.786 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409214269 WKCOFQOZOUVGNH-DHRITJCHSA-N 464.370 6.137 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccccc1C(F)(F)F 409290293 RYJNZXHLUJHLLP-UHFFFAOYSA-N 492.545 6.753 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)s1 409333042 BESVIPNJOUXJBA-KGKNVMFBSA-N 493.057 6.483 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1 409353977 VVQAPMSBLZWTAA-UHFFFAOYSA-N 474.731 5.524 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409400661 AJPQTONLZWCUCI-UHFFFAOYSA-N 482.765 5.760 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 524733973 JSANKKKWMLHMFF-CLVGQAISSA-N 478.500 5.974 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1c(O)ccc2ccccc12 1531210017 UXCXSWXLMVGPKP-MXAYSNPKSA-N 450.336 5.198 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@@H]2c1ccccc1 642426 KGGPMJOXKHYULG-HXUWFJFHSA-N 478.017 5.916 30 40 JKEB Brc1ccc(/C=N/c2ccc(/N=C/c3ccc(Br)s3)cc2)s1 671654 RTEIIJSCGMVIKY-LQGKIZFRSA-N 454.212 6.836 30 40 JKEB N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1 887842 YPMRYAOCQRHEQE-UHFFFAOYSA-N 475.961 5.102 30 40 JKEB C=C1[C@H](C(=O)Nc2ccc(SC(F)F)cc2)[C@H]1C(=O)Nc1ccc(SC(F)F)cc1 1462535 WVAKZIVLOWFRRI-HOTGVXAUSA-N 456.486 5.695 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Sc2ccccc2)o1 1738032 GLRLDNIGYVBUJZ-NDEPHWFRSA-N 451.591 7.894 30 40 JKEB Cc1c(NC2=C(c3cccc4ccccc34)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C 2543426 WMUGEXAWTNWNOT-UHFFFAOYSA-N 457.533 5.814 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1 3089437 TVURUEASMMLWHO-WPWMEQJKSA-N 476.485 5.530 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCC2)sc2c1CCCCC2 3296032 CGGWRFVCXFITEA-UHFFFAOYSA-N 495.649 6.132 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(OCc3ccccc3)c2)o1 8384322 YOVAPQGBWMROTD-QFIPXVFZSA-N 472.522 5.406 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C(C)(C)C)cc3)c2C#N)cc1 8441124 DRLKFGVWAVRHCE-UHFFFAOYSA-N 491.660 7.624 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 8915069 SHQDPOKPGIIXQD-NRFANRHFSA-N 495.373 5.826 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 8973480 QPLLKTLGDSFRFS-OAQYLSRUSA-N 476.510 5.080 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9042138 AHZPARFCHBFBPD-OAQYLSRUSA-N 489.509 5.506 30 40 JKEB CCOc1ccc2cc(/C=N/Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)c(Cl)nc2c1 9044025 VGUXDSDFHJHBTB-WKULSOCRSA-N 488.378 6.997 30 40 JKEB Cc1cccn2c(=O)c(/C=N/Nc3nc4ccccc4s3)c(SCc3ccccc3)nc12 9090299 JTJMSNLRDYHLED-AFUMVMLFSA-N 457.584 5.351 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 9301931 UPWOJKHFXBYQFB-HXUWFJFHSA-N 464.543 5.897 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nnc1-c1ccccc1OC 9412471 USJOQKJFNKLYNP-VWLOTQADSA-N 498.608 5.814 30 40 JKEB CN(CC(=O)Nc1ccccc1C#N)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9468060 IRJMEPJBVPHDAX-UHFFFAOYSA-N 455.949 5.135 30 40 JKEB Clc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 9879475 CVZNTGKTBJRQTL-KKMKTNMSSA-N 454.184 7.003 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2ccc(F)c(Br)c2)cs1)c1cccc(C)c1C 11335468 BBQZUVKODOTHLQ-CSKARUKUSA-N 473.367 6.242 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)SC1=S 13476671 RYZIKUXIPNOKQP-WQRHYEAKSA-N 490.400 5.064 30 40 JKEB COc1ccc(OCCOc2ccc(Cl)cc2)c(/C=N/Nc2nc3ccccc3s2)c1 13893498 QDAAALBHSMYWOH-MFKUBSTISA-N 453.951 5.862 30 40 JKEB Cc1cccc(-c2cc(/C=C/c3ccccc3C(F)(F)F)c(C#N)c3nc4ccccc4n23)c1 14361335 PHQSKGSWSCHGGS-BUHFOSPRSA-N 453.467 7.524 30 40 JKEB Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 16035394 LMHZXMQHAZVXIU-FGPXGUKXSA-N 469.457 5.406 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 16699806 WMDMPEKDDRTELQ-XMMPIXPASA-N 461.489 5.233 30 40 JKEB COc1ccc(-c2oc(/C=N/c3ccccc3)c([N+](=O)[O-])c2-c2ccc(OC)c(OC)c2)cc1OC 17211449 HNAYZJPMQRYDPB-LQKURTRISA-N 488.496 6.307 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OCc1ccccc1 17968120 HVPRQEKTESRHMQ-ZCTHSVRISA-N 496.632 7.217 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C\c3ccc(Cl)cc3)cc2)o1)Nc1ccccc1[N+](=O)[O-] 18176944 ZTVNQLTVZCGYCL-MXAYSNPKSA-N 493.932 5.780 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18199905 MSWVFGPDFHZQBV-BSEYFRJRSA-N 486.420 7.030 30 40 JKEB CSc1nc(Nc2ccc(N3CCC(C)CC3)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1 19820578 JTIOXPCNWDLPJQ-UHFFFAOYSA-N 450.011 6.370 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(Br)cc1 21927219 NSRHTJJADKUJOT-UHFFFAOYSA-N 471.424 5.550 30 40 JKEB CCOc1cc([C@@H]2C(C(C)=O)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1OC(C)C 36611758 KDFIFINQNKJSQI-OAQYLSRUSA-N 462.384 5.192 30 40 JKEB Cc1ccc(S(=O)(=O)c2nc(N/N=C/C=C/c3ccc(N(C)C)cc3)sc2Cl)cc1 57291977 YZCJWRFJLKAREP-XJLXESQPSA-N 461.012 5.115 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1cccc(C)c1 59106040 KVSOUEJYLAKSLQ-OEAKJJBVSA-N 496.991 6.657 30 40 JKEB CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N\Nc3ccc(Cl)cc3)C2=O)n1 100074947 NQXFFVFXZWQWBW-LGUFXXKBSA-N 482.953 5.221 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1 102500038 VVSAVHQWLQBMOL-MRJHHRETSA-N 460.942 5.884 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)/C(=C\c3cccc(Cl)c3Cl)SC1=N2 104386498 VPIQNXCSSWCVBN-BZXOFEEUSA-N 488.823 7.123 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])o1 137621890 ZCHHKUBTQUUEEU-UHFFFAOYSA-N 495.959 6.908 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2C(C)=CC1(C)C 208502430 BYJHVLOCOGYCBM-BOTKPODPSA-N 479.649 7.517 30 40 JKEB CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 253498765 QOQFATCOQCUIQF-ONYSOIMOSA-N 497.676 5.250 30 40 JKEB biogenic C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)COC(=O)CCc3ccccc3)CC[C@H]12 254483937 WPQKMAWYKDSBAX-YBFDEKKHSA-N 462.630 5.880 30 40 JKEB Cc1cc(/C=N/Nc2nc3ccccc3n2C)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 408665470 TYRVNUHYAZVCLQ-OGLMXYFKSA-N 464.529 6.002 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3cccc(OC)c3O)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408723136 QPEZNDVVMQCNCD-CVKSISIWSA-N 459.527 6.413 30 40 JKEB Brc1ccc(/C=C/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc1 408728237 XQYCNLVCVMCLQN-MASRVGJZSA-N 486.377 5.076 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)S2)cc(C)c1Br 408759973 PGLWQBVAZZIDOO-ODLFYWEKSA-N 487.806 6.871 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCc1ccccc1 408767997 BCNWFBONWKZURB-PCLIKHOPSA-N 496.563 5.286 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408817129 MUBDOEOSCMIEGC-JJFYIABZSA-N 493.057 6.451 30 40 JKEB C=CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408845361 WDOPAPCVHHOKQT-HXUWFJFHSA-N 470.352 5.690 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3cccc4ccccc34)c3ccccc13)C1=C(CCCC1=O)O2 408899946 WPLJYTYQDQHXKE-UHFFFAOYSA-N 473.572 6.971 30 40 JKEB O=C(Cn1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c2ccccc21)Nc1ccc(F)cc1 408943792 YXMCHLYTBZPREL-DBFSUHOCSA-N 454.427 5.884 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc5ccccc5c4)c3C)S2)cc1 408966811 QQTSXCUKGAONJW-PCLIKHOPSA-N 453.567 6.148 30 40 JKEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccc(Cl)cc1 409042237 WUEPIRIOGSEWHE-OXUBWTJQSA-N 458.761 5.642 30 40 JKEB Fc1ccc(COc2c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2Cl)cc1 409044676 HHNUQESBFZYWQR-SBXMUCCLSA-N 481.170 6.425 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(I)c1O 409078678 HVPYTNJBBFUOIE-DDFZXGMKSA-N 494.398 5.840 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(Br)cc1F 409106788 UIZSFQJETNDUDT-JQAMDZJQSA-N 455.253 5.856 30 40 JKEB Cc1ccc(/N=C\c2ccc(Sc3nc(-c4ccccc4)cc(C(F)(F)F)n3)c([N+](=O)[O-])c2)cc1 409121789 XVZBZJJWLFTBSH-FDVSRXAVSA-N 494.498 7.281 30 40 JKEB CCc1ccc(/N=C/c2cc(I)c(OCc3ccccc3)c(OC)c2)cc1 409209962 IUAHEMPLDJNYNX-MFKUBSTISA-N 471.338 6.192 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S1 409240391 KEOQRWJMTNJFFC-YDZHTSKRSA-N 459.958 5.991 30 40 JKEB Cc1ccc(COc2ccccc2C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409287909 AOMZZRHFBDDFLJ-UHFFFAOYSA-N 490.401 6.052 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(Sc4ccccc4)o3)cc12 409304821 LDRXUOMEUSZTTN-UHFFFAOYSA-N 493.544 6.445 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C 409316688 QPVJADYDIHPFHW-UHFFFAOYSA-N 487.354 5.079 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCC1 409359431 JIRHPDQBBMJOSS-UHFFFAOYSA-N 471.479 5.355 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2C(=O)O)o1 1531304562 JKZLNSZJGHUTAG-WOLHVBPDSA-N 494.345 5.513 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(Br)c1 1531304646 NGFKYOQTPQGKSC-MIDUAYCOSA-N 493.199 5.326 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(OC)c2)[C@H](C)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037875579 UYZAQWXHAZGIHK-OQGNEYSTSA-N 487.036 6.936 30 40 JKEB Cc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 717366 RAXUPLCJGBXASB-JHOBJCJYSA-N 474.560 6.802 30 40 JKEB CCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(OC)cc2)C1=O 2361430 IHNWQJJQGFUPHY-VAVHGKRESA-N 490.423 5.101 30 40 JKEB Cc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)ccc1/N=C/c1cc(Cl)cc(Cl)c1O 3087828 VPMNQDPYMZYNRT-AGGYBRLQSA-N 468.167 7.521 30 40 JKEB Cc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)n2)cc1 3425290 PXWVCOMUWMPKCR-HSZRJFAPSA-N 487.606 5.434 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(OCC)c1OC 3769232 VIKXBVDLBIOJPM-UDWIEESQSA-N 478.397 6.366 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4061928 PNOPOUOJQRBBES-HHHXNRCGSA-N 473.613 6.213 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@H]2C1 5221297 RMIVRCBSQPCSCQ-PUGLKJDQSA-N 484.721 6.501 30 40 JKEB in-man O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 6473995 YQDKGDBGLROBBO-WRONEBCDSA-N 484.527 5.591 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3cccc(OC)c3)NCC)C2=O)cc1 8396363 INJOTUAQTBNYJJ-HSZRJFAPSA-N 483.634 5.317 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 8405741 AYYMSPRRVUVOLN-NRFANRHFSA-N 495.963 5.229 30 40 JKEB Cc1ccc(C(=O)Nc2sc(N/N=C/c3ccc(C(C)C)cc3)nc2-c2ccc(C)cc2)cc1 8867501 RMGAYTCIFISGSE-STBIYBPSSA-N 468.626 7.249 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 8987400 VDEBXGZUZYZFGQ-JBCNATCCSA-N 461.389 5.065 30 40 JKEB CC(C)Cc1nc(OCC(=O)c2ccc(Br)cc2)c(C#N)c2c1COC(C)(C)C2 8997256 GXRGHFAEVUDZBB-UHFFFAOYSA-N 457.368 5.027 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9044068 XMOYKXRISSLFKP-QFIPXVFZSA-N 474.969 6.349 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 9271390 IXJADCHFCOMILK-QHCPKHFHSA-N 472.566 6.412 30 40 JKEB C=C(C)CSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9307343 MHXOEXFICYFAHY-UHFFFAOYSA-N 459.706 6.679 30 40 JKEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1 9380109 TUTYXHSZWPCUBQ-UUFSLDAJSA-N 460.327 5.632 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3cccc4ccccc34)n2)cc1 9423840 QCIAHJIVLRMRQU-UHFFFAOYSA-N 450.485 7.093 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 9553612 GYGKXTXVIYSSRY-KMRXNPHXSA-N 454.545 6.382 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccc(Cl)c(Cl)c1 9668256 DCJSJYHUCZKEIX-CCVNUDIWSA-N 498.435 7.459 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\[C@H](C)c2ccccc2)c1 13286135 NBUUWXHPDGFRAX-NRSCBJRZSA-N 492.069 7.257 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 13549031 JAGGBRQTZLQKLP-HXNPFYCNSA-N 467.506 6.663 30 40 JKEB C=CCn1c(C)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 14408259 JSLGQGBXFOMFGA-VSALIHFZSA-N 471.560 5.362 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1cccs1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18198553 FECYZOVSEGJATI-OYLFLEFRSA-N 487.606 5.960 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S 26967895 KFTMRBFICZAWAI-DAJLKQTQSA-N 468.427 5.570 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 44858983 UQHGCLKKVIPDLW-HSZRJFAPSA-N 471.517 5.010 30 40 JKEB Oc1ccc(Cl)cc1/C=N/c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 59483342 MKWBHICKXHHBCJ-STBIYBPSSA-N 487.049 8.288 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 97950432 YEWIJVOWTYFCGA-SMCANUKXSA-N 468.641 7.977 30 40 JKEB O=C(Nc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1)Nc1cccc2ccccc12 98001265 LATJTJBJUIXUEL-UHFFFAOYSA-N 492.366 7.034 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1 100927828 MOZVUXBJHPPCEH-SILRWXEESA-N 496.947 5.990 30 40 JKEB Cc1ccc2[nH]cc(CCN3C(=O)[C@H](CC(=O)Nc4ccccc4)S/C3=N/C3CCCCC3)c2c1 101379539 YANXPIINHPZDMX-SXTXFEDFSA-N 488.657 5.680 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1C 102709284 IUJRLLOCMTVYEI-AYWGPLOBSA-N 488.540 5.687 30 40 JKEB COc1ccc(NC(=O)CSc2nnc(-c3ccc(/N=C/c4ccc(Cl)cc4)cc3)o2)cc1 104299850 NAVXKXFXBWVMPF-VULFUBBASA-N 478.961 5.880 30 40 JKEB CCCC[Sn](CCCC)(CCCC)C1(CCC[C@@H]2CO2)SCCCS1 195752111 QCYSHQDYGWJLSK-XWCOYVICSA-N 493.411 7.510 30 40 JKEB CCCCCCCCOc1c(Br)cc(/C=C2/SC(=S)NC2=O)cc1OC 408540446 RYAZVPFTIPIAOY-FOWTUZBSSA-N 458.443 5.686 30 40 JKEB C=CCn1c(SCc2nc(O)c3ccccc3n2)nnc1-c1cc2cc(Br)ccc2o1 408597173 XYBFTWUXISFTLL-UHFFFAOYSA-N 494.374 5.581 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3sc4c(c3C#N)CCCC4)c2C)ccc1I 408739583 CUCSPCLGWUYMHU-LGJNPRDNSA-N 499.421 6.570 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1ccc(Cl)cc1 408799059 XWBVNJNXIGRBLU-JFDXAFBFSA-N 465.962 5.680 30 40 JKEB C#CCOc1ccc(Cl)cc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 408870571 WBKPATSUENAJNM-UHFFFAOYSA-N 472.953 5.100 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)S/C1=N\c1c(C)cccc1C 408907871 PREJNFSXQHRJIX-ACQOKJFWSA-N 486.637 6.823 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1Br 408912201 MIJKYYFJEMHAMM-WNIMSWJZSA-N 493.426 6.570 30 40 JKEB O=C1C(=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)c2ccccc21 408914053 XHEHAFDNVGMRHE-UHFFFAOYSA-N 453.719 6.144 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1C 408914102 STHPGTSIUCYABX-HQAJQCFLSA-N 478.617 7.215 30 40 JKEB CCOC(=O)COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1 408972513 UTKZOZDHBPVKJG-RDRPBHBLSA-N 490.625 6.352 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OC(=O)c1ccccc1 409026477 QIJOLLOROBXJMV-CVKSISIWSA-N 488.525 5.782 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)cc1 409046746 LOYRDMFCMJPSMX-KIBLKLHPSA-N 470.139 7.538 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccccc1F 409124421 AAFFVDRKPXWGLW-BKUYFWCQSA-N 466.921 5.458 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(C)n(C3CCCC3)c2C)C1=O 409134721 PKIKOVAISWWPES-JCMHNJIXSA-N 466.603 5.772 30 40 JKEB C=CCc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(OCC)c1OCC 409210180 IOMONSFYDDPMHO-MGMNCFQJSA-N 450.648 7.047 30 40 JKEB COc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCC(=O)Nc1ccc(C)cc1 409213173 RIZXACVXILCHQC-WAWHQBRESA-N 481.618 5.110 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1OCc1ccc(F)cc1 409299869 SNEGLXIZXMZOBF-UHFFFAOYSA-N 455.533 6.045 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409300076 UMQYOVSIXGDDRN-GOSISDBHSA-N 467.525 5.878 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc(C)c1 409315615 JIXUGGBJKGSRIN-QGZVFWFLSA-N 463.379 5.654 30 40 JKEB CC(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409320750 CPULVRJCQYYRRQ-UHFFFAOYSA-N 452.396 6.212 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409357098 IULNGROZQAVNKT-UHFFFAOYSA-N 481.578 5.114 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409365196 ZDBQHZKOZQSBHK-UHFFFAOYSA-N 495.699 5.440 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c1 409408290 XIBZHZKNAFEHQE-UHFFFAOYSA-N 476.536 5.140 30 40 JKEB CCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083806994 NGOWSYXGGGAWHG-UHFFFAOYSA-N 488.206 6.515 30 40 JKEB CC[C@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531337312 XHZAKOAXFXYDCN-BKSUQSSZSA-N 499.453 5.798 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)c(C)c2)[C@H](C)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037875256 MXLCANJCYWNISI-ZPIFVSINSA-N 458.982 6.255 30 40 JKEB Cc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 985252 HBARLUBOCMXGNF-CHJDUVSTSA-N 480.564 5.760 30 40 JKEB Cc1c(Cl)cccc1/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C 1415935 DINZKRXFVOSGLQ-TZBHCYISSA-N 456.782 5.545 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2sc3c(c2c1=O)CCCC3 2195889 ADYOMNNILPFEGW-UHFFFAOYSA-N 461.612 5.407 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)cc1OC 2447208 XUWNLUAKGMLUOH-MFOYZWKCSA-N 456.873 5.658 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cc(C)cc(I)c4O)ccc3o2)cc1 3050822 HIIQZCCKTGXITO-WYMPLXKRSA-N 468.294 6.172 30 40 JKEB COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 6136378 CDDMJPILHGOSJD-UHFFFAOYSA-N 496.548 5.935 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)OC3CCCCC3)n2)cc1 6246026 XNHSMXWCSGJUDP-UHFFFAOYSA-N 477.029 7.217 30 40 JKEB O=C1/C(=N\Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 8925906 WAJGMDFUYQUYHN-QQTULTPQSA-N 499.270 5.029 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1OC(C)C 9197273 PDRKNTWRSTYSNV-LSFURLLWSA-N 493.172 5.518 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCOC)cc1 9435243 JYHSUBHBQAZKPT-NDEPHWFRSA-N 499.607 5.751 30 40 JKEB N#Cc1cc(C(=O)c2cc(F)ccc2OC(=O)CCC2CCCC2)cn(Cc2ccccc2)c1=O 9491026 MVDAXYPFABBDFF-UHFFFAOYSA-N 472.516 5.014 30 40 JKEB Cc1ccc(C(=O)O/N=C(\c2ccc(Br)cc2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 12954457 AOMRXCRQHNMSFF-CWGARUPCSA-N 468.778 6.776 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2nccs2)ccc1Cl 13141264 XCEAXTGJFZUVOD-UHFFFAOYSA-N 468.387 5.084 30 40 JKEB C=CCO/N=C1\CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(OC)nc1 14007353 NRCRGYZDKXRXHH-SGWCAAJKSA-N 480.406 6.190 30 40 JKEB FC(F)(F)c1nc(N/N=C/c2ccc(Cl)cc2Cl)sc1-c1ccc(Cl)cc1 14922469 PGYFFMRRYBSKIO-KTZMUZOWSA-N 450.700 7.235 30 40 JKEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)O1 16429624 KIHOHOQBIJEEIG-HXUWFJFHSA-N 469.393 6.565 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3/S/C(=N/c4ccccc4Cl)NC3=O)cc2[N+](=O)[O-])cc1 32124815 SIGHGAVDDCYDFK-FYJGNVAPSA-N 481.986 6.599 30 40 JKEB CCOc1cccc2cc(C(=O)/C=C/c3csc(N(C(C)=O)c4c(C)cccc4C)n3)oc12 40005010 BKBNDAYDCRBSRY-OUKQBFOZSA-N 460.555 6.486 30 40 JKEB CCCCCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)C)c1 82227324 XFBPLFFEZVVMDA-UHFFFAOYSA-N 474.770 9.427 30 40 JKEB N#Cc1c(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)sc2c1CCCC2 101942960 AYCJYEJEKQKIDB-MIILVSKZSA-N 486.622 5.663 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 102528444 USIJYJLHIBETBV-ZHHPLPSFSA-N 470.550 5.548 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccco2)cc1 102534160 YQPCZUUMCCCSPG-IUKMQXEJSA-N 469.493 5.382 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 102701692 ODBMHAHXNRMVFV-NXLSWJSLSA-N 484.577 5.802 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1 102872188 FFRSHNWFBVRDMS-NPJIAGGLSA-N 485.561 5.850 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102886038 YHPKTFRQCRIXDQ-NPJIAGGLSA-N 498.604 6.192 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC 106897434 XAHZYDFZWGZSFQ-IEOAWGNMSA-N 465.637 5.499 30 40 JKEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc([N+](=O)[O-])cc2)ccc1O 408721222 MTBLQDKOHQCMGI-FOKLQQMPSA-N 467.279 5.137 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1Oc1c(F)c(F)c(F)c(F)c1F 408735777 WTLMTVKXCAOFRJ-WXMAUWIXSA-N 478.442 6.746 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc(/N=N/c2ccccc2)ccc1O 408740906 JBCKSDQMTPUNQC-GCXSCIGLSA-N 479.359 6.462 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1 408793521 FOYDCEWOPQNYAV-XMMPIXPASA-N 471.940 5.660 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3C)c2C)S1 408863303 LRTZRWIYYSBJKO-UUYOSTAYSA-N 450.007 6.564 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 408901614 GURSFNGBVCRMMM-JJIBRWJFSA-N 473.619 6.409 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccc(C(=O)O)cc1 408905147 UJJYVSDVTZHITF-YZSQISJMSA-N 496.563 5.897 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(C)C)cc3)C(=O)N2c2ccc(C)cc2)cc1 408913049 PHCOWXNDXFUOSU-GIEPNVOJSA-N 456.611 7.147 30 40 JKEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc1OCC 408923148 OYWZBAAIIXTYPN-UHFFFAOYSA-N 495.619 5.753 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2cccc(Cl)c2Cl)sc2c1CCCCCC2 408973094 YSFUNIAEGMLZKL-JFLMPSFJSA-N 457.426 7.717 30 40 JKEB COc1cc(-c2c(-c3ccc(C)cc3)cnc(N)c2C#N)ccc1OCc1c(C)cc(C)cc1C 408983841 DLYBIDVPWYMNDQ-UHFFFAOYSA-N 463.581 6.691 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OC(=O)c1cccc(C)c1 409025715 ZLHKASPSGBIDHD-RWPZCVJISA-N 492.000 6.836 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(Cc4ccccc4Cl)c4ccccc34)c2C#N)C1 409080010 KPJGDECITIRORX-DJLXCBRGSA-N 486.084 8.178 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1c(Br)cc(/C=N/O)cc1Br 409092588 VOZBKXLRUFOBLG-CGOBSMCZSA-N 484.022 5.739 30 40 JKEB CC(=O)Nc1ccccc1Sc1ccc(/C=N\c2cccc(Br)c2)cc1[N+](=O)[O-] 409117632 POHSKEKERRDPIS-QRVIBDJDSA-N 470.348 6.218 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)c1C 409172987 JZIKGOXNVLNXQU-ZMOGYAJESA-N 485.565 5.297 30 40 JKEB CC(C)OC(=O)COc1ccc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 409187296 OOPIJLAMVASZDQ-MFKUBSTISA-N 450.516 5.827 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc(O)cc2)ccc1Sc1n[nH]c(-c2ccc(Cl)cc2Cl)n1 409196178 XJPTZZIOKLTXPW-BHGWPJFGSA-N 486.340 6.294 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccccc1 409207877 BVSWRJMRLZAUJW-MZJWZYIUSA-N 457.357 6.469 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1cccc(Cl)c1 409208482 CLZWTGXSBASZDR-NDZAJKAJSA-N 457.957 7.861 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2OC)SC1=Nc1ccccc1 409231065 BCODNNAADKNWDF-MMKHHPBPSA-N 465.619 5.326 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccccc3)c2)C2=C1CCCC2=O 409266041 VWJXEQQSVXCOTD-UHFFFAOYSA-N 470.569 5.137 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(C)(C)C 409277796 CQDVAONBMNPEQP-UHFFFAOYSA-N 477.605 5.769 30 40 JKEB N#Cc1ccccc1COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409284236 URVJLCXBLHRCSO-UHFFFAOYSA-N 462.553 5.777 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(F)cc1 409290690 AJDAGFMNHOECHH-UHFFFAOYSA-N 495.396 5.885 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2C)c1C 409300708 AIASLMRXNBQNGG-INIZCTEOSA-N 491.433 6.271 30 40 JKEB Cc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc2n1C(C)C 409302116 DDFIPYBKBGLLOV-UHFFFAOYSA-N 460.537 6.536 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1 409358845 HDJJKIDJNADGQB-UHFFFAOYSA-N 486.475 5.392 30 40 JKEB CCOc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409404594 QDSJQUKGPJQFBS-UHFFFAOYSA-N 478.346 5.116 30 40 JKEB COC(=O)C1=NN(c2ccccc2Cl)[C@@]2(S1)SC(C(C)=O)=C(C)N2Cc1ccccc1 2170616 SOAFJZWQARMZQK-JOCHJYFZSA-N 474.007 5.061 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(Cl)c2)c1 2770320 LAXQXLILZHJRKH-JOCHJYFZSA-N 497.975 5.028 30 40 JKEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1OCC 2799400 MUUHBXCDIQUFFT-UHFFFAOYSA-N 467.565 5.715 30 40 JKEB CCOC(=O)c1sc2nc(C)n(/N=C/c3ccc4c(c3)c3ccccc3n4CC)c(=O)c2c1C 3194119 MJNSHCRDYSRFFI-MZJWZYIUSA-N 472.570 5.262 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)n2C(C)C)cc1 3350605 SOYQHJCIVSNTCN-UHFFFAOYSA-N 481.647 5.467 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(F)c(Br)c1 6077115 WFOXPKGMJMEBGA-DEOSSOPVSA-N 450.351 7.051 30 40 JKEB O=C1N/C(=N/c2cccc(Br)c2)S/C1=C\c1ccc(-c2ccccc2C(=O)O)o1 8445232 OTMSBYYZDVIXIM-WQRHYEAKSA-N 469.316 5.299 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1 8820842 PASDOSZONUJRMP-IWIPYMOSSA-N 495.000 6.218 30 40 JKEB C/N=C(/S)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1 9096708 WOGKVVIRZFPLLF-MRXNPFEDSA-N 453.203 5.278 30 40 JKEB aggregator O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)N(C(=O)Nc1ccc(Cl)cc1)c1ccccc1N2 9264149 WTNCBZTULSAGBU-RUZDIDTESA-N 478.379 7.206 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 9380498 CFGMDYPIRDCDLT-QHCPKHFHSA-N 491.927 5.308 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 9463975 FRLZJBRLEXCIQV-GKVSMKOHSA-N 473.956 5.484 30 40 JKEB Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2-c2ccncc2)cc1C 9594910 VQKZZSZFLKBGNE-UHFFFAOYSA-N 486.626 5.099 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccoc1C 9874734 CJBZDJWMQBCVCX-UHFFFAOYSA-N 452.605 5.536 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 10119097 ZUPKTFPULIJNKZ-MZJWZYIUSA-N 474.344 6.003 30 40 JKEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccccc1F 12413063 LHCVEHSMDAJVFR-OUDXUNEISA-N 489.568 5.598 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 14273256 KYBFQOMQVAFQSR-OMDQHUAHSA-N 457.382 6.963 30 40 JKEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccc(C(C)(C)C)cc3)Nc3nc(C)cc(C)n3)c2c1 14671803 RGDOEQIADJIUDY-UHFFFAOYSA-N 498.631 5.321 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C\c3cccs3)sc3c2CC[C@H](C)C3)cc1 15945888 JWIQCUTZYAVHKK-XFRWHIHTSA-N 452.601 6.114 30 40 JKEB C=CCn1c(CSc2ccc(C)cc2)nn(CC(=O)Nc2c(C)cc(C)cc2C)c1=S 16769640 GNARMHJCXKCDRR-UHFFFAOYSA-N 452.649 5.765 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(CC)cc2)cc1Cl 16805664 OAUBBYYTFURIBT-DEOSSOPVSA-N 486.008 5.695 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3)nc(O)c21 17242399 NLJNMAGBMZMXKI-OAQYLSRUSA-N 473.598 5.684 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NC1Cc2ccccc2C1 21722061 WEYPSQQCOMIFFX-MUUNZHRXSA-N 469.610 5.012 30 40 JKEB Cc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1 21722190 BKLIAKCYINTHFO-SANMLTNESA-N 455.558 6.745 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C 24303485 DKSWQXKDJOVIMI-SANMLTNESA-N 476.617 5.213 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C2=O)c2cc(OC)ccc21 28182696 KNMJJLHIMFPCNK-VYYCAZPPSA-N 497.547 5.717 30 40 JKEB C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 38843443 SFEUTIOWNUGQMZ-KWBPNQCJSA-N 468.766 8.596 30 40 JKEB CCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 51366918 WZMLRHOGDCCBTN-VAVHGKRESA-N 474.424 5.400 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 59105863 CXQGSDGTATXKMN-UDWIEESQSA-N 473.356 6.603 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102694831 XRYRIBAOFPDCPS-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)cc2)c1 102725614 GEZVQAUBYYYLCQ-ZZIWUOEGSA-N 484.577 5.856 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccccc3)c(Br)c2)nc1 111459022 IQBYQUAOJUWJRE-RMORIDSASA-N 461.703 5.431 30 40 JKEB CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 253577703 XJMFZABEWKESKK-DNTJNYDQSA-N 466.102 5.384 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)SC1=Nc1ccccc1 260562629 AVDKOUMAOZDWSF-MNAJPBKWSA-N 482.049 6.222 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccccc1C#N 408593013 NYWRTXXFFYPAKJ-LGJNPRDNSA-N 451.866 5.258 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OCC)c2)S/C1=N\c1ccccc1 408913260 SKKMXWXGSKPPSQ-HNEFAFEWSA-N 468.575 5.041 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OCC)c2)C(=O)N1CC 408928459 BNMAXROYGMUEOE-DRMKFXMXSA-N 459.011 5.938 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc(C)cc4)c4ccccc34)S2)cc1 408955478 XJTONNBTCBBUOO-WGOQTCKBSA-N 467.594 6.288 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)S2)cc([N+](=O)[O-])c1C 408986011 OMIZKHUAKBVVFP-MTJSOVHGSA-N 481.618 6.404 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N/c1ccc(Cl)cc1 409079614 LGTOMLNEPKHJLW-BTXMDORFSA-N 499.120 7.901 30 40 JKEB C=CCc1cc(CNc2ccccc2CC)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409118004 SATUDACLKMTVSW-UHFFFAOYSA-N 465.615 6.064 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccccc1C(=O)O 409199819 DNQOLTLDQOKRRA-JMIUGGIZSA-N 486.380 5.991 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1 409201239 KTKWGRLPEKKYDT-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 409203613 ZHRBHHYJEDKAGD-KKMKTNMSSA-N 493.228 7.711 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2)cc1 409219300 LBEUAJDYWTVPHP-UHFFFAOYSA-N 470.569 5.056 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O)ccc2ccccc12 409311228 DXTLKHWYYLFFGF-UHFFFAOYSA-N 450.336 5.243 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(C)(C)C 409320889 DBSCPJVQMWXILO-UHFFFAOYSA-N 499.453 5.485 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OC(C)C 1531258648 LEIXIXRRMAIIBG-BRJLIKDPSA-N 492.801 5.443 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(Cc2cccc(F)c2)c2ccccc12 1531384882 MVJSEJNLYGCEEJ-KCSSXMTESA-N 472.523 6.088 30 40 JKEB CCCCCCCCCCC[C@@H](C[C]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 1560410688 FMIIUPKPTXJLDK-GSDHBNRESA-N 494.737 7.045 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)cc3Br)n2)cc1OC 662032 NOWROJLKKLKPLB-UHFFFAOYSA-N 498.402 5.439 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1O 826377 NOVYSOQTEADQNY-DHRITJCHSA-N 466.335 5.788 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1 1414710 GPEDLHSGRFLYSG-HHHXNRCGSA-N 496.563 5.315 30 40 JKEB Cc1ccc2occ([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)c(=O)c2c1 1459514 MUMHMWOUMKDPOJ-QMTYFTJSSA-N 454.551 6.142 30 40 JKEB CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)cc1 2097907 ARURZXHUCPEZEN-UHFFFAOYSA-N 451.595 6.919 30 40 JKEB CCCCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(ccc3cc4ccccc4cc13)O2 2275848 CDINBRXIQIYIDO-XIFFEERXSA-N 476.664 8.942 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)c1cccc(Cl)c1)C(F)(F)F 2370520 XSHJJMIDAIUSMT-DEOSSOPVSA-N 490.909 5.057 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C#N)C1 2742615 ZJXSHXNNQMCSKH-HXUWFJFHSA-N 479.649 7.628 30 40 JKEB O=P1(N/N=C/c2c(O)ccc3ccccc23)C=C(c2ccccc2)OC(c2ccccc2)=C1 3201802 DJAIYFTYDREJHD-OGLMXYFKSA-N 452.450 6.774 30 40 JKEB N#Cc1ccc(C(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 3237581 AXIDDHALPWSATC-FQEVSTJZSA-N 458.823 5.767 30 40 JKEB COc1ccc(-c2oc(NC(=O)COC(=O)c3ccccc3)c(C#N)c2-c2ccc(OC)cc2)cc1 3305340 AHMOCGAYKBQVPI-UHFFFAOYSA-N 482.492 5.298 30 40 JKEB Cc1c(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)oc2ccc(Br)cc12 3432102 WNRRSYOLVAVQBL-UHFFFAOYSA-N 485.388 5.772 30 40 JKEB COc1cccc(/C=N/c2ccc3cc4ccc(/N=C/c5cccc(OC)c5O)cc4nc3c2)c1O 4045039 CKSMRXQKYGWUBH-RVSCTIAXSA-N 477.520 6.318 30 40 JKEB biogenic,in-vitro CCCCCCCCOc1ccc(/C=C/c2ccc3cc(Br)ccc3n2)c(F)c1F 8383550 BNZKEZQHYCQDJX-XYOKQWHBSA-N 474.389 8.185 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 8743006 QJHFRTPBLGPDDI-JOCHJYFZSA-N 491.613 5.714 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 8811918 AZLZUZWUETUDEG-KVSWJAHQSA-N 498.237 7.402 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1 8818454 WQEZVXSUPBFKLO-CCVNUDIWSA-N 454.921 5.263 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821117 MFKQMZOZXFRIOW-WOJGMQOQSA-N 459.405 5.765 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OCc1ccccc1Cl 8993698 ZFERQCSGESIVSP-UZWMFBFFSA-N 493.994 7.531 30 40 JKEB COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CSc1nc2ccccc2s1 9065031 FLDSHQHEAPQGIV-VQHVLOKHSA-N 475.679 7.396 30 40 JKEB CCOC(=O)Cc1ccc(-n2c(C)cc(/C=N/NCc3c(Cl)cccc3Cl)c2C)cc1 9196659 OHBFCVQJFAVCJF-MZJWZYIUSA-N 458.389 5.630 30 40 JKEB Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n(C2CCCCC2)c1C 9201599 LGHZAQGJCYWKOD-NRFANRHFSA-N 469.655 5.205 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 9334174 ANNKDABEHJBWRB-QFIPXVFZSA-N 474.513 5.535 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c1 9419421 HLJGKZZZLRAKRL-IMRQLAEWSA-N 463.489 6.649 30 40 JKEB CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1 9805249 CTIFPUJIPYLEFK-PBBNMVCDSA-N 454.570 6.464 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccc(-c2nc3ccccc3s2)o1 12289588 BMZMHLVWEKTTGM-MUUNZHRXSA-N 476.601 7.910 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(Br)s1 12348077 RPFJCJZQUIALIN-SFHVURJKSA-N 470.392 5.190 30 40 JKEB N#Cc1c(N)nc(SCC(=O)c2ccc(C3CCCCC3)cc2)c(C#N)c1-c1ccc(O)cc1 13027723 JNKIYPINPAEYQW-UHFFFAOYSA-N 468.582 5.802 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 14117901 BKNWZGVDWOGQMR-UHFFFAOYSA-N 476.524 5.410 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C)cc1C 14134210 AGODWFMOGOKRDV-UHFFFAOYSA-N 464.635 5.823 30 40 JKEB COc1ccc(C(=O)/C(=N\Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 16216094 MZEJAAMTXWFYAK-NJNXFGOHSA-N 463.342 5.084 30 40 JKEB Cc1cc(I)cc(/C=N/c2ccc(N3CCCCC3)c(Cl)c2)c1O 16269524 IRUFHWUHMNVDIB-WSDLNYQXSA-N 454.739 5.700 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc(OCc3ccc(F)cc3)cc2)nc1SCc1ccccc1 16733031 RQIIDYFVMAITAP-UHFFFAOYSA-N 494.513 7.649 30 40 JKEB C=CC(=O)N1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1 16957517 FBZOBWNZGBPYHT-DUGOVBPYSA-N 467.179 6.365 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(C)c(Cl)c1 18077968 CFOAWZCXQVJFAO-HOPLIYESSA-N 481.927 5.814 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 18173390 JJYWGXPTOSJDRT-TVBXNAKKSA-N 458.539 5.437 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2cc(Br)ccc2O)cc1 18195752 UPXLPNCNWBSZLS-JOCHJYFZSA-N 464.363 5.522 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 19818136 RPUDOTDNZXOYSB-XMMPIXPASA-N 453.579 5.184 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1 59463715 JWMBZDAZXTUYHC-DHRITJCHSA-N 454.338 7.443 30 40 JKEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cc(Cl)cc(Cl)c2)=N1 62750989 YQVFIQPLLAIYOE-UHFFFAOYSA-N 483.808 5.569 30 40 JKEB O=C(/C=C/Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(OCc2c(F)cccc2Cl)cc1 100418343 OCBBSJQVANVBTR-ZHACJKMWSA-N 484.276 7.539 30 40 JKEB CCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC 100503824 DXDASTIIMRRGJG-ICFOKQHNSA-N 492.873 11.658 30 40 JKEB CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc4ccccc4s3)C(=O)c3ccccc32)cc1 100822503 PHSIZVVDRGZEDU-MEFGMAGPSA-N 490.631 5.909 30 40 JKEB O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2c(O)ccc3cc(Br)ccc23)cc1 101021346 BHBCOBMLXCIRDU-FSJBWODESA-N 488.388 5.316 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 101287285 CQFQMAOBTNTHDP-CZNAVJSXSA-N 468.553 5.392 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)nc1C 102698800 UQTQLMYXPAYHEO-YDJIHCHBSA-N 494.569 5.279 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1 102863212 IANOYSODGDSCSS-NHFXJNLRSA-N 480.542 5.522 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)S/C1=N/c1ccccc1 223555757 UASSDAZIQVDTMZ-IEMRBVLGSA-N 491.701 6.828 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCC 408531349 PKCQCRCUDWBBHE-AQTBWJFISA-N 459.365 5.304 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1 408574610 ABTDWRFGLKTDCE-UHFFFAOYSA-N 461.901 5.219 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN(C3CCCCC3)C3CCCCC3)c2C#N)C1 408583707 WVNFIOWSUIMTNN-IBGZPJMESA-N 455.712 6.677 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(Br)c(Cl)c3)c2C)cc1 408773000 OVOMNVJWPAXKKZ-DHRITJCHSA-N 459.771 6.437 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c1OC(C)C 408813814 OXOSWMOSOTUBQL-YUMHPJSZSA-N 454.636 6.236 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCCC2 408859993 WWBZQJXGFWOIOJ-FDVSRXAVSA-N 495.431 8.197 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408938643 LIXXCZJFTHGBMW-JZUREXBKSA-N 499.452 7.899 30 40 JKEB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccccc2C#N)=N[C@@H]1c1ccccc1 408992984 VKDFDTQONSAQJS-XMMPIXPASA-N 453.567 5.466 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 409075176 PGRQPCHFCLDQRR-XODNFHPESA-N 497.433 6.279 30 40 JKEB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(Cl)c1OCc1ccccc1C#N 409086493 DWJYLTJUKGWTMT-XKZIYDEJSA-N 496.032 5.532 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc2ncccc2c1 409099228 PTGTWVSEYVZMGO-XODNFHPESA-N 453.424 6.015 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cccn1-c1cccc(C(=O)O)c1 409102312 YRRVLBFONWRUIN-BOPFTXTBSA-N 458.326 5.374 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2C)cc(OCC)c1OCc1ccc(Br)cc1 409114252 ILVQFBXOVOHKJH-UHFFFAOYSA-N 480.446 7.384 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409213611 VDMMJAXELZLJBD-KVSWJAHQSA-N 483.222 8.337 30 40 JKEB Cc1cccc(COc2ccccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409291739 BRHBYVJEPUYSNM-UHFFFAOYSA-N 451.570 6.214 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cc2cc(Cl)ccc2o1 409350013 WWFHZLRDWLXLJL-UHFFFAOYSA-N 452.967 5.824 30 40 JKEB CC[C@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 1531177829 HHALLYYTHHALLZ-OPAMSOAESA-N 486.410 5.525 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(F)c(N2CCCC2)cc1C 1531311711 CBTXCHZBIPAQQX-FYDYWCEBSA-N 485.401 5.602 30 40 JKEB C=C(C)[C@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037874726 ACKPGHXHPKPBBI-YHZQYDDPSA-N 454.994 6.563 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1 1467874 TYVWSHUAUOYNKL-AKJBCIBTSA-N 476.960 6.042 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccc(Cl)cc1 2251638 GHSTVRZPCDPRMF-JJFYIABZSA-N 487.802 7.020 30 40 JKEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 2624313 XUFKGIJSTIETNW-JOCHJYFZSA-N 474.417 5.388 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1 3093082 LJQJVJGZBYWENX-NDEPHWFRSA-N 488.414 8.716 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/N(Cc2ccccc2)C(=S)Nc2ccc(Cl)c(Cl)c2)c1 3300330 KBKCHYYJADSMHI-ZMOGYAJESA-N 459.358 6.135 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1C1CCCCC1 3332858 OVFKFDJKKFTAOF-UHFFFAOYSA-N 453.381 5.144 30 40 JKEB Cc1cccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2ccc(F)cc2)c1 4106182 HAJZVXMHYWZRNN-RMEKRLHFSA-N 482.005 6.966 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 4168464 MQJOPPJZHZSNRN-JOCHJYFZSA-N 451.364 5.364 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 5926183 MEZBAAHWLURJKJ-QFIPXVFZSA-N 468.336 6.175 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccc(Cl)cc2)nc1SCC(=O)c1ccccc1 6446009 RZICTYOGGQXENJ-UHFFFAOYSA-N 475.400 7.569 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1cccc(Cl)c1 8811923 XNHAXTMGOVUFLX-UVHMKAGCSA-N 463.792 6.748 30 40 JKEB CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Br 8832427 FLJVDWAHALAHNK-CQSZACIVSA-N 461.425 6.184 30 40 JKEB Cc1ccc([C@H](CCNC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)c2ccco2)cc1 8918118 AVLGIVLUSURHOE-SUBIIBBXSA-N 463.618 5.227 30 40 JKEB biogenic CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4)c3C)C2=O)c2cc(OC)ccc21 8993267 XLFKQNCVVVBHRH-AFUMVMLFSA-N 453.494 5.814 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCC 9234571 IAUTUQONWANEAM-CJLVFECKSA-N 469.628 6.017 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc(F)c3)sc2c1 9339584 LATKAJHRLZEVHM-OAQYLSRUSA-N 478.501 5.518 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 9375219 JXAAXQIFDARDGC-OWJWWREXSA-N 494.374 6.095 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c2ccccc21 9420728 SICUVCGRZVRKKE-ZMOGYAJESA-N 488.337 6.259 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1 9766127 NOQVRSOAXWYJEO-KRWDZBQOSA-N 456.608 5.104 30 40 JKEB CCOC(=O)c1ccc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1 9783056 MFGWXVGUMVZITB-PMERELPUSA-N 491.587 7.586 30 40 JKEB C[C@@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 12895435 DFVKFVZFSRRPAY-GFCCVEGCSA-N 458.996 5.711 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)cc2)cc1C 13549197 JQHQBKJHOWVEPU-QFIPXVFZSA-N 457.954 5.052 30 40 JKEB Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1Cl 13880248 BBZNVGQLSRAODU-YRUIYKTESA-N 481.980 5.948 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1cccc(C)c1 14082114 PSRYOCUYISNJGX-UHFFFAOYSA-N 482.034 5.947 30 40 JKEB CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Br)c2)cc1 15979723 VJYCAFVCJFOLHC-JVWAILMASA-N 490.357 6.140 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)c(C)c1 16713606 ZYVVYAPJKDSTRA-UZXDDYOISA-N 489.666 6.412 30 40 JKEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc3c(c1)C[C@@H](C)O3)O2 16741298 PAJJVJNBGSYVCX-LNIIIOKPSA-N 478.504 5.266 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 20035488 XSOJZWSFKKLGKC-UHFFFAOYSA-N 461.901 5.137 30 40 JKEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1csc(-c2ccc(Cl)cc2)n1 23983347 CBPKBWUBVDHYJQ-UHFFFAOYSA-N 472.998 6.251 30 40 JKEB Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=N\N(c3ccccc3)c3ccccc3)cc2)cc1 26895218 WCVWLLLVYFDRTB-NQUVTRGKSA-N 467.616 8.945 30 40 JKEB CCOc1cc(Cl)cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O 38162646 QKSRXBVSKOCTBN-RPPGKUMJSA-N 455.297 5.649 30 40 JKEB COC(=O)c1cc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)ccc1Cl 59249772 LFDUKQPNEBQEQP-AUEPDCJTSA-N 485.186 7.037 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccc(Br)cc1 59265854 GZOMVQYMHJNUON-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB CCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCC 59490903 DFKBFBPHOGVNGQ-OCEACIFDSA-N 480.774 9.251 30 40 JKEB C=CCN1C(=O)[C@@H](Cc2ccccc2C)S/C1=N/N=C/c1ccc(OCCCC)c(OC)c1 95471439 XDXWZEHIFZMVDV-RPFIXQKASA-N 465.619 5.245 30 40 JKEB COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-] 100287161 CBBCNDPZNFMWTD-JWMLTMDESA-N 459.527 5.276 30 40 JKEB COc1ccc(N/C=C/C(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)cc1Cl 100293378 ZFLQVEZXRKHIMW-ZHACJKMWSA-N 462.760 7.043 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cc(Br)ccc1O 100415008 GFKORFVSFDTMHO-IBGZPJMESA-N 450.332 5.092 30 40 JKEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102506908 HMNUZFWYNSOHIX-YDJIHCHBSA-N 484.961 5.144 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 102507823 BKNLREGFAPKCRV-XCSSDTEYSA-N 468.553 5.150 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102523502 WZPQJSRYWNIJRM-HOGKFDNTSA-N 458.539 5.947 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102865193 SGLIYAPLBMRWQQ-NHFXJNLRSA-N 462.552 5.301 30 40 JKEB Cc1ccc([C@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1 102945630 UOYKLIOXIYKNJD-RHGSLLQMSA-N 453.574 6.490 30 40 JKEB O=C(/N=C1\S[C@H]2c3cccc4cccc(c34)[C@H]2N1S(=O)(=O)c1ccccc1)c1ccccc1 102961731 IDZMOEJPSFIVKN-VZRRWPJGSA-N 470.575 5.570 30 40 JKEB O=C1CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(C(F)(F)F)cc2N1 103757006 UCHAEBGCYNJWED-UHFFFAOYSA-N 456.264 5.342 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 104319394 IFGQHPRXNWDJOT-YTTGMZPUSA-N 496.179 9.703 30 40 JKEB CC(=O)c1ccc(O/C(=N\C2(C(Cl)(Cl)Cl)Oc3ccccc3O2)C(F)(F)F)cc1 105907070 XBARXCATAWHNFD-MYYYXRDXSA-N 468.642 5.724 30 40 JKEB CCCCCCCCCOP(O)(=NS(=O)(=O)c1ccccc1)OCCCCCCCCC 334157867 OYTZLNRGSMEIOJ-UHFFFAOYSA-N 489.659 7.848 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(C)ccc1OC 408594622 IUOUYRDDYSUIJS-UHFFFAOYSA-N 474.586 5.244 30 40 JKEB CCCCOc1ccc(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408722542 JZEFOXZDIPIVQS-RDRPBHBLSA-N 485.609 7.932 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(Cc2ccc(F)cc2)c2ccccc12 408790155 UJNVNMWENMMTQA-SANMLTNESA-N 478.523 5.570 30 40 JKEB CCOC(=O)c1c(/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)sc2c1CCCC2 408811273 ATHNDRITRVSWPJ-OKCVXOCRSA-N 467.594 6.429 30 40 JKEB COc1cc(C)c(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1C(C)C 408864871 AAUIODYKXHSNPJ-BIUMFVNKSA-N 462.659 7.310 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4C#N)c3)S2)cc1 408886132 IFZWMWGAPUXDBC-UUYOSTAYSA-N 472.482 5.159 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccc(C)cc1 408913017 PAWCEJRBOLDVGH-GFVVYQSLSA-N 485.436 7.966 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1cccc2ccccc12 408915807 ZFOCZBWFFBRMBL-UHFFFAOYSA-N 460.529 6.619 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccc(Cl)cc1 408930601 ZHKGBUQEEPVFJO-AUNKUFDMSA-N 495.826 5.612 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408940462 OAGFTUMPBWRVHH-UEWURZGNSA-N 452.598 7.370 30 40 JKEB N#Cc1ccc(COc2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc2Br)cc1 409029976 BCUWPVGTGSRPBQ-HIUVJMHLSA-N 498.196 5.614 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 409076640 BKVZDMKCOGESKR-GTRXGASASA-N 480.589 6.244 30 40 JKEB CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccc(C)cc1 409132826 LCMOUEGGVHMHPQ-UHFFFAOYSA-N 490.357 5.131 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccccc3OCC#N)c(C#N)c2-c2ccc(OC)cc2)cc1 409145180 MYGZQSXKIJFFAR-FDAWAROLSA-N 463.493 6.155 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc2ccccc2c1 409217172 SWKNDZJTMFKMCE-KKUKGBFASA-N 474.626 6.517 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)S/C1=N/c1ccc(F)cc1 409236157 DOBDXVDMMWHOTI-HLMYEUOZSA-N 473.548 6.592 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S1 409238203 MARNZTQZUCSZEF-LPYMAVHISA-N 469.393 6.772 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc3ccccc23)c1C 409283359 QSGHEGYRKITMCI-UHFFFAOYSA-N 499.412 6.164 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2Cl)c1 409284699 VJRKPXRCDCVLQH-UHFFFAOYSA-N 496.792 5.836 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC 409286147 YXLFCDRBILHKPY-UHFFFAOYSA-N 453.498 5.489 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OC 409303534 HHQKQQBSWMLDLX-UHFFFAOYSA-N 459.889 5.363 30 40 JKEB C=CCOc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409312471 LHSOAEKONPSRBM-MRXNPFEDSA-N 483.410 5.186 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1 409361814 PYJBALRRCFZZDC-UHFFFAOYSA-N 493.485 5.613 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409362094 RAIRZKXKUBNYID-UHFFFAOYSA-N 466.676 6.060 30 40 JKEB COc1ccc(N=C2S/C(=C\c3ccc(OCC#N)c(OC)c3)C(=O)N2Cc2ccco2)cc1 409387851 SDRYVQRHLVWNLX-YOIRLTMBSA-N 475.526 5.003 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C(C)C)c(OC)cc1C 1531238175 AMBVJADOVZSBMV-WEPAEKJRSA-N 470.411 5.995 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(C)cc2)nc1C 702928 VDLHTWXHQIAXQR-OAQYLSRUSA-N 472.522 5.492 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccc(F)cc3)sc2c1 703125 XVBPKKWFNFIQGL-XMMPIXPASA-N 498.535 6.581 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC)cc1OC 709675 FXENSCIJOFHWHY-KWMCUTETSA-N 456.542 5.692 30 40 JKEB Cc1ccc(-c2nc3c(C)cccc3o2)cc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 2053232 QRZYGZQSEYMBOX-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl 2055207 OOLQGCGKGUSZQQ-FQEVSTJZSA-N 450.406 6.331 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1 2084838 ZAKOSCQLAXPDQN-DADJGAKYSA-N 456.611 7.128 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2416774 ZEGLYAGQBFGEBC-UHFFFAOYSA-N 469.545 5.042 30 40 JKEB CC(C)c1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)cc1 2753790 HKSBDZSMAPYWQS-SFHVURJKSA-N 465.622 7.335 30 40 JKEB Clc1ccc(C#C[C@H](Cc2ccccc2Br)c2ccccc2Br)cc1 3114433 ZXEVXZOATMTSHX-QGZVFWFLSA-N 474.623 7.243 30 40 JKEB O=[N+]([O-])c1cc(Sc2ccccc2)c(/C=N/c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1 3667141 HQGPMIUJQOORIH-LFVJCYFKSA-N 464.503 5.241 30 40 JKEB CCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 8398803 MCCZKOPSVNOTQE-UHFFFAOYSA-N 453.689 6.178 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCCn3c(=O)[nH]c4ccccc43)n2)cc1 8451242 MXKHBRHYAHESCC-UHFFFAOYSA-N 484.503 5.473 30 40 JKEB O=C1C(c2ccccc2)=C(c2ccc3c(c2)OCO3)C(c2ccc3c(c2)OCO3)=C1c1ccccc1 8989869 JLAODQGLRPJYDM-UHFFFAOYSA-N 472.496 6.249 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 9066904 XXLTUAOBZDKHKL-QFIPXVFZSA-N 472.522 5.096 30 40 JKEB COc1ccc(N2CCN(c3oc(COc4ccc(-c5ccccc5)cc4)nc3C#N)CC2)cc1 9158463 LOERXTWXXYGIOH-UHFFFAOYSA-N 466.541 5.127 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C)cc3)sc2c1 9241037 SAFUSHSFFITOAV-NRFANRHFSA-N 460.511 5.379 30 40 JKEB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)c1cccc(Cl)c1Cl 10434129 OYWIGGCQYAGVJV-UHFFFAOYSA-N 488.396 5.278 30 40 JKEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc(OC)c1OC 12416601 IKKXREMGMGHVJC-DEOSSOPVSA-N 455.514 5.234 30 40 JKEB CC(C)CN1C(=O)[C@H](CC(=O)Nc2ccccc2Br)S/C1=N/c1ccccc1 13015219 BOSOACBUETZISA-MLSMKVKPSA-N 460.397 5.065 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N 13146903 BJZOVPLVGKMJJW-OEMFJLHTSA-N 467.708 5.736 30 40 JKEB aggregator CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(Cl)c(C(=O)O)c1 13496607 FJJBXYXORIQWLQ-YVQDBNNVSA-N 483.889 5.440 30 40 JKEB COc1cc([C@@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)cc(OC)c1OC 13567927 SRZLTCAXULIOQB-INIZCTEOSA-N 455.938 5.202 30 40 JKEB Cc1ccccc1[C@@H]1C(/C=N/c2ccccc2Br)=C(c2ccccc2)Oc2ccccc21 16362651 DCVMNHDCJDTZMQ-NGUGDGFLSA-N 480.405 8.096 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)Nc1cccc(Cl)c1 21722730 CEWNZWIHZIZPQX-RUZDIDTESA-N 463.990 6.021 30 40 JKEB C=CCc1ccc(OCCn2cc(/C=C3/C(=N)N4N=C(C)SC4=NC3=O)c3ccccc32)c(OC)c1 27549690 GGJWULNZDOEZOU-VKRJAPGXSA-N 499.596 5.096 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)c1 32623149 XHHWWGNQOGIEPO-XMMPIXPASA-N 480.992 5.288 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(C)c(C)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984443 IQFMTZYAKCZPJF-UHFFFAOYSA-N 451.519 5.491 30 40 JKEB C/N=C1/S/C(=C\c2cc(OC)c(OCc3ccccc3Cl)cc2Br)C(=O)N1C 59104539 AWWUDLRWRSEPKG-WOTIVPMSSA-N 481.799 5.222 30 40 JKEB CC/N=C1\S/C(=C\c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C(=O)N1CC 59105239 VSSZNLYGCQLAGE-XHOZKXSISA-N 489.435 5.657 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)[C@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100741149 GDIYHZZQTFJOHE-DQEYMECFSA-N 464.687 6.791 30 40 JKEB biogenic CCCCCCC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1C(=O)N(c2ccccc2)N=C1C 100923962 STCRDOTXYCPADV-CTHAODRQSA-N 480.525 5.670 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OC)c2)SC1=S 101235610 HILROVLLLQGTFR-MOHJPFBDSA-N 491.682 6.720 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Br)c2)S/C1=N/c1ccccc1 101632457 DLBWNMCRKRYEAH-CWFLJIKZSA-N 481.799 5.449 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 102697595 YMBRJYWCCMCUPX-NPJIAGGLSA-N 474.532 5.330 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102859601 ZNURQDJYMFXKIU-MRJHHRETSA-N 478.570 6.247 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102876857 VHQLJXGOUGTVAK-UVDRRRQGSA-N 484.577 5.938 30 40 JKEB O=C1/C(=C/c2ccc(OC(F)F)cc2)S/C(=N\c2ccccc2)N1C1CCCCCCC1 102926240 LPCVAXBISXIBTM-NALBHJEMSA-N 456.558 7.005 30 40 JKEB O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102928204 FEZNWETVHAQXRK-DWEDTRNSSA-N 466.748 5.248 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2Cl)C1=O 214117530 RPEKBVLUDPLKKX-WOJGMQOQSA-N 464.768 5.904 30 40 JKEB CC1=CC(=O)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](C)[C@@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 245240121 OIEKVVDJPPURMU-BHBFABKRSA-N 488.709 6.392 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)cc1Cl 408738721 NDUAWJAWXDHFAB-UUYOSTAYSA-N 479.945 6.027 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3c(Br)c(C)n(-c4ccccc4)c3C)S2)cc1C 408845606 HXJUYNQDYANDEO-BKUYFWCQSA-N 480.431 6.365 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)S1 408854386 DOIYUFHAWQXPHH-FMCGGJTJSA-N 450.007 6.564 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)cc1 408915187 YLFIUNGYMXOFOG-GYOQDEGTSA-N 452.919 5.840 30 40 JKEB COCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3F)c2)S/C1=N\c1ccc(OC)cc1 408938958 STPFKLRERJMDBE-WAMJVRJTSA-N 492.572 5.664 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1O 408939993 TUGUMAYCNQWACA-MJJQYWGISA-N 455.514 6.276 30 40 JKEB Cc1cc(C)cc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)c1 408947156 ZQRGQEYRBPKURH-UTPIIENQSA-N 484.643 8.460 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409078326 IISKPBCLFPRJCZ-YKQZZPSBSA-N 468.578 6.066 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccccc4C#N)cc3)c2C#N)C1 409078331 HKKCSYWFVVCOET-UFFVZDAASA-N 453.611 6.972 30 40 JKEB COc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@@H](C(C)(C)C)C2 409089765 JYTDJEHZKBVOEP-MUMMCSRCSA-N 450.604 6.181 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=N\c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2C)c1C 409091422 QLKUEILQAYQLIH-DOQXUOTISA-N 487.669 7.024 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 409131177 NLYFXWZVLRBLKI-ZDLGFXPLSA-N 477.756 6.307 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)o1 409231845 MVFQJNNZNXHNDI-RGVLZGJSSA-N 463.902 5.147 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OC)cc1C(C)C 409278386 DJPVMJDGDLEPTL-UHFFFAOYSA-N 471.557 5.403 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409279633 HPBBECSQTAHHDD-UHFFFAOYSA-N 469.166 5.351 30 40 JKEB Cc1cccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c1C 409281538 MTVCEUXXUNUCNC-UHFFFAOYSA-N 463.379 5.374 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(C)cc2)c1 409326417 KDKKIWKYIGTHST-UHFFFAOYSA-N 490.401 5.881 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409358862 HHQOAMHTBKJVRE-UHFFFAOYSA-N 474.655 6.090 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409359967 NSHKUJBGOXRDQF-UHFFFAOYSA-N 466.607 5.098 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)s1 650612 KBMGVPQKQXWVMV-VWLOTQADSA-N 486.033 6.128 30 40 JKEB COc1cc2cc(C#N)c(SCC(=O)N3c4ccccc4Sc4ccccc43)nc2cc1OC 1355216 GQGVGBRVGBQHGY-UHFFFAOYSA-N 485.590 6.045 30 40 JKEB C=CCOc1nc(F)c(Cl)c2c1Oc1cc(Br)c(Br)cc1O2 1837503 SCNMIVRRGVUMPV-UHFFFAOYSA-N 451.473 5.862 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 2084891 YXMXHMOGFRQSLH-UHFFFAOYSA-N 495.442 5.668 30 40 JKEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 2620298 JIQUMQJWCRNSIK-QFIPXVFZSA-N 480.465 5.904 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 2776196 GXKYHKABRHGUNQ-SANMLTNESA-N 459.586 5.823 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nnc1-c1ccncc1 3337957 BKHVDSAGYRSXNL-HSZRJFAPSA-N 469.570 5.201 30 40 JKEB CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 4081701 PVGITMOHCCLYPS-IIMAJNMQSA-N 484.596 6.472 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8816855 NMXIUSGRLXTBPG-IBGZPJMESA-N 466.902 5.334 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 8838323 HGOYMTIEFPDGSO-XMMPIXPASA-N 499.051 5.566 30 40 JKEB N#Cc1c(SCc2cccc(Cl)c2)nc(-c2cccc(C(F)(F)F)c2)c2c1CCCC2 8857425 ZRLCPEZGGGWVRF-UHFFFAOYSA-N 458.936 7.464 30 40 JKEB Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CC(C)(C)C3)cc1 9015826 RLEIRGHNLYWFPL-UHFFFAOYSA-N 484.596 6.793 30 40 JKEB O=c1oc2ccc(Br)cc2cc1-c1cnc(N/N=C/c2cccc([N+](=O)[O-])c2)s1 9514074 GWSKBAJVWAGDFZ-LSFURLLWSA-N 471.292 5.033 30 40 JKEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 11692135 FRUJNTJBIKIHTJ-GBCYJOOSSA-N 459.933 5.383 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OCc1ccccc1 12349781 AUBHBHVCNKYXDE-BCHFMIIMSA-N 484.581 5.343 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1CN(C)CC(=O)OCC 12861366 ZWANHAMRZWYVDW-PHPOKGTFSA-N 459.627 5.159 30 40 JKEB biogenic CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N 13146902 BJZOVPLVGKMJJW-YFNKSVMNSA-N 467.708 5.736 30 40 JKEB aggregator Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2C)cc1 14082212 LVOQOHSTZGDETK-QGZVFWFLSA-N 479.675 5.606 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cccc(Br)c1 16196087 GWBHFUWMMFADLH-YDZHTSKRSA-N 470.279 5.031 30 40 JKEB CCOc1cc(/C=N/n2cnnc2)ccc1Oc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 16689293 UZOPJEMJKJTJJW-MUFRIFMGSA-N 493.531 5.024 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc1 17242462 ALEJFJGQZWTZSS-OAQYLSRUSA-N 491.588 5.823 30 40 JKEB C[C@@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1cc3cc(Br)ccc3o1)C2=O 20649635 FCGPQPWXSFEVRQ-JCRYTKJOSA-N 468.347 5.892 30 40 JKEB Oc1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115215 ZMALSNXRFNCMAL-MWRNPHMMSA-N 498.110 7.299 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1 59102918 VEWZYYVYCQGFFG-RUZDIDTESA-N 483.674 7.256 30 40 JKEB COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)c(OC)c1 59435474 VGXASTPWJQCIQI-CUVDRZIWSA-N 463.965 5.124 30 40 JKEB COc1cc(/C=N/c2cccc3ccccc23)ccc1OC(=O)c1sc2ccccc2c1Cl 59500680 WSVKCXLIVLNOPU-MUFRIFMGSA-N 471.965 7.686 30 40 JKEB CCCCCCCCCCCNc1c(Cc2ccc(C)cc2)c(C)c(C#N)c2nc3ccccc3n12 96021526 CWUYQJZTSSAGOZ-UHFFFAOYSA-N 480.700 8.510 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C 102882935 RIHXUNIHLUDUSV-MRJHHRETSA-N 481.017 6.337 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 119203019 AAJXVQUPOZZQLH-RZUQCWKYSA-N 458.727 7.369 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)S/C1=N\c1ccccc1 223511285 VKRHEQIAXLANDV-YMURDISESA-N 459.659 7.029 30 40 JKEB COc1ccc(/C=C2/CCc3c2c(C#N)c(N)c(C#N)c3-c2ccc(OC)c(OC)c2)cc1OC 226758438 QGKBPTDOGIEGMQ-BOPFTXTBSA-N 467.525 5.200 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3 263613378 ZFHQSJSZZADTSC-MNGVQJHESA-N 484.765 8.309 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(C)cc(-c4ccccc4)n3)c2C#N)C1 408582141 MCEKQLLGDMOBDE-IBGZPJMESA-N 490.698 6.657 30 40 JKEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)o1 408590512 PGACAHBQBJEECP-QXUDOOCXSA-N 494.554 7.990 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c(C)n1-c1cccc2ccccc12 408592584 ZMTHZNCYROINNY-HPNXWYHWSA-N 491.594 8.797 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc(/N=N/c2ccccc2Cl)ccc1O 408726779 UOHFNTLUSYALQG-CCSPBUMRSA-N 469.353 7.006 30 40 JKEB C=CCOc1c(I)cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc1OC 408740889 DTNZZGAILARBKS-OQLLNIDSSA-N 494.712 5.499 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cn(C)c4ccccc34)C(=O)N2c2ccc(C)c(C)c2)cc1C 408817013 MOWIUIZKWSGTND-RESADBMFSA-N 465.622 7.221 30 40 JKEB COc1ccc(/N=C\c2cc(C)n(-c3sc4c(c3C(=O)Nc3ccc(C)cc3)CCCC4)c2C)cn1 408857896 PODLSOSTRXEETQ-UHBFCERESA-N 498.652 6.749 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c1C 408875324 JLIUHXBQLNNVIC-XDOKFQGWSA-N 497.708 7.894 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C(=O)N1C1CCCCC1 408909393 CRWIZXADGFDTMD-VEDQWSTJSA-N 494.613 5.658 30 40 JKEB Clc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@@H]54)cc3)cc2)cc1 408940273 NRNUREUXEMTPBJ-YSCUOVIOSA-N 491.034 8.496 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408967376 VHPOUJBNECXJOI-CPNJWEJPSA-N 473.392 5.613 30 40 JKEB O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)S/C(=N\c2ccccc2)N1c1ccccc1 408975637 BQTJLSYLYSCIFP-BOTKPODPSA-N 497.019 7.728 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)SC1=Nc1ccc(Cl)cc1 409011563 HWHKUODTTLGYIS-RNJGGXIZSA-N 456.398 6.716 30 40 JKEB C=CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCCCC2 409012925 JFQQFSDLRNPGHM-VUTHCHCSSA-N 458.627 7.283 30 40 JKEB CCOC(=O)c1c(/N=C/c2ccc(OCC(=O)Nc3ccccc3C)cc2)sc2c1CCCC2 409062866 CBWINHBQUKSCNE-LQKURTRISA-N 476.598 5.880 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409073868 JBHOXLZVCYRORY-XDHOZWIPSA-N 460.349 5.259 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)ccc1O 409077019 CMXVOVRGPAKINX-QWKVUHSCSA-N 466.603 5.887 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c1OC 409080231 NGWQPTQDOLEZBH-ALMWKJIMSA-N 480.630 6.190 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)cc1C 409163709 WRWRKQIEYPSXER-JUKSUCBWSA-N 466.946 6.149 30 40 JKEB O=C(Nc1cccnc1)c1c(/N=C/c2ccc(OCC(=O)N3CCCC3)cc2)sc2c1CCCC2 409170873 WYGJAUODLWWBIF-MUFRIFMGSA-N 488.613 5.026 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc2ccccc2c1 409173419 MPVNFWRQICMVAL-CVKSISIWSA-N 463.562 6.356 30 40 JKEB C#CCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OC 409194807 MVDNCLXXZBFSIB-UHFFFAOYSA-N 462.114 5.231 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)cc2)cc1 409213761 UNJMSDJIWRISJO-IKMQVZDESA-N 451.592 5.102 30 40 JKEB Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 409232533 QSHCOBRKSUZRMZ-LPYMAVHISA-N 494.938 5.190 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)S1 409241398 XEOAJNSJTHLBPO-ZVHZXABRSA-N 464.034 7.071 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OCC)c1OCc1ccccc1 409246054 DEYCZWGLCQZJMF-YZSQISJMSA-N 482.580 5.794 30 40 JKEB C=CCOc1cccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1 409293374 HVEBLELMPUFECY-UHFFFAOYSA-N 467.569 5.951 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(Br)cc3)cc12 409301223 AIAQBUSELIAVQZ-UHFFFAOYSA-N 474.314 5.463 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409313801 DEMCGPXERAXSKG-CYBMUJFWSA-N 492.801 5.615 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)C)c(OCC)cc1C 409326510 LIOAAFWHUIDUQG-UHFFFAOYSA-N 470.411 5.824 30 40 JKEB O=C1/C(=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)S/C(=N\c2ccccc2)N1c1ccccc1 409334509 SGUQTYRFRKNLQF-UZGKJVJGSA-N 470.337 6.710 30 40 JKEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC 409405333 UACBWXGTOIYOQG-UHFFFAOYSA-N 453.542 5.472 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1 662328 VBQGDNHDZHBCOX-UHFFFAOYSA-N 471.607 5.766 30 40 JKEB N#Cc1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5ccc(C(=O)O)cc5)cc4C3=O)cc2)cc1 975118 UJANKTRFBVTENV-UHFFFAOYSA-N 476.444 5.642 30 40 JKEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3oc(-c4ccc(Cl)cc4Cl)nc3c1)OCO2 1435147 FHRLQEQYZKBHPG-PGGKNCGUSA-N 456.241 6.189 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1c(C)cccc1C 2073814 NFGUWYRHRFXKQU-QKXVWUCNSA-N 457.555 6.637 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)c1ccc(F)cc1 2616411 LRDHRVWGRFPIBX-UHFFFAOYSA-N 475.524 5.251 30 40 JKEB CC(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2sc3c(c2c1=O)CCCC3 3222012 YKRKMGZKLRNXLG-UHFFFAOYSA-N 487.050 5.249 30 40 JKEB CCCCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC 3633808 VIYNIKXPUJTPBK-PMERELPUSA-N 469.581 7.008 30 40 JKEB Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C\c1ccc([N+](=O)[O-])cc1 5808916 IPRWXFAJXPKDLK-VKAVYKQESA-N 492.560 6.776 30 40 JKEB CCCCCCCCCCCCCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@](O)(C(F)(F)F)C1 8427144 XQXBSIWEBAMRAO-XMMPIXPASA-N 499.574 7.139 30 40 JKEB O=C(/C(=C1\SC=C(c2ccccc2)N1c1ccccc1)n1nnc2ccccc21)c1ccccc1 8430949 UWDMBULQYAAWDD-ORIPQNMZSA-N 472.573 6.692 30 40 JKEB C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)C1 8442924 VDIIHEHVGUOXGD-HZAQMHFWSA-N 495.623 7.294 30 40 JKEB N#Cc1c(SCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2 8762480 AXGIPEBYFAKTIO-UHFFFAOYSA-N 458.936 7.464 30 40 JKEB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C(=O)c1cc2ccccc2[nH]1 8781385 GISMOUNDLBUACG-AWEZNQCLSA-N 451.473 6.484 30 40 JKEB CC(C)(C)C(=O)C/C(=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)C(F)(F)F 9008291 NNLPMBKCTRAWNI-RHANQZHGSA-N 493.327 6.395 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 9186698 OIMUOHURBUBXQP-NRFANRHFSA-N 460.486 5.227 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)NCc1ccco1)c1ccccc1N2 9264307 DVLQBFWTOPYXQS-NGOKVRLYSA-N 479.536 6.156 30 40 JKEB CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9273510 WCKLZHQIYVAMOS-FQEVSTJZSA-N 484.961 5.301 30 40 JKEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(Cl)cc1 9301960 GWRGBUFHKHVTFS-NCZAXEGCSA-N 499.047 7.175 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4cccc(OC)c4)c3C)C2=O)c2ccccc21 9422181 KDWUJAMOQXNLIA-MFKUBSTISA-N 453.494 5.814 30 40 JKEB C[C@H](Sc1nnc([C@@H](C)Oc2ccccc2F)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9481027 DNNVXPGTHRNDPK-KGLIPLIRSA-N 486.594 5.670 30 40 JKEB COc1ccc(/N=C2/S/C(=C/C(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccc(OC)cc2)cc1 9892266 BMBONKFOZOOQIU-UQSHPBPOSA-N 493.972 5.647 30 40 JKEB COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 12652474 XPLWTFSJSCXAMC-ACSYHNTCSA-N 466.537 6.455 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)ccc1O 15015504 FJXNHWXWJUQJCK-RZBQKTCZSA-N 458.583 6.443 30 40 JKEB O=C(O)c1ccc(Cn2cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)o1 16525446 BVKUYWYYPFRLGG-KALUYTGESA-N 472.379 5.354 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2nccs2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 16712605 REXIYBZKTCPYOE-XGTYDZQNSA-N 487.404 5.071 30 40 JKEB C/C(=N\C1CC(C)(C)NC(C)(C)C1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O 18250686 ZPNVKONZOMKOCC-OGLMXYFKSA-N 473.646 5.561 30 40 JKEB COc1ccc(Cl)cc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O 20575867 HKCNRKJBJRNKSH-ODLFYWEKSA-N 478.954 5.035 30 40 JKEB C=CCN(Cc1nnc(-c2c(-c3ccccc3)noc2C)o1)Cc1ccc(Br)s1 23983215 UEDNITLRHYINBL-UHFFFAOYSA-N 471.380 5.712 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cc3cc(Br)ccc3o1)C2=O 28182449 GTXNHNIMGBORDC-IWIPYMOSSA-N 498.417 6.919 30 40 JKEB N#Cc1ccc(Oc2cccc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)c2)cc1C#N 35140525 AQQVQTJLXGALMV-UHFFFAOYSA-N 491.459 6.280 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 35164706 ZYPOVAQKYVADPS-RUZDIDTESA-N 484.587 5.835 30 40 JKEB C=C(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 35457194 SLJTWDNVZKIDAU-PPNUBKQNSA-N 454.695 7.298 30 40 JKEB biogenic,in-vitro CN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1cccc(C(=O)O)c1 35656434 YBEIPWSCRIFBMQ-LKDLRLLFSA-N 478.957 5.851 30 40 JKEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21 36357939 ILLPNWZATCKLIW-DEOSSOPVSA-N 464.930 5.577 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N=C2S1 97944935 NSBMOAUZZJZYBY-OCTOJFLBSA-N 454.983 6.580 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N\c2ccccc2)N1C1CCCC1 100415643 AGMBEZIXDHKPBU-BIEDDHLVSA-N 472.585 6.951 30 40 JKEB CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N/c1nc2ccccc2s1 101486158 BRDSIRHSEWAEJV-MVXIZWJUSA-N 452.605 5.202 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102711379 LNXPQOUNOGRGSX-HOGKFDNTSA-N 485.521 5.393 30 40 JKEB C=C(C)[C@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 253501221 XXCPTCZYFSRIGU-QRMLXMIYSA-N 468.722 7.386 30 40 JKEB biogenic,in-vitro Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(Cl)c4)c(Cl)c3)S2)cc1 408533873 SRXIUDZPYPPKQS-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB CC1=NN(c2ccc(Br)c(C)c2)C(=O)/C1=C\Nc1sc2c(c1C#N)CCCC2 408534246 PWBMFOVMPVIYTA-BOPFTXTBSA-N 455.381 5.288 30 40 JKEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1cccc(C(F)(F)F)c1 408576226 UOJBDEYAAWGGPW-UHFFFAOYSA-N 451.400 5.186 30 40 JKEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)c1C#N 408749148 DTZLHZLPQUNNRJ-UHFFFAOYSA-N 459.600 5.303 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1 408844219 COBHRAWJPLWMQF-KEBDBYFISA-N 452.717 6.201 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1ccccc1 408906676 JPUFBNNSEQJYGU-FLIPXYDDSA-N 490.628 7.631 30 40 JKEB COc1ccc(-n2cccc2/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 408953367 OXFSGYIUTFBHRA-NKDOTSDESA-N 451.551 6.295 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O 408963885 DNUHENBRIQJPOF-CIAFOILYSA-N 480.376 6.336 30 40 JKEB CCCOc1c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cccc1OC 408972642 UCAKIPRSVRWKCA-VUTHCHCSSA-N 476.642 7.207 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3cc4c(cc3C)OCO4)sc3c2CCCCCC3)c1 409012116 HPLVLFQHBTVMQF-RWPZCVJISA-N 460.599 6.756 30 40 JKEB CCN1C(=O)[C@H](Cc2ccc(OCc3ccc(C)cc3)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409142080 AXMQOPSUYVHDNZ-GJIYGYJRSA-N 490.625 5.785 30 40 JKEB Cc1cccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)c1C 409216584 JOYBRPUGAPWJBY-FJEPWZHXSA-N 464.443 7.927 30 40 JKEB C=CCOc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409284816 RVCUUMPJCWAPQU-UHFFFAOYSA-N 460.759 5.383 30 40 JKEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1C1CCCCC1 409291558 QEKFVVMOCREXMZ-UHFFFAOYSA-N 492.545 6.888 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(OCc2cccc(F)c2)cc1 409296783 JCPSNLRZYQYVSR-UHFFFAOYSA-N 489.506 6.410 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O)ccc2ccccc12 409314791 HKYAZKCSCMKDPS-CQSZACIVSA-N 450.336 5.414 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OC 409322326 IZTNSUQGYXESKU-UHFFFAOYSA-N 484.394 5.496 30 40 JKEB COc1c(Br)cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1Br 409333920 FXQOSBMVCMGUQH-VCPBJOFHSA-N 474.199 5.095 30 40 JKEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409372829 NBEJCHCLDFWAJD-LSFURLLWSA-N 461.212 5.153 30 40 JKEB O=C(COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1)Nc1ccccc1F 409404173 OKPKBGWGZNCMOV-UHFFFAOYSA-N 492.510 5.102 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)Nc3cccc(F)c3)c2C#N)cc1 663212 BDCDCZSBXUUVLO-UHFFFAOYSA-N 475.570 6.227 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 797893 LJQRCDBWUAAJTR-NRFANRHFSA-N 466.320 5.995 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 1409177 WSGRMZHZXFIYGB-JHOBJCJYSA-N 480.608 6.560 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 2156114 VESBRLWXQGRPDG-RGVLZGJSSA-N 495.944 5.036 30 40 JKEB C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(c2ccccc2)OC1=O 2180128 PSGCHIUMVIFATG-NKFKGCMQSA-N 470.481 5.126 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccccc1F)C(=O)Nc1cccc(C(F)(F)F)c1 2286330 ZSOMCRBKNPZEMY-UHFFFAOYSA-N 496.382 6.524 30 40 JKEB Cc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2-c2ccccc2C(C)C)cc1 3291301 HYXHESNYEZPKQI-UHFFFAOYSA-N 495.652 6.405 30 40 JKEB N#CC1(C#N)[C@@H](c2ccccc2Br)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8427329 PIIQUNLUHQQGEO-DSITVLBTSA-N 480.365 5.733 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)S2)cc1 8820862 ZRGPRVRQDDEENI-UCQKPKSFSA-N 480.973 5.828 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)Cc4ccco4)[C@H]3C[C@@H]12 8918461 ZMOGVWVUKQZPKM-LWVVDTDHSA-N 479.617 5.613 30 40 JKEB biogenic COc1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 9907643 MIUZLZGLCCHBLE-KSXCTLEASA-N 452.645 6.972 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)c1 13568652 VPUMJIVLZSZTSD-MYUZEXMDSA-N 456.542 5.692 30 40 JKEB Cc1nc(SCc2csc(COc3ccc(F)cc3)n2)c(C#N)cc1C(=O)Nc1ccccc1 14672297 IHBFAMIEYPDPRH-UHFFFAOYSA-N 490.585 5.981 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(O)nc(SCc3ccccc3Cl)nc1N2 17177782 YCSSQHDQQPVPDA-IBGZPJMESA-N 465.962 5.398 30 40 JKEB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2C)cc1 17969501 TWFMEZWEOBBCSZ-SDHSZQHLSA-N 483.593 5.167 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 19892323 ATMLVPNWUXFMOK-HRFSGMKKSA-N 493.575 5.548 30 40 JKEB C=CCn1c(SCc2csc(-c3cccc(Br)c3)n2)nnc1-c1ccoc1C 23990231 JBVVQHJLPRMLCE-UHFFFAOYSA-N 473.421 6.211 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O 32115287 ZHUJIUYGLSBEAS-JQAMDZJQSA-N 493.691 6.654 30 40 JKEB COc1cc(C(=O)/C(=C/c2ccccc2OC(F)F)c2nc3ccccc3[nH]2)cc(OC)c1OC 32642219 HKDQXXXDEBKUSC-ATVHPVEESA-N 480.467 5.614 30 40 JKEB Cc1ccc(/N=C(\c2ccccc2)N(c2ccccc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 33481533 FCWWUWUKKNRYPN-CYYJNZCTSA-N 452.470 6.728 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccc(OCc4ccccc4Cl)cc3)C2=C(O)C1 36517218 BCFKICNQPKNEIR-AREMUKBSSA-N 490.043 7.733 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C)cc1 59459542 PECYZLZPMYSJIH-MJHSOURCSA-N 452.385 6.069 30 40 JKEB CCCCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(OC)c(OC)cc32)cc1 98009015 HGRLQMXTXXRJNV-OAQYLSRUSA-N 454.567 5.508 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1OC 101892221 GJAFDNHSYLPRTH-FBZXEHFWSA-N 476.642 6.919 30 40 JKEB FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br 103527528 SZSCPXNERANHQB-UHFFFAOYSA-N 480.968 6.051 30 40 JKEB CC[C@H](C)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1 143846840 IHISKFGFFPEGSQ-YSRRJJCPSA-N 467.303 5.027 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC 408539020 DNQMBGPHENMHSA-JWGURIENSA-N 454.998 6.894 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)c2C)cc1 408588381 JBXCOYVHXMFUPP-FMFFXOCNSA-N 455.561 7.952 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408604162 TVDXVIFEYXVGDK-UHFFFAOYSA-N 495.959 6.908 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 408672658 OKHVBFLIIUIVDU-UHFFFAOYSA-N 465.550 6.255 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(Cl)ccc3O)c2-c2ccccc2)cc1 408730773 HTTKROGXDZHYCT-ZCTHSVRISA-N 493.950 7.829 30 40 JKEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2s1 408751357 ZFPVQEOIFPSGHX-MSOLQXFVSA-N 451.573 5.290 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OC(=O)c2cccc(Cl)c2)cc1 408756023 SWFYTSMTGAOKKY-NDENLUEZSA-N 469.349 6.104 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@H]12 408758246 HWNXDVYSMPMUQO-BDELYBFDSA-N 455.513 5.103 30 40 JKEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(C3CCCC3)c2C)S1 408786063 KRQCNRZBBUZSHO-NDENLUEZSA-N 458.425 6.183 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C)cc1 408786533 SDSYNLCWBXOCRB-KOEQRZSOSA-N 466.537 5.277 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c2ccccc21 408820597 XCTZMLHGPRETJA-NDENLUEZSA-N 453.951 5.058 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408820818 ZCVMGIJTAVGFML-ZDLGFXPLSA-N 469.862 5.098 30 40 JKEB Cc1c(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)cccc1[N+](=O)[O-] 408832264 SJLHQIKFTAZOAW-MBTHVWNTSA-N 489.553 6.377 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccccc1Cl 408911505 NRRBZGTYPXBGFR-YUMHPJSZSA-N 465.937 6.400 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)N1CC 408914082 SMGMKQVOAYZSPY-BTYFBGDOSA-N 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Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3ccc(C)cc3C)cc2Br)cc1 409212407 MASKVHAVWKTOQQ-ZVHZXABRSA-N 458.377 5.893 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Cl 409248021 JOFPJMSWFRHOPG-WSDLNYQXSA-N 478.335 5.537 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OC(C)C)cc12 409284454 ULGAHPVLGKGEAY-UHFFFAOYSA-N 453.498 5.488 30 40 JKEB CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409291641 QNNIDXYUTMJRBJ-UHFFFAOYSA-N 486.959 5.810 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409292362 GJLUKZXHXKJXBJ-UHFFFAOYSA-N 496.445 5.660 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 409344181 GBKDDUAUZJQRAV-HNNXBMFYSA-N 457.397 5.010 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409348931 QVAPJYFBGFRBMO-UHFFFAOYSA-N 493.803 6.568 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(Cl)c1 1531326614 LXVLOLCIFHSXOQ-ZFILKEQLSA-N 476.758 5.133 30 40 JKEB CC(C)(C)OC(=O)N1CCC([C@@H]2CCNc3c(C#N)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 1772715231 CSUGEDMTNGZGBV-VWLOTQADSA-N 499.615 6.218 30 40 JKEB Cc1ccc(S(=O)(=O)O[C@@H](c2ccc(Cl)cc2Cl)[C@@H]2OC(=O)c3ccccc32)cc1 1635307 SIEHHOUPNOKFPY-RTWAWAEBSA-N 463.338 5.660 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 3100778 DTHYISLWHFINLH-JOCHJYFZSA-N 462.417 6.473 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 4019580 PPSTTYVKXIGLTN-QYBDOPJKSA-N 485.536 5.027 30 40 JKEB COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1cccc(C)c1 4047792 URQXTNAVKAQGTB-WGOQTCKBSA-N 469.994 5.435 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 4061886 GPLVHYRROOCLFI-AREMUKBSSA-N 481.633 5.964 30 40 JKEB CC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)cc1 4108278 DQBPNJGJFBKDLF-SMTACHQSSA-N 498.073 6.849 30 40 JKEB CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 8818246 RVWIMCGZVBMTRT-XAYXJRQQSA-N 482.396 6.348 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9041198 NQLJIKBFDHPZNT-JOCHJYFZSA-N 460.599 6.149 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 9311810 WOCRESGZIIHQQL-UHBFCERESA-N 469.589 6.311 30 40 JKEB COc1ccc(C(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)cc1OC 9355629 DTMYNONAQOEXJB-UHFFFAOYSA-N 492.500 5.257 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567204 ZHZMUWOYSVLTJJ-GKVSMKOHSA-N 457.505 5.122 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14133296 LLGORTKVDSGQCF-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1c1ccccc1 16349932 MZMSJACPFADLQW-AWMZFSGVSA-N 494.572 7.070 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)(C)C)cc1 20134112 DJDDJTZOVYQQQQ-RUZDIDTESA-N 478.633 5.303 30 40 JKEB Cc1c(/C=N/Nc2nc3ccccc3s2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 34759621 UFQKQZQHKUUILG-UVHMKAGCSA-N 465.409 7.361 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc(F)c3)c2c1 35165008 KGEFXKCNTQCUTK-SANMLTNESA-N 484.527 5.445 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)N1CC 59104514 XXVIADXYNQWQGO-UYLZVCPASA-N 463.372 5.479 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1CC=C 59136373 UJFYBHHAHJDKRM-FOWTUZBSSA-N 499.361 5.000 30 40 JKEB C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 59596958 ZQAWSUUZYBAOEK-WQIZZMQYSA-N 483.951 7.371 30 40 JKEB CCOC(=O)[C@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@](C)(O)C[C@@H]1c1ccccc1 66088799 RHNXRVZLOFJVJW-IQFQDCHPSA-N 454.570 5.388 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc4ccccc4c3)N(Cc3ccccc3)C2=O)Sc2ccccc21 100201295 BJFQIMHSPRTZHJ-GROPNIIDSA-N 493.657 7.404 30 40 JKEB Cc1ccc(S(=O)(=O)N2/C(=C\c3ccccc3)C(=O)c3ccccc3-c3ccccc32)cc1 100253252 YONGLBOFWMKHCB-DIBXZPPDSA-N 451.547 6.095 30 40 JKEB CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3 100755858 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COc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409203093 UYZRDHBYTNSDLI-XODNFHPESA-N 471.384 6.695 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)N1C(C)C 409218972 ZEBIKKCMMBSDKB-HZHQRTMQSA-N 491.426 6.256 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCC#N)cc1C(C)C 409297517 KTPWBKFWPAVCJE-UHFFFAOYSA-N 496.567 5.297 30 40 JKEB CC(=O)Oc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409308115 WGNZGRCSNRFSMO-UHFFFAOYSA-N 468.351 5.014 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCc1ccc(C#N)cc1 409316875 RJEMTNAQRULARW-UUYOSTAYSA-N 478.367 6.238 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cc2cc(Cl)ccc2o1 409341257 APJPQUIXZHDFPB-UHFFFAOYSA-N 452.967 5.878 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(C#N)c2-c2ccc(C)cc2)cc1 409341723 FGSULHUUDRJYLN-IPPBACCNSA-N 465.465 6.490 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409349028 QYCMTELAXMOVHM-UHFFFAOYSA-N 493.803 6.568 30 40 JKEB COc1cccc(Oc2ccc(/N=C/c3ccc(OCc4ccc(C(=O)O)o4)c(OC)c3)cc2)c1 409385928 OOBPOGFCQSHBKC-LQKURTRISA-N 473.481 6.117 30 40 JKEB C=CCOc1cc(Br)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531383056 VXKDKOQIBYUATG-JVWAILMASA-N 490.357 5.282 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037874883 DVFMZKZTPOIAFK-QLEBEQNUSA-N 463.401 6.900 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1CSc1nc(C(F)F)cc(C)c1C#N 654234 AWEAKJRBMDDQEA-QFIPXVFZSA-N 482.512 5.456 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc2ccccc12 676465 AKFGFBZQCNLRST-LGGPFLRQSA-N 497.591 5.782 30 40 JKEB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1Cl 915405 ZTOASAXAFVTBMD-UHFFFAOYSA-N 489.988 5.411 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 2031121 DHNXHKYAOLOHAI-NRFANRHFSA-N 460.412 5.787 30 40 JKEB COc1ccc(Br)cc1/C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl 2269340 AGEQPPKXSYZQIR-ZBKNUEDVSA-N 458.168 5.194 30 40 JKEB CS/C(=N\c1ccccc1)N/N=C/c1cc(C)cc(/C=N/N[C@H](Nc2ccccc2)SC)c1O 2346872 CQSBUOCVPAJYGX-XISQAPGESA-N 492.674 5.357 30 40 JKEB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C(C)C)cc4)nc4ccccc34)c2C#N)C1 2754755 OQJQTJZHBHYURK-LJQANCHMSA-N 479.649 7.726 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 2758020 GPAUHLSXFQBOAF-QHCPKHFHSA-N 469.503 6.053 30 40 JKEB Cc1ccc(-c2oc(NC(=O)CSc3ncnc4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1 3304810 VDNQLAPHGVJHRZ-UHFFFAOYSA-N 490.588 6.776 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 4064208 HUMZIHRGGCUWNY-AJBULDERSA-N 477.951 8.124 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 6472024 ZXMONIZJCBJNBI-XOFWUJAUSA-N 471.598 5.765 30 40 JKEB CSC1=N/C(=N/c2ccc(C)c(Br)c2)C2(CCCCC2)N1c1cccc(Cl)c1 8387275 DZMHYWZLFPRAOD-LKUDQCMESA-N 476.871 7.383 30 40 JKEB N#Cc1c(OCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccccc1)CCc1ccccc1-2 8450688 YPMYBIMSOHMXJC-UHFFFAOYSA-N 450.925 6.301 30 40 JKEB O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C1/CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21 8453917 DENRNYPRFAGKPD-GPAWKIAZSA-N 456.462 5.332 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 8988358 DIJHAFHBSPUOKE-HSZRJFAPSA-N 486.549 5.487 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9044031 VVQIJRQWUDFUPP-OAQYLSRUSA-N 494.500 5.137 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9357859 KOOKSVAULNEAMZ-DEOSSOPVSA-N 488.496 5.310 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 9358411 USPKPWHNXGSUBC-GKVSMKOHSA-N 496.588 6.019 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9461721 KOOKSVAULNEAMZ-XMMPIXPASA-N 488.496 5.310 30 40 JKEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OCc3ccc(F)cc3)ccc21 9486577 XEZRWDQVZATASY-AFPJDJCSSA-N 483.289 5.650 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2)cc1OC 9546512 MXYOQEIQLIQKRY-PPHZAIPVSA-N 451.526 5.469 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(C)cs2)c1 9631889 CCEVCTBIHAEOJH-UHFFFAOYSA-N 482.414 5.392 30 40 JKEB O=C(O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 9720710 MYCAIOVIVGTXJP-YQMVTHACSA-N 497.576 5.478 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/CCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 9721100 QKIGHVIRPTYOLS-AUEPDCJTSA-N 460.250 5.311 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)[C@@H](C(=O)OC)[C@@H](C)C4)ccc21 9762525 YBTJRSSOHJZJLW-ISHFZTIBSA-N 479.580 6.045 30 40 JKEB CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1C 9789259 GZIASSQEZKBSHK-MRXNPFEDSA-N 465.648 5.595 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C/c2cccc(OC)c2OC)sc2c1CC[C@H](C)C2 9907633 XYUZQULWUNCGEN-ZXSUQFSISA-N 464.587 5.902 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc2c(c1)OCO2 12249824 YVAXFKYULMFCDV-UHFFFAOYSA-N 450.519 5.991 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 12631680 DMBQCQDTTKTBSE-FXFSXJFASA-N 480.387 5.614 30 40 JKEB C=CCn1c(SCc2cc(C(C)=O)ccc2OCC)nc2scc(-c3cccs3)c2c1=O 13069093 SGJBEDPLSSASGL-UHFFFAOYSA-N 482.652 6.266 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc(Cl)c2)c1 13286052 QHZCUTCBZWRGBJ-NPGCFZLRSA-N 464.015 6.827 30 40 JKEB CCc1ccc(N2C(=O)C[C@@H](c3cc(OC)c(OC)cc3OC)C3=C2CC(C)(C)CC3=O)cc1 13567837 WIWUUVMHVGUQLA-FQEVSTJZSA-N 463.574 5.439 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1OC 13756599 PZMZOMINWKUOCU-LGJNPRDNSA-N 453.329 6.067 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(OC)c1OC 13923844 PQLXSVHOAKDYQW-GDJIYFAZSA-N 470.569 6.000 30 40 JKEB O=C1/C(=C\c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1Cc1cccnc1 15013478 MDBAQOXEVOCHLL-JTUAQWGLSA-N 458.562 5.625 30 40 JKEB COC(=O)c1ccc(Cl)c(-c2ccc(/C=C3\S/C(=N\c4ccc(C)cc4C)NC3=O)o2)c1 15018578 LWWGBLTWCRYOKS-MTJSOVHGSA-N 466.946 5.895 30 40 JKEB O=C(COc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccccc1F 33451138 IMNZFSWXFCDAPX-UHFFFAOYSA-N 495.934 5.625 30 40 JKEB CSc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3ccc(SC)cc3)C2=O)cc1 33687323 HEMLPQSISDTXTJ-YFJQDTPYSA-N 457.664 6.682 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)o2)cc1 35227687 GULVDJIHXPHPIU-UNOMPAQXSA-N 487.364 6.322 30 40 JKEB Cc1c(C#N)c(NC(=O)CN(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)n(Cc2ccco2)c1C 40158295 GQGGIUBSZGZACQ-UHFFFAOYSA-N 495.558 5.270 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] 59239851 USMDBKMHVNOYJU-SFHVURJKSA-N 474.731 6.771 30 40 JKEB COC(=O)c1ccc(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 59463795 DTVHFZSGAUGQFN-JFLMPSFJSA-N 471.538 6.539 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 85661607 MRFBEUTXKBRYNS-UHFFFAOYSA-N 494.889 11.882 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/O)C(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949900 UUNHONFHQDYGRZ-DUJSDJAMSA-N 496.732 7.582 30 40 JKEB C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)cc5)coc4c32)cc1 96113900 CHOUXDRWIWXNIN-NRFANRHFSA-N 484.504 5.570 30 40 JKEB biogenic CCCCCCCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 97995493 DAPZRURVFGTNPW-QFIPXVFZSA-N 471.598 5.136 30 40 JKEB CCCCCCCOc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(-c3ccccc3)s2)cc1 100171969 YFZYXFLUZYAVNB-DFKUXCBWSA-N 483.681 8.581 30 40 JKEB CCOC(=O)CC(/C=C(\O)OCC)=N/c1nc(C)n(-c2ccc(C)cc2)c1C(=O)c1ccccc1 100743524 FICHCFQWLSRXJP-BBDJCSJRSA-N 475.545 5.182 30 40 JKEB Clc1ccc(/C=N\NC(=N/N=C\c2cccc(Cl)c2)N/N=C\c2ccc(Cl)cc2)cc1 100930569 JYEVKTXYSOIFFB-BBROENKCSA-N 471.779 5.584 30 40 JKEB CCCCCCCCCCCCCCCCOC(=S)SCC(=O)N(CCC#N)CCC#N 100934587 XVVBKIVPZCYAMS-UHFFFAOYSA-N 481.772 7.158 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 102513822 LPIJIDQATYOYLB-HOGKFDNTSA-N 490.556 6.261 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1 102925635 ZFJYLZOKCJEIPF-JBCNATCCSA-N 476.941 5.585 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C 102928860 XIWSTYFKTWSQQX-LFVOPCPISA-N 452.601 5.745 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OC 408856376 GHTVSDXCZBMOSF-KUWHCNQWSA-N 450.604 6.277 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408862806 MKEVOOAFFQHWNC-UCQKPKSFSA-N 493.516 5.603 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408865914 CPFGIEBWXKYVMZ-UBXRAISJSA-N 470.638 7.421 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C(=O)N2C)cc1 408912573 NYQGSZFLAMKFBD-MJPIBHRASA-N 483.420 7.115 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OCC 408920010 GGALWWQGGFAFPO-UHFFFAOYSA-N 467.993 5.574 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OCC 408967082 SCLJVQDMORLJHX-GZTJUZNOSA-N 481.788 5.949 30 40 JKEB Cc1cc(/C=N\c2cccc(I)c2)c(C)n1-c1ccc(C(C)(C)C)cc1 408968843 ZQRINUKVNSHVNG-MYYYXRDXSA-N 456.371 6.747 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)cc1)c1ccc(F)cc1 409009886 CHGMYGQPMPKRES-TWKHWXDSSA-N 497.551 6.197 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(C)c(Cl)c3)C(=O)N2CC)cc1 409010955 DYQNGWWTFHPPRV-WNOHRPASSA-N 466.006 6.462 30 40 JKEB CC(C)COc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cl 409045766 HMKFOPUEQRYTRS-UHFFFAOYSA-N 491.455 7.428 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 409049864 YIGQZFQCXXCXMB-KIBLKLHPSA-N 470.139 7.538 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3cccc(F)c3)cc2Br)C1=O 409067362 QKKCUDVVYSTISY-RGVLZGJSSA-N 492.366 5.788 30 40 JKEB CSc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409081927 QXLXKLGNTYDVPH-OFSJGCFASA-N 466.672 6.895 30 40 JKEB O=C1/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 409092312 UEGDMEBAOABPAR-BXZFMNKHSA-N 480.564 7.213 30 40 JKEB CN1C(=O)/C(=N\c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)c2cc(Br)ccc21 409119393 SJKYYOBDTZJYMO-OOAXWGSJSA-N 495.402 5.134 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)o2)c1C 409246245 GYFAIPPLYCFGPF-CIAFOILYSA-N 466.946 5.895 30 40 JKEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1O 409280837 MGYXMYLENXSRRK-UHFFFAOYSA-N 487.865 5.722 30 40 JKEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(F)cc1 409282199 GIZWPVFKLVIZSN-UHFFFAOYSA-N 496.336 5.076 30 40 JKEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC 409302846 LASFSPBRIRRIJG-UHFFFAOYSA-N 484.394 5.130 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409302939 HJKAVRZDZACOLS-OAHLLOKOSA-N 456.384 5.516 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1c(C)cccc1CC 409353462 LKQLABBOLYKAAK-UHFFFAOYSA-N 486.641 6.106 30 40 JKEB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 409384730 CYKYQIOIRGKDLG-GOSISDBHSA-N 476.671 6.267 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OC 409407021 ZHQHULWDKOUMTG-UHFFFAOYSA-N 478.346 5.116 30 40 JKEB CC(C)Oc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531144820 ODCOXLBPSJUKQN-MSXFZWOLSA-N 487.354 5.034 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2C(F)(F)F)cc1OC 709743 XARIKKKVMUHCHJ-CRYYWNKWSA-N 494.513 6.702 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 878339 GHKJJHOYTONAFT-HSZRJFAPSA-N 479.418 6.000 30 40 JKEB Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 887877 BNPALOJAQROSDG-UHFFFAOYSA-N 489.988 5.411 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)cc1OC 1104758 VXCNRUNJOHSJEQ-QFIPXVFZSA-N 483.973 5.240 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 1414770 FGQACIWMRNMBGV-XMMPIXPASA-N 474.919 5.781 30 40 JKEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@@H]2C)C3=O)cc1OC 2129907 XALGFQUQBPXFIW-RYPKJOHWSA-N 484.504 5.289 30 40 JKEB biogenic COC[C@@H](C)NC(=O)C(C#N)(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1 3337990 ZJWWUEZGLRQBHN-OAHLLOKOSA-N 472.429 5.170 30 40 JKEB CCOc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)ccc1OCc1ccccc1C#N 4209137 CGZOZRXUAXDFMP-OEAKJJBVSA-N 481.508 5.351 30 40 JKEB O=[N+]([O-])c1cc([N+](=O)[O-])c([C@@H](/C(=N/Nc2ccccc2)c2ccccc2)c2ccccc2)cc1Cl 4265522 XXNAKTXODGMKEG-XLPMDEKGSA-N 486.915 6.805 30 40 JKEB NC(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N/OC(=O)C(Cl)=C(Cl)Cl 4277456 FDDFINZVQSMYCF-OWOJBTEDSA-N 455.569 5.438 30 40 JKEB FC(F)(F)c1cc(Cl)c(/C=N\Cc2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1 4289170 OYRMVXDXYFUROV-HCEIJDMSSA-N 469.039 7.957 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(OC)cc1 6078597 BCXARQMKBSXKLL-LSOGTARGSA-N 458.008 5.899 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3C)n2)cc1 6245955 XTIWMWAQZSFDGT-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 8408044 FYXYRFIPKOHKPF-XDHOZWIPSA-N 455.333 5.609 30 40 JKEB Fc1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1 8695511 NBJXCQBBFYGBMD-OGLMXYFKSA-N 465.492 6.204 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 8892362 YVICCNKTZRYYPY-QFIPXVFZSA-N 462.889 5.069 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9041788 KYWCEQFBWZOXIE-MOBKVPTQSA-N 491.415 5.156 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nccs2)cc1 9185660 UKTJGSJYXZMNMY-NRFANRHFSA-N 464.543 5.112 30 40 JKEB CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 9850629 YOGAYSLANJAPNX-LQUAGZSJSA-N 474.026 5.889 30 40 JKEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1cccc2ccccc12 12652207 MLLWZZKKFFTCBH-PMERELPUSA-N 474.560 6.669 30 40 JKEB COc1ccc(N(C(C)=O)c2nc(/C=C/C(=O)c3cccc(Br)c3)cs2)cc1 12913942 PAYACBHLTAPTTE-IZZDOVSWSA-N 457.349 5.495 30 40 JKEB Cc1ccc(C)c(/N=C2\SCC(C)(C)N2C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1 14070209 TYEVMQKDXMQMHO-OHYPFYFLSA-N 481.625 6.206 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(OCC)cc1 14086452 RZJFYONNKGLSRT-UHFFFAOYSA-N 473.396 5.023 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccn3)c2c1 15920450 IHGSFKXNCMAQRS-XMMPIXPASA-N 487.943 5.046 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc(Br)c1O 19730674 GGCGZVAYUAHMAZ-RPPGKUMJSA-N 482.403 5.405 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 19892415 RXCFHWNLYBTDER-ZQDHAPQSSA-N 493.575 5.546 30 40 JKEB COc1cc(Cl)c(C)cc1N/C=C1\C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O 20558917 IADHJFFLJJQVPT-OEAKJJBVSA-N 468.962 5.143 30 40 JKEB Cc1cc(C)c(/N=C2\[C@H](N3CCCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 33435825 FUKWKVFHHBOLBN-COLUNPBLSA-N 464.053 6.757 30 40 JKEB COc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 33696360 DMZLEXQOBAIAMA-UHFFFAOYSA-N 472.423 5.773 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 33773300 PCTASNCLXKOGPW-IBGZPJMESA-N 477.634 5.118 30 40 JKEB O=C1/C(=C/c2ccc(Sc3ccccc3)o2)S/C(=N\C2CCCCC2)N1C1CCCCC1 34857325 AAJBMVVXYSCSFH-MELLALHUSA-N 466.672 7.369 30 40 JKEB COc1cc(/C=N/Nc2ccccc2)cc(I)c1OCc1ccccc1 59536203 IIWGBNNHKPJXOE-OEAKJJBVSA-N 458.299 5.325 30 40 JKEB CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(C(=O)O)c3)cc2)cc1 59663691 FEGFLZDLMSTKDC-UHFFFAOYSA-N 490.552 6.563 30 40 JKEB CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)CO[P@@](=O)(O)OCC[N+](C)(C)C 60087370 NEGQHKSYEYVFTD-QHCPKHFHSA-O 496.646 5.212 30 40 JKEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1 97983892 VALPSUHLGOLWKN-CQSZACIVSA-N 499.251 6.849 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 102711105 JVAHFOBQCCORCJ-MOBKVPTQSA-N 490.537 5.095 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)no1 102715742 NPNPFXYJJZPTGN-GHNGSUTGSA-N 473.710 5.025 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102894774 QRTLTUCCKDGINS-CZNAVJSXSA-N 483.564 5.377 30 40 JKEB Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 108128738 GWSDCQXPECPXBF-CFRMEGHHSA-N 452.605 5.053 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc6ccccc6c5)C(=O)[C@@]4(C)CC[C@H]32)C1 252483379 DZYXGWASXRYMFK-DTRARMFNSA-N 468.637 7.297 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Cl)cc1Cl 408702385 BEGFNHWTEWVKDD-FQEVSTJZSA-N 493.343 5.295 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OCC 408752042 FNXGPXIENAHAFO-ZHZULCJRSA-N 485.403 5.314 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2)cc1 408754653 OFARGEYYODDPRY-HMAPJEAMSA-N 477.973 5.558 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)ccc4Cl)c3C)S2)cc1 408762952 MAPROZYFFPGNKN-XKZIYDEJSA-N 479.989 5.900 30 40 JKEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)cc1 408791523 ZPEJBSAHTZXRKR-CJIXEESDSA-N 488.682 6.068 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)S1 408862368 IZHWDAHWOYSKGO-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB COc1ccc(C(=O)Oc2cccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)c2)cc1 408888232 UDWRGERHCDTUFW-STZFKDTASA-N 464.930 5.459 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OC 408927035 VGKXBTJUXWEJGA-UHFFFAOYSA-N 463.618 5.966 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O)c(Br)c3)S2)cc1 408954626 UELVKHQNEUEVHR-OQLLNIDSSA-N 453.745 5.098 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cccc(OCC(F)(F)F)c1 409047981 NWZQKLTXOQBJNA-IZZDOVSWSA-N 450.285 5.129 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OC 409060351 QMSSYDRRKQXPJB-BOPFTXTBSA-N 478.751 5.364 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OC 409075159 PBMVSAQTILKPKT-UHFFFAOYSA-N 463.618 5.796 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C1=O 409092804 ZEBFDPHMAHBEIU-LICLKQGHSA-N 465.314 5.703 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccccc3C#N)c2C#N)C1 409093360 ZBDJRIZHVGFEED-UFFVZDAASA-N 453.611 6.972 30 40 JKEB C#CCOc1c(I)cc(CNc2ccc(Oc3ccccc3)cc2)cc1OCC 409112755 CSINWNZOMSLAEA-UHFFFAOYSA-N 499.348 6.106 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409123818 IEKHUVKPIIWYJE-YBFXNURJSA-N 464.381 5.086 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3c(CC)cccc23)C1=O 409146473 SWIQIVCMFKTODL-NHDPSOOVSA-N 469.393 6.228 30 40 JKEB CSc1cccc(/N=C2/S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)N2C)c1 409167803 JRWSCYFDDFYEAB-XDDJCLIKSA-N 465.556 6.119 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 409177893 CTJKDVWDOLAORZ-UPGIQJIGSA-N 470.956 5.603 30 40 JKEB Clc1cccc(COc2c(Br)cc(/C=N/c3ccccc3)cc2Br)c1 409213204 SSCNXDMHYLKWSY-WYMPLXKRSA-N 479.599 7.195 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OCC 409242513 OCKUDDBUSWYWOT-PXLXIMEGSA-N 466.990 5.679 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3C)c2C)S/C1=N/c1ccc(F)cc1 409244300 AVNIUWPNEXNHEZ-GFIOTEIZSA-N 467.997 6.819 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCC4)c(C)c3)cc12 409280590 LONLZTCYMSHPND-UHFFFAOYSA-N 478.552 5.609 30 40 JKEB C=CCOc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409285477 NZMMZSKOECLXHW-UHFFFAOYSA-N 496.479 5.174 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409286857 RAFVLVFHAGDLGF-UHFFFAOYSA-N 476.802 5.779 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C 409296103 HCUZGBGZXGFMCI-UHFFFAOYSA-N 491.588 5.056 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(OC)c1 409315763 JUMWAVUPIFZMKY-UHFFFAOYSA-N 478.774 5.054 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(C)(C)C)c2ccccc12 409321684 USCKIPJQPKWICN-UHFFFAOYSA-N 479.422 5.995 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)CC)c2ccccc12 409321825 JVGNZFDQFZFOQC-KRWDZBQOSA-N 493.449 6.618 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409355672 DCYAHIFQHGKILI-KRWDZBQOSA-N 498.052 5.210 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c(OC)c1 1531244945 ICCNWSUPZLLYDO-SQAVSUBZSA-N 472.383 5.351 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(OC)cc1 1531258676 LNHCBUZYHOVYQK-WGOQTCKBSA-N 479.378 5.183 30 40 JKEB COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1 668397 GJKQXNOGLSMQDT-PMERELPUSA-N 496.607 6.090 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)cc2)cc1 883305 LRXXAANYTHRFMS-NGOKVRLYSA-N 454.526 5.600 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OC 1007050 KYQDJJRMQPYWON-QPRIWKSWSA-N 467.772 5.354 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 1414716 CQQWKUHJHFWKRY-HHHXNRCGSA-N 496.563 5.402 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@H]2c1cc(Cl)c(O)c(Br)c1 2177782 SLYDGPWZKYVGMD-QFIPXVFZSA-N 482.805 7.271 30 40 JKEB O/C(=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(Cl)cc2)N1)c1ccco1 2253874 FUBAGQVWPWYWHP-GOSISDBHSA-N 452.301 5.219 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1ccc(Cl)cc1)C(F)(F)F 2264555 FNUDDSXOOMTLGA-HSZRJFAPSA-N 494.872 5.200 30 40 JKEB C[C@H](c1ccccc1)n1c(NS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21 6101789 XTSZGSAVOMSPEE-MRXNPFEDSA-N 487.972 5.520 30 40 JKEB C=CCn1c(S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)nc(-c2ccccc2)c1-c1ccccc1 6181439 APADDLPLJWKTSV-UHFFFAOYSA-N 470.638 6.675 30 40 JKEB C=CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 8845568 UIGUHBLDTBVMNS-SANMLTNESA-N 471.513 5.003 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8973636 ZTBLALUYCGOVLS-JOCHJYFZSA-N 458.514 5.835 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 8988364 DIJHAFHBSPUOKE-QHCPKHFHSA-N 486.549 5.487 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O 9158960 LUJIEQUEVZBYBE-NHDPSOOVSA-N 471.292 5.846 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1Cl 9498793 RTLJKWCWOHAMAS-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OCc1ccccc1 9968638 RQGYLJXDHNPZEM-KTERKQDUSA-N 468.553 5.497 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OCc1ccccc1 12349776 AUBHBHVCNKYXDE-NIYFSFCBSA-N 484.581 5.343 30 40 JKEB Cc1nn(-c2ccccc2)c2nc(N3CCCC3)c(/C=N/Nc3ccnc4cc(Cl)ccc34)cc12 12562190 QAXGWSRFWOTLQN-OCSSWDANSA-N 481.991 5.977 30 40 JKEB COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 12652469 XPLWTFSJSCXAMC-OLILMLBXSA-N 466.537 6.455 30 40 JKEB Cc1cccc(NC(=S)N2C[C@H](c3ccc([N+](=O)[O-])cc3)S/C2=N\c2ccccc2C)c1 13134541 ZROXESLPBQYODJ-AHSYQONNSA-N 462.600 6.386 30 40 JKEB CCOc1cc(Br)cc(/C=N/N=C(/Nc2ccccc2C)c2ccccn2)c1O 13549341 VMZIFZNZKOHYIM-AFUMVMLFSA-N 453.340 5.150 30 40 JKEB COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1ccc(C)c(C)c1 13942787 ZFOMHNPGRQYBLY-JVWAILMASA-N 484.021 5.744 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3c(-c4ccc(Cl)cc4)c(C)nn32)cc1OC 14163720 HNVOVOJWXHDDJT-SXBQZSJRSA-N 463.965 5.797 30 40 JKEB COc1ccc2[nH]cc(CCN/C(=N/C(=O)Nc3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c2c1 14671804 PEGGCBZHCLHHRK-UHFFFAOYSA-N 491.983 5.069 30 40 JKEB Cc1cccn2c(=O)c(/C=N/Nc3ccc4ccccc4c3)c(SCc3ccccc3)nc12 15906095 VYIFFQSOUZVKSM-OGLMXYFKSA-N 450.567 5.894 30 40 JKEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)c1 16960312 JGFQWMYAPQVGTN-FQEVSTJZSA-N 463.534 5.187 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OCc2ccc(F)cc2)cc1 18098406 MQANDOZZHMEIEW-AREMUKBSSA-N 479.551 6.342 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1cccc(Oc2ccccc2)c1 18195214 WRFNZIWXCQOPMT-RUZDIDTESA-N 477.564 6.571 30 40 JKEB COc1ccccc1CN/N=C/c1ccc(OCc2ccccc2C#N)c(Br)c1 20761405 LIMLCTVJSQBAIM-VULFUBBASA-N 450.336 5.032 30 40 JKEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)nc(-c3ccco3)c2CS1 20840960 YRFYJQIOOIYACL-UHFFFAOYSA-N 493.032 5.397 30 40 JKEB aggregator C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc2cccc(OC)c2o1 33731505 LTGWNFRBZFBMKF-UHFFFAOYSA-N 489.384 5.924 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2[N+](=O)[O-])cc1 35147494 UNEOLCCLFSNAMU-VWLOTQADSA-N 481.508 5.206 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Br 59503510 LPNVUEBXQHBWLS-YVADOFBFSA-N 465.372 6.266 30 40 JKEB CCn1c2ccccc2c2cc(/N=C3/S[C@H](CC(=O)Nc4ccccc4)C(=O)N3C)ccc21 61878140 DKJZLGBOWOGDDO-ZKZPFDSASA-N 456.571 5.405 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(Cl)cc1 83309717 OCEFAAGQMPVECJ-ODLFYWEKSA-N 476.816 6.946 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 96580859 BNIHMXKLILSVQC-STZFKDTASA-N 464.930 5.459 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)Nc1cc(N(C)C)nc2ccccc12 97949456 YYVMZDYUGMHDTQ-UHFFFAOYSA-N 453.715 8.501 30 40 JKEB O=C(c1ccccc1)c1cc(Cl)ccc1N/N=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1 100005896 OFQZDCDAPZJLKP-GKPLWNPISA-N 478.939 5.790 30 40 JKEB COc1ccc(O)c(/C=N/c2ccc3nc(SCc4ccc(F)c5ccccc45)sc3c2)c1 100325156 BYXKNKLXZJKOEY-CCVNUDIWSA-N 474.582 7.346 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/n2cc(-c3ccccc3)nc2/N=C/c2cc(Br)ccc2O)c1 100676115 WGJPFOHQWNTGJG-FBCBFZTJSA-N 490.317 5.559 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Br)cc(C)c4O)cc3)nc2c1 100953493 QSKGIYXYULYGAZ-NODVXYSWSA-N 463.375 7.535 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 102486425 UEIAWULNEOUWDL-WRPQUVRJSA-N 494.374 5.939 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3)sc2c1 102500259 SALDUPSWASRATC-NHFXJNLRSA-N 462.552 5.383 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 102897386 TUQMNKGVQIPMTN-AIKCTZLLSA-N 498.560 5.255 30 40 JKEB COC1=C(OC)C(=O)C(SC/C=C(/C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O 104193250 VLFSNJNJZBREKT-SXMHHGNDSA-N 478.739 7.645 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H]4OC(C)(C)O[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 123246242 AAJXVQUPOZZQLH-GIYCAAHXSA-N 458.727 7.369 30 40 JKEB C=CCOc1cccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)c1 205748444 UUCZUHZNZGSFDH-LDADJPATSA-N 477.323 5.093 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408600961 HUVZFYZOFOPFGS-UHFFFAOYSA-N 494.975 6.481 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 408615977 DNIRYWIIMYMYIB-UHFFFAOYSA-N 482.627 5.116 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)S2)cc1 408752827 COVLHKAGZFZMCI-XKZIYDEJSA-N 493.972 5.258 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)c2C)cc1 408771056 FCVDPNNBIGHNPN-QRVIBDJDSA-N 494.016 6.124 30 40 JKEB CC[C@H](C)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 408773282 HUNUIJKODIASKT-WBILBPDKSA-N 470.398 7.271 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 408812993 CZOLODNQPQMVEY-UKWGHVSLSA-N 460.361 6.432 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1Cl 408896278 KBGARJLKHQFUGO-UHFFFAOYSA-N 498.063 6.237 30 40 JKEB CCCN1C(=O)/C(=C\c2ccccc2OCc2cccc3ccccc23)S/C1=N\c1ccccc1 408912634 OGVAIQWWMNJBQP-FHANCIAUSA-N 478.617 7.433 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1[N+](=O)[O-] 408914411 UTZBJCVYTKCUKJ-LBMUFILHSA-N 451.548 5.849 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc1Cl 408929510 KJYCENYPVIJCCB-DPJUWBPBSA-N 498.092 7.132 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)SC1=Nc1ccc(C(=O)O)cc1 408960185 DEJNMZUCEFEIMV-HPHYVGLOSA-N 476.510 5.275 30 40 JKEB C#CCn1c(C)c(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)c2ccccc21 409021270 ZSGGJXYYAXJVOL-GHZVKXTHSA-N 498.833 6.233 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 409049546 WHTUMASDZXWTJS-NTEUORMPSA-N 454.754 5.516 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CCC)C1=O 409081540 PYBOUVNTQBFXAG-SOMGSRHFSA-N 489.822 6.129 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 409208642 DDUIBLZRBNTOAW-VULFUBBASA-N 474.782 6.839 30 40 JKEB O=C(COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccccc1Cl 409256442 LFLVLEUBYDHKEF-UHFFFAOYSA-N 477.944 5.486 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)cc2OC)cc1C(C)C 409278710 DVIOCPUYZHLDHL-UHFFFAOYSA-N 485.584 5.793 30 40 JKEB N#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409295592 FRRJGLXEBHEGLW-UHFFFAOYSA-N 499.870 5.156 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc(OC)c1OC 409339719 LEWUUFFFBWKNKK-HMAPJEAMSA-N 480.586 5.231 30 40 JKEB Cc1ccc(COc2cccc(/C=N/c3oc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)c3C#N)c2)cc1 409360042 OIPYVROIPLDMLU-QLQYKETESA-N 496.610 8.740 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl)Nc1ccccc1F 409379971 DNCUFUAQIMCYHQ-OPEKNORGSA-N 462.264 5.809 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)SC1=Nc1ccccc1 409385527 MXJORPFHOHERSA-OTGOLFGCSA-N 478.526 5.189 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(C2CCCCC2)c1C 1531238285 CRJVFVKDXPAIEP-WJGWSCHNSA-N 483.454 6.478 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1 1531283043 DOQHMUKPKXVHIU-MOROIOLQSA-N 467.411 5.545 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccc(Br)cc2F)o1 1531385683 QSOTZOTYDPZSHW-RWPZCVJISA-N 488.316 6.107 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(CC)cc2)cc1OC 1077064 AATXTCNVLPMBCK-RCRUUEGKSA-N 468.597 6.636 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2055738 HCBVQNRFEQSLON-UHFFFAOYSA-N 465.427 5.805 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 2444491 YVKHTHQROQEDSS-UHFFFAOYSA-N 493.814 5.190 30 40 JKEB COc1cccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[C@@H](C(C)(C)C)CC3)c1 8451193 NBOLPTPMLCASOK-SFHVURJKSA-N 476.667 6.816 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C)cc3)sc2c1 8740727 GPFRQPLZZRHSME-QFIPXVFZSA-N 458.539 5.851 30 40 JKEB O=c1c2c(nc(N/N=C/c3ccncc3)n1Cc1ccccc1)-c1ccccc1CC21CCCC1 8769192 HYRHWISGCZAUED-ZCTHSVRISA-N 461.569 5.168 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCc1ccccc1 8811402 BSHRRUGZMPPOSB-VULFUBBASA-N 473.798 6.204 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C(CC(C)(C)CC3=O)N1CC2 9129288 BQLJXEYDCOOARG-FQEVSTJZSA-N 460.530 5.252 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9354176 KDJGGSGQSDNEIY-WTYVLRPYSA-N 497.591 5.620 30 40 JKEB Cc1cccc(C)c1/N=C1\NC(=S)N(c2cccc(Cl)c2)C12CCC(C(C)(C)C)CC2 9369238 ZLPGFLOCRVONMZ-UHFFFAOYSA-N 454.083 7.357 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c1 9373895 NXCMJPMEQWCTLR-HSZRJFAPSA-N 463.917 5.449 30 40 JKEB COc1ccc(-c2cs/c(=N\CCc3ccccc3)n2/N=C(\C)c2ccc(-n3ccnc3)cc2)cc1 12311292 DXCDNASFGOLXKM-IIFLIUPBSA-N 493.636 5.827 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccccc1OC 12652435 CPBMROYYKZBPEP-CLYVBNDRSA-N 471.557 5.782 30 40 JKEB CC(C)=CCCC1=CC[C@@H](/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)[C@@H](C)C1 12660099 GYWGPHKZANOTEQ-IAJSDHNGSA-N 467.411 6.193 30 40 JKEB biogenic Cc1ccc(-n2c(SC/C(=N/c3ccccc3)Nc3ccccc3)nnc2-c2ccccc2)cc1C 14360010 ASGKNNLKZLTPME-UHFFFAOYSA-N 489.648 7.486 30 40 JKEB Cc1cccc2oc(-c3ccc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)cc3)nc12 15135082 BRCSRKGLLDVGNJ-LQKURTRISA-N 494.463 7.163 30 40 JKEB COCC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1/N=C/c1c[nH]c2ccccc12 15910166 ILZQIQMFOOAQJB-MMTSYEEHSA-N 458.631 6.175 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc(Cl)c2)nc1-c1ccc(F)cc1)c1ccccc1 16751628 YSBMUQXYAQTBAM-VULFUBBASA-N 450.926 6.301 30 40 JKEB COc1cccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)c1 28219481 KCRYGDCXZNEGAE-MZJWZYIUSA-N 463.990 6.562 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 35147492 UNEOLCCLFSNAMU-RUZDIDTESA-N 481.508 5.206 30 40 JKEB CC(=O)N(c1nc(/C=C2\C(=O)c3ccccc3O[C@H]2c2ccccc2)cs1)c1ccccc1F 96766971 DISZRLKKZUBGSK-OLCSVKTNSA-N 470.525 6.367 30 40 JKEB CCCCCCCC1CCC(C(=O)N[C@H]([C@@H](C)CC)[C@H](O)Nc2ccccc2OCC)CC1 97995694 BKYHLMQKACXTRW-YDOFPTBJSA-N 460.703 6.513 30 40 JKEB C/C(=N\c1ccc(/N=N/c2ccccc2)cc1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370491 OYQLRCHUZXTKDK-DYYBZEKYSA-N 458.521 7.252 30 40 JKEB CCCCCCCCn1cnc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c(C)c(C)cc21 100918919 KGGOPJFCHMAOBY-UHFFFAOYSA-N 482.477 7.121 30 40 JKEB O=C(O)CSC1=N/C(=N/c2cccc(Cl)c2)C2(CCCC2)N1c1ccc(Br)cc1 102478738 RLZKNKZXVRLGQD-LYBHJNIJSA-N 492.826 6.139 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 102591999 UTHNNXRLJCRVLR-CUJAVGSNSA-N 487.364 5.400 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 102615754 UTLLKIJOEKLOEC-XTNNDJGYSA-N 490.581 5.272 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1Cl 102896983 XYCFNNRPDRWMIR-MRJHHRETSA-N 478.372 5.239 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 103143705 BYNFNQYEJCSYQS-MOBKVPTQSA-N 492.399 5.549 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 169307159 WREMQRJLUMVNCI-HBVFZEQNSA-N 465.977 5.749 30 40 JKEB CCN1c2ccc(/C=C3\SC(=Nc4ccccc4)N(CCCOC)C3=O)cc2[C@H](C)CC1(C)C 260563077 FKQXIEFSMWUADR-BYODSVIVSA-N 477.674 6.439 30 40 JKEB O=C1/C(=C/c2ccc3c(c2)OCO3)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 408529904 HWSXMWPLIXJRFI-AYJRXSIJSA-N 469.349 6.531 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 408593727 CQOYPVXLBJCESW-KKMKTNMSSA-N 490.184 6.757 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1 408634801 UUUMQTSQARFEAT-XKZIYDEJSA-N 488.956 5.794 30 40 JKEB O=S(=O)(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)N1CCc2ccccc2C1 408729646 HNSIWJKUSHKHDX-DHRITJCHSA-N 461.370 5.197 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4Cl)NC3=O)c2C)cc1 408784900 WHSGOQAPKHYFJB-NDENLUEZSA-N 472.397 6.301 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 408811030 KGNILTHLULURRK-NDENLUEZSA-N 478.397 6.366 30 40 JKEB COc1ccc(-c2ccc(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)o2)c([N+](=O)[O-])c1 408863891 QVLXVKVZRKGRRS-JAIQZWGSSA-N 469.906 5.717 30 40 JKEB CC(C)Oc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(C)C1=O 409054328 JAVRUEFGGAHSSP-UXTWZOPHSA-N 475.364 5.168 30 40 JKEB Cc1cc(C)c2[nH]c(-c3ccccc3)c(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c2c1 409085129 NTPHOJXXOCMGNJ-DPNMHVQBSA-N 465.666 8.287 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C)cc1 409102691 VXASJFWTUDZLGS-KVSWJAHQSA-N 493.869 6.609 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2cccc(F)c2)cc1 409125049 IVSBJMQZMHMFNZ-BKUYFWCQSA-N 466.921 5.458 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1ccc(OC)cc1 409234293 KKGBUBUKAAYBJW-AOFZEWBLSA-N 462.546 6.037 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OCC 409235212 ASTAPNVRNPOVHA-KJSLDKNGSA-N 458.942 5.514 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)cc2)S/C1=N/c1ccc(OC)cc1 409239031 YUXWLATVVUYAMY-KVFPXDIISA-N 488.565 5.596 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409282554 PBIJHMFKFXAUEQ-UHFFFAOYSA-N 466.516 5.740 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(Cl)cc1 409296225 QBAUQXMPCOGOMU-UHFFFAOYSA-N 497.824 6.226 30 40 JKEB CCc1ccc(-n2c(C)cc(C=Nn3c(CC)nc4ccc(Br)cc4c3=O)c2C)cc1 409305758 OAMBEYHSLAHWJD-UHFFFAOYSA-N 477.406 5.574 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)CC)c2ccccc12 409325994 FIHYLNWUJZNUHD-MRXNPFEDSA-N 479.422 6.228 30 40 JKEB CC(C)(C)Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385118 PYOACGDSBQTPCO-JVWAILMASA-N 476.374 5.886 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O 709546 SXBAXNMJXXZIDI-PIIWDFAUSA-N 454.526 5.600 30 40 JKEB N#Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 887839 NDNLCENCMGDYDY-UHFFFAOYSA-N 475.961 5.102 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2scc(-c3ccccc3)c2c1=O 1896117 DRCSKDXXZXIWTQ-UHFFFAOYSA-N 461.612 5.659 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 2151347 IXVXOSWQTPVOKF-RUZDIDTESA-N 468.984 6.313 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(=O)[C@@]2(NC(=O)C(C)(C)C)C(F)(F)F 2399242 SRJVVSCDSSVOGH-OAQYLSRUSA-N 490.444 5.159 30 40 JKEB C=CCn1c(SCC(=O)NCCC2=CCCCC2)nc2scc(-c3ccco3)c2c1=O 2629538 MWMUAJGSMLPWRL-UHFFFAOYSA-N 455.605 5.003 30 40 JKEB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 2658816 AELLXAKIVBHZNC-UHFFFAOYSA-N 486.018 5.229 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 2772111 OCOHEIAFHKWTEI-KDYSTLNUSA-N 475.585 5.327 30 40 JKEB C=CCn1c(SCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)nnc1-c1occc1C 3327853 XELZCMKKDWJNLQ-XMMPIXPASA-N 463.534 6.072 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C1=O)S2 4065427 RPGWWGZQWQOXJV-SLJQUXCSSA-N 465.644 6.310 30 40 JKEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc12 8452207 WZTSLYRAKJXSPS-ZCNUGWLYSA-N 484.640 6.335 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3F)C2)[C@H]1c1ccccc1 8737919 MDGRJMPMLUDARI-ADXZGYQBSA-N 484.527 5.591 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1 8820810 POLYARZZAKLBBP-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 8838180 IADOPKNRMHBKQE-HSZRJFAPSA-N 488.540 5.844 30 40 JKEB COc1ccc(C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)c2nc3ccccc3o2)cc1OC 8991275 RFNMKCXPHIHSMJ-SZHLLGMXSA-N 453.494 5.976 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1ccccc1OCc1ccc(Br)cc1 9296300 XKAKIVCHQFBDJT-ZVHZXABRSA-N 465.376 5.458 30 40 JKEB Cc1cccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 9370698 ZUTCELHSSIETLZ-XKVZMTQCSA-N 474.354 5.940 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 9380391 JNGHVPHBVWOMGL-VWLOTQADSA-N 490.987 5.857 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ncc(Cc2ccccc2Cl)s1 11990928 WXDAQAPCCITGCO-UHFFFAOYSA-N 496.061 5.486 30 40 JKEB O=C(O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 12956670 PQLAQZXQHUXZEI-IVXBMDAGSA-N 451.357 5.392 30 40 JKEB FC(F)(F)c1cnc(N2CCC(=NNc3nc4ccccc4nc3Cl)CC2)c(Cl)c1 12961410 OUJKPSSAGBOEMC-UHFFFAOYSA-N 455.271 5.419 30 40 JKEB O=S(=O)(CN/C(=N\C(=S)N(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 13304060 BWZPBIVPEYKSLD-UHFFFAOYSA-N 485.634 5.577 30 40 JKEB C=CCn1c(SCc2cc(OC)c(Br)cc2OC)nnc1-c1ccccc1OC 14200733 RMFUBMHBOBUPHK-UHFFFAOYSA-N 476.396 5.212 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl 15011737 UJSDAZOHLSZXLC-WSDLNYQXSA-N 485.392 6.473 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Br)c3)S2)cc1 15012255 OPBZTNRQBVKQNJ-CXUHLZMHSA-N 495.782 5.020 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920340 AKXXHRRYRVEWJH-RUZDIDTESA-N 470.525 5.153 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F 26459029 YGVBTGSHOICVJM-HXUWFJFHSA-N 476.287 5.513 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc(C23C[C@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cc1 27468893 ZHWRGVYIQPLOJN-TUKNDEIHSA-N 486.453 7.695 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc4ccccc4c3)o2)oc1NCc1ccc2c(c1)OCO2 33027087 PZVGVWDDNHWXFE-UHFFFAOYSA-N 465.465 5.879 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1cccc(C(=O)O)c1 35656381 ZRSRKQYAKNZBIP-WSCLTDIXSA-N 492.984 6.241 30 40 JKEB C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 35999977 DXWQUVHVGWPINZ-UKILVPOCSA-N 451.353 6.801 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@@]1(c3ccccc3)C[C@H](c3ccccc3)[CH-]C(c3ccccc3)=[N+]21 61967396 SXLNDPHCVCMBHL-HAOFGYRCSA-N 489.622 7.414 30 40 JKEB CC(=O)n1nc([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(Br)c1C 95708093 OJGRLGBFLGMUQA-ZETCQYMHSA-N 487.063 5.106 30 40 JKEB O=C1C(=O)N(c2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 100439752 STROXNHZVZTLEX-NHFXJNLRSA-N 468.734 5.729 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3CC)C(=O)N2CC)cc1 102148854 IEDFGJAZMGXRQW-WWFGDGOQSA-N 453.589 5.247 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(C)cc2)cc1 102680615 VNLXBWGQRVXUKG-HOGKFDNTSA-N 451.444 5.949 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102701177 NBWHFKJFNZAVJF-NXLSWJSLSA-N 486.593 6.510 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(F)cc1 102797349 ICBYXGYTXHRATO-NHFXJNLRSA-N 457.288 5.149 30 40 JKEB Clc1cc(/N=C\c2ccc(Br)cc2)ccc1/N=C\c1ccc(Br)cc1 104227241 MZDIIDUMQOLLCP-CPGLPWGESA-N 476.599 7.366 30 40 JKEB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)cc1 110704032 YFMCGKDALMBMMZ-JCMHNJIXSA-N 462.531 5.593 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O 118924554 VBDGTKHVZRWMGC-OCABGPJUSA-N 462.674 7.204 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4[C@H](C(C)C)CC[C@@]4(C(=O)OC)CC[C@]32C)[C@@]1(C)CCC#N 253505273 SSMJLECJBRBDME-QCBGHIPMSA-N 467.738 7.957 30 40 JKEB biogenic,in-vitro COc1ccc(C(=O)/C=C/c2cn(Cc3ccc(I)cc3)c3ccccc23)cc1 408648006 CAYOILHDQVMRRM-XNTDXEJSSA-N 493.344 6.199 30 40 JKEB COc1ccc(C(=O)/C=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1 408650298 ATRPAVRAJFUYFI-UUILKARUSA-N 468.303 5.841 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cc(C)cc(C)c1 408659543 KANWXNXFYSFGIY-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(C)c4)c(Cl)c3)S2)cc1 408757143 XKNGVEWLMHZFTC-UCQKPKSFSA-N 497.447 7.335 30 40 JKEB Cc1cc(/C=N\c2ccc(Cl)cc2O)c(C)n1-c1ccc(I)cc1 408784727 SEMXWWYGTMCQQB-JJFYIABZSA-N 450.707 5.808 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc3ccccc3c2)cc1 408787672 DKLCBYKBDOJTBA-NDEPHWFRSA-N 487.555 6.160 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1cccc(C)c1 408910074 JANDTCJBXURWTO-ROTLSHHCSA-N 485.338 5.484 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(OC)c(Cl)c3)S/C2=N/c2ccccc2)cc1 408917209 OYOXEHHFLZZPBN-GOESLVMASA-N 464.974 6.161 30 40 JKEB CCOCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N/c1ccccc1 408929324 WJEUWNLDHPSBQB-CWFNPDHMSA-N 497.414 6.350 30 40 JKEB COc1c(Cl)cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1Cl 408932133 UMAWOSAKDHEKHY-ZPIXVNCRSA-N 451.331 5.242 30 40 JKEB 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CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(N(CC)CC)cc1 8628261 PZWXWLUAQUKFPE-SCMILFJUSA-N 496.702 6.316 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)ccc1O 8657311 HSGJRDZJJZSJIU-CCVNUDIWSA-N 487.899 6.078 30 40 JKEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1 8752640 ZRTLPJSEEPRTJM-PNJMJVHGSA-N 494.016 5.552 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccccc1Cl 9307992 MOTCNJQGDMONGJ-UHFFFAOYSA-N 487.334 6.188 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9353178 GCXQJQQGMAQAAP-PPHZAIPVSA-N 483.564 5.577 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9425100 CIBNJOCWQWLFJP-XHCCPWGMSA-N 483.564 5.230 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCc2ccccc2)cc1 20633146 XAWQZJBLLJJHOQ-AREMUKBSSA-N 451.526 5.633 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2ccc(C#N)cc2)cc1OC 25392181 MFPSAHUNPQXMKL-FYWRMAATSA-N 465.509 5.185 30 40 JKEB Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O 28182627 BMYGRNCUGNBEFT-MSXFZWOLSA-N 464.348 6.989 30 40 JKEB COc1ccc(Br)cc1/C=N/N=C1/S[C@H](C)C(=O)N1Cc1cccc2ccccc12 31879791 GDFOLGCBAKLQLZ-JMPYXPNVSA-N 482.403 5.465 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)COc3ccc(NC(=O)c4ccccc4Cl)cc3)c2C#N)C1 32666296 SQMMNVYVTJXZMG-HNNXBMFYSA-N 479.989 5.668 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1OCC 33349152 NZVXUUHYXVRDSK-USJIPDHTSA-N 495.044 6.687 30 40 JKEB O=C1/C(=C/c2cccc3ccccc23)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 33783392 HPGSZOUVVUFKSM-TXLBOVLDSA-N 475.400 7.955 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(OC(F)(F)F)c1)Nc1ccccc1N2 34871124 JHNCCUATCNKAHW-IQGLISFBSA-N 450.460 6.565 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(Cl)cc3Cl)c2c1 35164841 TZWPNTMOLNNDFD-OAQYLSRUSA-N 459.329 5.010 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C 102531664 NJJYBCPBNXWNFW-GHNGSUTGSA-N 459.354 5.693 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 102701805 LPDZRTZMTOFAOW-YDJIHCHBSA-N 464.543 5.686 30 40 JKEB CCCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257551966 UDSFVOAUHKGBEK-WOMNCXHOSA-N 456.711 7.961 30 40 JKEB COc1ccc(C(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 408671998 UVHWJGARJTYDEL-WTDSWWLTSA-N 492.196 7.240 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc([N+](=O)[O-])c1C 408824586 RELVZAWZFAQQSW-JMIUGGIZSA-N 497.916 5.715 30 40 JKEB CCOC(=O)c1cccc(/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c1 408856733 QWKLQGHPBMDTFE-FMCGGJTJSA-N 464.768 6.774 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1OCC 408862879 JBFFDRPZKIWFHP-UNOMPAQXSA-N 461.370 5.604 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2Cl)cc1 408883520 VNOZOSJBGMVTBV-STZFKDTASA-N 464.930 5.459 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccccc4F)c(OCC)c3)S2)cc1 408949206 AAMXLXAWMJQSOE-PCLIKHOPSA-N 492.572 6.094 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4)c(OC)c3)S2)cc1 408949299 AQEPWZBXIODUJW-HZHRSRAPSA-N 495.000 6.218 30 40 JKEB Cc1nc(N)c(C#N)c(-c2ccc(OCc3ccccc3)c(Br)c2)c1-c1ccccc1 408979279 LZQMMOVGNHGGLB-UHFFFAOYSA-N 470.370 6.519 30 40 JKEB COC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)cc1 409014608 NIHKNYCSBHJGSP-STBIYBPSSA-N 474.626 6.813 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3ccc([N+](=O)[O-])cc3)sc3c2CCCCCC3)c1 409020047 YTDUSBDOEYTOLQ-JVWAILMASA-N 461.587 6.935 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl 409098228 KNLSAZUYUWVWCP-BRJLIKDPSA-N 461.305 5.720 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409128534 PHCXIDPAAMAPHZ-LICLKQGHSA-N 482.161 5.414 30 40 JKEB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O 409201513 NXUAFBAMUXEUMS-ZKDCOOFMSA-N 487.581 5.248 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1 409209101 FWGCJIZRKLFKIU-YSURURNPSA-N 480.691 7.315 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Cl)ccc1OCc1ccccc1F 1531384745 LLLWNHRZTFEXMU-KBVAKVRCSA-N 483.930 6.317 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1OC 648477 ZPYJLMNAURGBIH-NFQMXDRXSA-N 493.575 5.404 30 40 JKEB Cc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 717367 RAXUPLCJGBXASB-YUDQIZAISA-N 474.560 6.802 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 848083 YUTOJLSLIOJTMJ-LXTALYMZSA-N 489.612 5.797 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc([C@@H](C)CC)cc2)nnc1-c1ccc(C(C)(C)C)cc1 2447065 ISHLBTWOOHIKSD-IBGZPJMESA-N 462.663 6.673 30 40 JKEB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 3264684 BFOGBTBHWQPQFV-UHFFFAOYSA-N 495.626 5.259 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)cc1 6245794 WQYFXKBBJJYPDH-UHFFFAOYSA-N 494.576 6.543 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2C)cc1 8438910 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5.730 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(F)cc2)cc1 9514070 GXEOHWSJAVCQQL-MMTVBGGISA-N 456.517 5.755 30 40 JKEB COc1ccc(NC(=S)N/N=C/c2cn(CCCOc3ccccc3)c3ccccc23)cc1 9553968 YNTNRJSPNQCHCO-OVVQPSECSA-N 458.587 5.440 30 40 JKEB CC(C)(C)c1ccc(/C=N/OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1 12652525 QKMWFYJRQJWDOC-JPJGIZCJSA-N 463.965 5.959 30 40 JKEB C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1 13128922 SAXNLMKSRRPORS-OAHLLOKOSA-N 470.472 5.912 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 13879723 BRVQTNVJEAQDMS-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C(=O)N2C)cc1 15009550 OLQYDYBJFSYVEK-WTTGCPTKSA-N 474.538 5.206 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3ccccc3F)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 15134999 AIATWNMVVSTTDZ-VULFUBBASA-N 472.484 5.469 30 40 JKEB N#Cc1ccc(Sc2ccc(Oc3cccc(Sc4ccc(C#N)c(C#N)c4)c3)cc2)cc1C#N 18194740 ZDLBBRQPHPNEEV-UHFFFAOYSA-N 486.581 7.268 30 40 JKEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(C)c(Br)c3)c2C)cc1OC 20196116 UZAYBKQOFHIJCJ-VULFUBBASA-N 456.384 5.306 30 40 JKEB CCC(=O)C1=C(c2ccc3c(c2)CCCC3)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1 27526423 BLCNJIFYCQMULF-UHFFFAOYSA-N 458.587 5.152 30 40 JKEB COc1cccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c1 33768819 QNXWAPWKEQPBPV-RQBVCSNNSA-N 455.366 6.811 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 34714245 PNHIUCQKFJSXRM-UUYOSTAYSA-N 476.602 5.937 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)[C@H]2c2ccc(Cl)cc2)no1 96193764 SFNKDUDYEHSRFG-HXUWFJFHSA-N 491.956 5.851 30 40 JKEB O[C@@H](CNCc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100238836 JBJAXOPGJZQFJX-SNVBAGLBSA-N 483.268 5.266 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)c1ccc(F)cc1 100411773 HMTJHLFNWRAFEN-KBKYJPHKSA-N 475.397 7.468 30 40 JKEB Oc1ccccc1/C=N\N1C(=S)N(c2ccccc2)C(=N/c2ccccc2)/C1=N\c1ccccc1 104311731 KWUIQNODWOOZHT-OCDLVEOISA-N 475.577 6.294 30 40 JKEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccc(Cl)cc1 169446440 FWKYZLCAEDOHQH-LQKURTRISA-N 461.949 5.476 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4cccc(Cl)c4)NC3=O)cc2[C@@H](C)CC1(C)C 223579218 WFWRIRZFQBXASQ-BDQMVGTNSA-N 454.039 6.652 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C#Cc2ccccc2)OC(C)=O)C1 245239247 GUVMUMWXSXVALS-RQSDQVOASA-N 476.657 6.314 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1OC 408527647 CEFAZUIENOWVCF-BGTPXQLESA-N 468.578 6.133 30 40 JKEB COC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)cc1 408542170 HSLWEWGQDYJVOW-NDZAJKAJSA-N 486.568 5.438 30 40 JKEB C=CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(C)cc1 408565920 DGDBZWXAOKEXRA-FQEVSTJZSA-N 489.395 5.322 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3cccc4ccccc34)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408722570 KXNCCODYRIRBGJ-STBIYBPSSA-N 463.562 7.906 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1 408785121 YSJZXTZLNNYRIJ-BIEDDHLVSA-N 467.569 7.042 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 408809958 JPCJICJSUGPDLJ-ZBKNUEDVSA-N 494.806 7.085 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1 408862679 IKKHQKQCBKJZOM-MYYYXRDXSA-N 472.013 6.851 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408863985 SECDKVQGEHSHFW-RBHCDMBDSA-N 450.604 6.277 30 40 JKEB CCOc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1I 408911495 ZOWXLWHJPYVASU-MFOYZWKCSA-N 498.773 5.543 30 40 JKEB CCCCN1C(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3CC)c2C)SC1=Nc1ccccc1 408961996 WSQZLRATPPIJLI-ZSBARMHISA-N 471.670 7.369 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)o1 408962937 WCYVILNHPANXSY-ZDLGFXPLSA-N 473.337 6.152 30 40 JKEB Cc1nc(N)c(C#N)c(-c2cc(Br)cc(Br)c2O)c1-c1ccccc1 408980461 RBOAEQWDQCFVCR-UHFFFAOYSA-N 459.141 5.409 30 40 JKEB CC(C)COc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] 409041445 VYRJEGUREIRAFS-MUDSWDHVSA-N 484.166 5.106 30 40 JKEB C=CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC 409064732 DXKMEZLJYLKZJA-UHFFFAOYSA-N 489.656 6.304 30 40 JKEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Cl)cc1 409137266 WHVPZTBCDGEMOE-UHFFFAOYSA-N 475.932 5.283 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1C 409174463 UJBCAIMIYUVVOB-FOKLQQMPSA-N 488.525 5.119 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(C)cc1 409201558 MKVYOYDBGJPUPD-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCc1cccc2ccccc12 409210515 KZRXNIXODYBYFH-WKULSOCRSA-N 450.365 7.793 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1C 409251546 PMDUQILBUWYKBD-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(C)n(C)c4ccccc34)cc12 409274240 CGCQHNGYCCUVSF-UHFFFAOYSA-N 462.509 5.501 30 40 JKEB O=C(O)c1ccc(COc2ccccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409281004 LEGCSDIPGFZGLF-UHFFFAOYSA-N 481.552 5.604 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1O 409281353 LGZJOYGRSWRVAS-UHFFFAOYSA-N 459.889 5.450 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N 409311096 YDLLNGOVFLCUPY-CYBMUJFWSA-N 473.758 5.110 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3c(C)n(Cc4cccc(F)c4)c4ccccc34)C2=O)s1 409333040 BDESFTHRONXCGS-KGKNVMFBSA-N 476.602 5.969 30 40 JKEB Cc1c(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 409337749 ZSEMBAHYNOQXKP-YFPORYOGSA-N 474.567 5.781 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409366515 SXSFBNYODZDARN-UHFFFAOYSA-N 487.025 5.443 30 40 JKEB Cc1cccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Cl)c1 409406840 RIFXPWHLLBPULC-IDPBPBMLSA-N 455.341 5.022 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccccc2)o1 1531254759 DWEOWHSKRGQEDD-ZVHZXABRSA-N 468.376 5.738 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(OCc2ccccc2)c1)c1ccc(F)cc1 703357 IKKQVPHNHGDTAX-HHHXNRCGSA-N 494.522 5.578 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccccc1F)C1=C(CCCC1=O)N2 1104175 PZVLTUVBOFVBGC-UHFFFAOYSA-N 451.925 5.759 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1C#N 2164702 QEIDBHXJIDVYDC-CFRMEGHHSA-N 490.968 6.430 30 40 JKEB CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(OC(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1 2796910 LBBZDLVMHILUDD-NRFANRHFSA-N 462.512 5.202 30 40 JKEB Oc1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 3113901 ALPIPTWYBSKONJ-YCPBAFNGSA-N 480.120 7.159 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 6137213 UXYPTPOYWWBDJW-JOCHJYFZSA-N 467.363 5.064 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\C=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1CC 8456911 TUXWHSIPGPZVML-ITAYPJOLSA-N 468.622 7.185 30 40 JKEB C[C@@H](/C=N/n1cnc2c([nH]c3ccc(Br)cc32)c1=O)Cc1ccc(C(C)(C)C)cc1 9057632 HMGGVUMQOPXOFY-QJXMJWHHSA-N 465.395 5.651 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nc2scc(C3CC3)c2c1=O 9315839 KBDRVSHAEIJHRD-FOIQADDNSA-N 465.644 5.196 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccc(CC)cc1 9427231 NSKOTOKUPJMYGC-JOCHJYFZSA-N 481.021 5.804 30 40 JKEB Cc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)c1 9476620 UZBOWAZAMOCTTF-MTJSOVHGSA-N 471.328 5.141 30 40 JKEB Cc1cccc(C)c1OCC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 10109765 CXMRMRPANBOVOE-OVCLIPMQSA-N 464.359 5.980 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F 12402209 DIYMIBJMDQDDBU-QHCPKHFHSA-N 494.872 5.200 30 40 JKEB COc1ccc(/C=C/C(=O)c2c(C)nc3ccc(Br)cc3c2-c2ccccc2)c(OC)c1 13306225 DLTDEXXNRQRZAK-GXDHUFHOSA-N 488.381 6.886 30 40 JKEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccccc1F 14944725 LHCVEHSMDAJVFR-KYTVRQNUSA-N 489.568 5.598 30 40 JKEB C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nn(CC(=O)Nc2ccc(C)cc2)c1=S 16769644 VOSGBHMPJMFXIE-UHFFFAOYSA-N 462.406 5.466 30 40 JKEB CCCCCOc1ccc(NC(=NC(=O)c2ccc([N+](=O)[O-])cc2)Nc2nc(C)cc(C)n2)cc1 18276809 LXQTWWKABUUBTL-UHFFFAOYSA-N 476.537 5.291 30 40 JKEB O=C(/C=C\c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 33467541 IRUJNGKQRDNOKS-DXNYSGJVSA-N 496.516 5.207 30 40 JKEB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3s2)cc1 40162319 RVQXDQHOIZEEKF-HXUWFJFHSA-N 461.568 5.002 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1 59137137 MSJTZIAVLQUFRR-SXFDALKKSA-N 481.596 7.037 30 40 JKEB FC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C1(F)F 95681646 MGOFOLPXKULBGG-UHFFFAOYSA-N 450.063 5.718 30 40 JKEB in-vitro CC(C)COC(=O)[C@@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@](C)(O)C[C@H]1c1ccccc1 100249722 JVOVXAZRZDOUNA-FMLINITKSA-N 482.624 6.024 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@H](O)c1ccc(I)cc1 100691781 CNIVEAWALYNRGX-DEOSSOPVSA-N 487.510 7.348 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102707241 FEAYJAYXXUCPJA-AYWGPLOBSA-N 488.996 6.447 30 40 JKEB F/C(=C\CC(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531134 SROUJNOLXZSIJT-IWQZZHSRSA-N 496.107 7.166 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cc(Cl)ccc1O 104364866 SMYWFHGKYOOJGS-IADYIPOJSA-N 482.178 8.105 30 40 JKEB Cc1ccc(C)c(/N=C2/S[C@H](CC(=O)Nc3cc(C)ccc3C)C(=O)N2Cc2ccccn2)c1 169959686 ZBQIBUWKVLPKLP-IHMZUKPYSA-N 472.614 5.476 30 40 JKEB C=CCn1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)c2ccccc21 408631788 GKNCHYJJUMVIDG-UCQKPKSFSA-N 490.585 5.341 30 40 JKEB CCCCCCCCNS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc12 408721662 KOPFUDVQMSBMHJ-UHFFFAOYSA-N 464.587 5.279 30 40 JKEB O=C1NC(=Nc2cc(Cl)ccc2Cl)S/C1=C/c1cccc(OCc2ccccc2)c1 408749882 UPVHPOSWDXDALF-CIAFOILYSA-N 455.366 6.464 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S1 408751772 BLDXOQIIHLZZIU-WGOQTCKBSA-N 495.560 6.527 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408863926 RSSMUUROBWODQV-ZDLUOSOKSA-N 456.611 7.031 30 40 JKEB CCCn1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408893498 GNYRRLNABPFBDA-UHFFFAOYSA-N 488.672 6.383 30 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CCN1C(=O)/C(=C\c2cccn2-c2ccc(Br)cc2)S/C1=N/c1ccc(F)cc1 409234724 XSVZRHHKLXHBGH-RIUHWNRSSA-N 470.367 6.003 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)c1C 409274839 GFUFANIPIYDBIU-UHFFFAOYSA-N 496.611 5.829 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2OC)cc1C(C)C 409288269 FNQHZLPIKQVDDC-UHFFFAOYSA-N 490.003 6.438 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cc2)c1C 409317268 UBLIBPSEXRRDSX-UHFFFAOYSA-N 477.406 5.710 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc3c(c2)OCO3)C1=O 409349162 VFATWZIUEZJAEN-GIJQJNRQSA-N 476.373 5.148 30 40 JKEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc2cc(Cl)ccc2o1 409359853 NUYGKWGNXINMHK-UHFFFAOYSA-N 484.006 5.424 30 40 JKEB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 409384432 BQFUGJQHIIPYOZ-UHFFFAOYSA-N 450.589 5.003 30 40 JKEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(OC(F)(F)F)c3)C[C@H]1C)C2=O 524730778 XDOIYQKFSFCSMK-XFNZEKPQSA-N 497.853 5.175 30 40 JKEB biogenic C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2cccc(F)c2)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037879269 JZOLHZMLTAPKDM-JUIYCPNDSA-N 498.953 7.260 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(F)cc2)cc1OC 648468 KQPAHAVSQAUQBR-DCFHFQCYSA-N 493.575 5.404 30 40 JKEB CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccccc2)cc1 685697 KSXUUEVWOWFWOE-XJFCNFDWSA-N 479.624 6.453 30 40 JKEB COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC 781250 HWAJYZSKDVLBHP-MWTRTKDXSA-N 467.587 5.079 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1cc(Cl)ccc1C 1416220 RBTDDOITCUZGDC-HMWBEYIWSA-N 462.402 5.757 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCCCC 2055127 OZHSOJBWEHAWSZ-VWLOTQADSA-N 453.623 6.203 30 40 JKEB CCCCCCCSc1nc2nc3c(cc2c(=O)n1-c1ccc(OC)cc1)COC(C)(C)C3 2281483 METFENKPNSJDKB-UHFFFAOYSA-N 467.635 5.703 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)cnc32)cc1 2428888 UXHBMOFLXPQZDA-KBVAKVRCSA-N 472.552 5.463 30 40 JKEB C(=N/c1ccc(Cc2ccc(/N=C/c3ccc4ccccc4c3)cc2)cc1)\c1ccc2ccccc2c1 2821222 OIDMEEWVEGKNCK-QNNNQOJKSA-N 474.607 9.085 30 40 JKEB C[C@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 3347390 LOTOEFAUFRXGLE-KRWDZBQOSA-N 473.989 5.638 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1CCc1ccccc1 4089327 CVPXXMSMLHQSIX-SCMILFJUSA-N 457.624 6.212 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCCS(=O)(=O)c1ccc(Cl)cc1 6101674 KBXGIDDSGIUKFE-UHFFFAOYSA-N 488.965 5.920 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1 8440827 JEIBICMTVOLSBK-SANMLTNESA-N 499.950 6.291 30 40 JKEB C/C(=N\Oc1ncc(C(F)(F)F)cc1Cl)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 8873734 RXZJLZPMIJZADT-IPBVOBEMSA-N 475.681 7.656 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 9008680 YJIHWZSZFUYSIK-XMMPIXPASA-N 484.577 6.013 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 9046767 CNXAQKRSJVRODJ-IBGZPJMESA-N 466.515 5.288 30 40 JKEB COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 9076516 IORWQEINVFXKLE-SZXQPVLSSA-N 463.950 5.278 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cc(OC)ccc3OC)sc3c2CC[C@@H](C)C3)cc1 9907674 NDYYOGGZMXSUEZ-WJGWSCHNSA-N 464.587 5.902 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/NCc3ccc(Cl)cc3)cc2Br)cc1 10118721 KSBYQKBOZRQJOW-DHRITJCHSA-N 474.742 5.713 30 40 JKEB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc21 12523995 FHYUHJYICOJCMI-YZJUCVRQSA-N 495.728 6.210 30 40 JKEB CC1=C(C(=O)Nc2ccccc2)[C@@]2(C(=O)c3cccc4cccc2c34)C2=C(N1)c1ccccc1C2=O 16607056 RGSRCXZTUGELQB-WJOKGBTCSA-N 468.512 5.397 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Cl)ccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 18197735 NLQRSUGGKOONTL-LMKMVOKYSA-N 488.012 6.559 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 20219465 OBYDTXVPLXQQKG-SANMLTNESA-N 494.632 5.181 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC(C)C)cc1 20219466 OBYDTXVPLXQQKG-AREMUKBSSA-N 494.632 5.181 30 40 JKEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C(C)(C)C)cc3)oc12 20392457 FCAJGLXHYFSMGV-XMMPIXPASA-N 490.600 5.269 30 40 JKEB Cc1cc(O)c(CN2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20647753 BKFDPBDYWISQBE-SRMCNWIXSA-N 482.374 6.200 30 40 JKEB Cc1ccc(-c2nc(N/N=C\c3ccc(N(C)C)cc3)sc2NC(=O)Cc2ccccc2)cc1 32654874 JHRMSRRGJIFAMD-VEILYXNESA-N 469.614 5.812 30 40 JKEB CCCCC(=O)Nc1cccc(/N=C/c2c(O)c(OCC)cc(Br)c2Br)c1 38179872 CXMGVKVBYVQLMA-FSJBWODESA-N 498.215 6.195 30 40 JKEB Fc1ccc(COc2ccc(Br)cc2/C=N/Nc2nc3ccccc3s2)cc1 59418086 HLLARJQRQMRCIG-WYMPLXKRSA-N 456.340 6.223 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 102500834 TVPQEQVUNCXYMG-MOBKVPTQSA-N 474.969 6.193 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3cccc(Cl)c3)sc2c1 102529290 CWZULXFISJZUDS-OBVHCKHUSA-N 478.957 6.094 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102559771 IEYGYPNVEVLAOL-SBXHHDGASA-N 460.530 5.522 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102698305 WJDPBAKBMRZRJI-NHFXJNLRSA-N 464.930 5.731 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCOC)cc1 102709532 YGDYCCQOPKTOPR-UUALVTFQSA-N 485.580 5.205 30 40 JKEB CSCCCN1C(=O)/C(=C/c2ccc(C)c([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C 102923110 NKYZZYKASVJZDH-PZUCIDFCSA-N 455.605 5.877 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102929619 HSHONLZRKKYGCU-MOBKVPTQSA-N 474.538 5.648 30 40 JKEB COP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC 103624475 MJRRAUCJAYEEOS-UHFFFAOYSA-N 456.135 5.601 30 40 JKEB CCCCCCCN(CCCCCCC)C[C@H](O)c1c(OC)c2ccccc2c2ccccc12 104191210 GLDBMNAKKOGDRW-LJAQVGFWSA-N 463.706 8.278 30 40 JKEB CCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccc(SC(F)F)cc1 105758092 AJADUWGGIVAOHK-ZCVHIRLZSA-N 491.585 5.574 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3=O 256765693 MMVITYGCRCBTDU-KTJHMZETSA-N 498.748 7.488 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(C(C)(C)C)cc1 408702567 KGDVGIINJPXCPF-CFIYRGOSSA-N 461.602 5.777 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc4c(c3)OCCO4)C(=O)N2c2ccc(CC)cc2)cc1 408849804 ZIPFMOFWSRZTST-BGTPXQLESA-N 470.594 6.391 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)ccc1OCc1ccccc1C#N 408862747 IADXYYLCOMQCFQ-YSMPRRRNSA-N 499.592 5.745 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 408884128 WVTLBSZXHALSQJ-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1cc(C)ccc1C 408906740 DLTHDBUMUDEEQA-KBYIAWMASA-N 460.574 6.645 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)c2ccccc12 408913922 VGPNHNYIHLTQBW-ITRMJOCCSA-N 464.590 7.214 30 40 JKEB COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c(OC)c1 408917227 PLQFBJGFJMZHAL-AORAWDAISA-N 474.538 5.206 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)SC1=S 409006260 IHQAOINDXIYCKZ-ZDLGFXPLSA-N 459.390 5.121 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O 409072586 WCBJZVSMLCOVES-VXLYETTFSA-N 478.339 5.398 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3/C(=O)N(c4ccccc4)c4ccccc43)c3ccccc32)cc1 409206757 XFQZVHQVTTXHPV-MTDXEUNCSA-N 451.529 6.780 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1F 409217836 XFDOTXKAPCOKGO-FDAWAROLSA-N 475.947 8.000 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(C)(C)C)c2ccccc12 409290274 RVNQTRXOPUUUMI-UHFFFAOYSA-N 479.422 5.913 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccc(F)c1 409293249 JUBULEUJMBYDBL-UHFFFAOYSA-N 462.278 5.594 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 409295127 CSXXZIVMDUZOAW-UHFFFAOYSA-N 482.540 5.814 30 40 JKEB Cc1cccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1 409298605 OYKSYRJFRJCPQR-UHFFFAOYSA-N 496.567 6.122 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(-c2cccc(F)c2)o1 409304987 LJFDEWZKBAMJLC-UHFFFAOYSA-N 477.417 6.364 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1Cl 409307090 QYIUPUFVVXPGGH-UHFFFAOYSA-N 496.792 5.836 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)s1 409337664 XFMBIQQWBAJRTG-GHBQDARPSA-N 462.575 5.660 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc2cc(Cl)ccc2o1 409347743 NGYMLYMRAXHJLB-UHFFFAOYSA-N 454.939 5.270 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 844582 JKUITKSAURBJBC-AHKZPQOWSA-N 493.534 6.087 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 857641 WNQIDTLMDJMSMG-SSEXGKCCSA-N 480.608 6.819 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)cc1OC 1104759 VXCNRUNJOHSJEQ-JOCHJYFZSA-N 483.973 5.240 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 2067833 IANZPFFLCDUWIB-SSEXGKCCSA-N 492.575 7.934 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F 2190921 XMUGIOXPYCYAQO-HJPURHCSSA-N 471.619 5.545 30 40 JKEB COc1ccc(C2=C(/C=N/Cc3ccccc3)[C@H](c3ccccc3)c3ccccc3O2)cc1OC 2291208 AETNDELGKLVSIA-GQCRFCPSSA-N 461.561 6.910 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)c1 2408074 CZBMYAZYGUSZEZ-LJQANCHMSA-N 450.903 5.218 30 40 JKEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccccc1Cc1ccccc1 2791506 HKQTXCYGCWALRR-RWPZCVJISA-N 480.540 5.565 30 40 JKEB Cc1c(/N=C/c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)c(=O)n(-c2ccccc2)n1C 3079587 KDIKIKIKUCECJN-ZMOGYAJESA-N 491.554 5.497 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@]12C 4720698 XQLAUVCFFQSJQB-PCBADCMMSA-N 484.658 5.416 30 40 JKEB C[C@@H](c1ccccc1)n1c(NS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21 6101788 XTSZGSAVOMSPEE-INIZCTEOSA-N 487.972 5.520 30 40 JKEB Cc1sc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c(C#N)c1C 8439984 IVPTVKJHRPJHJQ-UHFFFAOYSA-N 480.618 6.568 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1cccc2ccccc12 8811921 JHOTYEUOZWECGJ-OKCVXOCRSA-N 479.407 7.248 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1C1CCCCC1 8861748 IWSDCILRQKCIPW-UHFFFAOYSA-N 459.830 6.203 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)c2C#N)C1 8896430 BUSRHEPLMDLTCY-VZUFXWRPSA-N 492.497 6.604 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c2cc(OC)ccc21 8993668 QPERNTZNLJJILU-XAEWVKIDSA-N 465.505 5.905 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 9110448 WHIQZGGXKQPFOX-SFHVURJKSA-N 489.336 5.004 30 40 JKEB CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)c(C(=O)O)c2)N(C)C1=O 9295794 DADSOXXRPXMJLH-BSGQAHKDSA-N 495.782 5.433 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nc2scc(C3CC3)c2c1=O 9315837 KBDRVSHAEIJHRD-MGPUTAFESA-N 465.644 5.196 30 40 JKEB Cc1cc(C)cc(N/C(S)=C(/C(=O)c2ccc(Cl)cc2Cl)[n+]2ccc(C(C)(C)C)cc2)c1 9403056 CPBWKTGBIGZUEV-UHFFFAOYSA-O 486.488 7.246 30 40 JKEB CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)(C)C)cc1 9459648 DKVNHIQPRNORLD-VWLOTQADSA-N 461.675 6.495 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1c(Cl)cccc1Cl 9553963 BAJCBAIYHFECQV-JLPGSUDCSA-N 464.765 5.961 30 40 JKEB C=CCn1c(SCc2csc(-c3cccc(OC)c3OC)n2)nc2ccccc2c1=O 9704115 SWOMBPDFKDGKOC-UHFFFAOYSA-N 451.573 5.016 30 40 JKEB CCOc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nc2ccccc2c1=O 12773898 JDZGVMOGEBFVGV-UHFFFAOYSA-N 498.608 5.132 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 13133534 DYYDPSPVXICAAE-RUZDIDTESA-N 485.012 5.868 30 40 JKEB O=c1[nH]ncc(N/N=C/c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)c1Cl 13150343 XPYOGYUJTSHROH-LQKURTRISA-N 466.932 5.389 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(Br)cc1 14081402 NECVWAXIYPKTFO-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 14087594 PYTHBOXFQWJCMF-MRXNPFEDSA-N 495.674 5.209 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14133334 SGZANEYJASVXOS-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/C2=C(Sc3nc4ccccc4s3)CCCC2)c(C(F)(F)F)c1 15906744 RNOVTNVBDSJCET-BRJLIKDPSA-N 478.521 7.241 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1 16736904 YDXJXZDUGYAXEA-XMMPIXPASA-N 452.595 5.459 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccc1Cl)c1c([nH]n(-c3ccccc3)c1=O)N2 18196886 FEHVPPPJQFKAQL-NYHFZMIOSA-N 473.985 5.839 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1)CCN(Cc1ccccc1)C2 20533265 PIGSFPWJEFNXIR-UHFFFAOYSA-N 483.424 5.549 30 40 JKEB CCOc1cc(/C(O)=N/c2c(NC3CCCCC3)c3ccccc3oc2=O)cc(OCC)c1OCC 21155965 GSHMXNJQEIXELM-UHFFFAOYSA-N 494.588 6.370 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3cc(F)ccc3S2(=O)=O)c(C)c1 32984422 NAOAUOVSCGBKKW-UHFFFAOYSA-N 450.535 5.158 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)C(=O)N1CC 33759230 JQHPLQPFRQYHDA-RINAVELBSA-N 493.414 5.319 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 59105692 GSYQJIYVNDXZQX-OEAKJJBVSA-N 493.516 5.603 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)cc1 59193745 YQNQQMRZYNGXFC-UVHMKAGCSA-N 498.391 6.791 30 40 JKEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccc(Cl)cc1 59433746 DMCGLACIBXSBTQ-CCVNUDIWSA-N 464.953 5.485 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(OCCCCC)cc2)cc1 100044674 MXSQXHRTEKBXMU-UHFFFAOYSA-N 454.655 8.419 30 40 JKEB CCCCCCCCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N 100141737 UBSGUVUAKNPLKL-UHFFFAOYSA-N 488.653 7.292 30 40 JKEB CCCCCCCCC/C(=N\O)c1ccc(-c2ccc(/C(CCCCCCCCC)=N/O)cc2)cc1 101004928 KQIASPPTMQMBFC-FMWAKIAMSA-N 492.748 9.992 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102646780 DPXDUSTZJSXYIE-NGAXIMOQSA-N 467.565 5.237 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 102733333 GKOBKAUOSFDZRT-CJJGVWJISA-N 478.633 5.102 30 40 JKEB CCCCCCCCCCCCCCCCCSCc1ccc(Nc2ccccc2)cc1 104189502 JDJDFKCZYLQSRW-UHFFFAOYSA-N 453.780 10.535 30 40 JKEB CCOCCC/N=C1/SC[C@H](CC)N1C(=O)c1cc(-c2cccs2)nc2ccccc12 105816588 PBHXGFLCXBFITJ-QDVZYSMTSA-N 453.633 5.714 30 40 JKEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(N(C)C)cc1 107665361 ZTJGCMYGTDGEML-NDZAJKAJSA-N 461.569 5.419 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)nc1S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 215681179 BWMILYUROHLQDQ-QFIPXVFZSA-N 494.403 6.229 30 40 JKEB Cc1cc(NC(=O)[C@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)no1 215719250 CCSIEKATJQLQAV-TVYAFPLLSA-N 462.962 6.254 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3cccc(/N=C/c4cccnc4Cl)c3)c2C#N)C1 215721956 OIGMJCCITQZEQV-VMJBBSNPSA-N 481.046 6.274 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)SC1=Nc1ccccc1 260567852 MVULTCJVSIMOSB-ZHWKOZAQSA-N 473.686 7.419 30 40 JKEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Cl)Nc1ccccc1 408532177 SPZIINGHASTNCA-STZFKDTASA-N 463.946 5.249 30 40 JKEB Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 408594203 SVRWUJKXWZIUDK-STBIYBPSSA-N 482.565 6.576 30 40 JKEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 408695129 QFVUKPKDVCHZGF-UHFFFAOYSA-N 477.369 5.611 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(C(C)C)cc2)c1C 408798136 UXZIIJSOGRMZPA-AREMUKBSSA-N 466.581 5.959 30 40 JKEB CCCCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408882126 LIDWMQKUANQZKP-INYGITOASA-N 478.658 7.057 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 408910202 GFSDRFBCEDYAFY-FTIPTLOASA-N 460.353 5.680 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1ccc(C#N)cc1 408928355 AGURRGKARHIZPJ-PSRSWHCHSA-N 497.624 5.036 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408938227 HKLZXGMJHYURIM-JAIQZWGSSA-N 451.935 5.337 30 40 JKEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc2ccccc2c1 408965624 WLKYCYYZQQQRLB-AXBFJITISA-N 486.334 5.384 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(F)cc2F)o1 408975734 MDGPOHAEHZMKLZ-NDEPHWFRSA-N 455.504 7.688 30 40 JKEB C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1OCC 409016531 DDLRPHUFIVJOMA-PILJQMSFSA-N 487.359 5.090 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1OC 409078618 IPZGZNYLHNQTTK-YNMSSLRUSA-N 490.669 7.309 30 40 JKEB Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 409171391 AHQQVFQBJHDKAY-QRQIAZFYSA-N 489.600 6.869 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N1C(C)C 409214253 WJOGYIYTUVVZAO-VRPAEGBYSA-N 467.638 6.932 30 40 JKEB CCN1C(=O)/C(=C\c2cccc(OCc3ccc(F)cc3)c2)S/C1=N/c1ccc(OC)cc1 409236301 DJYQPZPFLSTDFS-AOFZEWBLSA-N 462.546 6.037 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2)c1 409283116 QLSDXLMSDSEIFI-UHFFFAOYSA-N 462.347 5.183 30 40 JKEB CCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409291625 YEJHXDATWCDEHF-FQEVSTJZSA-N 484.600 5.714 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 409357690 CSVFDSPUOFQDCT-UHFFFAOYSA-N 466.676 5.808 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc2cc(Br)ccc2o1 409360467 AAFWVVYWLDRXMV-UHFFFAOYSA-N 499.390 5.379 30 40 JKEB O=C1/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)Cc2ccccc21 409368336 YQHPFZSJRVSZEV-HYARGMPZSA-N 455.351 7.004 30 40 JKEB C[C@H](Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409404394 PPPFHGGKJONKQQ-AWEZNQCLSA-N 482.323 5.104 30 40 JKEB C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)OCCCO4)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524729773 JAGOZOHOYMUONR-JYGRLXERSA-O 483.588 5.066 30 40 JKEB biogenic CC(C)Oc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531134569 PBGUFSSFVBKYQA-ROTLSHHCSA-N 476.802 5.779 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1Cl 1409590 ODFPWFZEARFNDP-WTYVLRPYSA-N 456.973 6.569 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc(OC)c1O 2093058 LVYGNADDXRSGPQ-WTTGCPTKSA-N 460.555 5.835 30 40 JKEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 3234018 SQZNMIIWPLATGU-UHFFFAOYSA-N 481.518 7.048 30 40 JKEB N#Cc1ccc(C(=O)Nc2ccc(N(CCc3ccccc3)C(=O)c3ccc(C#N)cc3)cc2)cc1 3299040 OMBLSSPSIMBMGV-UHFFFAOYSA-N 470.532 5.572 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)c1ccccc1 3411143 SHCPHUVEHYXFGH-HXUWFJFHSA-N 455.583 6.074 30 40 JKEB O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2 4078065 BZQIHFFZGNWTKN-LMKMVOKYSA-N 469.799 7.626 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC(=O)c2ccccc2F)c1 8410211 DMHHNCHZSAGXSN-VWLOTQADSA-N 493.534 5.983 30 40 JKEB CC1=NN(/C(=N/c2ccc(C(C)(C)C)cc2)Nc2nnc(C)s2)[C@H](c2ccc(C)cc2)S1 8829008 UHJNABPQRDPAJY-NRFANRHFSA-N 464.664 6.633 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(CC)CC)cc3)C2)[C@@H]1c1ccccc1 8837316 JRFBRYRZBPZUKH-QNLPTKCRSA-N 493.651 6.843 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8899855 PEHLDOBYSJZBGH-NRFANRHFSA-N 460.486 5.227 30 40 JKEB CCCCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222973 NIWVEEJHMYAZMK-WGPBWIAQSA-N 481.600 5.058 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 9273057 DYKFSOVWJZHDGC-NRUKRWIHSA-N 494.635 7.176 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1 9434739 YMEXKMRVQVHCCH-QNLPTKCRSA-N 494.635 7.176 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1 9600862 IQBIMXCIKARYGP-MRXNPFEDSA-N 465.600 5.106 30 40 JKEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C)c3)CC(=O)N2Cc2ccc(Cl)cc2)cc1 9763489 FNMPUXVXGRANLA-PNJMJVHGSA-N 494.016 5.818 30 40 JKEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 12468379 OLBBLVRNJSQCFD-PUBOWXGGSA-N 476.307 5.602 30 40 JKEB CN1/C(=C\C(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)C(C)(C)c2ccccc21 12524599 RNULFFDJGGHUOI-JLPGSUDCSA-N 466.990 5.635 30 40 JKEB Cc1nc(N/N=C/c2c(C)nn(-c3cccc(Cl)c3)c2Cl)c2c3c(sc2n1)CCCC3 12639267 DADHMWIFSFDUEJ-OPEKNORGSA-N 471.417 6.125 30 40 JKEB O=C(Nc1ncc(Cc2cc(Cl)cc(Cl)c2)s1)C1CCN(/C=C/C(=O)C(F)(F)F)CC1 12799022 DLYJEHQTEWNIAE-ZZXKWVIFSA-N 492.350 5.336 30 40 JKEB O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1c(F)c(F)cc(F)c1F 12844392 AKFWSIXGYFZMIQ-UHFFFAOYSA-N 465.350 5.433 30 40 JKEB CCc1ccc(/N=C2/Sc3nc4c(C)c(C)ccc4cc3CN2CCN2CCOCC2)cc1 13562155 SNCXBUIELUTKLA-BYYHNAKLSA-N 460.647 5.342 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC 13568642 JJIQQWHXLJHAQO-CBZJRKILSA-N 456.542 5.692 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nc2ccccc2s1 14133475 IXVWVISOBSPAAO-UHFFFAOYSA-N 465.604 5.000 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2c(C)nn(-c3ccccc3)c2Cl)C2=C(CCCC2=O)N1 15931517 FYTDARVPSDDDGF-VWLOTQADSA-N 487.991 5.144 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 16449854 CYJOKAUGNBVQAT-VNTWQREPSA-N 467.344 6.158 30 40 JKEB COc1cc2ccc(/C(C)=N/N=C(\C)c3ccc4cc(OC)c(OC)cc4c3)cc2cc1OC 16951649 FAFCNLUBLDFQKJ-YAGSLNJISA-N 456.542 6.261 30 40 JKEB Oc1nc2cc(Cl)ccc2nc1/C(=N\Nc1ccccc1)[C@H](O)c1ccc(Cl)c(Cl)c1 17953148 PMLAZFNALDRGOH-LBGKPPMZSA-N 473.747 5.845 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(Cl)cc2)OCO4)cc1OC 18199979 QXUHITFRZLABJI-XGCWNURASA-N 489.955 6.044 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1OC 18275826 AAVSBUOOBGXKPG-WRHNGFHOSA-N 470.525 5.412 30 40 JKEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN(CC(C)C)CC(C)C)C2=O)cc(OC)c1OC 20646966 YGUBUMAEEUALAD-YVNNLAQVSA-N 469.578 5.148 30 40 JKEB COc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 21355798 SUONWHSEWHKNPZ-HHHXNRCGSA-N 467.569 6.544 30 40 JKEB C=CCN(Cc1cccs1)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1 24639020 IPVMFUCIGPGWBR-UHFFFAOYSA-N 464.971 5.170 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)cc1)c1cccc(Cl)c1 27519650 RIHZPHCHXLXOGU-OCSSWDANSA-N 475.375 7.293 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccc(F)cc3)c2c1 35164295 CDKXZBIZIUVKMA-MHZLTWQESA-N 484.527 5.066 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1OC 35164483 IEVUSUCUUURPHE-MHZLTWQESA-N 492.660 5.874 30 40 JKEB O=C1/C(=C\c2ccc(O)c(Br)c2)CCC/C1=C/c1ccc(O)c(Br)c1 38151355 YOLKEKNTCBWPSD-SFGFDRCGSA-N 464.153 5.843 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)c1O 59461269 ZNLFOLRPGQQAQY-OPEKNORGSA-N 475.422 7.360 30 40 JKEB N#Cc1c(NC(=O)CCN2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)sc2c1CCCCC2 62589961 GDAGOWCFOSXGAM-GOSISDBHSA-N 493.608 5.286 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(NC3CCCCC3)nc3c(C)cccn3c2=O)SC1=S 97946831 IQTDNWYEBHNDPL-FXBPSFAMSA-N 498.718 5.919 30 40 JKEB CCCCCCCCOc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 98009039 HAVKFUJAFZKXGH-XMMPIXPASA-N 458.624 5.218 30 40 JKEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N\c3ccc(F)cc3)NCc3ccccc3)C2=O)cc1 100081682 GKTJSEOEJFHZDA-DEOSSOPVSA-N 491.588 5.457 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N\c2ccc(Cl)cc2)S1 100142815 BUFNANQUHOCUTI-ZIVBAMNXSA-N 499.970 5.821 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc4ncccc34)N(C3CCCCC3)C2=O)Sc2ccccc21 100201027 RXKNWAGQQIERNO-NPGLLJSBSA-N 486.666 6.932 30 40 JKEB O=C(Oc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1)c1sc2cccc(Cl)c2c1Cl 100392145 PVTFMMDEXDGBLU-YCYNJWQJSA-N 468.383 5.033 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC)C(=O)O)C2=O)cc1OCC 101014695 OCUQJMZHAGSDOP-WXNAFCGMSA-N 493.691 6.279 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 102500843 TVPQEQVUNCXYMG-HOGKFDNTSA-N 474.969 6.193 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1Cl 102505606 AQQOUXKCHSCMDH-LFVOPCPISA-N 472.925 5.187 30 40 JKEB CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 102677821 YEWIJVOWTYFCGA-BVRKHOPBSA-N 468.641 7.977 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)nc1C 102803829 YEURDFVFWIWDNF-LFVOPCPISA-N 496.972 5.216 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3cccc(Cl)c3)sc2c1 102858255 UBDYHZYJZMDNLY-IAMBOQNYSA-N 492.959 6.332 30 40 JKEB CCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)Nc1cccc2cnccc12 104139783 RSXOEXIRPIZBHO-ZXYASIKESA-N 466.666 7.912 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223619676 UCIDNXSZWBZQTP-PNPRUXJBSA-N 498.092 6.703 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260562569 APSWNCKMGBMYBA-DMFTUMFTSA-N 461.675 7.120 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 408623771 STHBBWKLEATUNK-UHFFFAOYSA-N 470.978 5.123 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(C)C 408863646 UAYAPTAGMPSHKM-PHKQMYQOSA-N 492.685 7.303 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1C 408914750 WBGBGIWNZJQONP-MBSDTRKCSA-N 497.447 7.369 30 40 JKEB Clc1ccc(Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)cc1Cl 408931310 JUTNYFBPGZTCLM-MUFRIFMGSA-N 464.396 6.584 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)c2C)c(C)c1 408932889 FMRWXGJKOZRZJP-XKZIYDEJSA-N 479.989 5.734 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4ccc(F)cc4)ccc4ccccc34)S2)cc1 408960733 IHYVLDPTHAVVDF-WGOQTCKBSA-N 484.552 6.458 30 40 JKEB CC(C)Oc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2 409078569 IRXSNKRIENTCJP-YEPJEUQFSA-N 478.658 6.960 30 40 JKEB COc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@@H](C(C)(C)C)C2 409088150 DVCKSNKYTCEXSK-AEZDUTDLSA-N 485.049 6.835 30 40 JKEB Fc1cccc(COc2c(Cl)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Cl)c1 409102866 FLIUVQRHQDGMOV-HIUVJMHLSA-N 458.242 6.571 30 40 JKEB N#Cc1c(/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)sc2c1CCCC2 409113227 HDYQRZHBSJKODG-QYQHSDTDSA-N 476.399 5.929 30 40 JKEB CC(=O)c1sc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C#N)c1C 409115352 MAHXOLGXZIIULD-UHFFFAOYSA-N 476.505 5.337 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1CNc1ccc(Oc2ccccc2)cc1 409122008 YBPCSNSQPRYIDR-UHFFFAOYSA-N 489.207 7.181 30 40 JKEB CCCOc1ccc(Br)cc1/C=N\c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409199869 FHCDGFIOFVXOSJ-JAYSCUBMSA-N 459.453 7.073 30 40 JKEB CCOc1ccc(-c2ccc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 409276530 SGRGYVZJDNEJIP-UHFFFAOYSA-N 494.389 5.997 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/Sc4ccccc4C3=O)cc2)cc1[N+](=O)[O-] 409316001 WYCRPPHLBKXVNB-CIAFOILYSA-N 453.497 5.000 30 40 JKEB C#CCOc1ccc2ccccc2c1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409322183 JDTZTXQKPRIKLS-KRWDZBQOSA-N 488.385 5.720 30 40 JKEB N#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl 409337187 XCKAJFLJTDNTMU-UHFFFAOYSA-N 499.796 5.645 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc2cc(Cl)ccc2o1 409349558 QAPMEJRFQRJCHH-UHFFFAOYSA-N 469.910 5.170 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)CC)cc1 1531304508 FSVYOKIMDVITCB-JZCUADNKSA-N 456.384 5.561 30 40 JKEB COc1cccc([C@@H](CC(=O)Nc2sc3c(c2C#N)CCCC3)NC(=O)c2ccccc2)c1 877585 SSNUMSDDCIAVPP-JOCHJYFZSA-N 459.571 5.007 30 40 JKEB C=CCn1c(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCCCCC)c2nc3ccccc3nc21 2279964 YQDFEDAWGSUXKB-UHFFFAOYSA-N 476.964 6.023 30 40 JKEB CCCCCCCCCCOc1ccc(/C=N/n2c(C)nc3c([nH]c4ccc(C)cc43)c2=O)cc1 2284237 JTUWWQJMMUJART-TWKHWXDSSA-N 472.633 6.896 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 2772008 NCKROOSKKDDKQJ-DCFHFQCYSA-N 475.585 5.327 30 40 JKEB Cc1cc(/C=N/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c(C)n1-c1ccc(Cl)cc1 3258656 WIAGJCHPHASHGX-CMNXJCJSSA-N 463.412 7.261 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1csc(Nc2ccc(C)cc2)n1 3366956 GUZDIDVHIYDUEO-UHFFFAOYSA-N 479.631 5.853 30 40 JKEB C[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1cccc([N+](=O)[O-])c1 6177424 XAPSEPJQXRKDRM-GOSISDBHSA-N 480.549 6.315 30 40 JKEB C=CCSc1nnc(Cn2c(-c3cccs3)nc(-c3ccccc3)c2-c2ccccc2)n1C 8426427 RZRWURKDEJBNTD-UHFFFAOYSA-N 469.639 6.401 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 8817266 GYICGKXSDLFWAN-XMMPIXPASA-N 456.542 5.166 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C)cc3)sc2c1 8894370 SIYJUPRMLSOBBH-HSZRJFAPSA-N 472.541 6.089 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1N2 9264288 FVWZJMXQJRIBLI-KCWXNJEJSA-N 475.548 6.886 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1 9359720 LAAMQNKDGVMOOY-FQEVSTJZSA-N 489.578 5.515 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(Cl)c(Cl)c1 12346974 TYOAXUGILMXMMY-LJQANCHMSA-N 454.357 5.673 30 40 JKEB Cc1ccc(C(=O)Nc2cccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4nc(C(F)(F)F)nn43)c2)cc1 12529300 NTOPAHJZTGBHHW-OAQYLSRUSA-N 495.505 5.516 30 40 JKEB O=C(/C=C/c1cc(Br)cc2c1OCOC2)c1ccccc1OCc1ccccc1 13814738 CUHSIDZBMQFWDJ-ZHACJKMWSA-N 451.316 5.791 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1ccncc1 14069300 RFGDATDLWUCKBA-HSZRJFAPSA-N 455.587 5.615 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Cl)c1Cl)Nc1ccc3ncccc3c12 15304927 PHSZLRAMRLIBSO-YMGMXPECSA-N 471.387 7.609 30 40 JKEB C=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)C1 16923582 WMDCGNLQYPRTBP-CMODHYQLSA-N 454.607 5.369 30 40 JKEB CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CCN(Cc3ccccc3)Cc3ccccc3)CC[C@@H]21 20111566 FICLHMZQURYKDA-JGICCPCNSA-N 465.637 6.790 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O 20650842 CRCBCJHQJNLBSR-RRAHZORUSA-N 455.598 7.078 30 40 JKEB CCCCCC(/C=N\N1CCN(/N=C/C(=C/c2ccccc2)CCCCC)CC1)=C/c1ccccc1 31670185 XAYOXNNBVNBIKC-OVCRJJJKSA-N 484.732 7.903 30 40 JKEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 36638623 ZBCMEGSKSKZLFJ-KQHJNDJNSA-N 493.050 5.088 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 38943867 UEBDDJDCLTYODS-VAPIBPPKSA-N 486.737 6.150 30 40 JKEB biogenic CCN(Cc1ccccc1)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(=S)[nH]c(O)c32)cc1 44973835 QQEMCQOTIDCHCM-OAQYLSRUSA-N 458.587 5.436 30 40 JKEB COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1OCc1ccc(Cl)cc1Cl 59462527 CIFUAPKILUSATJ-BRJLIKDPSA-N 458.370 6.637 30 40 JKEB CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 97950458 DSYJVVFIHVOASW-IGYGKHONSA-N 484.640 7.677 30 40 JKEB O=C(/C=C/Nc1cccc(Br)c1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 100394091 NZMFEILLQKAZDL-ZHACJKMWSA-N 477.185 7.143 30 40 JKEB CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC)cc2)cc1 100476773 YTCLGNVREPOYRK-UHFFFAOYSA-N 496.732 9.555 30 40 JKEB biogenic CCOc1ccc(N2C(=O)/C(=C\Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3C2=O)cc1 102388838 DCASYIRULYGMLN-GIKSKMNSSA-N 483.593 5.783 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102538320 KZMWEZJKEPBDPO-SBXHHDGASA-N 492.959 5.154 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102804513 QCLCYJNMPUBIAL-NPJIAGGLSA-N 456.542 5.226 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 102882733 GTVWVEHALWCIHG-AYWGPLOBSA-N 486.549 5.330 30 40 JKEB COc1ccc(C)cc1/N=C1\S/C(=C/c2ccc(SC)cc2)C(=O)N1CCCSC 102923069 NEBCGISIHPYFKH-NVZLDUMVSA-N 458.674 6.083 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)S2)cc1C 108175610 AXROJSXPRRVZGZ-MYYYXRDXSA-N 485.609 5.829 30 40 JKEB CN1CCN(c2ccc(/C=N\c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 138749425 GMFHDZYMMIRXDX-GEGDGZKASA-N 465.623 5.181 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O 257799624 ZTKZZRIVAYGFSF-FQWQEERLSA-N 468.678 6.931 30 40 JKEB endogenous,in-man COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc1OCc1ccccc1 408748682 GJVPYKBAUVEAPJ-LPYMAVHISA-N 450.947 5.819 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)cc1 408759157 YXJDQXXCKRYKJN-HYARGMPZSA-N 480.431 6.311 30 40 JKEB C=CCOc1ccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1Br 408802470 YHLKQDFGKMXRRD-UHFFFAOYSA-N 464.792 5.739 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1 408845468 FPMUUAQTFYSQNB-NHDPSOOVSA-N 499.375 6.162 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C)cc1 408909381 CQYZERUXCXQELW-RLRMVDLFSA-N 485.436 7.966 30 40 JKEB Cc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(C)c1 408975546 MSPKFAKEKQWJJN-XORFNKKDSA-N 482.583 6.257 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409066361 AIUMIZNTAJJIRB-VCHYOVAHSA-N 484.788 6.457 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 409080055 KXGZEVRBHALWJE-ZDLGFXPLSA-N 469.280 5.825 30 40 JKEB CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c2c(OCC)cccc12 409147311 VSBOVWWQOBRZQB-STZFKDTASA-N 480.973 5.691 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc(Oc4nc(Cl)ncc4F)c3)c2C#N)C1 409201553 MJXQDRJKLVMGNF-SMAZRQGKSA-N 468.985 6.896 30 40 JKEB CCOc1c(I)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OC 409208115 AYXPHXMQPDMZDN-BUVRLJJBSA-N 473.310 6.241 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1cccc(F)c1 409239565 ZBFTWDDMGLYECT-YDZHTSKRSA-N 482.964 6.267 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)S/C1=N/c1ccc(F)cc1 409245225 PHIJSCLYXFBDND-XNMVVWAFSA-N 477.561 5.644 30 40 JKEB C=CCn1c(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409274118 BNCUGILPIZJBRN-UHFFFAOYSA-N 477.406 5.788 30 40 JKEB COC(=O)c1ccc(-c2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 409283404 RAZNBQIMDUIQJS-UHFFFAOYSA-N 494.345 5.211 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1 409330399 ABQGTNNNABDAQR-UHFFFAOYSA-N 461.319 5.125 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC[C@@]12C)C(=O)O 514287793 ANMSZKXWXLXXHA-FVYBBHDZSA-N 450.663 7.304 30 40 JKEB biogenic,in-vitro CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 648580 QCZJTGCLIZURTA-OVBXVEMXSA-N 493.575 5.546 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 676382 YALLDQDMTNFOMG-HSZRJFAPSA-N 495.963 5.500 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(C)o3)c2c1=O 719595 UWWHZMWKIGCLMB-UHFFFAOYSA-N 455.536 5.082 30 40 JKEB O=C(c1cc(Cl)ccc1OCc1ccccc1)[C@H]1O[C@@H]1c1cc(Cl)cc2c1OCOC2 940990 QIUOJRWXDKYYSX-DNQXCXABSA-N 457.309 5.762 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(N(C)C)cc2)cc1OC 1066847 KUJHWQFATXJSRV-ACSYHNTCSA-N 469.585 5.749 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 1085011 LFCDQSAPLMJYJM-OAQYLSRUSA-N 491.968 5.282 30 40 JKEB CCOC(=O)c1ccc(Nc2sc(C(=O)c3ccc(-c4ccccc4)cc3)c(N)c2C#N)cc1 1735460 LKDZHYRMDKOYID-UHFFFAOYSA-N 467.550 6.020 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OCc1c(Cl)cccc1Cl 1806598 QNBQDPIYCQFTGK-KTZMUZOWSA-N 477.295 5.362 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1814043 SUFKUROMNGTZPW-UHFFFAOYSA-N 485.653 5.894 30 40 JKEB Cc1ccccc1[C@@H]1C(/C=N/CCc2c[nH]c3ccccc23)=C(c2ccccc2)Oc2ccccc21 2299523 AAPNGUKUNQHYMO-UDRUIPQISA-N 468.600 7.725 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc23)cc1 2372319 RZIPFNPQGCXLPZ-KBVAKVRCSA-N 476.584 5.907 30 40 JKEB Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C 3412661 GIFIZUQPCYWXLZ-UHFFFAOYSA-N 464.525 5.132 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccc(C)cc3)n2)cc1 6090127 VIENTHKBMRQKFK-NRFANRHFSA-N 493.632 7.114 30 40 JKEB CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1cc(Cl)ccc1OC 8385119 CHZALJYYBBNSSZ-IIPXAIGGSA-N 466.390 5.291 30 40 JKEB O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N1c1ccccc1 8834231 NUBJARPCYIHOOB-KSHDEOPHSA-N 487.400 5.015 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 9007637 AVGVWSMIWKUOLL-QTEAAIINSA-N 451.498 5.125 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9124321 LYBAJULDZWAHPR-QRNXVTGESA-N 485.536 5.285 30 40 JKEB CC1C/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1 9165947 WFIBNRVZDAOLSA-LPFJTETCSA-N 456.488 7.951 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9354095 SKNLQBZSCNXVPH-WXTAPIANSA-N 453.538 5.351 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 9360508 YSDQWNAQTOVVDJ-IQMFZBJNSA-N 483.549 5.106 30 40 JKEB O=C(/C(=C(\S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1ccc(-c2ccccc2)cc1 9403909 OFZOAWQPPFCRHQ-UHFFFAOYSA-O 475.540 6.293 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9994169 CTHZKINMUQLZBH-AREMUKBSSA-N 484.552 5.132 30 40 JKEB C[C@H]1CCCC[C@@H]1NC(=O)CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12619515 XTFJRMNABBQOSG-FIVNACNWSA-N 486.612 5.890 30 40 JKEB C[C@@H](/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1)c1ccccc1 13131546 GPRSXRYARZDKGA-QLJPJBMISA-N 456.782 5.324 30 40 JKEB CC(C)Cc1nc(N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 13609660 GSBIQRWGQVFCKD-UHFFFAOYSA-N 493.655 5.127 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1 14133329 LMKIGVGPJWBTDZ-QVIHXGFCSA-N 498.612 6.498 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3ccccc3N2C(=O)COc2ccccc2)cc1 16973616 RJAPEJAXVQGLQK-SONOPUAISA-N 468.553 5.527 30 40 JKEB CC1=C/C(=N\N=C2C=CC(C)(C(Cl)(Cl)Cl)C=C2)C=C[C@]1(C)C(Cl)(Cl)Cl 17060736 YPRVSWSSMZWLTJ-VURVHVENSA-N 461.047 7.179 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl 18179660 BYBNUCJSRXDEHK-SANMLTNESA-N 485.455 7.717 30 40 JKEB CCCCCCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@@H](O)c1ccccc1 51943753 OFBANDBMHLEMFA-YTMVLYRLSA-N 474.730 6.018 30 40 JKEB in-vitro C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(Br)c1OCC 59136369 HYFKYMTZGNFOID-RVDMUPIBSA-N 489.366 5.387 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4ccc(OC(=O)c5ccccc5Cl)cc4)ccc3o2)cc1 100501541 HQEFLPNOXUYVCT-OCSSWDANSA-N 466.924 7.426 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1O 102053900 AUEUYXJYJXJASU-UHFFFAOYSA-N 469.066 7.945 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102735129 GIJWIBFUUBMVLW-NGAXIMOQSA-N 467.565 5.755 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102877637 DGGLKTPINJVCLY-XCSSDTEYSA-N 469.537 5.031 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102889584 VUBCBNRCYZPXRB-ONQGDUAMSA-N 483.564 5.246 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccccc3)cc2)oc(-c2ccccc2)c1-c1ccccc1 111916110 WJKOIZRDLDHJJP-QNKGDIEWSA-N 454.529 7.815 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1 408589184 DEJZEUDMDHFAMI-FJEPWZHXSA-N 461.348 7.148 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408634418 QYFUYTZPTCJDRS-XKZIYDEJSA-N 489.940 6.058 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408774740 MZOVSMHELKJKFC-QRVIBDJDSA-N 498.479 7.590 30 40 JKEB O=C1NC(=Nc2ccc(C(=O)O)cc2)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 408814609 PUNDVVHHIBMBTR-MTJSOVHGSA-N 499.375 6.162 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)c2C)cc1 408861567 SPKCNKAEAWANRT-UUYOSTAYSA-N 451.979 5.956 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)c([N+](=O)[O-])cc1OC 408909122 CGNSLZRBNARPIM-WRIATZMJSA-N 481.574 5.857 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCc1ccccc1 408915625 ZBAQLCGGEIEKBU-GIEPNVOJSA-N 472.610 6.595 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3cccc4ccccc34)c2C)C1=O 408999193 SZJQQKZOYLFDQT-ITYLOYPMSA-N 494.616 6.791 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c2C#N)C1 409199530 DJNSJTGJXDJTHU-XGSJIYHZSA-N 476.554 6.178 30 40 JKEB CCc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1 409201983 POQDGZQUTOUXDP-YDZHTSKRSA-N 470.279 6.371 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409202863 UBFWSOQSZPXGFI-ZMOGYAJESA-N 450.343 5.829 30 40 JKEB COc1ccc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 409203161 UULLKTWHYQGGSR-BRJLIKDPSA-N 465.174 7.094 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(OCC)c1OCC 409246806 DTFIXLXXVIGHRG-TVBXNAKKSA-N 466.603 5.845 30 40 JKEB CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409277604 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1531384371 GTAWCDJEYYECKD-OCSSWDANSA-N 494.482 5.572 30 40 JKEB C#CCOc1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 1531384436 HCOSAIUZGQVYDC-AJBULDERSA-N 472.548 5.365 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037875302 OCRRJBNWOYKZFY-RANWGYSASA-N 481.391 7.202 30 40 JKEB C[C@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1)c1ccccc1 2196514 XZPOCNBVUOKVHZ-NVQXNPDNSA-N 489.623 5.573 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1OC 2198639 GBWWWAHBAJWLJU-HSZRJFAPSA-N 496.567 5.284 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1Cl 2342029 ZTUQFOZMBZZIAH-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)sc2c1CCC2 3407347 BXFSIQANLDUSAA-UHFFFAOYSA-N 484.050 5.866 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc4ccccc4c3)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089344 VRVWSVKMKYAXKL-GROPNIIDSA-N 493.657 7.057 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)Nc3cccc(F)c3)n2)cc1 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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@](C)(C(=O)O)C[C@@H]4[C@]3(C)CC[C@@]21C 13384402 KQJSQWZMSAGSHN-UQLKOQFCSA-N 450.619 6.698 30 40 JKEB in-vitro O=C1/C(=C/c2cccc(F)c2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 13777094 UBHHZWXGLMZXFY-ONUIUJJFSA-N 451.453 6.779 30 40 JKEB COC(=O)c1ccc(COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)c3ccc(Cl)cc3)cc2)cc1 15911963 DJALMUQCKHLOTG-DEOSSOPVSA-N 490.943 5.216 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)S2)c(C)c1 16284704 MDNBGVRBZQVVPI-MFKUBSTISA-N 485.609 5.829 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(C(=O)O)cc2C)c1O 16688128 YPKVRZZIFQFNIP-DNTJNYDQSA-N 457.118 5.073 30 40 JKEB CCSc1nc2ccc(/N=C\c3ccc(NS(=O)(=O)c4ccccc4)cc3O)cc2s1 17125662 OSGZJZDYUJJJIG-UCQKPKSFSA-N 469.613 5.665 30 40 JKEB C(=N/c1ccc(-c2csc(-c3ccccc3)n2)cc1)\c1ccc(N2CCC3(CCCCC3)CC2)cc1 17747268 SNSQRHHXFCRYIN-GZZLJNBRSA-N 491.704 8.778 30 40 JKEB Cc1cccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)c1 18144551 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O=[N+]([O-])c1ccc(-c2sc(/N=C/c3cccc([N+](=O)[O-])c3)nc2-c2ccc(Cl)cc2)cc1 59463728 JTDBLZSWAQFYEQ-ZMOGYAJESA-N 464.890 6.698 30 40 JKEB CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc(Br)c1OCC 59474909 REJVDSPWMSQRLK-UVHMKAGCSA-N 493.357 5.128 30 40 JKEB COCOc1ccc(C#Cc2c(F)c(F)c(C#Cc3ccc(OCOC)cc3)c(F)c2F)cc1 96308487 GDPSHJAACPYOCZ-UHFFFAOYSA-N 470.418 5.008 30 40 JKEB CCOc1ccc(/N=C2/S[C@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2Cc2ccco2)cc1 96400518 VMFPHKCYPXVXJY-PLFNIDSXSA-N 477.586 5.456 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)NCCOc2cccc3ccccc23)cc1 100035188 CCRRLWPHZUFUPV-UHFFFAOYSA-N 462.634 7.560 30 40 JKEB CCCCCCCCc1ccc(C(=O)/C=C/C(=O)c2ccc(CCCCCCCC)cc2)cc1 100071630 KMHJABFIFQQYCE-OCEACIFDSA-N 460.702 9.114 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100201501 SCZIZPXUASPZIE-GZCDXWOBSA-N 471.651 6.602 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(Br)o3)S/C2=N/c2ccccc2)cc1 100236731 PXLLBMFMMUTPIP-ZOVWXIRQSA-N 469.360 5.855 30 40 JKEB Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)c(C)c1 100822209 TXONOBKPUWFOJI-QYQHSDTDSA-N 495.398 5.436 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S 101006484 WUGSUINBEWPPCX-CYVLTUHYSA-N 472.680 5.324 30 40 JKEB C/N=c1/scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1I 103371903 WCMNCLOBHDVWST-VFXHURPISA-N 488.181 5.541 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C(=O)N=C2S1 103605637 SVMXTTJPJWUICH-OQYABBNDSA-N 495.561 5.843 30 40 JKEB Cc1ccccc1-n1c(-c2ccccc2)cs/c1=N/N=C1/CSC(=O)N1Cc1ccccc1 104234430 HWYOVDSRJRHRDX-MPCRXZSDSA-N 470.623 6.097 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F 169795148 RNKVAFQQRUCHJL-UHFFFAOYSA-N 464.281 8.163 30 40 JKEB O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 196966011 UUPVJTPDMCMFFR-UHFFFAOYSA-N 490.134 5.482 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(N)c2c1-c1ccc(Cl)cc1 215709941 JSQFUJYGYPJPRN-UHFFFAOYSA-N 488.882 5.319 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)S/C1=N/c1ccccc1 223511340 VKRHEQIAXLANDV-WUGSENQOSA-N 459.659 7.029 30 40 JKEB CCc1nc(C)cc(NCC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@@]23C)c1O 253504078 QMKTXPISAYWCEZ-AFAOPMEWSA-N 464.650 5.787 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3SC)c2-c2ccccc2)cc1 408741607 KHGJXGXZBDPPRN-GZZLJNBRSA-N 488.656 8.683 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1Br 408755600 RACSONKADPWRQZ-PDGQHHTCSA-N 475.795 5.569 30 40 JKEB Cc1nc(N)c(C#N)c(-c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)c1-c1ccccc1 408820555 YOFRGJFWDJGWMH-UHFFFAOYSA-N 475.979 7.564 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408873194 OGSRPLVTEADVMQ-ZDLUOSOKSA-N 456.611 7.031 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 408878401 AKSPLDNUIMDASJ-YVLHZVERSA-N 497.197 6.004 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2Br)cc1 408910091 JCFUSINBSPXLKR-CFRMEGHHSA-N 483.322 5.129 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc([N+](=O)[O-])c1O 408911463 ZLFLKROJSFLSBD-RXSVPLANSA-N 475.526 5.674 30 40 JKEB Clc1ccc(COc2c(Cl)cc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)cc1 408931055 GOKWMBWQZNKWHE-RWPZCVJISA-N 475.803 6.813 30 40 JKEB Cc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1 408943851 SKHMCEQETLFVPL-SZHQRFBXSA-N 484.643 8.460 30 40 JKEB CCOC(=O)Cn1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408977928 ZPPRJPKKBXUVPE-SSEXGKCCSA-N 478.592 6.667 30 40 JKEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409084741 XWRIBWRTBQCSQT-FYJGNVAPSA-N 470.978 5.153 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409111729 BVOLQBQGFHAMGR-CIAFOILYSA-N 490.408 6.532 30 40 JKEB COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409139372 DARSHHRFLAQMHP-YPXUMCKCSA-N 463.748 7.067 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409201873 OUMIEHIDNIYIQY-AFUMVMLFSA-N 485.334 6.094 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(N3CCCCC3)cc2OC)S/C1=N/c1ccc(OC)cc1 409243183 ZQHVTYHBQPHRBJ-XZKXACHFSA-N 451.592 5.318 30 40 JKEB Cc1ccc(-c2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)cc1Cl 409293245 HIUWVCVTKMZGCT-UHFFFAOYSA-N 479.923 6.914 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 409351044 VPPRUNYGCUUDSK-UHFFFAOYSA-N 474.731 5.524 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1Oc1ccc([N+](=O)[O-])cn1 1531385576 VUAXARUEOLSFPU-LQKURTRISA-N 463.453 5.041 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc2ccccc12 781353 ZWVDLLBKIRMJAZ-WTYVLRPYSA-N 483.564 5.392 30 40 JKEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 997028 XGHXJVSZVNOQHG-QFIPXVFZSA-N 458.480 5.791 30 40 JKEB Cc1cccc2oc(-c3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3O)nc12 1435240 NDWLQFZJYLNAFE-YSURURNPSA-N 451.276 5.751 30 40 JKEB CCCCCCCCCCOC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2062980 PEZGZGHOQHBHKX-SALAOISXSA-N 473.613 5.563 30 40 JKEB O=C(C[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2)c1ccc(Br)cc1 2336606 ACAPVJTWPOZMOW-UHFFFAOYSA-N 473.434 6.374 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(Cl)cc1 2447673 KKWBOGBZSGLFBW-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB O=C(Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(Cl)cc1Cl)c1ccc(Cl)cc1 3150469 UZMYOCVXJBEXSR-YSURURNPSA-N 464.692 6.264 30 40 JKEB O=C(Oc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1)c1sc2cc(Cl)ccc2c1Cl 6039140 ADCWSKJGRPWGBH-WUJFOHIQSA-N 468.383 5.033 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 8738079 MCDLRTHJINZZBH-RUZDIDTESA-N 464.606 5.012 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(OC)cc3)sc2c1 8744151 POIKRWZSGFGAGL-QHCPKHFHSA-N 470.550 5.650 30 40 JKEB Clc1ccccc1CN/N=C/c1cn(Cc2ccc(Br)cc2)c2ccccc12 8811998 LTNJTJYWPZXANC-MZJWZYIUSA-N 452.783 6.229 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9233953 ZDLXRFSJYQGYBC-HXUWFJFHSA-N 462.552 5.458 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@]2(Nc1nc2ccccc2s1)C(F)(F)F 12402215 FLCFHMRTDIETEE-QHCPKHFHSA-N 489.494 5.838 30 40 JKEB O=c1oc2ccc3ccccc3c2cc1-c1cnc(N/N=C/c2ccc(Br)cc2)s1 12577114 NMLGXHQLWKTITM-RPPGKUMJSA-N 476.355 6.278 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1N2 12652360 QBNYWBCBRIYEDY-WRONEBCDSA-N 480.589 6.484 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3cccc(Br)c3)C3=C(CCCC3=O)N1CC2 12889627 BVEYXRKGNJUESL-IBGZPJMESA-N 466.375 5.470 30 40 JKEB biogenic CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1C 12903298 KZYNHTUZZQJUFM-LLVKDONJSA-N 471.888 5.230 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)c1C 13145328 NZALVBZFBWXNPL-UHFFFAOYSA-N 457.599 5.582 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(C2CCCCC2)cc1 13286333 VNGRJDAWJORCHJ-GZCDXWOBSA-N 477.699 7.509 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC 13568659 RVFWRDNCDSWGBC-XDBZFTIUSA-N 456.542 5.692 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1C(C)C 14134217 MUYYIHZAJICEQB-UHFFFAOYSA-N 478.662 6.329 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1ccccc1)[C@@H]2c1ccco1 14606314 QAAUAWCWHRXWAP-MUUNZHRXSA-N 469.585 5.255 30 40 JKEB Cc1ccc(C2C3=C(C[C@H](c4ccccc4)CC3=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 22567229 WJXAOKQPTSCGIP-DQEYMECFSA-N 459.589 6.483 30 40 JKEB C=C[C@@H]1C[N+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12 35189269 SITSZSBBGPBOAT-LELLEWRSSA-N 453.528 5.898 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1cccc(C(=O)O)c1 35656430 ROJZWBZLCLAIPP-BYVRFLJOSA-N 487.364 6.576 30 40 JKEB C[C@@H](c1ccc(C#N)cc1)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1 35921351 GTOMRUVXHAYDFH-QYBDOPJKSA-N 461.396 6.361 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)cc1OCc1ccc(Cl)cc1 59418045 VDHOYEOKLRSTHC-LPYMAVHISA-N 485.392 6.473 30 40 JKEB CCCCCCCCCCCCCCCCCCn1c(C)nc(=O)c(-c2ccccc2)c1C 97951462 GQVGAGNQFMWZGD-UHFFFAOYSA-N 452.727 8.789 30 40 JKEB CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1 102539127 AIXOHVGPXAYSGE-VCTRFXNDSA-N 489.656 7.057 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@]12C#N 102683555 BJZOVPLVGKMJJW-NHTMILBNSA-N 467.708 5.736 30 40 JKEB aggregator CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 102861424 DELVOILYONTXAL-NXLSWJSLSA-N 485.024 5.236 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N\c4cc(Cl)ccc4C)NC3=O)cc21 223485081 DETVBOBMECPZDI-FMCGGJTJSA-N 466.050 6.950 30 40 JKEB O=C1/C(=C\c2cccc3ccccc23)C[C@H](c2ccccc2)C/C1=C\c1cccc2ccccc12 245264945 DZCFTXNCMBTUKK-HTNHSZILSA-N 450.581 8.607 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(CC)C(C)(C)C=C3C)SC1=Nc1ccccc1 260565227 HINUNNVEIRGZDD-YMTQWUKOSA-N 459.659 7.031 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C)cc1C 408597088 VQZVMYLFTFCERL-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB COc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OCc1cccc2ccccc12 408618096 BWSWOLYIPZVOAC-CCEZHUSRSA-N 473.366 7.086 30 40 JKEB COC(=O)c1ccc(C)c(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)c1 408770964 CWCUSMRENJEPMA-ZMOGYAJESA-N 472.326 5.544 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(C)cc2C)c1C 408788996 NSYMXGXIDLYCAR-RUZDIDTESA-N 452.554 5.452 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C\c2cccc(OCc3ccccc3F)c2)sc2c1CCCC2 408795503 CHKCEQDLLNGPKI-MNBJERMJSA-N 490.644 7.158 30 40 JKEB C#CCOc1ccc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2 408820133 VMNIIOUQCXNHSQ-AREMUKBSSA-N 458.355 6.288 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1ccc(C)cc1 408911542 JZBIBSZYWLDWTP-SYEORIRKSA-N 456.611 6.977 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(Br)cc1O 408917093 MJCDCSZNUNGKSL-XHOZKXSISA-N 499.386 5.951 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(Cl)ccc4Cl)c3C)S2)cc1 408960453 FVYCOIHOKHDTBC-SRZZPIQSSA-N 472.397 6.301 30 40 JKEB O=C1/C(=C/c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)Sc2ccccc21 408993277 VJRJKNFCVISNPD-MOSHPQCFSA-N 459.512 5.051 30 40 JKEB Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)cc1Cl 409035137 IVUWHMDCDIPWIE-VJSJDFBDSA-N 492.962 6.135 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Br)cc1 409121850 YGIQNIWGZAXPFW-BHGWPJFGSA-N 491.729 5.439 30 40 JKEB Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1 409130211 ISQPRMMOXZFZBW-UHFFFAOYSA-N 496.748 5.222 30 40 JKEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 409172221 DGMLCTSUFKHWGV-YQPQRSJBSA-N 477.608 6.151 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(Cl)cc2)nnc1-c1ccccc1 409187638 AGEKRMHGOYJVDC-MFKUBSTISA-N 463.950 6.428 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)S/C1=N/c1ccc(F)cc1 409229015 ILHRQSHKBYUJRT-KBCCKEIDSA-N 469.585 6.761 30 40 JKEB CCOc1cc(Br)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c1O 409243410 YLQMCYBUQDKPPX-MDRWVBAWSA-N 465.344 5.316 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409292322 GELSDAXWJHNCAF-UHFFFAOYSA-N 450.281 5.704 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(CC)CC)cc2)cc1C(C)C 409300299 VXDWSCSCOWAPLX-UHFFFAOYSA-N 496.655 6.622 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409341679 FIPRMUOMMNEOKT-DPNNOFEESA-N 476.963 8.766 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409359537 KAPNNRHNWOZMHM-UHFFFAOYSA-N 477.030 5.729 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 409359557 KFJVUCFKJJSJBH-UHFFFAOYSA-N 473.067 5.899 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 409401924 FSSXPVOWQZFAIF-UHFFFAOYSA-N 472.523 6.088 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1C(F)(F)F 1531304781 ZXJBKCBUIXAZFN-JBBSTVMTSA-N 452.274 5.574 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C)c2ccccc12 1531347528 KAGFCKOXHBTBHE-AFUMVMLFSA-N 451.368 5.184 30 40 JKEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)(C)C 1531382942 SVOFQIRRWROEDG-NDZAJKAJSA-N 467.569 5.860 30 40 JKEB CC(=O)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531385636 WYQWNFXDHJUTNH-LGJNPRDNSA-N 496.748 5.287 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(OC)ccc1OCC(=O)O 2037875637 YLQGNDQTTUQFPQ-QADMTWKBSA-N 458.982 6.418 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccs2)cc1OC 870738 KYNSYPWNZAXRMM-WXTAPIANSA-N 481.614 5.326 30 40 JKEB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 902850 ZRHPPXWSGZHEOA-OAHLLOKOSA-N 495.674 5.283 30 40 JKEB C/N=C1\S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C(=O)N1C 979266 FNTLPDCAKQZFHP-FLSMQFACSA-N 466.006 5.858 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 1467603 WQCIIKUVQCPCMT-HSZRJFAPSA-N 462.933 5.221 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 1881422 HNCZKNYWNCJIOO-YCPBAFNGSA-N 496.575 7.674 30 40 JKEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl 2078401 MVTUMIYWTBZNBZ-DHRITJCHSA-N 479.385 5.202 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)N1c1ccccc1C 2082942 OBQZHKUPTBELRO-WTTGCPTKSA-N 458.539 5.575 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)ccc3o2)cc1C 3113652 OYMREPIUSVXJDU-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)N(CCC#N)c2ccccc2)cc1 3355734 YCZOCFXXDVMGJE-UHFFFAOYSA-N 473.627 5.267 30 40 JKEB O=C(C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 3669035 GNPJUSKPCVBHKR-MHZLTWQESA-N 475.504 5.932 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)cc1Cl 4105632 AVRTVZKCFWRMQT-RMEKRLHFSA-N 482.005 6.966 30 40 JKEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c1 6473836 DDSFWWZEZGRNFR-WPWMEQJKSA-N 492.499 5.973 30 40 JKEB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2/N=C/c1cc(Br)ccc1O 8789144 HRXCHYCHNSDAKH-STKMCZRVSA-N 458.484 7.375 30 40 JKEB biogenic COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)cc1 9264153 HZIKIONOPQEBRF-AREMUKBSSA-N 473.960 6.561 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(Cl)cc4)c3C)C2=O)c2cc(OC)ccc21 9422577 VRFDOZLYDFPWSP-DHRITJCHSA-N 487.939 6.467 30 40 JKEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 9436820 JAOSPBYMHORTMR-XMMPIXPASA-N 460.505 5.034 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 9994369 CQDSKJOGCLVRII-MHZLTWQESA-N 484.596 6.081 30 40 JKEB CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1OC 12194672 MRNQPVFXKIPOEN-BYEYKRMRSA-N 467.635 5.381 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 12578622 IIUPLYFBYCEGOA-UXHLAJHPSA-N 476.458 7.529 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)sc2c1CCC2 12728852 LHKLEFBOBMRAQX-UHFFFAOYSA-N 473.004 5.757 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C)cc1C 13303839 MLQMYLNNZQRAJS-QDJRPKQISA-N 453.633 6.086 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3ccc(C(C)(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 13591089 XLRCXNYMFFLEMA-HSZRJFAPSA-N 471.641 6.641 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1 14008745 KZLJNHDRFKEJMT-AFUMVMLFSA-N 464.550 5.461 30 40 JKEB CCN(CC)c1ccc(/N=C2\C=C(C(=O)Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)c(C)c1 17424522 GJUYBWAJUGMBIT-GKPLWNPISA-N 481.552 5.422 30 40 JKEB C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3ccc(C)c(Cl)c3)CC2)C1=O 19911713 DAPWUHZACVUKIO-HZHRSRAPSA-N 484.021 5.029 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(CC)cc1 19923310 BVBUPZYILONMHG-MUUNZHRXSA-N 490.688 6.428 30 40 JKEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1ccccc1F 33959807 WBPNYAMQVIOIDW-VFLNYLIXSA-N 482.943 5.624 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc23)SC1=S 58822190 NBOSKFNFPSREPV-HYARGMPZSA-N 496.451 6.569 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)S1 59224162 OTZWNSXGXZGSLY-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3c(Cl)cccc3Cl)nc2-c2ccc(Cl)cc2)cc1 59425595 DWPLMPMISICWAT-RPPGKUMJSA-N 488.783 8.096 30 40 JKEB FC(F)(F)c1cc(C(F)(F)C(F)(F)c2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl 100036542 GMAYEXCRHRVTTN-UHFFFAOYSA-N 459.110 7.915 30 40 JKEB COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(/C=N/C2CC2)=C3Sc2ccc(C)cc2)cc1 100346462 WFXOFFTUHUWEKN-QNKGDIEWSA-N 490.672 8.144 30 40 JKEB Cc1cc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])cc1C 100507645 XZARHQFHUNZYQV-GIEPNVOJSA-N 495.560 7.280 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102168960 KKXUUCHSQSOGPL-CZNAVJSXSA-N 470.569 5.355 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@@]13CCCC[C@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23 105314977 ORCOQVONIHTFKF-AWRDUMGRSA-N 467.616 7.694 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)nc1 111459050 DJQSULZYIYRLMB-OPVMPGTRSA-N 479.693 5.570 30 40 JKEB C=CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)Cc3ccccc3C2)c2ccccc12 225934369 SNVHVVVXQSKNOU-UHFFFAOYSA-N 453.969 6.733 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 250589400 VWUYLHBEOBHNMV-PYHIPCLTSA-N 475.588 6.184 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1 408667219 SBLNUUSSOCALEQ-UHFFFAOYSA-N 487.040 6.995 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@H]4C)C3=O)c2C)cc1 408866552 HZRAPGXWXOXFRZ-AHLIJJSTSA-N 483.681 7.585 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(C)c(C)c1 408899043 SBRKWYUESAFARJ-UHFFFAOYSA-N 457.570 5.592 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1c(C)cccc1C 408909567 VGYFLHIMDOVADU-VNKJZNQASA-N 497.620 6.387 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(Cc2ccccc2)C1=O 408911514 JWDGMPRVUNJZRO-HQAJQCFLSA-N 478.617 7.351 30 40 JKEB COc1cc(OC)c(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1Br 408917640 YZUYRMAXGZOQGG-XHOZKXSISA-N 499.386 5.864 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccccc1 408928503 ANSOTSMPIXCVMP-XPPYDUCYSA-N 483.593 5.778 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(C)cc2C)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1 408975279 LSXHOEPILXIHGL-OGLMXYFKSA-N 476.989 7.492 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(Cl)cc3Cl)sc3c2CCCCCC3)cc1C 409013974 LHGNEUWJUUUMAA-WKULSOCRSA-N 485.480 8.334 30 40 JKEB O/N=C/c1cc(Br)cc(Br)c1OCc1ccc(Br)cc1 409047870 PWIZQMSFCCEZNJ-CNHKJKLMSA-N 463.951 5.361 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OCC 409059583 QVZRLWQPGIJQMP-MDIFQPDJSA-N 454.548 5.196 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N\c1ccccc1Br 409107207 QBCTWSCDROBEJM-IDUWFGFVSA-N 480.925 5.272 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409209581 COUQNSPRUNADPB-LICLKQGHSA-N 450.741 5.908 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409213067 SCEWHWBSFUPDDY-FOKLQQMPSA-N 490.697 6.770 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccc(Cl)c(Cl)c2)NC1=O 409239162 CGBCOVSZFJUYGD-JAIQZWGSSA-N 462.402 5.884 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409283492 JDEGZFCWSSOUGA-UHFFFAOYSA-N 493.745 5.125 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(Cl)c(C)c1 1531225081 KZNNMTQJRZQQGL-JFLMPSFJSA-N 497.824 6.136 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(C)cc2)c1C 1531339547 XNOBRRJBCKQYCG-PYWPZVNCSA-N 491.433 6.271 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](C)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037875588 VEBRUZUYYOPZRU-GHCZAOPSSA-N 473.407 6.355 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc2c1CCCC2 650785 NCKFLBJXVNFRKQ-UHFFFAOYSA-N 474.533 5.705 30 40 JKEB C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2sc3c(c2c1=O)CC[C@H](C)C3 947688 XGCFWHJMKIHXMM-AWEZNQCLSA-N 463.628 5.534 30 40 JKEB O=C1C(O)=C(C(/C=C/c2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 1714458 JQEIFQZQFOIUJA-CCEZHUSRSA-N 462.457 5.099 30 40 JKEB COc1ccc(-c2oc(NC(=O)COc3ccc(Cl)cc3)c(C#N)c2-c2ccc(OC)cc2)cc1 2194986 YYHUJKWYSNZTSE-UHFFFAOYSA-N 488.927 6.173 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc5ccccc5c4O)nc3c1[C@@H]2c1ccccc1 2435159 UWXKTVCHYSNRKC-HSZRJFAPSA-N 488.547 5.818 30 40 JKEB CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC[C@@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 5223673 SHBFRAVLHSPWTB-MMTVBGGISA-N 484.596 5.505 30 40 JKEB biogenic CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)c(Cl)c3)cc2)c1 8400622 QLAIDSLYTLUKKU-VAWYXSNFSA-N 489.380 5.805 30 40 JKEB CCOC(=O)c1sc2nc(N/N=C/c3ccc(Cl)cc3)nc(-c3ccccc3)c2c1N 8448323 PGACMKVQYHZURZ-BRJLIKDPSA-N 451.939 5.217 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@H]2c1ccc(Cl)c(Cl)c1 8846686 SPBXQVBPCRIHDQ-NDEPHWFRSA-N 491.462 7.853 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9271955 JEKHHZNQLAGHLZ-FQEVSTJZSA-N 473.743 5.820 30 40 JKEB COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O 9281383 OTLMBCQGJGCCGW-MTJSOVHGSA-N 451.272 5.293 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 9292432 GAEGGBYOSAHPKA-FQEVSTJZSA-N 452.507 5.081 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(F)c1)N(C(=O)c1ccccc1)c1ccccc1N2 9553608 BBMHXUFVRPPGDD-WBBHLRKXSA-N 488.562 7.040 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CCCCC2)n(C2CCCCC2)c1C 9579139 PSTHXQKVYSVEAQ-UHFFFAOYSA-N 454.644 5.618 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2-c2ccc(C)cc2)cc1 9631842 AXTOUZPCSFAJSJ-UHFFFAOYSA-N 483.597 5.290 30 40 JKEB N#Cc1ccc(CSc2nnc(NC(=O)COc3ccccc3-c3ccccc3)s2)cc1 9646087 PGQHNHQQIWGMSN-UHFFFAOYSA-N 458.568 5.387 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2Cc2cccc3ccccc23)ccc1OC(=O)c1ccco1 10022397 SJDVKTCZWZTESW-JVWAILMASA-N 484.537 5.014 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)c(OC)c1 11869134 WAUJYPLHJZIPEW-MYKKPKGFSA-N 450.874 5.235 30 40 JKEB O=C(/C=C/c1ccccc1)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 12375755 XGCNPWBFHWLYBW-SEDBHMIUSA-N 465.936 7.206 30 40 JKEB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2[C@@H]2CCCC[C@@H]2C)cc1 12641582 RXFCJJLHEUHROV-YZZKKUAISA-N 475.618 5.696 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(N2CCOCC2)cc1 13130536 UAVNHLCOKWJRDF-NTCAYCPXSA-N 475.548 6.018 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C 13571295 NTXJAPQXWBXOPQ-FQEVSTJZSA-N 490.581 5.319 30 40 JKEB O=C1/C(=N\Nc2c(Cl)cccc2Cl)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 13756414 KDAHOMAZEPQXTP-IADYIPOJSA-N 492.391 6.336 30 40 JKEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 14242325 FJVNXTWVHFVHGT-UHFFFAOYSA-N 499.592 5.070 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)sc2c1CCCCC2 15913631 RDMPQXJYFWWOIH-UHFFFAOYSA-N 458.612 5.958 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1OC 15945594 XTQUXPCQVWEAGI-HJHSVFMCSA-N 476.642 6.919 30 40 JKEB O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O 16480949 AZVQCPXCDXVISC-MUFRIFMGSA-N 485.462 5.497 30 40 JKEB COc1ccc(CN/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1OC 20196045 PMABMKJQCYAFIX-IPPBACCNSA-N 468.384 6.137 30 40 JKEB C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1 33649656 DHNOQUYTWCHHOS-UHFFFAOYSA-N 495.407 5.652 30 40 JKEB Cc1cc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c(C)c([N+](=O)[O-])c1 33909332 MUZWROJHURGPKE-GATIEOLUSA-N 488.439 5.127 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 35131790 UKSXMYUDMCTMKC-QFIPXVFZSA-N 499.036 5.228 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(/C=N/Nc2nc3ccccc3s2)c1 41074067 IQJHQYFUVKACKK-BRJLIKDPSA-N 458.421 6.462 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cn(C(C)C)c4ccccc34)C(=O)N2c2ccc(CC)cc2)cc1 59104503 XYAHJSPIVAZECG-ZDBHGGSHSA-N 493.676 8.156 30 40 JKEB CC(C)COC(=O)[C@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@](C)(O)C[C@@H]1c1ccccc1 66088776 JVOVXAZRZDOUNA-ADFGWHPRSA-N 482.624 6.024 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C(=O)N=C2S1 97964965 NSXIKBFQMQJWRF-SNCYIGMASA-N 475.662 6.691 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 100237254 KZFCFRZONSOCFZ-XWCSEBKYSA-N 490.390 5.383 30 40 JKEB O=C(O)c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 100442899 CYXIMVSRPNOTLR-UZWMFBFFSA-N 476.963 7.914 30 40 JKEB C[C@H]1CCc2c(sc(/N=C\c3cc(Br)cc(Br)c3O)c2C#N)C1 101206657 BVDSWUURBXTKSL-SDMDJCRESA-N 454.187 5.726 30 40 JKEB Clc1ccc(/N=C2\SCC(c3cc4ccccc4o3)=NN2Cc2ccccc2)cc1Cl 101473721 RUNKDFAJVDXIIH-PNHLSOANSA-N 466.393 7.380 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102858251 PXRRSIQTBBRUAA-YDJIHCHBSA-N 478.551 5.001 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)[C@H](C)Sc3ccccc3/N=C/c3cccnc3Cl)c2C#N)C1 215724532 MPWWHMPWSGXBFF-QCZVAWMESA-N 495.073 6.663 30 40 JKEB COc1ccc(/C=C\C(=O)C2(C(=O)/C=C\c3ccc(OC)c(OC)c3)CCCCC2)cc1OC 218214272 NQDROBVIYYEMDQ-HYQBVQLESA-N 464.558 5.536 30 40 JKEB C#CCOC(=O)/C=C/c1cc(I)c(OCc2cccc3ccccc23)c(OC)c1 226337768 UNKNNNWUKPAXOX-VAWYXSNFSA-N 498.316 5.222 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)SC1=Nc1ccccc1 260564858 FRRRCHIMCWDVSD-MNAJPBKWSA-N 466.050 6.986 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1cccc(C)c1 408588037 BAWWIQSAINAODX-DHRITJCHSA-N 485.334 5.804 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C(\Sc3nc4ccccc4o3)C(=O)O)c3ccccc32)cc1 408633624 KYWJNYRFMAXGPA-CFRMEGHHSA-N 451.507 5.920 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N\c1ccc(C)cc1 408913703 RIMOJDBADMWFEB-YCJCGMCGSA-N 491.569 6.576 30 40 JKEB Cc1ccc(NC(=O)Cn2cc(/C=N\Nc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1 408933012 GPAMONQCYWXAQV-NUJZUDFISA-N 450.464 6.053 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(C)c(C)c2)c(-c2ccccc2)s1)c1ccc(-c2ccccc2)cc1 408975095 KADCMPVLFPFICM-GZZLJNBRSA-N 473.645 8.597 30 40 JKEB CC(C)(C)c1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc(C(C)(C)C)c1O 408983762 CIYFQSZDUDJLDW-ODLFYWEKSA-N 477.457 7.186 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OC(=O)c1cccc(C)c1 409025952 BRFHPAIYBPZTAK-VULFUBBASA-N 488.525 5.701 30 40 JKEB Clc1ccc(COc2cccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)c2)cc1Cl 409063535 BWRXCGFNCBGSKK-BIZUNTBRSA-N 498.413 8.176 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 409088651 GDLYPVCLMGMNHL-ODLFYWEKSA-N 454.309 5.926 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1sc2c(c1C#N)CCCC2 409104899 KVOOQKSTPWAQBI-KVSWJAHQSA-N 487.507 6.279 30 40 JKEB Cc1cccc(Cn2cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c3ccccc32)c1 409166314 DJCWRGDSISBFKM-VULFUBBASA-N 463.562 6.106 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)O)c2C)SC1=Nc1ccccc1 409209238 ICIUBHAKQZTSJV-HRCCQFLKSA-N 489.597 5.433 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)S1 409231925 GCMYLTMAQLVGDP-ZMOGYAJESA-N 475.976 6.682 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 409233852 UDCQEEANTIUERH-PHSRYYMBSA-N 489.553 5.806 30 40 JKEB C#CCn1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409314659 GSDHBOQYRMDUTG-MRXNPFEDSA-N 461.363 5.143 30 40 JKEB CC(C)Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531142581 FBSOVXDKNMLOEB-WGARJPEWSA-N 485.426 5.192 30 40 JKEB CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)O)C2=C1C(=O)CC(C)(C)C2 663724 IJYOGIAEVJKWFF-UHFFFAOYSA-N 465.590 5.246 30 40 JKEB CC(C)Oc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 680078 IZXWIWJUAHESNZ-UHFFFAOYSA-N 486.450 6.210 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)cc1OC 2152761 MKBOTSGAGRPYOB-RMORIDSASA-N 457.309 6.206 30 40 JKEB biogenic COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4Cl)ccc3C2=O)cc(OC)c1OC 2412075 DXATZZFTZPXTJE-JMIUGGIZSA-N 466.873 5.201 30 40 JKEB CCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC2CCCC2)cc1 2798717 LEGORJKZXOCBSV-AREMUKBSSA-N 485.624 6.312 30 40 JKEB C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)nc2scc(C3CC3)c2c1=O 3336272 UJYISKDBDDDMOJ-LBPRGKRZSA-N 496.683 5.237 30 40 JKEB CCCCCCn1c(/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 6079514 WFXMTXGIRJPUBT-VFCFBJKWSA-N 474.630 6.476 30 40 JKEB CCN(CC)C(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C#N)c1C 6511113 ARVMFWIPBFOCAL-UHFFFAOYSA-N 468.406 5.515 30 40 JKEB N#CC1(C#N)[C@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 8448573 ZAMLVYDGRVZUIN-SDHSZQHLSA-N 487.456 6.129 30 40 JKEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/C=C/c3ccccc3)N(c3ccc(O)cc3)C2=O)cc1 8741859 ISHQMWBPHNBBJL-ZEZYWSGJSA-N 484.581 5.233 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccccc1Cl 8820850 QDHOFHAIUXHLCI-XKZIYDEJSA-N 468.937 5.958 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)c2C#N)C1 8896435 BUSRHEPLMDLTCY-KVEVGEHQSA-N 492.497 6.604 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Br)cc2)cc1 9044980 OIGWQFMSLUPMID-IBGZPJMESA-N 483.387 5.614 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2cccc3ccccc23)N(Cc2cccc3ccccc23)C1=O 9272545 ZGQQYLMDRNJEPZ-UCMSSSPTSA-N 465.622 7.017 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1 9434742 YMEXKMRVQVHCCH-NRUKRWIHSA-N 494.635 7.176 30 40 JKEB CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 9850631 YOGAYSLANJAPNX-AQTDBHCXSA-N 474.026 5.889 30 40 JKEB CC(C)=CCCC1=CC[C@@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)[C@H](C)C1 12660180 UKMPJDQLLGWRHK-HZWOONMDSA-N 483.410 5.486 30 40 JKEB biogenic COc1ccc([C@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)c(OC)c1OC 13567926 KUCNRSOYRSLKTJ-MRXNPFEDSA-N 455.938 5.202 30 40 JKEB COc1ccc(-c2cc(-c3cccc4ccccc34)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)cc1 13575904 NQBCSBRXJXNERL-UHFFFAOYSA-N 490.544 6.903 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14117816 FKQMHAXXTGQEKP-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB N#CCc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 14154536 VHAMQCHJBYGOSH-UHFFFAOYSA-N 497.576 5.379 30 40 JKEB Cc1cccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc12 15135070 JNAXWMJKVLZPIT-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB COCC/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C(\C)c1ccc2cc(OC)ccc2c1 15910330 HWGXWVGGLRCPBN-BEIPVYHXSA-N 459.615 5.815 30 40 JKEB CC[C@@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)COc1cc(C)c(Cl)cc1C(C)C 16043945 YKMFRKATXABNMK-FRXIXPCJSA-N 465.446 6.846 30 40 JKEB COc1ccc(O)c(/C(CCCCCCCCCC/C(=N\O)c2cc(OC)ccc2O)=N/O)c1 16215182 SGBUTGIYPNGESQ-LMCGJEQXSA-N 472.582 6.073 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ccccc3N2C(=O)COc2ccccc2)cc1 16973609 RJAPEJAXVQGLQK-XBBWARJSSA-N 468.553 5.527 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1cccc(Cl)c1Cl 18180972 HPZNLZJVTGUMSG-HXUWFJFHSA-N 483.317 6.699 30 40 JKEB COc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 21355792 SUONWHSEWHKNPZ-MHZLTWQESA-N 467.569 6.544 30 40 JKEB COc1ccc(/C=N/c2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1OC 59463704 IBRNSQQBLDNNSV-CVKSISIWSA-N 459.527 6.462 30 40 JKEB S=C(N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2Cl)CC1)Nc1ccccc1 96022773 UKYKSIVMOKEWMX-DPVRZMGRSA-N 487.456 5.729 30 40 JKEB COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1 100292743 XYJPVJVHRNKBIX-FSJBWODESA-N 480.527 6.164 30 40 JKEB CCCCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 100705613 FXKKZJXXCZZBKJ-UHFFFAOYSA-N 496.032 6.707 30 40 JKEB CCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)O[C@@H]1CCCCO1 102213458 REYXSTWBFWDURU-KEVKATSASA-N 456.708 7.241 30 40 JKEB in-vitro CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C 102861894 WOVKHPYWMVMALW-IUKMQXEJSA-N 499.051 5.591 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102929929 PDMFHGSMRZCRSY-LFVOPCPISA-N 477.523 5.201 30 40 JKEB C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 105364106 IDKGHWGKWDZODC-YSVJFXOGSA-N 451.695 8.929 30 40 JKEB C=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@@H]4O[C@]432)C1 118930147 NBLRISMPFJBPGB-IEWNVDDSSA-N 452.591 5.385 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccccc1F 408527168 BBOQEPKBJGOBAM-UCQKPKSFSA-N 496.991 6.657 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1cccc(F)c1 408588571 BWXVTSIZILUTJC-BRJLIKDPSA-N 489.297 5.635 30 40 JKEB Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 408593729 RCQLWTLQYQCIAM-KCSSXMTESA-N 460.537 5.967 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4F)c3C)S2)cc(C)c1Br 408759593 HPPFNXQBKWRHSJ-MTJSOVHGSA-N 498.421 6.504 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCc1ccccc1 408768529 XSEIHGGASFMGSV-KOEQRZSOSA-N 496.563 5.368 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC 408815048 RJBYAYVDYSPZHQ-AQTBWJFISA-N 458.333 5.101 30 40 JKEB N#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 408816767 KCKWKIXPQIKNCH-GDNBJRDFSA-N 494.164 5.355 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 408870054 VENUHYNHUPSGIE-FMCGGJTJSA-N 495.387 6.681 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(N)=O 408884307 STTBHICLHAPHBD-SDCYELDUSA-N 493.629 5.132 30 40 JKEB CCOc1cccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c1O 408917642 ZAZVLMGVWWAMOQ-AJFVATKSSA-N 474.538 5.293 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3ccccc3OCc3ccc(F)cc3)C(=O)N2C)cccc1C(=O)O 408932647 DEEKEOFAQRIXRU-GWISFZTMSA-N 476.529 5.645 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1cccc(C)c1 409038051 OJKCWIIPMKRSAL-DANHRZQXSA-N 486.815 6.340 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1OCc1ccccc1F 409043019 YYPANKBAUMTICI-OHUIHDMLSA-N 482.371 5.856 30 40 JKEB O=C(Nc1ccc(Cl)cc1)c1c(/N=C/c2ccc(N3CCCCC3)cc2)sc2c1CCCC2 409060003 UGNBPXSNKQXXKU-RDRPBHBLSA-N 478.061 7.274 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3cccc4ccccc34)c2C#N)C1 409080159 MDNLUQKEHAAPAA-VCKRIQSUSA-N 478.661 8.254 30 40 JKEB COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409098945 MWXGRWAOJUSLLC-QPSGOUHRSA-N 452.614 5.484 30 40 JKEB Cc1oc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)c(C#N)c1C 409160339 GRRIWGHXANBOQC-OPEKNORGSA-N 488.179 6.623 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccc(Cl)cc1 409178477 INSDNVMTHGOZSJ-LGJNPRDNSA-N 455.345 6.293 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N/c1ccc(F)cc1 409255747 ZNNYGTAVWIZWRD-DZHGSHHNSA-N 465.344 5.229 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2O)cc1C(C)C 409288402 HAGPRXGGJKTFKF-UHFFFAOYSA-N 457.530 5.100 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c(Cl)c1 409293797 JKGUOYABCOUWSO-UHFFFAOYSA-N 469.166 5.444 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2F)cc1 409313122 HGZLDNNTQQLSOQ-UHFFFAOYSA-N 494.364 5.712 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(OCC)c1OC 409340220 SKSQPCJTXTXIFG-RCCKNPSSSA-N 454.617 5.294 30 40 JKEB Cc1ccc(Oc2ccc(/N=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)cc2)cc1 409377103 DLQDWZHMRMWHFB-ZCTHSVRISA-N 464.565 7.172 30 40 JKEB CC[C@H](C)Oc1ccccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531340577 KDPQZBDEHJSQRZ-NDLIEXHRSA-N 456.384 5.732 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccccc2)O[C@@H]1c1ccc(Cl)cc1OCC(=O)O 2037879389 SZMPAZUMECBOKN-KSZYUSJVSA-N 497.418 7.636 30 40 JKEB COc1ccc(/C=C/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 2255362 KQKWMCZTOKOMDC-OMHSXHNCSA-N 467.504 5.132 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2330963 WAIUKEIJAZHXDE-DEOSSOPVSA-N 498.535 6.165 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1 2443446 CDIYOKIZYAKKCQ-UHFFFAOYSA-N 456.615 6.313 30 40 JKEB COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN(CC(C)C)CC(C)C)c3ccccc23)cc1 8430679 GIOGHQHHSYLEQT-VXIGYJSRSA-N 462.634 5.521 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 8851363 OVXDEWAFBBYQRL-UHFFFAOYSA-N 468.962 5.176 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 8896814 DDBCUTOZRBOAQU-QFIPXVFZSA-N 476.504 5.920 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c2cc(OC)ccc21 8993115 YSOCGBPTBKTZRJ-RWPZCVJISA-N 495.575 6.803 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c2ccccc21 8993342 VNRZPSUXLZANDG-VULFUBBASA-N 469.493 5.514 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)NC1CCCCC1)c1ccccc1N2 9264384 CWOAFZZHSOOWRV-XRHLQHRESA-N 471.557 6.289 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9373756 UWBJXZZQBFUSGB-OAQYLSRUSA-N 495.329 5.093 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@H]2c2ccco2)o1 9436629 MOYOAIJLHVXENO-SFHVURJKSA-N 479.539 5.108 30 40 JKEB O=C(OCC#CCSc1nc2ccccc2n1Cc1ccccc1)c1ccc(Br)cc1 9546466 DAJNJYZFKJOENL-UHFFFAOYSA-N 491.410 5.800 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1 9601081 FXPRRIVSLXBLMK-SANMLTNESA-N 489.571 6.152 30 40 JKEB COc1cc(C#N)ccc1O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 9640720 SJNXVPOIVKKDPM-NRFANRHFSA-N 460.839 5.998 30 40 JKEB C=C(CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCC4)c1ccccc1 9860915 OXBFDCOKTGOODT-UHFFFAOYSA-N 470.623 5.698 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)/C=C/c2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)n1 14671508 YIDXBTUYTSJNHP-FMIVXFBMSA-N 472.980 5.068 30 40 JKEB Cc1cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c(O)c([N+](=O)[O-])c1 16267623 CODCGVWMZTWJQQ-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB CC1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1 16609326 NSICSGPCLHMDTC-PMERELPUSA-N 495.623 7.294 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)C)cc1 16977636 RNNSWZCATGZTBS-GDLZYMKVSA-N 474.645 7.197 30 40 JKEB Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1 18246115 CCKTYTPEQBNMIC-FZWCJVCJSA-N 480.593 5.704 30 40 JKEB COc1cccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1OC 19855725 PJTHDAFYTIQHDG-ZTKZIYFRSA-N 486.593 5.850 30 40 JKEB Cc1ccc(COc2ccccc2C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1 19890668 VGGRQQUYIUSIFV-UHFFFAOYSA-N 471.553 5.072 30 40 JKEB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3sc4c(c3C#N)CC[C@H](C)C4)o2)cc1Cl 22755787 AGAFYPORFIVCTA-RNVIBTMRSA-N 496.057 6.493 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1 25422958 IVVDTBHJYTWXDJ-WYMPLXKRSA-N 481.525 6.235 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2c1CCCC2 59198997 FUOGWBJIXLTYFE-WCMJOSRZSA-N 494.538 7.909 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(Sc3ccccc3)o2)sc2c1CCCC2 59245891 HTDAHZIDBDSQKK-WPWMEQJKSA-N 458.608 7.374 30 40 JKEB O=C(Oc1cccc(/C=N/c2ccc(Br)cc2)c1)c1sc2ccccc2c1Cl 59503591 QQEXYWYTDHGMRD-DHRITJCHSA-N 470.775 7.287 30 40 JKEB COc1cccc2c(O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)nc12 68568631 HVBXJLBIHPQDJJ-UHFFFAOYSA-N 459.667 5.778 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3Cl)NC2=O)cc1 97966578 RTJOPWWNCWCCGP-JCMHNJIXSA-N 477.457 7.624 30 40 JKEB COc1ccc(/N=c2/scc(-c3ccc(Cl)cc3)n2/N=C/c2ccccc2Br)cc1 102960070 HPTQWQIZWMCGAY-VVIXMXFOSA-N 498.833 6.756 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/C=C1/C(=O)Nc2ccccc2C1=O 104301181 AKNTZLSZJWJXLP-WJTDDFOZSA-N 499.765 7.431 30 40 JKEB CO/N=C(/C)[C@H]1[C@H]([C@@H](C)[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913383 HMHVRHXNTPHLFZ-YPNKTAIZSA-N 460.615 5.411 30 40 JKEB Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C(C)C)S1 223554502 SDMQBPRKXVAPJA-GEWRUKCFSA-N 468.066 7.041 30 40 JKEB C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3)C(C)C 256967785 UGMQOYZVOPASJF-RDTXCKANSA-N 470.738 7.790 30 40 JKEB biogenic COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C=C3C)SC1=Nc1ccccc1 260565105 GSWOOQGCQQGQPS-VYYDMKJGSA-N 461.631 5.877 30 40 JKEB Cc1c(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccc(Br)cc1 408590689 HNFWAPWWNWSOIZ-VULFUBBASA-N 478.346 6.219 30 40 JKEB O=C(/C=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)c1cccc([N+](=O)[O-])c1 408730331 FRUFWENJESBRLR-FMQUCBEESA-N 470.528 7.616 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(Cl)cc1 408748827 CFGJZCNRSRTJNK-VROXFSQNSA-N 491.729 5.439 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408767528 YFCFSILSPLJGIV-ONUIUJJFSA-N 499.592 6.356 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2cc(C)n(-c3cc(C)ccc3C)c2C)C1=O 408771564 HXSCOJXVACRCIU-MYYYXRDXSA-N 458.533 5.727 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccccc2OCc2ccccc2F)sc2c1CCCC2 408786991 PKFULEKYFQYOQS-APTWKGOFSA-N 498.623 7.026 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OCC 408900729 UGEJGQYHHSXXLI-ZHZULCJRSA-N 498.963 5.149 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)N1CC 408928728 DYYCMVXYRAJTRB-XNMVVWAFSA-N 481.017 6.393 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)S/C1=N/c1ccccc1 408929579 LEEZTONCVUGUTQ-MAELQIJGSA-N 476.554 5.594 30 40 JKEB CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408931219 IOUKFWADFYAZTR-DBFSUHOCSA-N 492.881 6.481 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1Br 408937364 IZZBJPWBXLVVAY-LNAYXSFYSA-N 487.441 7.815 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cc(Br)c(Br)o1 408953358 OVSDBWDFFKJCTE-SOFYXZRVSA-N 468.914 5.468 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C(=O)N2CC)cc1 408961011 KYTCCQPBRPLKHC-VRXUDNSFSA-N 476.554 5.976 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)ccc1OCc1ccc(C)cc1 408962073 PNUXPVFTPUYRIV-LPYMAVHISA-N 499.419 6.781 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)c1O 409079951 KJTKDGVFTAAJLT-DXRBVMPTSA-N 497.060 7.270 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 409098680 OSEJBQYDPGELPU-KVSWJAHQSA-N 456.399 6.202 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409169690 YFFOBVSKUBMEEY-KEBDBYFISA-N 485.359 5.131 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])sc2c1CCCC2 409203153 UUJPAIPYFDFRPF-DICXZTSXSA-N 494.569 6.050 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O 409210972 MHIWHLOZQGPMJR-QQXSKIMKSA-N 479.561 5.828 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 409231145 IFWFMUZCYSQHPK-SRZZPIQSSA-N 498.753 6.195 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409232741 PFMWBEGLXPETSR-KGENOOAVSA-N 468.531 5.357 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)CC 409321578 IJLWBXSMVWOTNT-MRXNPFEDSA-N 485.426 5.237 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3ccc(OCc4ccc(C(=O)O)o4)c(OC)c3)cc2)cc1 409384871 GDXGPXIPQPHEFP-LQKURTRISA-N 473.481 6.117 30 40 JKEB CCCCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)c2ccccc21 409386948 HYKLNWVSSTWDQJ-BYNJWEBRSA-N 458.587 5.542 30 40 JKEB C/C=C/C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](CCCCCCCC)[C@]4(C)CC[C@H]32)C1 503909185 YYWAAMFXRSFWRH-XHRGNHNKSA-N 454.739 8.804 30 40 JKEB CC[C@@H](C)Oc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531197998 RJOCNYDHOYXJID-CWYRIDLXSA-N 490.829 6.169 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531347112 ODUMXRRPZUFCNF-WJGWSCHNSA-N 478.390 6.107 30 40 JKEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 702393 GQHJGGQPFAFVLG-QHCPKHFHSA-N 498.560 5.483 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 828488 IJNGUEFTOMVQOF-QHCPKHFHSA-N 480.402 5.797 30 40 JKEB COc1c(OC(C)=O)ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1[N+](=O)[O-] 1060313 MCIXCIVPITVHIQ-VWLOTQADSA-N 486.524 5.991 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(OC)c2)cc1 1411025 DMBKXEDWTTTWID-MHZLTWQESA-N 496.563 5.396 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)c1O 1955296 IRPJDXHGHWHKGE-VULFUBBASA-N 464.315 6.077 30 40 JKEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Br)cc3)ccc2C1=O 2213357 DTLQSGBOERRHFO-UOKWBDCBSA-N 475.338 6.352 30 40 JKEB CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(N(CC)CC)cc2)cc1)N1C(=O)c2ccccc2C1=O 3056303 ALGCNSGOTDMXMV-QRGYCXFASA-N 497.595 5.054 30 40 JKEB CCC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)cc3)nc2c1 3079575 NVXDHAFNZZLYAJ-PUIHGENOSA-N 491.975 8.033 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(c1-c1ccc(O)cc1)CCCC2 3146467 LLMZQTRCGAGTAF-UHFFFAOYSA-N 494.414 5.698 30 40 JKEB O=C(/C=C/c1ccc(Br)o1)/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21 3188566 WYBBMLJCUCRRJD-AHZJLTLBSA-N 487.151 5.049 30 40 JKEB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)Nc3sc4c(c3C#N)CCC4)c12 3331539 REZIFPNWZJGKNC-UHFFFAOYSA-N 475.577 6.070 30 40 JKEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)ccc1O 6239338 XUGWQKIGTBOVEZ-NRFANRHFSA-N 492.940 5.447 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)cc1 8441132 UUAWKYJILJFVJF-UHFFFAOYSA-N 465.578 6.335 30 40 JKEB COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1 8752647 ZRTLPJSEEPRTJM-SBGXGKRISA-N 494.016 5.552 30 40 JKEB O=C(CCc1ccccc1)NC(Nc1nc2ccc(F)cc2s1)(C(F)(F)F)C(F)(F)F 9087769 PSGWYRNKEUWATA-UHFFFAOYSA-N 465.394 5.417 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1cccc(Cl)c1 9197431 VMDWPGSIVAOOAB-KVSWJAHQSA-N 498.237 7.402 30 40 JKEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 9271880 TWMDCZUVCJVBEX-VTJDKEBTSA-N 483.873 6.541 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@@H]1c1ccc(Cl)cc1 9427241 VCXFQCCNHHNDSZ-OAQYLSRUSA-N 466.994 5.550 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(Br)cc3)o2)cc1 12276189 XRDQJCZBCSXNDB-WYMLVPIESA-N 453.332 6.562 30 40 JKEB C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1 13128923 SAXNLMKSRRPORS-HNNXBMFYSA-N 470.472 5.912 30 40 JKEB Cc1ccc(N/N=C2/C(=O)N(c3nc(C(C)(C)C)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 13601513 RLEQYMFLINBFJT-SZXQPVLSSA-N 476.562 5.185 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1 13843849 IAEMQJVEJFRAIE-UNOMPAQXSA-N 474.376 5.479 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133823 LOJQYCYOCWEXPW-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB Cc1[nH]c2ccccc2c1/C=N/n1c(-c2ccc(Cl)cc2Cl)cs/c1=N\C[C@@H]1CCCO1 14360165 GSRJUJMWGKRUHJ-VWWGMCSLSA-N 485.440 6.275 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 17197765 PXABABPKHDMQPP-SANMLTNESA-N 497.551 5.032 30 40 JKEB CC(C)(C)C1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1 17281865 VMYVRLNQFNSHSX-VAQFQWRASA-N 468.251 8.792 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(Cl)cccc1Cl 18181386 RDAXZEWKIYFVCK-AREMUKBSSA-N 485.455 7.717 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18199906 MSWVFGPDFHZQBV-LFPIHBKWSA-N 486.420 7.030 30 40 JKEB C=CCn1c(S)nnc1-c1sc(NC(=O)CCc2ncc(-c3ccccc3Cl)o2)nc1C 22972897 RQVZRPDHWMDBLV-UHFFFAOYSA-N 487.010 5.064 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Cl 32193762 LNAKFURJWCRQNF-UHFFFAOYSA-N 451.994 5.667 30 40 JKEB Brc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/n3cnnc3)cc2)cc1 33415356 SGASLFZECLGWMB-GCFUEJLLSA-N 471.362 5.279 30 40 JKEB Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc1 48513663 UQGMIKNUZKGOEQ-MRXNPFEDSA-N 466.632 5.860 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 59105774 FFGNEYMAMUTGFT-CIAFOILYSA-N 473.356 6.603 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 59566353 JAVSURZXUIWDGR-UDWIEESQSA-N 488.754 6.784 30 40 JKEB FC(F)=C(F)Oc1ccc(C(c2ccc(OC(F)=C(F)F)cc2)(C(F)(F)F)C(F)(F)F)cc1 95698364 JYIVNNKUQCLJQF-UHFFFAOYSA-N 496.247 7.925 30 40 JKEB CCCCCCCCCN1C(=O)c2c(cc(Oc3ccccc3)cc2[N+](=O)[O-])Oc2ccccc21 98005118 RQCVTLNBPJZQEP-UHFFFAOYSA-N 474.557 7.890 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1ccc(F)cc1 100319052 IMGWXJIQEXZNFA-LUAXBZEPSA-N 492.528 5.345 30 40 JKEB C=CCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c2ccccc21 100504375 HPOPKALJEZQSGQ-UHFFFAOYSA-N 482.359 5.031 30 40 JKEB CCCCCCCCCCCCOC(=S)SCCSC(=S)N(CCC#N)CCC#N 100934569 VTDJHWCMMNYBTF-UHFFFAOYSA-N 487.826 7.089 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CCC)C(=O)O)C2=O)cc1OC 101014941 FGTYSBPZOWEEFI-UQQRSYNHSA-N 493.691 6.278 30 40 JKEB O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069947 GPMWFNRMQLWHSC-NHFXJNLRSA-N 468.734 5.729 30 40 JKEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NC[C@@H](CC)CCCC)S1(=O)=O 224578145 KYJWIBSDSNULDV-IBGZPJMESA-N 487.065 5.768 30 40 JKEB CCCCCCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(C)C2=C1C(=O)CCC2 408541051 XMULPJBWNJKTAN-UHFFFAOYSA-N 486.450 6.451 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)S2)c(C)c1 408723895 ZRMDPVYREVLCEB-WSDLNYQXSA-N 490.497 5.804 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 408794319 IABLYDKZUNXXNQ-HXUWFJFHSA-N 466.320 5.995 30 40 JKEB Cc1ccc(COc2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)cc2)cc1 408849681 XUSMHBATLWVESN-DXJNIWACSA-N 480.633 7.517 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1O 408905494 ATZUPPRLALGRPB-JLGUFICNSA-N 470.594 6.495 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(=O)N2CCc2ccccc2)cc1 408913024 PCSWTTZGVAYEDS-BXZFMNKHSA-N 482.580 7.241 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1 408966489 OTLRPVVCHDWQJR-YBFXNURJSA-N 473.779 6.563 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408974655 GEAPRTRBABTALK-DHRITJCHSA-N 489.513 6.062 30 40 JKEB Cc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc2n1Cc1cccc(Cl)c1 409044771 PARCOTQCCNAZRU-VYVUJPJFSA-N 465.800 6.365 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 409066127 HGHRTWDUTRWTMR-CVKSISIWSA-N 464.978 5.747 30 40 JKEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccccc3F)c2)C2=C1CCCC2=O 409074074 RTGIURARWBXFSP-UHFFFAOYSA-N 489.543 5.293 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O 409106688 SMVKLJMOEXQFNH-DEDYPNTBSA-N 488.403 5.958 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1OCC 409144148 IJDOZDUJQKHHNF-DEDYPNTBSA-N 489.018 5.158 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409149175 YMXRRKZYBZRDFW-KGENOOAVSA-N 463.331 5.260 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409171241 ZORCTIUYWIOZRF-RGVLZGJSSA-N 454.429 6.074 30 40 JKEB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 409221269 NTGZPTDDMUAKMD-YBFXNURJSA-N 477.369 5.517 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccc(C)cc2)c2ccccc12 409294103 NNFFARNZZOYXJR-UHFFFAOYSA-N 499.412 5.915 30 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COc1cc(/C=C2/CCC/C(=C\c3ccc(OC(C)C)c(OC)c3)C2=O)ccc1OC(C)C 8455657 MHTJJWCVAZJQCA-OQRYGUKSSA-N 450.575 6.498 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 8916364 YWQPILYDJWMZCL-AJTFRIOCSA-N 458.602 5.458 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccs3)cc2)c1 9461878 FCBFCUUEFUSKCG-VWLOTQADSA-N 485.561 6.007 30 40 JKEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccccc2)cc1 9581085 UXPZXIAEXATNPP-WNMDNWPKSA-N 477.561 5.385 30 40 JKEB CN1/C(=C\C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)C(C)(C)c2ccccc21 9635395 LGVAMIFVTHHHBO-BKUYFWCQSA-N 469.010 5.020 30 40 JKEB CN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 9846372 XABJFHYPAIZFLF-MSUPTPDXSA-N 476.307 5.602 30 40 JKEB COc1cc(/C(C)=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC 12311368 UZINVOVLWFUYCN-KIBLKLHPSA-N 461.893 5.095 30 40 JKEB O=C(/N=C1\c2ccccc2CN1c1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)cc1 12563500 ATENPXFSBVCBMY-KDJFERLWSA-N 481.987 5.932 30 40 JKEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccccc1 12779422 HUUOUNNMWRIOLC-UHFFFAOYSA-N 474.973 5.078 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2cc(C)on2)cc1 13555613 STASJWMWUVUFJW-DEOSSOPVSA-N 464.477 5.557 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccc(Cl)cc1)OCCCO4 13576464 GMHMAVDXZPFNSN-OAQYLSRUSA-N 461.989 6.141 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)ccc1OC 14401692 QHCFHQGEWHBDNZ-UHFFFAOYSA-N 456.951 5.130 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccc1 16736902 YDXJXZDUGYAXEA-DEOSSOPVSA-N 452.595 5.459 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20231659 VWEQWFBMDWDFPI-HSZRJFAPSA-N 470.997 5.049 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 24080695 BOFVEGWBWMDVHQ-AREMUKBSSA-N 492.660 5.611 30 40 JKEB COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 25076393 FMZPVGFGAQXMKH-HHHXNRCGSA-N 485.624 7.088 30 40 JKEB C=CCNC(=S)n1c(-c2ccc(Br)cc2)c2n3c(c(-c4ccccc4)nc13)CCCC2 28527076 IDJSJQHQERJCKG-UHFFFAOYSA-N 491.458 6.020 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(OC)cc1 30738734 FDFVCXGLTILBGP-QDJRPKQISA-N 469.632 5.868 30 40 JKEB CC(C)(CN1CCCCC1)C(=O)/C=C\c1ccc(/C=C\C(=O)C(C)(C)CN2CCCCC2)cc1 31817234 AUJIAMGTUOHRAZ-IQRFGFHNSA-N 464.694 5.875 30 40 JKEB CC(C)(C)P(=N/C(=N/c1ccccc1)c1ccccc1)(N1CCCCC1)N1CCCCC1 32714660 DXIXHAAPFVKZGC-BYCLXTJYSA-N 450.611 7.566 30 40 JKEB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1 33668680 AGEAHZIWGCPRNA-UHFFFAOYSA-N 495.674 5.369 30 40 JKEB CCCC1=C(C(=O)OCC)[C@@H](c2ccsc2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 36037463 GMVYUDPNCWMCIV-CZAAIQMYSA-N 499.654 5.304 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)cc2)cc1 59250274 FERUWXADKQYVJF-UXHLAJHPSA-N 483.520 6.524 30 40 JKEB COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 95671239 CKAWNZHEMRKCJX-UHFFFAOYSA-N 494.553 5.438 30 40 JKEB Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c1)CC2 95950278 BFGYEEKYVMUKNW-PGMHBOJBSA-N 455.554 7.514 30 40 JKEB CCCCCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(OCCCCCCCCC)cc2)cc1 100013301 KJMHEFPNHRGGGG-MVJHLKBCSA-N 482.709 9.871 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cc2ccccc2o1 101192041 MJWMWJYTOWUQCP-UHFFFAOYSA-N 459.358 5.915 30 40 JKEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102506915 HMNUZFWYNSOHIX-NHFXJNLRSA-N 484.961 5.144 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102525480 HMYUUOGIGAUVKA-BFLOGMOSSA-N 487.552 5.404 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(Cc2ccccc2Cl)C1=O)Nc1ccc(F)cc1 102962243 WKNIDLDGCYLSJK-DEKGPOLGSA-N 467.953 5.640 30 40 JKEB O=C1[C@H](/N=C\c2c(O)ccc3ccccc23)CON1C(c1ccccc1)(c1ccccc1)c1ccccc1 104098031 FGRZFKGEODEVSX-NNRYEYMRSA-N 498.582 6.099 30 40 JKEB CCCCOC(=O)C(=O)/C(=C\N1C(=O)/C(=C/C(C)=C\c2ccccc2)SC1=S)C(=O)C=C(C)C 104303996 PAOGZVBCCVDOBT-FFYGNDDQSA-N 497.638 5.166 30 40 JKEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c1 167087268 VQSXCQJPRORNDO-RYOBIWAXSA-N 494.591 5.023 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N\c4ccc(Cl)cc4)NC3=O)cc21 223484203 LNYKTAREJCPCBQ-XKZIYDEJSA-N 452.023 6.642 30 40 JKEB COc1cc(/C=N/c2ccccc2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl 408733942 SMUNMUODVUQZJH-LGJNPRDNSA-N 456.350 7.187 30 40 JKEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2s1 408751362 ZFPVQEOIFPSGHX-ZWKOTPCHSA-N 451.573 5.290 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408808163 DNHRLKRVUHOMBJ-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB COc1ccccc1/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1 408819765 RTACNFNLCOMFNL-MTDXEUNCSA-N 474.582 5.738 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S/C1=N\c1ccccc1 408877534 WSZCACJGLHTZJX-OPVSOKKRSA-N 464.587 5.723 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)cc1 408889831 JPRMCSOYLJTQFG-HMAPJEAMSA-N 461.499 5.074 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1cccc(F)c1 408909291 HATVNTFLJBLBCH-KBYIAWMASA-N 476.573 6.426 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccccc1 408915288 ZCVSJWIYUDLWQG-XOOTYPBTSA-N 458.539 5.515 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408943369 SBYYTVQUTJFFDL-JZUREXBKSA-N 455.001 7.790 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 409029822 BPGOAPZZJMOLCX-HIUVJMHLSA-N 451.773 6.057 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(OC(=O)c2ccc(C)cc2)cc1 409052628 LFKYUSLJLNECCJ-OGLMXYFKSA-N 461.974 6.827 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1 409092209 TVVUQLTUUABPCC-NSIKDUERSA-N 469.104 5.246 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1cccc(F)c1 409217450 VEGWIRQCQSNUOF-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409299108 YNEZZQICYOQNAK-UHFFFAOYSA-N 489.019 6.396 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC 409308112 WGAXMCFMFMJTGS-UHFFFAOYSA-N 498.421 5.886 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(OC)c1 409318263 VHXKTLGWXLKLKU-GFCCVEGCSA-N 478.774 5.225 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1 409324745 UWNZXOCXYGHEAU-UHFFFAOYSA-N 476.374 5.573 30 40 JKEB F/C(=C/CC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330521 SQEWMKFQZYQOMX-HNQUOIGGSA-N 496.107 7.166 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 2049238383 NYPBNWJYMDPZBY-YAMXUEQVSA-N 484.768 8.875 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCCCC2 674762 LULYLQDGOSHEJK-RDTXWAMCSA-N 475.496 5.591 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccncc1 719214 FUQXYRNPIYZOII-YUDQIZAISA-N 493.651 6.936 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(F)c1 2185697 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459.702 6.809 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccccc1F 3184127 UEAIEDWQCOVGLQ-KBKYJPHKSA-N 454.217 6.856 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2cc(Br)ccc2Cl)sc2c1CCCCC2 3248237 FFIYRDUALSFWIV-UHFFFAOYSA-N 467.772 5.100 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)sc2c1CCCC2 3295477 ZKGIMSYSSPTHBZ-UHFFFAOYSA-N 488.594 5.208 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(C(C)(C)C)cc1 3309114 XFBIPRWOODPOGX-UHFFFAOYSA-N 499.478 6.230 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1 6090100 NKHXVGWNQPPURA-UHFFFAOYSA-N 479.605 6.725 30 40 JKEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNCC[C@@H](Cc3ccccc3)c3ccco3)C(=O)O[C@@H]1C2 8790195 GOLCHXGJBJEBAJ-AOGYIZHPSA-N 463.618 5.113 30 40 JKEB O=C1/C(=C/c2ccc(Br)cc2)S/C(=N\N=C\c2ccc(Cl)cc2)N1c1ccccc1 8819052 SKPUXMZRYFTDNK-IAIYSKDASA-N 496.817 6.614 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC(C)C)cc1 9235397 IHKPOEZYMISGQO-SBXHHDGASA-N 485.024 5.281 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@H]2[C@H]1CC=CCC1 9483093 FYQIGRMDPRLFOI-MMTVBGGISA-N 461.650 5.736 30 40 JKEB C=CCOc1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 11120495 LWBVRSAZOZOQHP-UHFFFAOYSA-N 462.571 5.189 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(CCc1ccccc1)=NC2(C(F)(F)F)C(F)(F)F 12402218 MDEDJTQLUWTJSM-UHFFFAOYSA-N 498.467 6.633 30 40 JKEB CCc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)C(=O)N2C)cc1 12468072 HPJMPOIDUHIBAR-HYXNHMAPSA-N 483.593 5.942 30 40 JKEB COc1cccc(-c2nc(CSc3nc(C)cc(C(F)(F)F)c3C#N)cs2)c1OC 12608184 GOBVTHQEBSMTRU-UHFFFAOYSA-N 451.495 5.714 30 40 JKEB Cc1ccc2c(CSc3nc(-c4ccccc4Cl)c4c(c3C#N)CCCC4)cc(=O)oc2c1 12644629 GVFUKGDISVKNEM-UHFFFAOYSA-N 472.997 6.860 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 13424068 JMJWMSJRMKHAHH-NMLDKSGZSA-N 455.889 5.339 30 40 JKEB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1Cl 14273265 ZOKLAFJRERTIAM-VIFPVBQESA-N 457.810 6.339 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2ccc(Br)cc2)C1 15946448 WDZLGHDGUYUEJE-GBYSFBBLSA-N 495.486 7.665 30 40 JKEB COc1cc(/C=N/c2ccc(-c3nc4ccccc4o3)c(O)c2)ccc1OCc1ccc(Cl)cc1 16214629 RZWOQRBXPIYBOZ-OKCVXOCRSA-N 484.939 7.192 30 40 JKEB COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N3)cc1OC 17242721 LEJGSSGSMDSADB-JOCHJYFZSA-N 464.953 5.274 30 40 JKEB COc1ccc(NC(=O)CSc2nnc(-c3ccc(/N=C\c4ccc(Cl)cc4)cc3)o2)cc1 17888161 NAVXKXFXBWVMPF-WGARJPEWSA-N 478.961 5.880 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20231656 VWEQWFBMDWDFPI-QHCPKHFHSA-N 470.997 5.049 30 40 JKEB C[C@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 20663605 GIJKNETWGHIMNQ-LKEIMFIWSA-N 486.362 5.012 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1C 33787574 NPHKCKXVMIODMH-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB COc1ccc(OC)c([C@H](CNc2oc(COc3ccccc3C)nc2C#N)N2CCCCC2)c1 35671818 URQUCWGIZZDJII-QHCPKHFHSA-N 476.577 5.090 30 40 JKEB CCCCCCCCCCCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 97949556 PRXSTTFSWKNPLN-UHFFFAOYSA-N 456.656 5.637 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@H]1[C@@H](c1ccccc1)C(C#N)C#N 100006124 URNZCJCKIPIAAL-RTWAWAEBSA-N 490.386 5.358 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)O)C2=O)cc1OCC 101015170 CCYYHYINUNJGDC-UQQRSYNHSA-N 493.691 6.278 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102864627 KELDXXSYRJEJEG-AYWGPLOBSA-N 470.550 5.630 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)cc1 102929761 AYTDPVWIHNMCMK-COUQNMRISA-N 470.550 5.548 30 40 JKEB CCO[P@](=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103624465 VCDRIXYHTRFOBV-UHFFFAOYSA-N 456.135 5.337 30 40 JKEB O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 104078903 ZOXREWXJZLKASB-NHFXJNLRSA-N 452.825 5.014 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1O 104376641 HPJKIMJPIAHOHA-SLMZUGIISA-N 492.730 7.360 30 40 JKEB CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118918959 QOQFATCOQCUIQF-QPJVFXBESA-N 497.676 5.250 30 40 JKEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118927114 VGTIQIQOBZXZAI-IWLPBIIYSA-N 452.679 6.586 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1 226334919 NWNAGBUESBBYKC-ACCUITESSA-N 470.306 5.766 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 254304934 WSPQMCGMGOQIBH-AYAZPSRDSA-N 453.582 6.013 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 408730461 GNZQLZISOWTNDW-LTGZKZEYSA-N 484.555 7.924 30 40 JKEB CCN(CC)c1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c(OC)c1 408760220 UROUZMOILVVXSJ-NDENLUEZSA-N 488.451 5.812 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)S2)cc1 408766410 QCYLMCRSDCJDMG-IWIPYMOSSA-N 462.546 5.867 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1CC=C 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30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408993320 WDSWBHXJRVJAIN-QQXSKIMKSA-N 472.610 6.481 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3cc([N+](=O)[O-])ccc3O)sc3c2CCCCCC3)c1C 409014148 MGDQKWNCZNZUJG-JFLMPSFJSA-N 477.586 6.641 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 409014498 PTYCFPZUXKXTOX-XPPZXEJOSA-N 463.002 7.326 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409109036 ZYEDKWOXRRUDMX-RGVLZGJSSA-N 474.376 5.567 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1O[C@@H](C)CC 409117001 MTOPALASDZNIAJ-LUKCILAXSA-N 460.294 5.885 30 40 JKEB Cc1c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N 409136319 TWJUEYVWRMNDGL-CVKSISIWSA-N 469.610 6.486 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc2ncccc2c1 409167042 IAUHLKQHDAKVRK-AFUMVMLFSA-N 464.550 5.751 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409202006 QASWILTYJWPTOO-CCVNUDIWSA-N 458.436 7.172 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 409204501 HIEOCZAZJYFFFW-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Sc1ccccc1 409324789 VPYHOEUKSKRUJE-UHFFFAOYSA-N 478.415 6.145 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccc(Cl)cc1 409340619 AFRMRNRGASNYDW-UHFFFAOYSA-N 491.842 5.895 30 40 JKEB Cc1ccc(COc2cc(N(C)C)ccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409407166 SNGMUIWYTPXUOF-UHFFFAOYSA-N 488.591 5.899 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cccnc2)c1C 1531235960 JWDLSSNSVZXKLS-MZJWZYIUSA-N 478.394 5.186 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccncc2)c1C 1531285079 FCYBDSLRISOWCH-PJAVDKHJSA-N 478.394 5.357 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2C(=O)O)o1 1531304560 JKZLNSZJGHUTAG-JUCPORTRSA-N 494.345 5.513 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCc1ccccc1 1531311821 FOORTZNCLXWANH-GBYSFBBLSA-N 490.401 6.134 30 40 JKEB CCC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cc(F)cc32)[C@@H](C)CC12CCCC2 1548338372 SCNMPKPAUXVEDI-WNNBVUDTSA-N 492.591 5.053 30 40 JKEB C=C1CCC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](CC(C)C)[C@@H]2C[C@H]2[C@@H]1CC2(C)C 1772591467 XEPJVCRIJFXJPV-HSMVSMASSA-N 454.695 7.305 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(OC)c1OC 678614 VTNYSRDXSOOTAY-JWIGPWBQSA-N 490.987 6.345 30 40 JKEB biogenic,in-vitro COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 2151436 OCTXFIHRCFTHGT-AREMUKBSSA-N 499.010 6.321 30 40 JKEB C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3sc4c(c3C#N)CCCC4)nc21 2189288 IPGMNGGRRSKIDC-LJQANCHMSA-N 488.642 5.487 30 40 JKEB COC(=O)c1sc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(C#N)c1C 2215813 JPMUCERQCYZRGA-UHFFFAOYSA-N 470.934 5.208 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc(Cl)cc3)ccc2C1=O 2440283 FZWDSXWVTXCCQE-MYKKPKGFSA-N 452.890 5.561 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(OC)c1OC 2772116 CQWYXVNTEIMBSB-DWXRJYCRSA-N 491.584 5.027 30 40 JKEB CC1(C)CC(=O)c2c(nc(SCCC(=O)Nc3ccc(F)cc3)c(C#N)c2-c2ccccc2)C1 2890666 QIIYDPUGGBOCSI-UHFFFAOYSA-N 473.573 6.035 30 40 JKEB C=CCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nc2sc(C)c(C)c2c1=O 3446389 TURMXBHTUFLGIZ-UHFFFAOYSA-N 496.683 5.499 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2ccc(Cl)c(Cl)c2)c1C#N 6246075 KKOCHRISLMDWRT-UHFFFAOYSA-N 491.443 8.203 30 40 JKEB COc1cc(/C=C2\Oc3cc(OC/C=C(\C)CCC=C(C)C)ccc3C2=O)cc(OC)c1OC 8764526 MXLNEWQDZRPUCH-ISWSIQJBSA-N 464.558 6.400 30 40 JKEB biogenic N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)C12CC3CC(CC(C3)C1)C2 8809528 OCTDLCMVSWAPKI-UHFFFAOYSA-N 462.562 6.578 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1Cl 8820835 HADCJVJKSOHAKR-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB COc1ccc(/C(C)=N\OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1 9209742 LYYWQCNZWLATKF-WTIWRVHUSA-N 493.523 5.065 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9261121 SLBHCVQIFSQIDU-FQEVSTJZSA-N 485.451 5.646 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(Cc4cccnc4)C3=O)o2)c1 9261209 AINTZSNMUJEAJQ-VUJYMNLJSA-N 495.560 5.932 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccc(C)cc1 9265599 MLLNWVPIBOIJEF-DHRITJCHSA-N 485.338 5.484 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1 9270324 GNYXBVDHCDDDMU-OAQYLSRUSA-N 492.578 5.548 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9471273 KZMUOKYFAUUUEY-QFIPXVFZSA-N 466.921 5.598 30 40 JKEB N#Cc1ccc(-c2csc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n2)cc1 9714839 MYUMKXFAWOGVCR-UHFFFAOYSA-N 494.985 5.388 30 40 JKEB N#Cc1ccc(OCCSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 9946401 SKOKUFHHVHYRTN-UHFFFAOYSA-N 487.551 5.315 30 40 JKEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1cn(Cc2ccccc2)nc1-c1ccccc1OC 12557361 ZZHLQVAXQQXTKI-MHZLTWQESA-N 450.542 5.360 30 40 JKEB N#Cc1cccnc1N1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 12569432 FLXWLRHWYOWKSP-UHFFFAOYSA-N 475.581 5.014 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccco1 12660223 IBTWFPWBAGAKIM-YPZLOKHQSA-N 467.606 5.120 30 40 JKEB biogenic COc1ccc(CCN2Cc3cc4cc(C)c(C)cc4nc3S/C2=N/C[C@@H]2CCCO2)cc1OC 13562187 KKJUITYKCMEZAD-XHWLHZJSSA-N 491.657 5.554 30 40 JKEB COc1cccc([C@@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CC(C)(C)C3)c1OC 13567839 URIDNOYBHIPLOB-KRWDZBQOSA-N 453.966 5.829 30 40 JKEB O=C(Cn1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c2ccccc21)Nc1ccc(F)cc1 13880915 QLGAKMWZFGTPLF-YDZHTSKRSA-N 488.519 5.450 30 40 JKEB Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1C 14081720 AAFJKSQGZGDKEQ-MRXNPFEDSA-N 479.675 5.606 30 40 JKEB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 14091358 NYXOFLGPFZEPDU-QGZVFWFLSA-N 479.675 5.221 30 40 JKEB CC[C@H](/C(O)=N/C(=N/CCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1)c1ccccc1 14671502 ZDRGIXGQKARMKE-QFIPXVFZSA-N 454.578 5.736 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2cccc4ccccc24)CC[C@@H](C(C)(C)C)C3)c1 15946476 BXOAHEKXVQSSQL-PGYFOQMFSA-N 496.676 8.064 30 40 JKEB COc1cccc(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)c1OCc1ccccc1F 16228282 YJNHCRZUBMALDS-LQKURTRISA-N 454.929 5.654 30 40 JKEB Cc1ccc(Sc2nc3ccccc3cc2/C=N\c2ccc(I)cc2)cc1 16667617 JUYOOIXETTYEGR-MYYYXRDXSA-N 480.374 7.050 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1O 16688245 HHFQRURBQFPQJA-UHFFFAOYSA-N 450.575 5.920 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC 16735773 NDNIUBBOEPQBFP-HHHXNRCGSA-N 485.580 5.961 30 40 JKEB C[N+](C)(C)c1ccc(/C=C2\c3ccccc3-c3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc32)cc1 16970256 QVJDKNOFDJJJOE-HIXWRMEZSA-N 460.557 7.111 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc1 17041219 WPPMFLDMCOCNRM-OAQYLSRUSA-N 475.589 6.123 30 40 JKEB COc1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1OC 19855749 BCLFQGYVSJGWSY-ZTKZIYFRSA-N 486.593 5.850 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O 20648259 CPQNNSRAFYZZDJ-KQWNVCNZSA-N 469.578 5.436 30 40 JKEB C=CCN1c2ccc(C(=O)Nc3ccccc3Br)cc2-c2ccccc2S1(=O)=O 33271904 ZIYOOLYURWCXCS-UHFFFAOYSA-N 469.360 5.063 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 33541351 VQVONGWZSWSAOT-VWLOTQADSA-N 491.609 5.710 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 35386023 VBRDRAWVANTVAH-CYBMUJFWSA-N 481.836 6.208 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1Cl 59136063 JAMQGQIOLXYCOP-XYOKQWHBSA-N 451.306 5.369 30 40 JKEB Cc1ccc(C(=O)c2c(C3=CNC(=S)N[C@H]3c3ccccc3)oc3cc(C#N)c(C#N)cc23)cc1 66089263 HTVZIYFBGRLDKG-VWLOTQADSA-N 474.545 5.275 30 40 JKEB CCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCC 68562484 XDQOYCJMMFRBQS-CLJLJLNGSA-N 486.734 6.636 30 40 JKEB Cc1ccc(NC2=C(C(=O)Nc3ccccc3F)C(=N)[C@H](C(=O)Nc3ccccc3C#N)S2)cc1 95351713 OJHATTXDWYJSNH-HSZRJFAPSA-N 485.544 5.042 30 40 JKEB CCCCCCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 97949560 WFCUXFWNBGZZPT-UHFFFAOYSA-N 491.101 6.290 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(CCC)C3 97950415 VHCAHZGEZBWMIJ-UHFFFAOYSA-N 469.720 6.586 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 100439644 PFMZVAXTSVQSHC-NHFXJNLRSA-N 486.377 5.379 30 40 JKEB COc1ccc(S(=O)(=O)/N=C2/C=C(Sc3cccc4cccnc34)C(=O)c3ccccc32)cc1 100919027 URYCMXMNJRQRNN-SLMZUGIISA-N 486.574 5.294 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C/c2ccc(C)o2)sc2c1CC[C@@H](C(C)(C)C)C2 101892709 MKTWKIQSUIJGAV-VSWHYLHOSA-N 450.604 6.812 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102484671 IOGWSDRZOPWDCL-PGVNHDJNSA-N 460.511 5.141 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102521208 YORGSINLQKBSEJ-JBCNATCCSA-N 492.597 6.421 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)OCCN1C(=O)c2ccccc2C1=O 104260124 YQBNZNKXCYBFKK-UHFFFAOYSA-N 457.655 7.087 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 226691536 RGZFREJEEMJRJV-WIETZNAQSA-N 459.549 5.374 30 40 JKEB CC1(C)Cc2cc(/C=C3/S/C(=N\c4ccc(Cl)cc4)N(c4ccc(Cl)cc4)C3=O)ccc2O1 408710722 HOMYGTSUFKTSFB-IQTNBBHXSA-N 495.431 7.516 30 40 JKEB O=C(Oc1ccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 408736899 CDOQNYBAWDXPON-TWKHWXDSSA-N 488.503 6.417 30 40 JKEB O=C1NC(=Nc2ccc(Br)c(Cl)c2)S/C1=C\c1ccc(Sc2ccccc2)o1 408767634 ZGSHAGOUFKJZRT-BOPFTXTBSA-N 491.819 6.738 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408938294 PZDUAKMTRKMKFS-ZQEIKDJDSA-N 450.582 7.227 30 40 JKEB CCCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1OC 408983176 FVXGMZGCRUGHQA-MWAVMZGNSA-N 485.653 7.891 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)o2)cc1Cl 409003389 ZVNNHBUHMBSWQC-MTJSOVHGSA-N 466.946 5.895 30 40 JKEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409045139 FGVZLHPDNNHVMY-WOJGMQOQSA-N 462.752 5.351 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OCC 409051521 CXGMCLHYGZUTMA-LETHEXBRSA-N 484.961 5.073 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OC 409073840 UABXNOCZFGVEOP-PDGQHHTCSA-N 476.348 5.272 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(CC(C)C)C3=O)c2C)cc1 409081849 QMWAZIDQADFEJN-RBBURTQWSA-N 478.061 7.316 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(N4CCCC4)cc3)c2C(=O)NCc2ccco2)C1 409085478 ONJPGAMFYXCZHU-XRDWFJMKSA-N 489.685 6.773 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1 409087913 IPVOBYSLTHDJLI-FLIKEUPFSA-N 455.794 6.612 30 40 JKEB O=[N+]([O-])c1cc(/N=C/c2cc(Br)cc(I)c2O)ccc1Cl 409108913 YVCJJHQBQZNRTQ-UBKPWBPPSA-N 481.471 5.072 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1cccc2ccccc12 409127992 IFHPIJCCWYTZKC-KOEQRZSOSA-N 468.553 5.625 30 40 JKEB COc1cc(C=Nn2c(-c3cccc(C)c3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409131015 OVPYDTDPEKABST-UHFFFAOYSA-N 479.492 5.075 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)o2)ccc1Cl 409211119 MVERQEZITLSHOQ-XKZIYDEJSA-N 480.973 6.285 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1 409213899 VOYMTBTYUMSIMY-BUVRLJJBSA-N 490.375 5.375 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Br)c1O 409215369 ZTAXDUFWDBFGDT-QTYGBZKPSA-N 461.425 6.388 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409275051 HNTRBMMFYCPDIL-LBPRGKRZSA-N 478.774 5.189 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)C)c2ccccc12 409294068 NIOWGJGMSXPWDZ-UHFFFAOYSA-N 451.368 5.448 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc3c(cc2C)OCO3)cc1C(C)C 409307540 VJZBSEWMZZEYCE-UHFFFAOYSA-N 483.568 5.813 30 40 JKEB Cc1cc(N2CCCC2)ccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409308692 YCUVXBFTVMDQLE-UHFFFAOYSA-N 482.971 6.254 30 40 JKEB Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3\Sc4ccccc4C3=O)cc2)cc1C 409318596 XERIESARYGMLSZ-QRVIBDJDSA-N 494.410 6.413 30 40 JKEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1C#N 409405675 VAODDLOSCQNZPO-UHFFFAOYSA-N 493.570 6.129 30 40 JKEB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@@H]3CC[C@]12C 514290464 TXJDQLXYLPFIEE-JJKBKAHESA-N 477.649 5.238 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccccc2)cc1 1531254798 FZFUWHSTKGHOJY-WPWMEQJKSA-N 492.442 6.535 30 40 JKEB CCOc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 1531282921 AFTBHPIFQKQMLK-CJCQAYSXSA-N 492.801 5.615 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531297033 DAKAWUPNUHOWPO-WPSVBWTFSA-N 490.829 6.385 30 40 JKEB N#Cc1ccc2nc(-c3ccc(-c4ccc(-c5nc6ccc(C#N)cc6s5)o4)cc3)sc2c1 3851635 IHPRQWBMFYEUHL-UHFFFAOYSA-N 460.543 7.243 30 40 JKEB biogenic CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccccc1F 6196168 QWXGJALRFKHUSS-SANMLTNESA-N 499.538 5.545 30 40 JKEB CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC 8430257 QWSRVXWVOFAYEI-RCRUUEGKSA-N 468.597 6.772 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCc1ccc(C#N)cc1 8811967 ABFCBJJWMRBLNB-CCVNUDIWSA-N 498.808 6.076 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3cccs3)sc2c1 8996674 GENSGOYAFZDWQL-OAQYLSRUSA-N 492.578 5.466 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1 9110107 YSAQKSSOLNNGJN-OAQYLSRUSA-N 498.760 5.894 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccnc1 9273068 PQSFPQGKFZKNRY-XJFCNFDWSA-N 479.624 6.871 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@H]3c3ccccc3)cc2)c1 9461163 GUABZXZLTSQKIZ-DEOSSOPVSA-N 497.576 5.517 30 40 JKEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(C)c3)C(=O)N2Cc2ccc(Cl)cc2)cc1 9601078 ZKJFHDXYAYRVKT-PNJMJVHGSA-N 494.016 5.818 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)N1CC 9720725 PTDMPTJCWRROIJ-UZGKJVJGSA-N 470.392 5.212 30 40 JKEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)nnc1-c1ccoc1C 9834948 BCXCZXGTDCAGBH-UHFFFAOYSA-N 466.611 5.392 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(C(C)C)c(O)cc1C 13306303 IDORLPWQWGWFRQ-SCMILFJUSA-N 497.686 6.607 30 40 JKEB CCOc1ccc(NC(=O)c2c(/N=C/c3cccc(OC)c3OC)sc3c2CCC3)cc1 15945625 DBTZSVKVAMMNOQ-CVKSISIWSA-N 450.560 5.656 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 18198714 ZIHMFHMUMOSTGB-OAQYLSRUSA-N 460.942 6.041 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18199990 GYOSDWNUWCOOTD-MYYSRTQBSA-N 462.527 5.632 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 20150190 SPXCCNDTORQFMP-QFIPXVFZSA-N 452.938 5.006 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 24081056 URAYBCIFZHZRIU-SANMLTNESA-N 492.660 5.611 30 40 JKEB CCCCSc1nnc(/N=C(\O)c2cc(Br)c(Br)s2)s1 27912856 GODPAPFNHPYZJW-UHFFFAOYSA-N 457.238 5.653 30 40 JKEB CCCCCCCOc1ccc(-c2noc(-c3ccc(C4CCC(CCCCC)CC4)cc3)n2)cc1 33354247 YAXRCLAUDDKJFK-UHFFFAOYSA-N 488.716 9.607 30 40 JKEB COc1cc(/C=C2/C(=O)ON=C2c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 33916210 LWYYEVOLXWSRLO-XDHOZWIPSA-N 454.309 5.926 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)ccc1O 40148048 CURJIVGHVWEVKP-OCSSWDANSA-N 468.509 6.357 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@@H]3CC[C@]12C 70665652 HJPRFXLYHWGFAI-SJXNEZOZSA-N 470.782 9.418 30 40 JKEB biogenic CCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1 97959794 WMXRMXPHVBHUAK-PWRQJRMRSA-N 493.717 6.933 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1ccc(C)cc1C 100005484 PNZLXFLUXXCRCE-NCELDCMTSA-N 468.380 5.380 30 40 JKEB N#CC(C#N)[C@@H](C1=C(O)[C@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 100683329 HOLORYGJWUYJIY-HJOGWXRNSA-N 493.544 5.674 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(Cl)c3)N(C3CCCCC3)C2=O)Sc2ccccc21 102149151 SCGAJTVOWSZKQE-NPGCFZLRSA-N 470.063 7.037 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)o1 108276506 VXJLEULLZYPYKZ-JAIQZWGSSA-N 484.917 5.110 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1O 109502546 FXNPLPVUYCCJLK-NUGSKGIGSA-N 488.681 5.981 30 40 JKEB COc1cc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 253497875 XZKODYJGBRLCAU-QFPLBRLRSA-N 472.572 6.183 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccccc2C#N)c(I)c1 408593039 OIFOTTCYXYKVCH-MZJWZYIUSA-N 493.304 5.164 30 40 JKEB COc1cc(Br)cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)c1O 408842992 CTHXZRYXATYBAP-CHHVJCJISA-N 453.745 5.017 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C2=C1CCCC2=O 408899964 WRBDEFIQZLCRFX-UHFFFAOYSA-N 481.552 5.641 30 40 JKEB CCOC(=O)COc1c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cccc1OC 408915717 QSYKSRKLHISILL-NTFVMDSBSA-N 492.597 5.580 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccccc4F)c(OC)c3)S2)cc1 408954344 SOJOMVBSPFYALL-BUVRLJJBSA-N 478.545 5.704 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)cc1 408959789 FYTJRSQEJYGHDR-YOWFULMBSA-N 478.621 6.348 30 40 JKEB CCN(CC)c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(OCC(F)(F)F)c1 409045144 HVIJPLAFJZNRGF-PZOKPFNQSA-N 457.312 5.188 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2ccc([N+](=O)[O-])cc2)cc1 409072239 JKZBBYIFLUXHMK-LPYMAVHISA-N 475.320 5.184 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N/c1ccc(Cl)cc1 409091536 RCHQOOMUBQIMKF-YUQQOUEWSA-N 485.093 7.655 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1Cl 409092192 WJQHFZGXDXYXLS-DISDYRDVSA-N 461.414 6.818 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Cl 409101927 BXTDOTHGXRMAFS-VYVUJPJFSA-N 465.262 6.304 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1 409212735 QEZJWTZRYXEGLP-VULFUBBASA-N 484.346 5.884 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccccc1F 409214482 XNIJTXXBLQXZSY-ZMOGYAJESA-N 461.274 5.769 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 409236431 GCQAUUAUBODRPV-DEDYPNTBSA-N 457.039 6.841 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409305414 MRGVMGPBGPFNNM-UHFFFAOYSA-N 455.139 5.177 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])C2=O)s1 409336933 QXNYRQXIRDPZJX-FBBCYNJHSA-N 496.570 5.014 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1 524731814 LRBNSKVPCVXSRU-CWOJIVPFSA-N 477.516 6.121 30 40 JKEB biogenic COc1ccc(OC)c([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)c1 1080208 DNIRJUSENHPUBD-SONOPUAISA-N 462.549 6.210 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 1414738 MJCJXZJRGKCAAP-RUZDIDTESA-N 470.500 5.137 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)c(OC)c1OC 2404249 BVJAQSWRLMQHRS-FMCGGJTJSA-N 480.900 5.244 30 40 JKEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(C)cc1Cl 2792078 LUHLIMOMJCSUKG-YSURURNPSA-N 452.914 5.369 30 40 JKEB Cc1ccc2nc(-c3cc(/N=C/c4cc(C)c(C)c(Br)c4O)ccc3O)oc2c1 3080014 UMFNFMVRIHJBBS-OPEKNORGSA-N 451.320 6.344 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)cc1C 3086410 KCWCEVLKGJJOSX-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)CCC/C1=C/c1ccc(OCc2ccccc2)cc1 5891969 CFPVWXYVGJLKGF-USBDYYCYSA-N 486.611 8.065 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 6196026 QWLKBMUGBVGUPJ-AREMUKBSSA-N 475.585 5.181 30 40 JKEB biogenic CCCCCCCCOc1ccccc1-c1nc2c(c3nc4ccccc4n13)Cc1ccccc1O2 8426144 UBCYINGTSILZDM-UHFFFAOYSA-N 477.608 7.985 30 40 JKEB CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1 8782499 DHAUHKREPOVNEV-FOKLQQMPSA-N 463.346 6.011 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1 8995702 JVXLQRFHVGDCPB-GOXGLGGOSA-N 478.636 7.476 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccccc1 9305121 QYTAMAVRBPCAEG-YMURDISESA-N 469.566 5.770 30 40 JKEB CC(C)(C)c1ccc(C(=O)/C(=C(/S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1 9561905 HIWFULKOLGFAMV-UHFFFAOYSA-O 471.618 6.637 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(C(C)(C)C)cc1 10022405 XMPKQVBKMVQZEW-SFHVURJKSA-N 451.640 5.252 30 40 JKEB C[C@H]1C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])CC(C)(C)C1 12604897 KDEVGRKDCVJUFA-WYOZQYPVSA-N 464.975 5.663 30 40 JKEB N#C[C@@](Cc1ccc(C[C@](C#N)(c2ccccc2)c2ccccn2)cc1)(c1ccccc1)c1ccccn1 12952492 SPAPFXIWIAYYAT-HEVIKAOCSA-N 490.610 6.581 30 40 JKEB COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1 13575940 IXQBBRYHLIOELI-UHFFFAOYSA-N 470.510 5.759 30 40 JKEB CCCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(O)cc1 13634227 QATDRBYUVXRNFA-YTBXXALDSA-N 472.035 6.376 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@H](C)Oc1ccccc1 13850514 XHHJCKFMDBIZAF-AWEZNQCLSA-N 463.390 5.642 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2)cc1 14152961 HJUHDDYYPANNPI-UHFFFAOYSA-N 478.883 5.427 30 40 JKEB CCc1ccccc1NC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@H](C(C)(C)C)C2 15946499 GKBUUUZEYPYQEC-CGKHLXHRSA-N 489.641 7.373 30 40 JKEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1[N+](=O)[O-] 17877301 LYXWWVMGVFTFRM-LRJXLTTPSA-N 460.515 5.068 30 40 JKEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 18155235 UDXHIZDBJLXNNF-DEOSSOPVSA-N 460.574 5.255 30 40 JKEB C=CCN(CC=C)Cc1c(O)ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc12 19793120 RVXIFAPUIXXDHG-UHFFFAOYSA-N 459.464 6.101 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 20146192 MFADGQGQJIZEDY-OSPHWJPCSA-N 478.570 5.504 30 40 JKEB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 21267194 ZSVMMEJGGSUYAY-UKILVPOCSA-N 464.565 5.383 30 40 JKEB O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Cl)c(Cl)c1 27526115 VYRJOMDBNQTKNC-UHFFFAOYSA-N 464.804 5.352 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N\C4CCCCC4)N(C4CCCCC4)C3=O)c2C)cc1 34738026 LJOPJMGFKDAGAV-BBQFQXQASA-N 489.729 7.594 30 40 JKEB COc1cc(/C=N/c2ccc(C(C)=O)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 59500686 QKOFGSOXIDSOHN-MZJWZYIUSA-N 463.942 6.736 30 40 JKEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(OC)c1 83333047 RMMLXLVEXRAHGV-WQRHYEAKSA-N 450.391 5.740 30 40 JKEB CCCCCCCCOP(=O)(OCCCCCCCC)[C@H](O)C(Cl)(Cl)Cl 100313824 GIEAGMCBWYPSKT-KRWDZBQOSA-N 453.815 7.622 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102857155 KAECQKCDAJFPEQ-MRJHHRETSA-N 460.486 5.070 30 40 JKEB Cc1cccc(/N=C2\S[C@@H](CC(=O)Nc3cc(C)ccc3C)C(=O)N2CCCc2ccccc2)c1 102962457 KZOPTUBNFILURG-WPLMXXOSSA-N 485.653 6.205 30 40 JKEB COc1ccc(-n2/c(=N\C(=N\c3ccccc3)c3ccc(C)cc3)sc3c(Cl)ncnc32)cc1 226851335 JVJUIRAMGBZHPK-NHHSOPJBSA-N 486.000 6.132 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)c(Cl)c3)S2)cc1 408532158 NSJMJXSURSOPJP-UCQKPKSFSA-N 492.000 5.866 30 40 JKEB CCOC(=O)Cn1c(C)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c2ccccc21 408807340 BVBKHUQIVRITEK-SSEXGKCCSA-N 464.565 6.339 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc(Sc2nc3ccccc3s2)o1 408861956 FJDABJWZXTZXAQ-BOPFTXTBSA-N 453.545 6.071 30 40 JKEB C=CCn1c(C)c(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc21 408870848 VUTQXTDUNQTAFN-UBXRAISJSA-N 469.654 7.318 30 40 JKEB N#Cc1ccc(COc2ccccc2/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1 408909204 GOMWMUCOXNHRBR-MZFJOGFUSA-N 491.616 7.080 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N\c1ccc(C)cc1 408912898 OOTMKTMNKBAAHZ-POBNXCQLSA-N 491.569 6.574 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)cc1OC 408914771 WDAZFFMTUQHKOP-YJMTZZNISA-N 452.620 6.585 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(O[C@@H](C)CC)c(Br)c3)S2)cc1 408953053 OCTYMHCDAFYXPU-ZXOFLVKFSA-N 475.408 5.917 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2cn(Cc3ccccc3F)c3ccccc23)ccc1O 408976269 QFQVFSUGMAKZOT-VTNSRFBWSA-N 490.538 6.608 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c(OC)c1 408977109 VESGUQVIPIBANR-CVKSISIWSA-N 474.542 6.157 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)SC2=Nc2ccccc2)cc1 409016903 LKLMNLSFOVZHIF-RKGFUWKLSA-N 491.572 6.631 30 40 JKEB CCOc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OC(=O)c1ccccc1 409026997 OHHURRYALROSQC-WEMUVCOSSA-N 487.559 6.908 30 40 JKEB Cc1c(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc2n1Cc1ccc(Cl)cc1Cl 409093755 AYVDURRLDKFTDU-RPPGKUMJSA-N 454.317 6.054 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409210599 LRRMKGMLNGMRKE-ZVHZXABRSA-N 474.376 5.593 30 40 JKEB Brc1ccc(COc2ccccc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409214024 WWLZHIMEEHKYAN-MTDXEUNCSA-N 458.355 7.571 30 40 JKEB Cc1ccccc1NC(=O)COc1ccccc1C1C2=C(CCCC2=O)N(C)C2=C1C(=O)CCC2 409261135 AIFCYCNGNIHARL-UHFFFAOYSA-N 470.569 5.056 30 40 JKEB C[C@@H](Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1)C(=O)O 409280410 KCEJBYAMFPVFBA-OAHLLOKOSA-N 487.899 5.197 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409299714 URWUDWSRUVKXAF-UHFFFAOYSA-N 487.357 5.520 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Cl 409320788 RDGTUCGKEXISIY-GFCCVEGCSA-N 478.774 5.225 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409331740 HQDWBDSJRHOFBD-NSHDSACASA-N 463.719 5.116 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1C#N 409348488 NSRWLZHOLQECLO-YDZHTSKRSA-N 476.554 5.691 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@@H](C)CC)c2ccccc12 1531275623 VRTXAPLPUVOHMK-SOQMIUECSA-N 493.449 6.789 30 40 JKEB CC(C)OC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 713164 SDWJEFCPYXWCLW-UHFFFAOYSA-N 466.574 5.417 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc1OC 1077369 VMXVVDTVMDGYRM-VKGTZQKMSA-N 474.988 6.727 30 40 JKEB Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(Br)c1 1237808 SRPMAFQLMZSRPM-MONKAWABSA-N 494.414 5.922 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3ncnc4sc5c(c34)CCCC5)c2C#N)C1 1895127 PVORGNOTXOSQBY-GFCCVEGCSA-N 454.646 5.359 30 40 JKEB CCOc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)cc1 3307552 GXHAAXQAMBHUHV-ZMOGYAJESA-N 466.390 5.112 30 40 JKEB C=CCN(CC=C)C(=O)COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 3326291 ZSAIRXQQPWRZNL-UHFFFAOYSA-N 467.521 5.832 30 40 JKEB Oc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1-c1nc2ccccc2s1 3657357 JSYCORFDOBMHJG-AUEPDCJTSA-N 459.752 6.541 30 40 JKEB Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)c1cc(Cl)nc(Cl)c1 4288429 YFVZLMWELSHTOT-UHFFFAOYSA-N 460.104 5.136 30 40 JKEB O=C(Oc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1)c1ccco1 6473839 FUOPVUJVPIOAQW-MTDXEUNCSA-N 491.511 5.617 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C1=O 8438477 DOTZBZBTKFQKFN-ITYLOYPMSA-N 499.632 6.680 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 8738656 SOPAJFCEGPUXHE-OAQYLSRUSA-N 476.579 5.712 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N 9041047 JGXSHQPIXJEUSU-CAOCKLPOSA-N 479.719 5.880 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 9057738 JYAKOPBUDXSJNY-XMMPIXPASA-N 498.560 6.117 30 40 JKEB CC(=O)Nc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 9139679 RDEVDJACNOOBBZ-HSZRJFAPSA-N 469.570 5.313 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccccc1Cl 9195400 XUOLUAKGAWFYKV-UVHMKAGCSA-N 463.792 6.748 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(Cl)cc1 9271401 SAZHZBBCFFAETQ-MOBKVPTQSA-N 491.415 5.156 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 9272320 LSKPQTZHCHDYGX-KCWXNJEJSA-N 452.598 6.972 30 40 JKEB COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(SC(F)F)cc1 9443271 BOLRWJUTXFRBPX-PJARMVNZSA-N 497.564 5.136 30 40 JKEB CC(C)(C)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1 9575709 PIENYYOMCRNPPO-UCQKPKSFSA-N 452.503 5.507 30 40 JKEB COc1ccc(/C=C2\N=C(SCCOc3ccc(C#N)cc3)N(c3cccc(OC)c3)C2=O)cc1 9640523 SQEUBCGCKCLJKV-XYGWBWBKSA-N 485.565 5.131 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(=O)O)c1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1 9775610 FVIXNPDLRBFTNH-UHFFFAOYSA-N 487.571 6.414 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccs3)sc2c1 13570753 LOKHIAZYNOPXBG-GOSISDBHSA-N 452.582 5.765 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OC 16195391 UIGCPKXALRADJU-QNGOZBTKSA-N 489.369 5.857 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCc1ccccc1F 16732259 MAXFLZSANABIPN-UHFFFAOYSA-N 467.285 6.833 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19867133 ATXFRLZYZPMDET-IADCTJSHSA-N 493.559 5.520 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1Cl 19890688 AMLGDFASQNQDDT-UHFFFAOYSA-N 498.019 5.675 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1C 20394709 CKEUMNCKFKSBTB-MUUNZHRXSA-N 469.585 6.152 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147165 UDUBRBAUUIAKKM-MHZLTWQESA-N 485.580 5.396 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(Cl)c4)NC3=O)o2)cc1 59137861 BEJJNCAKSXJYBQ-WQRHYEAKSA-N 461.395 6.938 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Cl)c(O)c(Br)c1 59567068 GTLUUTCEFKXFDH-SDQBBNPISA-N 478.582 6.007 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)S/C1=N/c1c(C)cccc1C 68766722 WJURAYLRODRELH-CUBIIZMHSA-N 462.402 5.757 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1 72176585 GDJMJAKVVSGNLA-UHFFFAOYSA-N 460.787 10.633 30 40 JKEB endogenous,in-man CCc1ccc2oc(-c3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3O)nc2c1 100502830 CVHXQKROWBSKRV-OPEKNORGSA-N 465.303 6.005 30 40 JKEB Cc1cc(Cl)ccc1NC(=O)C[C@H]1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O 101650256 QFXUSUSRPMTCGL-TZBHCYISSA-N 456.782 5.545 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 102817989 XAZFNXCBXIKIGE-UHFFFAOYSA-N 488.588 5.851 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 102858478 MTXKAZYYSNNJCW-MRJHHRETSA-N 478.476 5.209 30 40 JKEB O/N=C1C(=C\c2ccc(Cl)c(Cl)c2)/CCC[C@@H]/1[C@H](NO)c1ccc(Cl)c(Cl)c1 104283755 WJLNMDAGYMKYBT-BXLBXLRRSA-N 460.188 7.034 30 40 JKEB CCCOc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 408532272 OATSHMSFBHISLS-WAMJVRJTSA-N 477.029 7.554 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 408575301 JKBZNNMPXWGFJG-UHFFFAOYSA-N 482.319 5.482 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1Cl 408816885 URZQAMJFNOLOMX-JLPGSUDCSA-N 491.996 6.897 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)S/C1=N\c1ccccc1 408938814 SIEUTHTXLOZWAK-WAMJVRJTSA-N 494.060 6.696 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4cccc(F)c4)c(OC)c3)S2)cc1 408961850 ONSVWUCMYRFXFW-LPYMAVHISA-N 498.963 5.967 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc(C(=O)O)c4)c4ccccc34)S2)cc1 408963563 OKPPLIIXIZDWDK-ZVHZXABRSA-N 483.549 5.288 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1C 408968108 ZKQJVORLFNAKOV-WSDLNYQXSA-N 462.531 5.211 30 40 JKEB CCOc1cc2c(cc1/C=C1/S/C(=N\C3CCCCC3)N(C3CCCCC3)C1=O)OCO2 409099705 SGBWOLICIRAYHL-WRIATZMJSA-N 456.608 5.752 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OCC)c1OCc1cccc2ccccc12 409100305 UZGWAQNBLYYTEJ-KOEQRZSOSA-N 473.594 6.602 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 409200966 KSQJTIKZYIFKQE-LUOAPIJWSA-N 469.246 7.772 30 40 JKEB CCCOc1c(I)cc(/C=N/c2ccc(OCC)cc2)cc1OCC 409208748 BXCLYCMOBCBEQK-HYARGMPZSA-N 453.320 5.628 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409211277 NGXALWKBUQIXNR-AFUMVMLFSA-N 488.403 5.901 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OS(=O)(=O)c1ccccc1 409212984 NTHLLRHLOVCSFZ-ZMOGYAJESA-N 494.794 5.938 30 40 JKEB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)cc1 409235896 CTJHNIVWVKIWMP-NWEZUEQQSA-N 480.549 5.375 30 40 JKEB Cc1cc(N2CCCC2)c(C)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409277193 AFYKNRPGQGCAJL-UHFFFAOYSA-N 496.998 6.562 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OC 409285204 WPOKAPNMUFPHMH-UHFFFAOYSA-N 484.394 5.496 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409288403 HAXVEZXSLWGLDI-KRWDZBQOSA-N 482.496 5.777 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)CC)c1 409301045 CGGIXTJVTPUORS-MRXNPFEDSA-N 456.384 5.561 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(F)c1 1531303329 AVOXDLBZTMOQKR-CVKSISIWSA-N 471.374 5.123 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O 709510 HHAJOOMOZWPCHI-PBBNMVCDSA-N 468.553 5.990 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc2ccccc12 781352 ZWVDLLBKIRMJAZ-NGOKVRLYSA-N 483.564 5.392 30 40 JKEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CC(C)(C)CC1=O)N2 937285 XKAKTMRXIOCMKN-SJKOYZFVSA-N 488.451 5.624 30 40 JKEB Cc1cc(C)c2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3O)nc2c1 2071729 ZQQAAZGYJZQCMW-YSURURNPSA-N 482.290 5.944 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 2074405 IYYFAICGGVMCHI-HRFSGMKKSA-N 491.584 5.114 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N 2162257 QVYJYDHIEKEAKW-QFEZKATASA-N 488.540 5.912 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc23)c1 2366243 UEUVVZIYQLRPEZ-VTNSRFBWSA-N 490.611 6.216 30 40 JKEB COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O 2434891 MMRFBGNWJLUCJW-YVNNLAQVSA-N 495.281 5.022 30 40 JKEB Oc1cc(/N=C/c2cccc(I)c2O)ccc1-c1nc2ccccc2s1 3084993 WVKBGAAGDDRUHT-SSDVNMTOSA-N 472.307 5.730 30 40 JKEB Cc1sc2ncn(/N=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(=O)c2c1C 3337003 FFPXYAQHKSTUBS-STBIYBPSSA-N 450.567 6.427 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)cc2)c1 3548123 NFGCHHYKYGDNHT-UHFFFAOYSA-N 470.978 5.291 30 40 JKEB COc1ccc(Br)cc1/C=N/c1c(-c2ccc(Cl)cc2Cl)nc2ccccn12 6240026 DIFPPESVIAYXQV-BRJLIKDPSA-N 475.173 6.830 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1C 6280422 GYKKKQPTEVDJLT-OAQYLSRUSA-N 463.606 7.023 30 40 JKEB CCN(CC)c1nc(N/N=C/c2ccccc2C(F)(F)F)nc(Nc2ccc(C)c(Cl)c2)n1 6512266 ODUWJOKNUADYHP-UVHMKAGCSA-N 477.922 5.888 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 8441330 HKDHSVQKWMZGSU-UHFFFAOYSA-N 464.634 7.886 30 40 JKEB COC(=O)c1sc(N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)nc1C 8717296 PIGFNQVACSZRJM-YSURURNPSA-N 494.356 5.219 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 9306559 ONIJMELYYICFPL-MXAYSNPKSA-N 477.354 6.450 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 9422201 WNJKIFGWFLQJLV-ZVHZXABRSA-N 459.523 5.179 30 40 JKEB COc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 9846447 BDFXTBSNAVUPBZ-SBGXGKRISA-N 477.561 5.037 30 40 JKEB N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9953019 DRFQCIZWJGQGFJ-UHFFFAOYSA-N 451.511 5.283 30 40 JKEB CCCCCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC 9968668 FICZBCKLMDDXPZ-HKBQPEDESA-N 483.608 7.398 30 40 JKEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)c2ccccc2Cl)c2ccccc2)cc1 11692147 IKCFYTODGYSHJA-GBCYJOOSSA-N 459.933 5.383 30 40 JKEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccccc1F 12413061 LHCVEHSMDAJVFR-DYLHXGEVSA-N 489.568 5.598 30 40 JKEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccccc1C(F)(F)F 12562847 UGXFARLATNMUAA-BRJLIKDPSA-N 498.870 5.514 30 40 JKEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)ccc1NN=C1CCCCC1 12565018 DEKBAVUPDYTEIP-UHFFFAOYSA-N 470.523 5.442 30 40 JKEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(Cl)c1 12631724 TYISBNORCPBVGG-DJUDNFEDSA-N 480.815 5.391 30 40 JKEB Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 13128942 ZNPHSLHLRCLVOA-RUZDIDTESA-N 452.627 6.767 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cccc2ccccc12 13286245 SVLCNUIULLKGLS-SMTACHQSSA-N 480.058 7.267 30 40 JKEB COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1COc1cc(C)c(Cl)cc1C(C)C 13785379 XEYVFVNRTSSOKH-HYARGMPZSA-N 461.001 7.572 30 40 JKEB O=C1CCCC(Nc2ccc3ccccc3c2)=C1CC1=C(Nc2ccc3ccccc3c2)CCCC1=O 14945142 VAHIAGJCCDQYOQ-UHFFFAOYSA-N 486.615 7.921 30 40 JKEB N#Cc1c(N2CCN(C(=O)c3ccccc3Cl)CC2)nc(-c2ccccc2)c2c1CCCC2 20827679 DMYUDDFDJAYQAN-UHFFFAOYSA-N 456.977 5.115 30 40 JKEB aggregator O=C(/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C(F)(F)F)c1cccs1 27017066 UWIASGIARYOWOY-XMHGGMMESA-N 452.457 5.999 30 40 JKEB Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)Cn4ncc(=O)c5ccccc54)c3C#N)C(C)(C)C2)o1 32810129 WDASDALUEXSSSY-PKNBQFBNSA-N 496.592 5.648 30 40 JKEB COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(C)cc2)c1 44858902 ZZHCGGRKISWKAC-DEOSSOPVSA-N 456.546 5.111 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(C(=O)O)c(O)c2)o1 59419046 MQMDULUXSLSGLT-UHFFFAOYSA-N 476.525 5.751 30 40 JKEB CCOc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1cccc2ccccc12 100229609 XOEFHDXZUDPHKM-ZDJBEALTSA-N 492.575 5.205 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 102710659 XOVVLJFGCOODFU-ZHHPLPSFSA-N 488.540 5.633 30 40 JKEB Cc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S/C2=N\c2ccccc2)cc1 102962154 IVTSRKKPJSIJHO-QPRQTZNDSA-N 497.542 6.174 30 40 JKEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(C(=O)O)cc1 107916585 ANFGWYYABFZWJM-STBIYBPSSA-N 462.509 5.051 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C/N=C\c1cc([N+](=O)[O-])ccc1O 253499080 COCUESNLFPKATM-RCTHEGOYSA-N 454.611 5.883 30 40 JKEB biogenic C=C1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](OC(=O)c4ccccc4)CC[C@@H]3[C@@H]12 253612328 IQNLADADEQVSMP-MXWBWHGRSA-N 450.619 6.353 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408528647 FQHQBABTFVWCAQ-XYGWBWBKSA-N 458.583 6.173 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 408538106 JDFQCLDRSUKIPX-XLNRJJMWSA-N 499.007 6.144 30 40 JKEB Cc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(C)n1-c1ccccc1 408589566 LXYSWRBHCMWUNP-VSALIHFZSA-N 471.560 5.320 30 40 JKEB CCOc1ccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc1 408728626 QDNSNWKAKMUPCW-UXHLAJHPSA-N 452.510 6.652 30 40 JKEB COc1cc(Br)c(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1OC 408739578 XZGRQCALSLFAPI-IDUWFGFVSA-N 467.772 5.320 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)S2)cc1 408739782 AJXCRSXZNPNSJX-IWIPYMOSSA-N 478.545 5.704 30 40 JKEB O=C1NC(=Nc2cc(Cl)ccc2Cl)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 408748358 CKFLLOFWHHHSCV-GIJQJNRQSA-N 484.191 7.452 30 40 JKEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 408819328 QBSYCIQHYRYQON-UXHLAJHPSA-N 477.391 7.753 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 408844791 UYXXDZVIUJNFNT-HHHXNRCGSA-N 495.575 5.796 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S/C1=N\c1ccccc1 408855542 GASQAPQQIOSMRW-FNTHOURJSA-N 454.979 6.251 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2Cl)cc1 408913485 VCYUJMYGEFPYMX-KSEXSDGBSA-N 461.261 5.835 30 40 JKEB Cc1cccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)c1C 408975802 NTLIJSKABZEAIN-WYHRAMJMSA-N 482.583 6.257 30 40 JKEB COc1c(Br)cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1Br 408978463 INURKXKDGANIGO-UHFFFAOYSA-N 473.168 5.712 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OC 409070982 HRWIFYHOBGEHED-UHFFFAOYSA-N 464.602 6.223 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 409084026 OZOFUVVDGMGPKG-ODLFYWEKSA-N 458.728 6.570 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cn2)c2ccccc2n1Cc1ccc(Cl)cc1Cl 409104332 CWPZBERUFQYNMV-PNQUVVCRSA-N 477.317 7.165 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 409157035 TZSSZBVCGSRWBP-YDZHTSKRSA-N 460.942 6.027 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1 409190377 XYFQLOXWEUMONF-STBIYBPSSA-N 490.625 6.487 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 409209493 FWZRDMVRBAPLBK-AFUMVMLFSA-N 489.207 6.940 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)c2C#N)C1 409214119 VWVCDPDXISKZAR-KBSCCBJKSA-N 469.629 7.663 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2cccnc2)C1=O 409243191 QEEDTROFISZXHM-ZHWKOZAQSA-N 484.625 5.885 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409275627 KUISMJZBMSSQMQ-UHFFFAOYSA-N 468.395 5.876 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c(Cl)c2)o1 409278237 FAKOJDDFEQPYCJ-UHFFFAOYSA-N 470.754 5.825 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409285447 XEAACITXZCOURS-OAHLLOKOSA-N 472.383 5.351 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c(Cl)c2)o1 409312082 JUFLNDYICUTUEM-UHFFFAOYSA-N 484.781 6.216 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1 409313987 JPDLWJCVEWWHTH-QRVIBDJDSA-N 465.958 6.086 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2)c1 409318011 UDOITSOPVHJFNR-SFHVURJKSA-N 490.401 6.134 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409355064 BJFUKKHFUVTBQO-XMMPIXPASA-N 491.661 5.247 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2cccc(F)c2)o1 1531162045 UGGRQEVWIUULDF-ZMFRSBBQSA-N 468.326 5.738 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccn1-c1ccc(F)cc1 1531208171 GKQWFMDWAJSYEW-WGARJPEWSA-N 467.342 5.269 30 40 JKEB Cc1cc(C(C)(C)C)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(C)c2O)c1O 2171432767 DSMXKMPGYURPLQ-GGUPIARYSA-N 462.678 7.159 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 676389 DJIDRBHPISXNBJ-HSZRJFAPSA-N 495.417 5.700 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 689414 INJPJMNVMVORDD-UHFFFAOYSA-N 477.895 6.032 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(I)o1 712193 NELXDCDMNRFPRC-JOCHJYFZSA-N 469.322 6.347 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)c1 2399530 GJFKHOUJBKTKCY-IBBHUPRXSA-N 473.540 5.399 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1Cl 2632947 FIYXXAJWWIBQII-UHFFFAOYSA-N 489.000 5.387 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(C(C)(C)C)cc1 3284603 WVUZHRNIVIVBFN-UHFFFAOYSA-N 485.997 5.721 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)cc1 4089346 FCRNKJVTOGUOID-SCMILFJUSA-N 473.623 5.912 30 40 JKEB Oc1ccc(Br)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 6473790 SYWSIZQDGBKLCO-ZVHZXABRSA-N 476.338 5.273 30 40 JKEB COc1ccc(-c2csc(N/N=C(/CC(=O)c3ccc(Cl)cc3)C(F)(F)F)n2)cc1 8694810 QYYJRJIMDRSBRG-ITYLOYPMSA-N 453.873 6.075 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)ccc1OCc1ccccc1Cl 8820844 HQXVWZABHGMSOH-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 8832423 PRSDEBMAYROYFY-CYBMUJFWSA-N 473.425 7.590 30 40 JKEB Cc1ccc(C(=O)Nc2sc(N/N=C/C=C/c3ccccc3)nc2-c2ccc(C)cc2)cc1 8867535 BPAWFFVEBXDOKB-RKUQBJHPSA-N 452.583 6.790 30 40 JKEB COc1ccc(Nc2nc(N/N=C/c3ccc(C)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 8872713 YZHCIPKPFSETQF-MFKUBSTISA-N 470.493 5.030 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 8951309 WJRJISVJZNKPPE-CNPYVQQSSA-N 452.964 5.175 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3F)sc2c1 9009175 KXASEPAKGFEDIK-HXUWFJFHSA-N 464.543 5.842 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C)cc3)sc2c1 9041204 NUFOCYLXQCJBBB-QFIPXVFZSA-N 474.538 5.688 30 40 JKEB C[S@@](=O)[C@H]1CCCC[C@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 9129353 KXSNCHSJSCYGPI-AEYCYMPSSA-N 468.669 5.493 30 40 JKEB O=C1/C(=C\c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 9262884 MKWBKTNNYMUMAJ-NMIPFIFRSA-N 451.567 5.209 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(Cl)c1)c1cccs1 9275676 HRMSMAMQHMHPAZ-SFHVURJKSA-N 470.934 5.933 30 40 JKEB COc1cc(/C=C/C(=O)c2c(-c3ccccc3)c3cc([N+](=O)[O-])ccc3[nH]c2=O)cc(OC)c1OC 9310889 RBKJZXJQEWZNDV-FMIVXFBMSA-N 486.480 5.025 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)cc1 9380689 MZRVEWIODZGGBJ-OAQYLSRUSA-N 471.406 5.636 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(SC(F)F)cc2)N(Cc2ccccn2)C1=O)Nc1ccccc1 9403436 CJYVKXYFHUGPRB-LXMSKGSXSA-N 498.580 5.557 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc(OC)c1OC 9731840 AQCNAOCTSCZTLO-QFIPXVFZSA-N 494.979 5.282 30 40 JKEB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccccc2Sc2ccccc2C#N)c2ccccc2)c1 12650214 GHWGPMXDCDDGKG-MUUNZHRXSA-N 492.600 6.863 30 40 JKEB CCOC(=O)Cn1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2ccccc21 14408477 WVTVBRBSKWBNPV-KCSSXMTESA-N 473.532 6.754 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cccc(C(C)=O)c1 16185234 FMTKSSLAIUBSSR-JXAXBCJLSA-N 472.035 6.317 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 19804604 YFSFBFLAURUIMF-DEOSSOPVSA-N 489.930 5.800 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)c2c1 35164180 LYZIXLDZUXGKGD-QHCPKHFHSA-N 492.984 5.712 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccs1 35164799 HZBRGBYFLVYGHR-QHCPKHFHSA-N 499.633 5.527 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(F)cc3)c2c1 35165004 RRAAZSAUVHXEJH-SANMLTNESA-N 484.527 5.445 30 40 JKEB CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2O)sc(C)c1-c1ccc2cc(OC)ccc2c1 38170877 PZUYCZJDHZXKRA-MZJWZYIUSA-N 490.537 6.426 30 40 JKEB Cc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2ccc(C)c(C)c2)cc1C 83295188 KSTXEOSFOFNOMR-SYAUIGDWSA-N 496.607 8.128 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)OC3 97949621 SDBYDNOVXXVIGI-UHFFFAOYSA-N 456.677 6.669 30 40 JKEB Cc1c(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc2n1CC(=O)O 98086361 GGADIOZIDWFRGE-BVRLNOCPSA-N 495.604 5.707 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(O)cc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201684 GLXBDGHNXFWENN-SLJQUXCSSA-N 459.596 6.269 30 40 JKEB CCCCCCCCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC 100307785 PANOTPXCDVWODN-UHFFFAOYSA-N 469.707 6.639 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCN3CCOCC3)C2=O)cc1 101016120 PRFUNAFPXIHHHL-ATJXCDBQSA-N 476.708 5.349 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 102542952 PMNAFTWSQHUSPT-IIHDFJPDSA-N 473.956 5.328 30 40 JKEB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(=O)Nc1ccccc1C#N 104699731 NHGOTHFCZNFEQC-UGDGIKRESA-N 493.588 6.229 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2[C@H](C)CC1(C)C 208313090 ILHXLASISKSNHL-QJMMLZNFSA-N 481.665 7.607 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408532357 ULFYCLCHVZRGRN-BKUYFWCQSA-N 495.944 5.727 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)S2)cc1 408753265 FZWUQFQAMZWNAM-BUVRLJJBSA-N 482.565 5.180 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408786777 NMDOWLNHAQHSDS-QUYTYNJFSA-N 475.408 5.185 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccccc3F)o2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408815513 ROESJIARBPISCV-MUFRIFMGSA-N 496.991 6.522 30 40 JKEB C#CCOc1c(Cl)cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OCC 408816948 UVBBHPSPTZWUNH-MUUNZHRXSA-N 486.011 7.213 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)S2)cc1 408965674 LJAAQNDFKWZWBA-WSDLNYQXSA-N 469.393 6.772 30 40 JKEB COc1ccc(OC)c(COc2ccc(-c3c(-c4ccc(C)cc4)cnc(N)c3C#N)cc2)c1 408983801 CRKCJZGHTZUKAG-UHFFFAOYSA-N 451.526 5.774 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1 409081274 PHVYVFXFVYNYDM-QCJXNBJVSA-N 493.412 5.949 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1Cl 409211526 OAVTYRLYRVQGQL-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C(=O)N1C(C)C 409213069 SCKFFPNAAIZZLW-XDTDMHIPSA-N 472.994 5.706 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409284207 UJVAIITZFBCMDF-UHFFFAOYSA-N 468.469 5.387 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)C)c2ccccc12 409319510 HKXVOXXZEGDOQC-INIZCTEOSA-N 479.422 6.399 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409351477 TWOSEQPXACPNRR-INIZCTEOSA-N 499.434 5.001 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 409375210 HEMZDSGLEZTKQW-ZMFRSBBQSA-N 459.329 5.570 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409402199 DLVRCVLRCHOYIU-MRXNPFEDSA-N 476.920 5.685 30 40 JKEB O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2c(F)cccc2Cl)C3=O)O1 575443268 RVKCVKXMLIDQLB-XHADFYDMSA-N 487.870 5.790 30 40 JKEB N#Cc1c(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCCCC2 862696 RPXJQDYZWUUNHH-MQSUGXTHSA-N 450.563 5.285 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1OC 1077311 UGVGOYZECDSZMY-XBBWARJSSA-N 484.552 5.802 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1 1411034 YYRNXJGGCXRWMK-AREMUKBSSA-N 484.527 5.527 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1ccccc1 2151521 WYJUNKWGNXYPOS-XMMPIXPASA-N 454.957 6.004 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1cccc(Cl)c1 2151550 FNYKWBINXSGSCR-DEOSSOPVSA-N 489.402 6.658 30 40 JKEB COc1cc(Br)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC 6077177 HOLXXBSSCUJNFT-AREMUKBSSA-N 492.413 6.929 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 6280727 QZEAIESAAANSEQ-UHFFFAOYSA-N 480.549 6.235 30 40 JKEB CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1cc(Cl)ccc1OC 8385123 CHZALJYYBBNSSZ-PAEYTKSYSA-N 466.390 5.291 30 40 JKEB COC(=O)c1c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)sc(C)c1C 8721693 VTYQTASPNXUJHR-FIEZSYLZSA-N 493.610 5.316 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 8896772 CJLSZWAQOKMXRY-JOCHJYFZSA-N 493.357 5.414 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 8973627 FJOPRNYDCKBXMJ-QFIPXVFZSA-N 458.514 5.835 30 40 JKEB Cc1ccc(C2=NN(C(=O)CSc3nc4ccccc4n3CCC#N)[C@@H](c3ccco3)C2)cc1 9120735 UUQJKRQIZRWJIB-HSZRJFAPSA-N 469.570 5.321 30 40 JKEB O=C(/C(=C(\S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1ccccc1Br 9403331 MWYGHPVILVQGJU-UHFFFAOYSA-O 478.338 5.389 30 40 JKEB COc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc(-c2nc3ccc(C)cc3s2)cc1 12406248 HRVBVKNYRYEUER-CHJTXLFJSA-N 481.621 7.034 30 40 JKEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(Cl)c(OC(C)C)c(OC)c3)c12 12681243 RARJGTVKOJLTPY-VAWYXSNFSA-N 463.965 6.129 30 40 JKEB N#CCn1c(COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)nc2ccccc2c1=O 13131258 SRYJCTYPZVAKRJ-UHFFFAOYSA-N 486.940 5.207 30 40 JKEB Cc1ccc([C@@]2(C(F)(F)F)N/C(=N/c3ccccc3)Oc3cc(Cl)c(Cl)cc3O2)cc1 13301708 IBKRPTGQFLWYFH-OAQYLSRUSA-N 467.274 6.766 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cc(Cl)cc(Cl)c3O)n2)cc1OC 13305382 ASIPLVZRFUVCKL-CCVNUDIWSA-N 495.366 6.286 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=N/N=C\c1ccc(-c2cccc(Br)c2)o1 16386253 HAIVHDDDWRVDJY-YVNNLAQVSA-N 473.124 5.247 30 40 JKEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)cc1C)O2 16741295 GWPGLTWHFBPZPZ-MYYYXRDXSA-N 466.493 5.259 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3c(F)cccc3Cl)sc2NC(=O)Cc2ccccc2)cc1 16753123 KEOAVBBJXGWTMS-RWPZCVJISA-N 478.980 6.538 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2cccc(C)c2)cc1 22536083 ZFYBVNLQOQNTJE-IERDGZPVSA-N 454.452 5.030 30 40 JKEB C=CCn1c(-c2ccccc2)c(NC(=O)OCC)s/c1=N\c1ccc(Br)cc1 27016044 GULCXEJFIQXMOD-ATJXCDBQSA-N 458.381 5.966 30 40 JKEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 32124901 XBILMMRLAANTFS-ZMOGYAJESA-N 450.907 5.300 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OC 101014553 OSLGCXUIZPMMPT-ATPAHOSSSA-N 451.610 5.109 30 40 JKEB CCCCCCCNC(=O)CCC(C(=O)NCCCCCCC)C(=O)NCCCCCCC 101674103 IPZXTPFOKKIPKE-UHFFFAOYSA-N 467.739 5.643 30 40 JKEB CCN1/C(=C2/S/C(=N\Cc3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102144422 NGMAZDQAWCYXEY-SMTACHQSSA-N 461.587 6.263 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)c1 102711007 NDUPBTNTJISWGX-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2cccc(O)c2)c1 102717574 MBWZYWQEIJAWOZ-COUQNMRISA-N 486.549 5.254 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 102881916 SXVOEJUDIMGBDW-NPJIAGGLSA-N 490.987 5.879 30 40 JKEB CO/N=C1\[C@H](O)C[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H]1C 104095660 BSFHYOMIEAKQTR-YPYVKSKCSA-N 471.770 7.861 30 40 JKEB Clc1cc(Cc2ccc(/N=C\C=C/c3ccccc3)c(Cl)c2)ccc1/N=C\C=C/c1ccccc1 104159197 GDJFHTNEKSKXAH-ZOOZEMEFSA-N 495.453 9.416 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)C34C[C@@H]5C[C@@H](C3)CC(c3ccccc3)(C5)C4)c2C#N)C1 104599142 UFIBGCAVTYTTBI-BZXQNOQTSA-N 488.653 5.764 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4C)NC3=O)cc2[C@@H](C)CC1(C)C 223534329 XVDCCJATQRAPSX-PXNCGERRSA-N 454.039 6.652 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 253529647 JWDDEDFQFOCWRN-GPJCFSEBSA-N 486.693 6.154 30 40 JKEB biogenic,in-vitro Cc1cc2c(cc1/C=C1\S/C(=N\c3cc(Cl)ccc3C)NC1=O)[C@H](C)CC(C)(C)N2C 260565756 KARFBQUEBBFJSD-OLIBUNOHSA-N 454.039 6.570 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)N2c2ccc(C)cc2)cc1 408531936 MWANQXJUYBNGKA-WITODYBWSA-N 490.628 7.691 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)N(c2ccccc2)C1=S 408730170 OHFXFSOSWHJCER-HKOYGPOVSA-N 498.604 5.394 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 408820339 WXZILQIKGHOGCP-IWIPYMOSSA-N 496.415 7.542 30 40 JKEB C=CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408844699 UQNMSKLKOBVIDH-JOCHJYFZSA-N 479.960 5.435 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408851786 NZUMGUBZCUXUCU-JZTPWKODSA-N 462.615 6.443 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc2ccccc2c1 408910970 MJBAKWNRVZBWQQ-KEIPNQJHSA-N 458.649 8.466 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OCC)c(OC)cc3Br)S2)cc1 408949695 BULKHVLLEOBPIC-YBFXNURJSA-N 477.380 5.147 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)c1C 408959723 DRWVCAZQWGHXMZ-CJUPBPKFSA-N 457.643 6.816 30 40 JKEB O=C1CCCC2=C1C(c1ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 409082125 RQZLWZJPDLULDQ-UHFFFAOYSA-N 498.457 6.107 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C/c2ccc(Sc3ncccn3)o2)sc2c1CCCC2 409095074 GPSBOFMSQOZPQW-JFLMPSFJSA-N 466.632 5.974 30 40 JKEB C#CCOc1ccccc1/C=C1/SC(=S)N(c2cccc(C(=O)Nc3ccc(F)cc3)c2)C1=O 409105767 OLMZMLYSVWSLSP-XQNSMLJCSA-N 488.565 5.496 30 40 JKEB COc1ccc(-n2nc(C(=O)O)c(/C=C\c3c4ccccc4cc4ccccc34)c(C#N)c2=O)cc1 409193895 HEAWJXRNZNYVGK-PFONDFGASA-N 473.488 5.288 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1NC(=O)c1ccccc1 409215804 AZPKESCKNLEWKJ-MOSHPQCFSA-N 450.951 5.034 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccccc1OCc1ccccc1F 409284757 VZXMSSWBIQLGBC-UHFFFAOYSA-N 489.506 6.410 30 40 JKEB CC(C)Oc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409304390 JXXROMHDKXNPGH-UHFFFAOYSA-N 457.917 6.133 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(F)cc2)c1 409321848 JVYJYHQPAHEBAL-UHFFFAOYSA-N 494.364 5.712 30 40 JKEB O=C(CO/N=C\c1cc(Br)ccc1OCc1cccc2ccccc12)Nc1ccccc1 409376284 WRQSXBHVHRIHIJ-NTFVMDSBSA-N 489.369 6.171 30 40 JKEB COC(=O)c1ccc(C)c(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)c1 409388303 TXYMKOSPMUJYAN-UVHMKAGCSA-N 454.885 5.342 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N\n3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c2C)cc1 1531114747 ADHUVIBPBNYOCI-MBTHVWNTSA-N 491.433 6.055 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(OCC)cc2)o1 1531278215 WPVHSOBDOROXSB-CVKSISIWSA-N 480.362 5.652 30 40 JKEB CC1(C)OB(c2cccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3Cl)c2Cl)OC1(C)C 1857794843 YWONMAYPLKAIPU-UHFFFAOYSA-N 475.030 5.259 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2Cl)o1 648660 SQYWXJNHSSTZHD-HSZRJFAPSA-N 459.901 5.182 30 40 JKEB CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 690509 PKKHMCPDQSLQQU-MNNSJKJDSA-N 495.598 5.892 30 40 JKEB C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3)c3ccccc23)ccc1C 718373 YENBEDCXFIZLGY-UHFFFAOYSA-N 456.571 5.039 30 40 JKEB Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C\c1cccc(OCc2ccccc2)c1 2325790 VMEQAFBUZVPSGB-MXAYSNPKSA-N 455.370 6.002 30 40 JKEB O=[N+]([O-])c1cc(/C=N/OCc2ccc(Cl)cc2Cl)ccc1SCc1ccc(Cl)cc1 3028633 OROIUERXUXEUOL-OPEKNORGSA-N 481.788 7.398 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(I)cc2)cc1[N+](=O)[O-])c1ccccc1 3089213 VFNUWWIIONQEQG-LPYMAVHISA-N 472.238 5.169 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)cc3O)oc2c1 3101015 HOZWJIDXTMQJOR-MZJWZYIUSA-N 473.326 7.282 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(OCc3ccccc3)c1)n1nc(-c3ccccc3Cl)nc1N2 8741853 WKFRNKRAZYBGNX-SANMLTNESA-N 482.971 6.200 30 40 JKEB COc1ccc2c(CCN/C(=N\C(=O)c3ccc(C(C)(C)C)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758513 QVQVULQGHRDFQI-UHFFFAOYSA-N 498.631 5.321 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)Nc1ccccc1 8951445 MLKCLQAUKLCQKO-RSFOSLOZSA-N 452.964 5.175 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 8996304 CFABRAFHUPZURQ-QHCPKHFHSA-N 498.560 5.428 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 9333765 ODDXIWMRMNBDGL-JOCHJYFZSA-N 491.341 5.190 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccccc2Cl)cc1 9358909 KJGAVTXLTACVSS-VKGTZQKMSA-N 472.972 6.269 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1 9482747 BGDFLQYZVZIHQG-NDEPHWFRSA-N 486.637 6.309 30 40 JKEB Cc1ccc(-c2csc3ncn(/N=C/c4cn(-c5ccccc5)nc4-c4cccnc4)c(=O)c23)cc1 9588348 ZCTLQZUEPALZJW-IBBHUPRXSA-N 488.576 5.563 30 40 JKEB Cc1cc(C)c(C#N)c(S[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n1 12368068 ZVUZTKGUQXGNGW-HXUWFJFHSA-N 475.923 6.714 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)cc1 14008660 WEZNILCWRYXIQV-YDZHTSKRSA-N 472.639 6.106 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1 14273296 AKVIDMJLTIGOCC-JIIJFUIFSA-N 465.018 7.336 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 16044006 OEMPTZRCELRMOR-LJAQVGFWSA-N 497.547 6.813 30 40 JKEB CCOc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 18197564 YFLPAOFLOIYWEN-MRDQGFSESA-N 461.583 6.122 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1 18212470 KHIYDTVPGDTEBQ-RCRUUEGKSA-N 465.597 6.063 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(C)cc4)c3C)C2=O)c2cc(OC)ccc21 28182568 LFJYQVVUCCGVFJ-VYYCAZPPSA-N 453.538 6.482 30 40 JKEB O=C(/C=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccc(/N=C2\NCCCS2)cc1 33397411 KOVCFVXVXIMGIL-OQFOIZHKSA-N 477.571 5.146 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 33632441 CYUHEBIHHGBVRO-RUMWWMSVSA-N 474.608 6.696 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 35164528 UHMAHPAOAFBPDB-RUZDIDTESA-N 483.052 6.211 30 40 JKEB COC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1 59500682 IZILWPZEVFXMDL-MZJWZYIUSA-N 479.941 6.320 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Br)c3)o2)S/C1=N/c1ccccc1 96624416 IBOYNAHOWKMFPE-YMERHICUSA-N 487.806 6.986 30 40 JKEB O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)c(F)c1 98072784 LTLXNLZWCWMMRK-UHFFFAOYSA-N 466.172 5.427 30 40 JKEB Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2ccccc2)N(Cc2cccnc2)C1=O 100314809 QKGNRCWCYGMIIN-XJBRANNNSA-N 470.598 5.031 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1Cl 100329362 DMXHSDJBELNJJL-BTGSRNBQSA-N 466.990 6.915 30 40 JKEB O=C(Nc1ccccc1)C(=N/Nc1ccc(C(F)(F)F)cc1)/N=N/c1ccc(C(F)(F)F)cc1 100406400 HKCXEZGKSNVPLS-ALZZSFMSSA-N 479.384 6.872 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cc(C)ccc3C)C2=O)cc1OC 101011273 XUUJZJMSWCTNAB-BWAHOGKJSA-N 483.699 7.457 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)o1 102486764 DEPNLMWYCZPRPN-MOBKVPTQSA-N 476.529 6.087 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 102519369 ALGQIIYHDWOYSK-NHFXJNLRSA-N 496.541 5.140 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)c1 102702854 RINVAGNLWMZZJL-BUANBSPESA-N 470.550 5.548 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 110262334 HBJBNHDGEMUDKZ-PGMHBOJBSA-N 484.980 5.754 30 40 JKEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC(C)(C)CC(C)(C)C)S1(=O)=O 224571510 XJBQNSDRHFYRKG-UHFFFAOYSA-N 452.620 5.113 30 40 JKEB CCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 408539595 IKBBGISSEBPTRV-UHFFFAOYSA-N 486.052 6.741 30 40 JKEB COc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2)c(OC)c1 408542620 MPBLKBHYKIIQOE-UXHLAJHPSA-N 493.003 6.313 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OCC)c1OCc1ccc(Cl)cc1Cl 408597423 ZFSLRWSDDIAMGL-WCMJOSRZSA-N 495.406 7.122 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 408738439 KRQCQMXGTMEVDS-ZDLGFXPLSA-N 463.773 7.107 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(Br)cc1 408782784 JPBCWRWFNGURSL-NDENLUEZSA-N 486.822 6.402 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 408809559 HBIHEUWXIBKGOS-WJDWOHSUSA-N 450.741 5.908 30 40 JKEB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 409017779 VUXAAEMCQNOYMQ-BUESGFEBSA-N 461.370 6.279 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)ccc1OCC#N 409082977 UDXRVTPONGRDEP-DISDYRDVSA-N 455.967 5.511 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Cl)c1OC 409089870 KTUGNYQBKSXEAV-GUYNSBPLSA-N 464.974 6.556 30 40 JKEB C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 409144213 IXEOBHXCKIFECW-KRWDZBQOSA-N 454.762 5.466 30 40 JKEB FC(F)(F)c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1 409202132 PBONOZIPAOVSMA-STBIYBPSSA-N 499.541 5.577 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1 409226692 RFWAIKSFMRRNAB-UHFFFAOYSA-N 457.526 5.141 30 40 JKEB C=CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21 409237927 JLQDAEUPJDNARE-UDWIEESQSA-N 451.935 5.156 30 40 JKEB CC[C@H](C)Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409276320 PRGLHIPXSQPPEP-KRWDZBQOSA-N 465.475 6.142 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O 409285264 WBKKRGKLIKWSAD-UHFFFAOYSA-N 495.278 5.613 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br 409307267 UHSGPOBSRKMMPS-UHFFFAOYSA-N 487.357 5.520 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCCCC2)cc1 409323933 QFZUREUTAGYFLV-UHFFFAOYSA-N 493.449 6.079 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)CC)c2ccccc12 409325993 FIHYLNWUJZNUHD-INIZCTEOSA-N 479.422 6.228 30 40 JKEB O=C(COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccc(F)cc1 409403342 LCWSKLGETMGBBT-UHFFFAOYSA-N 492.510 5.102 30 40 JKEB CC(C)c1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)cc1 2234514 QOHMMKOEXRTHSW-KCSSXMTESA-N 486.579 5.543 30 40 JKEB CC1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1c1ccc(Cl)cc1 3418867 SVKDHBVKNVAMIH-HSZRJFAPSA-N 451.353 6.730 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Oc2ccccc2)c1 4764966 PITWDGFWPAQRPW-WQWSHVPRSA-N 489.568 5.044 30 40 JKEB CCOc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c(C#N)cc2c1 6134241 TZUXNTKTXXQCIN-UHFFFAOYSA-N 469.591 6.427 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccco2)c1 8384276 LGOHRKLULCIDJQ-DEOSSOPVSA-N 459.498 5.022 30 40 JKEB CCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCC)cc2)cc1 8453727 SWQLMODHYGEXNO-DEOSSOPVSA-N 454.651 8.383 30 40 JKEB biogenic COc1ccc(/N=C2\S/C(=C/c3nc4ccccc4n3C)C(=O)N2c2ccc(OC)cc2)cc1 8869990 GVZHFGDWABNSPO-BVGVAWRYSA-N 470.554 5.399 30 40 JKEB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2C2CCCCC2)cc1 9126396 YLRJXXADEGGSJU-SANMLTNESA-N 465.667 5.648 30 40 JKEB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1OCc1ccccc1C#N 9296205 GKBRSSDTAJISIG-XKZIYDEJSA-N 489.984 5.404 30 40 JKEB COCCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccc(C)c1 9789239 OAZVQJGCGOWEMR-QGZVFWFLSA-N 495.674 5.221 30 40 JKEB O=C(O)c1cc(N/N=C\c2cc(Br)ccc2OCc2ccccc2F)ccc1Cl 9833648 FFZJWUOXBXKKBP-GATIEOLUSA-N 477.717 5.965 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3Cl)C4=O)c2c1 11869101 MERNNVIZKJUKQL-MSXFZWOLSA-N 474.896 6.629 30 40 JKEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1ccc(Cl)cc1Cl 12347037 SDFWUDFNTABZRO-LJQANCHMSA-N 454.357 6.085 30 40 JKEB C=CCN(C(=O)CSc1nncn1CC=C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 12846149 CZMLJKJPCLMGSI-UHFFFAOYSA-N 466.419 5.206 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(C)s2)c1 13109513 YPEVLNJIUHIIKN-UHFFFAOYSA-N 481.521 5.104 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 14133372 FEGGWQKARIEZOD-UHFFFAOYSA-N 456.999 5.298 30 40 JKEB CC(C)(C)c1ccc(-c2nc(SCc3ccc(Br)cc3)nc(O)c2C#N)cc1 15859787 NLVCVQFWBUQJPT-UHFFFAOYSA-N 454.393 6.073 30 40 JKEB Cc1cc(C)c(C(=O)/C(=C(/S)Nc2cccc(Cl)c2C)[n+]2ccc(C(C)(C)C)cc2)cc1C 15911542 NKQOPOYGZRYGAL-UHFFFAOYSA-O 480.097 7.210 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 16699804 WMDMPEKDDRTELQ-DEOSSOPVSA-N 461.489 5.233 30 40 JKEB CCOc1ccc(C(=O)C/C(=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(F)(F)F)cc1 16949143 KXTROVDIDCFUBT-XHPQRKPJSA-N 478.452 5.720 30 40 JKEB Cc1ccc(O)c(/C(=N\CCCC/N=C(\c2ccccc2)c2cc(C)ccc2O)c2ccccc2)c1 17140838 JDNTVZJTGRMDDX-IUQQBYGBSA-N 476.620 6.870 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2)cc1OC 18154859 RAFBYHAWWPKEAX-CLYVBNDRSA-N 460.961 6.337 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(Cl)cc1 28615354 QYZAULHSZHKRAR-MUDXAEFUSA-N 478.470 7.158 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)s1 33797902 IRGODGYMQSCMQS-YGYOWTAOSA-N 450.372 6.085 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 35361174 VHSUWQHYYVDVEW-NPCISQTESA-N 486.674 5.963 30 40 JKEB C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(OC)cc2)cc1 96115447 QCBMWBOCEYCUSR-SHQCIBLASA-N 483.520 5.288 30 40 JKEB biogenic CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1ccc(Oc2ccccc2)cc1 100149808 IOWKBSFUPZJFQI-WEMUOSSPSA-N 498.524 5.701 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(O)c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201233 JQEDHHDCPGKHAY-SLJQUXCSSA-N 459.596 6.269 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)[C@H](C)CC)C2=O)cc1 101014830 TVGBEGBNYIJFAJ-ZCIDVOINSA-N 463.665 6.126 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccs3)sc2c1 102718933 DJBFPXXVDIFVMF-SELCWUDQSA-N 452.582 5.608 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccs1 118918635 GHNHRYJACXZOME-FTIQDDARSA-N 483.674 5.588 30 40 JKEB C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)s1 225621961 JKLMHPAGRLLFIF-UHFFFAOYSA-N 495.051 5.140 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 408596718 UXQXEDDJLBTMFK-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB CCOC(=O)Cn1c(C)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408818247 PFNSORIQFZGMBS-HKBQPEDESA-N 492.619 6.976 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OC)c1OCc1cccc(C)c1 408854847 AIRHEUCJCZLBGF-JXKYSLRESA-N 450.604 5.623 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S1 408873125 NHLYLFAUOXWCDI-FBHDLOMBSA-N 482.949 5.556 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cccc(OCC(=O)O)c2)S/C1=N\c1ccccc1 408875572 KENFXLAVJSOKQX-CWIWSTDYSA-N 450.560 5.333 30 40 JKEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N([C@H](C)c2ccccc2)C1=O 408909264 GYPIEBOAUMEEPB-ITRMJOCCSA-N 464.590 7.214 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc(Cl)c1O 408911160 YWFSDINXMKRFRV-AQBZCYANSA-N 479.001 6.291 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(Cl)c1OCC 408945576 WTEIJNBJXHCDEH-PODFCCBWSA-N 487.043 8.023 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1 408966709 QBDPJTXPSRRAQV-LPYMAVHISA-N 497.389 6.367 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1OC 409092900 WRIUGIZGACPADB-ZQUZUHTASA-N 493.028 6.420 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccccc2)N(CCCc2ccccc2)C1=O 409102446 ZQBSQNMUNGTISD-QCQKYHKLSA-N 477.029 6.976 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Cl)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409200687 JSIIBPANIPWHND-LUOAPIJWSA-N 469.246 7.772 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S/C1=N/c1ccc(F)cc1 409224622 ILHWHAQWXOYXBX-HCNWTGQWSA-N 471.351 6.472 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409247160 GQPJJEGNCOZMSZ-BUVRLJJBSA-N 472.516 5.235 30 40 JKEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)C 409281489 MOIMWPMMCZBJRD-UHFFFAOYSA-N 492.801 5.443 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC)c2ccccc12 409310822 BZVZQYVXEXZHEJ-HNNXBMFYSA-N 465.395 5.838 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(O)cc2)c1C 409318986 ZJECNEXKGARRPB-UHFFFAOYSA-N 479.378 5.107 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@@H](C)CC)ccc2ccccc12 409321745 HGMUSWAOJVOIRY-KRWDZBQOSA-N 492.417 6.324 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409350493 TXXQNDVBRATZCQ-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccccc3OCc3ccccc3)c(C#N)c2-c2ccc(C)cc2)cc1 409363975 VVSYAZRJCVRGGS-XICOUIIWSA-N 482.583 8.432 30 40 JKEB COc1cc(Br)cc(/C=N/c2cc(-c3nc4c(C)cccc4o3)ccc2C)c1O 3043815 KJXLFFWXPBVOOY-BRJLIKDPSA-N 451.320 6.339 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 5918707 RDFDYWZONGASSH-UZTOHYMASA-N 498.579 5.362 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br 6137179 YQXOYVWECIUQKK-HSZRJFAPSA-N 495.417 5.700 30 40 JKEB O=S(=O)(CN/C(=N\C(=S)Nc1ccc(Cl)cc1Cl)c1ccccc1)c1ccccc1 6155200 YIESKTLZGGEPCV-UHFFFAOYSA-N 478.426 5.158 30 40 JKEB C/C(=N\C1CC(C)(C)NC(C)(C)C1)c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O 8973217 PUXUBCJGURNBAT-OGLMXYFKSA-N 473.646 5.973 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 9066010 NKZKNXDHACQPRX-QFIPXVFZSA-N 490.968 6.050 30 40 JKEB Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(Br)cc1 9196506 YBBYNVNKMBFSNU-BHGWPJFGSA-N 451.195 6.287 30 40 JKEB Clc1ccc(COc2cccc(/C=N/NCc3c(Cl)cccc3Cl)c2)cc1Cl 9197001 HLZUFXGOLYAYOP-KBKYJPHKSA-N 454.184 7.003 30 40 JKEB CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCc1ccc(OC)cc1 9309892 PMJQLVFWKMDOGM-HSZRJFAPSA-N 473.621 5.011 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc4ccccc34)c2C#N)C1 9434886 UCDWLEKSBZCMIH-QGZVFWFLSA-N 461.656 6.441 30 40 JKEB O=c1oc2c(Cl)cc(Cl)cc2cc1-c1cnc(N/N=C/c2ccc(Br)cc2)s1 12577076 UGNCQHUSZDCJSZ-KTZMUZOWSA-N 495.185 6.432 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1)c1ccccc1Cl 12641968 YGVUYGRJHUXOIC-JOCHJYFZSA-N 482.319 5.548 30 40 JKEB N#Cc1ccnc(N2CCN(C(=O)c3oc4ccccc4c3CSC3CCCCC3)CC2)c1 12858117 YCMUMBPKPSCXNR-UHFFFAOYSA-N 460.603 5.228 30 40 JKEB C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1 12955619 GQTZRDOQKSLMFS-YPXUMCKCSA-N 457.239 5.482 30 40 JKEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccccc1Br 13301638 WEWURJBSZXNFFT-CLCOLTQESA-N 471.152 5.056 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(C)c1 13424078 JOTWDAASGRSOFM-GOTYSUTNSA-N 460.397 5.046 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567819 RLSFLTOPWPIKJG-INIZCTEOSA-N 453.510 5.015 30 40 JKEB CCN(CC)C(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)c(OC)c2)c1C#N 13739520 LDBXCDBMVTUSQU-UHFFFAOYSA-N 467.616 5.326 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccco3)c2c1 15920448 PHEFLGBOWQRDNR-HSZRJFAPSA-N 476.916 5.244 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 16732545 SVPVMIKJMDXNIL-SANMLTNESA-N 482.580 5.722 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN(CC(C)C)CC(C)C)C1=O)cn2C 28182441 ZLRZQFAKPQVGFC-RAWMCFOBSA-N 462.590 5.623 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1c(C)cccc1CC 33726241 VSXWERJHIKELJS-UHFFFAOYSA-N 450.608 5.262 30 40 JKEB CCOC(=O)c1c(-c2ccccc2)csc1N/C=N\[C@H]1C=C(C)N(C)N(c2ccccc2)C1=O 95482115 AMAHUZCRWDWFBG-QFIPXVFZSA-N 474.586 5.198 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)c(C)c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201093 RQTGZELGNFDLFV-GZCDXWOBSA-N 471.651 7.181 30 40 JKEB CCCCCCNC1=C(c2ccccc2)C(=O)C(NCCCCCC)=C(c2ccccc2)C1=O 100314475 GDWOYOLHJUPGQK-UHFFFAOYSA-N 458.646 6.301 30 40 JKEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 100822197 QVENJAPXZCLLRJ-OLFWJLLRSA-N 474.582 5.363 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(Cl)c3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102144388 OWEZBMDPQBPSND-RMEKRLHFSA-N 482.005 7.048 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102401840 ISNHSSBBHYNEQR-CZNAVJSXSA-N 469.537 5.203 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 102493325 GNERAGMQUSLPQX-MOBKVPTQSA-N 458.514 5.679 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102531144 COPTZYDNJJYDRP-NPJIAGGLSA-N 496.632 6.837 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 102771036 QBZOMMJDNVCOHM-IIHDFJPDSA-N 473.956 5.328 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(Br)cn2)cc1 102802834 DETWFSJXFWPFPY-YDJIHCHBSA-N 499.748 5.132 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102857154 KAECQKCDAJFPEQ-JBCNATCCSA-N 460.486 5.070 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1 102927091 FNSUSEHEZUASNP-MOBKVPTQSA-N 492.503 5.600 30 40 JKEB CC1=CC(=O)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](C)[C@@H]1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 245240122 OIEKVVDJPPURMU-JXMDSVDJSA-N 488.709 6.392 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1 408527587 AYRPPSDPXWNTNX-MTJSOVHGSA-N 499.375 6.162 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cn(Cc2ccc(C)cc2)c2ccccc12 408787628 CVTLCEAMEZRVAL-HHHXNRCGSA-N 474.560 5.739 30 40 JKEB CCOc1ccc(Cl)cc1/C=N/c1sc2c(c1C(=O)Nc1cc(C)cc(C)c1)CCCC2 408818809 PAELOBOZTKYKOG-RWPZCVJISA-N 467.034 7.299 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2cc(Br)cc(Cl)c2O)sc2c1CCCC2 408845452 GXSPGHWFWFPQEN-ROTLSHHCSA-N 489.822 6.751 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 408853076 YKZDGOQAMKORET-JMIUGGIZSA-N 486.380 5.991 30 40 JKEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCc1ccc(Cl)cc1 408900053 SMELZBHORBCCEX-FSJBWODESA-N 456.842 5.190 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1ccccc1 408909476 UMTNPOKBSGXIRV-PIDRKRQWSA-N 463.002 6.933 30 40 JKEB C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C(=O)N1C 408930220 UHCPSJWISHUWDW-ODJLBJFPSA-N 496.224 5.323 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)c1C 408961425 SUDQLEXCAFEVFA-FZFZTRJPSA-N 473.642 6.215 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)Nc4ccc(C)cc4)c4ccccc34)S2)cc1 408962061 PLGUTXNFRUFXPV-MFKUBSTISA-N 496.592 5.489 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OCc1ccccc1 408967973 YHSSKJIJVZFSEG-FYJGNVAPSA-N 485.392 6.473 30 40 JKEB Brc1cccc(-n2cccc2/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 409009683 BJAVMBGONAZPPQ-RDRPBHBLSA-N 459.431 7.458 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N\c1cccc(C(=O)O)c1 409060830 YKMOCLKMOILLMN-DXNZBDRBSA-N 476.510 5.055 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1OC 409092092 SYOBCUJYBMLRND-DHEUOCGHSA-N 491.440 6.827 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1cccc2ccccc12 409113205 DWWIAXFMJFCURK-UHFFFAOYSA-N 467.609 7.557 30 40 JKEB Cc1c(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(Cc4cccnc4)C3=O)o2)cccc1[N+](=O)[O-] 409154131 FXDRZXXTMRHGTL-BFCUSEMNSA-N 496.548 6.362 30 40 JKEB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)o2)c1 409241008 MUKCEJYZPFTCBG-CIAFOILYSA-N 466.946 5.895 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl 409283642 RJJQESCFZMGDSW-INIZCTEOSA-N 499.920 6.795 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409292751 VDCSETGPLINCCZ-UHFFFAOYSA-N 498.882 5.266 30 40 JKEB CC(C)(C)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409303235 MNNIMXIHRNNHIO-UHFFFAOYSA-N 496.523 6.025 30 40 JKEB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)c1 409360543 QVIBMAZCGFHOLR-WSDLNYQXSA-N 457.511 5.110 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409405080 SOIDVRYNLJCGJH-UHFFFAOYSA-N 459.933 5.563 30 40 JKEB C/C=C1/C[N@@+]2(CC(=O)c3c(C)n(C)c4ccccc34)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524730263 BQIIVVMMTDJRBU-UZOVNBMGSA-O 478.616 5.704 30 40 JKEB biogenic CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 648500 QYQMXLBPSRINPT-OSKSLMEKSA-N 489.612 5.716 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(Cl)c1 2419185 GDCXSRAGYGYUCY-UHFFFAOYSA-N 475.980 5.916 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(Cl)c1 2450786 YYKFOYGUEIRNDA-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F 3241937 BHOHTHARNCPIDR-UHFFFAOYSA-N 456.445 5.524 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccc(C)c(C)c3)n2)cc1 6246192 AZNGLAFXIIFNOP-JOCHJYFZSA-N 477.633 7.332 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3ccccn3)n2)cc1 8814613 HOBRBONCZYXGAQ-UHFFFAOYSA-N 482.565 5.430 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCCCC)cc2)cc1 8838122 MRXBBHPIMNPLJM-YTMVLYRLSA-N 454.570 6.673 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OCC)n1 8916157 XEMQTGGCWOTYRP-UHFFFAOYSA-N 474.007 5.874 30 40 JKEB CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc(F)c3)C2)[C@@H]1c1ccccc1 9057607 DQBRIMTWTHAEMZ-RCRUUEGKSA-N 468.572 6.772 30 40 JKEB N#Cc1cccc(COc2ccc3ccccc3c2/C=N/NCc2c(Cl)cccc2Cl)c1 9197704 JHBVGBBECDRUSJ-FJEPWZHXSA-N 460.364 6.721 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 9334341 JEWPLAGAYNIPTA-IUKMQXEJSA-N 478.633 5.065 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1Cl 9480196 BHXSREAGOFUQEZ-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB O=C(/C=C/c1ccc(F)cc1)c1ccc(/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1 12360355 HRAGALYOKPWTLM-RQWBJAGISA-N 499.541 7.845 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1O 13549130 LSZAFQHAQJGAQZ-CCVNUDIWSA-N 478.335 7.033 30 40 JKEB Cc1cc(C#N)c(SC(C)(C)C(=O)Nc2cccc(Cl)c2Cl)nc1-c1ccccc1 13578786 UZTPBRWVAUYZIH-UHFFFAOYSA-N 456.398 6.745 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 13842928 VPHBGNZFAFETRL-UHFFFAOYSA-N 456.999 5.551 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1 14008693 STDUUNUDMPREMM-GZTJUZNOSA-N 459.314 5.584 30 40 JKEB CCOC(=O)c1n[nH]c(/N=C/c2cc(Br)cc(Br)c2O)c1-c1ccccc1 15135236 STPHZVVYQZCJKI-LSHDLFTRSA-N 493.155 5.235 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccc(OC)c1 16789112 JUNDLVWLKHDXCG-UHFFFAOYSA-N 486.597 5.450 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(Cl)cc1 20229329 FNCLJUXRLZYYNC-QFIPXVFZSA-N 491.415 5.312 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 20232140 FLHUWBWXTFBWEV-MUUNZHRXSA-N 498.623 5.494 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccccc1C#N 59135528 XONFCBVMMJPUTH-BUVRLJJBSA-N 481.483 5.512 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3ccccc3OS(=O)(=O)c3ccc(C)cc3)n2)cc1 59387362 CLFCTABFGNZRHJ-MFKUBSTISA-N 463.584 5.641 30 40 JKEB CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=C\Nc1sc2c(c1C#N)CCCC2 100148463 NNXFLJAJJVKRNG-ZROIWOOFSA-N 465.793 6.177 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1 102523974 GLSDJESHTTYGAC-YDJIHCHBSA-N 464.905 5.715 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102884141 VMWGITFZTRXDSC-NPJIAGGLSA-N 482.605 6.663 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102894773 QRTLTUCCKDGINS-CJJGVWJISA-N 483.564 5.377 30 40 JKEB CCOc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(Cc2ccccc2)C1=O 102929236 WKFYMNYWQQRSOP-YGKZTHBJSA-N 459.571 5.246 30 40 JKEB Cc1nc(C2=C(N)N(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CC2=O)sc1C 105598871 ULCIZPKXBYEOTI-GHPJVDHGSA-N 477.718 6.106 30 40 JKEB O=C(CO/N=C\c1ccc(OCc2ccccc2)c(Br)c1)Nc1ccc(Cl)cc1 108088062 TVYNDXXYZHBCJL-MXAYSNPKSA-N 473.754 5.671 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)ccc1Cl 108914197 BZNQGBRMSYDCSK-ORGXJRBJSA-N 491.028 5.415 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)[C@@H]1C[C@H]31 226669140 KZFCFRZONSOCFZ-JFIQNARCSA-N 490.390 5.383 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 253498760 QGJZLNKBHJESQX-DTSWYVJTSA-N 456.711 7.090 30 40 JKEB biogenic,in-vitro COc1cc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1C#N 408565597 CLVPTQBJUGZWRI-OAQYLSRUSA-N 461.905 5.689 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c2ccccc21 408813144 PRORAXQOEZUBNF-NDENLUEZSA-N 498.402 5.167 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\S[C](Nc2ccc(Cl)cc2C)NC1=O 408820757 ZSNDEZIJNGTDOO-UHFFFAOYSA-N 462.776 5.186 30 40 JKEB Cc1ccc2[nH]c(-c3ccccc3)c(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)c2c1 408998057 HVWFWOJMQPYCLI-BIZUNTBRSA-N 495.692 7.897 30 40 JKEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)SC1=Nc1ccccc1 409019900 KTUSBNREISNHOD-DMEHKQLVSA-N 451.979 5.690 30 40 JKEB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)N(C)C2=S)cc1 409030349 FQWFAWJWDGDDJD-JLPGSUDCSA-N 469.566 5.140 30 40 JKEB CCCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 409043608 SAHTWICYGUGHQG-UHFFFAOYSA-N 477.428 7.182 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409072646 KDHYGDZIVSDIOO-WOJGMQOQSA-N 464.768 5.904 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)cc1Cl 409094823 GJOBMMYQUFRZAV-KIBLKLHPSA-N 481.723 5.984 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1OCC 409205473 NMHKSLAMDXFDFI-LDADJPATSA-N 493.448 5.368 30 40 JKEB Cc1ccc(/N=C/c2c(OCC(=O)Nc3ccc(C)c(Cl)c3)ccc3ccccc23)cc1Cl 409208641 DDJLYPBTKVIMIS-FJEPWZHXSA-N 477.391 7.532 30 40 JKEB Cc1cccc(Cn2c(C)c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c3ccccc32)c1 409285839 OVCHDXRHRLMPIE-UHFFFAOYSA-N 488.635 6.946 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(O)c(Cl)c2)cc1C(C)C 409295158 DAGOOTNYHMTPGX-UHFFFAOYSA-N 496.394 6.399 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@H](C)CC)ccc2ccccc12 409300064 UHDTXSCPABTLEN-MRXNPFEDSA-N 478.390 5.934 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(C)c1 409302936 HJGMTDHCLOKMGZ-UHFFFAOYSA-N 476.374 5.491 30 40 JKEB C#CCOc1cccc(C(c2c(-c3ccc(C)cc3)n[nH]c2O)c2c(-c3ccc(C)cc3)n[nH]c2O)c1 409370577 BGBWLXSNTPURIT-UHFFFAOYSA-N 490.563 5.687 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2C#N)cc1 663837 ADXGUXVUTSMXJO-UHFFFAOYSA-N 487.459 5.107 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1 679211 HRYYTBSBUBDMRZ-NIYFSFCBSA-N 493.625 5.350 30 40 JKEB O=[N+]([O-])c1cccc(/C=C/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c1 3025703 SKRFFBBNBKHGMO-KMNHIJHVSA-N 495.276 6.423 30 40 JKEB Oc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1 3087008 PWFPOUNQILACFG-FOKLQQMPSA-N 474.685 6.209 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)C3CCN4CC3)o2)cc1 3662642 XSZGQWGYNQNGMB-LQKURTRISA-N 459.571 6.285 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)OC3CCCCC3)c2C#N)cc1 6246029 AVUNYTXQALAGJM-UHFFFAOYSA-N 472.610 6.572 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 8383914 FUIBZUNBGGTVCK-WINIVTDRSA-N 499.563 5.417 30 40 JKEB CC/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 8451760 LFYHUBGFGGANAN-MXJLDLDKSA-N 459.369 5.020 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8741037 BEDQLTAIPKMYKP-DEOSSOPVSA-N 456.542 5.166 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2Cl)[C@@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@@H]21 8763993 NVXOKMDYLFXBHI-SDHSZQHLSA-N 453.904 5.763 30 40 JKEB O=C(/C=C/c1cn(C[C@@H](O)CNCCc2c[nH]c3ccccc23)c2ccccc12)c1ccccc1 8771587 UEBFAQRPQMPMAJ-MIFWMJNYSA-N 463.581 5.212 30 40 JKEB Cc1ccccc1C(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 8781755 OJLBRMIDNJUJCQ-UHFFFAOYSA-N 467.572 7.303 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 8821071 YLHSRRVPNWISAL-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB CC(C)(C)c1ccc(-c2nc(SCC(=O)N3CCCc4ccccc43)nc(O)c2C#N)cc1 8844195 RUILKTSSKQRMMZ-UHFFFAOYSA-N 458.587 5.090 30 40 JKEB Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Sc3nc4ccccc4s3)=C2)cc1C 9030589 JXXHRWGCWSKNMY-LFVJCYFKSA-N 454.598 5.166 30 40 JKEB C=CCc1ccc(OCCOc2cccc(/C=C3/N=C(c4ccccc4)OC3=O)c2)c(OC)c1 9137277 BJAQQRNPSZESQU-HKOYGPOVSA-N 455.510 5.226 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9233522 WDQXUMAFXYOFRM-ZHHPLPSFSA-N 485.024 5.020 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(F)cc1 9462185 PZERWVUMNYBKQJ-SANMLTNESA-N 489.543 5.328 30 40 JKEB CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 9556356 HXSQFMRZQXTRJC-UHFFFAOYSA-N 487.503 5.777 30 40 JKEB COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(NC(=O)c3ccccc3Cl)c2)cc1 9631923 QBDADUSFGJZJDA-AFUMVMLFSA-N 463.950 5.404 30 40 JKEB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1 12564461 UKSODILNOHCJNQ-XMMPIXPASA-N 480.923 5.578 30 40 JKEB N#Cc1c(-c2ccccc2F)cc(-c2ccc(Cl)cc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O 13574098 VWLRKLDOTILICI-UHFFFAOYSA-N 489.915 6.952 30 40 JKEB C[C@]1(C(=O)c2ccccc2)[C@@H](c2cccc(Br)c2)[C@@]1(C#N)C(=O)NC1CCCCC1 14944504 GGPNKKQYLMBZMM-SDUSCBPUSA-N 465.391 5.394 30 40 JKEB Cc1ccc(C2=N/C(=C\c3ccc(/C=C4\N=C(c5ccc(C)cc5)SC4=O)cc3)C(=O)S2)cc1 16292164 VSWKJSAJVRXDSK-MPKYGIEOSA-N 480.614 6.426 30 40 JKEB COC(=O)c1c(/N=C/c2cc(/N=N/c3cccc4ccccc34)ccc2O)sc2c1CC[C@H](C)C2 18193801 YUUXQZXQKLNIFD-AQDUVSKKSA-N 483.593 7.684 30 40 JKEB COc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3ccccc3S2(=O)=O)cc1 32984208 MWBIJIFCZUAMBE-UHFFFAOYSA-N 460.338 5.652 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccc2)c1 35163947 CFIIYHPLZLGKEA-SANMLTNESA-N 482.536 5.006 30 40 JKEB COc1cc(/C=N/c2ccc3ccccc3c2)ccc1OC(=O)c1sc2ccccc2c1Cl 59500690 KCAREWIFLRFZRP-MUFRIFMGSA-N 471.965 7.686 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 97953086 VZQXJNBYPXIGPO-UHFFFAOYSA-N 469.511 5.875 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 100043079 ITPKQVFBLQIXLT-UHFFFAOYSA-N 450.063 5.718 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc4ncccc4c3)c2-c2ccccc2)cc1 100477787 BZWJPVFVQYXRPK-PPOKSSTKSA-N 494.554 8.018 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc12 100821954 QTGZYKSUKREUOP-UHFFFAOYSA-N 471.619 6.594 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102514462 GUOZUKOIHDXJRK-ZHHPLPSFSA-N 488.540 5.769 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)sc1C 102875939 OEQNGQMLMXORDZ-GHNGSUTGSA-N 459.354 5.693 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102878979 AAWQICWMNRBFHK-FGEDTZIGSA-N 497.591 5.463 30 40 JKEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3Cl)c3ccccc13)[C@H]1C=C[C@H]2C12CC2 253576072 VJLVDEFALQSOHI-NUEJXAGGSA-N 490.390 5.528 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 408575227 HPIDIDKLLIVLRZ-UHFFFAOYSA-N 482.319 5.482 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1cccc(C)c1 408594162 SPKXWDIUXPPRIK-MZJWZYIUSA-N 465.347 5.768 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)S1 408854971 BNNXWSGYJWCMLM-QFEZKATASA-N 472.013 7.101 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12 408894602 JUBOOKIRSOOUFL-UHFFFAOYSA-N 470.657 7.186 30 40 JKEB N#Cc1ccc(/C=C2\S/C(=N\c3ccc([N+](=O)[O-])cc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 408937419 QQIYCAVUQGWSOW-IWHAWPLNSA-N 493.548 5.794 30 40 JKEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc(Cl)cc1 408954608 UAGMZYFUMWDKHC-AQINLTQESA-N 476.577 5.692 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc5ccccc5c4)c(OC)c3)S2)cc1 408962999 XBFOBAFDSWPOHN-WPWMEQJKSA-N 496.588 6.328 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)cc1[N+](=O)[O-] 409012028 HDXUCDISMBISLS-LQKURTRISA-N 491.613 6.944 30 40 JKEB CC(C)n1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)c2ccccc21 409019197 YJRGQALDECQEOV-XRABMHPCSA-N 488.838 6.872 30 40 JKEB COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccccc1C#N 409062049 MQJLSOHKZPHEPH-OYKKKHCWSA-N 472.522 5.395 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc([N+](=O)[O-])cc3)c2C(=O)Nc2ccccc2)C1 409077321 DELKBSZGTUDVAU-ZQZJVFIWSA-N 461.587 6.810 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC 409089278 ZRHOUDVCHVNDRF-ZEQPAHIUSA-N 494.616 6.634 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)C1=O 409141424 JQQXWGKWYWEMJM-WOJGMQOQSA-N 491.769 5.159 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1cccc(F)c1 409212299 OPWZFBHULYYXQJ-VULFUBBASA-N 489.328 6.467 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1 409216448 IJLAAHKQPKFLIT-FOKLQQMPSA-N 490.697 6.770 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(OCC#N)c1 409277373 BRPNWDBMKXOFJH-UHFFFAOYSA-N 497.942 5.314 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1cccnc1 409287604 XCQCUJMZHZRIFK-UHFFFAOYSA-N 459.509 5.494 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(C(C)C)cc2)cc1C(C)C 409300863 AQGWJJKBZFOBTC-UHFFFAOYSA-N 467.613 6.900 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)cc1 409319505 HHNOAIOCJIXNDK-UHFFFAOYSA-N 476.374 5.573 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)s1 409335665 LGLXWZJUNDNNIB-GOBLQRISSA-N 469.595 5.393 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409349941 VIEIQIVHKKXAIQ-KRWDZBQOSA-N 498.052 5.463 30 40 JKEB CC(C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531384240 YDJAOROWLCBTML-CVKSISIWSA-N 462.347 5.495 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 2073988 IRMDXRHQXVGXAW-HRFSGMKKSA-N 493.575 5.548 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C[C@H](C(C)C)OC3 2248375 AJGXGTQMBIUMIA-OAQYLSRUSA-N 470.704 6.915 30 40 JKEB Fc1ccc(/C=N/c2ccc(OC(F)(F)C(F)F)c(/N=C/c3ccc(F)c(F)c3)c2)cc1F 3236684 XHWKZADXOTXACJ-BKAMSOAASA-N 472.335 6.981 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=C1\S/C(=N\c2c(C)cccc2C)N(c2ccccc2)C1=O 3668086 WYLJTIJKTMTUIV-HPWCONDSSA-N 483.420 7.427 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc1 6143589 LODHDNVFMYSGMR-NRFANRHFSA-N 492.044 6.225 30 40 JKEB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)C(=O)NC1(C#N)CCCCC1 8620802 XCXORZFFKUXTPE-BDBAMQCISA-N 469.541 5.203 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1nc2ccccc2s1 8744328 DKLLLJXPXIYQKP-UHFFFAOYSA-N 496.592 6.767 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1Cl 8826821 JMSUPLRFOIHMTP-IBGZPJMESA-N 472.925 5.344 30 40 JKEB Cc1nn(-c2ccccc2)c(O)c1C(c1ccc(C#N)cc1)c1c(C)nn(-c2ccccc2)c1O 9018978 CFBCFCMCPNUPOA-UHFFFAOYSA-N 461.525 5.138 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccccc2)cc1 9088183 HOONQMAPLUALQI-DICHSLLOSA-N 484.599 7.209 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1C1CCCCC1 9284798 KEWKAFWEKZNUIX-CYBMUJFWSA-N 483.516 5.558 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@@H]2c1ccc(Cl)cc1 9482744 YZMIRFXVUCIYIX-MUUNZHRXSA-N 486.999 6.562 30 40 JKEB COc1cc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(C)c(C)c3)S2)ccc1OCc1ccccc1 12042415 PSKZZRQGLJFEFF-SXFMOBQTSA-N 473.598 5.055 30 40 JKEB Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2 12579169 LIJYMJQLEFECGQ-XMMPIXPASA-N 499.964 7.541 30 40 JKEB CCCC[C@H](CC)Cn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21 12760682 ZPKDUIKXEJGTLP-KRWDZBQOSA-N 470.533 5.833 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4cccc(Br)c4)c3C)S2)cc1 14008779 ADVLBZDJRLNEPB-LPYMAVHISA-N 480.431 6.311 30 40 JKEB Cc1ccccc1OCc1n[nH]c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1 14066582 AGIAKHRCIFDREA-HNNXBMFYSA-N 467.620 5.014 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Br)cc1 14081375 RTVMFJBXFVZXAE-UHFFFAOYSA-N 498.233 5.931 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC)OC(=O)CCC 14232668 GAXQHBSIZIHQNO-DEOSSOPVSA-N 470.691 7.066 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc(OC)ccc3OC)c(C#N)c2-c2ccc(OC)cc2)cc1 15220536 JCZPBZWWCXQZAT-OCSSWDANSA-N 468.509 6.270 30 40 JKEB CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(Cc1ccccc1)Cc1ccccc1 15906369 NJEWVCDUQUQJHK-UQRQXUALSA-N 489.925 6.350 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc(Oc2ccccc2)cc1 17209432 ALVCSMKGHKLGSH-UHFFFAOYSA-O 479.387 6.127 30 40 JKEB Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)O2 18196563 DHTWIGYSWXIAMA-GDLZYMKVSA-N 476.576 6.350 30 40 JKEB O=C(O)c1ccc(N/N=C(/C=C/c2ccc3c(c2)OCO3)c2ccc(Cl)c(Cl)c2)cc1 19074804 VVJGNVNTCIEDKU-NDBWZOQRSA-N 455.297 5.950 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19867123 ATXFRLZYZPMDET-RNWIMVQKSA-N 493.559 5.520 30 40 JKEB CCCCN(CCCC)CN1C(=O)/C(=N\c2ccc(OC)cc2)c2cc(Br)ccc21 20582740 XOKUTWLRBRCVDT-RWEWTDSWSA-N 472.427 5.785 30 40 JKEB O=C(C1=CN(c2cccc(Br)c2)c2cc(F)ccc2S1(=O)=O)c1ccc(Cl)cc1 32984404 MPWZOSIRTKYZFE-UHFFFAOYSA-N 492.753 5.891 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCc1ccc(Cl)c(Cl)c1 33778178 UALDXRYXFKLJLP-UHFFFAOYSA-N 464.418 6.349 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1 35164390 UNVWGBUOUAIRAW-OAQYLSRUSA-N 465.432 5.026 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)/C(=N/Nc2ccc(Cl)cc2)S1 36633743 ZTNHUUGORXJTPZ-CEUZYJICSA-N 475.961 5.888 30 40 JKEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc3ccccc23)c(OCC)c1 59536697 RZGKXZXGEINVBJ-VULFUBBASA-N 486.435 5.398 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)c(C)c2s1 72228872 KZCJGDDEZXEUBJ-BUAYLDETSA-N 479.433 6.824 30 40 JKEB CCCCCCCCCn1cc(OC(=O)CCCC)c2c1nc(CCCC)n1c3ccccc3nc21 97956560 IKKKDXKBSRGVOB-UHFFFAOYSA-N 490.692 8.026 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 102587842 DGASSVXFEIXGLT-ZHHPLPSFSA-N 463.917 5.374 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 102884519 KYUYANCDKHEPSQ-MRJHHRETSA-N 476.941 5.585 30 40 JKEB Cc1ccc(-c2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)cc2C)cc1 215734636 XMEWKIPFNMYJAK-UHFFFAOYSA-N 457.477 5.867 30 40 JKEB CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 253498764 QOQFATCOQCUIQF-OAZODQJDSA-N 497.676 5.250 30 40 JKEB biogenic Cc1cc(C=NN(c2ccccc2)c2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1 299888619 QQOZOGAXTACGLB-UHFFFAOYSA-N 481.643 8.374 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OC 408530152 KXJTZVUXGLBTDP-DHDCSXOGSA-N 453.745 5.011 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408691952 ZRVXCOSEXCRTBV-BJMVGYQFSA-N 461.772 7.439 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1c2ccccc2cc2ccccc12 408741165 KKIXEPXMSQFHCJ-HMAPJEAMSA-N 459.368 6.647 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(C(=O)OC)c4C)c3C)S2)cc1 408760506 ZTLQWRKDKYOCDR-IWIPYMOSSA-N 473.598 5.643 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cn(Cc2cccc(Cl)c2)c2ccccc12 408788118 ILIAMVVJEXTYSX-AREMUKBSSA-N 494.978 6.084 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2cc(C)cc(C)c2)c1C 408794218 IIGNFWAOVJEALC-RUZDIDTESA-N 452.554 5.452 30 40 JKEB C=CCOc1ccc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc1Br 408807819 OYLXLYNSGOQGTH-UHFFFAOYSA-N 460.373 5.094 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408810898 KAUQGGYDVVSWSE-INNNHPELSA-N 481.641 6.906 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2c(OCc3ccc(F)cc3)ccc3ccccc23)c([N+](=O)[O-])c1 408934678 BOENWFQMJPJILV-WGARJPEWSA-N 460.421 5.820 30 40 JKEB Fc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1 408945513 WOVQQUAMLNTWBS-BMQFKMCRSA-N 474.579 7.982 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1Cl 408955769 ZCBCFHKGYXGRQP-WOJGMQOQSA-N 495.384 5.226 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 408960592 HCKKYIOWZXJJIY-HZPABMAHSA-N 480.545 6.762 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccccc1OCC(F)(F)F 409038426 VIWWUURDKDLXFZ-POHAHGRESA-N 450.285 5.129 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409043709 ZFRNDQNBCFOEBT-UHFFFAOYSA-N 452.551 5.309 30 40 JKEB COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CC(C)C)C1=O 409083453 VKJNXVARKTWAAA-JXQPYYAVSA-N 479.827 6.371 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCC(=O)Nc1ccccc1 409202870 SUKKTZJZWHOWMU-ZVHZXABRSA-N 486.309 5.068 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c1 409254220 WFLVUOHWEOOTII-LPYMAVHISA-N 479.989 5.734 30 40 JKEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC 409295423 QTVZVNBRKOKDDH-LJQANCHMSA-N 491.588 5.056 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 409363567 WONWWZOQKXELQG-UHFFFAOYSA-N 458.276 5.009 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccc(OC)cc1 409365746 OCRPPXQISLJWKP-UHFFFAOYSA-N 487.423 5.250 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2ccc(OCc3ccccc3F)c(Br)c2)cc1 409371409 WJFBBQQGWFZYRR-ZMFRSBBQSA-N 471.326 5.465 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 409377623 ITQMEJVPDGXQTO-DICXZTSXSA-N 497.389 5.724 30 40 JKEB O=C(c1ccc(Br)cc1OC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575243159 PNPCMCGRKNXWPB-UHFFFAOYSA-N 487.034 5.999 30 40 JKEB C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H]3[C@H](C=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]42C)OCCC[C@]31C 2332242442 SBUQYQRGLGVXIP-OSWNQUKQSA-N 484.677 6.482 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 1413472 ACBLZXKGACEKBF-DEOSSOPVSA-N 491.374 6.296 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C)cc2)cc1 1413488 PJWVZSPKWRBPFV-SANMLTNESA-N 466.537 5.306 30 40 JKEB CCCCc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(CCCC)cc3)=C(Cl)C2=O)cc1 1723408 UGNPAEPLNVKBOZ-UHFFFAOYSA-N 471.428 6.948 30 40 JKEB CCCCCCCCn1c(N)c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc21 2257929 HVXIMNSRSTYJSL-UHFFFAOYSA-N 464.013 6.111 30 40 JKEB Cc1ccc(N2C(=O)[C@](NC(=O)c3ccccc3Cl)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2415443 SQFSJGSDHIZUKW-DEOSSOPVSA-N 490.909 5.369 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O 2679451 VXZCXCGTNVBKPV-UHFFFAOYSA-N 467.015 6.248 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O 2772081 QWLYVLAVQBSMRL-FYSMJZIKSA-N 475.566 5.169 30 40 JKEB Cc1ccc(-c2nc3c(C)cccc3o2)cc1/N=C/c1cc(Cl)cc(Br)c1O 3044493 PKYMRGMUSZFVFX-OPEKNORGSA-N 455.739 6.984 30 40 JKEB C[C@@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)C1CC1 3444390 XJULBTNREASYJB-NDEPHWFRSA-N 496.592 5.079 30 40 JKEB COc1cc(C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC 8437028 RPZFEUKKHLCYNI-QNGOZBTKSA-N 471.553 6.575 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccccc2F)cc1 8753368 QHUNUSHHAVPZPI-HFJWLAOPSA-N 494.488 6.597 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820986 PFGQEJXMDYXPAH-GIJQJNRQSA-N 484.191 7.452 30 40 JKEB COC(=O)c1ccc([C@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 8876239 YTTREEFUVOIAFT-OAQYLSRUSA-N 473.569 5.130 30 40 JKEB biogenic O=S(=O)(c1ccc(Cl)cc1)c1ccc(/C=N/OCc2ccc(Cl)cc2Cl)cn1 8925807 GVPJFOCOURDYJW-BHGWPJFGSA-N 455.750 5.425 30 40 JKEB C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C(C)(C)C)CC4 9335033 XZFVDWCTHXHUHA-GOSISDBHSA-N 478.687 5.973 30 40 JKEB CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 9428428 ZRWPDYNWCULHMA-LAJDHHRJSA-N 455.889 5.339 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 9493440 RUERUVCWTQXETG-ZDLGFXPLSA-N 488.294 5.648 30 40 JKEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(F)cc1F 9506889 SLQWFHUMKLQDEG-QMTVPGTBSA-N 461.534 5.122 30 40 JKEB C=C1[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 13304922 TYIQDDGIHOUDFZ-HNRBIFIRSA-N 476.532 6.651 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccccc3OC)sc2c1 13552537 KILWDIPKNFBTKL-QFIPXVFZSA-N 474.538 5.552 30 40 JKEB Cc1ccc(C)c(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)c1 13562165 NCRKHZYYMMRHRK-ORIPQNMZSA-N 460.647 5.396 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567842 OZKMJUQWUQMPFY-QGZVFWFLSA-N 453.966 5.829 30 40 JKEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)oc2c1 13624974 YWXQMIAUANDCDD-UHFFFAOYSA-N 496.003 5.153 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 15011724 YKEDEGXAKURPKK-UDWIEESQSA-N 462.443 5.187 30 40 JKEB Cc1nc(CSc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cs1 22418457 CDYPVXPTPWRYFN-CYBMUJFWSA-N 471.991 5.453 30 40 JKEB COc1ccc(/C=C2/CC[C@H](C)c3c2nc(N)c(C#N)c3-c2ccc(OC)c(OC)c2)cc1OC 31894683 IDUMFZXQINSGQR-JJBLJPBOSA-N 471.557 5.675 30 40 JKEB COc1ccc(C(=O)C2=CN(c3ccc(C(C)C)cc3)c3ccccc3S2(=O)=O)cc1OC 32984474 BCTPYOCNVJOYIY-UHFFFAOYSA-N 463.555 5.477 30 40 JKEB C#CCn1c(C)c(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)c2ccccc21 33647849 STBKBAAXZXSINS-QXUDOOCXSA-N 499.570 7.149 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1 35669254 DKFFBQBPRCDKOW-VEDQWSTJSA-N 488.565 5.596 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)sc2c1CCCC2 71233686 YJHMCAFDRDFIPR-UHFFFAOYSA-N 471.611 5.477 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 97949421 XLXBWYJGUGASSY-UHFFFAOYSA-N 485.668 7.700 30 40 JKEB O=C(O)c1ccc(C(=O)O)c(C(C(F)(F)F)C(F)(F)F)c1C(C(F)(F)F)C(F)(F)F 100502027 CKYUBJLGGPPTOD-UHFFFAOYSA-N 466.174 5.499 30 40 JKEB CCC/C(Cl)=N\O[C@](NC(=O)Nc1cccc(C(F)(F)F)c1)(C(=O)OCC)C(F)(F)F 100676611 MWZOBNURONDSMN-QLNWWMQYSA-N 477.789 5.018 30 40 JKEB CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccc(Cl)cc1 101757008 XZKWPJBVQJAWPQ-OAMFTAOGSA-N 454.983 5.913 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)cc2)cc1OC 102511974 DBECZXGTWLAALG-ZHHPLPSFSA-N 463.917 5.292 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 102877320 SUNXTWLPZNCVAP-YDJIHCHBSA-N 492.578 5.310 30 40 JKEB C(=N\CCCCCC/N=C/c1cccc2cc3ccccc3cc12)\c1cccc2cc3ccccc3cc12 104063787 NTJMJJAANJGLPV-XLBWEEIWSA-N 492.666 9.398 30 40 JKEB C(=N\N=C(C(=N/N=C/c1ccc2c(c1)CCC2)/c1ccccc1)\c1ccccc1)\c1ccc2c(c1)CCC2 104139957 ZHJQGGYJAPELOK-YITYEKQVSA-N 494.642 7.011 30 40 JKEB COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 107734414 NGKAXPVHTDLNNP-KHHYFDFNSA-N 493.426 6.883 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC 214154695 PWRKXHDTRBRBNB-KGENOOAVSA-N 457.979 6.102 30 40 JKEB CCN(c1ccc2sc(C(=O)Nc3cccc(C#N)c3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225855923 BCGDGMZUGSDWSG-UHFFFAOYSA-N 491.594 5.249 30 40 JKEB O=C1[C@H]2[C@H]3c4ccc(cc4)[C@@](/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Cl 253572617 QJTDUTCMNPKQDB-BFAWTALCSA-N 488.974 6.293 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc2ccccc12 408562380 PFQKKTGZPUMPMW-UHFFFAOYSA-N 464.594 6.092 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)c1 408595366 WLJVMOZJUJNNBY-FSJBWODESA-N 486.278 5.395 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccc(C)cc1 408595939 XXZVZCQKMGXYIG-MZJWZYIUSA-N 465.347 5.768 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccc(Br)cc3)NC2=O)c(Br)c1OC 408754532 WBRQEKQLGNGQQK-NTEUORMPSA-N 498.196 5.120 30 40 JKEB CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=C2\Sc3ccccc3C2=O)c1Cl 408815046 TWYPCEQQAODQCZ-BOPFTXTBSA-N 460.338 6.836 30 40 JKEB COc1c(Br)cc(/C=C2\Sc3ccccc3C2=O)c(OC)c1Br 408840296 DFVSMHPNMRXGOF-JYRVWZFOSA-N 456.155 5.558 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408904059 DAVCAMVLSMDPRN-PCLIKHOPSA-N 483.524 5.717 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc(C)cc1 408911751 DCKOTALONACBEI-UHFFFAOYSA-N 463.327 5.808 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C 408964271 CPJKZGJWSZXGQT-BBQFQXQASA-N 477.633 7.465 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c1C 408965131 GJJUTCQBBZEMGY-NMDMTFQHSA-N 485.653 6.440 30 40 JKEB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3C#N)C2=O)cc1 409031428 GRJZEWILNLVXIQ-XYGWBWBKSA-N 470.550 5.561 30 40 JKEB Fc1ccccc1CSc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12 409032634 KEIJABNAHFAMFP-OHUIHDMLSA-N 478.408 6.985 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1 409042812 CVPVAQGSLSWRGR-FLUNURKVSA-N 463.180 6.286 30 40 JKEB COc1cc(C)c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1C(C)C 409081033 JGIFCTYOMIXPSM-MUXKCCDJSA-N 450.604 6.341 30 40 JKEB CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(Cc3ccccc3)C1=O)OCO2 409087704 HHRWDSXUAVFILP-KYITUFADSA-N 458.539 5.618 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1 409105123 GMUQKJRSRQUANW-XODNFHPESA-N 493.869 6.691 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccc(Cl)cc1 409199862 FJQXNXACXXVJOO-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)o2)c(Br)c1 409241138 IZWUZXUCLVADII-JAIQZWGSSA-N 487.806 6.871 30 40 JKEB CC[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409278105 CVPUQFOHFORPOP-CQSZACIVSA-N 476.802 5.995 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409362453 VKVCYEATNITAGC-UHFFFAOYSA-N 466.607 5.098 30 40 JKEB Cc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4sc5c(c4C(=O)O)CCCC5)c3C)cc2)cc1 409387198 UQHLKTJFOKWENY-OCSSWDANSA-N 484.621 7.584 30 40 JKEB Cc1ccccc1Cn1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c2ccccc21 409388742 WPMNQALGEHYXSY-VTNSRFBWSA-N 471.516 7.733 30 40 JKEB C=CCOc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405831 VXKDKOQIBYUATG-UHFFFAOYSA-N 490.357 5.282 30 40 JKEB CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Br)cc3)nc(-c3ccccc3)c2CO1 903742 MHSKSOFRGLWQPG-UHFFFAOYSA-N 477.358 5.496 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1551442 JCZKXRGAZAPQOY-KXEZBXAJSA-N 476.229 6.057 30 40 JKEB Oc1cc(/N=C/c2ccc(-c3ccc(Br)cc3)o2)ccc1-c1nc2ccccc2o1 3470491 MAKJWXHNBKLHHV-VULFUBBASA-N 459.299 6.974 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)cc1C 4089347 FOQQMKPICGWUOT-GZCDXWOBSA-N 471.651 6.520 30 40 JKEB COC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)c1 6194237 ZDEATWPWEBYMPK-ZMOGYAJESA-N 472.326 5.544 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1Cl 8456261 VTHVJYRXZYGARO-AREMUKBSSA-N 491.418 7.450 30 40 JKEB biogenic,in-vitro CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 8934738 BFQBZFGCDUZVPN-JOCHJYFZSA-N 474.969 6.295 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9007590 RCQYHROAIBVGFW-JOCHJYFZSA-N 476.554 5.116 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9186452 DCLDJIAFRASCHS-RUZDIDTESA-N 498.604 6.403 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccc(C)cc1 9308336 DJYAPEIBWBQURJ-UHFFFAOYSA-N 481.625 6.298 30 40 JKEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1 9374256 FDZBRJMILXYREM-NRFANRHFSA-N 482.761 6.194 30 40 JKEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)ccc1O 12411492 AGTWUJPYYSKHQU-BRJLIKDPSA-N 471.300 6.071 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1Cl 12413021 RACOVEROTVCVLO-ULJHMMPZSA-N 475.317 5.216 30 40 JKEB CC1(C)[C@@H](OCO)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2C3=C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 12658509 YUPJVLIAKAOESJ-KMKDQQTRSA-N 498.704 6.307 30 40 JKEB biogenic C=CCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)nnc1-c1ccc(Br)cc1 12772151 SPNQTJLJFUWNFV-LPHOPBHVSA-N 475.456 5.167 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 12875349 LDSFBMPNLCLVMM-UGFGWRJFSA-N 483.737 7.647 30 40 JKEB biogenic N#Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1Cl 13141102 LBOJMBULWLEBAH-UHFFFAOYSA-N 465.991 5.311 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4ccc(OCC)cc4)Oc4ccc([N+](=O)[O-])cc4[C@H]3C2)cc1 13552041 DIXVVVHXYDJZIK-VPUSJEBWSA-N 471.513 5.801 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 14133449 NKHLKMFYTSYZOQ-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3O)[nH]c2c1 15135042 GGEANYDVTYGXEQ-YSURURNPSA-N 456.727 6.116 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Cl)c1 16736894 WWQGDXUNAPHDKO-DEOSSOPVSA-N 487.040 6.112 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2c[nH]c3ccccc23)cc1 22568015 IKFXWOYONMPTJU-XDBZFTIUSA-N 460.537 5.942 30 40 JKEB COc1cc(OC)cc(-c2cc(/C=C/c3ccc(OC(F)F)cc3)c(C#N)c3nc4ccccc4n23)c1 25397278 JPCDXMFZGIVECS-JXMROGBWSA-N 497.501 6.815 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCc1csc(-c2ccc(OC)cc2OC)n1 27593653 SWTMYXBMPAFNBB-UHFFFAOYSA-N 498.605 5.615 30 40 JKEB COc1ccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)c(OC)c1 28219505 KDOZCKJMQFYYFQ-CCVNUDIWSA-N 494.016 6.570 30 40 JKEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1cccc(F)c1 32116344 UUXNVTSZYXOWLO-VFLNYLIXSA-N 482.943 5.624 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3ccccc3S2(=O)=O)cc1 32984156 NQRFFORFWXQSNT-UHFFFAOYSA-N 467.546 6.437 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc(Br)cc(Br)c1O 38160410 KGACLERIPOCFMZ-CGOBSMCZSA-N 483.038 5.290 30 40 JKEB Brc1ccccc1CC(C#Cc1ccccc1)Cc1ccccc1Br 55120891 FPBNTQKKGDPNST-UHFFFAOYSA-N 454.205 6.665 30 40 JKEB Fc1ccc(CSc2nc3ccc(/N=C/c4ccc(Cl)cc4)cc3s2)c2ccccc12 59488362 NEBUVNVEFSDHKE-CCVNUDIWSA-N 463.002 8.285 30 40 JKEB Fc1ccc(CSc2nc3ccc(/N=C/c4c(Cl)cccc4Cl)cc3s2)c2ccccc12 59488364 SVJOOGJHOVSMKO-VFLNYLIXSA-N 497.447 8.938 30 40 JKEB CCOc1cccc(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccc(-c3ccccc3)cc2)c1O 100222710 HPDUTKIPQKJPGV-KCSSXMTESA-N 477.482 8.020 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OC 101014895 UUCBKCLWGAMVOL-QFGIDJEJSA-N 479.664 5.889 30 40 JKEB N#CC(C#N)[C@H](C1=C(O)[C@H](c2ccccc2)C(=S)[C@H](c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 102669770 HOLORYGJWUYJIY-TZRRMPRUSA-N 493.544 5.674 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102874928 JMGXRRNUJCMGTE-JBCNATCCSA-N 478.476 5.209 30 40 JKEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C)cc3C)N(CCCc3ccccc3)C2=O)cc1 105757006 HDVXTVKVJAQWOO-RYRBQSRMSA-N 485.653 6.205 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccc(F)cc1 108977265 FCLFEEMOIWYHBY-WKIKZPBSSA-N 456.901 5.364 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408588008 AXRUXVPUIMTXHM-CVKSISIWSA-N 477.473 5.370 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408589245 DKFSSWZTISLKJL-CVKSISIWSA-N 477.473 5.370 30 40 JKEB CCCc1nc(S/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)O)n[nH]1 408631653 KZQKCNFSIDBGFJ-ODLFYWEKSA-N 467.620 5.195 30 40 JKEB C=CCOc1c(I)cc(/C=C2\Sc3ccccc3C2=O)cc1OCC 408735573 SXHMCJKCHZZZBE-PDGQHHTCSA-N 464.324 5.584 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(C)c1 408757038 ZGPLORQFUGBMJM-ONUIUJJFSA-N 472.610 6.427 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)c(Cl)c3)NC2=O)c(C)n1C1CCCC1 408773441 REOYWUPQZOMUBL-GRSHGNNSSA-N 478.843 6.528 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc1 408910939 IDAQIFOADPSDEZ-IKMQVZDESA-N 452.576 5.197 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1c(C)cc(C)cc1C 408915280 ZAOPOBXJAKKYGJ-VRPAEGBYSA-N 486.637 6.742 30 40 JKEB O=C(O)c1ccc(COc2c(Cl)cc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)cc1 408930991 FVWOVJDUBUIJMO-RWPZCVJISA-N 485.367 5.858 30 40 JKEB Clc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3ccccc3Cl)o2)c1 408972516 DCVNEXZRMRVLOK-BHGWPJFGSA-N 466.288 5.769 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1cccc(Cl)c1 409064697 FINVZRJHJSSRDG-PCLIKHOPSA-N 472.972 6.462 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(N=C3C(=O)Nc4ccccc43)c2C(=O)NCc2ccco2)C1 409077708 GNOLCRNPTICDPD-OAHLLOKOSA-N 461.587 5.495 30 40 JKEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409117631 OIIHVRCKVMQMLH-UHFFFAOYSA-N 488.005 5.856 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C3/C(=O)N(C(C)C)c4ccccc43)sc3c2CCCC3)cc1 409140622 GYBSRZREAXZXCX-RMLRFSFXSA-N 457.599 6.063 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)C1=O 409148766 RKZPTOWEHFCNID-XKZIYDEJSA-N 497.414 6.014 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1O[C@@H](C)CC 409167859 OPMMNAPKJUPNPF-NGZBARDMSA-N 470.978 6.024 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(O)c(I)c3)c2C#N)C1 409200603 ITUAYWLNZJPDFK-HKNSOBRKSA-N 464.372 5.832 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)ccc1OCc1ccc(Br)cc1 409210065 KRTPACXOXTXIEB-VULFUBBASA-N 458.783 7.139 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1 409296782 RJJLVKAMUFEDGJ-OAQYLSRUSA-N 483.612 6.563 30 40 JKEB COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OC(C)=O 409298059 VTJLBVRJWQNRGN-UHFFFAOYSA-N 498.377 5.023 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccccc1Br 409316497 YIJIYGZAJJCXGA-UHFFFAOYSA-N 489.211 5.851 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409359323 NWIYAEMWECTAOU-UHFFFAOYSA-N 472.614 5.852 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 409363764 INVAPQYUDRVRBW-UHFFFAOYSA-N 463.324 5.294 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cc2cc(Cl)ccc2o1 409363846 UQMPVMGHVNUIQE-UHFFFAOYSA-N 473.385 6.223 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(F)cc2)o1 1531275244 KLTLQSHKOOGINL-JUCPORTRSA-N 468.326 5.954 30 40 JKEB C=CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531304501 FIVYXXHLYGQCJW-FIKYGGOLSA-N 485.338 5.028 30 40 JKEB O=C(O)c1ccc(COc2ccccc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531384379 GDOVWCZSMOZNCJ-UXHLAJHPSA-N 475.504 5.223 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3nccs3)c(C#N)c(C(F)(F)F)c2C1 663944 BSAUEUBMGBHFES-NSHDSACASA-N 454.543 5.310 30 40 JKEB N#Cc1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)sc2c1CCCCC2 845361 DYUDAZWVAHRVEF-UHFFFAOYSA-N 487.532 5.931 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 1414712 VYRXPCYFGROXPJ-HHHXNRCGSA-N 496.563 5.315 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1434647 XFUZTVNXZJIDET-JIPXPUAJSA-N 487.596 6.035 30 40 JKEB CCOc1c(Br)cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC 2189438 ATTKYNJNNJUAJR-WQRHYEAKSA-N 461.381 5.365 30 40 JKEB COc1ccc(-c2csc(/N=C(\O)c3cc(Cl)ccc3OC)n2)cc1Br 2259378 RMLFKFFDWYLESN-UHFFFAOYSA-N 453.745 5.880 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)SC1=S 2304688 IGAFYETVXDWIRK-KQWNVCNZSA-N 475.639 6.024 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCCC1)C(=O)[C@@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F 2400030 QRFNBYZRGBGXFI-XMMPIXPASA-N 480.502 5.065 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccc(C)cc3)n2)cc1 6090137 VIENTHKBMRQKFK-OAQYLSRUSA-N 493.632 7.114 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)c(Cl)c3)n2)cc1 6245817 WCGZBGPAWMTZLA-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB O=S(=O)(/N=C(/Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1ccccc1)c1ccc(F)cc1 6250906 YTKYGZJEZMJUEU-UHFFFAOYSA-N 490.400 6.111 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@H]2c1ccc(Cl)cc1 8445087 YYPWUTCHPLFURU-SANMLTNESA-N 456.973 6.793 30 40 JKEB Clc1ccc(COc2ccc(/C=N/NCc3ccccc3Cl)cc2Br)c(Cl)c1 8811331 QFCVLZRWGGCDOL-KBKYJPHKSA-N 498.635 7.112 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(Cl)cc4)c3C)C2=O)c2ccccc21 8992271 YGXXXNVENUCEEA-ZVHZXABRSA-N 457.913 6.458 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc3ccccc23)cc1 9085963 FPFRYLGGRMARGV-RUZDIDTESA-N 450.494 5.022 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 9375261 NBJAJPVLGSOUOX-RUZDIDTESA-N 490.987 6.036 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1 9415295 INFUTWHLSAWLGL-JOCHJYFZSA-N 450.539 5.130 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 9424341 SRIIENURHIPDFI-XMMPIXPASA-N 470.481 5.246 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2c2nccs2)cc1 9464118 DBNJIRNULPOACU-VWLOTQADSA-N 496.588 6.122 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)S/C(=C\c2ccc(O)c(OCC)c2)C1=O 9554034 YTWYDHDXMJSUSQ-ZDLGFXPLSA-N 480.369 5.641 30 40 JKEB COc1ccc2c(c1)CCc1c(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)noc1-2 9597959 WFZSOGLSFMECFP-OAHLLOKOSA-N 461.587 5.785 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 10060005 WNDBUULXWFQONW-JLPGSUDCSA-N 488.971 5.508 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3OC)C4=O)c2c1 11868985 FEGSMLXVRPVQNZ-MXAYSNPKSA-N 470.477 5.984 30 40 JKEB biogenic Cc1nc(-c2cccs2)sc1C(=O)Oc1ccccc1/C=C/C(=O)c1cc2ccccc2o1 13095160 VBSXIZCAUKMFBQ-OUKQBFOZSA-N 471.559 7.042 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)[nH]c1=O 13219389 CNYZIPKMSKYKGA-UHFFFAOYSA-N 483.358 7.179 30 40 JKEB C=C(C)C[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=S)Nc1ccc(C(F)(F)F)cc1 13691152 ZTFNLXIZMZIOEK-QHCPKHFHSA-N 474.548 7.214 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccccc1C 14081866 FCIGQSZXSBLMQO-UHFFFAOYSA-N 496.658 5.287 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 22611937 VOAGWAKBUJOUQR-DFHRPNOPSA-N 450.538 5.187 30 40 JKEB C[C@@H](NC(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(OCc2cccnc2)cc1 32252678 FMGIQTKBZUWTEF-HXUWFJFHSA-N 465.578 6.174 30 40 JKEB CC(C)n1cc(-c2c(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)oc3ccccc23)cc(C#N)c1=O 32913489 DLVNCJREEULEJD-UHFFFAOYSA-N 477.423 5.288 30 40 JKEB COc1ccc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)cc1OCc1ccccc1 33410277 VCSWJMNUWNZDRO-VYYCAZPPSA-N 459.493 5.614 30 40 JKEB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 57335639 KWCCGYVANMSMRR-AWEZNQCLSA-N 475.452 6.329 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)cc1C 59223911 FSDWBMCHXLBMQT-OEAKJJBVSA-N 459.527 5.682 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1)NC[C@H]1CCCO1 59474852 OBGKULMBFFTENO-VXHUXDJESA-N 463.987 5.227 30 40 JKEB CC[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N/n1cnnc1SCc1ccccc1 59489953 FBQLZUXGQXEHCA-RASHHNMQSA-N 450.568 5.130 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(NCCCCC)nc3ccc(C)cn3c2=O)SC1=S 97946616 ZYSJUWBIDJPCML-SILNSSARSA-N 486.707 5.777 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 102646100 FEFJAEOFGIKZDC-MNEKTFPPSA-N 490.644 5.287 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(Cc2ccc(C)cc2)c2nc3ccccc3nc12 102818006 GQHFOOXVFXDFCW-UHFFFAOYSA-N 458.606 6.431 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccc(F)cc2)N(C2CC2)C1=O)Nc1cc(C(F)(F)F)ccc1Cl 102961832 KFPBBZNLFSOXFZ-URSJWSSJSA-N 485.890 5.621 30 40 JKEB CCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCC 104205414 YRJSZNXEOGJPFO-UHFFFAOYSA-N 482.926 9.761 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1Cl 408529008 GJBOWHWCJSKWOT-XKZIYDEJSA-N 477.973 5.558 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 408594588 IRSWZVZJXJPFOR-UHFFFAOYSA-N 499.423 6.234 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cccc3ccccc23)NC1=O 408808139 DKKRNXNSOIMUHQ-STZFKDTASA-N 463.356 5.506 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cn(Cc3ccc(Cl)cc3)c3ccccc13)Nc1ccc3ccccc3c12 408815834 VEBDKERGUYNNIT-JGCGQSQUSA-N 489.018 8.170 30 40 JKEB CCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cccc1OC 408909355 CPKUYUPEEZFOSL-LQLRGMOSSA-N 450.604 6.339 30 40 JKEB N#CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408913609 NCLZEAZPMRDMFI-DICXZTSXSA-N 494.414 6.295 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c(OCc4ccccc4)ccc4ccccc34)C(=O)N2C(C)C)cc1 408914033 SDTWYKRNEAKDPP-KQDKSACUSA-N 492.644 7.740 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCc1ccc2ccccc2c1 408914779 YXVLEGWMIRZZJF-MWLSYYOVSA-N 468.513 5.905 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3ccccc3OCc3ccc(Cl)cc3)C(=O)N2C)cccc1C(=O)O 408941431 VUIGOZNJTOQTQE-GWISFZTMSA-N 492.984 6.159 30 40 JKEB CCOc1c(Br)cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1Br 408943192 YLMDDAYTLGIWOY-AFPJDJCSSA-N 466.095 6.075 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccc(C(=O)O)cc2)C1=O 408960871 PBPRFHWJIAVFMZ-YHEUAIPESA-N 497.620 6.098 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)c(Cl)c3)S2)cc1 408965348 KMNFSDSGPSEOBB-LPYMAVHISA-N 495.963 5.697 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)c1C 408967529 QSDZAYOYLCTGDC-CLHPWSKPSA-N 473.598 5.677 30 40 JKEB Cc1ccc(-c2csc(N/N=C\c3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3)n2)cc1 408990569 XKZGDGBFILDISN-WKIKZPBSSA-N 482.392 7.091 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC 409007329 PJHLKLLPLHBIDL-RGEXLXHISA-N 474.376 5.302 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc(OC)c1O 409009157 BSYNSGXRNQSPTB-CVIYBKFLSA-N 493.810 5.779 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1Cl 409037359 NCTKNYOAEYDFAY-UYRXBGFRSA-N 462.354 5.429 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409084202 ALJFOTLZUHTGPM-KYHGBAKBSA-N 495.604 6.351 30 40 JKEB COc1cccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1 409092684 VQCBFHBJYBSNAW-ZRGSRPPYSA-N 490.394 5.555 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409202224 QJKPHVWFAAAAHW-XODNFHPESA-N 478.854 7.517 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)cc1Cl 409211886 PBIYDAXGXJVTQJ-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)S1 409240656 LQRJXLITFTYLSU-YBFXNURJSA-N 473.779 6.563 30 40 JKEB Cc1ccc(Sc2ccc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 409287927 AUFPAIYUCCUKGB-UHFFFAOYSA-N 496.430 6.391 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409297298 KEQYHYWUQHANQA-UHFFFAOYSA-N 494.492 6.012 30 40 JKEB CCOc1cc2c(cc1C=Nn1c(C3CCCCC3)nc3ccc(Br)cc3c1=O)OCO2 409314227 QPRMLYMFPPTDPG-UHFFFAOYSA-N 498.377 5.216 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)SC1=S 409343598 HOLPWUVGQBJNCN-YBFXNURJSA-N 458.992 5.410 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12 409400755 ATXIGWKTFFJZLQ-UHFFFAOYSA-N 488.978 6.602 30 40 JKEB COC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409406311 XFECWGCJSLWAAM-LJQANCHMSA-N 477.520 5.039 30 40 JKEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C#N)c1C 838393 MXCGWSDTJILOOH-UHFFFAOYSA-N 460.342 5.748 30 40 JKEB C=CCC(CC=C)(C(=O)Nc1ccc2nc(C)cc(N)c2c1)C(=O)Nc1ccc2nc(C)cc(N)c2c1 1871225 BGDMQEOSBMIEGQ-UHFFFAOYSA-N 494.599 5.280 30 40 JKEB CCCCCCCCOC(=O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062904 MKJOGHFFJNFXND-UHFFFAOYSA-N 455.165 5.800 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OCC 3667748 IDBDABSDNKTYKT-AQTBWJFISA-N 479.440 5.145 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 8382405 HMQZDUPWUUCPPF-ICHHFUSPSA-N 472.691 6.317 30 40 JKEB biogenic,in-vitro C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@@H](Cc4ccccc4)c4ccco4)[C@H]3[C@H]3O[C@]132 8790544 LOSMUTSGWVORLE-CBQQHWMRSA-N 463.618 5.111 30 40 JKEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccc(OCc2ccccc2)c1 9357401 YMWWRWWYRQFSLY-WGOQTCKBSA-N 452.543 5.085 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(Cl)cc2)cc1 9380710 MDAUSRNBPHGCTC-NRFANRHFSA-N 487.861 6.150 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3ccccc3F)cc2)C2=C1CC(C)(C)CC2=O 9731336 DYVUYKAPHZEMON-UHFFFAOYSA-N 487.615 6.720 30 40 JKEB COc1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc(OC)c4OC)cc3)cc2)c1OC 9891850 IBPYRBFYESRUOM-GKTLAHRSSA-N 496.563 7.015 30 40 JKEB Clc1ccc(CN/N=C/c2cn(Cc3ccc(I)cc3)c3ccccc23)cc1 10118879 HZECEGSGVUQSTG-MZJWZYIUSA-N 499.783 6.071 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 12875336 LDSFBMPNLCLVMM-ZEXJDMHGSA-N 483.737 7.647 30 40 JKEB biogenic COc1ccc([C@@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)CCC3)c(OC)c1OC 13567903 QTYBOFITACKKRZ-KRWDZBQOSA-N 475.463 5.259 30 40 JKEB Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2)cc1 14152910 JZRQDNCPZHVDLV-UHFFFAOYSA-N 462.884 5.727 30 40 JKEB Cc1ccc(N2C(=O)/C(=C\NN=C(c3ccccc3)c3ccccc3)c3ccccc3C2=O)cc1C 16044091 FXLDTHUGXBUISG-RRAHZORUSA-N 471.560 5.874 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C/c4c(O)ccc5cc([N+](=O)[O-])ccc45)ccc3O)nc2c1 16162188 TZPHYERLOMTMIC-MZJWZYIUSA-N 453.454 6.280 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccc(Cl)cc1 16689057 UDKKPXHYYWSQIE-OEAKJJBVSA-N 499.419 6.863 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 17299660 XTVOSYJRNTXNGU-GNGLDLBRSA-N 485.367 5.112 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1 19314440 IMOOXXOVQNUCCD-AREMUKBSSA-N 459.586 5.821 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccc(Cl)c1 20228959 VPGDMWGZVYPVKP-QFIPXVFZSA-N 491.415 5.312 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc(Cl)cc(Cl)c1 32611901 KMSDVAMNTRMVOJ-UHFFFAOYSA-N 498.233 5.931 30 40 JKEB N#CC1(C#N)[C@@H](c2ccccc2F)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@H]21 35366065 OYZJEHJTCBQMOT-BSVVFNILSA-N 477.583 6.138 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)ccc1OCc1ccccc1 59475125 VJIHJALWQKZGTR-AJBULDERSA-N 491.616 7.511 30 40 JKEB CCN(CC)c1ccc(/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1 59503592 MTZDEXHABXZMBP-OGLMXYFKSA-N 463.002 7.371 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(Cl)cc2)cc1 59958939 HHERLODDWHYXLQ-UHFFFAOYSA-N 491.027 7.319 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)NC=C1C(=O)c2ccccc2C1=O 73257312 XUEOYOGJZCAMOS-UHFFFAOYSA-N 484.750 7.675 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(OCC)cc1 96936305 CSLLDBMNKRVZBC-XKWKWDCESA-N 497.620 6.550 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 97952667 GQQCPKBPAAAEIA-UHFFFAOYSA-N 481.394 6.046 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 102646103 FEFJAEOFGIKZDC-HGZLRSGXSA-N 490.644 5.287 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3cccc(Cl)c3)NC)C2=O)cc1 102845370 SGWGVPFDBKGZAK-NRFANRHFSA-N 474.026 5.571 30 40 JKEB CCCCCCCCCCCCCCCCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 104134612 RRIVZMBGMREIKA-UHFFFAOYSA-N 471.707 9.606 30 40 JKEB Cc1c(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C 109973967 IEDLHSHKLNNSRP-UHFFFAOYSA-N 496.621 5.568 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C=C4C)S2)cc1 223511805 SCSMNQCBHOMTAM-MYYYXRDXSA-N 475.658 6.696 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408729859 KDXXIDMEVMMERA-OYKKKHCWSA-N 489.553 5.691 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)c2c1 408770949 BFBSXSLKYHMHJP-HMAPJEAMSA-N 452.963 6.182 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1O 408884247 XKYHUIBRSBJBBD-LXIXFZGLSA-N 456.995 6.237 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)S2)cc1 408887421 OGBILZJWJMMGTM-UCQKPKSFSA-N 464.518 5.314 30 40 JKEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1OC 408899630 VDUCROMMZRSXBU-UHFFFAOYSA-N 467.565 5.321 30 40 JKEB Fc1cccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)c1 408943063 RNIQBENJKPWQBT-LDCJCKRGSA-N 474.579 7.982 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408966120 KALZUJCRZWCQHR-CIYPEPIYSA-N 486.685 6.691 30 40 JKEB O=C(Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1)c1ccccc1F 408980264 FGYTYMPIIXUWGC-SUCAXOCLSA-N 494.547 6.854 30 40 JKEB Cc1nc(N)c(C#N)c(-c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c1-c1ccccc1 408981964 WVXIDLDLSUJIRO-UHFFFAOYSA-N 483.402 7.488 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Cl 409047365 OKRZDIOMEAVZKW-UHFFFAOYSA-N 488.455 6.874 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1ccccc1F 409068070 HFJUOCXFGICZNR-LFVJCYFKSA-N 456.517 5.948 30 40 JKEB CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409069052 VRIWHFARZATYQR-UHFFFAOYSA-N 478.372 5.280 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2Cl)cc1 409072338 JRFHHRCIMXDGLV-UHFFFAOYSA-N 498.000 5.117 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409200747 IXRMTSWTNYQQEM-MZJWZYIUSA-N 481.390 6.151 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409201322 LMWIKCCNMPXJQJ-VFLNYLIXSA-N 492.881 7.825 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409208821 DNGKBJBMFDEYSN-LQKURTRISA-N 450.966 6.378 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2ccc(C)cc2C)cc1 409211439 NFBKZVDOQRYVCA-ZVHZXABRSA-N 458.377 5.893 30 40 JKEB CC[C@H](C)n1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409286286 YGLOAJJQMUWDCJ-SFHVURJKSA-N 488.513 6.890 30 40 JKEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O 409324571 TWTCJCNBQCZOIZ-UHFFFAOYSA-N 483.410 5.015 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2)c1C 409325012 WPVDITHJRRPCQE-INIZCTEOSA-N 477.406 5.962 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 409351729 YPSMYMFFKTWJAC-UHFFFAOYSA-N 474.731 5.524 30 40 JKEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(C(C)C)ccc3O)C[C@H]1C)C2=O 604404376 MHWDKAGGXXUOIP-SHZVTRLKSA-N 471.937 5.105 30 40 JKEB biogenic C=CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531384186 WFGRSZREMPEIGU-WGOQTCKBSA-N 460.331 5.273 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)CCC3)sc2c1CCC2 663335 UWZVCRHKGRVCKZ-UHFFFAOYSA-N 456.596 5.262 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O 710617 MPTQTIYSHCTNCN-XDBZFTIUSA-N 472.541 5.398 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1 1066146 YZUUMMSVFPNMLT-HSZRJFAPSA-N 462.933 5.198 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccs3)sc2c1 1451501 BXNBEQMNMQAGRQ-LJQANCHMSA-N 450.541 5.605 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 1467559 MBEQJJGIJVUJMU-VWLOTQADSA-N 456.542 5.695 30 40 JKEB COc1ccc2nc(N/C(N)=N/C(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1 1795449 WJQXDJOQRUXEJH-UHFFFAOYSA-N 456.531 5.096 30 40 JKEB aggregator Oc1c(Br)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCCCC1 1854210 IUIZMOSOHQSZKC-OPEKNORGSA-N 461.709 6.568 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(OC)cc(OC)c1 2435352 COKKOTXNVYNGMW-UHFFFAOYSA-N 485.588 5.580 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)sc2c1CCCC2 2629527 DQLAOKKRHNXZES-UHFFFAOYSA-N 491.667 5.598 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C\c2ccc(Br)s2)C(=O)N1c1ccccc1C 2738824 WJDGIBWWDYAYEO-ZZSQQICMSA-N 469.429 6.936 30 40 JKEB CCC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)cc3)nc2c1 3079577 NVXDHAFNZZLYAJ-XOUCVQQTSA-N 491.975 8.033 30 40 JKEB Cc1cccc(NC(=S)N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c1C 3310154 SUTANDGSVRIUSR-ZCTHSVRISA-N 495.648 6.782 30 40 JKEB COc1cc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3o2)ccc1OCc1ccccc1 8859256 JQQRERXHXUBJIJ-MOHJPFBDSA-N 461.517 6.839 30 40 JKEB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccco3)c3cc(Br)ccc32)c1 8927730 NSLNJRDOWKMWCO-DRUWVYPFSA-N 480.358 5.066 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)C1CCCCC1)c1ccccc1N2 9264369 CEWCHTYZVFNZSG-UZTOHYMASA-N 456.542 6.354 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc(F)c3)sc2c1 9339585 LATKAJHRLZEVHM-NRFANRHFSA-N 478.501 5.518 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccoc1C 9464799 MZYASBWHWKHUSW-LBPRGKRZSA-N 451.379 5.309 30 40 JKEB O=C1CCCC2=C1C(c1ccc(OCc3c(Cl)cccc3Cl)cc1)C1=C(CCCC1=O)O2 9720414 QMHYQFRMNXVMSS-UHFFFAOYSA-N 469.364 6.700 30 40 JKEB C=CCn1c(SCc2cn3cc(Cl)ccc3n2)nc2scc(-c3ccccc3)c2c1=O 12523869 UZPZFRKTOVFYMP-UHFFFAOYSA-N 465.003 5.904 30 40 JKEB CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 13567188 ZLCITBUWGCURJY-DWXRJYCRSA-N 469.541 5.074 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567828 PJZWXMZAIMHYMO-GOSISDBHSA-N 453.510 5.015 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567841 OZKMJUQWUQMPFY-KRWDZBQOSA-N 453.966 5.829 30 40 JKEB COc1cccc([C@@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CC(C)(C)C3)c1OC 13567843 QNRURMVRROJIRX-SFHVURJKSA-N 453.966 5.829 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cccn1-c1ccc(Br)cc1 13881555 MGRILQCCJJETAO-PDGQHHTCSA-N 458.768 5.785 30 40 JKEB COc1ccc(OC)c(NC(=O)c2c(/N=C\c3ccc(C)o3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 15945848 QJMALFKDIMJETB-FOCLHDTISA-N 480.630 6.821 30 40 JKEB C(=N\c1ccc2nc(-c3ccc(/N=C/c4ccc5c(c4)OCO5)cc3)oc2c1)\c1ccc2c(c1)OCO2 16429721 LUTWSEBXDGOLEA-ZNEPZJMHSA-N 489.487 6.453 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(F)cc4)NC3=O)c2C)cc1 16678649 YYHPBSIMTIRLPQ-JLPGSUDCSA-N 462.594 5.971 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 16733819 VHGSOUCPIPGARW-RUZDIDTESA-N 488.540 5.510 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(CCc4ccccc4)C3=O)o2)cc1 18173755 KIANIRDIRJUGGQ-NPLUKTODSA-N 494.572 6.492 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 19892758 QCZJTGCLIZURTA-JHPRIADQSA-N 493.575 5.546 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 19938449 XLBYLVWZUZUKAI-NIYFSFCBSA-N 490.644 5.228 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 20192964 CFNSGSSRGQAQKN-SANMLTNESA-N 494.632 5.184 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c2cc(OC)ccc21 28182591 VDRGQOWVNOCOML-ZRGSRPPYSA-N 459.929 6.518 30 40 JKEB COc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N 33928430 OZLHIOHWBXMVOC-TWJOJJKGSA-N 465.940 5.633 30 40 JKEB CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@@]2(C)[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 34690226 KQJSQWZMSAGSHN-NLJFCRBXSA-N 450.619 6.698 30 40 JKEB Cc1ccc(COc2ccc(/C=C3/S/C(=N/c4cccc5ccccc45)NC3=O)cc2)cc1 35645079 SVYUJLSRRKKAJH-YZSQISJMSA-N 450.563 6.619 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCCC2)c1 59462029 KHNQYJXQLDUXBM-AUEPDCJTSA-N 458.234 5.433 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)ccc1OCc1ccccc1 83293219 RJEOVBQJSZYCOG-HMAPJEAMSA-N 499.419 6.863 30 40 JKEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C(=O)N2C2CC2)cc1 89439211 KNXYPQDYKVKMEH-IQWWUADYSA-N 498.819 5.778 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C4/C(=O)N5c6c4cccc6[C@@H](C)CC5(C)C)cc3)sc2c1 100117519 OOAKNBWLLOUSFM-VLRLOBLYSA-N 451.595 7.025 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(Br)cc1 100505621 MWMBWALHJNKFDA-MGXYOJEMSA-N 460.422 5.833 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1 102590479 WUAAGWFSKWBAIR-NHFXJNLRSA-N 459.370 5.610 30 40 JKEB CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl 102616734 MHBDSUWLVMYPLX-MRXNPFEDSA-N 499.848 5.063 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 106724019 JJAXSSCVEYMURQ-WQRHYEAKSA-N 492.778 5.360 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OCC 214419050 CAEXEKDFWSHNEZ-VXLYETTFSA-N 498.815 6.847 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cc(C)ccc1C 408663963 PGTVEXUXAYVGOE-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(N(C)C)cc1 408742308 VYQSHFALGBBZJY-HYARGMPZSA-N 450.995 5.705 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(OCC(C)C)cc3)S2)cc(C)c1Br 408752428 ANJBJMMNYUDIMN-ODLFYWEKSA-N 459.409 5.992 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)S1 408756912 VEIUWRNPKQXGFY-GRSHGNNSSA-N 473.337 6.152 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 408776713 QPYJXUUAGPOYRU-RQZCQDPDSA-N 493.755 6.497 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc(Br)cc1 408784764 UUNZMIPMKZMTHU-FDAWAROLSA-N 487.485 8.075 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)o2)c(Br)c1 408789786 LJZMVCYWWZVEMS-ROIOHNFESA-N 497.370 5.950 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1Br 408864361 UULPREWAIDUZRK-OQQMXVPDSA-N 485.447 6.640 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCc1cccc(F)c1 408920739 KZPSIGZXIFUABW-UHFFFAOYSA-N 489.587 6.237 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OCC)cc4)NC3=O)c2C)c1 408953377 PBQJELIAXKDJBK-LFVJCYFKSA-N 489.597 5.561 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c1C 408960229 JYKNESKIPNTHGJ-UUYOSTAYSA-N 484.452 7.163 30 40 JKEB Cc1cc(C)c(N=C2S/C(=C\c3cccn3-c3cccc(Br)c3)C(=O)N2C)c(C)c1 409011253 FUOLIQHIJZZZPZ-UDYULTBOSA-N 480.431 6.399 30 40 JKEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)n2)c1 409063837 ADRFUQQJRCYHFX-RPPGKUMJSA-N 499.379 7.050 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1ccc(Cl)cc1 409087306 CBFCXDDTNULGLQ-ZQYDBVKLSA-N 495.019 7.318 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c(C)c1 409093244 YIVHWIIFNDPWBK-WBDLXYTISA-N 460.643 7.219 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2ccccc2OCc2ccc(Br)cc2)nc1 409097333 MYUOULOVLYRRLI-KBKYJPHKSA-N 450.258 5.888 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1 409126485 OOCCCBPUBXDMTG-ULVCWHGLSA-N 471.642 5.600 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1cccc(Cl)c1 409200252 HGGOXXYOAHGYLH-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1Cl 409211638 MIEGFPAOLDOZIF-WYMPLXKRSA-N 459.727 6.649 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1ccccc1 409214218 WXKIJOMCGXUBSC-ZVHZXABRSA-N 457.311 5.938 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1 409217969 RUWGPJRVWJOUPY-BRJLIKDPSA-N 458.739 6.439 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCc1ccccc1C#N 409340118 QQTFABFGKQYORK-CFRMEGHHSA-N 490.581 6.081 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2C)c1C 1531231271 AIASLMRXNBQNGG-SSVJFZKPSA-N 491.433 6.271 30 40 JKEB CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(OCC)c1 1531249794 WRVYUSIEBISBLL-PVLQNKMRSA-N 472.383 5.352 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](CC(C)C)O[C@H]1c1cccc(F)c1OCC(=O)O 2037879355 QQEUBEGYEJQTJZ-ISXFXILCSA-N 460.973 6.795 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)c(OC)c1 648690 COSKMOLYJMYPOL-UHFFFAOYSA-N 495.604 6.344 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 702964 SQMILJSRUFASAH-RUZDIDTESA-N 483.568 5.595 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc2c(c1)OCO2 1001005 ICCZXIFLCSJLMY-NRFANRHFSA-N 458.436 5.121 30 40 JKEB Cc1ccc(/N=C/c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)cc1C 2181767 MEIALYGSKNAMTB-FSJBWODESA-N 464.528 6.631 30 40 JKEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)c1 2393551 HMUPQXZPBVREGZ-OKCVXOCRSA-N 462.557 5.733 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccc(OC)cc1 2423630 YTCCONOGJAVVGR-UHFFFAOYSA-N 483.616 5.825 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1cccc(C(F)(F)F)c1 3063899 QEVITVSIPWFQSX-GTWSWNCMSA-N 492.375 5.832 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)nc1C 8779304 QUJAVJOFKOUTGH-INIZCTEOSA-N 488.974 5.126 30 40 JKEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 8789086 RKLKVACZKFQKLQ-RTLKXSAHSA-N 480.693 5.383 30 40 JKEB COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)c(Br)c2)cc1Br 9397158 BRWQQOJUVMDWSP-XHQRYOPUSA-N 454.162 5.462 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)cc1 9425096 OBOCAZFKAPCENA-AREMUKBSSA-N 480.520 5.341 30 40 JKEB CCCC/N=C1\S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1CCCC 12275045 WBSJTPXUUMTVPQ-ADGFTTEDSA-N 461.425 6.582 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(N(C)C)cc2)OCO4)cc1OC 12349917 POEYYSJSIXTKSW-SLQAJWMNSA-N 498.579 5.457 30 40 JKEB Cc1cccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3O)nc12 12462988 AHVBVLXHMYVOTJ-AUEPDCJTSA-N 468.263 5.636 30 40 JKEB CCn1cnnc1SCC(=O)Nc1sc2c(c1C#N)C=C(/C=C/c1ccc(C)o1)CC2(C)C 13128896 BLNOZQPLGNYQHE-VQHVLOKHSA-N 479.631 5.642 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133828 SNCOQQZZKQXRRW-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB C[C@@H]1CCC[C@@H](C)N1C(=O)CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 16035607 GKAKQGNRVNXNPE-RUEHRCPZSA-N 486.612 5.985 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20192918 UCJMBIRAHCWBID-XMMPIXPASA-N 483.008 5.215 30 40 JKEB O=C1/C(=C\Nc2cccc(C(F)(F)F)c2)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20558876 LFOKVEGOLAPTNG-KGENOOAVSA-N 458.461 5.192 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1Cl 24117413 WDGHFOPWUJTDQV-HXUWFJFHSA-N 497.806 5.185 30 40 JKEB CCOc1ccc(C(=O)/C(=C\c2ccc(N(CC)CC)cc2)c2nc3ccccc3s2)cc1 27025941 BNOWLKOAQUPDIS-LYBHJNIJSA-N 456.611 6.965 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cc(C)ccc1C 28615436 PONLAEKFSQWJKM-SLJQUXCSSA-N 467.660 6.476 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984463 VPZPWCAJFBTCFQ-UHFFFAOYSA-N 492.355 6.181 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 33397156 TZZYVWFXMIOJMV-DEOSSOPVSA-N 495.934 5.317 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3CC)C(=O)N2CC)cc1 33437256 FNRKJGUQJQQDSX-NRWSLJCXSA-N 483.615 5.256 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3cccc(F)c3)c2c1 35164080 WRLKEMBMQJZRDU-YMQVXYQWSA-N 496.538 5.536 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)S/C1=N\c1ccc(C(=O)O)cc1 35656611 NSSOTXGFSXZAFI-VEDQWSTJSA-N 472.566 5.896 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)/C(=N/Nc2ccccc2[N+](=O)[O-])S1 36633748 QBKGHKXMVYOAHH-SDZWUPGVSA-N 486.513 5.142 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(Cl)cc2Cl)cc1 44858654 IACJCABRBVRQGM-HSZRJFAPSA-N 495.410 6.409 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@H]2c1ccccc1Cl 44858773 DCVUIHLEFLYWBB-QFIPXVFZSA-N 464.928 5.586 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc(Br)cc1 59194492 AVFSNTIMZQQJQA-ZMOGYAJESA-N 482.359 5.733 30 40 JKEB Cc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccc([N+](=O)[O-])cc1 100005906 YHJYJPCBAGNQRW-WEMUOSSPSA-N 482.525 5.246 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 100284923 DVGYDEHVROQEIP-UHFFFAOYSA-N 458.602 8.750 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 100477337 LMUGPZXKYOOZGW-HXNPFYCNSA-N 473.554 6.792 30 40 JKEB O=C(Nc1ccc(Cl)c(Cl)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 102058314 WTDNOWTZMRLHHL-UHFFFAOYSA-N 470.065 5.830 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 102896386 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474.163 5.362 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)S/C1=N\c1ccccc1 408882488 NITWNPOJPWPXNP-CDNTZPOJSA-N 476.645 8.176 30 40 JKEB CC[C@H](C)n1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21 408916337 CCVUMSSOFVOINS-GRVCTPCHSA-N 455.583 7.010 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O 408918970 RHBOBGYQCYSLDC-UHFFFAOYSA-N 472.025 6.063 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 408929735 NHEDAPWHBYQAFT-DRMKFXMXSA-N 456.995 5.578 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)S/C1=N\c1ccccc1 408932298 BXFMGSPQJXCIRF-BIFPGVLTSA-N 497.414 6.350 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408935547 HSVJRRHXPBFDIK-WTXGPGAFSA-N 464.609 7.536 30 40 JKEB C1=C[C@@H]2c3ccccc3N[C@H](c3ccc(/N=C/c4ccccc4OCc4ccccc4)cc3)[C@@H]2C1 408938105 KJOFDDWMYBEJDP-SMFRVXFOSA-N 456.589 7.843 30 40 JKEB C#CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC 409085268 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ZOYVNSJZQUKGEQ-UHFFFAOYSA-N 456.727 5.571 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC(C)(C)C 409284259 UYLQITQGVWARHZ-UHFFFAOYSA-N 481.552 6.125 30 40 JKEB Cc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc2n1CC(C)(C)C 409284492 TVIQQZMVEYTMAU-UHFFFAOYSA-N 488.591 7.001 30 40 JKEB CC[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409289227 LONSTHBBJPNRPK-INIZCTEOSA-N 485.426 5.408 30 40 JKEB CCOc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409319751 LGMHEOGJLNVDDQ-UHFFFAOYSA-N 488.813 6.141 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccccc1C#N 409336564 PRTOGRCAKALDAQ-ILEYUIQDSA-N 461.568 5.410 30 40 JKEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccccc1OC(F)F)C3=O 524732686 IQPJLRSSXSWXGZ-VXIUPONVSA-N 465.408 5.100 30 40 JKEB O=C(O)c1ccc(Cn2cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)cc1 1531384930 OBZYOMXLIUBOJO-KCSSXMTESA-N 498.542 5.647 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)c(OC)c1 671172 OKXFQJIZYXMXPQ-HHHXNRCGSA-N 462.590 5.893 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2F)cc1 1411037 SLAUVDDCFXFHNC-SANMLTNESA-N 484.527 5.527 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(O)cc2)cc1 1414727 HTDTZQSWKVFISF-VWLOTQADSA-N 452.510 5.003 30 40 JKEB COc1cccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 1456271 BKATUEUKQNGGGU-KOSHJBKYSA-N 451.588 5.318 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 2085168 KMYYXQZMDZXQOW-FONFATMFSA-N 495.387 7.651 30 40 JKEB FC(F)(c1cc(-c2ccccc2)n[nH]1)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1 3144960 NXUBSRHLSQXTSQ-UHFFFAOYSA-N 486.366 6.621 30 40 JKEB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1OC(F)F 3283899 UBEDHSILFZJEDP-UHFFFAOYSA-N 457.273 5.121 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(Cl)cc1 4786927 QTXSMCZLZQMZSZ-PNDGYVOYSA-N 486.008 5.219 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccccc3C)c2C#N)cc1 6246529 ZGYRIUOQSTZEDH-UHFFFAOYSA-N 467.569 6.774 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 8427017 BFCVXRVKXIQVEH-UHFFFAOYSA-N 459.634 7.836 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1C(F)(F)F)C[C@H](c1ccccc1)CC2 8451260 FESVJJJBUILPKG-MRXNPFEDSA-N 485.506 6.114 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 8738324 NNJHEUKKTSZQQV-FQEVSTJZSA-N 494.569 5.436 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc(Cl)cc1Cl 8821146 SEEUPOPHKPFCOH-RZNTYIFUSA-N 451.684 6.557 30 40 JKEB FC(F)(F)c1nnc2c(N3CCC(=NOCc4ccccc4)CC3)nc3ccc(Cl)cc3n12 8873774 DRINYJNJHHFRGN-UHFFFAOYSA-N 474.874 5.123 30 40 JKEB CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 8951459 RYEIAYMBQLIFJZ-QQZPLFJDSA-N 481.068 5.758 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(OC)c3)sc2c1 9008254 PAKCLQUBDBIXTB-NRFANRHFSA-N 476.510 5.080 30 40 JKEB Fc1ccc(Cn2cc(/C=N/Nc3ncnc4sc5c(c34)CCCC5)c3ccccc32)cc1 9309637 OPIAAXBOTBCCCF-VVEOGCPPSA-N 455.562 6.158 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(C)cc4)c3C)C2=O)c2cc(OC)ccc21 9423651 LFJYQVVUCCGVFJ-MZJWZYIUSA-N 453.538 6.482 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 9460768 XOLDECQCZKFBAB-LJQANCHMSA-N 459.285 5.081 30 40 JKEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21 9465332 NFCBKSYVCVQJCE-ZUVQJFRASA-N 493.401 5.115 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(Cl)cc1 9846378 VXMVGHSECUTJAV-AOKXBXCXSA-N 463.990 5.543 30 40 JKEB COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1 12658548 GSIDIGLXCWJQPN-MAFIHWGDSA-N 480.689 6.629 30 40 JKEB biogenic,in-vitro C=CCn1c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nnc1[C@@H]1COc2ccccc2O1 12756565 QMUHUCTZXYNZFM-KOSHJBKYSA-N 486.597 5.099 30 40 JKEB C=C(C)C[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=S)Nc1ccc(C(=O)OC)cc1 13688564 AYUMGGIKVZCFFO-DEOSSOPVSA-N 464.587 5.981 30 40 JKEB CCN(CC)C(=O)C(=O)[C@@H](S/C(=N\c1ccccc1)Nc1ccc(C)cc1)c1ccccc1 16678377 KXEJTEHHDXRKSG-VWLOTQADSA-N 459.615 6.007 30 40 JKEB CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC(C)C)c1 18285571 ZSMXQFOMGUZSRL-POXUNTTHSA-N 494.591 5.487 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 19848740 JKUITKSAURBJBC-BDYUSTAISA-N 493.534 6.087 30 40 JKEB N#Cc1c(N)nc(SCC(=O)Nc2cc(Cl)ccc2Cl)c(C#N)c1-c1cccs1 19852266 MBJPJPJQSPHEQA-UHFFFAOYSA-N 460.371 5.173 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccnc1 19923328 YFZSRQDNJYRCDN-RUZDIDTESA-N 463.622 5.261 30 40 JKEB Clc1ccc(CO/N=C(\CN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1 20218511 LJTWFJKJQBHPHK-AZPGRJICSA-N 454.401 5.737 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4c(Cl)cccc4Cl)c3C)C2=O)c2ccccc21 28182612 CTSXUJCOGLSPHN-MXAYSNPKSA-N 478.375 7.472 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(OC(F)(F)F)c1)Nc1ccccc1N2 34871122 JHNCCUATCNKAHW-CJAUYULYSA-N 450.460 6.565 30 40 JKEB N#C[C@@H]1[C@H](c2cccc(Oc3ccccc3)c2)[C@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N12 36006123 YKCQOKWUXZMAJZ-BSIRGLNZSA-N 493.566 6.763 30 40 JKEB CCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 64624504 JJMVDGDNGYCDLM-QXMHVHEDSA-N 486.356 8.812 30 40 JKEB in-vitro CC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)=C1C(=O)CC(c2ccccc2)CC1=O 100140255 ZEAZBNSZONONIF-UHFFFAOYSA-N 492.619 6.177 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1ccccc1C 100149440 IRZZKSMSAGOQSC-MOHJPFBDSA-N 454.353 5.072 30 40 JKEB O=C(C[C@H]1S/C(=N\c2nccs2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 100881421 REXIYBZKTCPYOE-UVPKWBSNSA-N 487.404 5.071 30 40 JKEB COc1ccc(Br)c(/C=N\c2ccc(-c3nc4ccc(C)cc4s3)cc2)c1O 100933743 CRMMTCNCRHOWRJ-MSXFZWOLSA-N 453.361 6.499 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCC 101015127 XAHZYDFZWGZSFQ-ZGPWBKFBSA-N 465.637 5.499 30 40 JKEB CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCCCCCCCC 101259700 WMOBLRURFXZUMY-WUKNDPDISA-N 478.846 11.268 30 40 JKEB CCCCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCCC)cc2O)cc1 101655216 IWXOHJZUKBPEEE-UHFFFAOYSA-N 454.651 8.102 30 40 JKEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 102169876 HMSFEFBBPONDJL-SBXHHDGASA-N 476.960 5.392 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 102724724 WLKVNBKHMKSSKO-JBCNATCCSA-N 452.894 5.052 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 102929479 IOBHGKJENJVUDB-UVDRRRQGSA-N 468.578 6.156 30 40 JKEB CCCCCCCCCCCCCCCCCC/C(CC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104145928 QBTKBYQRAHWKGI-ZZIIXHQDSA-N 490.689 9.333 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C=C3C)S/C1=N/c1ccccc1 208452889 GSWOOQGCQQGQPS-WFFFFOTMSA-N 461.631 5.877 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1 254770906 IGLARKWQZKOTRS-SBEYKLCGSA-N 468.582 5.941 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O 408538315 KXFOJXMSLRVHNA-PGMHBOJBSA-N 499.951 5.654 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccco4)o3)c2C#N)C1 408581213 HQJWIHGNVPWWNX-CYBMUJFWSA-N 456.593 5.535 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Br)ccc2OCc2cccc3ccccc23)c1 408592160 LHLVESABEPSRGP-JFLMPSFJSA-N 491.341 6.640 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C/C(=O)c3ccc(C)cc3)c2-c2ccccc2)cc1 408731064 ISDWYCKBKSUWCG-ZBJSNUHESA-N 497.594 7.802 30 40 JKEB Cc1ccc(C2=C/C(=C\c3ccc(OCc4ccccc4C#N)c(Br)c3)C(=O)O2)cc1 408740567 CEAJCWSVXZTMJZ-WSDLNYQXSA-N 472.338 6.190 30 40 JKEB Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(C)c1OCc1ccc(Cl)cc1Cl 408856695 JUVFNYRIHKWBSQ-KKMKTNMSSA-N 453.325 5.819 30 40 JKEB N#Cc1ccc(COc2ccccc2/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 408925416 KNOILFAROGUAGI-KYHGBAKBSA-N 495.604 6.351 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C(=O)N1C 408930360 WAYFUOFLPSRFQS-VTBHSPAGSA-N 476.212 6.411 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1Br 408937077 HROOPZSMWLNVNA-ZYXXKRPKSA-N 487.441 7.733 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409069839 XDKPDRHQIXFQPL-YSURURNPSA-N 496.148 6.084 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC 409074048 XNAXBNMSZWXBQM-DEDYPNTBSA-N 480.948 5.007 30 40 JKEB C=CCOc1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Br 409077360 DVSDZCHHBCLEER-JOBSNELWSA-N 457.437 6.849 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c2C#N)C1 409087196 HAJZNVDXUFDZID-VMJBBSNPSA-N 466.990 7.133 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409201883 OWLOOQMXHXXBSR-DHRITJCHSA-N 464.370 6.137 30 40 JKEB CCOc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1 409202837 TUMSWXIPABCZIY-MZJWZYIUSA-N 460.408 6.564 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409212032 LLIBKOZHZACANJ-WSCLTDIXSA-N 487.065 6.715 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409277369 ASDSZRIYZNXPID-UHFFFAOYSA-N 484.468 5.007 30 40 JKEB CCn1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409282224 PDOPPCJKNMKFFY-UHFFFAOYSA-N 451.368 5.313 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(C(F)(F)F)c2)cc1C(C)C 409289075 DPYFBNAMCNQYAZ-UHFFFAOYSA-N 479.502 6.405 30 40 JKEB O=C(COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1)Nc1ccc(F)cc1 409404279 PBRBUYGABBQMNI-UHFFFAOYSA-N 492.510 5.102 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(Br)c1 1531339320 GJAQXXZCFVSFPG-FSJBWODESA-N 493.199 5.155 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CSc1ncnc2[nH]cnc12 2171245672 RPLOHIUBYIHFNL-PTFFIVOFSA-N 464.635 5.162 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C)cc2)cc1 1411022 AAEUVVQFSKNLLW-HHHXNRCGSA-N 480.564 5.696 30 40 JKEB CCc1ccc(N2C(=O)C(Nc3ccc(C)cc3C)=C(Sc3nc(C)cc(C)c3C#N)C2=O)cc1 1806645 JJZUAZGTIMTREN-UHFFFAOYSA-N 482.609 5.739 30 40 JKEB CCN(CC)c1ccc(/C=N/c2ccccc2/N=C/c2ccc(N(CC)CC)cc2O)c(O)c1 2133411 JAGCZZIZUSBRSB-CZYCKNNWSA-N 458.606 6.291 30 40 JKEB CCOc1ccc2nc(Sc3ccc(/C=N/c4c(C)n(C)n(-c5ccccc5)c4=O)o3)sc2c1 2330535 ZGWMGPWODNSMOG-CVKSISIWSA-N 490.610 5.988 30 40 JKEB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 2369554 MFIXMUYGEDYCBO-UVHMKAGCSA-N 496.379 5.189 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cccs2)c1 2758854 KFLWWSXXKLGDLL-AFMDSPMNSA-N 481.614 5.087 30 40 JKEB Cc1cc(C)c2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)cc3)nc2c1 3032295 FNHCNEKPLDLHNI-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)nnc1-c1ccncc1 3288345 DVDAQSWMZNZZJI-UHFFFAOYSA-N 497.546 5.927 30 40 JKEB C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2scc(-c3ccccc3)c2c1=O 3404226 IJFGZVLGDVAQRR-UHFFFAOYSA-N 493.566 5.378 30 40 JKEB Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4cc(Cl)ccc4N23)cc1 8403715 HBNRTKHPPVURIF-CYXNTTPDSA-N 494.938 5.841 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 8968571 RGGPASSYMGEWMZ-HSZRJFAPSA-N 491.927 5.308 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4)nc3c1[C@@H]2c1cccnc1 9429473 NMDULUUCSSJTMS-LJQANCHMSA-N 457.921 5.007 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 9553613 GYGKXTXVIYSSRY-RBTNQOKQSA-N 454.545 6.382 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Br)cc1 9659755 POTMWHUPIKOYTO-LTUQMTLXSA-N 466.788 5.083 30 40 JKEB COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1 10118743 NYLANVCYWOYUOQ-VULFUBBASA-N 459.771 5.814 30 40 JKEB CCCCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(O)c32)cc1OC 12042805 TYKXIBWPSAVNAZ-FQEVSTJZSA-N 483.634 6.013 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(-c2nc3ccccc3s2)o1 12289586 BMZMHLVWEKTTGM-NDEPHWFRSA-N 476.601 7.910 30 40 JKEB Cc1nn(-c2ccccc2)c2sc(C(=O)[C@@H](C#N)c3nc4ccccc4n3Cc3ccccc3)cc12 12523741 TWHWQXDKECKOEE-HSZRJFAPSA-N 487.588 6.284 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1OC 12652443 CPBMROYYKZBPEP-MYUZEXMDSA-N 471.557 5.782 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)cc2)c1 13551926 FAEYISFCCVEAKW-AREMUKBSSA-N 480.520 5.341 30 40 JKEB Cc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 13656338 MWQDEPPIDNWGEP-YVNNLAQVSA-N 493.309 5.459 30 40 JKEB Cc1ccc(C)c(OCC(=O)Nc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)c1 13941653 LTFXDJQJMZMTPE-VGOFMYFVSA-N 464.359 5.980 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C)cc1 14134208 DWFOKTJEOSPEQL-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB Cc1n[nH]c(=S)n1/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 16363381 DVMKDWNNXJNOIR-FSJBWODESA-N 453.365 5.626 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16729571 IPEITWCYDYHIBV-NRFANRHFSA-N 476.554 5.008 30 40 JKEB C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S 16769656 ZZGQVDXFFUFYDD-UHFFFAOYSA-N 496.851 6.120 30 40 JKEB N#Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 22350686 KZAQQVQZSPDFSV-UHFFFAOYSA-N 454.857 5.215 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2C)O/C(=C\c2cn(C)c4ccc(OC)cc24)C3=O)cc1 28182457 KJACUDCEGZZFEZ-ZMFRSBBQSA-N 483.520 5.477 30 40 JKEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 33380343 XXMGOWTXCSGHFK-NUGSKGIGSA-N 491.238 5.161 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C(C)=O)cc1 33905084 OKXYXXAJPWAQNP-ZMPCKTLKSA-N 453.589 5.282 30 40 JKEB Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 34897653 PGRLCKCMBDIDRX-HHHXNRCGSA-N 469.541 6.917 30 40 JKEB CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2cccc(Oc3ccccc3)c2)s1 36611905 PFJXSVYUFOOZSQ-NRFANRHFSA-N 496.514 6.409 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(C)cc(Br)c4O)c3)nc2c1 38180039 DGPMDQYQHARJSU-JZNDDVEWSA-N 463.375 7.535 30 40 JKEB O=C1N/C(=N\c2ccc(Br)c(Cl)c2)S/C1=C\c1cccn1-c1ccccc1 59678221 NBCPDYDXIJNTON-PDGQHHTCSA-N 458.768 5.785 30 40 JKEB CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC(=O)[C@@]3(CCC4(C)C)CC[C@]21C 72330338 HYYIFEJGPOPWTL-LFNPZZDFSA-N 469.710 7.234 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 78547309 CPZWJXWCHMUYME-JOCHJYFZSA-N 457.954 5.132 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/Cc4cc(C)cc(C)c4)NC3=O)o2)cc1 83262588 ZKBMBDBMJMVHLB-UCQKPKSFSA-N 460.555 5.500 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cn(Cc4ccccc4C)c4ccccc34)C(=O)N=C2S1 97964984 OUQMCKVRDQWVTJ-ZEAYLUBASA-N 497.668 6.978 30 40 JKEB Clc1ccc2oc(-c3cccc(/N=C/c4cc5c(cc4Br)OCO5)c3)nc2c1 100507141 DSVMKDMAMHEODY-YSURURNPSA-N 455.695 6.390 30 40 JKEB CCCC(=O)C1=C(Nc2ccc(NC3=C(C(=O)CCC)C(=O)CC(C)(C)C3)cc2)CC(C)(C)CC1=O 100708264 PMAMFIIBGRBOKD-UHFFFAOYSA-N 492.660 6.535 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 101287083 ZBQLZEOHKRJZBH-MRJHHRETSA-N 485.323 5.481 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1 102534280 MCLZWODNCRMQSS-HOGKFDNTSA-N 492.503 5.600 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)[C@H](C(=O)OC)[C@H](C)C4)ccc21 102560318 YBTJRSSOHJZJLW-LNSFUUPVSA-N 479.580 6.045 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1 102704299 BNJWSOXPFCVRHW-UUALVTFQSA-N 485.580 5.341 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102881780 DEMSPFBIDLRWEZ-MOBKVPTQSA-N 490.606 6.081 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N/c1ccc(/C=C/c2ccccc2)cc1 103459436 WUCWKMZCXRYMAX-JSJLPMLGSA-N 483.662 7.241 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]34O[C@@]23CC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@]24C)C1(C)C 118936327 OTZBAICASWHSOB-CHQCIBLBSA-N 486.781 8.341 30 40 JKEB CCCCCCCCCO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21 169682692 AWHHNRKKGBUCLW-UBCNIHEASA-N 466.659 5.999 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=Nc4ccc(C)c(C)c4)NC3=O)c3ccccc32)c1 408544046 RNPAZTRXECNKNR-YSMPRRRNSA-N 495.604 5.985 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(C)c3C)c2-c2ccccc2)cc1 408739751 FGRILQKLEYTQQC-QCFMCPCVSA-N 498.626 8.355 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(OC)c3)c2-c2ccccc2)cc1 408740948 FLDZEHNAQFGQRT-GZZLJNBRSA-N 472.588 7.969 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(F)c1 408766615 VXHCNRIJXBRFHQ-XYGWBWBKSA-N 476.573 6.257 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)cc2Cl)c1 408790360 VVGGQUPTIHETKE-LUAXBZEPSA-N 492.984 6.159 30 40 JKEB CC/N=C1\S/C(=C\c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)C(=O)N1CC 408848636 RZTNCCWNGOTSQC-JWMLTMDESA-N 461.543 5.639 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1 408855343 CIGDSAOCBBJYRF-OYKKKHCWSA-N 495.000 6.136 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)S1 408873726 VESDFMWATDVGIZ-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB O=S(=O)(N/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1 408886154 IMODJIDBGOJBDG-WYMPLXKRSA-N 469.777 5.538 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4cccc(C)c4)c4ccccc34)C(=O)N2C)cc1 408912400 QCOBWOBRELJDNZ-KWUUABPOSA-N 465.622 6.849 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1 408913814 UGLBQOGLDRZZDC-KKPGAIEDSA-N 486.593 5.994 30 40 JKEB Clc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)ccc1OCc1ccccc1 408945198 WEHQFYQIIKUSKF-LFOPGOFBSA-N 491.034 8.496 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc2ccccc2c1 408959646 CNAYOKQXPKYRBK-SBEYKLCGSA-N 452.583 5.930 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)cc2)SC(=Nc2ccccc2)N1CCc1c[nH]c2ccccc12 408960677 NQGXDOVSKQYATE-JLMJRITGSA-N 492.648 6.615 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)o1 408960766 ISBCAMISNACKJV-NLIPKUAKSA-N 484.533 6.350 30 40 JKEB COc1ccccc1/C=N/c1ncnc2oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c12 408974645 FXITYKPUKUQGNO-FMFFXOCNSA-N 481.555 7.983 30 40 JKEB Fc1ccc(COc2ccc3ccccc3c2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409050770 ZNPNODJGEGFVPE-KNBZMSCYSA-N 462.340 6.272 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(Cl)cc1Cl 409088801 LYQTXSUIAKSVEP-ORBVJSQLSA-N 470.278 6.441 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C#N)C1 409089146 LYCYVMNITYXZFX-VMJBBSNPSA-N 457.426 8.088 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1 409105781 KNBYYDUWFLKYLV-YSURURNPSA-N 479.693 5.570 30 40 JKEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 409137532 XYVVFGSTPFBUBM-UHFFFAOYSA-N 496.350 5.512 30 40 JKEB CCCN1C(=O)[C@H](Cc2cc(Cl)cc(Cl)c2OC)S/C1=N/c1ccc(OCC)cc1 409143168 VNHVJQFPIAWOKC-YPYXJLKGSA-N 467.418 5.985 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(OCC)c1OC 409158646 PCUYAKUTFNHENV-DEDYPNTBSA-N 488.403 5.821 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2cccc(F)c2)cc1C 409208383 FQDMXXGKMSNMPW-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB Cc1c(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)c2ccccc2n1Cc1ccccc1C#N 409215550 AZYKVQCTXUJTLU-MSXFZWOLSA-N 487.581 5.105 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3C)o2)S/C1=N/c1ccc(F)cc1 409238264 MGHMJGJBDMICCE-YWIDBZNQSA-N 464.518 5.805 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(Cl)cc2)cc1 409277468 AMBKIASALJNMOZ-UHFFFAOYSA-N 471.988 6.559 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409280954 MPMFEEVOYBNARG-UHFFFAOYSA-N 457.917 6.133 30 40 JKEB Cc1[nH]c2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409309158 CJORLBPVSJHKJY-UHFFFAOYSA-N 463.379 5.879 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2C)o1 409312714 HENDWALYUZRJCV-UHFFFAOYSA-N 494.345 5.260 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409357837 KGJWSDJSNSZAOT-DEOSSOPVSA-N 491.661 5.247 30 40 JKEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(C#N)cc2)c(OCC)c1 409375306 ITGMXPXXXNQFQY-XMMPIXPASA-N 475.570 5.304 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)SC1=Nc1ccccc1 409385822 JNQXZLSUCNNAFB-JHKOBTARSA-N 495.963 5.730 30 40 JKEB O=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575242663 CQQMFGXYPCZSSS-UHFFFAOYSA-N 491.353 7.807 30 40 JKEB CCOc1ccc(-c2ccc(/C=N/n3c([C@@H](C)CC)nc4ccc(Br)cc4c3=O)o2)cc1 1531269739 GRKOAMUORYUCQG-ZXSUQFSISA-N 494.389 6.213 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2cccc(F)c2)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037875284 NKNZCHWEWAWSHJ-JUIYCPNDSA-N 498.953 7.260 30 40 JKEB COc1ccc(CC(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)cc1 2158804 PPFBKUAFHATKME-UHFFFAOYSA-N 487.559 6.525 30 40 JKEB O=C1/C(=C/c2ccccc2Br)Oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc21 2399599 GJPFRYLHJOSDSQ-APSNUPSMSA-N 497.213 6.340 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)cc1 2550083 JCOZUBBLXNIWGG-MWAVMZGNSA-N 492.604 5.827 30 40 JKEB COc1ccc(NC(=O)c2ccc(NC(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1 2637388 QCEGDTJPFNJPAU-UHFFFAOYSA-N 477.520 5.504 30 40 JKEB Clc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)cc1Cl 3113739 COUMIFZVVNVRLM-YCPBAFNGSA-N 490.140 7.043 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1 3283191 CZRUORVULBPSFP-KRWDZBQOSA-N 460.555 5.119 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCCCC2 3292533 ASEZKPHJTMDTFR-UHFFFAOYSA-N 493.635 6.022 30 40 JKEB N#CCCn1cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c2ccccc21 3340030 FMYOVGQRTMYNTJ-UHFFFAOYSA-N 493.950 6.463 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)cc1C 4109129 WJPIOWYOHIMFJK-SMTACHQSSA-N 461.587 6.621 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 6280396 RAFISAGLNNTXQF-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1Cl 8811397 VAKKSXCQRREXTI-UVHMKAGCSA-N 463.792 6.748 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 8894537 WLUVOYWXEJNLBM-QHCPKHFHSA-N 454.551 5.950 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 8921868 CWKGLTMQAPCFIT-AFJIDDCJSA-N 499.567 6.669 30 40 JKEB C=CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCc1ccc(Cl)c(Cl)c1 9426770 VUHHKDHPPZFXCM-UHFFFAOYSA-N 463.390 5.002 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(C)o3)cc2)c1 9435227 WFCUPMJNTGCMOA-AREMUKBSSA-N 483.520 5.847 30 40 JKEB CC(=O)N1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C#N)C1 9639545 KQDDGMDAMBIHNL-UHFFFAOYSA-N 458.568 5.053 30 40 JKEB COc1cc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC 9731809 WNWJHVNTNYRMQQ-JOCHJYFZSA-N 494.979 5.282 30 40 JKEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2Cc2ccc(F)cc2)cc1 12420332 IEWKBEYATHIPHS-PQHDRGKASA-N 493.560 5.003 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(C3CCCCC3)cc2)c([N+](=O)[O-])c1 12561305 QCGPVDCEZMSSMC-XIEYBQDHSA-N 472.611 5.509 30 40 JKEB C=CCSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 12768522 UVXITYWVTSIJJQ-UHFFFAOYSA-N 459.596 5.395 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\CCc2ccccc2)c1 13286136 XLWJIYKTYAFGGM-CNPBBGJZSA-N 492.069 6.738 30 40 JKEB Cc1ccc[n+](/C(C(=O)c2ccc(OC(F)F)cc2)=C(\S)Nc2ccc(SC(F)F)cc2)c1 13301710 JQRCHFACWDZHLK-UHFFFAOYSA-O 495.543 6.250 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 14087882 QJVZNSZGNJQETJ-UHFFFAOYSA-N 498.033 5.551 30 40 JKEB CCOc1ccc([C@H](C)NC/C(O)=N/c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 20176375 XMDGCROZNXQRPV-ZDUSSCGKSA-N 450.391 6.454 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1cccc(Cl)c1 20196491 RDNLCGDDRSRKRB-LQKURTRISA-N 454.954 5.459 30 40 JKEB CC(C)(C)c1cc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc(C(C)(C)C)c1O 26787117 MXZZLXXPFZTYFF-UHFFFAOYSA-N 499.076 6.888 30 40 JKEB COCc1cc(C)nc(N/N=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)c1C#N 32109673 YEWBARUJACHUPJ-NVJOKUIPSA-N 485.371 5.749 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3ccccc3S2(=O)=O)cc1 32984303 UFNADNNRCUJWSM-UHFFFAOYSA-N 497.572 6.527 30 40 JKEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1 34706496 QNSDPTQOVWVKAN-SRZZPIQSSA-N 458.272 5.119 30 40 JKEB COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO 45356559 RQYVKBOWLRVISJ-UHFFFAOYSA-N 462.909 5.009 30 40 JKEB N#Cc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)s2)c(C#N)c2sc3ccccc3n2c1=O 96306132 ZCYHYMKYSPLYGH-UHFFFAOYSA-N 477.492 6.672 30 40 JKEB CCCCCCCCCCCCn1c(N)c(C(=O)NCCCCCC)c2nc3ccccc3nc21 97954514 WCIHUKINTNTUJE-UHFFFAOYSA-N 479.713 7.398 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1 100136623 KPRLEQTWOIFKTE-IQGLISFBSA-N 498.044 5.704 30 40 JKEB O=C(Nc1cccc(/N=C\c2cc(Cc3ccccc3)cc(Br)c2O)c1)c1ccccc1 100554246 SERYNPDZLRAPAC-MIXAMLLLSA-N 485.381 6.748 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 102534241 VWNVOKUQZOBYOV-AYWGPLOBSA-N 462.933 5.493 30 40 JKEB COc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1OCc1ccc([N+](=O)[O-])cc1 113834840 CCULDKDKLMSNIX-HYARGMPZSA-N 461.499 5.074 30 40 JKEB Cc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=NN(c1ccccc1)c1ccccc1 255004299 YHSHLDSZGSBCPB-UHFFFAOYSA-N 481.643 8.374 30 40 JKEB O=C1/C(=C/c2ccccc2I)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1 408551614 OQZSPPOPFXYJHE-STOICXDXSA-N 490.366 5.074 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(OCC)c2)SC1=S 408574235 LDCOCWRRUUWUGI-HMAPJEAMSA-N 482.627 5.107 30 40 JKEB CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)O)o1 408631318 HLJCOPYMZQKXOD-ZDLGFXPLSA-N 486.347 5.063 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1Br 408739670 YWRHIUZCLDSPEO-ZDLGFXPLSA-N 463.784 5.867 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(I)c3O)S2)cc1 408760185 TZVMWUHSBOXPOI-NVNXTCNLSA-N 484.746 5.104 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408772642 QBZYQDCLMCNQDK-CBIIRDDDSA-N 487.419 5.022 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccc(C)cc1 408794960 UGXZVFWGOPFCHT-HHHXNRCGSA-N 495.575 5.714 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)ccc2OCc2cccc3ccccc23)nc1 408895546 NFSKAAFHEDJSGL-LGJNPRDNSA-N 477.318 5.931 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C)cc1 408898214 PEZCACCCCPFIQJ-UHFFFAOYSA-N 492.015 6.279 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(C)cc1 408898620 QIZNMHPTNACMQB-UHFFFAOYSA-N 471.597 6.016 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)S/C1=N\c1ccc(C)cc1 408909101 CEHIGYASWOHQGJ-HUOZHCEOSA-N 461.543 6.486 30 40 JKEB O=C1C(=Cc2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C(=O)c2ccccc21 408913986 WSHYBRCWHQXETA-UHFFFAOYSA-N 471.709 6.283 30 40 JKEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(C2CCCCC2)C1=O 408914243 UCSZDZLGKWAFON-GEZLPURSSA-N 456.611 7.094 30 40 JKEB CCCN1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)S/C1=N\c1ccccc1 408914876 YJKHCGUMFFCWPN-FHANCIAUSA-N 478.617 7.433 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)S/C1=N/c1ccccc1 408928493 ALCPVVQNPUZILM-BBEZHHDZSA-N 490.610 5.948 30 40 JKEB CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 408959797 GBEALWUGYRYMMR-RMRLMXDISA-N 460.647 5.901 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1 409012582 KNMAQFIJGQPEIC-RPNTZMPASA-N 451.588 6.228 30 40 JKEB Cc1cccc2c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n(Cc3ccc(Cl)cc3)c12 409031928 BPFPRLBVIMUBFU-TWUOJQIPSA-N 479.827 6.674 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 409090409 PIPQZIAYCOTGDY-AQBZCYANSA-N 474.969 6.169 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OCC)c1OCc1ccccc1 409096184 JPGKBOZIUWQSIY-OKCVXOCRSA-N 499.489 6.766 30 40 JKEB O=C(O)c1ccc(COc2c(Cl)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Cl)cc1 409100965 XMILWKIVOYPQTK-HIUVJMHLSA-N 484.261 6.130 30 40 JKEB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 409164505 JLMHMGYKEOYLPB-CIAFOILYSA-N 457.511 5.110 30 40 JKEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 409172219 DGMLCTSUFKHWGV-DGJJJGPMSA-N 477.608 6.151 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)cc1 409213966 VPFNFFWGQVWXTD-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)S/C1=N/c1ccc(OC)cc1 409234578 LQYYVWLLIJFIIG-SNEUTOQVSA-N 494.616 7.051 30 40 JKEB Cc1ccc(COc2ccc(Cl)cc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409293158 XBIJPLGZGGZZCW-UHFFFAOYSA-N 496.792 5.890 30 40 JKEB C=CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1OC 409294208 AGRANRNHIABESU-UHFFFAOYSA-N 479.458 5.538 30 40 JKEB N#Cc1ccccc1Cn1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409297679 UWMOLHULLUIZAQ-UHFFFAOYSA-N 485.591 6.201 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409341195 DKWYQWCZIKLYEG-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409357263 POSGWBDUJMVDRJ-QHCPKHFHSA-N 495.624 5.078 30 40 JKEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1F 409400864 BEYQMMQBSFVVBV-UHFFFAOYSA-N 486.550 6.396 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409402641 INLFYQQKXSJALL-UHFFFAOYSA-N 488.547 5.272 30 40 JKEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)OC(C)C 409406678 YEDRJIBNOZGRGP-UHFFFAOYSA-N 478.552 5.160 30 40 JKEB COc1ccc(Br)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531123858 AYGUHXRDCYPEKR-KSEXSDGBSA-N 493.199 5.110 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(O)cc2)c1C 1531347678 RYERJODCCRQNMK-FYDYWCEBSA-N 493.405 5.668 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(C)c2)[C@H](C)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O 2037875238 MHIWWWBTJGZSJQ-BVXVRMPYSA-N 498.663 7.610 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2Cc2ccccc2)cc1 722029 VRBQGSMIROEVGP-VUTHCHCSSA-N 480.593 5.944 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1OC 1077303 UGVGOYZECDSZMY-ADXZGYQBSA-N 484.552 5.802 30 40 JKEB CCOc1ccc(C2=C(/C=N/c3ccccc3OC)[C@H](c3ccccc3)c3ccccc3O2)cc1 2054284 CFOPAGBUGQATDM-GQCRFCPSSA-N 461.561 7.432 30 40 JKEB COc1ccc(OC)c(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c1 2222672 ZZXPVLWNEFUQLG-KSEXSDGBSA-N 457.309 6.206 30 40 JKEB C=C(C)CSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)C[C@H](C(C)(C)C)CC4 2302207 JGMONBMOOJJAGO-QGZVFWFLSA-N 478.687 6.223 30 40 JKEB Cc1cccc(/N=C2\S/C(=C\c3cccc(Cl)c3Cl)C(=O)N2c2cccc(C)c2)c1 2807405 XHAKGAOJPZEEDV-QFVKKHJYSA-N 453.394 7.419 30 40 JKEB O=C1/C(=N\OCc2c(Cl)cccc2Cl)c2ccccc2N1Cc1ccc(Cl)c(Cl)c1 3063887 AFMLUWMNZDMOOU-MEFGMAGPSA-N 480.178 6.768 30 40 JKEB N#Cc1ccc(Oc2ccccc2N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)cc1 3097055 CZDFFRGIMKQCLC-UHFFFAOYSA-N 488.455 5.080 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821121 LCHREUTYUOQJEN-VCHYOVAHSA-N 493.850 6.419 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(C)cc1 8837120 PIGONDGFOLZMGF-XKBDTSMFSA-N 478.629 6.830 30 40 JKEB biogenic Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9008278 FHFKKAMKYRFHEZ-IBGZPJMESA-N 477.523 5.357 30 40 JKEB C#CCOc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OCC 9197536 HUITWZUSMPQZFV-FOKLQQMPSA-N 456.167 5.290 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)Nc1ccc(Cl)cc1)c1ccccc1N2 9264148 WTNCBZTULSAGBU-VWLOTQADSA-N 478.379 7.206 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O 9265317 LCEOVNMJPYXCCS-DHRITJCHSA-N 493.544 5.496 30 40 JKEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9272966 VTCPTSZDDCYPDE-KXBFYZLASA-N 466.748 5.404 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2Cc2ccccc2)c(C)c1 13451772 QDSRDWSXSUOTJL-SCMILFJUSA-N 457.624 6.478 30 40 JKEB CN(C)C[C@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1 13598013 LJSDVNGNHSUNGO-OZNIXHKMSA-N 463.581 5.383 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1 13635227 HEVNDYCKXKXFJW-HAHDFKILSA-N 464.974 6.209 30 40 JKEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3Cl)n2)cc1 16729089 XXUMUIWSJLKZOU-UHFFFAOYSA-N 460.908 7.150 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 21722668 MHSYWEYUSMWHDZ-SANMLTNESA-N 461.949 5.860 30 40 JKEB N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1-c1ccc([N+](=O)[O-])cc1)CCCC2 22027809 ANFIFDVQCQWNMH-UHFFFAOYSA-N 497.532 5.489 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C(C)C)nnc1[C@@H]1COc2ccccc2O1 23054898 NSQGNMCMFRHITR-NRFANRHFSA-N 464.591 5.139 30 40 JKEB C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCN(C(c2ccccc2)c2ccccc2)CC1 27586212 SCRPRJCABHVYES-UHFFFAOYSA-N 499.662 6.345 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3cccs3)c2c1 35164103 HMOZOMVZDJFSSI-CJVCNUQRSA-N 484.577 5.459 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)c(Cl)c1 59193576 WJQFNROESGESTD-UHFFFAOYSA-N 499.390 6.709 30 40 JKEB CC(C)=NNc1nc2cc(C)c(NC(=O)COc3c(C)cc(Cl)cc3Cl)c(C)c2s1 72228862 GCBDSVCRUYMQLY-UHFFFAOYSA-N 465.406 6.354 30 40 JKEB FC(F)(F)c1cccc(/C=N/Nc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)c1 100407727 NIERQVWRAHKRKP-YLKCYHHESA-N 452.280 6.132 30 40 JKEB N#CC(C#N)[C@@H](C1=C(O)[C@H](c2ccccc2)C(=S)[C@H](c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 100683325 HOLORYGJWUYJIY-KMDXXIMOSA-N 493.544 5.674 30 40 JKEB CCCCCCCCCCCC(=O)c1ccc2c(c1)OCCOCCOCCOCCO2 100923894 ILCXESVUIUTCQT-UHFFFAOYSA-N 450.616 5.611 30 40 JKEB CCCCCCCCCCCCCCOC(=S)SCC(=O)N(CCC#N)CCC#N 100931356 CNAYMXPEMBYLGQ-UHFFFAOYSA-N 453.718 6.378 30 40 JKEB O=C(c1ccc(O)cc1)N(/C=N/c1ccc(Br)cc1)c1ccc(Br)cc1 101548218 MEAMBINXFLAJJP-YDZHTSKRSA-N 474.152 5.924 30 40 JKEB CN(C)P1(N(C)C)=NC(C(Cl)(Cl)Cl)=NC(=NN(c2ccccc2)c2ccccc2)N1 334158903 NLERULVYNOYUSA-UHFFFAOYSA-N 486.775 5.537 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC#N 408781077 RGMMFKUSDIHQMU-CBIIRDDDSA-N 484.419 5.242 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)S1 408785184 ZJCFKTRBMKRBPO-WQRHYEAKSA-N 466.975 6.161 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(Cl)c1 408791412 XHVBUJYHZJBFIP-RUZDIDTESA-N 485.967 5.969 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)S2)cc1 408847188 MEOVLGDDMASPAX-NHDPSOOVSA-N 481.961 5.346 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)ccc1OCC(=O)O 408909198 GRJKQANWBHJEGC-ANPMGERTSA-N 488.565 5.524 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc12 408915279 ZACXDSHJUWIXIX-JTXWBVMGSA-N 492.644 7.823 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC#N)c(Cl)c2)C1=O 409001985 LJGKFHVHJXNUJM-ATVHPVEESA-N 475.353 5.439 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2)o1 409049580 WSPQLFJVGRPLCE-OATTVJMTSA-N 478.935 5.826 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1 409050315 UJAAYTNQGLMEMJ-MZJWZYIUSA-N 451.309 7.384 30 40 JKEB CC(C)N1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)c2ccccc21 409149411 FPZMXUWRYOQWHY-BYNJWEBRSA-N 478.017 6.408 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N/c3ccc(C)c(C)c3)cc2Br)c1 409202300 QYVPHCJBRQZOQP-VULFUBBASA-N 451.364 6.142 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1cccc(F)c1 409214970 VOFVNROGTFMJRD-ZMOGYAJESA-N 461.274 5.769 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3C)c2C)S/C1=N/c1ccc(F)cc1 409223257 DZQSMVRBTDMHGF-ZLYYQPRPSA-N 467.997 6.819 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)cc1 409226484 TTXXORNQZJHWON-UHFFFAOYSA-N 470.569 5.056 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1-c1ccccn1 409234630 OEZNOBSQRIMNMY-PDGQHHTCSA-N 453.365 5.143 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N/c1ccc(F)cc1 409244710 HPTGZQHBSZLXTQ-FYCBZXFJSA-N 467.478 5.626 30 40 JKEB COCCn1c(C)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1C 409296272 SQQSIHJUWGFVGE-UHFFFAOYSA-N 486.616 5.451 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br 409299958 WIKWISKIPRTXSL-UHFFFAOYSA-N 474.314 5.463 30 40 JKEB CC[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409327859 XHZAKOAXFXYDCN-IAGOWNOFSA-N 499.453 5.798 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409347029 NBKPFVPCZDQUJH-XMMPIXPASA-N 491.661 5.247 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1531225149 TZPVFDSAWAJFAA-ZMOGYAJESA-N 481.306 5.162 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(C)c1C 1531259234 YFEFWNLZNBKNLB-CVKSISIWSA-N 467.411 5.211 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)Nc3cccc(OC)c3)n2)cc1 662331 ZACJEDYNOQMONH-UHFFFAOYSA-N 487.606 6.097 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2cccc(O)c2)c1 1450559 MGVJPVJZEXWUMN-HSZRJFAPSA-N 486.549 5.410 30 40 JKEB COc1ccccc1N/C(S)=C(/C(=O)c1cc(C)n(-c2ccccc2F)c1C)[n+]1ccccc1 3302834 JSLJDMHDNYZVLN-UHFFFAOYSA-O 474.581 5.580 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 4168572 QALKUNGGFMIWBA-QFIPXVFZSA-N 451.364 5.364 30 40 JKEB Clc1ccc(COc2ccc(Cl)cc2/C=N/NCc2ccccc2Cl)c(Cl)c1 8811776 QCCJIEVZSRCDLC-KKMKTNMSSA-N 454.184 7.003 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1cccc(Br)c1 8821160 OKVJGBZSKPPZKN-AUWJEWJLSA-N 461.690 6.013 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C#N)C1 8831559 STOQUGKGXVICGH-LBPRGKRZSA-N 466.544 5.040 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 8894375 SIYJUPRMLSOBBH-QHCPKHFHSA-N 472.541 6.089 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 8981005 WDMFIPCTHXQZKM-QHCPKHFHSA-N 488.540 5.925 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 9234387 FBGXCPXEKDRMNJ-MYYYXRDXSA-N 459.567 6.049 30 40 JKEB Cc1cc(/C=N/Nc2ccc(I)cc2)c(C)n1-c1ccc(N(C)C)cc1 9259270 NAEHTPTUKROVNB-OEAKJJBVSA-N 458.347 5.211 30 40 JKEB Brc1ccc2nc(N/N=C/c3ccc4cccnc4c3)nc(-c3ccccc3)c2c1 9354831 RNMRNCYRNUPCHW-JFLMPSFJSA-N 454.331 6.054 30 40 JKEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccccc1[N+](=O)[O-] 9561892 VRHBSZBHUBGMLI-NOSWHCRJSA-N 468.579 5.361 30 40 JKEB CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 9780976 QLBRYIJFNJYPHL-QHCPKHFHSA-N 486.641 5.885 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/N=C/c1ccc(Br)cc1 9948936 WZKZIZSVZPPJFL-NDILIQOGSA-N 460.951 5.133 30 40 JKEB Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)cc1Cl 12960551 GYHALSBDBMJGAQ-JVCXMKTPSA-N 461.392 7.708 30 40 JKEB COc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)O)C2=C1C(=O)CC(C)(C)C2 13897964 NZTIJIPYFZXDER-UHFFFAOYSA-N 486.008 5.509 30 40 JKEB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)N(CCC#N)c3ccc(F)cc3)[nH]c(=O)c12 16091142 XNMORFCMWUVDIG-AWEZNQCLSA-N 472.611 5.060 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 18083965 DGCWECCULFOHPD-XUXMYZBRSA-N 470.550 5.754 30 40 JKEB COc1ccc(CN/N=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)cc1OC 20196600 VGFCCIONWWVHIU-STBIYBPSSA-N 471.513 5.468 30 40 JKEB CC(C)CN(Cc1c(O)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)CC(C)C 20649213 XCUZZKZHOCZPQU-AQHIEDMUSA-N 471.981 5.642 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cc(Br)ccc1OC)C2=O 20650429 DDMWHQORXQZJRD-HAHDFKILSA-N 488.422 6.182 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)cc1OC 27533684 XUWNLUAKGMLUOH-RQZCQDPDSA-N 456.873 5.658 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1Cl 38193498 SEBAFDIJOSKKDQ-VROXFSQNSA-N 491.729 5.439 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3c(Br)c(C)n(-c4ccccc4)c3C)S2)c(C)c1 59104963 ROQXQUKLKFGUJD-BKUYFWCQSA-N 480.431 6.365 30 40 JKEB Cc1c(Br)c(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1ccccc1 59104987 JCIQNJKVGQZJAP-FOKLQQMPSA-N 466.604 7.023 30 40 JKEB CCCCCCCCCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(F)cc2)c(O)c1 68603584 HWUMPHOIQYGARO-INKHBPHZSA-N 497.695 9.310 30 40 JKEB COc1ccc(C(=O)Nc2c(C)cc3nc(NN=C(C)C)sc3c2C)cc1Br 72228726 AOOXBHOBVPMYLY-UHFFFAOYSA-N 461.385 5.744 30 40 JKEB C=CCn1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 83253198 XDOXSIOBOFKNLF-VJJXQLHZSA-N 463.606 6.500 30 40 JKEB CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCN)OC(C)=O 85425663 LEBRETLBLINJDM-HSZRJFAPSA-N 481.611 5.508 30 40 JKEB in-vitro CCCCCCCCOC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 97998494 WHSGHVWRXKIBRQ-UHFFFAOYSA-N 450.970 6.327 30 40 JKEB C=CCn1c(C)c(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c2ccccc21 100104908 UCSWOUOZCQAGPO-RDRPBHBLSA-N 459.659 6.889 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S 101004895 ARRYLAWOYQKYOH-HKWRFOASSA-N 486.707 5.633 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 101287295 PMVOXODZPGFDFP-SBXHHDGASA-N 458.514 5.298 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 102508043 MLZFKHUKHTYWGE-AYWGPLOBSA-N 476.598 5.908 30 40 JKEB Cc1ccc(C)c(/N=C2/S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccccc2Cl)c1 102962299 PGIKCJXUGGPYDC-XKJZTMLSSA-N 496.007 6.256 30 40 JKEB CCCCCOc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1 103050166 UQZCUCZNTJCTPY-XMMPIXPASA-N 477.630 5.605 30 40 JKEB O=C(CO/N=C\c1ccc(OCc2cccc3ccccc23)c(Cl)c1)Nc1ccc(Cl)cc1 107826163 VYVPMBPXGPINOX-FDVSRXAVSA-N 479.363 6.715 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 118917023 CCKNOAYOJLVIGT-HFVPUTINSA-N 474.588 6.263 30 40 JKEB CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 217460886 FMOHMURIFFIQTM-LYVYPOQBSA-N 492.853 9.082 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 408597435 ZMDZGEYBNCQZCO-UHFFFAOYSA-N 479.005 5.889 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)c1C 408752734 JUBFISXQMBCCCB-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB COc1cccc2c(/C=C3/SC(=Nc4ccc(Cl)cc4)NC3=O)c(-c3ccccc3)[nH]c12 408847878 VONYVMNJJJSVLR-KGENOOAVSA-N 459.958 6.389 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408851782 NZUMGUBZCUXUCU-BOFDKALNSA-N 462.615 6.443 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408946759 ZGBMYBCRGMEUSG-GJGHUJBWSA-N 452.985 7.238 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1c(OCC#N)ccc2ccccc12 409029524 AOPILRGNAKTAQJ-UVTDQMKNSA-N 457.358 5.244 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OC 409056954 FOBKDWMJLJTQKK-BOPFTXTBSA-N 480.767 5.917 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OCC)c1OCc1ccccc1 409068041 HEKKNBAZRATRII-UHFFFAOYSA-N 484.592 6.521 30 40 JKEB CSc1cccc(/N=C2/S/C(=C/c3ccc(-c4cccc(C(=O)OC(C)C)c4)o3)C(=O)N2C)c1 409161128 WTFSQRNNZALLKI-CMNMZUORSA-N 492.622 6.468 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1C 409174934 VXISFQPNGMKYSY-FOKLQQMPSA-N 488.525 5.119 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409199903 FHPRMRBBXGKHCY-VFLNYLIXSA-N 492.881 7.825 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)cc1 409203137 WHPWXKFTEDVXFD-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)cc1Cl 409209891 GRQLQUZDIKYAML-WYMPLXKRSA-N 459.727 6.649 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409210127 DVTWACRAOLXLMD-XODNFHPESA-N 471.384 6.695 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1 409210751 GPWGCWNOHADQHJ-VULFUBBASA-N 474.782 6.839 30 40 JKEB Cc1cc(/N=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)ccc1I 409211508 NXBUUZHAKOHSPA-QRVIBDJDSA-N 457.315 5.152 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(OCC(C)(C)C)c1 409289995 QFCLEXNZPXLLRH-UHFFFAOYSA-N 494.595 6.183 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccs1 409294852 CEKUEPWUXTWVQQ-UHFFFAOYSA-N 450.317 5.516 30 40 JKEB Cc1cc(N2CCCC2)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409296977 VFWJRIUVUVZTOC-UHFFFAOYSA-N 453.384 5.073 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1Cl 409311847 BTMSBRKFBXRBSQ-UHFFFAOYSA-N 493.188 5.313 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(Cl)ccc2C)o1 409321887 HUYCQFZQCCECJI-UHFFFAOYSA-N 498.808 6.606 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409338726 OZWVZDYUQSNKNV-NRFANRHFSA-N 455.027 5.845 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(C)cc1C 409351895 XKSLQNSOKUFHAK-UHFFFAOYSA-N 466.607 5.098 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409364601 YBNURKFAMULCFT-UHFFFAOYSA-N 452.649 5.554 30 40 JKEB C=CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409407491 UFZHGPCMJAIWCI-UHFFFAOYSA-N 460.877 5.072 30 40 JKEB CC(C)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 1081802668 FAKJJTAOINKPKK-DGPKFNOPSA-N 454.478 5.596 30 40 JKEB Cc1cnc(Nc2ccc(F)cc2Cl)nc1C1=C/C(=C(/O)N=C(CO)c2cccc(Cl)c2)N[CH]1 1560411811 CPOBSWQKSFJKGK-UHFFFAOYSA-N 499.353 5.332 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037875222 LZTABQLOXMXMTB-ZBJYJBBSSA-N 473.407 6.437 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 708849 FCIMAGNJPMTITG-QMTYFTJSSA-N 489.369 6.157 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1 882658 AMLQJBJDOKEESK-RUZDIDTESA-N 451.522 5.397 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Cl)cc1 2446619 NCEKGFAIRMADCO-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB O=C1/C(=N\OCc2ccc(Cl)c(Cl)c2)c2ccccc2N1Cc1ccc(Cl)cc1Cl 3063912 QYBBZQWITJAMKG-MEFGMAGPSA-N 480.178 6.768 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N\c2cccc(C)c2C)N(c2cccc(C)c2C)C1=O 8452611 FRHFTWDPBKVKAC-IOFLIPHKSA-N 492.644 7.891 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 8817326 VJVNBNUEUAODNV-NDEPHWFRSA-N 454.570 6.496 30 40 JKEB CCn1c(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)nc2ccccc21 8951347 HESQAMXCCTXYQC-QUCIRZCISA-N 469.592 7.163 30 40 JKEB CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 8951434 MXLPXZMYCXVVDI-ZMPUUUETSA-N 478.043 5.102 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=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 8951830 KONAXQKGWYDUTG-MOFGVCBJSA-N 482.749 7.776 30 40 JKEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9009105 ANGQVWYIMCLDMH-QFIPXVFZSA-N 480.948 5.725 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1c2ccccc2C[C@@H]1C 9119919 AVCVUBDJVSZEND-NRFANRHFSA-N 496.636 5.780 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)c1ccccc1 9210639 WKKYSLTXJZSPGR-YMSBRDKKSA-N 469.320 6.293 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1C1CCCC1 9263268 ZECIPTSNLHMTTO-AJGXWLHTSA-N 453.696 7.158 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1 9310457 GJVWFEFHUUGZQH-BRJLIKDPSA-N 458.421 6.462 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/NC(=O)N(c2ccc(Cl)cc2)C1=O 9323451 CHYQNJFZFARTKE-MFKUBSTISA-N 479.923 6.041 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 12876311 XYULXMLIRWBOTK-LOIMZNBESA-N 497.764 8.037 30 40 JKEB biogenic O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1ccc2ccccc2c1OC(F)F 13056824 IIDODWWUFHSYTM-ZRDIBKRKSA-N 460.480 5.722 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(C#N)ccc1NCC 13306203 YXLJLWJQRHAEKC-ILRPLKKTSA-N 493.658 5.773 30 40 JKEB CC(=O)c1cccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c1 13427321 HXOKFUUPRKIRSB-RMLRFSFXSA-N 465.538 5.232 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)C(Cl)(Cl)Cl 13514352 LFNMILDTRQGBRF-UHFFFAOYSA-N 484.770 6.644 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567894 ULGZVOSKBPZQMA-QGZVFWFLSA-N 475.463 5.259 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 13841994 GWBJZDBAGKHQNM-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/Cc2ccc(F)cc2)S1 15320293 FJIMCJYSSIQDGE-DCBAJMHUSA-N 483.515 5.133 30 40 JKEB CCc1ccc(/N=C2\SC[C@H](CC)N2C(=O)c2ccccc2NC(=O)c2ccccc2)cc1 16045074 PHPZDPPNNDSIAH-HEIIZWRGSA-N 457.599 6.157 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCCC2)c1O 16688132 YHVGPUNPIDUKND-YDZHTSKRSA-N 482.216 6.057 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc(F)c2)cc1 16993654 IRRZPXCAJARDIP-OAQYLSRUSA-N 455.407 5.936 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1 17179705 XYQBTTPRQOWRMS-UGDMGKLASA-N 496.607 6.323 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 18197874 QNQXZCUECVMLEE-BVZFJXPGSA-N 455.945 6.385 30 40 JKEB CCCCCCCCCCC[C@@H](C[C@@H]1OC[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 19685779 JILNSEQYEHCRJU-UNFRKHOWSA-N 481.762 7.355 30 40 JKEB in-vitro C(#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)COC(c1ccccc1)c1ccccc1 20227740 OZNBWXBGUFXICF-UHFFFAOYSA-N 486.659 6.203 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(F)c1 35164516 AOFWPVANIPBUCR-SANMLTNESA-N 480.624 6.005 30 40 JKEB Cc1ccc(COc2ccc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2)cc1 35645053 CGKFQWPEZDDNFD-FYJGNVAPSA-N 469.393 6.772 30 40 JKEB CCOC(=O)COc1cc(Br)c(/C=C2\Sc3ccccc3C2=O)cc1OCC 59596644 PWLCLESGNJXSTJ-GRSHGNNSSA-N 463.349 5.119 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1sc2ncccc2c1N 64370134 LGFCTFJXJGJYIZ-UHFFFAOYSA-N 471.011 5.016 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 96398887 LRNHGJNJKZCCDN-BWAHOGKJSA-N 466.563 5.128 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3cccc4ccccc34)c3ccccc13)[C@H]1C=C[C@H]2CC1 100356939 RGZFREJEEMJRJV-MJYCJYJKSA-N 459.549 5.374 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC 101014605 QAGUASUCFQRGAG-KQWNVCNZSA-N 499.654 6.539 30 40 JKEB CCCCCCCCn1c(=N)c(C(=O)Nc2cc(C)ccc2C)cc2c(=O)n3ccccc3nc21 101346970 URIUZFHWZFCUEF-UHFFFAOYSA-N 471.605 5.358 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(Cl)cc1Cl 102449861 AJYQKMLHNZIJQG-LJQANCHMSA-N 454.357 5.673 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102535490 YVHVGGHNDAOMJH-HOGKFDNTSA-N 476.598 5.692 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102642218 FSGHOVKPKGDCEA-YREDKMEYSA-N 495.619 5.972 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3)cc2)c1 102715332 KBCVNPVZTMZKRB-DFXXOVSGSA-N 490.559 5.591 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C 102865446 FNKUMNDWIHDRDW-CZNAVJSXSA-N 470.569 5.499 30 40 JKEB C(=N/n1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/CCc1ccccc1)\c1ccccn1 103371978 QVKOBBVPOLATDP-SVHCYTTOSA-N 460.606 6.304 30 40 JKEB COc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 103748292 PKRQTBFZRZQBJU-WPWMEQJKSA-N 484.468 6.798 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)CCCC3 104472385 NDQZXSUDKHCNNL-RPPGKUMJSA-N 497.001 5.932 30 40 JKEB COC1=CC=C(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)[C@H](OC)C1 226781551 KWZVFVWSXLZZBC-LEBWJFOGSA-N 492.369 5.572 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 245240034 NYPBNWJYMDPZBY-MLRLYNOUSA-N 484.768 8.875 30 40 JKEB CCN1c2ccc(/C=C3\SC(=Nc4ccccc4)N(CCCOC)C3=O)cc2C(C)=CC1(C)C 260569939 SZBZKNLRIIFMIA-HHDGGSFGSA-N 475.658 6.349 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(C)cc(C)c3)c2-c2ccccc2)cc1 408731026 ILQJVWKFURCFTJ-PPOKSSTKSA-N 484.599 7.965 30 40 JKEB N#Cc1c(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)sc2c1CCCC2 408737049 LGCYGMVDMQMKDI-HSZRJFAPSA-N 484.581 5.318 30 40 JKEB Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccc(I)cc1 408783201 LZHRFKZOOONQNR-SSDVNMTOSA-N 479.705 6.011 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccc(Cl)c(C(F)(F)F)c2)o1)C(=O)Nc1cccc(Cl)c1 408784891 CZYDWHKTIXTQRR-YPXUMCKCSA-N 484.261 5.611 30 40 JKEB Cc1ccc(/N=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)o2)cc1 408810416 IXALWUNHNOINDL-STBIYBPSSA-N 493.028 6.692 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)c(Br)c([N+](=O)[O-])c3)o2)SC1=S 408810739 LDGBARNCFHRQOQ-ZSOIEALJSA-N 485.768 5.658 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(C(=O)OC)cc3)C(=O)N2c2ccc(CC)cc2)cc1 408845343 MHOSCPOREZOPNE-CFFWXSDVSA-N 470.594 6.407 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\c1ccccc1 408910140 WMBUJEAXJHKCSR-FHANCIAUSA-N 478.617 7.433 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cc(C)cc(C)c1 408940745 UYZGRJHDRJERDV-GIJQJNRQSA-N 491.325 5.202 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc5ccccc5c4)c3C)S2)cc1 408951304 IQAQBVQTXADTSH-YZSQISJMSA-N 467.594 6.538 30 40 JKEB S=C(N/N=C\c1ccc(OCc2ccc(I)cc2)cc1)Nc1ccccc1 408998967 VNRVRCNXCBYMBY-UCQKPKSFSA-N 487.366 5.191 30 40 JKEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OC(C)C 409033715 OZYHNLUTXDDASM-HCBMXOAHSA-N 469.195 5.349 30 40 JKEB CCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409076763 BTCNLNILOHXVAG-ACWMPWAISA-N 493.426 7.047 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)c2C#N)C1 409079910 CFCHPHOYYLDNTL-KWDSEZTQSA-N 496.636 7.433 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N/c1cccc(Br)c1 409084163 BSEPFTMXLLXNMS-REZTVBANSA-N 480.925 5.272 30 40 JKEB COc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 409084569 WVEMZLPZXBZEOE-OYJZPLNUSA-N 455.366 6.811 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1ccc(Cl)cc1 409092066 SRHJOEAPNJLHRM-YNJVHSRFSA-N 480.992 7.072 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 409138237 ZABWYSJONHHDSJ-KOEQRZSOSA-N 454.551 5.806 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c2ccccc21 409198734 KLDKYKOLSXXFSB-MTDXEUNCSA-N 451.529 6.780 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1NC(=O)c1ccccc1 409203269 VDALGNCXJITADX-NPLUKTODSA-N 492.604 6.297 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 409407627 UZBQUCFWHHVGEA-UHFFFAOYSA-N 460.320 6.513 30 40 JKEB OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 642882564 MUTPOLLCQQXTLO-UHFFFAOYSA-N 470.216 6.303 30 40 JKEB C#CCOc1c(CC=C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531383768 PNHYUYSQWINJMS-TWKHWXDSSA-N 463.537 5.085 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](CC)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037874906 FAKVKZORKKFVPK-OBFMXLEASA-N 479.400 6.682 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCCCC2 674761 LULYLQDGOSHEJK-KSSFIOAISA-N 475.496 5.591 30 40 JKEB CCc1c(C)sc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)c1C#N 890741 HOECKGLHAMWGFI-UHFFFAOYSA-N 492.548 5.706 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCCC)c(OC)c1 2055334 PZZIAMNONJYCEK-RUZDIDTESA-N 469.622 5.821 30 40 JKEB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)c(C#N)c1C 2095607 MPIGJTHLLMYVQL-UHFFFAOYSA-N 485.565 5.971 30 40 JKEB CC(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2394059 XXXGQTRKDSBIAY-FJEPWZHXSA-N 482.975 6.078 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1 3063903 OPEULGPEXWMZPF-RRAHZORUSA-N 458.823 5.467 30 40 JKEB Cc1cccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Br)c4O)c3)nc12 3089566 LUOUBXLQBZJTFJ-BHGWPJFGSA-N 486.163 6.784 30 40 JKEB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cccc(OC(F)F)c1 3205717 AUZWQQZJESHADG-UHFFFAOYSA-N 459.289 5.423 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(C3CCCCC3)C1=O)S2 4109230 JDVABKASCBVMPV-HZTPOJKLSA-N 479.671 6.432 30 40 JKEB COc1ccc(CN2C(=O)/C(=C\c3cc(OC)c(O)c(OC)c3)S/C2=N\c2ccccc2)cc1 8722232 KNOBLCBMUCVBKT-GZFRWTSMSA-N 476.554 5.222 30 40 JKEB COc1cccc(/C=N\c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c1O 8826577 IENKVNMWYVJAGW-MXAYSNPKSA-N 465.918 6.504 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1 9008605 REOWIRPVWABFKO-FQEVSTJZSA-N 496.997 6.193 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Br)c2)sc1C 9046229 ABPZCNRRTSRJJQ-SFHVURJKSA-N 469.360 5.305 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 9264401 TYOLAIMVNHOQOE-GDJIYFAZSA-N 479.536 6.787 30 40 JKEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)C1=O 9348461 ROCYBJIUKIPZHG-AFUMVMLFSA-N 474.988 6.242 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9373833 RTLZFZDYBPOKEA-AREMUKBSSA-N 483.564 5.534 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Br)cc2)cc1 9380663 ZLHFEJYVFWKXIS-HSZRJFAPSA-N 491.385 5.606 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9424992 HTLKPSLCZRKYTM-HFJWLAOPSA-N 487.552 5.560 30 40 JKEB COc1cc(-c2c(/N=C(\O)c3ccccc3)oc3ccc(Cl)cc3c2=O)cc(OC)c1OC 9487644 GWHYMHIQKNIXPI-UHFFFAOYSA-N 465.889 5.776 30 40 JKEB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 9640088 KDRDFNZDDLMWPP-UHFFFAOYSA-N 488.594 5.149 30 40 JKEB O=C(O)c1cc(N/N=C\c2cc(Br)ccc2OCc2ccc(F)cc2)ccc1Cl 9833561 JPTFQNPKTYKIRO-GATIEOLUSA-N 477.717 5.965 30 40 JKEB C=CCNc1cc(CSc2ccc(Cl)cc2)nc(SCc2ccc(Cl)c(Cl)c2)n1 12351376 IAWLAQRNCVSIJR-UHFFFAOYSA-N 482.889 7.619 30 40 JKEB N#Cc1c(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)sc2c1CCCC2 12377718 AYCJYEJEKQKIDB-HMHYKHAESA-N 486.622 5.663 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1C#N 12469622 YCECPWOGRDKGRB-LGJNPRDNSA-N 496.321 5.048 30 40 JKEB Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl 12590603 RLYRIEUKAAYULT-HCGXMYGOSA-N 473.147 5.393 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14408223 AFGLQIUEHJHDTN-JJUJOOSHSA-N 482.539 5.078 30 40 JKEB Oc1ccc(/N=N/c2ccc(Cl)cc2)cc1/C=N/c1ccc(O)c(-c2nc3ccccc3s2)c1 18142179 FSTMOOWCIFYMBQ-PDUDLSLDSA-N 484.968 8.194 30 40 JKEB Cc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(F)cc1Cl 19841504 ACTWNHSMNVPIDE-UHFFFAOYSA-N 455.986 6.603 30 40 JKEB O=C1/C(=N\Nc2ccc(Br)cc2)C(CSc2ccc(Cl)cc2)=NN1c1ccccc1 26965362 ZFUMFTNRUIICRS-QLYXXIJNSA-N 499.821 6.066 30 40 JKEB Cc1cc(S[C@H](C)C(=O)NCc2cccc(NC(=O)C(C)C)c2)n2c(nc3ccccc32)c1C#N 32933203 REZYIXXRTHNHDA-GOSISDBHSA-N 485.613 5.059 30 40 JKEB O=C1N(c2ccc(Cl)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H](N2CCCC2)C12CCCCC2 33435823 STFABULPMLZTDL-MGPWZXIBSA-N 480.096 6.469 30 40 JKEB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccc2noc(-c3ccccc3)c2c1 36636063 KKLXKJFERBVUBF-XYOKQWHBSA-N 460.316 7.958 30 40 JKEB CCCCCCCCOCCN(C)CCOCCOCCN(C)CCOCCCCCCCC 100924970 OMTUACHLDJKTAM-UHFFFAOYSA-N 488.798 5.637 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 102519550 VZWPQAYMPYAWMB-UVDRRRQGSA-N 484.577 5.856 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)c1 102546744 KIKBOOYTUSPPTQ-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB C=C1C[C@@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]3[C@H]12 118914993 IQNLADADEQVSMP-IQXXEVDHSA-N 450.619 6.353 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccc(Cl)c(Cl)c2)N2c3ccccc3C=C[C@@H]21 247563648 ZOKNIEUNOSBMEZ-UBFVSLLYSA-N 488.349 6.417 30 40 JKEB O=C1/C(=C/c2ccc(I)cc2)S/C(=N\c2ccccc2)N1C1CCCCC1 408727543 TUATYBIPCDTWGF-WELATPIXSA-N 488.394 6.228 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 408847244 UKWDHONMXVDUFA-AREMUKBSSA-N 499.538 5.545 30 40 JKEB CN(C)c1oc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1Br 408864804 ZNGUTPJGKPRJLB-VULFUBBASA-N 486.435 5.729 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccccc1 408905842 FPFZZDJLUCHLPP-JYFSEILOSA-N 490.628 7.631 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)N1CC 408911985 LKVBXIJSCZNNDI-HUOZHCEOSA-N 461.543 6.350 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)c([N+](=O)[O-])c1 408923841 KNPZOKBMJXIXNT-VULFUBBASA-N 476.876 6.335 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)S2)cc1 408967198 TYTHWXHZXQMWAN-PCLIKHOPSA-N 453.567 5.898 30 40 JKEB CCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3CC)c2C)SC1=Nc1ccccc1 408968588 XPWUVHCNEOKZRL-NMSBTPMHSA-N 457.643 7.061 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCC(C)C)S/C1=N\c1ccc(C(=O)O)cc1 409051226 BXFCWBPROSCHKG-GYOQDEGTSA-N 458.967 5.697 30 40 JKEB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409059319 VZKQUAMQINDQPQ-JFTOOJIJSA-N 456.545 5.599 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)S/C1=N/c1ccc(C(=O)OC)cc1 409162804 IBOXWCLLVUNVKR-CPNUUYDXSA-N 476.510 5.055 30 40 JKEB C=CCc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(OC)c1OCc1ccccc1 409208123 BDFWZHIRBBOEIP-VCKRIQSUSA-N 498.692 7.837 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 409211574 OKNODDFZGZHDCJ-UVHMKAGCSA-N 493.228 7.657 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 409214129 VWYULDOKINPEJO-HTQRFZLASA-N 469.563 5.272 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=Nc4ccccc4)N(Cc4ccccc4)C3=O)cc2)cc1 409241710 TXMWQDONGHGZSY-BLWVTCSASA-N 492.669 7.950 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)c1C 409261604 FBZDRGMNESAEOV-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C 409284430 RGKAAHQWZUBDEW-UHFFFAOYSA-N 498.495 5.396 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OC 409294878 PNEYNSWRQJTBGM-UHFFFAOYSA-N 465.509 5.438 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409298087 VZOOSGKXJCJVFI-CQSZACIVSA-N 487.354 5.250 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409300146 XGXVGPRVICLIAE-UHFFFAOYSA-N 495.671 6.580 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(OC)c1 409318267 VHXKTLGWXLKLKU-LBPRGKRZSA-N 478.774 5.225 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC 409329179 DODXQMQBLLLPKF-PDGQHHTCSA-N 476.963 5.618 30 40 JKEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409359656 NINJSBSTFVCQSN-UHFFFAOYSA-N 484.339 5.269 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)SC1=Nc1ccccc1 409381949 IXBDGCAZJDBMOG-JWUHPWCVSA-N 459.011 6.540 30 40 JKEB C=CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531310069 JHFIPSRTEAMODI-KSXCTLEASA-N 484.394 5.518 30 40 JKEB C=C1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](OC(=O)c4ccccc4)CC[C@@H]3[C@H]12 2049238344 IQNLADADEQVSMP-XELVIYEQSA-N 450.619 6.353 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 797835 VBLHFBXUYLZRET-NRFANRHFSA-N 466.320 5.995 30 40 JKEB C=CCc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)CN3S(=O)(=O)c1ccc(C)cc1 1080322 WIWBXNOYVQZJEN-UHFFFAOYSA-N 460.511 5.487 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 1082122 UNLLQFCMDQONBZ-FQRUVTKNSA-N 479.020 5.719 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)cc1 1413506 GDZFYWMSAKINEC-NDEPHWFRSA-N 494.591 6.121 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC 1414707 CWLGASDIMNNJLK-MHZLTWQESA-N 496.563 5.315 30 40 JKEB C=CCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1Cl)N(C(C)=O)c1ccccc1-2 2113690 CKUUNTAMOMPLIE-HXUWFJFHSA-N 459.358 5.568 30 40 JKEB COC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 2203418 NUQFKJAHJFETQM-MEFGMAGPSA-N 463.950 5.278 30 40 JKEB N#CCC1=C(c2ccccc2)N(Cc2ccccc2)C[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 2354869 GAAKXEADJLUSGG-FIRIVFDPSA-N 468.600 7.110 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nc2sc3c(c2c1=O)CCCC3 2388743 OCJYCOYMJMMWGS-UHFFFAOYSA-N 467.660 5.596 30 40 JKEB Cc1ccccc1-c1nc2cc(/N=C/c3c(C)c(Cl)c(C)c(Br)c3O)ccc2o1 3068534 OKCZNXYFJCUUHP-KBKYJPHKSA-N 469.766 7.292 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c1O 3092039 NPGWWXRYJRJFNT-SSDVNMTOSA-N 485.237 5.464 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c1O 3139230 BIJQXZJIXUOTNQ-WYMPLXKRSA-N 453.292 5.818 30 40 JKEB Cc1ccc(Sc2c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(C)nn2-c2ccccc2)cc1 3142936 JWRUGKFGIHKQBL-NDZAJKAJSA-N 493.636 6.189 30 40 JKEB C=CCSc1nnc(N2C(=O)C[C@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)s1 3629295 ZKEYJWWCPFBMHZ-GFCCVEGCSA-N 466.415 5.651 30 40 JKEB C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1c2ccccc2cc2ccccc12 8427184 GTZLOMCYZKNREF-ZTKZIYFRSA-N 465.605 5.605 30 40 JKEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Br)cc(Br)c3O)n2)cc1 8763689 STQRBLRCVJUJOG-FBCYGCLPSA-N 498.156 5.395 30 40 JKEB N#C[C@@H](c1ccc(Cl)cc1Cl)c1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F 8857166 WXYLRVFJQBOTPD-VIFPVBQESA-N 451.062 6.918 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 8973975 JRINLAKTPXCFNM-JOCHJYFZSA-N 474.969 6.349 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9042770 PSOOZGXZICDQBG-OAQYLSRUSA-N 462.502 5.935 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9361157 PLALODIVXOOUTN-DEOSSOPVSA-N 454.482 5.318 30 40 JKEB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1 9404630 QMCIZEASCUCAQC-UHFFFAOYSA-N 473.664 5.247 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9424217 MDBCLSRHWYPTLS-HXUWFJFHSA-N 452.507 5.081 30 40 JKEB C[C@@](C#N)(NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C1CC1 9492078 UDJQKRGAMJVEIM-QFIPXVFZSA-N 488.455 5.113 30 40 JKEB CCN1C(=O)/C(=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2cc(Br)ccc21 15229647 KRTVMYNQXHVFRV-OUIBMFCXSA-N 470.436 6.021 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(Cl)cc1OC 15945137 QVGQOLWLTRSOAU-LZYBPNLTSA-N 457.766 5.946 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1ccc(Br)cc1 16268319 IXBYZXKMRNZDHH-DEDYPNTBSA-N 452.377 5.748 30 40 JKEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Oc2ccccc2)c1 24192997 MOYQSMIMNZFYPR-AREMUKBSSA-N 482.536 5.365 30 40 JKEB Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)cc1 30823047 VSKPTZAGCLTALT-HHHXNRCGSA-N 472.610 6.000 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720450 FKNOVZSDTLYUGO-GBYSFBBLSA-N 451.035 7.555 30 40 JKEB CCCCCCCCOc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC 70680831 PMFGUSIDXULIJE-WIOPSUGQSA-N 450.579 5.604 30 40 JKEB biogenic Clc1cc(/N=C/c2ccc(Br)cc2)ccc1/N=C/c1ccc(Br)cc1 95851146 MZDIIDUMQOLLCP-DWGHPKEWSA-N 476.599 7.366 30 40 JKEB C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21 96113971 HBICLMRDXXVMCS-GOSISDBHSA-N 470.477 5.267 30 40 JKEB biogenic CCCCCCCC1=NN2C(=N)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)N=C2S1 100268193 TZOQZQFNIUQGAQ-UQIYEGRLSA-N 465.535 5.834 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 102144846 YMZXCXDFNQQMCD-MSZRYLLASA-N 499.995 7.187 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccccc2Cl)cc1 102492347 UYVZLTUJEGEYBB-JBCNATCCSA-N 460.942 5.884 30 40 JKEB CCN(CC)c1ccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc1 111916182 BYNFVJJLOMTQGO-UZWMFBFFSA-N 479.580 7.099 30 40 JKEB C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]6(C)CCC(=O)C(C)(C)[C@H]6CC[C@@]54C)[C@@H]3[C@@H]12 118936635 YCZVTFNLKYNKPH-MGDLDGIMSA-N 452.679 6.748 30 40 JKEB CCOc1cc(/C=N\O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 226327396 XJMFZABEWKESKK-ZBKNUEDVSA-N 466.102 5.384 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccccc1 408907590 NWIYYFLILSVNQQ-GHZVKXTHSA-N 457.382 7.266 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)ccc1OCC(=O)O 408913341 QBMDRSDOABLTRP-NAKRTNOJSA-N 468.575 5.117 30 40 JKEB Clc1cccc(-c2ccc(/C=N\c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)c1Cl 408913620 VRYUCOAHNXLIEN-UHBFCERESA-N 450.409 8.472 30 40 JKEB C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)c1 408937200 NCGONLOOEHXNOG-JLPGSUDCSA-N 488.927 5.150 30 40 JKEB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408961594 NRTTUKICAOCIRF-HCZVKUGISA-N 491.407 5.535 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc5ncccc5c4)c3C)S2)cc1 408966683 NOBQYJXLDPNVBR-XYGWBWBKSA-N 468.582 5.933 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3c(C)n(C)c4ccccc34)sc3c2CCCCCC3)c1 408970080 ADJLZMRBSWWXPN-FDAWAROLSA-N 483.681 7.827 30 40 JKEB COc1ccc(Br)c2c1-c1nc(/N=C/c3c4ccccc4cc4ccccc34)sc1C2 409046152 JBSKZMHBSQAVQU-CCVNUDIWSA-N 485.406 7.542 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 409079008 JRPJTUGVWGTOQG-CSBVJMGMSA-N 457.426 8.088 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C)c2)S/C1=N/c1ccc(Cl)cc1 409092669 VOJZQRHHWDHASU-HQKGYENSSA-N 477.029 7.241 30 40 JKEB O=C(COc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(F)cc1 409108102 VKPZPGCRYYWTGS-KKMKTNMSSA-N 476.386 5.216 30 40 JKEB C#CCOc1c(Cl)cc(C[C@H]2S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OC 409145934 QUMUMMRNJZDORC-SIHNDCSESA-N 487.021 5.344 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409214528 YEOVANMZXFRQQS-AJBULDERSA-N 474.516 7.870 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)OC)ccc3C)o2)S/C1=N/c1ccc(F)cc1 409248605 HJNJMDBMLKPYFH-YWIDBZNQSA-N 464.518 5.805 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)S1 409249510 UMDQRBLXJPZDAR-FBHDLOMBSA-N 490.843 7.254 30 40 JKEB C=CCOc1ccc(Cl)cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409315542 NPOIZZCYXWGASV-AWEZNQCLSA-N 474.786 5.773 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1cccc2ccccc12 409337691 YCKOVIVGZOOMQI-QXBRXEEKSA-N 486.618 6.692 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc1OC 409341878 CEVHGYAKLQFVKL-VCHYOVAHSA-N 496.835 6.082 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1OCC 409352694 YAADSACHRHERIA-UYRXBGFRSA-N 488.428 5.574 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1 409357391 QDUUCWFHRGBVHQ-HNNXBMFYSA-N 482.631 5.560 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409364154 WFCYBPYJEBOQBM-UHFFFAOYSA-N 480.634 5.406 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1 409402700 FWDUCBHUKBNOQR-UHFFFAOYSA-N 491.547 5.542 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(OC)cc2)c1C 1531264643 CLYPSJLCVRUGQH-JFLMPSFJSA-N 493.405 5.410 30 40 JKEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 1531291330 KYONXSWWTXHKMN-CVKSISIWSA-N 484.394 5.217 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(C#N)cc2)c1C 1531297207 OGNARIMYALEEAF-RWPZCVJISA-N 488.389 5.273 30 40 JKEB Cc1nn(CC(=O)c2ccc(Cl)cc2Cl)c(C)[n+]1CC(=O)c1ccc(Cl)cc1Cl 1831071 VSTNXNQXGVEVLF-UHFFFAOYSA-N 472.179 5.167 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OCc3ccc(Br)cc3)ccc2C1=O 2406868 NGUPRLGIUMEXKN-YUMLRZHGSA-N 463.327 6.209 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)c2C#N)C1 2754372 JONBRLMVIGJEDN-CQSZACIVSA-N 468.516 6.650 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(Br)cc2)no1 8827768 XLMXTRXHLIKQFN-FQEVSTJZSA-N 479.286 5.275 30 40 JKEB Cc1ccn2c(/C(CSc3ccc(Cl)cc3)=N/OCc3cccc(Cl)c3)c(C)nc2c1 8857250 VKJPBYFWLDRSGP-XAYXJRQQSA-N 470.425 6.971 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 8973909 UBMRRNGGSJKULJ-RUZDIDTESA-N 496.632 6.994 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccc(F)cc1)c1ccccc1 9019075 MNSHALJHQWBPJC-HXUWFJFHSA-N 452.279 5.371 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 9124507 CALAKKSIWAWSCG-AMYNTDENSA-N 455.510 5.276 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 9271389 IXJADCHFCOMILK-HSZRJFAPSA-N 472.566 6.412 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9275573 QDDMHXHREWFIRC-OMSIECJNSA-N 470.481 5.176 30 40 JKEB CC(C)c1nc(N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 9410158 KMQMZOTZSUHCDW-UHFFFAOYSA-N 479.628 5.052 30 40 JKEB CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 9471593 MDDFIVJAURGONU-QFIPXVFZSA-N 492.023 5.340 30 40 JKEB CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402676 YVFNEUCCOYMKMK-XMMPIXPASA-N 464.528 5.053 30 40 JKEB Cc1cccc(-c2cc(-c3ccc(Cl)cc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1 13575780 LNWHJRGPBKKUCY-UHFFFAOYSA-N 458.930 6.704 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C1 14271494 JNPVWWWKUPFNQA-NSHDSACASA-N 466.459 6.204 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C)N(CCC3=CCCCC3)C2=O)cc1 15912383 LNOAIHHTIINCIF-OJEZVBBGSA-N 489.641 6.048 30 40 JKEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNCCc1ccccc1 16040212 MFEOQXMSDXDLHC-AZLWMVJWSA-N 463.662 6.496 30 40 JKEB biogenic O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 16044156 FBRALVLZKSGSCM-WHOPKGIQSA-N 489.487 5.081 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccs1 18250744 LYWQNZVLCGBJLO-KCWXNJEJSA-N 470.638 7.229 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(C)C)cc1 20057145 KHHXHZGRYKRTBY-AREMUKBSSA-N 478.633 5.517 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2cc(C)on2)cc1 21722623 WEENMRLMSBRYFE-HHHXNRCGSA-N 470.573 5.547 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cccc(C(C)=O)c1 28615432 YKWUGNUWTGDDQW-SLJQUXCSSA-N 481.643 6.062 30 40 JKEB CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O 32115567 HQVSPYGDWPTAHO-YPXUMCKCSA-N 463.267 6.935 30 40 JKEB CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C\c4cccc(Br)c4)c3c2C1 33097074 TYPYRPNVTQBBDX-RNSPVEPZSA-N 457.441 6.441 30 40 JKEB CCCCCCCCCCCCCCCCSc1[s+]c(N2CCCCC2)sc1C 33354789 HGIOOBMLLDWRNA-UHFFFAOYSA-N 456.851 9.963 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cc2cccc(OC)c2o1 35044357 POQFSEKUEOOKQX-UHFFFAOYSA-N 468.966 5.579 30 40 JKEB CC(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1 35671601 KYADFQQWKXESDB-RUZDIDTESA-N 479.024 6.541 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O 59566567 QUHIOVPUQJCJKV-BUVRLJJBSA-N 460.961 5.933 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)cc1 83309945 NVOROSQLQBNSMC-IMRQLAEWSA-N 463.606 6.961 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 83327109 IEELZVWLUASILE-YVLHZVERSA-N 459.310 5.843 30 40 JKEB CCCCCCCCCCCCCCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2 97949805 LUMXXMKOXFNTCX-UHFFFAOYSA-N 472.721 8.741 30 40 JKEB O=C1[C@H](Cc2ccc(Cl)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1Cc1ccco1 100878551 GINICFLKRVNSMD-PQSQLZRBSA-N 458.370 5.663 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)cc1 102607372 SDCUVGIEBJTPLS-JBCNATCCSA-N 471.406 5.479 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102706028 ASDWWGLVEBJABA-MOBKVPTQSA-N 476.504 5.763 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(-c2ccccc2)cc1 103458822 IKCODFTTZZYDIA-GZCDXWOBSA-N 487.650 6.746 30 40 JKEB O=C(Nc1cccc(N=Cc2cc(Cc3ccccc3)cc(Br)c2O)c1)c1ccccc1 245232266 SERYNPDZLRAPAC-UHFFFAOYSA-N 485.381 6.748 30 40 JKEB O=C(O/N=C1\c2ccccc2/C(=N/OC(=O)c2ccccc2)[C@H]1c1ccccc1)c1ccccc1 253576931 WLHQZKSEQYDBLH-RKHCCWLRSA-N 460.489 5.606 30 40 JKEB O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 408534172 TXGAZNCLEQHPCY-LUCNWFJPSA-N 475.784 7.161 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 408629377 ABDXNHBFUVEGCR-UHFFFAOYSA-N 450.560 5.230 30 40 JKEB Cc1cc(C)c(COc2ccc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)cc2)c(C)c1 408738749 NPQUJOFJCILDDN-QFEZKATASA-N 477.029 7.044 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OC(C)C 408808648 JTSVIFHVAGPRHA-QRQIAZFYSA-N 468.663 6.626 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)S2)c1 408815959 WDBXDQZYRLGKRS-CFRMEGHHSA-N 492.431 7.196 30 40 JKEB COCCN1C2=C(C(=O)CCC2)C(c2cn(Cc3cccc(C)c3)c3ccccc23)C2=C1CCCC2=O 408895516 HYVGARFEVJIWDI-UHFFFAOYSA-N 494.635 6.058 30 40 JKEB CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1I 408904308 HSIUOSAETKDBCO-YBEGLDIGSA-N 484.746 5.235 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3ccc4c(c3)OCO4)sc3c2CCCCCC3)c1C 409014617 NIVUASFDSLRINS-RWPZCVJISA-N 460.599 6.756 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OCc1cccc(C)c1 409024194 BGSDQUNKXAJTQR-RUMWWMSVSA-N 473.576 7.186 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)C1=O 409042783 CQKUELQZVWVHJH-VXLYETTFSA-N 492.778 5.360 30 40 JKEB C#CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC 409099457 SPPSLEQMHJBPCN-BHGWPJFGSA-N 486.244 5.233 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409211071 KMQAFZDVBRNHSB-RWPZCVJISA-N 495.417 6.541 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1 409280810 MEEJIMYXIMPVCO-UHFFFAOYSA-N 469.585 6.175 30 40 JKEB N#Cc1ccccc1COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409285008 SMHMXEYZAUVEKZ-UHFFFAOYSA-N 496.998 6.430 30 40 JKEB CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409303039 GLOSPQFZJCWYJU-UHFFFAOYSA-N 462.775 5.391 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 703166 RWWILOJBMLJPCW-QYBDOPJKSA-N 482.580 5.481 30 40 JKEB COc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OCc1ccc(Cl)cc1 1262826 UBZRJMJPGIRFFE-OAHLLOKOSA-N 466.990 6.238 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)Nc1cccc([N+](=O)[O-])c1 2176726 HQSHUSWYIHLRFH-FSJBWODESA-N 493.526 5.594 30 40 JKEB C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(OC(F)(F)F)cc3)nc21 2186347 GUTDMDNVNPCWKG-GOSISDBHSA-N 487.507 5.574 30 40 JKEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O 2394942 IDQMTEPYSNNHKH-UHFFFAOYSA-N 488.609 5.171 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc5ccccc5c4O)nc3c1[C@H]2c1ccccc1 2435161 UWXKTVCHYSNRKC-QHCPKHFHSA-N 488.547 5.818 30 40 JKEB COc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1O 3068507 SQLCHORGSNAUKQ-RPPGKUMJSA-N 465.347 6.647 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)sc2c1CCCC2 3291073 ZRXHAVSCIPZVDP-UHFFFAOYSA-N 497.715 5.978 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 6246042 HBRWWFZTXZMPCY-UHFFFAOYSA-N 465.534 6.479 30 40 JKEB COCCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)S/C1=N\c1ccc(OC)cc1 8722251 OMKBPRZECPIKAG-ZHUSSGSBSA-N 491.009 5.395 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)sc1C 8837549 SJKXIAZBOHGQKR-SFHVURJKSA-N 459.354 5.850 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 8899093 HZNPSEPOTDFAGH-AYWGPLOBSA-N 466.965 5.240 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)cc(Br)c1OCc1ccccc1F 9261255 DFOODNLFFRXDGK-UBFHDEFQSA-N 479.371 5.098 30 40 JKEB O=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9331713 ROYCXDIKYKNQDS-WYRIXSBYSA-N 480.824 5.644 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)cc1 9462224 LDKQLBZGXZSEFJ-SANMLTNESA-N 471.553 5.107 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9968511 ZXPXVWWQZWKZLE-GDLZYMKVSA-N 481.680 8.450 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(OCc3ccccc3)c1)c1c(O)n[nH]c1N2 12349342 NWQKUPBPIBKCHI-MBSDFSHPSA-N 469.566 5.714 30 40 JKEB FC(F)Sc1ccc(NC(=S)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1 13076210 WCYYVRHRFQCZEV-LSFURLLWSA-N 455.353 5.566 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1O[C@@H](C)CC 13881457 AXCBTVDAAUWJGU-QXGSTRBFSA-N 493.398 6.056 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 14068996 WSCQTYAOKOMCEY-CLOONOSVSA-N 498.608 5.763 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20101702 BUHOPOQQEWYHSB-MUUNZHRXSA-N 498.623 5.412 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 21722435 HLZQMRKTCBLBOV-WINIVTDRSA-N 456.542 5.845 30 40 JKEB Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)no1 21722659 ITKFVSKARJNSRS-XMMPIXPASA-N 462.575 5.300 30 40 JKEB Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)c1 33027178 LKBMESBWBABEMK-UHFFFAOYSA-N 488.975 5.982 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2Cl)cc1OC 33541567 XBOBFCBTMXCVHY-DEOSSOPVSA-N 495.934 5.317 30 40 JKEB CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2ccc(Cl)cc2Cl)o1 36611500 PDUSJWONTMCRJL-LIMNOBDPSA-N 465.284 5.770 30 40 JKEB O/N=C1C(=C/c2ccc(Cl)c(Cl)c2)/CCC[C@@H]/1[C@H](NO)c1ccc(Cl)c(Cl)c1 38185702 WJLNMDAGYMKYBT-PZSQGGRFSA-N 460.188 7.034 30 40 JKEB COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(CC(C)C)CC(C)C)c2)cc1 59489811 JWCBCCSAAXOLGV-MTDXEUNCSA-N 485.694 5.739 30 40 JKEB O=C(Nc1cc(/N=C/c2ccc(Br)cc2)ccc1N1CCOCC1)c1ccccc1 98086960 BMWCDODGLCJDAH-YZSQISJMSA-N 464.363 5.289 30 40 JKEB CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 100692155 UQKPBVCPVGFARP-UHFFFAOYSA-N 484.710 6.069 30 40 JKEB CCCCCCCCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccc(C)cc2O3)cc1 100939289 ZOKHIUBTZPSFCF-UHFFFAOYSA-N 486.612 7.735 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OCC 101015162 FCRSZSWBAMRKOA-GORPUYKGSA-N 479.664 5.887 30 40 JKEB O=C(/N=C1\c2ccccc2CN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1Cl 102492338 CWKBSJGIBBBEEB-AJBULDERSA-N 482.811 6.985 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 102644946 BKNLREGFAPKCRV-PLWHFILJSA-N 468.553 5.150 30 40 JKEB CCCCCCCCCOC[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12 103008738 HHHLULUHBGEEKM-BDUWWWMKSA-N 466.659 5.999 30 40 JKEB COc1cc(N2Cc3ccccc3C2)ccc1/C=C1\S/C(=N/c2ccccc2)N(C2CCCC2)C1=O 103710600 ZKZPDGOELOAXEE-AHUPROIPSA-N 495.648 6.762 30 40 JKEB O=C(CO/N=C\c1cc(Br)ccc1OCc1ccc(F)cc1)Nc1ccc(Cl)cc1 108167596 NPXSOOMFGBIRSE-ZRGSRPPYSA-N 491.744 5.810 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O 118924550 VBDGTKHVZRWMGC-YEINEROZSA-N 462.674 7.204 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C[C@@](O)(C(C)(C)O)CC[C@]34C)[C@H]12 119163279 HFXIUQXSRMWQMD-PNJUPYLOSA-N 456.755 7.530 30 40 JKEB CC1=C(C(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 254304936 WSPQMCGMGOQIBH-CWDZMUQUSA-N 453.582 6.013 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1 254752456 MKWBKTNNYMUMAJ-IRQOQSCGSA-N 451.567 5.209 30 40 JKEB CCN1c2cc(C)c(/C=C3\SC(=Nc4ccccc4)N(CCCOC)C3=O)cc2[C@@H](C)CC1(C)C 260573819 ZXSRGROFORIVPE-UMAXQCIBSA-N 491.701 6.748 30 40 JKEB COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408545473 ZCFDKWGKFZYMSB-NDZAJKAJSA-N 485.584 5.609 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cccc(Cl)c3Cl)c2)SC1=S 408574214 LAAGJLCVUVIYEA-BOPFTXTBSA-N 479.410 5.398 30 40 JKEB Cc1cccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)c1 408575015 VMKYMPLYDDVPRE-RUZDIDTESA-N 485.569 5.445 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)S2)cc1Cl 408739688 ZNQAWBQLBNUBGY-UUYOSTAYSA-N 452.938 6.258 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4)NC3=O)c2C)cc1 408741796 LDUGNOMIJALWIZ-CIAFOILYSA-N 465.962 5.426 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 408866372 HYJQSMLBKIKEGO-YVLHZVERSA-N 499.213 6.557 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccccc1 408869623 QDKMUQXSTJUPEI-XREFYLPJSA-N 487.581 7.038 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccc(C)cc1 408909751 IITYUOUZRRBBJU-CFRMEGHHSA-N 470.323 5.699 30 40 JKEB CCOC(=O)Cn1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c2ccccc21 408927057 OMBLCVIGKAVVTJ-JLYGMLMHSA-N 487.625 6.141 30 40 JKEB N#CCOc1ccc2ccccc2c1/C=C1\S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O 408928026 UOCGUSWJRHDCGE-UOYDRLAYSA-N 489.600 6.415 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(OCC)c(O)cc2Br)S/C1=N/c1ccccc1 408928866 FMVJMTGUZVAQOW-HTEZIOAISA-N 491.407 5.194 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1ccc(F)cc1 408929532 KQNXOKAKGHLQNL-HQKGYENSSA-N 490.604 5.304 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408931449 LSTKCYLYKWETKY-JVWAILMASA-N 469.354 5.754 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C)cc1 409075589 XJPHQAUEKLRZTQ-UVHMKAGCSA-N 459.424 5.956 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409105807 KSLPUXIJUSJXQI-LUOAPIJWSA-N 464.285 6.196 30 40 JKEB O=C1Nc2ccc(Br)cc2C1=Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 409121355 WIPKPHAGYRECBE-UHFFFAOYSA-N 494.414 5.392 30 40 JKEB CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1Cl 409160871 JSFAACFENPRMBZ-MZJWZYIUSA-N 473.425 7.335 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409209832 JILSAMKIBOVIQJ-VULFUBBASA-N 467.363 5.843 30 40 JKEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409346097 MIXLAPONZHKPGI-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409348450 NOPNZHTVDMKLJT-PDGQHHTCSA-N 466.411 6.363 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)cc2)cc1 409375990 RTHGQFTWPHZKQC-ZCTHSVRISA-N 480.564 6.872 30 40 JKEB Cc1cc2nc3s/c(=C\c4c(OCc5ccccc5C#N)ccc5ccccc45)c(=O)n3c2cc1C 409391619 IYWPDEWAPACORE-MBTHVWNTSA-N 487.584 5.678 30 40 JKEB CC#C[C@@H](C(=O)O)c1ccc(OCc2ccc(CN3CCCc4cccc(OC)c43)s2)cc1 675082861 RKOIWXUAURGRMQ-XMMPIXPASA-N 461.583 5.480 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 720545 GIRPQDHFVCPOHR-NPMXOYFQSA-N 456.489 6.626 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1sc2cc(OC)ccc2c1Cl 1777141 WJQAPPRLFZHCEZ-UHFFFAOYSA-N 490.437 6.636 30 40 JKEB O=[N+]([O-])c1cccc(/C=C/C(O)=N/c2nc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)c1 2248035 SYEUAMSTQYNDTJ-CCEZHUSRSA-N 462.469 5.668 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc1Br 2734392 LZQYRZNORCZRBK-KHHYFDFNSA-N 493.426 6.883 30 40 JKEB C=CCn1c(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)OCC)c2nc3ccccc3nc21 3197316 ICDRUWBFQMFYPS-UHFFFAOYSA-N 469.328 5.506 30 40 JKEB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCCC2 3253474 KTYIWYQNVGSRQC-KRWDZBQOSA-N 474.029 6.222 30 40 JKEB C/C=C\C=N/N(c1nnc(-c2ccccc2)c(-c2ccccc2)n1)S(=O)(=O)c1ccc(C)cc1 5809050 HXOVZCHMWNKXFV-BWCPBIHJSA-N 469.570 5.271 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C)c3C)c2C#N)cc1 6443192 CUIJAUMVNUYBBP-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB COc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/N=C/c3ccccc3Cl)cc2)cc1 8399580 WISZMQVUKPADQT-NQFKHPPRSA-N 465.984 7.455 30 40 JKEB CCc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1 8414298 BTIZWZMLVWKDAI-UHFFFAOYSA-N 471.504 5.941 30 40 JKEB C=CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OCC 8695538 PFEAJFMOZCHWMK-ZXVVBBHZSA-N 473.581 5.015 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nnc1[C@H]1COc2ccccc2O1 8896689 WHOICOLUQNEVGR-XMMPIXPASA-N 484.581 5.374 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8899916 JQZXCEAZVGFHDF-OAQYLSRUSA-N 476.579 5.848 30 40 JKEB CC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 9019786 UTPGHJHEAGQVEP-NNLCKWJRSA-N 466.404 5.846 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC 9261333 MTCKJPRZOPFBFZ-GZTJUZNOSA-N 465.344 5.277 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 9270730 QXJVELDPJUWENR-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB COc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 9272562 NYYAWSINHFPGQF-WYXXNOKNSA-N 489.619 5.882 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc2ccccc12 9851208 XLEGJAAPPOYKEW-CSGLMTGXSA-N 451.551 6.005 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(C2CCCCC2)c1NC(=O)c1cccc2ccccc12 13893053 LBTASCJCICAWEE-UHFFFAOYSA-N 495.626 8.604 30 40 JKEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2-c2nc3ccccc3s2)C1 17297185 YCOZMHWFVMUCQU-UHFFFAOYSA-N 488.594 5.663 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20229368 WSLSDGWKCUGIBB-DEOSSOPVSA-N 485.024 5.439 30 40 JKEB COc1ccc(Br)cc1/C=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 33362037 FNJSEMYFEHWMBC-ZSXCPXBISA-N 468.376 5.076 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCc1ccccc1 33581891 YJXAMDBRWKHXOX-BBQFQXQASA-N 492.600 7.083 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 35456080 JWDDEDFQFOCWRN-KFNWZKPUSA-N 486.693 6.154 30 40 JKEB biogenic,in-vitro COc1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)ccc1OCc1cccc(C(=O)O)c1 59679599 WDCPLHOTUXQLGM-UCQKPKSFSA-N 474.538 5.172 30 40 JKEB CCCCCCCCOC(=O)c1sc2c(Br)sc(Br)c2c1F 100070997 AXLMQOPQPUEOQD-UHFFFAOYSA-N 472.239 7.144 30 40 JKEB in-vitro CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1ccc(Br)c(C)c1 100312951 IJDCAJBPPAPJJT-RUZDIDTESA-N 454.537 7.814 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1O 100507489 QKVAIAXJJDOMRX-BRJLIKDPSA-N 471.738 6.766 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1 100856342 GWUJRFJSMSFCJT-JCMHNJIXSA-N 478.054 7.624 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(C)=O)c3)C2=O)cc1OC 101011267 AOJVZWRYPSORSH-UQQQWYQISA-N 497.682 7.043 30 40 JKEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Br)cc2)cc1 101069850 VBTYQOUQDMLCHT-MRJHHRETSA-N 493.313 5.292 30 40 JKEB CCCCCCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 102561958 DXSGGULWDDZULP-UHFFFAOYSA-N 473.282 7.785 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cc(OC)ccc3OC)sc2c1 102802997 UCFCCAKXGIBIFM-HOGKFDNTSA-N 490.537 5.095 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102880509 MZCCXYBPRCAQGS-COUQNMRISA-N 488.565 5.840 30 40 JKEB CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525253 QMHWVMOTZAJPCO-UHFFFAOYSA-N 476.170 7.186 30 40 JKEB C[C@]12CC[C@H]3c4ccc(OC(=O)[C@@]56C=CC(=O)[C@@H]5[C@H]5C=C[C@H]6CC5)cc4CC[C@@H]3[C@@H]1CCC2=O 104216718 XRWMEGYWYUNFST-PVJMKUOBSA-N 456.582 5.355 30 40 JKEB CCCCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C 301054339 OXXNTXVXBWLYQE-HEBNFACKSA-N 456.711 7.961 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)S2)cc1 408757332 YQEILZICVTXEGD-XKZIYDEJSA-N 490.497 5.749 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc([N+](=O)[O-])ccc4OC)c3C)S2)cc1 408757571 ACKZUULJGXDDFQ-QRVIBDJDSA-N 476.558 5.465 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(/N=N/c3ccccc3)cc2O)sc2c1CCCC2 408780637 GUWFMUAXBULFHS-PAVGLDCCSA-N 494.620 7.429 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408844850 IUKBXQPKIORHBT-YSMPRRRNSA-N 483.431 6.791 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 408892885 ABPZMUWYTNXDAR-UHFFFAOYSA-N 492.015 6.361 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C2=C1CCCC2=O 408900378 YGEOVHJHDVMDMX-UHFFFAOYSA-N 481.552 5.641 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1cc(C)ccc1C 408911150 YUXPGSOXCGDMKU-LDRHNPJFSA-N 475.408 5.707 30 40 JKEB CCOc1cc(Cl)c(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC 408967728 XGMJENSJGNUAGM-LZYBPNLTSA-N 457.766 5.946 30 40 JKEB Brc1cc2c(cc1/C=N/c1nc(-c3ccc(C4CCCCC4)cc3)cs1)OCO2 408980377 VZPLHSBUQWTRLU-BRJLIKDPSA-N 469.404 7.100 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)ccc1O[C@H](C)C(=O)O 409009610 GVGDKENFBMILCO-QUINTDCHSA-N 488.565 5.351 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCc1ccccc1Cl 409013328 ULFHWELKKNVLAQ-CAUNFOBBSA-N 472.006 6.491 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3c[nH]c4ccccc34)sc3c2CCCCCC3)c1 409015327 OQTSBACUYJAPBZ-OCSSWDANSA-N 455.627 7.508 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)c(C)c1 409119013 VNEVJXZEHJEBDZ-RDYICOSNSA-N 460.599 6.876 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1 409216003 CXOSFRYCZQIMJX-ZVHZXABRSA-N 450.343 5.910 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2)o1 409321203 GXBWWOKGOSVUAK-AWEZNQCLSA-N 484.781 6.468 30 40 JKEB C=CCn1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531115165 RQJCRDNGWRMRPU-WGARJPEWSA-N 463.379 5.479 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cs1 1531226813 FQJUVIWUKMIVKP-AUXCUJNGSA-N 469.202 5.379 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 678974 FOORBQMDFHFEIA-CJAUYULYSA-N 481.976 5.282 30 40 JKEB COc1cccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1 893730 VYYWWAXUPJIGOM-ZTOMLWHTSA-N 464.565 6.006 30 40 JKEB COc1ccc2ccc(OC)c(/C=C3\S/C(=N/c4ccc(Br)cc4)N(C)C3=O)c2c1 2168274 XJTQLFBCPIGQBW-IAUUDGPGSA-N 483.387 5.853 30 40 JKEB O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@H]1c1cc(Br)cc2c1OCOC2 2345454 MIXDYKIYNVFIAV-BJKOFHAPSA-N 467.315 5.217 30 40 JKEB COc1ccc(N2C(=S)N/C(=N/CCOC(=O)Nc3ccc(Cl)cc3)C23CCCC3)cc1 3100789 VLZKLWHBVNMSFI-UHFFFAOYSA-N 472.998 5.003 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccccc3Br)nc2c1 3208262 ZLDNTSFVPHDUIG-FOKLQQMPSA-N 472.136 6.476 30 40 JKEB N#Cc1ccc(/C=N/c2ccccc2OCCOc2ccccc2/N=C/c2ccc(C#N)cc2)cc1 3242392 BTXOVQYPXPAXFQ-WXGDAXOSSA-N 470.532 6.389 30 40 JKEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O 3245890 UNDJQXPOLWWGSM-JPUYLNEOSA-N 487.581 5.193 30 40 JKEB CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 8431822 SQYVYHOXYBDHRJ-PMERELPUSA-N 494.635 7.322 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9041654 KQGQZITUTSWNJB-JOCHJYFZSA-N 492.503 5.756 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 9045599 CHYUFBQLNLSGSN-IBGZPJMESA-N 454.935 5.367 30 40 JKEB COC(=O)c1ccc([C@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 9299693 YJHPXUYTSYFHDK-HFJWLAOPSA-N 493.390 6.760 30 40 JKEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C)c1cc2ccccc2o1 12565924 JPEYEPGDGUXZDN-KOEQRZSOSA-N 478.530 5.595 30 40 JKEB COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1Cl 12604893 ZWCWDUCQSWHHKR-KBKYJPHKSA-N 479.747 6.379 30 40 JKEB Cc1cccc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)nc12 12634228 KBKPGUGRKZPKJJ-NRFANRHFSA-N 460.942 6.041 30 40 JKEB N#CC(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 13101839 VYFBMKFANCUBHD-UHFFFAOYSA-N 464.801 6.168 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2C)c1 13286124 LDZFIVGNJPYDIF-SMTACHQSSA-N 478.042 7.136 30 40 JKEB C=CCNC(=S)N1N=C2/C(=C/c3ccc(OCC)cc3)CCC[C@@H]2[C@H]1c1ccc(OCC)cc1 13302020 FELHUDYOWHQPBO-YKZBMUPUSA-N 475.658 6.141 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cc(C)ccc3C)N(Cc3ccccc3)C1=O)S2 13306296 VQTRCLBHWGRJHB-GZCDXWOBSA-N 487.650 6.486 30 40 JKEB Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 15910509 RVXJPFIFDKYRRM-OGLMXYFKSA-N 454.530 6.130 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2Cl)cc1OC 15920262 YURDIQNCODRSCW-JOCHJYFZSA-N 483.973 5.240 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3ccc(F)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15946433 YFPRXPUYHBNUGZ-IUUQDGFPSA-N 464.606 7.050 30 40 JKEB Cc1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)c3C)nc2c1 16348464 QHINAFOGMFNLNT-KBVAKVRCSA-N 466.968 7.812 30 40 JKEB CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1 16637031 RDBJGBBMFLRPME-CVKSISIWSA-N 451.910 6.034 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc(Cl)ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2 18196423 MZKXCIBMNINZIV-FPTDNZKUSA-N 489.984 5.544 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccco1)N(C(=O)CSc1ccc(Cl)cc1)c1ccccc1N2 20503293 VKZUGTJNCQXQCX-VWLOTQADSA-N 464.974 6.232 30 40 JKEB COCc1cc(C)nc(N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1C#N 27519362 NCNJLNQRXYFNNL-UVHMKAGCSA-N 450.926 5.095 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1ccc(Cl)c(Cl)c1 33574346 BYXCAPYNBPJHDH-UHFFFAOYSA-N 462.446 7.074 30 40 JKEB O=C(CO/N=C\c1c(OCc2ccccc2F)ccc2ccccc12)Nc1ccc(Cl)cc1 33643731 CPQLPQWOLDUDKH-FDVSRXAVSA-N 462.908 6.201 30 40 JKEB N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCN(Cc2ccccc2)CC1 39404215 FRTWBFLSWCVQQX-UHFFFAOYSA-N 450.542 5.114 30 40 JKEB O=C(NC(Nc1ncc(C(F)(F)F)cc1Cl)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 97951179 BBHOZHJCXAZOTK-UHFFFAOYSA-N 483.693 5.556 30 40 JKEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 101304870 ZIVNFAZXSCYDSC-LPIXQNDASA-N 484.643 5.051 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O 102516187 IRSNMXQBKBYWLF-UULDZFJHSA-N 493.629 5.087 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 102798976 LYZAYIJICOXNDP-NHFXJNLRSA-N 484.961 5.057 30 40 JKEB C[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1c(Cl)cccc1Cl 215718816 FJRMDVLJNVLLJO-UQJRAWQTSA-N 464.805 6.912 30 40 JKEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC[C@@H](CC)CCCC)S1(=O)=O 224571758 DDUYBVGROMPJMX-FQEVSTJZSA-N 452.620 5.114 30 40 JKEB CCN(CC)c1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1 408750261 YUVIHLZZCNAGMP-LDADJPATSA-N 477.371 5.029 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cc(OC)ccc3OC)C(=O)N2c2ccc(CC)cc2)cc1 408857761 WKWJQUUZOWUNFK-BGTPXQLESA-N 472.610 6.637 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@H]12 408876802 QXCBHWRBFRAREZ-OWEDYSIZSA-N 469.540 5.277 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccc(C)cc1 408906763 DOIKNAUGMCYZAE-LISDSOCTSA-N 467.388 6.641 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)ccc1O 408919509 ADRVGIQTHSQWIR-UHFFFAOYSA-N 457.570 5.447 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccccc1C#N 408931764 PZROCZPVDRDORZ-UXHLAJHPSA-N 475.976 5.777 30 40 JKEB COCCN1C(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)S/C1=N\c1ccc(OC)cc1 408932911 FRNSKYLOUKJWTI-WAMJVRJTSA-N 492.572 5.664 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OC 408940621 OIEUXSWJOKIIJI-PNLYLYDTSA-N 450.582 7.146 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408945435 WLLXKGUGWOIQRD-PAZDFVAHSA-N 470.616 8.290 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCc3ccccc3F)S2)cc1 408963211 XXYVKDFYCYUCJX-LPYMAVHISA-N 497.389 6.367 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc2sc(=O)oc12 408976143 PPKQWLGVWPVEBM-WBUAKJRLSA-N 460.536 5.672 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409113972 PADMNRHEHRGTBO-UHFFFAOYSA-N 472.006 6.155 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1ccc(C)cc1 409209491 FWVHXYRFDSYJFU-CVKSISIWSA-N 485.365 6.636 30 40 JKEB Clc1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(Oc3ccccc3)cc2)c(Cl)c1 409216518 ITSOBKWJCVUOAU-HNSNBQBZSA-N 498.409 9.269 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1ccccn1 409234449 WTBGNPXAEBDRCP-IJNUXEFVSA-N 450.567 6.298 30 40 JKEB Cc1cccc(COc2ccc(Cl)cc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409280415 BHXVJMIXLYZPHD-UHFFFAOYSA-N 486.015 6.867 30 40 JKEB CCOc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409283971 SNRUMBLZMHGVOH-UHFFFAOYSA-N 469.497 5.108 30 40 JKEB C#CCOc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc(Br)cc1OC 409329405 FRLKKHBXBLQCBY-BOPFTXTBSA-N 466.422 5.004 30 40 JKEB C=CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cccc(C)c1 409348232 RVAITGFUUFVGJU-UHFFFAOYSA-N 452.668 6.026 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1 670835 LZOBUTUXJXUMAW-SSEXGKCCSA-N 496.607 6.437 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2ccc2ccccc32)cc(Br)c1O 831851 KIHAGRPBNAQVSX-JOCHJYFZSA-N 478.386 6.517 30 40 JKEB COc1ccccc1C(=O)N(C(=O)c1ccccc1OC)c1oc(-c2ccccc2)cc1C#N 1389877 KRORWEULAQUNQT-UHFFFAOYSA-N 452.466 5.323 30 40 JKEB Cc1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4O)c3C)nc2c1 1885058 MAQVMBRAJIDNGV-OPEKNORGSA-N 455.739 6.984 30 40 JKEB O=C1/C(=C/c2cccc(Oc3ccccc3)c2)S/C(=N\c2ccccc2)N1Cc1ccco1 2080426 UGIKGIFEJWMXLE-ZEHKLFRWSA-N 452.535 6.876 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C#N)C1 2100308 JAGLAGOPNGKZAD-SECBINFHSA-N 494.423 6.568 30 40 JKEB O=C1/C(=C/C2=Cc3ccccc3OC2)Oc2cc(OCc3ccc(Br)cc3)ccc21 2343177 COXYBVNUEXJEFL-MSXFZWOLSA-N 461.311 5.963 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 3158304 XECRYLXUHGHLIX-JOCHJYFZSA-N 472.423 5.929 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)OC3CCCCC3)n2)cc1 6157039 FMWLTSOGNHOHMH-UHFFFAOYSA-N 493.028 6.917 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2)cc1 6245907 UUQBHUBXVOPQKE-UHFFFAOYSA-N 494.576 6.543 30 40 JKEB CCCCCCCOc1ccc(/C=N/NC(=S)NCc2ccc(OCC(C)C)cc2)cc1 8427507 RIKOXVIDTFNMTR-TURZUDJPSA-N 455.668 6.069 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820800 QYKBBNQXGYQRFS-NHDPSOOVSA-N 489.811 7.117 30 40 JKEB COc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1 8916284 JUSZZTNQURGBDH-RUZDIDTESA-N 477.516 5.216 30 40 JKEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2cc(Br)ccc2OC)C3=O)cc1 9216193 PLEQCOVCSRYOBL-MSXFZWOLSA-N 495.325 5.344 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)OCC)CCCC4)c2C)C1=O 9311621 RHTCVFKSKPNACI-UYRXBGFRSA-N 470.616 5.433 30 40 JKEB Cc1ccc([C@@H](CCNC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)c2ccco2)cc1 12863857 AVLGIVLUSURHOE-DVLMLGDGSA-N 463.618 5.227 30 40 JKEB C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(O)c(C)c1 13304453 AYICDUQBYJWNLN-STBIYBPSSA-N 473.374 6.423 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1OC 14082569 HMJINDJUJKHTDE-UHFFFAOYSA-N 477.615 5.302 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)cc1 14185914 DHAXGUGSCBJNBI-RWPZCVJISA-N 474.538 5.859 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 19848739 JKUITKSAURBJBC-VPUSJEBWSA-N 493.534 6.087 30 40 JKEB C[C@@H](O[C@H]1CC[C@@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 35952811 QXNYEDXGJIDWMZ-CNTXRXOVSA-N 475.448 6.723 30 40 JKEB Cc1c(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cccc1C(=O)O 59248416 VTPURRAJYGRRHC-LSHDLFTRSA-N 450.741 6.604 30 40 JKEB CCCCCCCSc1nc(SCCCCCCC)c2c3c(sc2n1)COC(C)(C)C3 97949591 IEWLJZAJVICZSQ-UHFFFAOYSA-N 480.809 8.668 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102518795 BZWDAWLEPNMPTA-MRJHHRETSA-N 462.502 5.778 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1 102529753 CJQNUILGEOGBDV-NHFXJNLRSA-N 457.835 5.985 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102538330 KZMWEZJKEPBDPO-NXLSWJSLSA-N 492.959 5.154 30 40 JKEB O/N=C1C(=C\c2ccc(Br)cc2)\CCC[C@@H]\1[C@H](NO)c1ccc(Br)cc1 104285388 PKRYAXQEHSGSEJ-GVXLXYNESA-N 480.200 5.945 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N 106689598 LYYKJWSXSAWCEF-CFRMEGHHSA-N 474.513 5.521 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12 408544871 YBZVMYWZTUYDJX-NHDPSOOVSA-N 461.474 5.012 30 40 JKEB C=CCN(C(=O)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1)c1ccccc1 408735148 KEMAQJMREOOGCG-UHFFFAOYSA-N 454.533 7.314 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(I)c(C)c3)c2C)cc1 408743693 UJNZPTPINZSBPS-ZMOGYAJESA-N 472.326 5.544 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)S1 408806982 CLEBYRCHZXXRLV-NKVSQWTQSA-N 474.388 6.740 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 408908661 AVWDOAGXERLLMJ-BXZFMNKHSA-N 480.564 7.213 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N([C@@H](C)c2ccccc2)C1=O 408909161 GPFMLIAFAVYMAD-YHCBUDJDSA-N 478.617 7.604 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccc(C)cc1 408915452 YPZGGVVAEOPOJV-MDISCOTOSA-N 471.409 7.576 30 40 JKEB CC(C)n1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c2ccccc21 408916547 FCNZGCKXJNZMMD-SLJZLMJFSA-N 495.604 6.725 30 40 JKEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1 408989659 UWTPSNSUUOCZAC-PDGQHHTCSA-N 458.728 6.570 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)c(OCc3cccc(F)c3)c(Cl)c1)C1=C(CCCC1=O)O2 409056434 MFZDDQPIRLKVKZ-UHFFFAOYSA-N 487.354 6.840 30 40 JKEB CCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(CC)C1=O 409061214 YALKDZHQRLULGQ-XFKFKZEQSA-N 489.391 5.560 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 409086072 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498.808 6.777 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(C)cc1 409325222 XXSNZUXGEBNYDR-UHFFFAOYSA-N 490.401 5.881 30 40 JKEB C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1 503909186 YYWAAMFXRSFWRH-ZNFGFGOHSA-N 454.739 8.804 30 40 JKEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccc(-c4ccccc4)o2)CC(=O)O3)C1=O 1081802702 ZFXGNDPDLAJJOY-PXMCARDJSA-N 464.473 6.012 30 40 JKEB O=C1C[C@@H](c2ccc(-c3ccccc3)o2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733455 LMIKDUTVALJRPS-WNFNFYEPSA-N 492.483 5.775 30 40 JKEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 1531234357 XCBYFSVBKKRHRV-CVKSISIWSA-N 484.394 5.130 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccccc2)cc1 1531297057 IGUOSHJOXLNZBL-DCMOEJRUSA-N 492.442 6.706 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nc2sc3c(c2c1=O)CCCC3 2352101 FUBONPIDPUVBPV-UHFFFAOYSA-N 490.448 5.016 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4ccc([N+](=O)[O-])cc4)c3)ccc2O)cc1 3091153 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C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409360401 PQHAPBCPDSSMBZ-UHFFFAOYSA-N 493.416 5.398 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(C)(C)C 1531231689 QHFRNUOFJHRUII-VULFUBBASA-N 486.410 5.427 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c(OCC)c1 1531268640 QWHHLCTZDDQJQD-CVKSISIWSA-N 486.410 5.570 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2OC)cc1OC 648001 MWPLONPJNKCEJD-WINIVTDRSA-N 491.584 5.026 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1 1445960 OHTYWRPRVONGKR-CQSZACIVSA-N 488.059 6.073 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1 1477211 IMCWNFMXBJNHDF-FQEVSTJZSA-N 475.551 5.483 30 40 JKEB C=C(C)Cn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2181976 JYXOIYKAUCFOEP-UHFFFAOYSA-N 451.444 6.512 30 40 JKEB CCOC(=O)c1c(/N=C/C=C2/N(C)c3ccccc3C2(C)C)sc2c1CC(C)(C)NC2(C)C 3214874 GBEFIYOYCBFBCN-ZVKZYKMOSA-N 465.663 6.098 30 40 JKEB CCN(CC)c1ccc(/N=C2/S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)c(C)c1 6078424 JIPYGOLWRQUQON-CCSRSWJSSA-N 473.067 6.099 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c2ccccc2cc2ccccc12 8694708 ODLYOCMQVYDBOI-SSEXGKCCSA-N 460.577 7.156 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccccc1F)c1ccccc1 9007975 QFUBJYDYBXZEOI-HXUWFJFHSA-N 452.279 5.371 30 40 JKEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9072892 PAKURGKVVFYJEI-IBGZPJMESA-N 494.525 5.066 30 40 JKEB C#CCOc1ccc(/C=C2/S/C(=N\c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc1OCC 9262222 FAPKGQQSNATOIR-UVUXTFCJSA-N 489.641 5.712 30 40 JKEB CCOC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 9271775 IDFDGAIWWQYROB-XAYXJRQQSA-N 477.977 5.669 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccc([N+](=O)[O-])cc1 9284205 SOADGGWDAVVWQS-UHFFFAOYSA-N 493.614 5.542 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 9374884 YOVMLPUABRNABP-NOTUDOMSSA-N 459.929 5.921 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccco2)cc1 9424449 YLYSUDXGOUZMLF-VWLOTQADSA-N 469.493 5.539 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1 12274940 FLBBFIQLJHLEHH-UZYVYHOESA-N 461.649 6.048 30 40 JKEB CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 12349908 DVLLZHNLKTVYJU-VKGTZQKMSA-N 488.653 6.570 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nc2sc(C)c(C)c2c1=O 13149110 ZEZCYWPULNEXOV-UHFFFAOYSA-N 470.645 5.100 30 40 JKEB CCc1ccccc1NC(=O)c1c(/N=C/c2ccc(OC)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 15946482 QXQPJCRHYMUQOH-OPKDQHMBSA-N 474.670 7.473 30 40 JKEB Fc1ccc(COc2cccc(/C=N/Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c2)cc1 16669711 MXJQNJMLPIWSTE-KKMKTNMSSA-N 472.372 7.281 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Br)c1)c1cc2ccccc2o1 16736200 QFOMJETVJWGWKK-GOSISDBHSA-N 481.327 5.435 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc(Cl)ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2 18196421 MZKXCIBMNINZIV-RCDICMHDSA-N 489.984 5.544 30 40 JKEB N#Cc1c2c(c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n3c1nc1ccccc13)CCCC2 20358401 ZCGCAIQNOPXGAK-UHFFFAOYSA-N 497.646 6.150 30 40 JKEB COc1ccc(/C=C/C(=O)N(C)[C@]2(c3ccccc3Cl)CCC/C(=C\c3cccs3)C2=O)cc1 21539630 VRMOHIIZIYZXOQ-UAUFEIOBSA-N 492.040 6.614 30 40 JKEB C=CCn1c(SCc2csc(-c3ccccc3)n2)nc2sc3c(c2c1=O)CCCC3 25390476 USOHQWZANYPBFX-UHFFFAOYSA-N 451.642 5.939 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3cc(F)ccc3S2(=O)=O)c(C)c1 32984420 QZDJSWVXWDPERA-UHFFFAOYSA-N 499.563 6.885 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2 33675528 GMIRMZOOAVXXPT-RGEXLXHISA-N 493.950 6.042 30 40 JKEB CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(C)(C)CC1=O 100140321 YAJNUCWGYKNMLG-UHFFFAOYSA-N 472.629 6.200 30 40 JKEB CCCCCCCC/C=C/CCCCCCCCOCCO[P@@](=O)(O)OCC[N+](C)(C)C 100299064 NPLMVGGTFDUQHL-OUKQBFOZSA-O 478.675 6.880 30 40 JKEB CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(O[C@H]3COCC=C3C)cc2)cc1 100898949 MGPSBMPVBXNMEF-OYXKXDHGSA-N 477.689 8.461 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 101062621 IXKFTJRJKUVGLB-WOOAAIBNSA-N 497.414 5.829 30 40 JKEB CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1)CC[C@@H](C(C)(C)C)C2 101185209 YZCNOFFRFBSSCI-OPKDQHMBSA-N 474.670 7.609 30 40 JKEB CCCCc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(Oc3ccccc3)cc2)cc1 102934857 ZOLFEFKQGRRYAF-NHQGMKOOSA-N 460.577 7.429 30 40 JKEB COc1cc(/C=N/n2c(-c3ccc(F)cc3)cs/c2=N/c2ccc(F)cc2F)cc(OC)c1OC 102959554 BENZFJUZKUCVDV-UBULPZRHSA-N 499.514 5.774 30 40 JKEB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCc2ccc(C#N)cc2)cc1 104367854 XECRVQBOBMQZRV-UUYOSTAYSA-N 453.523 5.273 30 40 JKEB CC[C@@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1 215720994 HJABIDVYRLFWHP-SPIWIXLJSA-N 478.832 7.302 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)S/C1=N\c1ccccc1 223511928 JLRGDDPQPYLECF-DUPRQXJUSA-N 489.685 6.656 30 40 JKEB C=C(C)[C@H](C)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255200704 BPDZJMCTHRVRNC-UNXKSWITSA-N 458.771 7.776 30 40 JKEB biogenic C=CCOc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 408617439 GMBHMHNLZUONNP-UHFFFAOYSA-N 498.604 5.899 30 40 JKEB CCn1c(N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)nc2ccccc21 408692354 KPMLDZMWRWDBQU-WSDLNYQXSA-N 454.284 5.433 30 40 JKEB COc1cc(OC)c(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc1Br 408743233 VMWHIPQAHRPCSW-APSNUPSMSA-N 498.196 5.120 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)S2)c(C)c1 408817993 XMUKVRUKWPIBGO-MOSHPQCFSA-N 452.377 5.748 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 408841339 GKIPRHLZSHDGOT-RUZDIDTESA-N 485.967 6.051 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccccc1F 408846904 LNDRKOOVVJEDHN-ZEGLZJJTSA-N 479.371 5.098 30 40 JKEB CN(C)c1oc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1Br 408861297 PYBYSHMOQFMGCU-PDQZSPQUSA-N 474.424 6.045 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3cccc(Cl)c3)c3ccccc13)C1=C(CCCC1=O)N2 408899082 SPJVYWFSTLMJBL-UHFFFAOYSA-N 456.973 6.044 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C)c(C)c1 408899592 UZVNUMVSHAEOBU-UHFFFAOYSA-N 492.999 6.672 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc(C(=O)O)c1 408931849 QZCZIXFLLHVMKH-STBIYBPSSA-N 494.975 5.603 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408932361 WEBWPFLASUDGHN-MUFRIFMGSA-N 497.954 5.092 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408936068 JVTVMNAYXKPNIQ-VQWBVUPTSA-N 466.625 7.760 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1Br 408943083 RNVIWGCJJDXVHS-YLSYNAGFSA-N 473.414 7.425 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cc(Br)c(Br)o3)cc2)cc1 408954215 RXPFVOPXYHGOAL-KEBDBYFISA-N 482.153 6.615 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Cl 408967716 XCELOFOWPWPGPR-LICLKQGHSA-N 465.358 5.135 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3ccc(Cl)cc3Cl)sc3c2CCCCCC3)c1C 409011199 FGOHVGJQKQUZMJ-WKULSOCRSA-N 485.480 8.334 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409077409 DMTLRHLNUOJEGR-ZDLGFXPLSA-N 458.728 6.570 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)ccc1C 409090618 MLEWMRMEBOMSTA-NFBCLFKXSA-N 464.631 6.490 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Cl 409107531 WRCPEMBXWNBLBR-OCKHKDLRSA-N 454.835 6.302 30 40 JKEB CC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)c2ccccc21 409121339 ZCTRTUCDDGGLJC-OYKKKHCWSA-N 487.397 6.443 30 40 JKEB Cc1cccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)c1 409260727 VJVPIYXAWFVTEG-UHFFFAOYSA-N 470.569 5.056 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409285433 NSCVTHMQYMCVQZ-UHFFFAOYSA-N 451.448 5.752 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cs2)cc1C(C)C 409301792 CFPLOWPUCYTNKQ-UHFFFAOYSA-N 496.430 6.210 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c(Cl)c1 409322176 JCWJTOZMIHHRDV-UHFFFAOYSA-N 462.775 5.436 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@@H](C)c1ccccc1 409365521 XUPUHPFXCFBNAF-FQEVSTJZSA-N 472.614 5.474 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409366651 UBTHJAXMQVBJQT-INIZCTEOSA-N 499.434 5.001 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 682672 UHMQJZKDWLEYDG-JOCHJYFZSA-N 457.496 5.458 30 40 JKEB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 876323 SVJIIHSANBYIOD-UHFFFAOYSA-N 488.038 5.073 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 1414784 NWNCIRXJHVNBHR-HSZRJFAPSA-N 457.917 5.037 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccccc1C 2073752 CLOHQAGIGFJCMR-DUPRQXJUSA-N 468.553 7.511 30 40 JKEB Cc1ccc(N2C(N)=C(C(=O)c3ccccc3)[C@H](c3ccccc3)C3=C2CCCC3=O)cc1Cl 2151227 GMYRWBFWDRJCCU-RUZDIDTESA-N 468.984 6.313 30 40 JKEB CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(OCC)c1 8695503 XCODWLHKAAQFDD-OVVQPSECSA-N 469.549 5.602 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 8715701 LVKQLPKRJPJTMJ-QHCPKHFHSA-N 468.578 6.377 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O)c1ccccc1 8917866 DJQQETVRUSETAC-ORVZPOCUSA-N 490.508 5.012 30 40 JKEB biogenic Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1 8973983 IYOLFCKUYVMABU-JOCHJYFZSA-N 492.959 6.489 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2F)cc1 9041175 MOVLINIPPZEWEG-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 9087250 HULFCYOWNIPCEB-HXUWFJFHSA-N 479.286 5.140 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9089070 VTRDSOIPTOAPOL-QFIPXVFZSA-N 462.343 5.270 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1cccc(Cl)c1 9113792 XGVRNXIZBHPKRH-SANMLTNESA-N 456.973 6.793 30 40 JKEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2nc(-c3cccs3)cs2)c1 9167081 DBUPKNPXYRIZER-UHFFFAOYSA-N 476.608 5.726 30 40 JKEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 9411248 JQZHACZUDMWRNS-SANMLTNESA-N 486.568 5.294 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1 9975015 FXPRRIVSLXBLMK-AREMUKBSSA-N 489.571 6.152 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1ccc(Br)cc1 12346817 QMHMHUVSSLINBV-IBGZPJMESA-N 464.363 5.541 30 40 JKEB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)[C@@H](C#N)c2nc3ccccc3s2)c1C 12642395 YYODFUYYCFPLII-HXUWFJFHSA-N 489.622 5.821 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccccc1OC 12652449 CPBMROYYKZBPEP-XRHLQHRESA-N 471.557 5.782 30 40 JKEB CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 13567187 ZLCITBUWGCURJY-WXTAPIANSA-N 469.541 5.074 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O 13881064 OKCGLEBIWPWVEF-GIJQJNRQSA-N 497.197 6.004 30 40 JKEB Cc1ccc(/N=C2\N=C(O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)S2)cc1Cl 15015750 UQUAGVUTSVWZOC-DQRAZIAOSA-N 459.958 6.297 30 40 JKEB C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@H]1NC(=O)[C@H](C)NC1=O 15149219 DIKMWTRJIZQJMY-YADARESESA-N 461.650 5.195 30 40 JKEB biogenic CCCCc1ccc(/N=C/c2c(O)c(OCC)cc(Br)c2Br)cc1 16639547 NORVMCCOCSUXED-WSDLNYQXSA-N 455.190 6.409 30 40 JKEB Cc1cc(C)c(C(=O)/C=C2\Nc3ccccc3N\C2=C\C(=O)c2c(C)cc(C)cc2C)c(C)c1 18169377 MDVZJSKUFBTINT-WFOJNGAISA-N 450.582 6.908 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)C[C@@H](c4cccs4)C2)[C@H]3c2ccc(Cl)cc2)cc1 18196223 ORADHSBJPVUNJN-SIBVEZHUSA-N 486.040 7.162 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@H]12 20113777 VZJTZHOUQBRIEP-VPNCTUESSA-N 484.684 5.708 30 40 JKEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1F)[C@@H]2c1ccco1 20503303 VEACSASEUNKKTP-AREMUKBSSA-N 459.521 5.674 30 40 JKEB O=C(Oc1ccccc1/C=N/Nc1nc2ccccc2s1)c1ccccc1Br 21487043 QZILQMMJUWJGNT-YDZHTSKRSA-N 452.333 5.724 30 40 JKEB COc1cc(/C=C/C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)ccc1OCC#N 32971035 AUWOETQLYRBMNO-YRNVUSSQSA-N 481.335 5.787 30 40 JKEB CCCCCCCCCCCO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]21 59677237 KSAMZURMFGVNQI-KDDYYSGWSA-N 494.713 6.779 30 40 JKEB CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)OCC 95863757 SZBAHWODSVUJKE-QFIPXVFZSA-N 478.630 5.895 30 40 JKEB Cc1ccc(-c2noc(C3CCN(c4oc([C@H]5C[C@@H]5c5ccccc5)nc4C#N)CC3)n2)cc1 96346471 PIKGJQSJXWDLMR-YADHBBJMSA-N 451.530 5.560 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3C)N(C3CCCCC3)C2=O)Sc2ccccc21 100200875 NIUAJKMJTDHYRH-SCMILFJUSA-N 463.672 7.000 30 40 JKEB CCCCCCCCCN(CCCCCCCCC)C[C@@H](O)c1cc2c(c3ccccc13)CCCC2 100690493 NSMAVMFLKINCBL-UUWRZZSWSA-N 493.820 9.555 30 40 JKEB Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)c(C)c1 100822208 CWADWRUSMKKXGP-QYQHSDTDSA-N 450.947 5.327 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1 101084562 ZNXKBQSSTIHVPR-QUOHCSHWSA-N 453.673 7.388 30 40 JKEB N#Cc1c(-c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)cc2n(c1=N)CCc1cc3c(cc1-2)OCO3 101357784 ILNWHCZTWTVJDE-UHFFFAOYSA-N 486.871 5.280 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 102798973 LYZAYIJICOXNDP-YDJIHCHBSA-N 484.961 5.057 30 40 JKEB CCCCCn1/c(=N\C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919395 XESQOTXIZJUVHW-SWKFRHMKSA-N 494.382 5.067 30 40 JKEB C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530851 SWWADTZXHRGDPA-UHFFFAOYSA-N 496.107 6.817 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3cccc4ccccc34)S2)cc1 408763352 MZDDPODHRMHULR-ONUIUJJFSA-N 466.562 6.319 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccccc3)c2-c2ccccc2)S1 408773308 QOGWTERBSYISSK-XYGWBWBKSA-N 484.024 7.306 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S/C1=N/c1ccc(C(=O)O)cc1 408795840 NHGBFQRCRQBHJD-LUAXBZEPSA-N 469.522 5.069 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408816369 JMRLMQXEKHLGTL-BKUYFWCQSA-N 485.392 6.473 30 40 JKEB Cc1c(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)cccc1[N+](=O)[O-] 408837532 HYRCQWBMDIAOGR-LQNQUEJISA-N 499.592 6.784 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S1 408845594 HWUBXOAFFHZDRS-QFEZKATASA-N 490.003 6.991 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)c([N+](=O)[O-])c1 408892407 ZGILUMSXCTVXGN-YSURURNPSA-N 495.706 6.488 30 40 JKEB Cc1ccc(Cn2cc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c3ccccc32)cc1C 408899428 UIFGELCGCBXQJK-UHFFFAOYSA-N 451.566 6.434 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccccc3OCc3ccccc3F)cc1)N2 408945725 XCWOIQKNSDCYHE-WYUMLFQBSA-N 488.606 8.290 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)S2)cc1C 408987621 BKXXCFBJKANIPM-MOSHPQCFSA-N 462.556 5.649 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1cccc(F)c1 409065244 HAIOLGBZBSDWQI-YZSQISJMSA-N 470.544 6.338 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)C1=O 409136338 SMUPLYNYDCZKRL-JMIUGGIZSA-N 485.790 5.775 30 40 JKEB CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)cc1Cl 409143718 GWTJMBCXGJGYJQ-JFLMPSFJSA-N 453.007 6.990 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)cc1 409201751 NUXMAYXMPPTYJN-WGOQTCKBSA-N 454.364 6.576 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2cccc(Cl)c2)cc1 409209899 GURZTWKITPWZEC-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409213252 TTYFIKZJNSYREV-LUOAPIJWSA-N 469.195 7.947 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Br)c1OC 409233064 JRHFUTZAIUWYNT-BBWXTVSKSA-N 491.407 5.489 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1ccccc1 409234452 WTKYJHYMEUCQFJ-CJLVFECKSA-N 453.560 5.076 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC 409297990 LYFJCJDEBMPLDO-KRWDZBQOSA-N 467.997 6.166 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=N)[C@@H](c4nccs4)C3=O)c2C)cc1 409337488 VOQARRBRIGMEMX-ACXANDFWSA-N 451.573 5.145 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC(C)=O)ccc2ccccc12 1531282128 KPVNBHDQUDLHMW-FYDYWCEBSA-N 492.373 5.633 30 40 JKEB C=CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1Cl 1531292517 QBPUQJLPGOFQEY-ZMOGYAJESA-N 460.759 5.212 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC(C)C 1531309910 NGIMRLNGRBRMEW-HZZGJGATSA-N 487.354 5.250 30 40 JKEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 1531333381 KBIUWIFZDAITAC-IXORVSQSSA-N 484.394 5.388 30 40 JKEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3oc(-c4ccc(Br)cc4)nc3c1)OCO2 1434925 FMWQPAYKFUMWKV-AUEPDCJTSA-N 466.247 5.645 30 40 JKEB C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2scc(-c3ccc(C)cc3)c2c1=O 3305159 AZGZIESYESUQNV-UHFFFAOYSA-N 471.607 6.076 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1 3666502 QZLISZWGSOUTQM-MTJSOVHGSA-N 480.376 6.336 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccccc3Cl)N(c3ccc(O)cc3)C2=O)Sc2ccccc21 4109145 NCCCJDMSNAKVJN-JXAXBCJLSA-N 465.987 6.224 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccc(C(F)(F)F)c2)nc1Sc1ccc(F)cc1 8763270 VKAVXBKIKBTYCY-UHFFFAOYSA-N 484.905 8.250 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1 8766747 OBKLFTRSMQPSCU-OLILMLBXSA-N 486.999 6.659 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8816752 IDZFUROLCMFANG-NRFANRHFSA-N 460.511 5.298 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4ccc5ccccc5c4)NC3=O)cc2)cc1 8820775 FIXUTTOWMIEHBD-QQXSKIMKSA-N 450.563 6.619 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 8836686 RWJOXEIBHHVSBE-HSZRJFAPSA-N 486.549 5.487 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2cccc(F)c2)no1 9110825 FXFPQBQEJRVALY-HXUWFJFHSA-N 499.336 5.657 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Nc1ccc(C)cc1 9264196 YNXKPVZLZIXFSJ-HHHXNRCGSA-N 453.542 6.216 30 40 JKEB N#CCCn1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c2ccccc21 9468509 PZYYCUFHKWTIAH-UHFFFAOYSA-N 456.571 5.355 30 40 JKEB CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 9763403 XRQSODHXEHBEMN-SYYSWTDVSA-N 493.551 5.865 30 40 JKEB COc1ccccc1/N=C1\S/C(=C\c2ccccc2Cl)C(=O)N1c1ccccc1OC 9907445 KIELEODMLRRQIO-SHSCQTOKSA-N 450.947 6.166 30 40 JKEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1ccc(-c2ccc(Br)cc2)o1 12566586 QQEISVXYOGOWOZ-DHRITJCHSA-N 470.754 6.407 30 40 JKEB N#CCn1c(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c2c1=O 13101927 MYPFPCSCAWGFAT-QFIPXVFZSA-N 498.608 5.147 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)c1ccccc1F 13681018 IEBPWDQJWKYXGG-NKVSQWTQSA-N 497.272 5.290 30 40 JKEB CCCN(CC1CC1)C(=O)CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 15978906 BYZMUZJXTZUBDZ-ZCTHSVRISA-N 486.612 5.844 30 40 JKEB C/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1c(O)ccc2c(C)cc(=O)oc12 16266764 ITTGWFYFUABWSH-FDAWAROLSA-N 462.509 5.767 30 40 JKEB CCCCN1C(=O)/C(=C/c2c(Oc3ccc(C(C)(C)C)cc3)nc3ccccn3c2=O)S[C@@H]1S 26779632 QRFPUKZPWPTGPE-FMSWRSJMSA-N 495.670 5.714 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc(OCC)c1O 32114519 UNPZBSNOBQUEOC-GMQXDGEASA-N 484.621 6.632 30 40 JKEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5C)CC4)o3)o2)cc1C 33026957 ARKMBDRHNKVVLW-UHFFFAOYSA-N 496.567 5.273 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3cccc(O)c3)c2c1 35164119 JDXDBEDCVOKFHV-YMQVXYQWSA-N 494.547 5.103 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OC)c1OCc1ccccc1F 59104698 OWUQKXRVJDDSOS-ZXQIJLNISA-N 454.567 5.454 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(C)c2s1 72228889 LFDHZBHBDCERAY-VYYCAZPPSA-N 459.015 6.560 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)O)C2=O)cc1OCC 101015177 CCYYHYINUNJGDC-SZZFLCPMSA-N 493.691 6.278 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2cccc(Br)c2)no1 102368949 NHKPSECZDOLUFN-JBCNATCCSA-N 497.345 5.159 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 102484030 LIESFAVWWGYDQZ-AYWGPLOBSA-N 462.933 5.146 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 102771177 AOHABQPCTVVWBB-BBHOXHGRSA-N 498.560 5.260 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C)cc2)cc1Cl 102862185 RSUCWLFRLCFGTP-YDJIHCHBSA-N 468.962 5.357 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102877630 DGGLKTPINJVCLY-IOUQRVAPSA-N 469.537 5.031 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)ccc1OCc1ccc(Cl)cc1Cl 408692274 IXGCFWAKEQPHJV-RWPZCVJISA-N 483.399 6.787 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(Cl)cc1Cl 408702387 BEGFNHWTEWVKDD-HXUWFJFHSA-N 493.343 5.295 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccccc1 408725499 QGBQWFOADNIDMG-AFUMVMLFSA-N 465.351 5.749 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408734666 BOFRTLVNKXFJFD-NHDPSOOVSA-N 450.428 5.633 30 40 JKEB Cc1cc(/C=N/C2=C[C@H]3C(=O)c4ccccc4C(=O)[C@@H]3C=C2)c(C)n1-c1cccc([N+](=O)[O-])c1 408737454 AVPRKMYLZRDNAE-HGBAPNSDSA-N 451.482 5.187 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc(Br)c1OCC 408758267 HWTRSBIPYMVVGQ-PDGQHHTCSA-N 477.380 5.147 30 40 JKEB O=C(Cn1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)c2ccccc21)Nc1ccccc1 408764035 RFSAEWSACLEQAB-HZHRSRAPSA-N 452.539 5.172 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S1 408772792 FSBVBZAKFIPHOA-GRSHGNNSSA-N 473.337 6.152 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408814772 GLDLRYYCJMPCKV-UHFFFAOYSA-N 488.802 6.629 30 40 JKEB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O 408818748 QKVTUKQAQZRQRN-PXNMLYILSA-N 463.740 5.219 30 40 JKEB COC(=O)c1ccc(/N=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)cc1Cl 408853906 ZODUNGSABODNJU-LGJNPRDNSA-N 453.878 5.163 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S/C1=N\c1ccccc1 408857532 KIPBLJNOSALBDO-RDSBFDECSA-N 486.593 6.828 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccc(Cl)cc1 408910731 XWIQMHUOOWHMLD-YNTCVYINSA-N 479.001 6.470 30 40 JKEB CCOC(=O)c1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cc1 408911058 ITOZHJMTRCJZAK-FFTYPLOUSA-N 462.615 6.362 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccccc1C#N 408914451 XWSMJCHMEONKJH-UHFFFAOYSA-N 488.337 5.761 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cc(C)cc(C)c3)c(OC)c2)C2=C1CCCC2=O 408920326 INLFFVIJXYOODZ-UHFFFAOYSA-N 485.624 6.324 30 40 JKEB CCCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408936623 GZNJTOYYSPACBV-GJGHUJBWSA-N 457.017 8.014 30 40 JKEB Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3ccc(Sc4cccc5cccnc45)o3)S2)c1 408987920 BZWVKVUONCZUIB-STZFKDTASA-N 457.580 6.487 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccn3-c3ccc(Br)cc3)c2C#N)C1 409080146 LZNYKSPEMZBADH-WJGWSCHNSA-N 466.448 7.075 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1c(Br)cc(Br)cc1/C=N/O 409082183 PPQBKNWSNFHMQD-CGOBSMCZSA-N 484.022 5.739 30 40 JKEB COc1cc(N(C)C)ccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409290710 AOBPHVKCIGVCQU-UHFFFAOYSA-N 472.932 5.420 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1 409296053 GWCPJVXHWFLQPK-UHFFFAOYSA-N 474.608 6.638 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(C)(C)C)c2ccccc12 409299903 SWPYYYIWMAXJJB-UHFFFAOYSA-N 465.395 5.659 30 40 JKEB COc1cc2c(cc1C=Nn1c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c1=O)OCO2 409308803 YPDDJZTZXBVKQN-UHFFFAOYSA-N 485.540 5.123 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1 409315882 XFPWGFRIGBEAEE-CQSZACIVSA-N 494.345 5.513 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409316039 KLTLQSHKOOGINL-AWEZNQCLSA-N 468.326 5.954 30 40 JKEB C#CCn1c(C)c(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)c2ccccc21 409347696 QOXAKPVVWTXNAF-QXUDOOCXSA-N 467.572 7.749 30 40 JKEB N#Cc1c(/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)oc(-c2ccco2)c1-c1ccco1 409377974 MGNJXNZOUZCENV-MUFRIFMGSA-N 476.517 7.336 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409402394 HQRRAFRBDFUCFZ-QGZVFWFLSA-N 461.949 5.785 30 40 JKEB Cc1ccccc1[C@@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1/C=N/Nc1nc2ccccc2s1 2054380 XUWVUXKMOOZRAL-DYDGXOQUSA-N 499.639 8.269 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C#N)C1 2085565 WCFRGHRCRBTJRW-ZDUSSCGKSA-N 451.419 6.485 30 40 JKEB Cc1cc(C)cc(/N=C2\S/C(=C\c3ccc(C(=O)O)cc3)C(=O)N2c2cc(C)cc(C)c2)c1 2086930 CCJOXTSATQIIKQ-RFPIQIMSSA-N 456.567 6.427 30 40 JKEB Cc1ccc(N2C(N)=C(C(=O)c3ccccc3)[C@@H](c3ccccc3)C3=C2CCCC3=O)cc1Cl 2151233 GMYRWBFWDRJCCU-VWLOTQADSA-N 468.984 6.313 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)ccc3O)nc2c1 3087090 HWOHVONTDBGGKW-BHGWPJFGSA-N 482.290 5.890 30 40 JKEB N#CCCN(C(=O)COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)c1ccccc1 3301441 YZDKHXVZRQFRLB-UHFFFAOYSA-N 467.761 5.965 30 40 JKEB C=CCOc1ccc(C(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 3655454 MLTCAFCQCABAJR-UHFFFAOYSA-N 476.326 6.243 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1N2 4047849 KYEDCNQQRBYURF-IPBJYNAHSA-N 458.561 7.458 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4cccc(Cl)c4)NC3=O)c2C)cc1 4064206 AWWZTFSGIILEOV-LPYMAVHISA-N 479.989 5.816 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1cccc(C)c1 9260950 YRSJYXZIQLACRK-UHFFFAOYSA-N 471.424 5.550 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 9302091 LSNFGFUFLGZJCG-JOCHJYFZSA-N 456.523 5.396 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Br)cc4)NC3=O)c2C)c1 9309905 LBHASNIDDPOAFA-XKZIYDEJSA-N 480.431 6.365 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)sc2c1CCC2 9793251 FLLHTVJJGPRLNF-UHFFFAOYSA-N 489.601 5.150 30 40 JKEB CCOC(=O)c1c(NC(=S)N2CCS/C2=N\c2ccc(OC)cc2)sc2c1CCCC2 12563676 NEDZBMDNBCBJNV-FCQUAONHSA-N 475.661 5.246 30 40 JKEB O=C1/C(=C\c2cc(F)ccc2F)[C@H](c2ccccc2)c2cccc(Oc3ccc(Cl)cc3)c21 12960146 ZRHLHBLBSWIZHT-HZHYMEEXSA-N 458.891 7.822 30 40 JKEB C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2ccccc2c1 13132200 ZPQYZBKDVBZEHV-SFHVURJKSA-N 452.535 6.047 30 40 JKEB Cc1ccc2cc(/C=C/C(=O)c3c(C)nc4ccc(Cl)cc4c3-c3ccccc3)c(Cl)nc2c1 13512536 FDYXVPTVUWGFGO-JLHYYAGUSA-N 483.398 8.270 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 15228173 RGZFREJEEMJRJV-NMRKUVAUSA-N 459.549 5.374 30 40 JKEB C=CCN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2C[C@@]1(C)Oc1ccccc12 16041283 VAFWBYSCBKSCKY-JUFIIOIISA-N 466.581 5.142 30 40 JKEB Cc1ccccc1/N=C1\SCC(C)(C)N1C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1 16044185 IQJFNRKDZXZKNM-RFBIWTDZSA-N 474.655 6.418 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(Cl)cc2)s1 16741838 AAIDPKIQJKAWFE-GOSISDBHSA-N 451.891 5.029 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(CC)cc1 18037795 GREOJRZCXUZEEL-HMWBEYIWSA-N 462.402 5.702 30 40 JKEB CC1(C)Cc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)c2CO1 19681371 HDRPUNVOYAWIPB-UHFFFAOYSA-N 464.418 5.240 30 40 JKEB COc1c(Cl)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Cl 22536039 HMAIHOQBRGRALG-SECBINFHSA-N 454.404 5.187 30 40 JKEB COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 27519524 IIUMOCITJAUCMU-WSDLNYQXSA-N 465.447 5.360 30 40 JKEB Cc1nc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nc2c1CCC2 33864433 FUWLRZZPHZDGME-UHFFFAOYSA-N 466.566 5.803 30 40 JKEB CSc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 35913041 FYBONLHPNXWSLB-WYEJZRMESA-N 495.666 5.554 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OC 59186062 NOMKHHVPAYQZQV-QNGOZBTKSA-N 487.353 5.304 30 40 JKEB CC(=O)Nc1cc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)ccc1C 59762505 ZBPZGIGCXFOYTI-OAQYLSRUSA-N 466.368 6.476 30 40 JKEB C[C@@H]1C[C@H](N/C(O)=N/CCCCCC/N=C(\O)N[C@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 82065905 RSXICVZWVHYNBS-CZYKHXBRSA-N 450.712 5.984 30 40 JKEB C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H]1OC(C)(C)OC1(C)C 85577534 RABQBLGVFVZZOL-WZRMOLFMSA-N 456.711 7.503 30 40 JKEB C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H]1OC(C)(C)OC1(C)C 85577535 RABQBLGVFVZZOL-RGKSIQNXSA-N 456.711 7.503 30 40 JKEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 94979090 OYMKDKUQBVCKNH-VWLOTQADSA-N 457.574 5.292 30 40 JKEB Oc1ccc(Cl)cc1/C=N/c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 100457697 KWESAFJAMVCAOB-XODNFHPESA-N 479.001 7.991 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)CC(=O)C2CCC(CCCCCC)CC2)cc1 103007359 NKDRYZFZNAKBPJ-UHFFFAOYSA-N 470.738 9.125 30 40 JKEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 108018302 CXBUCGJPXFBCRE-LGJNPRDNSA-N 466.434 5.518 30 40 JKEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388713 UOAJLOBMMYFBMP-VWLOTQADSA-N 483.395 5.445 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCC(=O)Nc3ccccc3)S2)cc1 408530551 JSCGLWVAEVTSJT-HMAPJEAMSA-N 477.973 5.558 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 408629682 GFHPIQKEVBOZPB-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccccc3C#N)o2)C(=O)O)o1 408632486 JEMRIAVLJYWFPR-JAIQZWGSSA-N 479.901 5.748 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)S1 408871717 ZLXNGUFCPPDNGO-JAIQZWGSSA-N 469.906 5.717 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c2ccccc12 408914789 XSIONXITIZRNQE-SPPXXEHQSA-N 478.617 7.085 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Cl)c1OCC 408915979 SQLNEWCAVCCODU-NTFVMDSBSA-N 483.033 7.081 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 408917268 QCDJPCAOVDDPNX-GZTJUZNOSA-N 462.752 5.351 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1cccc(C)c1 408931639 OHZOSSWMAOKFPC-OGLMXYFKSA-N 495.417 5.932 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OC(C)C)c(OC)c3)S2)cc1 408960938 JUFWJELIGUCIGP-WOJGMQOQSA-N 477.380 5.145 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O 408999268 UKXYBJISSWVCTD-JLPGSUDCSA-N 482.561 5.681 30 40 JKEB CCCOc1c(Br)cc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1OCC 409007750 QREBSHSBRGDQBA-QGOAFFKASA-N 461.381 5.528 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cccn3-c3cccc(Br)c3)cc2)cc1 409014970 RABSFDLYLLPZPF-PCLIKHOPSA-N 478.371 7.050 30 40 JKEB Fc1ccc(COc2ccc(Br)cc2/C=N/n2c(S)nnc2-c2ccccc2)cc1 409060827 WIDWPIFTERYBLO-DHRITJCHSA-N 483.366 5.597 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1OC 409078091 GVNSSLKIBWRHIH-CJYMLFQTSA-N 490.669 7.309 30 40 JKEB CC(C)CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N/c1ccccc1 409165182 UJDRBRMCDPNWEQ-UREOFHMISA-N 480.973 6.558 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409275985 NPKGTRIEZLKEGU-GFCCVEGCSA-N 478.774 5.189 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 409276330 PSXSWEZYCREPAQ-UHFFFAOYSA-N 491.172 6.170 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC(C)C)c2)cc1C(C)C 409282057 FXPLNDROQDIUHL-UHFFFAOYSA-N 469.585 6.173 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc2cc(Cl)ccc2o1 409339487 IXKSYOOWVNJGCU-UHFFFAOYSA-N 454.939 5.270 30 40 JKEB COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409339842 LNURHERSNZSPOQ-LPYMAVHISA-N 499.057 6.333 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(OCc2cccc3ccccc23)c1 409401760 FJJCSSRXKNXMGV-UHFFFAOYSA-N 481.555 6.678 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1OC 1080718 CKDOQWZCMDIKHG-XMMPIXPASA-N 470.485 5.134 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1cccc(Cl)c1Cl 1080872 URPMGOHDNVOEIS-CQSZACIVSA-N 450.312 6.435 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(OC)cc3)sc2c1 1450647 DPFKOISOUSMLLE-JOCHJYFZSA-N 474.538 5.552 30 40 JKEB COc1ccc(Cn2c(SCC#N)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2254627 NTTVYGINOOIXSB-UHFFFAOYSA-N 457.599 5.341 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(OC)ccc1OC 2328663 RCNRVKITYUOQTA-UHFFFAOYSA-N 485.588 5.580 30 40 JKEB Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1 2412849 ZORZSMWHKGOHRT-HSZRJFAPSA-N 480.568 5.488 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2440069 WJIQQQRVLVXJPZ-IBGZPJMESA-N 495.354 5.327 30 40 JKEB Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n(-c3ccc(Cl)c(C(F)(F)F)c3)c2C)n1 2679297 PCSSQWAZXXCLMN-UHFFFAOYSA-N 477.939 6.625 30 40 JKEB N#Cc1c(NC(=O)c2ccc(COc3ccccc3Cl)o2)sc2c1CCCCCCCCCC2 2760417 OUYNOONRUMDKPH-UHFFFAOYSA-N 497.060 7.917 30 40 JKEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCCOc1ccc([C@@H](C)CC)cc1 2850149 UYYHHVSNLGYRSD-JZCUADNKSA-N 478.456 5.238 30 40 JKEB O=[N+]([O-])c1ccc(CO/N=C/c2ccc(SCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1 3028671 FOGLHFORBHBIKS-FSJBWODESA-N 457.895 5.999 30 40 JKEB Fc1ccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc45)ccc3o2)c(Cl)c1 3113915 XAOAXJNHVJJUCF-WCMJOSRZSA-N 450.900 8.344 30 40 JKEB CCCCCCCC(=O)Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 3666361 QDIGAFPYTPRXCW-QYVRTBTHSA-N 493.603 6.349 30 40 JKEB CCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(C(=O)O)cc2)c2ccccc12 8383665 DVDKZBLQEANXCU-JEIPZWNWSA-N 487.688 10.066 30 40 JKEB N#Cc1c(NC(=O)/C=C/C(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 8432818 WGGRGSXTWNQTLV-VAWYXSNFSA-N 464.616 5.224 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1C 8440526 HEYOGYIAHJZSNG-MHZLTWQESA-N 485.580 5.532 30 40 JKEB CC(C)(C)c1ccc(OCCCOc2ccc(Cl)cc2/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1 8875009 JBUXMYIGERNAJN-MTDXEUNCSA-N 481.980 6.840 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(OC)cc3)sc2c1 8996807 VFZIJSSUYIFZTD-NRFANRHFSA-N 476.579 5.712 30 40 JKEB COc1ccc(C2=C(/C=N/Cc3ccccc3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC 9057583 MRSBMLLXPDRXKN-LVWIFPILSA-N 475.588 7.219 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N/NCc2c(Cl)cccc2Cl)cc1 9197669 UPCIWXLXAJLBRO-CCVNUDIWSA-N 480.351 6.758 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)cc1OC 9346025 PJZGUNOIVQJVJB-UUYOSTAYSA-N 481.298 5.302 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9508055 ZKNUQLIDGGVELS-VWLOTQADSA-N 468.509 5.708 30 40 JKEB COc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC 12418454 VINDPRBIBGPYLW-KVFPXDIISA-N 474.582 5.385 30 40 JKEB C/C(=N\n1c(-c2ccc(OC(F)F)cc2)cs/c1=N\C(C)C)c1ccc(-n2ccnc2)cc1 12660911 BUFIFFOSRPEQSC-IWTNIUKQSA-N 467.545 5.585 30 40 JKEB CC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1 13075297 YUMYGJHRYKFIOF-UHFFFAOYSA-N 485.650 5.033 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCCC2)c1 13109833 WCGXRVKIMQPVQN-UHFFFAOYSA-N 481.445 5.685 30 40 JKEB N#Cc1c(NC(=O)/C=C/C(=O)Nc2ccc3cc[nH]c3c2)sc2c1CC[C@H](c1ccccc1)C2 13577299 ZMJROMVOCHUOEG-VYENPZKTSA-N 466.566 5.507 30 40 JKEB N#CCCN(C(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)c1ccc(F)cc1 15186428 XOSNYAFHBJQORM-UHFFFAOYSA-N 471.463 5.284 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(Br)c3)C(=O)N2c2ccc(C)cc2)cc1 15774229 RUKRFSYAJYUSLL-GCXIQGEKSA-N 463.400 6.875 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 18265169 XJACCUPVJPUKKL-USFSGSQCSA-N 451.375 5.503 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1 35164471 FCGIIGPJZLKSNB-MHZLTWQESA-N 476.661 6.174 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(C)C2=O)cc(OC)c1OCCOc1ccc(C)cc1 41077632 DNBRGJPNAISJFY-QNGOZBTKSA-N 455.601 5.021 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 59176519 DCHQVBGKHOAZBF-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB Cc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccc(C)cc4)c(-c4ccccc4)s3)cc2)cc1 59484365 CLZIDCJLFJMWHL-UZWMFBFFSA-N 489.644 8.119 30 40 JKEB CCCCCn1c(/N=C/c2cc(Br)cc(Br)c2O)nc2ccccc21 100174108 DLCVQPILPJXHIG-WSDLNYQXSA-N 465.189 6.208 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 102496762 RNRSDAFOCBZGHM-HOGKFDNTSA-N 483.351 5.327 30 40 JKEB COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)=C(C)C1=O 105352824 XGCJRRDNIMSYNC-MJPNTAGJSA-N 454.651 7.495 30 40 JKEB CC(=O)O/C(=C1/C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]12)C(F)F 118927462 XBGMNRYEKCQXGG-VBMVNKKQSA-N 450.522 5.142 30 40 JKEB COc1ccccc1Oc1ccc(/N=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)cc1 223516807 JQCVVYWBTPLLCU-ZCTHSVRISA-N 454.614 7.957 30 40 JKEB CCOc1cc(/C=N/c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)s2)ccc1O 408722588 LJPFJMKDEPLMJF-JVWAILMASA-N 460.555 6.349 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C(C)=O)cc3)c2-c2ccccc2)cc1 408743854 VTAVPUXMXLPLQK-PPFNPFNJSA-N 484.599 8.163 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408814361 FPYQDGNGNVKYSJ-QRVIBDJDSA-N 461.949 6.374 30 40 JKEB O=C(O)c1cc(/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)ccc1O 408818647 PYISFQGXAFHTOE-NKVSQWTQSA-N 452.713 6.001 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4F)N(C4CCCCC4)C3=O)o2)cc1 408867569 KOHPTWASUDYRAD-HVSIYQNKSA-N 490.556 6.721 30 40 JKEB COC(=O)c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1 408910216 GICFRAKNVRKLKD-FFTYPLOUSA-N 456.567 5.628 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408935861 DWSVJQDZSSYANG-DYOIDNJGSA-N 487.043 8.023 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O 408965694 LOFDBWIETOLUSA-DEDYPNTBSA-N 453.350 6.050 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 409065592 JLIYIWCMXAZBDH-UHFFFAOYSA-N 477.645 6.225 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)S/C1=N/c1ccc(Cl)cc1 409091637 QWDICKATPXOKEP-FKHPOCDDSA-N 495.826 6.221 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(C)c2C)cc1C(C)C 409290098 KAOUMQFXZBNAQJ-UHFFFAOYSA-N 456.590 5.732 30 40 JKEB CC(C)(C)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409290833 VEPUZZQBZLUCKX-UHFFFAOYSA-N 496.995 6.313 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccc(Cl)cc2)o1 409293077 GYEAWFBUPKEKQH-UHFFFAOYSA-N 488.794 6.001 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1 409360140 LMUYRTGCOMGUFT-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB CC1CCN(c2ccccc2C/N=C2/NCCCCCCOc3ccccc3Oc3ncccc32)CC1 643569256 QNVLIEWLPOXPHU-UHFFFAOYSA-N 498.671 6.599 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531269936 QYBRXSRPFXECKR-XHCMJAMOSA-N 472.770 5.220 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2218093 ZIDPYMPOQCVWTM-UHFFFAOYSA-N 487.625 5.204 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(F)c2)NC(=S)N1c1ccc(F)c(Cl)c1 2664132 MQXYPSFSJKUWPU-QFIPXVFZSA-N 454.929 6.211 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)nc1C 2703860 KROQPCOEYITBIN-IBGZPJMESA-N 492.940 5.304 30 40 JKEB O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1/N=C/c1ccc(Cl)cc1Cl 3027545 XFTKWQVVMKDKOP-BRJLIKDPSA-N 473.157 6.015 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1O 3113941 IWIIVMGIINVDKB-PGGKNCGUSA-N 490.672 6.414 30 40 JKEB CCCN(CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 8430782 PINMQSYWYPCTPM-RBNVVWFDSA-N 483.450 5.783 30 40 JKEB CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 8837799 MQSPDDYNHQKAQD-XAYXJRQQSA-N 477.977 5.669 30 40 JKEB CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 8845272 FQNLSLANGDEOOU-NRFANRHFSA-N 476.554 5.144 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 8951473 XXKFFHKYPLIIFR-VYPBGABDSA-N 487.409 5.828 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2cc(OC)ccc21 8992287 ODTIRSWTNBQFDC-KBKYJPHKSA-N 494.374 7.172 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8996845 QGJZWXXPAHBVIR-JOCHJYFZSA-N 474.538 5.633 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)Nc1ccc(Cl)cc1)c1ccccc1N2 9264398 YIPRRACUTCQBHR-SOKVYYICSA-N 499.954 7.132 30 40 JKEB c1ccc(CSc2ns/c(=N\C(=N\c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1 9404385 CUUCYGUFQMFIMN-VIULMGQOSA-N 478.646 6.905 30 40 JKEB Cc1c(Cc2ccc(Cl)cc2)c(NCCN2CCCCCC2)n2c(nc3ccccc32)c1C#N 9461165 UDRJSGWLWUHWGX-UHFFFAOYSA-N 472.036 6.200 30 40 JKEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccc(Cl)cc1Cl 12275764 LYQNRXSQPWBLES-ULJHMMPZSA-N 475.317 5.216 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(-c2ccccc2)cc1 12568208 GJULOPADVUWXCW-UHFFFAOYSA-N 464.546 6.172 30 40 JKEB 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 12868081 QGWDYPREORDRIT-PDTYFRPESA-N 468.678 6.621 30 40 JKEB biogenic C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl 13095452 XECUUIFDMOUZKM-UHFFFAOYSA-N 486.380 5.499 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1Cl 14134239 KVUKPJQEOUQAGZ-UHFFFAOYSA-N 471.026 5.859 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(/C=N/c4cccc(O)c4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 15133770 OZMCLVGDXHGLSR-SVTQWHLGSA-N 470.528 5.346 30 40 JKEB Cc1c(Cl)cccc1N/N=C1\C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 16249985 YFXGWCLMXRLOOQ-FAJYDZGRSA-N 471.973 5.991 30 40 JKEB C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2[C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)C1 17150059 VDIIHEHVGUOXGD-QTEAWJPNSA-N 495.623 7.294 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc(Cl)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 18055290 ASJSGZANAFGZDV-UHFFFAOYSA-N 479.947 5.200 30 40 JKEB CCN(CC)[P+](Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl)(N(CC)CC)N(CC)CC 19204705 ALKSXZROGBOLQU-UHFFFAOYSA-O 494.251 7.088 30 40 JKEB COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19535832 CBTKHNLMBZYBIA-HSZRJFAPSA-N 481.976 5.402 30 40 JKEB O=C1C=Cc2ccccc2C1(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1 32107127 YEXRTDWUZXTOSK-UHFFFAOYSA-N 482.215 6.531 30 40 JKEB Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c(C)c([N+](=O)[O-])c1 33909120 IWYAJSKRZHKBAE-DADJGAKYSA-N 495.560 7.280 30 40 JKEB O=S(=O)(Oc1ccccc1/C=N/c1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1 59483032 BGRBSZRVJIOPFC-ZVHZXABRSA-N 454.960 5.982 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC 101014884 PYSAHORURMIPDL-SJPXOZHESA-N 451.610 5.109 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccc(C)o3)cc2)c1 102888229 IXROISCGEAKUOO-UUALVTFQSA-N 494.547 5.492 30 40 JKEB COc1ccc(/N=c2/scc(-c3ccc(Cl)cc3)n2/N=C/c2ccc(OC(F)F)cc2)cc1 102960076 FPGVSMNTOTXHMU-IWEJCQHHSA-N 485.943 6.595 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 107606888 SZMZEBYZGUWEAN-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 118917021 CCKNOAYOJLVIGT-FSNXIQTNSA-N 474.588 6.263 30 40 JKEB CC(=O)O/C(=C1\C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]12)C(F)F 118927464 XBGMNRYEKCQXGG-SNHDNQRYSA-N 450.522 5.142 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OS(=O)(=O)c3ccc(C)cc3)S2)cc1 408526911 ACPYQROHWQDORF-HMAPJEAMSA-N 499.013 5.616 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Br)ccc1OCc1ccccc1 408533141 XEBDMWSUXYMRDB-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])c(Cl)c4)c3C)S2)cc1 408765930 RTYUEQZFPVMDPM-UUYOSTAYSA-N 480.977 6.110 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S1 408771443 GKZPIIYXTUQSGJ-NHDPSOOVSA-N 466.950 5.856 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3c(-c4ccccc4)[nH]c4c(OC)cccc34)S2)cc1 408841150 JGTJNKXNVPKSSN-PXLXIMEGSA-N 455.539 5.744 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 408876189 JUMVCZJHRJFEKF-YVLHZVERSA-N 454.762 6.448 30 40 JKEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OC 408919911 FCVCQJUPLGFWEP-UHFFFAOYSA-N 498.417 5.293 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Br)cc(OCC)c2O)S/C1=N/c1ccccc1 408928639 CSJJGLQYDQDXMV-ZOVWXIRQSA-N 491.407 5.194 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408941809 PSCAPVDNZGYSTQ-SZYPEGFDSA-N 487.043 8.105 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408942621 ZTQNEJYYLNYVOR-BBHADXTRSA-N 452.598 7.451 30 40 JKEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc2ncccc2c1 408950970 HBUVFJJGSUZFLW-PRZRADHTSA-N 493.180 5.587 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(N4CCCCC4)cc3)N(C)C2=O)c1OC(C)C 409018584 HTYHIAMFSMEDMG-XMIRZNSJSA-N 465.619 5.707 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C(=O)O)cc1 409053016 GFUNEJAXLCVMKH-NAKRTNOJSA-N 491.525 5.794 30 40 JKEB O=C(O)c1cccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1 409095884 DVLAQWCBAJTKSO-RPPGKUMJSA-N 459.380 5.337 30 40 JKEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OCC)c1OCc1cccc2ccccc12 409111245 BPEPYZVFFLTFTB-UHFFFAOYSA-N 453.582 7.167 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1ccc(C)cc1 409209400 GRCAHGPPSMCQOY-JVWAILMASA-N 452.392 7.048 30 40 JKEB CCc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 409214243 WIATUFFDCMOQCB-KKMKTNMSSA-N 453.196 8.192 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Cl)c1OCC(=O)OC 409231163 IATADRGAJYAKGG-SMDKXQNSSA-N 492.956 5.054 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409313421 BXNIOTHTLQLRBP-UHFFFAOYSA-N 468.395 5.876 30 40 JKEB COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409326742 NLWNNWKSRMIVCW-UHFFFAOYSA-N 485.338 5.006 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC 409341423 BOYBMQZXVDMCHV-LICLKQGHSA-N 494.819 5.529 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)c2C)cc1 409369728 FMCZQWVVSWHTFK-OKCVXOCRSA-N 479.492 6.616 30 40 JKEB C=CCOc1cccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)c1 409371531 KXJBPVTVMGAKRC-LICLKQGHSA-N 480.398 5.496 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(OC)c1OC 678621 VTNYSRDXSOOTAY-RKOGDMNLSA-N 490.987 6.345 30 40 JKEB biogenic,in-vitro Cc1c(/C=N/c2ncc(Br)cc2Br)c(O)n2c(nc3ccccc32)c1C#N 973687 GKTHWHWQAPXUSL-PGGKNCGUSA-N 485.139 5.044 30 40 JKEB N#Cc1sc2c(c1OC(=O)c1cccs1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 1644250 QOVAEVHNKFJWQC-UHFFFAOYSA-N 487.587 5.725 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(Cl)cc23)sc2c1CCCC2 2074106 FHMMWRIYEPIGEJ-UHFFFAOYSA-N 491.041 6.493 30 40 JKEB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)c(C#N)c1C 2086356 JTORAZRTASQJSU-UHFFFAOYSA-N 469.566 6.135 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 2151410 JXAYBLWXLRIJNB-SANMLTNESA-N 464.565 5.668 30 40 JKEB O=C(c1ccccc1)c1cc(Br)ccc1/N=C/c1ccc(C#Cc2ccccc2)cc1 2303252 RBPADDVQCXOYHW-TWKHWXDSSA-N 464.362 6.831 30 40 JKEB C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)CC[C@H](C(C)(C)C)C3 2357242 AUCQKZWWKSCEFH-HNNXBMFYSA-N 498.747 6.377 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)c1 2378802 OUQREUXEAKPAGS-WCMJOSRZSA-N 476.584 6.041 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(Nc1nc2ccccc2s1)C(F)(F)F 2418527 OSMFHVVDYDTGKM-QHCPKHFHSA-N 486.519 5.090 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccc(Cl)c1 2452849 FCIGDTFTGVNSKK-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C 2501999 ZSVATJXGSDARGN-RUZDIDTESA-N 456.542 5.266 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1cccc(C)c1 2636921 QROLWRPPSONMGM-RUZDIDTESA-N 468.626 6.528 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1OC(=O)c1ccccc1 3664256 HBLGETGERIVNPQ-SSEXGKCCSA-N 473.572 7.369 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#Cc2ccccc2)cc1 8425005 VTQZWKMOLSNBDZ-UHFFFAOYSA-N 450.578 6.487 30 40 JKEB Cc1cc(C)n(-c2nc(N/N=C/c3ccc(Cl)cc3)nc(Nc3ccc(Br)cc3)n2)n1 8456361 CHERWWXYDNBGTQ-WYMPLXKRSA-N 497.788 5.280 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1 8914063 UNJGSMILMNEHHS-JOCHJYFZSA-N 492.959 6.434 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Cl)cc2)nc2ccccc12)c1ccc(Br)cc1 9034288 KSUPVWJPLZOPDW-MZJWZYIUSA-N 451.755 6.549 30 40 JKEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)(C)C)cc2)C3=O)cc1 9052109 ADMVGELQWJICGE-IWIPYMOSSA-N 464.539 5.377 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 9124599 CLEIIPPKLLOSQO-AREMUKBSSA-N 496.519 5.354 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3nc4ccccc4n32)cc1OC 9243200 WAKUULLBTHOPRG-PUAOIOHZSA-N 457.555 5.531 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1-c1ccco1)CC/C2=C\c1ccco1 9319551 QKFMIRLRJZNFLO-DTQAZKPQSA-N 471.513 6.163 30 40 JKEB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 12416299 MQOVEVROVZKYJE-WXTAPIANSA-N 486.593 5.463 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C(C)C)cc1 13711700 VVILKOZNZXMZAF-RUZDIDTESA-N 499.051 5.782 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 13879721 VXMIQIOQLDADBD-UHFFFAOYSA-N 472.998 5.053 30 40 JKEB O=C1Nc2ccccc2/C1=N/c1ccc(Oc2ccc(/N=C3/C(=O)Nc4ccccc43)cc2)cc1 15773556 HAINGJTZJQUPFN-UHFFFAOYSA-N 458.477 5.625 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)C)cc1 20134447 AEXBIXAVTNXNKR-VWLOTQADSA-N 464.606 5.129 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 24116124 OBZJBHAODNAYTP-SANMLTNESA-N 490.644 5.387 30 40 JKEB COCc1cc(C)nc(N/N=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)c1C#N 27519360 HVGINVHTOAGMSM-UVHMKAGCSA-N 450.926 5.095 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C1=O)cn2C 28182466 KIRKWPNELKVJQV-MRUKODCESA-N 480.347 6.689 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3ccccc3S2(=O)=O)c(C)c1 32984279 KAXMUECUYLFSJP-UHFFFAOYSA-N 458.366 6.260 30 40 JKEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(C(C)C)cc2)=N1 57401804 POXDURRZGIFOQJ-UHFFFAOYSA-N 456.999 5.385 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccco4)c3C)sc3c2CCCC3)cc1 59250301 CYRVVCYUMTTWKN-LQKURTRISA-N 457.599 6.939 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(Cl)cc2)cc1 100340513 OSIYDTQDKJWRJE-MRJHHRETSA-N 487.861 5.994 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102880803 ZBUJNNMUPNNJGB-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 102882731 GTVWVEHALWCIHG-ZHHPLPSFSA-N 486.549 5.330 30 40 JKEB CC(=O)OC[C@@H](C)CC/C(=N/O)[C@@H](C)[C@@H]1/C(=N\O)C[C@H]2C=C3C[C@@H](OC(C)=O)CC[C@@]3(C)C[C@@]21C 104068409 VNPROEGGWYTDKO-ZYRVBCDKSA-N 490.641 5.357 30 40 JKEB C[N+](C)(C)c1ccc(/C=C2\c3ccccc3-c3ccc(/N=C\c4ccc([N+](=O)[O-])cc4)cc32)cc1 104335631 QVJDKNOFDJJJOE-AKIPYVMOSA-N 460.557 7.111 30 40 JKEB COC1(OC)[C@]2(Cl)C[C@@H](CC#CC(C)(C)Br)[C@]1(Cl)C(Cl)=C2Cl 104832930 GCKPGMDLCQIZGI-IIMNLJJBSA-N 451.015 5.220 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3cccc(/N=C/c4cccnc4Cl)c3)c2C#N)C1 215721911 OIGMJCCITQZEQV-JBCPZZPVSA-N 481.046 6.274 30 40 JKEB C=CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1 226336303 UQQHFFKXCKDGPB-RMKNXTFCSA-N 484.717 5.275 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3Cl)c(Cl)c2)SC1=S 408573779 KLXXEKDMRSSLDC-WQRHYEAKSA-N 479.410 5.398 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(CC)cc1 408659505 JWRSEZQYQCKLTE-UHFFFAOYSA-N 480.649 6.904 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12 408760214 UPLBJFDHWSNRKY-MWKZZOCJSA-N 455.513 5.103 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1Cl 408775315 PERQLXQGCNKYFC-ASZNLBCTSA-N 491.056 6.810 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1 408915706 ZMUMASKSKRNQRY-UVUXTFCJSA-N 454.595 6.407 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OC 408940629 OIEUXSWJOKIIJI-XOQBKMFYSA-N 450.582 7.146 30 40 JKEB CSc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 408984288 IPPZAABJAAJGJC-SUOUMBACSA-N 460.559 5.084 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccccc3C)c2C)C1=O 408999232 UCCQQXVIBWOLLC-KQWNVCNZSA-N 458.583 5.946 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1OCCC 409068167 FXUNRKXZQXTBEK-DEDYPNTBSA-N 482.964 5.231 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 409082134 RRLOGOJYHVFRAI-LQKURTRISA-N 492.601 5.799 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4Cl)cc3)c2C)C1=O 409135656 QCCQYZRJQBLXCL-BUVRLJJBSA-N 461.949 5.405 30 40 JKEB C/N=C1\S/C(=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)C(=O)N1C 409188478 ZPNURDALPZOHGU-UYMBLXCVSA-N 496.224 5.323 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409213119 SMGZJLBSMDMZJV-DHRITJCHSA-N 464.370 6.137 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 409215806 FMLRXWMTSHPVGT-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1 409277482 ANXHXDWUDARFGW-UHFFFAOYSA-N 481.474 6.485 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(Cl)cc1Cl 409298463 WZJYKFNBWBWMQK-UHFFFAOYSA-N 468.727 6.652 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(O)cc2)c1C 1531282435 ZJECNEXKGARRPB-VULFUBBASA-N 479.378 5.107 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2F)c1C 1531303398 SFURKVHYQPZLFB-RWPZCVJISA-N 495.396 5.930 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2C)[C@H](C)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O 2037874733 ANAMYPRJIREXCD-BVXVRMPYSA-N 498.663 7.610 30 40 JKEB ClC1=C(/C=N/N2CCN(/N=C/C3=C(Cl)c4ccccc4CC3)CC2)CCc2ccccc21 1700772 NLLWJUYFKKEIHI-YAGSLNJISA-N 465.428 5.768 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 2050699 LWYYEVOLXWSRLO-UNOMPAQXSA-N 454.309 5.926 30 40 JKEB O=C1Nc2ccc(F)cc2/C1=C1/S/C(=N\c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O 2103995 YBRDRNPKKPVUOZ-MMCFRCKXSA-N 451.429 5.235 30 40 JKEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccc(F)cc1 2623091 KBJMGRIMMZCPHA-UHFFFAOYSA-N 492.963 5.217 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1cccc(I)c1 4044583 VSYDLCACSZZEAA-JOCHJYFZSA-N 479.361 6.645 30 40 JKEB C#CCn1c(S(=O)(=O)Cc2c(Cl)cccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 6181442 VDKNNCIDRMYTQW-UHFFFAOYSA-N 481.404 6.131 30 40 JKEB O=C1NC(c2ccc(/N=C/c3ccccc3)cc2)(c2ccc(/N=C/c3ccccc3)cc2)c2ccccc21 8386468 KRYBBRVCBMGXNF-VJTPSNAYSA-N 491.594 7.223 30 40 JKEB N#Cc1c(-c2ccccc2)cc(C(F)(F)F)nc1SCC(=O)c1ccc2c(c1)Cc1ccccc1-2 8455875 UVYDKHOJDWYAFF-UHFFFAOYSA-N 486.518 7.185 30 40 JKEB O=C(Nc1ccc(Cl)cc1)ONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 8781606 ZUDWGIHRANKPKV-UHFFFAOYSA-N 486.752 5.116 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)ccc1OCc1ccc(Cl)cc1 8820869 WDUGWPKEMXNAQG-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)C1CCCCC1)c1ccccc1N2 9264365 CEWCHTYZVFNZSG-XHCCPWGMSA-N 456.542 6.354 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(F)cc1 9311666 ZYHWECKWWKGCQY-WYMPLXKRSA-N 474.286 5.530 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 9329011 XHGMSEGKEXELGS-CZNAVJSXSA-N 492.660 5.535 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9464842 RQEXLGPJJNYXEQ-DEOSSOPVSA-N 498.560 5.467 30 40 JKEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1 9582395 YSQNRBIGMUMXEE-UHFFFAOYSA-N 490.397 5.557 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cccc(OC)c3OC)sc3c2CCCCC3)cc1 9907638 JVBXWFZFWMHVMI-JVWAILMASA-N 464.587 6.046 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)sc2c1CCCC2 10489942 OMWOQCUGSIVTNH-UHFFFAOYSA-N 471.607 6.551 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccc(Cl)cc1 12537743 LUGZOYZEPTWJNV-UHFFFAOYSA-N 464.334 5.077 30 40 JKEB C/C(=N\Nc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1)c1ccc(Cl)cc1Cl 13402383 JKKQOPDMXWMIFO-KIBLKLHPSA-N 464.761 6.713 30 40 JKEB CCC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2ccc2ccccc32)cc1OC 14983613 QLBJMGZGJHPLNI-SANMLTNESA-N 455.554 6.364 30 40 JKEB N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)Cc2cccc3ccccc23)CC1 15840300 KWAOIWCJTKEUFP-OUKQBFOZSA-N 482.971 5.415 30 40 JKEB COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(Br)cc2)cc1 15979791 MJIKNLLZFGCURY-NTCAYCPXSA-N 451.316 5.711 30 40 JKEB CCn1c(/N=C/c2ccc3ccccc3c2O)nc2cc(Br)c(Br)cc21 16162790 SBHIKISGRSCZEW-FOKLQQMPSA-N 473.168 6.191 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2F)cc1Cl 16733408 MTRBPAXGXCXBKS-JOCHJYFZSA-N 475.944 5.271 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 16741615 MTIZIQGOPPLCMG-CFRFINDLSA-N 475.585 5.065 30 40 JKEB C=CCn1c(CSc2ccc(C)cc2)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S 16769574 IRUINFUFVOZHNQ-UHFFFAOYSA-N 459.040 5.801 30 40 JKEB CC(C)(C)c1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(C(C)(C)C)c1O 17041164 YAVNOHQURNKDQF-UHFFFAOYSA-N 453.586 6.246 30 40 JKEB CCOC(=O)[C@@](C#N)(CC(=O)OC)C(c1cccc2ccccc12)c1cccc2ccccc12 17351886 PVHXXLYKLPCPSS-GDLZYMKVSA-N 451.522 5.761 30 40 JKEB CSc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 20293460 FYBONLHPNXWSLB-MHPIHPPYSA-N 495.666 5.554 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCC(=O)OC(C)(C)C)c3C)C2=O)c2cc(OC)ccc21 28182597 RDLIMSSFMLBJTB-FMCGGJTJSA-N 463.530 5.315 30 40 JKEB C[C@@H]1CN(Cc2csc(/N=C(\O)C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)n2)C[C@@H](C)O1 30570901 RNLREESFRKAKSF-KHCICDEESA-N 475.618 5.348 30 40 JKEB C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C1 33324465 ZJKSDNPQSWCRDW-HUUCEWRRSA-N 456.340 5.630 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1cccnc1 33735217 WSOFMGLCESXNFJ-WAMJVRJTSA-N 462.663 6.427 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)[C@@H]2c2ccc(Cl)cc2)no1 96193765 SFNKDUDYEHSRFG-FQEVSTJZSA-N 491.956 5.851 30 40 JKEB CCCCCCCCCCCCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)SC1=S 97946577 FIRIYJYQELXECR-QUOHCSHWSA-N 457.705 7.516 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)[C@H]([C@H](c4ccc(Cl)cc4)C(C#N)C#N)C3=O)n2)cc1 100006148 NFAJWLHQVZRVDI-FGZHOGPDSA-N 475.961 5.258 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 100229607 XOEFHDXZUDPHKM-DYKYLTKMSA-N 492.575 5.205 30 40 JKEB CC[C@@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@@H]5CC[C@H](C5=C(C)C)[C@H]4C3=O)c2C#N)cc1 101507061 IEKPREJNOKFOGB-NXXCOLKYSA-N 458.627 6.591 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1 102735136 DKJWEOUGMBVONB-MWCANZRFSA-N 457.526 5.348 30 40 JKEB CCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530404 AEYWRUOLWSDNSX-VOTSOKGWSA-N 466.228 7.497 30 40 JKEB CO/N=C(/C)[C@H]1[C@H]([C@@H](C)[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913385 HMHVRHXNTPHLFZ-AQCGYLOTSA-N 460.615 5.411 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260565747 JTHCOAVSFVINFJ-PBQLHHSQSA-N 454.039 6.686 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1 408682250 KPWFSOSRIUJNEJ-UHFFFAOYSA-N 452.595 6.585 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)ccc1OCc1ccccc1 408748572 FJCGXUSWQIKECG-YDZHTSKRSA-N 499.419 6.863 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cccc3ccccc23)NC1=O 408806926 CGNTUZCHCPVPDQ-STZFKDTASA-N 465.372 6.059 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3cccc(Cl)c3)S2)cc1Cl 408813251 OXTMZGPSPIBTEB-UUYOSTAYSA-N 469.393 6.772 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 408847265 UPEXTZKENQMLFV-AREMUKBSSA-N 481.548 5.406 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)cc(Br)c1O 408905654 BWYFZAOWLZRIQB-RVFNTIOESA-N 475.408 5.794 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 408914207 TWMCRIFRDSLEID-RPHBMQCLSA-N 475.570 6.874 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)ccc2OCc2ccccc2Cl)c([N+](=O)[O-])c1 408945946 XTBZARDEBWHIFL-KSEXSDGBSA-N 461.261 5.835 30 40 JKEB Fc1ccc(COc2c(Cl)cc(Cl)cc2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409047789 UVVKWWAMTZSLOF-WBSLIQCRSA-N 481.170 6.425 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O 409071623 KQYNQCPEXIUHNO-WOJGMQOQSA-N 495.313 5.232 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(Cl)cc3Cl)c2C(=O)NCc2ccco2)C1 409078665 JELSXHKBTBQMBB-FHLULROKSA-N 489.468 7.480 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)nc1 409107649 SGNNITFINSPCGN-VYVUJPJFSA-N 463.290 6.856 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O 409129592 UPFIXDMUVXZBKA-JCMHNJIXSA-N 450.947 5.433 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCc1ccc(C)cc1 409218318 HXZBKWFNQVEJCJ-JFLMPSFJSA-N 499.392 6.945 30 40 JKEB CC[C@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409292913 GBRLLRAPBPDQKF-QFIPXVFZSA-N 496.655 6.911 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)cc1 409319585 IVIIIYZDHIEPPX-INIZCTEOSA-N 455.400 5.401 30 40 JKEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc2ccccc12 409358777 LWGCTBIZVRRGSS-UHFFFAOYSA-N 491.547 5.454 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)oc(-c2ccco2)c1-c1ccco1 409380962 KMVMBBYJLPQVTO-XODNFHPESA-N 463.276 7.989 30 40 JKEB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1OC 675302 VRWHFOUMTHNDGM-UHFFFAOYSA-N 469.566 5.983 30 40 JKEB COc1ccccc1OCCOc1c(OC)cc(/C=N/Nc2nc3ccccc3s2)cc1OC 1859456 XLOUMNGBTZDSEZ-WGOQTCKBSA-N 479.558 5.226 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2sc(CC)cc2c1=O 2635618 ABNBVVPRMZCVPP-UHFFFAOYSA-N 461.612 5.604 30 40 JKEB CCOc1cc(/N=N/c2cccc(C(F)(F)F)c2)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1O 6089704 CXBGUBGGULYNTI-PYLJCRHBSA-N 498.505 6.812 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 6196048 QXKYIXVIMGBPGK-HFJWLAOPSA-N 493.625 5.700 30 40 JKEB O=C1C(=O)N(c2ccccc2)[C@](C(=O)Nc2ccccc2)(c2ccccc2)/C1=C(\Cl)c1ccccc1 8384183 GAVBMQVZCXEUAC-PHGAFIECSA-N 492.962 5.787 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc3ccccc3c2)C1=O 9233546 REIGHZYFBQTCDF-HYARGMPZSA-N 480.383 6.404 30 40 JKEB CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(-c5ccccc5)cc4)c3c2C1 9360826 QHRLOIUYIJSRIE-VTGLWPOZSA-N 468.670 7.736 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(Cl)c1 9479535 ZKFIBGJIZYOOPK-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC 9731832 MWSPJGAPHSSKDW-JOCHJYFZSA-N 464.953 5.274 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N(Cc2ccccc2)c2ccccc2)cc1OC 12312131 DRYDWVWYYYPIFS-RUMWWMSVSA-N 488.591 6.597 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(OCc2ccccc2)cc1 12346875 WOWKMVNIAUZKNE-AREMUKBSSA-N 491.591 5.945 30 40 JKEB CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccccc1C(F)(F)F 12621859 HMVOUWCBRIDMPJ-GCHYDXMJSA-N 454.315 5.801 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567218 XRTMECWNIUCASO-CJAUYULYSA-N 457.505 5.122 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567814 MVBGGWYTQLSHQM-GOSISDBHSA-N 469.965 5.530 30 40 JKEB O=C1/C(=N/Nc2cccc(Cl)c2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 13573854 GMXIVUNZXLFNGR-XAYXJRQQSA-N 457.946 5.683 30 40 JKEB COc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC 13590318 RLYHEBIPCLWGLE-WJVNUPORSA-N 485.580 5.273 30 40 JKEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 15163193 XNIUFLDFVMJTHV-HXUWFJFHSA-N 470.491 5.296 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)c2cc(OC)ccc21 20648381 SGRIDURZBZHTAS-MZJWZYIUSA-N 468.553 5.624 30 40 JKEB CCc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 21722635 JMVZFYUDLAFDSH-MUUNZHRXSA-N 469.585 6.097 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc3ccccc13)n1nc(C(F)(F)F)nc1N2 22529372 PGNGSBGQJJYYRP-SPLOXXLWSA-N 450.420 5.459 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2cccc(C)c2)cc1 22536077 ZFYBVNLQOQNTJE-IIBYNOLFSA-N 454.452 5.030 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S1 59224251 JFXHDYDOLGSFCD-MFOYZWKCSA-N 450.789 5.369 30 40 JKEB CCn1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2cc(C(F)(F)F)ccc21 59929207 SNHQUCLMPAVPKZ-UHFFFAOYSA-N 496.329 6.330 30 40 JKEB CCCCCCCCOc1cc(Br)c(OCCCCCCCC)cc1Br 68569065 MJMCDNUIQSZJKE-UHFFFAOYSA-N 492.336 8.690 30 40 JKEB O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 101069804 KZBIZKZWGMAARX-YDJIHCHBSA-N 486.724 5.868 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 102496788 RLFHPEPSASVJRT-AYWGPLOBSA-N 463.917 5.200 30 40 JKEB O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102590304 WJBGPVGJCZHPLQ-NHFXJNLRSA-N 468.734 5.729 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102771009 ZQYWRMVSXFPHDS-IIHDFJPDSA-N 496.588 5.863 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 102879838 ANHYTPWEHXYVCC-MOBKVPTQSA-N 458.514 5.679 30 40 JKEB CCCCCCCC/C=C/CCCCCCCC(=O)NCCCOCCOCCOCC 104129151 DAJLTUFSQNRHJH-VAWYXSNFSA-N 455.724 6.600 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3Cl)N(C)C(C)(C)C[C@H]4C)S2)cc1 260568222 NXYMQWWJYDJNFS-SRMCNWIXSA-N 470.038 6.352 30 40 JKEB CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1Br 408532775 OVQRHGJWASNUDR-YBEGLDIGSA-N 496.224 5.810 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1OCC 408596234 QLQCXUARSINECW-UHFFFAOYSA-N 474.586 5.326 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2ccc3c(c2)C(=O)Nc2ccccc2O3)o1 408721337 PGNUGZZPNDGXJF-VULFUBBASA-N 455.426 5.972 30 40 JKEB CCOc1cc([C@@H]2N=C(SC)N(c3ccccc3)C(C)=C2C(C)=O)ccc1OCc1ccccc1 408731782 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LVXBIOXKDXDBNJ-MXAYSNPKSA-N 472.013 6.851 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O 409000677 ZMFATJVAYCKIBS-MOSHPQCFSA-N 496.928 6.052 30 40 JKEB Cc1ccccc1NC(=O)c1c(/N=C/c2c(C)n(C)c3ccccc23)sc2c1CCCCCC2 409015914 PKLBZNNGSJBRTQ-UXHLAJHPSA-N 469.654 7.519 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)s3)S2)c1 409023883 MCRDGYQFOPKZHN-UNOMPAQXSA-N 457.045 7.061 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1 409034025 MZBIAPYYRXEULY-FLUNURKVSA-N 463.180 6.286 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409036748 MADJTKFDVHCUCI-PZOKPFNQSA-N 463.180 6.286 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)S1 409079245 IZZHSQLPJCKYGC-UYRXBGFRSA-N 472.994 5.095 30 40 JKEB C=CCOc1c(I)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OC 409115602 SHGCBDQBLSKCAU-ATVHPVEESA-N 475.326 5.162 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])ccc3Sc3ccccc3)c2C#N)C1 409119546 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473.613 5.961 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)s2)cc(OC)c1OC 8430574 RIIMHZMWODZTGR-AKJBCIBTSA-N 476.598 6.062 30 40 JKEB COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)S1 8820839 OSDQHSDASBMDNP-UCQKPKSFSA-N 480.973 5.828 30 40 JKEB C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OCC 8952034 PIJPKLLVVDAEEF-JWGURIENSA-N 455.601 5.103 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1OC 9304790 RGIUXJOSDIRJTO-MSXFZWOLSA-N 495.325 5.344 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1OC 9549233 WPAGWERFGYBWCW-IBGZPJMESA-N 470.598 5.926 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)n(Cc2ccco2)c1C 9585493 LHXCSCITVBJYLI-UHFFFAOYSA-N 485.491 5.311 30 40 JKEB COc1cccc(-c2nc(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)cs2)c1OC 9868507 BRTTVHZKGOOOIB-ZDUSSCGKSA-N 453.589 5.066 30 40 JKEB CC(C)=CCOc1ccc(/C=C\C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1 11616657 GFWRVVCDTLRWPK-GHXNOFRVSA-N 450.531 5.736 30 40 JKEB world C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 12194020 BVWZBFILBHXZRP-AZGAKELHSA-N 465.380 7.109 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 12370980 UIHUYSHATKFDKD-UHFFFAOYSA-N 476.045 6.524 30 40 JKEB CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc1 12562533 BIEDKFCJADKAJP-AREMUKBSSA-N 455.602 6.560 30 40 JKEB CC(C)O/N=C/C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 12856396 ZZVRMIOJQWPUQU-PGGKNCGUSA-N 477.175 5.904 30 40 JKEB COCc1c(C(=O)Oc2ccccc2/C=C/C(=O)c2cc3ccccc3o2)sc2cccc(F)c12 13095161 UYORKTFCOCERCG-BUHFOSPRSA-N 486.520 7.048 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc(OC)c(OCc3ccccc3)c1)C1=C(CCCC1=O)N2 18197184 SVWNQPLCZFYTFR-MUUNZHRXSA-N 471.553 5.856 30 40 JKEB CC1(C)Cc2c(C#N)c(SC(c3ccccc3)c3ccccc3)nc(N3CCOCC3)c2CO1 19118230 QRANRPIBCLMDFI-UHFFFAOYSA-N 471.626 5.523 30 40 JKEB CCc1cccc2c(C(=O)[C@@H](OC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)c3ccccc3)c[nH]c12 32739669 TXHIKTWKNJIRHX-NDEPHWFRSA-N 481.552 5.007 30 40 JKEB CCOc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 32984395 JCUXHDZDBIKVHV-UHFFFAOYSA-N 457.910 5.528 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(Br)cc1 59105014 XBVNXLAZRXONRZ-USFSGSQCSA-N 495.826 5.612 30 40 JKEB Cc1cc(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)ccc1Br 59249582 JKQJGZJYNHJKIM-BHGWPJFGSA-N 455.308 5.312 30 40 JKEB CCCCCCCOC(=O)CCCCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 98045416 MWCXDQGOTDUJMF-HCXPYDJZSA-N 487.640 5.953 30 40 JKEB N#CC(C#N)[C@H](c1ccccc1)[C@H]1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 100006251 GKTZEURUUFGISS-LOSJGSFVSA-N 473.561 5.624 30 40 JKEB O=C1C2=C(C(=O)c3ccccc31)[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)c1sc(=O)[nH]c1S2 101025191 PSRZGLYNKMYULP-QGZVFWFLSA-N 488.502 5.176 30 40 JKEB CCCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCCC)cc3)ncn2)cc1 103012869 XTVZTSDOTZCDSW-UHFFFAOYSA-N 488.716 9.289 30 40 JKEB O=C(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F 114212321 NLOQMYIDYUJRNZ-UHFFFAOYSA-N 454.154 5.586 30 40 JKEB C=CCOc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)cn1 225937345 WFOBRRVVDSDKPB-UHFFFAOYSA-N 468.984 6.467 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)n1C 408561036 WDVIUDKBJCNJBV-UHFFFAOYSA-N 461.632 5.630 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408766137 PFFSJZUDVKJWPC-QQXSKIMKSA-N 486.040 7.105 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S1 408875112 DCRUYBJVOZAVQK-ROTLSHHCSA-N 498.995 6.115 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1cccc(F)c1 408913939 WCWVUTXGSOMMSY-UHFFFAOYSA-N 481.317 6.029 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)cc(Br)c1O 408914696 VUDWTUSGTINEGD-HPJGCCTDSA-N 461.381 5.350 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)cc1 408931215 INXVQHPCOISXMP-WPWMEQJKSA-N 465.391 5.924 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc4ccccc4c3)N(C)C2=O)cc1Cl 409012904 LNLBBCDWFKDJLO-PJXAXWQYSA-N 450.991 6.904 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 409175402 YQGVXEUQLVUMNR-DHRITJCHSA-N 483.980 6.451 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1Cl 409212491 MRYXQEYNVWRRSV-YPXUMCKCSA-N 473.614 8.592 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)S/C1=N/c1ccc(F)cc1 409233600 TULYRUVNKQBEPS-NHZVUIOOSA-N 470.909 6.061 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Cl)c1O 409298023 MDJQMTXSPNZAQU-UHFFFAOYSA-N 490.785 5.457 30 40 JKEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)CC 409298740 XKZITOZVBAOYDF-OAHLLOKOSA-N 472.383 5.180 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2)c1C 409317284 OQAQMRBMYXJMIZ-UHFFFAOYSA-N 463.379 5.401 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O 409322476 XOPJMIHKSNEGRW-NSHDSACASA-N 479.172 5.023 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 409340497 YDUVSERLGVHVMC-MYYYXRDXSA-N 486.618 6.250 30 40 JKEB C/C(=C\CC/C(C)=C1\CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 1560406107 SVUSJQKWQRUUFA-AJTKNRMHSA-N 466.662 6.995 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](C)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037875598 VLZXDZXUUAREBD-HOKASXAUSA-N 463.401 6.900 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c(OC)c1 682677 MXZHEVNLJAZPSZ-MUUNZHRXSA-N 482.580 6.161 30 40 JKEB COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC 781235 WXPUMAVDFOCUSY-UPCLLVRISA-N 497.613 5.087 30 40 JKEB CC1=C(C(=O)OCC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 969957 JVPCUOXKHZDKPG-HXOBKFHXSA-N 466.559 5.217 30 40 JKEB CCCCCCCCc1ccc(-c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1 2058487 VTVCERREGIGHLR-UHFFFAOYSA-N 470.613 7.991 30 40 JKEB O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=N/CCc2ccccc2)cc1[N+](=O)[O-] 3085242 IDZZIBJQROWOLT-WSPOYTSVSA-N 479.330 5.638 30 40 JKEB N#CCCn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c(-c2ccc(-c3ccccc3)cc2)n1 3188542 ZGDQGVMVSAMVIQ-BWAHOGKJSA-N 475.577 5.393 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21 4089409 GMLMHZLFPXNQIF-ILRPLKKTSA-N 496.032 6.696 30 40 JKEB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 6074127 LLIGOVFGLWVTNT-UHFFFAOYSA-N 498.007 6.874 30 40 JKEB CC[C@H](Sc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N)C(=O)Nc1ccccc1C#N 8416681 BTOKMSKMCRPYEI-NDEPHWFRSA-N 488.616 6.977 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@@]12C[C@H]1CCC[C@H](C3=CCCCC3)[C@]1(O)O[C@@H]2c1ccccc1 8740186 XZZPIAIYKCQMDS-UHZSPMHUSA-N 468.637 7.186 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8818000 SJEDPLPMCVXCPT-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=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 8951829 KONAXQKGWYDUTG-ZCVNCVCDSA-N 482.749 7.776 30 40 JKEB biogenic N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 8980310 WUJZXNGPNXNIRK-QFIPXVFZSA-N 490.007 5.093 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9270905 ABJAONFWQGSMTA-AREMUKBSSA-N 494.632 5.183 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OC(=O)N(C)C 12413906 PIQGWXULEWLEKE-LSDFYIEESA-N 473.554 5.564 30 40 JKEB CC(C)=CCCC1=CC[C@H](/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)[C@H](C)C1 12660095 GYWGPHKZANOTEQ-QSOZIGLESA-N 467.411 6.193 30 40 JKEB biogenic N#Cc1ccc(/C(Cl)=C/c2ccc(/C=C(\Cl)c3ccc(C#N)cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 13403138 MGZQRVWLAREXGQ-KGIZCEIGSA-N 491.290 6.720 30 40 JKEB CCc1c(C)nc2sc(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)c(N)c2c1C 13574867 APGQSBVZMWBOPJ-VAWYXSNFSA-N 461.612 6.268 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(Cl)c1C 14126812 TVLFNRPRRUDKJY-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3o2)cc1OC 16227595 DYEZMTANTMVSCA-OPEKNORGSA-N 487.737 6.384 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 18101261 WCUPTPSULLBYOX-SANMLTNESA-N 498.608 6.608 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCc1ccccc1C#N 20763368 GLGXHHIPAWDFCB-RWPZCVJISA-N 494.389 5.431 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 26484027 ACWNTJJUZAIOLW-BWXYOZBYSA-N 498.748 7.660 30 40 JKEB biogenic C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)cc1 27549664 IXTFBNVNEVWXDR-RASFQVKSSA-N 488.613 5.538 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 35164447 MTMQJRBJUIMOHA-RUZDIDTESA-N 493.604 5.465 30 40 JKEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCN(Cc2ccc(F)cc2)CC1 39370716 LMTULNANRWECHI-UHFFFAOYSA-N 455.581 5.693 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 59105867 IEWALSPUGYEWSX-RGVLZGJSSA-N 491.346 6.742 30 40 JKEB CCOc1cc(OCC)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 59106001 NUPVLOQDCLHSNZ-VCHYOVAHSA-N 465.344 5.277 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 59194443 YLURWQMNZAXGHK-BRJLIKDPSA-N 472.353 6.277 30 40 JKEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccccc3Cl)c1)=C2 62001590 NVWRWAOPNVNTON-UHFFFAOYSA-N 476.960 5.321 30 40 JKEB biogenic N#Cc1c(-c2ccccc2)cc(-c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc34)cc2)[nH]c1=O 66088673 GIPRXANXGBSKLY-UHFFFAOYSA-N 482.465 6.891 30 40 JKEB CCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4Cl)nn3c2=O)cc1OC 100915831 HOQYADZVXLWEPD-JWGURIENSA-N 484.021 5.377 30 40 JKEB CCCCCCCCCCOC(=S)SCCSC(=S)N(CCC#N)CCC#N 100934077 UCKMLGBBOPUFNQ-UHFFFAOYSA-N 459.772 6.309 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S/C(=N\CCCC)N(CCCC)C2=O)cc1OC 101012859 ZTQMRQCXSMEIIL-UEPMEEBNSA-N 474.711 7.307 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102529410 ULPPBTJUBPEPCS-QOJBNDRUSA-N 491.550 5.509 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102540678 NYMPRWMTGMDGST-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)s1 102799022 SEIHMZDPRJYBQD-HOGKFDNTSA-N 487.512 5.404 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2ccc(OCc3ccccc3)c(Br)c2)cc1 107583367 AONFERUQDXSCGE-QFEZKATASA-N 453.336 5.326 30 40 JKEB CCCCN(CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1 112010233 KMHLNAYHHFCQPG-UHSQPCAPSA-N 498.639 5.497 30 40 JKEB C[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1c(Cl)cccc1Cl 215718862 FJRMDVLJNVLLJO-SUZBBLJPSA-N 464.805 6.912 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3c(O)ccc4ccccc34)C(=O)N2c2ccc(C)cc2)cc1 408726007 NZVQUDWMQMGRHO-DADJGAKYSA-N 450.563 6.971 30 40 JKEB Cc1ccccc1N=C1NC(=O)/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)S1 408765922 RSDKIWNSYZFSNE-BUVRLJJBSA-N 466.566 5.480 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)C(=O)N2C)cc1 408905633 BTMZLDHPDOXNCT-HUOZHCEOSA-N 459.527 5.716 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccc(C)cc1 408909904 FLUDKCXJRQATHS-CACIESLVSA-N 497.620 6.468 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(CC)C2=O)c1C 408968586 XPTXTYNYMPKDAW-GGNNGZDKSA-N 472.658 6.346 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(Cl)c2)SC1=Nc1ccccc1 409019699 KFKRJBFPWLYVML-VIBWIADVSA-N 459.011 6.158 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(OCC(F)(F)F)cc1 409044750 HOUCAHWDJBADMI-IZZDOVSWSA-N 450.285 5.129 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409044899 DEOIIFZFCVZBRS-FYJGNVAPSA-N 488.392 5.979 30 40 JKEB CCOC(=O)c1c(/N=C\c2ccc(OC)c(Oc3nc(Cl)ncc3F)c2)sc2c1CCCC2 409062994 FBLSMVKVBRLLEL-RAWMCFOBSA-N 489.956 5.938 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3c(CC)cccc23)C1=O 409123958 GDOMPYCBFODTJQ-MTJSOVHGSA-N 452.938 5.714 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409203783 XYTZIOWYKFHFKB-MZJWZYIUSA-N 481.390 6.151 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1 409212727 PZPFHYPBFMDNAM-JFLMPSFJSA-N 452.938 5.824 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(CCOc4ccccc4)c4ccccc34)c2C#N)C1 409214240 WSQBYJLODRVIOP-PGYFOQMFSA-N 481.665 7.555 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1Cl 409280564 BQVODAGIMVOBNW-UHFFFAOYSA-N 493.438 7.041 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(C)(C)C)c2ccccc12 409283690 SKAYLDBYILBFQK-UHFFFAOYSA-N 451.368 5.350 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)C)ccc2ccccc12 409310132 QUNMBHLAMHTNFO-UHFFFAOYSA-N 478.390 5.934 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC 409319571 ILYWKHKURRPJKL-UHFFFAOYSA-N 478.774 5.054 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409357732 KAILMAGPKXFELA-UHFFFAOYSA-N 472.614 5.852 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c2ccccc21 409382081 KYGYZSZLFJURJS-ATZGPIRCSA-N 482.499 7.297 30 40 JKEB O=C(c1ccc(C(F)(F)F)cc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575242636 BNVPMBYSVPNTEY-UHFFFAOYSA-N 460.136 6.375 30 40 JKEB CCOc1ccc(Cl)cc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531256693 VDKWRZUUQPVZIZ-ZGUVFNMESA-N 462.775 5.607 30 40 JKEB N#Cc1ccc(-c2ccccc2)nc1SCC(=O)N1c2ccccc2Sc2ccccc21 688338 IGWHLOSWDWVKNA-UHFFFAOYSA-N 451.576 6.542 30 40 JKEB CCOc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3o2)cc1 1885039 WXIAKKWFZWHWIN-BRJLIKDPSA-N 471.738 6.766 30 40 JKEB CCCCOc1ccc(/C=C/C2=CC(=O)[C@H](C(C)=O)[C@@H](c3ccc(OCCCC)cc3)C2)cc1 2259244 NJMKHCILAGUBSE-DMOLVVIESA-N 460.614 6.946 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 2801314 YNJNIHHCBSBPQD-AREMUKBSSA-N 475.585 5.441 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1C 4109154 HTYAEBCIAGAXHD-SLJQUXCSSA-N 459.596 6.188 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8440089 IYDYBDFPVWRZSW-HHHXNRCGSA-N 483.608 6.204 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 8816968 JQTMDMNTNVHZEN-QHCPKHFHSA-N 462.933 5.650 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 8837008 HNJYOQBVIHECQM-QFIPXVFZSA-N 456.523 5.396 30 40 JKEB Cc1ccn2c(/C(CSc3ccc(Cl)cc3)=N/OCc3ccc(F)cc3)c(C)nc2c1 8857189 ZIEIICDSOYJARQ-XAYXJRQQSA-N 453.970 6.457 30 40 JKEB CCCC(NNc1nc2ccccc2c2ccccc12)=C1C(=O)CC(C[C@H](C)SCC)CC1=O 9144992 YMRGYBFIBZJSRV-OYKVQYDMSA-N 475.658 6.439 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C 9240383 BJXFOFBKBNRQEP-NRFANRHFSA-N 464.562 5.979 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 9241687 LZKQWLNHTKSUFV-JOCHJYFZSA-N 458.539 6.104 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9313132 NIDZMDXXMBYRHD-DWXRJYCRSA-N 469.537 5.187 30 40 JKEB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 9713690 GPIRECNIQXGMMD-FOIQADDNSA-N 466.998 5.347 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)cc2F)c1 9862951 OHSPRXNRPJICLI-UHFFFAOYSA-N 462.905 5.252 30 40 JKEB Cc1sc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)c(C(=O)O)c1C 9934866 HWANGDOUFVTIJC-YCPBAFNGSA-N 480.468 5.844 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Br)cc2)C3=O)cc1 11869586 PTIZWJWPKAGDQG-MTJSOVHGSA-N 451.272 5.293 30 40 JKEB CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1 13568502 MVXAVWCZCIWJBG-HMILPKGGSA-N 453.542 5.461 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(OC)c(OC)c1 14083710 YGDUMOMFDQQBOB-UHFFFAOYSA-N 479.389 5.186 30 40 JKEB CCOc1cc(C#N)cc(Br)c1OCc1nnc(-c2ccc(Br)cc2)o1 14112325 USDQIFOZBNZKFZ-UHFFFAOYSA-N 479.128 5.111 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2cc(/C=C/c3ccccc3)nc3ccc(OC)cc23)cc1 16678482 UDTMGYOBNDUXBM-CPLWOVSASA-N 450.586 6.706 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 16734164 PREJAPNFMPUIEN-FYYLOGMGSA-N 469.965 5.276 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc(C(C)C)ccc2C)SC1=S 16790964 RUQYZUZTGIHPGM-HAHDFKILSA-N 459.640 6.358 30 40 JKEB CC1=C(C(=O)OC23CC4CC(CC(C4)C2)C3)[C@H](c2ccccc2F)C2=C(N1)c1ccccc1C2=O 20568865 KMNLGTNYVWDCSF-GVQYYIBISA-N 469.556 5.906 30 40 JKEB Cc1ccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1[N+](=O)[O-] 34718977 YJOJQUXNKNJSRS-JVWAILMASA-N 450.454 5.422 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(F)cc4)NC3=O)c2C)cc1 59105768 MFNQOSVZAMHQBS-HMAPJEAMSA-N 463.534 5.302 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1ccccc1Br 59105951 NUDDDXGXWUIMAU-UDWIEESQSA-N 470.367 5.887 30 40 JKEB O=[N+]([O-])c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c([N+](=O)[O-])c1 95671327 CINBCMXPOAFIGY-UHFFFAOYSA-N 498.176 5.323 30 40 JKEB CCCCn1c(/N=C/c2c(Cl)cccc2Cl)c(C#N)c(-c2ccccc2)c1-c1ccccc1 100176610 PYXOCORPIZAALS-BIZUNTBRSA-N 472.419 8.551 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1OC 101014887 QLBDZPYKCRLWMD-MURKYSCBSA-N 465.637 5.499 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc4c(c3)OCO4)c2C)ccc1I 101743344 SWIDUQFJUZBJFX-KSEXSDGBSA-N 458.299 5.486 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102881952 VPRLHVMPHKBKBD-LQQVSHDKSA-N 453.966 5.238 30 40 JKEB COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C(C)=N/c2cccc(Cl)c2)cc1 104123331 WACVSEJSZOGSTP-CVKSISIWSA-N 462.893 5.956 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl 166118997 GEICCZYCPURDBM-NHDPSOOVSA-N 478.360 5.214 30 40 JKEB C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc12 253612079 NSNOOXWSDJFPSY-JWVBXVKDSA-N 486.656 5.941 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1cccc(Cl)c1 408533336 YBZVOMOROAMYJO-UCQKPKSFSA-N 499.419 6.863 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408574609 ABNIQAIVXQMEPV-UHFFFAOYSA-N 496.346 5.872 30 40 JKEB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(OCC#N)ccc3ccccc23)C(=O)O)o1 408632420 IRZIEADUMVQCHV-BKUYFWCQSA-N 493.928 5.672 30 40 JKEB Brc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccccc4)cs3)cc2)cc1 408737794 XSHIXNPKUXSWGS-AFUMVMLFSA-N 464.388 6.598 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/SC(=Nc4cccc(Cl)c4)NC3=O)cc2)cc1 408750049 WSLLJBHEDIEDSD-FYJGNVAPSA-N 484.986 5.308 30 40 JKEB Cc1ccc(Sc2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)cc1 408853068 KZRUTDFDTBXDGY-QRQIAZFYSA-N 472.635 7.682 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)ccc1OCC#N 408908342 RMLRVZHQVRXPFX-WQHUGABOSA-N 483.593 6.353 30 40 JKEB CC(C)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1Br 408918422 KHEOGPBFADCPKW-PZFZXBCHSA-N 497.414 6.634 30 40 JKEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1 408930797 CEUWNRYXDCLQIY-UZWMFBFFSA-N 483.587 6.399 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccc(F)cc1 408961344 RTANZLUQISSCOV-NDMCFCFYSA-N 462.502 5.337 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccc(Cl)cc1 409073351 MLWVQPGUYGUOLY-VFLNYLIXSA-N 486.881 7.024 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2)o1 409080788 MWROGGZSRRIXBJ-FIXRXZRXSA-N 462.480 5.312 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2cccn2-c2ccc(Cl)cc2)sc2c1CCCC2 409086644 RGMCOMQYNMTXOL-MBTHVWNTSA-N 463.990 6.345 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OCC)c2)C1=O 409123364 GMGKULHKZVWUEF-HYARGMPZSA-N 462.933 5.550 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2ccc(C)c(C)c2)cc1 409208963 BDATUKFMGJWKIO-ZVHZXABRSA-N 458.377 5.893 30 40 JKEB Cc1ccc(COc2c(Br)cc(/C=N/c3ccccc3C)cc2Br)cc1 409212919 NJLOQVHKFMPVAY-DHRITJCHSA-N 473.208 7.158 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(Cl)cc1Cl 409213068 OEPQCKHIZLEKIB-XRABMHPCSA-N 450.435 6.490 30 40 JKEB CCOc1cc(Br)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c1O 409242138 MOXOETRHLAQTFR-NWJIYFRJSA-N 477.380 5.186 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OC)cc2)c1C 409281951 NNRPQYXBZNXSLR-UHFFFAOYSA-N 479.378 5.020 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2O)cc1C(C)C 409283998 KIAQSOXAVATALU-UHFFFAOYSA-N 471.557 5.490 30 40 JKEB CCn1cccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409284666 VFIXPWDYCGBPBH-UHFFFAOYSA-N 461.319 5.276 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1Cl 409306039 YFPJKPFIYBWJNR-UHFFFAOYSA-N 473.916 5.753 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)CC 409326497 LAASGIMRXFOTGX-CQSZACIVSA-N 487.354 5.079 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409348473 PLZQXHAGSSJCAK-UHFFFAOYSA-N 466.607 5.214 30 40 JKEB Cc1ccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)cc1 409357030 IGKFEJJKRNWILO-UHFFFAOYSA-N 498.764 5.288 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC#N 1531234411 YDLLNGOVFLCUPY-XIXVAHAYSA-N 473.758 5.110 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037879040 ILTSULXLWGGQMC-ZCGKIOINSA-N 491.455 7.580 30 40 JKEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)cc1 646962 FFDRPRRMEJZJHW-WMZOPIPTSA-N 480.277 5.974 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC 2088168 UGVCKFLIWKBZHJ-MHZLTWQESA-N 456.586 6.126 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1 2414457 LQGVFQRLJRXRRY-UHFFFAOYSA-N 485.588 5.580 30 40 JKEB C=CCOc1ccccc1[C@H]1Nc2ccc(Br)cc2C(=O)N1c1cccc(OCC)c1 2747446 BNTHJVMLGPOOEF-DEOSSOPVSA-N 479.374 6.184 30 40 JKEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2cc(C(F)(F)F)ccc2Cl)c1=O 3283161 QAWDRFOAROBIEF-UHFFFAOYSA-N 497.654 5.080 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 3340978 QNJJRIBEGNHNEO-UHFFFAOYSA-N 474.611 5.307 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(OC)c1OC 3769402 BIMBHNLPLPMRNF-YBFXNURJSA-N 464.370 5.976 30 40 JKEB CCCCCCCCOc1ccc(N2C(=O)c3ccc(Cl)c4c(Cl)ccc(c34)C2=O)cc1 8426831 LUOHIUITYGREKS-UHFFFAOYSA-N 470.396 7.687 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccc(F)cc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 8758771 FHGIWQWSQGNKPM-UHFFFAOYSA-N 479.947 5.200 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@@H]12 8763176 RFDKIHZDUCQJAN-OGVMMJPESA-N 495.704 5.816 30 40 JKEB biogenic O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820827 ULWMOYIRXOHCDA-NHDPSOOVSA-N 473.356 6.603 30 40 JKEB CCCCCn1c(/N=C\c2cc(Br)cc(Br)c2O)nc2ccccc21 8951365 DLCVQPILPJXHIG-UUYOSTAYSA-N 465.189 6.208 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9087717 XZRFXOZOHLXDHF-DEOSSOPVSA-N 460.530 5.643 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/NCc3c(Cl)cccc3Cl)o2)c(Br)c1 9195690 CBQVHPDOHGVBIE-LSFURLLWSA-N 469.122 6.048 30 40 JKEB Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1C(=O)OC(C)C 9196690 DTNCKNNHDLWZEM-UVHMKAGCSA-N 458.389 6.090 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 9273612 LKAXUTPTCKFFJU-HXUWFJFHSA-N 457.835 6.142 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1 9461631 LFWSAMPENLOPQA-HSZRJFAPSA-N 458.470 5.301 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1 9482728 IYAALJYUQITFHG-GDLZYMKVSA-N 482.580 5.917 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccc(Cl)c(Cl)c1 10041310 ASPKDVZYESTEGZ-UHFFFAOYSA-N 493.416 5.010 30 40 JKEB C=CCn1c(SCc2csc(Nc3ccc(C)cc3)n2)nc2cc(C(=O)O)ccc2c1=O 13149219 GFMUIRGUBVKTNL-UHFFFAOYSA-N 464.572 5.082 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)cc1C 13575397 KIHXLVOTGXXDOF-UHFFFAOYSA-N 454.511 6.059 30 40 JKEB C=CCn1c(C)nnc1SCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCCCC1 14142106 IKHJBVULFLOEKT-UHFFFAOYSA-N 495.674 5.166 30 40 JKEB Oc1ccc(I)cc1/C=N/c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 15134366 NJHVISXZMRZQLD-FOKLQQMPSA-N 474.685 6.209 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)(C)C)cc1 20171264 GBXZLOJGMZLFIS-HSZRJFAPSA-N 452.595 5.196 30 40 JKEB CCOc1ccc([C@@H](C)NC/C(O)=N/c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 20176373 XMDGCROZNXQRPV-CYBMUJFWSA-N 450.391 6.454 30 40 JKEB C=CCN(C(=O)Cc1cccc2ccccc12)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 21838302 FEHPSAVDWQZFNM-UHFFFAOYSA-N 462.596 5.129 30 40 JKEB Cc1ccc(-c2noc(C3CCN(c4oc(COc5ccc(C)cc5C)nc4C#N)CC3)n2)cc1 35671645 OBZSQXAXIHOPOY-UHFFFAOYSA-N 469.545 5.485 30 40 JKEB Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C1\C=C(c2ccccc2)[C@](O)(c2ccccc2)C1 59334333 CDXIWLAMUFVMHH-XVENBANUSA-N 489.600 6.013 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)Nc1ccc([N+](=O)[O-])cc1 59474813 KDHSPQZERFTPAF-WYMPLXKRSA-N 466.519 5.825 30 40 JKEB CC(C)=NNc1nc2cc(C)c(NC(=O)COc3ccc(Cl)cc3Cl)c(C)c2s1 72228834 MUPAKABEDZNXCN-UHFFFAOYSA-N 451.379 6.045 30 40 JKEB COc1ccc(-c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]2)cc1 95671217 TWTFCKGWKYXBMK-UHFFFAOYSA-N 492.235 6.281 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)Sc2ccccc21 100201740 GRLGCLHPCUCNKK-SCMILFJUSA-N 473.623 6.260 30 40 JKEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 100274919 QJMQPJUJZZMZTG-ONUIUJJFSA-N 496.563 5.198 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1 102369331 JOIIEIPQHWEIIO-MOBKVPTQSA-N 477.586 5.383 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1Cl 102861830 BRNZQVURBISBLC-WOOAAIBNSA-N 454.935 5.048 30 40 JKEB O/N=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 107688626 JZBWDWFVKKCRBV-KPSZGOFPSA-N 453.945 5.906 30 40 JKEB C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 253588784 SITSZSBBGPBOAT-SGVRCPIESA-N 453.528 5.898 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)S2)c(C)c1 408545209 ZXHORUUNEHDDJX-FMCGGJTJSA-N 471.538 5.489 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/C3=C[C@@H]4C(=O)c5ccccc5C(=O)[C@H]4C=C3)c2C)cc1 408738116 OSLNTVUAQZALRW-FILOEZMXSA-N 478.548 5.455 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@H]12 408760212 UPLBJFDHWSNRKY-BDELYBFDSA-N 455.513 5.103 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1Br 408857838 MVKIYKVDBSPITA-VYYCAZPPSA-N 499.430 6.228 30 40 JKEB CCOc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccccc1 408859435 UHHKSTFYMIRVDQ-VULFUBBASA-N 479.330 5.057 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)ccc2OCc2ccccc2F)c([N+](=O)[O-])c1 408945834 XNWBMLBLENVSOK-KSEXSDGBSA-N 489.257 5.430 30 40 JKEB Clc1ccccc1COc1ccccc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 408946720 ZEFWRUGFVOTQAB-DUPLWTPRSA-N 491.034 8.496 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)cc2)cc1 409005590 FKGGVOVTJACDCI-IWIPYMOSSA-N 471.582 5.521 30 40 JKEB C#CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 409066375 AJRYLMJCMGJSLI-UHFFFAOYSA-N 474.597 5.836 30 40 JKEB C#CCOc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1Cl 409087549 BOLMWNMXRNUCQL-XJBRANNNSA-N 472.997 6.025 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409089032 LNLXHMYVHQPXQM-HAHDFKILSA-N 470.481 5.255 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409089815 KJCQHUWUOPOVGF-VYYCAZPPSA-N 497.414 5.675 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1Oc1ccc([N+](=O)[O-])cn1 409209530 CEVNHEIEIFRTQO-ZBZBGTHFSA-N 490.585 6.625 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1 409276286 PFYRGPSIVVOZEX-UHFFFAOYSA-N 456.384 5.590 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1 409304141 JDCICPJWOWTLEI-UHFFFAOYSA-N 492.251 5.508 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)C2=O)s1 409336921 QSDPAPIPUFXSSO-KGKNVMFBSA-N 476.602 5.969 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)ccc1OCc1ccccc1C#N 409337696 YIEGXEUZXNLXMU-KGKNVMFBSA-N 490.610 5.368 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409360248 MNMVAXCRJOEKAL-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)CC 409402304 HDHKKIHIFUMACH-NRFANRHFSA-N 481.596 6.250 30 40 JKEB CC(C)(COP(=O)(OCC(C)(C)C(F)(F)F)OCC(C)(C)C(F)(F)F)C(F)(F)F 1083812820 AGDDMENMHAFIOO-UHFFFAOYSA-N 470.309 6.910 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(Cl)c1O 2959703 ALJHFZVWFAUCNW-VYYCAZPPSA-N 454.979 5.675 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5cccc(Br)c5)nc4c3)o2)cc1 3101091 ZXMXQRLTGUJNJJ-VULFUBBASA-N 488.297 7.176 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C2=O)c2cc(OC)ccc21 8993185 YEIHDTZVSJJQOX-KBKYJPHKSA-N 491.946 6.966 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1 9274167 QRFGKBKKCPYCSX-FQEVSTJZSA-N 464.543 5.897 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccccc1 9350443 DWTIEYPWBNQHCD-UUALVTFQSA-N 484.596 5.029 30 40 JKEB COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 9485110 RUYJHVVEIUGZAY-YVNNLAQVSA-N 464.857 5.051 30 40 JKEB Cc1ccc(Cn2nc(C)c(/C=N/n3c(S)nnc3Cc3cccc4ccccc34)c2C)cc1 10022393 BUOYZVUHMIBMSA-LQKURTRISA-N 466.614 5.363 30 40 JKEB CCN1C/C(=C/c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1 12504585 MHYXNBSIQMFQCB-MJZABRMRSA-N 461.197 5.583 30 40 JKEB Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 12602816 FQOPQKNVOLQCBM-RNJDCESWSA-N 490.611 5.111 30 40 JKEB biogenic,in-vitro CC(C)(C)[C@@H]1CCc2nc(SCc3ccc([N+](=O)[O-])cc3)c(C#N)c(-c3cccs3)c2C1 12855798 JZSGQISKKQOQQC-QGZVFWFLSA-N 463.628 7.033 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C#N)C1 12860475 RIRPMPUOFDOBQH-KRWDZBQOSA-N 466.607 5.922 30 40 JKEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OCc3ccccc3)ccc21 13681983 CDSJGILHNAPKJN-YVNNLAQVSA-N 465.299 5.511 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccncc1 14110489 VBGBJJMYQVDYSK-INIZCTEOSA-N 480.663 5.175 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)c2C#N)C1 14195114 GXEMSVSFJMNSDR-SFHVURJKSA-N 468.642 5.061 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)O)cc1 16189005 MCCUBIJSFKTJOG-UHFFFAOYSA-N 487.552 5.016 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl 18272371 OXDGJMIDQHWOQO-FMCGGJTJSA-N 499.419 6.781 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1 19938352 JVBXMPUJRQNPEW-SANMLTNESA-N 478.633 5.519 30 40 JKEB c1ccc(C(NCCc2c[nH]c3ccc(C[C@H]4CO4)cc23)(c2ccccc2)c2ccccc2)cc1 20791510 XRPVTUJELVMDEK-LJAQVGFWSA-N 458.605 6.233 30 40 JKEB CC(C)(C)OC(=O)N([C@@H](CS)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1 21298645 GIFOLZMPSBGJPM-QHCPKHFHSA-N 463.599 5.599 30 40 JKEB COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc1Cl 32984438 HVTYPDSHNGRJTA-UHFFFAOYSA-N 471.937 5.754 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 33588028 SILBZOUPUWCNER-UHFFFAOYSA-N 450.778 7.130 30 40 JKEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 35086947 BOXJVOIXORDSOA-OAQYLSRUSA-N 465.579 5.100 30 40 JKEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)c(Cl)c4)CC3)c2c1 44167616 JUPVAXSTLIARTC-UHFFFAOYSA-N 464.953 5.022 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/Cc4ccccc4)c3C)sc3c2CCCC3)cc1 59302538 OLLKMKRFFKENKR-ZCTHSVRISA-N 481.665 7.214 30 40 JKEB Fc1ccccc1COc1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 59418355 OFLSDDIJTLMFAY-RDRPBHBLSA-N 483.551 5.380 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S 97946600 LKBZEIXAUXWHIY-MNDPQUGUSA-N 472.680 5.387 30 40 JKEB CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc23)C[C@@H](c2ccccc2)CC1=O 100140367 ARMHKIPSKMGADP-OAQYLSRUSA-N 458.602 5.777 30 40 JKEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1OCc1ccccc1 100178355 ZDWPDFKQKRJRQG-LGJNPRDNSA-N 453.336 6.259 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 102707102 UHMRMPKUZUIYLR-AYWGPLOBSA-N 498.560 5.272 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 102865556 VZSIAGNFWGEJIS-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)ccc1OC(C)C 102892530 YGXKPDCMHBADGX-HOGKFDNTSA-N 491.415 5.072 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)/C1=C(O)/C=C/c1ccccc1 104149630 SWETWLIZSGTZEL-XRNAITRYSA-N 467.418 6.027 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\S/C(=N/c2cccc(Cl)c2Cl)NC1=O 108231054 XEKONYGSHZKKJG-WQRHYEAKSA-N 450.366 5.933 30 40 JKEB CC1=CC(=O)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](C)[C@@H]1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 245240124 OIEKVVDJPPURMU-OKKSKUPUSA-N 488.709 6.392 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)c(OC)c3)S2)cc1 408752389 DZZKQEKRNLFEJV-VEILYXNESA-N 494.616 6.881 30 40 JKEB Brc1ccc(-n2cccc2/C=N\c2ccccc2I)cc1 408850984 STQSYOGULWHXCR-NDENLUEZSA-N 451.105 5.595 30 40 JKEB CCc1nnc(S)n1/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 408863633 TYBUQGDPYJIGLV-ZMOGYAJESA-N 467.392 5.506 30 40 JKEB CC(C)n1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)c2ccccc21 408897871 OORVMUKQDQEYLY-UHFFFAOYSA-N 464.609 6.836 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O 408977126 VJJFNLMWXNVTRQ-AFUMVMLFSA-N 460.515 5.854 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1 409077532 FVVCGSKHZGZOGS-ZDLGFXPLSA-N 458.728 6.570 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 409081472 PHULYHNYTGLHGO-UETRGQPKSA-N 479.602 6.389 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)N2Cc2ccccc2)cc1 409159652 RQHSRKICZZDGMT-TUBCOXNZSA-N 465.622 7.335 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OCC)c3)o2)S/C1=N/c1ccc(C)cc1 409160865 ZVBPSJDQWSJDSN-NQTPETEBSA-N 474.582 6.446 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1C 409333154 NOGJTPLGOZYBDS-INIZCTEOSA-N 463.379 5.654 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc2cc(Cl)ccc2o1 409352379 ZSTRYRPMXBFMTE-UHFFFAOYSA-N 492.910 6.280 30 40 JKEB O=C(COc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccccc1F 409370210 MYARNUUPGPLREW-UHFFFAOYSA-N 494.950 5.198 30 40 JKEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409402301 HCZFVOKVECSRAT-UHFFFAOYSA-N 496.350 5.194 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@@]2(C)CC[C@@H]2C(C)(C)C(=O)C=C[C@@]12C)C(=O)O 514287794 ANMSZKXWXLXXHA-IDAJHTJQSA-N 450.663 7.304 30 40 JKEB biogenic,in-vitro O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 1801615 JYEZPIJQVDNKPA-AWEZNQCLSA-N 481.393 5.331 30 40 JKEB O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C(=N/c2ccccc2)N1C1CCCC1 2125828 LWFZQQCJKADGRO-YMDMOTAHSA-N 495.623 7.375 30 40 JKEB CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 2319473 YPVQVQMVNWXLTB-ZXHXELASSA-N 492.748 7.826 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 2347912 UERXLIRAJGJPEI-LFUMJXIHSA-N 488.451 5.790 30 40 JKEB C=CCc1ccc(OCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c(OC)c1 2380680 AFDUSSUOHGZEIP-UHFFFAOYSA-N 470.569 5.668 30 40 JKEB Brc1ccc(/N=C/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)cc1 3182395 MASPDYUOYBBXIF-VUTHCHCSSA-N 451.367 7.811 30 40 JKEB S=C(NCc1ccccc1)N/N=C/c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12 3263024 CYYJDIDLSPECCJ-NJZRLIGZSA-N 460.606 6.296 30 40 JKEB CC1=CC(=O)[C@@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@@H](C)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 4266922 OIEKVVDJPPURMU-TYZKDOIASA-N 488.709 6.392 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 8445848 QAIDLNXTEPLJNZ-UHFFFAOYSA-N 493.632 7.034 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc(OC)c3)sc2c1 8742572 QVPVNUALGDOFJH-QFIPXVFZSA-N 474.538 5.552 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 8973699 WDMFIPCTHXQZKM-HSZRJFAPSA-N 488.540 5.925 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Br)c2)cc1 9186482 YPGHBISAHNBGQA-LJQANCHMSA-N 499.386 5.314 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1 9271247 GNJNMECXFZJEOD-OAQYLSRUSA-N 476.941 5.741 30 40 JKEB N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccc(OCc3ccccc3)cc1)CCCC2 9354810 FOSAOVIRBFUCFW-UHFFFAOYSA-N 490.628 7.053 30 40 JKEB Cc1ccc2nc(N/N=C3\C=C(c4ccccc4)C[C@@H](c4ccccc4)C3)nc(-c3ccccc3)c2c1 9428707 WUTUORRJULUQNN-ICMOSSRYSA-N 480.615 8.034 30 40 JKEB C=CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc(-c2ccccc2)cs1 9632326 OKGGROYQOZACNK-UHFFFAOYSA-N 489.622 5.468 30 40 JKEB Cc1c(/C(CSc2ccc(Cl)cc2)=N/OCc2ccc(C(F)(F)F)cc2)sc2ncnn12 12338627 ZZRWUGCZTLVMIP-MTDXEUNCSA-N 496.967 6.485 30 40 JKEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1 13660914 QNEBLEQEBQACIC-DCBAJMHUSA-N 481.980 5.682 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1 16194179 ZUACZTASJIVBJF-DHRITJCHSA-N 458.739 5.936 30 40 JKEB Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)O2 18196997 PMANJMSGQZFXEO-QHCPKHFHSA-N 467.396 6.714 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 19818138 RPUDOTDNZXOYSB-DEOSSOPVSA-N 453.579 5.184 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)C)cc2F)cc1F 26503131 PJRZJRKWASZNDB-XMMPIXPASA-N 462.496 5.570 30 40 JKEB Cc1cc(OCc2nc(C#N)c(N3CCC(c4nc5ccccc5s4)CC3)o2)ccc1Cl 28405508 FPQNEQLICYFQRP-UHFFFAOYSA-N 464.978 6.081 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(Cl)cc3)cnn1[C@H]2c1ccccc1Cl 44858976 CWXCUARECNKLHB-QFIPXVFZSA-N 481.383 6.100 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc(Cl)cc1Cl 59194433 GZGRRKOYJJWSNE-LGJNPRDNSA-N 486.380 6.667 30 40 JKEB O=C(Oc1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1)c1sc2ccccc2c1Cl 100407559 BIOZNCGXGWMPRQ-XODNFHPESA-N 459.876 7.543 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 100998339 WNAAJIYJKHYTIS-ZMOGYAJESA-N 472.326 5.544 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)[C@H](C)CC)C2=O)cc1 101014827 TVGBEGBNYIJFAJ-WMCXUSOLSA-N 463.665 6.126 30 40 JKEB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4C#N)C(=O)[C@H]32)c2ccc(C)cc2)cc1 101024460 FCNDCUMJXZKEIM-ALMNYQQGSA-N 456.545 5.599 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3cccc(Cl)c3)sc2c1 102536654 BSFWZNYDIAZZIJ-JBCNATCCSA-N 494.956 5.876 30 40 JKEB CC[C@@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5=C(C)C)[C@H]4C3=O)c2C#N)cc1 102829679 IEKPREJNOKFOGB-NOTJMKPFSA-N 458.627 6.591 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(OC)c1OC 103862246 DORCDUVWQJTDCK-CVKSISIWSA-N 456.608 5.466 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cccc(F)c1)[C@@H]2c1ccccc1 225247152 PEDNZQCGPVGFNA-MUUNZHRXSA-N 469.560 6.081 30 40 JKEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3Cl)c3ccccc13)[C@H]1C=C[C@H]2C12CC2 253576070 VJLVDEFALQSOHI-DUMCVUKPSA-N 490.390 5.528 30 40 JKEB CCN(CC)c1cc2c(cc1C)nc1cc(C)c(=NN=C3C=CC(=O)C=C3)cc-1n2-c1ccccc1 367748582 SFHWNMLVXWQZPI-UHFFFAOYSA-N 475.596 5.545 30 40 JKEB C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408573425 SSWNYIVPVDHQIO-HXUWFJFHSA-N 474.970 5.221 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408751588 ACUKWBZQCWIKKU-ZVHZXABRSA-N 488.565 5.481 30 40 JKEB O=S(=O)(NCc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)o1)c1ccc(Br)cc1 408768486 XCPJCDYCEQKEIK-LSHDLFTRSA-N 488.190 5.578 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1cccc(F)c1 408818749 YUJCFULOQFUDCE-JLPGSUDCSA-N 475.541 6.383 30 40 JKEB Clc1ccc(Sc2oc(/C=N/c3ccc(-c4ccccc4)cc3)cc2Br)cc1 408843439 FPIUEQXGJJEWRV-CVKSISIWSA-N 468.803 8.264 30 40 JKEB CCCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccccc1 408906759 DOGGIMNIYRVJQA-AGPWXHRDSA-N 465.622 7.012 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C 408915470 VTRHEIDQVHWPJL-KCSSXMTESA-N 457.061 8.274 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c1C 408967571 RAKTVEGSMOMHJK-XMQVWRILSA-N 481.621 7.054 30 40 JKEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccc(C#N)cc1 409042398 KPAJUINQAMUQOM-WXMAUWIXSA-N 497.798 5.903 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(SCc2cccc(Cl)c2)c2ccccc12 409043796 ZQVCNRXSIXDQLK-OHUIHDMLSA-N 494.863 7.499 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2OCc2cccc3ccccc23)cc1 409050494 WMGIILMKCIIFLQ-MZJWZYIUSA-N 451.309 7.384 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)nc1 409108266 ZBHZHRBEKQQKDI-YPXUMCKCSA-N 484.703 6.541 30 40 JKEB N#Cc1ccccc1COc1ccc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 409149743 PEFPYDSQSGKRGI-JOCHJYFZSA-N 483.376 6.255 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 409167814 NNYMRYOFVQEZHS-ZVHZXABRSA-N 483.549 5.121 30 40 JKEB Cc1c(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(Cc4ccccc4)C3=O)o2)cccc1[N+](=O)[O-] 409168859 OCTSJPRFEMOWTQ-JEJOEQLISA-N 495.560 6.967 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(I)c1OCc1ccccc1 409198971 ARBSLSBDZRYNRC-DHRITJCHSA-N 491.756 6.591 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OCc1ccc(Br)cc1 409212499 MTFKKTLNQNYIFO-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCc1cccc(F)c1 409232667 BCBGMPGUKPXSGQ-VOEQRCGISA-N 494.563 6.566 30 40 JKEB CC(=O)n1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409291422 PSWMWWIDMGUUCV-UHFFFAOYSA-N 474.442 5.579 30 40 JKEB COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(C)(C)C 409294051 KUHHNCVYFONAEE-UHFFFAOYSA-N 481.552 6.125 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(C)n(-c4cccc(Cl)c4C)c3C)C2=O)s1 409336591 QCJFHAUAHWBXLA-VZUGOPBKSA-N 457.024 5.888 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409351510 WTNXNPNOWKSKHC-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB Cc1ccc(/N=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)c(Br)c1 409370455 RFAJHAPJSDXWDE-WGARJPEWSA-N 451.364 6.142 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccccc1 681743 QGTUTWVBNRBCJB-WTYVLRPYSA-N 467.525 5.905 30 40 JKEB Cc1ccc(C)c(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)c1 1847573 XPMQAENILPIBQV-OGLMXYFKSA-N 454.599 6.783 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)nnc1-c1ccc(C)cc1 1906436 QLFCJBRONZLVQO-UHFFFAOYSA-N 496.061 5.871 30 40 JKEB CC[C@H](C)c1ccccc1/N=C/c1cc(Cc2ccccc2Cl)cc(Br)c1O 2260302 OBONTDVRYOUOGG-ZXSUQFSISA-N 456.811 7.663 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 2779900 BRHFBVBCWRYZTH-FQEVSTJZSA-N 478.998 5.149 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 3208957 QIRWFVOSDBEAIQ-VWLOTQADSA-N 461.558 5.051 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 3444116 CCLJDUJLJFIIBM-LJQANCHMSA-N 489.380 5.529 30 40 JKEB COc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4N[C@@]32c2ccccc2)cc1 3772527 ZSIJEJZHEYXYCA-SSEXGKCCSA-N 473.532 5.413 30 40 JKEB C=C[C@]12c3c4cc(OC)cc3O[C@H]1[C@@H](OC(=O)c1ccc(-c3ccccc3)cc1)CC[C@@H]2CC4 4972538 SNDOCVQALUIRFS-XZIPOYHQSA-N 452.550 6.129 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 8837015 HZNPSEPOTDFAGH-ZHHPLPSFSA-N 466.965 5.240 30 40 JKEB O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 8922966 MPIONCCIMFOGPO-ZOOUZETPSA-N 496.346 5.129 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9508228 PDBXEAXSVROTOF-UHFFFAOYSA-N 484.368 5.496 30 40 JKEB COc1ccc(-c2nc(CC(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cs2)cc1OC 9634446 RFFUGMPEODETQR-UHFFFAOYSA-N 462.556 5.004 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 9846456 QMWWGGHNBKEPDL-JIDDHEAESA-N 487.581 5.024 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc(C(C)C)cc2C(=O)OCC)nnc1-c1ccoc1C 9988700 AIIZTQVGHXXQGP-UHFFFAOYSA-N 474.608 5.125 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1c(C)cc(C)cc1C 12275850 FMXQEFDBJJTBET-QOMWVZHYSA-N 482.407 5.688 30 40 JKEB O=[N+]([O-])c1ccc(Br)c(O)c1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 12311426 PAFGEDZBRIRYGX-DHRITJCHSA-N 455.352 6.281 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc1 13304471 PTHNFODJDNTYMS-CVKSISIWSA-N 455.474 5.187 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)ccc1O 13568624 WLGGCACNUICCEE-CRYYWNKWSA-N 460.961 6.424 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 14126748 XJZRDJLRGLPFAP-UHFFFAOYSA-N 493.658 5.203 30 40 JKEB C[C@H]1CCCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])C1 15188196 HFBQJIQSAIEYNW-ADSBAMQRSA-N 495.623 7.294 30 40 JKEB Cc1ccc(/N=C2\SCC(C)(C)N2C(=O)c2ccccc2OCc2c(C)noc2C)c(C)c1 16044973 OTMVTHBDPGWOAQ-RFBIWTDZSA-N 463.603 6.143 30 40 JKEB Oc1ccc2ccccc2c1/C=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1 16492453 YDJMQDOUEIGZNI-JFLMPSFJSA-N 469.342 6.364 30 40 JKEB CCOc1ccc(/N=N/c2ccc(/C=N\c3ccc4c(O)cc(S(=O)(=O)O)cc4c3)cc2)cc1 18164846 DYMDTQFIRNBQNJ-CTBJQWLQSA-N 475.526 6.357 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 27017872 SFJRGTDSMURRPL-QFIPXVFZSA-N 483.351 5.566 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(-c4ccccc4)nn(C)c3C(=O)N2Cc2ccco2)cc1OCC 32593614 PZRDBYFQWZENNV-AREMUKBSSA-N 469.541 5.389 30 40 JKEB CCOc1cc(/C=N\Nc2ccc(Cl)c(Cl)c2)cc(Br)c1OCC(=O)O 33676997 MHAAMBITAIOOSA-WNFQYIGGSA-N 462.127 5.064 30 40 JKEB COc1ccc(/C=C2/N=C(SCC(=O)Nc3cccc(C#N)c3)N(c3cc(C)cc(C)c3)C2=O)cc1 34898086 PXVVQARISIYMBS-MFKUBSTISA-N 496.592 5.299 30 40 JKEB Cc1cc(C(F)(F)F)nc2sc3c(O)nc(-c4cccc(OC(F)(F)C(F)F)c4)nc3c12 36611328 DWGGOXOIJRIJLE-UHFFFAOYSA-N 477.361 6.176 30 40 JKEB CCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 97994446 KPGPULODZKTUJM-FZDFQQAASA-N 493.603 6.210 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1 100285145 UMAFKNCDGRFMPW-UHFFFAOYSA-N 458.646 8.117 30 40 JKEB Clc1cc(Cl)cc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c1 100333929 KYUOOIXRFOHLJR-JVCXMKTPSA-N 461.392 7.708 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OCC 101015143 LVZMAEIWGUQKMF-VJWQYWRGSA-N 493.691 6.279 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102731149 ACQFDEFXJCGWGM-TXTDGAROSA-N 498.623 5.256 30 40 JKEB COCC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(SC)cc1 103372133 ULLCFTNFKPPURG-YKMYIHFSSA-N 462.438 5.130 30 40 JKEB COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 103748318 GPSCNXSITPAXKL-YDZHTSKRSA-N 450.407 5.013 30 40 JKEB C[C@@]12CC[C@@H]3c4ccc(OC(=O)[C@@]56C=CC(=O)[C@@H]5[C@H]5C=C[C@H]6CC5)cc4CC[C@@H]3[C@@H]1CCC2=O 104216703 XRWMEGYWYUNFST-KKXRDHDWSA-N 456.582 5.355 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 113833454 CZUUWFQGXLNXEL-WSDLNYQXSA-N 496.535 6.562 30 40 JKEB CC(C)N1c2ccc(/C=C3\S/C(=N\c4ccc(Br)cc4)NC3=O)cc2[C@@H](C)CC1(C)C 223553461 OCTLWACGOWUGKW-GLFIFPSUSA-N 498.490 6.841 30 40 JKEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 245227055 XOEFHDXZUDPHKM-DGFSMTLRSA-N 492.575 5.205 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3ccccc3)c(I)c2)c1 408595225 WAYLCCSKHBSOAY-YDZHTSKRSA-N 488.281 5.329 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408596441 ZGAAETOSXCBLCR-JVWAILMASA-N 491.500 5.760 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)oc(-c2ccccc2)c1-c1ccccc1 408819795 TYLMVOYEJAKXBD-ZSNJKBEMSA-N 495.557 8.378 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccccc1 408850020 CWBWOGCWEYDUCF-OYKKKHCWSA-N 470.323 5.781 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1ccccc1 408860858 GURDMCHYMRAOEZ-DGVHBWFKSA-N 455.421 6.632 30 40 JKEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408908008 DACCVGNVGJHZBZ-YUMHPJSZSA-N 493.426 6.404 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)c(C)c1 408909382 GXFUMTKLHYMRBC-HNSNBQBZSA-N 480.652 7.408 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc(OCC)c1O 408911192 ZCZXACCAIZNHKH-GGOWYYTISA-N 484.621 6.885 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccc(C)cc1 408912388 FQZQCJKHVLUCRK-UHFFFAOYSA-N 463.327 5.808 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccccc2CC)N(C2CCCCC2)C1=O 408912966 OUGWSRRDXKJFMV-PIDRKRQWSA-N 469.050 7.238 30 40 JKEB C=CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1C)CCCCCC2 409010576 CFFLPKAYOJRMEQ-VUTHCHCSSA-N 458.627 7.283 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3c#ccc(OCc4ccc(F)cc4)c3)n(-c3ccccc3)n2)cc1 409063847 AISDHMBHJWHMCK-UZWMFBFFSA-N 459.524 6.917 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC 409066918 DJBQXKKWTRBOPU-UHFFFAOYSA-N 463.618 5.796 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(Cl)c1OC(C)C 409087652 CVJJWWHHJSRLAJ-QDTIIGTASA-N 487.021 6.350 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)ccc1OCC(=O)O 409088522 KESISCGUWOYIRH-ADQWEYKISA-N 488.993 5.462 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409209844 GJFZBSDNBVDBCV-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)c1 409217310 OXNNCEXXUAQXPW-KVSWJAHQSA-N 475.803 7.340 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409218922 YMIRAHRDWJRZTN-BHGWPJFGSA-N 476.272 6.670 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)O)ccc3C)o2)S/C1=N/c1ccc(F)cc1 409251169 ZYSFIQSWIIEGHH-GAGNVJRZSA-N 450.491 5.716 30 40 JKEB Cc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409384983 GVXCVZPDCVIDPH-STBIYBPSSA-N 469.610 7.227 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531269933 QYBRXSRPFXECKR-AZRQGOPLSA-N 472.770 5.220 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c(OC)c1 1531275238 JUMWAVUPIFZMKY-WYMPLXKRSA-N 478.774 5.054 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(C)(C)C)c1 1531309802 GWHGSYUGFHYCAC-AFUMVMLFSA-N 456.384 5.419 30 40 JKEB C=CCC(O)(CC=C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1=C[C@@H]3O 1772572800 LPLLZSOEZAVGBO-ITQCYXHISA-N 498.792 7.223 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1OC 709740 XARIKKKVMUHCHJ-CBZJRKILSA-N 494.513 6.702 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2ccc(O)cc2)cc1 719966 OFUZVVHKKCAHNV-QFIPXVFZSA-N 494.341 5.255 30 40 JKEB CCOc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 1433801 SAFUDTIVEMFAPO-RIYROBCRSA-N 498.582 6.039 30 40 JKEB C=CCSc1nnc2c(n1)O[C@H](c1c(OC(C)=O)ccc3ccccc13)N(C(C)=O)c1ccccc1-2 2113439 RKFNLGPFJGPHNT-AREMUKBSSA-N 498.564 5.339 30 40 JKEB CCCCCCCN1C(=O)/C(=C2\C(=O)N(CCC)c3ccc(Br)cc32)SC1=S 2509064 PYXODQPLGICRKM-ISLYRVAYSA-N 481.481 5.748 30 40 JKEB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C#N)CCC2 2798737 VYBBFSDAMNRKRR-LBPRGKRZSA-N 474.533 5.704 30 40 JKEB aggregator O=[N+]([O-])c1cc(/C=N/c2cccc(-c3nc4cc(Cl)ccc4o3)c2)ccc1Br 3112960 ZTXUPSQVYWOXPP-FOKLQQMPSA-N 456.683 6.570 30 40 JKEB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C2CCCCC2)cc1 3411659 WDDXBMUUXZCTRW-UHFFFAOYSA-N 479.675 6.412 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1C(=C(O)c3ccccc31)[C@@H]2c1cc(Br)ccc1O 5110422 MPCAZQCVJGAEFT-LJQANCHMSA-N 450.332 5.667 30 40 JKEB Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C\c1ccc(Cl)cc1 5808929 CDTBUKVBQVDVBD-VKAVYKQESA-N 482.008 7.521 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3)n2)cc1 6090131 KEKHCVQHGGHEFN-FQEVSTJZSA-N 479.605 6.805 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(O)c2)cc1OC 8430525 JCYUUSSACXFAGP-GDJIYFAZSA-N 456.542 5.779 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1[C@@H]1COc2ccccc2O1 8726838 HLURBQZTKZAFSY-LIRRHRJNSA-N 486.391 5.103 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1ccc(-c2cccc(Cl)c2)o1 8820952 CCSDFZLLCJSBFH-VCHYOVAHSA-N 483.298 7.164 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccccc3)sc2c1 9122795 LFUHOYRCBMVHDN-QHCPKHFHSA-N 486.549 5.487 30 40 JKEB Nc1c(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)sc2nc3c(cc12)CCCCC3 13574658 AOKYLOBWBAZWSK-OUKQBFOZSA-N 473.623 6.357 30 40 JKEB N#Cc1c(N)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)c(C#N)c1C1CC1 13577402 STVMGJQCHOXKTH-UHFFFAOYSA-N 455.568 5.206 30 40 JKEB COC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(C#N)c1C 14273245 YYPFFFZSPCIKRT-GQCTYLIASA-N 461.326 5.934 30 40 JKEB Cc1ccc(C(=O)Oc2cccc([C@@H]3Sc4ccccc4NC4=C3C(=O)CC(C)(C)C4)c2)cc1 14671932 WICCLTHMUXRCHH-MHZLTWQESA-N 469.606 7.116 30 40 JKEB N#Cc1c(NC(=O)Cn2c(=O)sc3ccccc32)oc(-c2ccccc2)c1-c1ccccc1 16491798 TWJVWFXGCIIALH-UHFFFAOYSA-N 451.507 5.500 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1)c1ccc(Cl)cc1 16751722 PREZMASKCVUHFU-AFUMVMLFSA-N 477.933 6.070 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nc(O)c1[C@H]2c1cccc(O)c1 17242502 IDQMCZZFWQVOJR-FQEVSTJZSA-N 477.561 5.520 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=N/c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)c1 17720163 UACICUFGOJBDDP-UXHLAJHPSA-N 498.604 7.067 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OCC)cc1 19923365 CULGVMJQWWXWQH-HHHXNRCGSA-N 492.660 5.956 30 40 JKEB COc1ccc(CN/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1OC 20195682 GULJGWGQIRRCTF-CVKSISIWSA-N 455.352 5.169 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 20327212 QSERJCOBHXNJRK-HRFSGMKKSA-N 490.644 5.444 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCc1ccc(Br)cc1 33703545 FVPQLBPOMZKLLK-UHFFFAOYSA-N 460.397 5.415 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1ccc(C23C[C@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cc1 38186850 ISBNBHDLTSIZJO-PRBCJXKZSA-N 457.617 8.086 30 40 JKEB COc1cc(/C=N/c2cn(-c3ccccc3)nc2-c2ccccc2)ccc1OCc1ccccc1Cl 59483141 QCXUBGXSYKNTEH-BIZUNTBRSA-N 493.994 7.531 30 40 JKEB CCN(CC)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1 59500696 RHRLQCYECUYFQK-OGLMXYFKSA-N 463.002 7.371 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(Oc2ccccc2)cc1 100562688 WAQMRGMJIOTYID-ODWMZRKXSA-N 499.661 7.419 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1 101102747 CNYBRUOIQFLPBQ-CLKGNMONSA-N 461.635 6.382 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccco3)cc2)c1 102733893 QHOKCSAXPMHTQM-NPJIAGGLSA-N 469.493 5.382 30 40 JKEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102884266 NLAWSVOVSWVEDD-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102892449 ZNTKJGAJVYNHSF-VZZOHVMLSA-N 485.536 5.285 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]12 253501215 XUDTWJGGQFHXCR-LKWIWMRNSA-N 484.765 7.568 30 40 JKEB COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(/N=N\c4ccc(C)cc4)cc3)C2=O)cc1 408529754 DCQUSJZSNHCRMP-HSGJDDQRSA-N 455.474 5.021 30 40 JKEB CCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 408540695 VEIYSQGFJOYHIR-UHFFFAOYSA-N 457.998 6.009 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1C(C)C 408595751 NHJHCCWJHUQTEG-UHFFFAOYSA-N 472.614 6.051 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)SC1=S 408820331 WVYUZUGANSOACE-IWIPYMOSSA-N 478.614 6.199 30 40 JKEB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccc(/C=N/c2ccc(F)cc2)o1 408823289 NOYRBSZCNNWOFA-LQKURTRISA-N 482.964 6.214 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@@H]4C)C3=O)c2C)cc1C 408873258 RRGGIZBORPNCCM-VSFPLMBKSA-N 497.708 7.894 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc([N+](=O)[O-])c1O 408919084 SMXZAYDOTDAKAJ-LQKURTRISA-N 453.454 6.248 30 40 JKEB CC(C)COc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 408969758 UAOIKWLEPLCSHT-RDRPBHBLSA-N 460.643 7.445 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(C)cc2C)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1O 408974818 HCRCLGAHAKNJRU-WPWMEQJKSA-N 458.543 6.544 30 40 JKEB CCOc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1ccc(Cl)c(Cl)c1 408979066 LBQKODNJDNYLTR-UHFFFAOYSA-N 490.390 7.154 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OCC 409100000 PAKCLPPOAMAGHO-NVNXTCNLSA-N 466.253 5.371 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409212804 RAIYVCFRVAAFNL-WGOQTCKBSA-N 457.979 6.128 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCc1ccc(C)cc1 409217475 VWHJJGXFSWPDRL-CVKSISIWSA-N 454.364 6.494 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409233567 GIRWSGWHPHDCNT-KBCCKEIDSA-N 485.584 6.461 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc(C(F)(F)F)c1 409277743 BYBOXTCORVHWNL-UHFFFAOYSA-N 461.365 5.983 30 40 JKEB COc1cc(N2CCCC2)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409283328 QOAJPCLBVOLUIW-UHFFFAOYSA-N 494.551 5.309 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(C2CCCC2)c1C 1531283208 KIKNELFULKMICS-AFUMVMLFSA-N 455.400 5.527 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC(C)C 863518 XDPOBNBWRKUZCF-UZTOHYMASA-N 491.584 5.026 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC1=S 1834009 NXHCUTXMKFHRSV-DHDCSXOGSA-N 451.323 5.005 30 40 JKEB Clc1ccc(Cn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)c(Cl)c1 1848786 NMUZQHUHYFRJJT-RPPGKUMJSA-N 451.382 7.052 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 1853945 JRQZHOBJZPQLGB-UHFFFAOYSA-N 480.956 5.418 30 40 JKEB C=CCN1C(=O)/C(=C2\S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c2ccccc21 2077403 KWYOICBRYKILCO-GUIRJEEQSA-N 493.632 6.632 30 40 JKEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccc(Cl)cc1Cl 2078394 ORKAOZAKFLGTNA-DHRITJCHSA-N 479.385 5.202 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 2759086 HFASIHFORJAONM-RUZDIDTESA-N 481.976 5.459 30 40 JKEB COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1O 3044485 WOALDLSIHFHAIO-BHGWPJFGSA-N 457.711 6.376 30 40 JKEB OC1=N[C@](c2ccccc2)(C(F)(F)F)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 3197216 NKWBXOHPWXNZMI-HNWVWQBJSA-N 496.341 7.564 30 40 JKEB CCOc1ccc(NC2=C(C(=O)c3ccccc3)[C@@H](c3ccccc3)N(c3ccccn3)C2=O)cc1 3667394 BNLOSNNAWPKDPJ-MUUNZHRXSA-N 475.548 5.817 30 40 JKEB O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc(Br)ccc1OCc1ccccc1 6148127 GNMKJALTFXWRQT-RMKNXTFCSA-N 451.316 5.695 30 40 JKEB C[C@H](Sc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N)C(=O)Nc1ccccc1 6177213 CRHRQMSNQQFIGP-SFHVURJKSA-N 479.561 6.135 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(C)c2)cc1OC 6442942 GDWCEWASJYQVSY-ZBLYBZFDSA-N 475.585 5.325 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)o2)c1 8996627 ZSNMPRPBVDIQJR-OAQYLSRUSA-N 460.511 5.298 30 40 JKEB Cc1cc(/C=N/Nc2nc3ccccc3s2)c(C)n1-c1ccc(I)cc1 12559058 WHCLVPWZAUAJFO-WSDLNYQXSA-N 472.355 5.754 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](C)Oc1ccccc1 13850618 MVRAWQDECAMCOF-OAHLLOKOSA-N 462.497 5.354 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 14133358 PTDROXIWLGIQMV-UHFFFAOYSA-N 491.642 5.514 30 40 JKEB O=C(CO/N=C/c1ccc(OC(F)F)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 15980551 ORBHXYHPJZWHNS-SPIWIXLJSA-N 473.863 5.263 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(C)c(Cl)c1 18077965 CFOAWZCXQVJFAO-BIPTWJSYSA-N 481.927 5.814 30 40 JKEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(Cc5ccccc5)CC4)o3)o2)cc1 20891005 MTSJAWCIQKWVCO-UHFFFAOYSA-N 454.530 5.016 30 40 JKEB O=C(/C=C/c1cccc2nccnc12)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 32912324 BUANLXRGDSLKCL-FMIVXFBMSA-N 482.337 5.797 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 33706096 NFTOGUKEGOEVDI-UHFFFAOYSA-N 461.616 5.218 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 35973816 WREMQRJLUMVNCI-JSXNVLRUSA-N 465.977 5.749 30 40 JKEB Fc1ccc(COc2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)cc2)cc1 59418360 MITKLAFMPVGBJC-RDRPBHBLSA-N 483.551 5.380 30 40 JKEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)c1C#N 59640851 MCEGPHJXAITGHT-XODNFHPESA-N 458.591 5.074 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N\Nc3ccccc3)c2-c2ccccc2)cc1 83311707 XMWLTGBCWXXFQW-OFWBYEQRSA-N 458.521 7.166 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OC 97464879 WLZDVCLGIIAARJ-BQDIORIJSA-N 487.021 6.326 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C\c3c(F)cccc3Cl)S/C2=N\c2ccccc2)cc1 100236413 DGNBMGQDROLKAP-CIFGJUBISA-N 466.921 5.982 30 40 JKEB CC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 100933813 XTPDXCIYVHHMOJ-RNDJKCMBSA-N 477.977 5.109 30 40 JKEB O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N1C1CCCCC1 100972900 BPZXCKKSXMHJCX-KSHDEOPHSA-N 493.448 5.143 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 101069770 WOBZHKXUURSTQJ-ZHHPLPSFSA-N 476.370 5.422 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(CC)cc2)cc1C 102880504 OLGRODOQEWVWEG-ONQGDUAMSA-N 492.660 5.500 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 102926909 PGGIVRPOBUMEIR-MOBKVPTQSA-N 490.968 5.893 30 40 JKEB CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257551963 UDSFVOAUHKGBEK-AQLXEWHVSA-N 456.711 7.961 30 40 JKEB CCN1c2ccc(/C=C3\SC(=Nc4ccccc4)N(CCOC)C3=O)cc2[C@@H](C)CC1(C)C 260569907 SXRNPKIQQIEZFC-NNRMMRJXSA-N 463.647 6.049 30 40 JKEB Cc1nnc(S[C@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)n1-c1ccccc1 408571420 ORZAAELDMCDWJV-XMMPIXPASA-N 471.542 5.137 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(F)c(Cl)c2)o1 408601286 JOVADAZJCUSXCL-UHFFFAOYSA-N 467.968 6.712 30 40 JKEB C#CCOc1c(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc(Br)cc1OC 408807694 DOWVCKRKSURIQR-UHFFFAOYSA-N 492.802 5.195 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4)c(OC)c3)S2)cc1 408900629 XABKCNXLLILTFH-HMAPJEAMSA-N 480.973 5.828 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2O)S/C1=N\c1ccccc1 408905719 CWISWRGLYHBSOI-HDKKRFQTSA-N 496.224 5.931 30 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CCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N/c1ccc(Cl)cc1 409089352 MCVBCTBKHMBAID-SXVBQMOPSA-N 466.946 6.312 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1 409102332 RYRFRHAZJWNWRK-AUEPDCJTSA-N 450.329 5.236 30 40 JKEB CC[C@@H](C)c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 409104871 KLOUCRBEQHDSBC-JZOCJUILSA-N 458.137 6.023 30 40 JKEB CCOc1cc(C[C@@H]2S/C(=N/c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N 409159956 CWGYANCROPOBIX-YUUFGFBKSA-N 485.609 5.648 30 40 JKEB N#Cc1ccc(Oc2cccc(NC(=O)c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3)c2)cc1 409181375 BTDAFVAKRPYPIO-UHFFFAOYSA-N 463.449 5.742 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)o1 409190617 SZCVKZABPWUFTM-STBIYBPSSA-N 484.577 6.676 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409228621 BQILJYASPLVQJZ-KGENOOAVSA-N 457.979 6.102 30 40 JKEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)CC 409288840 JMVHNZSICNYHAS-HNNXBMFYSA-N 484.394 5.264 30 40 JKEB Cc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc2n1CC#N 409302010 COBROTUNCWNZOE-UHFFFAOYSA-N 485.469 5.751 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409366415 RFKIAZLAYNULMS-SFHVURJKSA-N 498.052 5.265 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2ccccc2C#N)c1 409407174 SNYDDIJCXDDHCM-UHFFFAOYSA-N 499.574 5.462 30 40 JKEB O=C(Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1 409409379 OLYXOPNQIRIECJ-UHFFFAOYSA-N 469.884 5.411 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCC)CC[C@]4(C)[C@@H]3CC[C@]12C 504153080 RYQULPXHTIMWNN-ZIXRYLLPSA-N 456.755 9.028 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 726479 BGRISUZBFZETHN-DEOSSOPVSA-N 453.579 5.184 30 40 JKEB COc1ccc(C2=C(c3ccccc3)C(=O)[C@]3(c4ccccc4)C[C@]23c2ccc(OC)cc2)cc1 1584188 PPNQYXWQSNEMSQ-AJQTZOPKSA-N 458.557 6.477 30 40 JKEB CCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)c1 2106052 VBYZXYLLIRLZEF-UHFFFAOYSA-N 467.594 6.755 30 40 JKEB CCOc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C#N)cc2)cc1 2430122 VIIDFKAASAUMLC-UHFFFAOYSA-N 476.989 6.062 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 2624252 VNLVSDAHONOLDM-UHFFFAOYSA-N 489.000 5.387 30 40 JKEB CC(C)OC(=O)c1c(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)sc2c1CC[C@@H](C)C2 2755948 KBHRUBBPVUAPOW-MRVPVSSYSA-N 465.387 5.141 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 3085841 ITENQBXLQWGYCI-OPEKNORGSA-N 463.704 6.833 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c1O 3140594 AJIDKWYWQNFWQL-ZMOGYAJESA-N 453.361 6.581 30 40 JKEB CC(C)c1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O 3277005 PWXPUYJUNFJMDT-UHFFFAOYSA-N 489.000 5.765 30 40 JKEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)cc1 8614946 YPDVATCVOMUNOS-UHFFFAOYSA-N 490.947 5.374 30 40 JKEB CCN(CC)CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(S)=N\c2ccccc2)cc1 8645072 POGKRNLMYQLFOI-URGPHPNLSA-N 486.641 5.570 30 40 JKEB O=C(C[C@H]1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3cc(F)ccc23)C1=O)Nc1ccccc1 8771377 UTYMOOXYIVCURQ-OKDWRDSESA-N 492.620 5.511 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)NCc1ccco1)c1ccccc1N2 9264411 SZCJASGDXKHFPR-QUGAMOGWSA-N 469.497 5.749 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccc(C)c(C)c1 9305709 JGDWNDKYLYIXQH-PRGMTJJQSA-N 471.409 7.494 30 40 JKEB CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(CC)cc3)NC2=O)cc1OC 9310827 MVECMTUVULWTRL-LDADJPATSA-N 461.381 5.310 30 40 JKEB N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)c1ccc(Cl)cc1 9419128 IUHUDSCYDHZCRS-UHFFFAOYSA-N 466.893 5.893 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)sc2c1CCCCC2 9463798 UFEJTZYMBPUHBS-UHFFFAOYSA-N 469.661 5.198 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(Br)s1 12348070 RPFJCJZQUIALIN-GOSISDBHSA-N 470.392 5.190 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567931 PMAJTELVECJMGN-KRWDZBQOSA-N 455.938 5.202 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2c2ccc(CC)cc2)cc1 15018353 DRTKXJBPERYCRU-HZPABMAHSA-N 486.593 6.083 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cc(OC)ccc3OC)sc3c2CCC3)cc1 15945629 ZMTARCBQLXUHRP-JFLMPSFJSA-N 478.570 5.434 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 19770888 DDVRRJZOCQWIET-BVZFJXPGSA-N 481.976 5.282 30 40 JKEB O=C1/C(=N\N=C2\c3ccccc3-c3nc4ccccc4nc32)c2ccccc2N1Cc1ccccc1Cl 59488027 FEHCVHQHNLTTKF-VDNXUYDZSA-N 499.961 6.052 30 40 JKEB O=C1/C(=N\Nc2c(Cl)cccc2Cl)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 95215276 MLVXBMQNVQHBEG-QQTULTPQSA-N 454.273 5.121 30 40 JKEB CCCCCCCC1CCC(C(=O)N[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)[C@@H](C)CC)CC1 97995689 SLPHCQKKKWGCOG-GYPQTMQUSA-N 486.697 6.500 30 40 JKEB CCCCCCCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 97998508 KBSUFXZXTCYUJC-UHFFFAOYSA-N 460.578 5.741 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1 100856176 NDEMBFWQTRQHSV-CLCOLTQESA-N 469.672 7.230 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)c(C)c1 102431054 CAAIJHGBUNHTFG-MOBKVPTQSA-N 483.351 5.327 30 40 JKEB CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3o2)cc1 103754262 HMEOZYPDMPFSTG-UVHMKAGCSA-N 483.793 7.664 30 40 JKEB CCc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2Cc2ccco2)cc1 104522559 WOPRCLXWORXIIQ-WNMDNWPKSA-N 475.570 5.205 30 40 JKEB 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@@]23O[C@@]13C 118936315 WBEVTJNIYWJANT-HNHZQOGGSA-N 458.727 7.561 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)[C@H]2c2ccsc2)o1 200767059 RXZWCABGPCMBBF-KRWDZBQOSA-N 456.932 5.696 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]34C)[C@@H]12 253501218 XUDTWJGGQFHXCR-UHVBKIBTSA-N 484.765 7.568 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12 253590124 QGJZLNKBHJESQX-XWNRTQCYSA-N 456.711 7.090 30 40 JKEB endogenous,in-man CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Br)c1OC(C)C 408528321 DPIAYISRVSKBFW-PDGQHHTCSA-N 461.381 5.527 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccncc4)n[nH]3)c2C#N)C1 408580799 DZAXHYPXQAFEFH-OAHLLOKOSA-N 466.636 5.072 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/OCc3cccc([N+](=O)[O-])c3)cc2Cl)cc1 408590271 HBRWYGLACACBGK-BHGWPJFGSA-N 476.272 5.940 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)S2)cc1 408740181 DSYQDMCGSXBAQC-UDWIEESQSA-N 459.354 6.544 30 40 JKEB C=CCn1c(C)c(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c2ccccc21 408817610 YAUAQAUWXPGFJT-UHFFFAOYSA-N 477.589 5.884 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)o1 408856341 HJEWWLXQIVNJFD-NTFVMDSBSA-N 485.565 7.106 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)S2)cc1 408892724 CQJJFRFBESUXMB-ODLFYWEKSA-N 455.879 5.408 30 40 JKEB COCCN1C2=C(C(=O)CCC2)C(c2cn(Cc3cccc(F)c3)c3ccccc23)C2=C1CCCC2=O 408896285 XKSDFAHMWURRQN-UHFFFAOYSA-N 498.598 5.889 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O 408903029 OBUHHFOGRLGBPU-MFKUBSTISA-N 491.478 5.096 30 40 JKEB COc1cccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)c1OCC(C)C 408912905 OPKWMKKPKRPVQE-CHNNLWIBSA-N 452.620 6.298 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 408915629 ZCDVMAUXZGFLLH-OQNHBUHUSA-N 461.543 6.567 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccccc1F 408931882 RNWGZCGFKOBECD-LQKURTRISA-N 454.929 5.654 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408940624 OIEUXSWJOKIIJI-UEWURZGNSA-N 450.582 7.146 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(Br)c(Br)o3)S2)c1C 408952167 KSRXPLVUZOYRHS-QPEQYQDCSA-N 456.159 5.313 30 40 JKEB Cc1cc(/C=N\c2cccc(I)c2)c(C)n1-c1ccc2ncccc2c1 408968176 WYLDRKIMTBIZOT-QFEZKATASA-N 451.311 5.998 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)C1=O 409000050 WVIRGIJSHUCDGM-JCMHNJIXSA-N 488.565 5.336 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 409066461 LGNVOECMYPOSJZ-AWQFTUOYSA-N 453.705 5.596 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OC)c1OCc1cccc(F)c1 409115050 IAJRNIJWWURUNO-UHFFFAOYSA-N 469.556 7.546 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 409200827 JJLHTMOUKKTYFB-RPPGKUMJSA-N 495.200 7.103 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)S/C1=N/c1ccc(F)cc1 409235090 NUKCCQJKMZCTQQ-UCGGZGCLSA-N 488.415 7.164 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1OC(C)C 409240697 UXZNDPGNWNYYAM-VCHYOVAHSA-N 451.375 5.989 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(OCC)c1OCc1ccccc1 409254200 VZDIWLSYIJXPIG-YZSQISJMSA-N 482.580 5.794 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(Br)s1 409286085 YNIGSQRLZCHLJY-UHFFFAOYSA-N 478.293 5.789 30 40 JKEB CCOc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409312990 AFTBHPIFQKQMLK-CYBMUJFWSA-N 492.801 5.615 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C2CCCC2)c1C 409322640 KGCAJBVMOUXBCV-HNNXBMFYSA-N 469.427 6.088 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1OCC 409334149 VPUPQRYBKZOTQI-CPNJWEJPSA-N 488.428 5.574 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1OCc1cccc2ccccc12 409404017 BKHXSOPYBYKTIT-AMIJONBRSA-N 456.929 5.213 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1Br 1531310097 QZMHBYXNGSXKBR-WSDLNYQXSA-N 463.173 5.146 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12 1531384947 OVMXWERYXQUDNS-FDAWAROLSA-N 499.530 5.857 30 40 JKEB C=C(C)[C@H]1C[C@@H]2c3ccc(OC)cc3CCC[C@@H]2O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037875589 VEFVQZFPXNHEKU-PMIMVTRFSA-N 486.992 5.963 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(CC)cc2)cc1OC 1077070 AATXTCNVLPMBCK-CHJDUVSTSA-N 468.597 6.636 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1Cl)c1ccc(F)cc1 1413449 AWFVGAYCJSZGQR-XMMPIXPASA-N 474.919 5.781 30 40 JKEB C=CCSc1nnc2c(n1)O[C@H](c1cccc(OC3CCCC3)c1)N(C(=O)CC)c1ccccc1-2 2122443 CQCGUQAEHDHYAJ-AREMUKBSSA-N 488.613 5.972 30 40 JKEB O=C1/C(=N\OCc2ccc(Cl)cc2Cl)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 3063852 PFOYZIQWJDLLAG-ANYBSYGZSA-N 479.285 6.480 30 40 JKEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C#N)cc2)NC(=S)N1Cc1ccc(C)cc1 3371830 PCVRFAJNZUUBJC-VWLOTQADSA-N 472.013 6.108 30 40 JKEB CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4043938 YRSVJHUGLSDJSY-AREMUKBSSA-N 464.650 6.013 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccc(C(C)C)cc2)no1 8996575 RQGVTPOLPTYQPW-VWLOTQADSA-N 452.510 6.043 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 9096112 RGZFREJEEMJRJV-CRYWSEDNSA-N 459.549 5.374 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312750 WNMGXYKVEGMYJI-UZTOHYMASA-N 467.565 5.912 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3cccc(F)c3)[nH]c(=O)c1[C@H]2c1ccc(F)cc1 9608856 GBKPSZPAJMBGGK-FQEVSTJZSA-N 479.552 5.541 30 40 JKEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C2(C#N)C#N)cc1OC 9761295 NRLAONONKFUPKH-PFBJBMPXSA-N 495.966 5.641 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)c4ccccc4C3=O)c2-c2ccccc2)cc1 9934898 CJNNXFBOXXIMQA-UHFFFAOYSA-N 495.578 7.673 30 40 JKEB COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1 12652367 IVLKWMOZVCUMGY-IPBJYNAHSA-N 476.576 6.862 30 40 JKEB CN(C)/C=C(/C=N/OCc1c(Cl)cccc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1 12861110 PZBUZKIJFANKBM-HKXUYBGJSA-N 461.176 5.887 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567209 MYTVNXGTSKSJQK-CRICUBBOSA-N 457.505 5.122 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccccc1 14067584 BVBKBTQGOISKNN-QGZVFWFLSA-N 479.675 5.780 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc2ccccc12 14134225 YOWACCJBEMSOTK-UHFFFAOYSA-N 486.641 6.359 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCC2)cc1 14605466 ACUBLVGLIJIIOC-NDEPHWFRSA-N 457.618 5.670 30 40 JKEB COC(=O)c1ccc(COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)c3ccc(Cl)cc3)cc2)cc1 15911965 DJALMUQCKHLOTG-XMMPIXPASA-N 490.943 5.216 30 40 JKEB CCOc1cc(/C=N/c2ccc(NC(=O)c3ccccc3)cc2)ccc1OCc1ccccc1 16689208 YTWSSUAZCNFMHK-TWKHWXDSSA-N 450.538 6.667 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 16732483 QJMTVRATVOHMDH-UKILVPOCSA-N 475.585 5.306 30 40 JKEB CN1C(=O)/C(=C\c2cccn2-c2ccc(Cl)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 17819981 MLXZIHNCYQSJOG-ACWMPWAISA-N 479.005 5.201 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)cc2)OCO4)cc1OC 18199973 MYWNWOQQDOIPQS-WHLCRQNOSA-N 469.537 5.699 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccco1)N(S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1N2 21722813 SPRZWIZESVTKMV-HSZRJFAPSA-N 454.935 5.302 30 40 JKEB CCOc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 21722937 AVMCLEJBKGXLJV-VWLOTQADSA-N 459.571 6.359 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(OC)cc1 21722961 UAJJDGYVIRNGTM-UZTOHYMASA-N 471.557 5.782 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C1=O)cn2C 28182485 NJZNQSGWKHTXQP-WKIKZPBSSA-N 453.538 6.307 30 40 JKEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cc(Cl)cc(Cl)c2)c1=O 28537899 OMOBMQNWNFMIHX-UHFFFAOYSA-N 479.389 5.184 30 40 JKEB 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]3C/C(=N\O)[C@]2(O)C1 34194393 QGVHVXRQEBXHEC-VNMHHIOPSA-N 475.714 6.594 30 40 JKEB biogenic,in-vitro N#Cc1cccc(Oc2ccc(C(=O)OCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)c1C#N 35140475 OQAVGXBFFIVENA-UHFFFAOYSA-N 491.459 6.280 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(Cl)cc2)cc1 78547315 CPZWJXWCHMUYME-QFIPXVFZSA-N 457.954 5.132 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC 86050955 MHXBHWLGRWOABW-UHFFFAOYSA-N 480.862 11.492 30 40 JKEB CCCCCCCCCCCCCCCCCCN/C=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O 97949467 ILMCAYTYQLWPHU-LCUIJRPUSA-N 497.724 7.313 30 40 JKEB CCCCCCCCCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 100141732 MHWNXOYFAGAANL-UHFFFAOYSA-N 472.654 7.673 30 40 JKEB CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1cccc2ccccc12 100261320 PJUGHYODYBOHAU-HMWBEYIWSA-N 458.370 5.737 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3cc(-c4ccccc4)nc4ccc5ccccc5c34)cc2)cc1 101674935 KHSGSPLXEVNCHF-QNKGDIEWSA-N 479.539 8.381 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc(C)c(C)s1 102862020 PHXZBIYZJOWGCX-LFVOPCPISA-N 454.935 5.048 30 40 JKEB CCCCN(CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1 112010237 KMHLNAYHHFCQPG-WNJJXGMVSA-N 498.639 5.497 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1 408538633 AUMYHCPHFRJECW-CJLVFECKSA-N 468.981 6.054 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3ccc(OC)c(OC)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408723637 YOXWLWRDZUFGAA-JVWAILMASA-N 473.554 6.716 30 40 JKEB COc1cc(C)c(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1C(C)C 408850414 NHPRRSNSLQBDJO-ZPBMXBNWSA-N 470.638 6.800 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2CC)cc(Cl)c1OCc1ccc(Cl)cc1 408858587 UFTJHLCYAGIIPL-FOKLQQMPSA-N 451.379 5.296 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCCC3)o2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408884937 WBDPNXIKAZXNAP-ZRGSSMLNSA-N 453.583 6.346 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 409083210 UWPFPZCXKBLSED-UWSVQNCHSA-N 491.613 6.819 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccccc2)c1 409144550 LOEWXVRIULABDU-LYOXXKGGSA-N 484.555 5.492 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O 409173834 KSKNDVKDEDBPQP-JVWAILMASA-N 476.557 6.527 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409217070 NSDWWEKCTXFSJP-KVSWJAHQSA-N 478.854 7.435 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(Br)s1 409293509 INEULLJIOFDUSJ-UHFFFAOYSA-N 450.317 5.516 30 40 JKEB CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409306022 OTDZLCVVJXVQAT-UHFFFAOYSA-N 488.887 5.652 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3ccccc3)o2)cc1C(C)C 409307330 UNOGOWVRQBVWEC-UHFFFAOYSA-N 477.564 6.646 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409347028 NBKPFVPCZDQUJH-DEOSSOPVSA-N 491.661 5.247 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409358831 GYPNHHRJLHAHPC-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2 2113610 HVRDZRLDSGMYDN-OAQYLSRUSA-N 499.390 5.032 30 40 JKEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 2187794 FDZCAUQHSISCTE-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB N#Cc1nc(-c2ccc(C#Cc3ccccc3)cc2)c(-c2ccc(C#Cc3ccccc3)cc2)nc1C#N 2309110 OARNSFJSEBCHBR-UHFFFAOYSA-N 482.546 6.354 30 40 JKEB COc1ccc(Oc2cccc3c2C(=O)/C(=C/c2ccc(Cl)cc2)[C@H]3c2ccccc2)cc1 3133457 NKNVKKVGVKNOII-XKGHIZKOSA-N 452.937 7.553 30 40 JKEB O=c1c2ccccc2nc(Sc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)n1-c1ccccc1 8442331 JITZWFUCMVQDRL-WGOQTCKBSA-N 483.509 5.484 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccccc1Cl 8820846 KTMKCNYSQMJODD-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB COc1ccccc1-c1cnnc(N/N=C/c2ccc(-c3cccc(Br)c3)o2)n1 8828990 RCFJOTXEXWEBHO-FSJBWODESA-N 450.296 5.016 30 40 JKEB CCCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3cccs3)N(CC)C2=O)ccc1OC 8834170 ATJXTGDWXCQHBE-HIZKOGFASA-N 494.660 5.007 30 40 JKEB CNc1nc(N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)nc(Nc2ccccc2)n1 8872122 CGSPZBIPGBQUMY-CCVNUDIWSA-N 477.931 5.474 30 40 JKEB C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1cccc(Oc2ccccc2)c1 8872371 UCIQKLOZYRBOBL-ZTKZIYFRSA-N 473.540 6.597 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 9067234 IJWSSEQNJALKRB-FQEVSTJZSA-N 452.304 5.129 30 40 JKEB C(=N/c1nc2c(s1)CCCCCCCCCC2)\Nc1nc2c(s1)CCCCCCCCCC2 9158110 LZYFXOWCYZOFAS-UHFFFAOYSA-N 486.795 8.810 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)c1ccco1)c1ccccc1N2 9264274 VGDZHSSBMFPEHJ-XHCCPWGMSA-N 450.494 6.087 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccnc2)cc1OC 9423177 JEZRWFOMBLHUHV-PIKZIKFNSA-N 492.579 5.551 30 40 JKEB O=C(Nc1ccccc1Cl)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2)S1 9428624 DVJTVARDCZOQOK-AOKXBXCXSA-N 481.980 5.682 30 40 JKEB N#CCSc1ccccc1NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1 9963876 VRTHLTUXVIDBPD-NBVRZTHBSA-N 452.532 5.225 30 40 JKEB COc1ccc(/N=C2/Sc3nc4c(C)cccc4cc3CN2Cc2ccccc2)c(OC)c1 12482471 LPLZUERVXYWPMV-BYYHNAKLSA-N 455.583 6.356 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N\c1cccc(C(=O)O)c1 12630251 VAPKXEONKHIFPA-XHFTXJRRSA-N 493.497 5.186 30 40 JKEB C=CCN(Cc1ccc(Br)s1)C(=O)c1ccc(OCc2c(C)noc2C)cc1 12686993 PVBDNKXRXYKZKC-UHFFFAOYSA-N 461.381 5.523 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(Cl)cc2)c1 13131927 KUWUYCRBXSUNMO-XOBRGWDASA-N 474.870 5.375 30 40 JKEB CC(C)(C)c1cc[n+](/C(C(=O)c2ccc3c(c2)OCCO3)=C(/S)Nc2ccccc2F)cc1 14359965 OPZUHXVLTVIKKT-UHFFFAOYSA-O 465.570 5.233 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)S2)c(C)c1 15018579 MDNBGVRBZQVVPI-MYYYXRDXSA-N 485.609 5.829 30 40 JKEB CCCCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 17164303 RWLPUEVBRHMPTK-KTOKKRGISA-N 456.611 7.454 30 40 JKEB COc1ccc(/C=N/c2ccc(C34C[C@H]5C[C@H](CC(c6ccccc6)(C5)C3)C4)cc2)c(OC)c1 17299460 XBZTZKPXJVVGHA-GSGLMFDHSA-N 451.610 7.244 30 40 JKEB CC1(C)[C@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@]1(C)C(=O)O 20551660 CDDDKEJJDCTFII-HQUHOLMRSA-N 457.368 5.665 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 33618418 MOXKTVMZSXNMTQ-FEGXYEMMSA-N 493.028 7.335 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Br)c(O)c([N+](=O)[O-])c1 33864514 KSUTUKXGSBAPFZ-SDQBBNPISA-N 489.134 5.261 30 40 JKEB COc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1 35671629 BYZSJHGAKFQFGD-HSZRJFAPSA-N 466.969 5.426 30 40 JKEB CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)CC3=CC(=O)[C@@H]12 40836617 QLFHDTVFRVKLCZ-ANGLHQKGSA-N 472.710 5.291 30 40 JKEB biogenic,in-vitro CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 59102820 SGUGBRCQTQUDQU-MHZLTWQESA-N 495.635 7.334 30 40 JKEB O=C1/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 59301801 SPLKAJFMRBJHAU-BIEDDHLVSA-N 484.024 6.803 30 40 JKEB N#Cc1c(N)nc2c(c1N)[C@H](c1ccccc1)C1=C(CCCC1=O)N2c1sc2c(c1C#N)CCCC2 66088217 KAADMPKHBFMBDW-JOCHJYFZSA-N 492.608 5.220 30 40 JKEB NC(/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\OC(=O)NC(Cl)=C(Cl)Cl 83328272 LSCMGXNHNNJXME-UPHRSURJSA-N 470.584 5.579 30 40 JKEB CCN/C(=N\C(c1ccccc1)c1ccccc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 100066378 GGADJIQXUQKJLU-XMMPIXPASA-N 487.625 5.206 30 40 JKEB CCCCCCCCCCCOCCOCCOCCOCCCCCCCCCCC 100076978 UFZVCWJKTKVKBC-UHFFFAOYSA-N 458.768 8.114 30 40 JKEB CCOc1cccc(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)c1O 100248104 WKWGDQOPYMNDNM-UVHMKAGCSA-N 480.280 7.115 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)cc1 102710694 LFCLULPTFCUJDX-IUKMQXEJSA-N 491.971 5.296 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3c(OC(C)C)ccc4ccccc34)C(=O)N2c2ccc(C)cc2)cc1 408534702 WCTPVTLQQAKVSM-ZDBHGGSHSA-N 492.644 8.052 30 40 JKEB COc1cc(/C=N\c2ccc(C)cc2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543153 PQSOXDICNAJTPV-FSGOGVSDSA-N 456.586 6.268 30 40 JKEB Cc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(C)n1-c1ccccc1 408589564 LXYSWRBHCMWUNP-UMZBCJRBSA-N 471.560 5.320 30 40 JKEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2s1 408751360 ZFPVQEOIFPSGHX-ROUUACIJSA-N 451.573 5.290 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N\c1ccccc1 408871803 XKNFYFMPZRAJNW-SZLYMPMWSA-N 471.420 6.337 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1c(C)cccc1C 408906357 IPXNUNHTDBETNA-WZNPNLAZSA-N 472.610 6.515 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3ccc(Br)cc3)C(=O)N2C)cc1 408907611 OARARJXJGBZJMO-WNIMSWJZSA-N 493.426 6.570 30 40 JKEB Cc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408946532 OZTJLAIEPCYCKR-OKCVXOCRSA-N 468.940 7.610 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(Br)c(Br)o3)S2)c1 408951203 IEPGHYOVFGAFET-QPEQYQDCSA-N 456.159 5.313 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCCC4)cc3)SC2=Nc2ccccc2)cc1 408961966 WCQAKEWGJVZWOQ-NMSBTPMHSA-N 469.610 6.100 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2Cl)C1=O 408996357 HSYXPWAYHLSOBE-KQWNVCNZSA-N 491.996 6.463 30 40 JKEB Cc1ccc2c(c1)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n2Cc1ccc(Cl)cc1 409033586 FRGNCPRORFRVBD-TWUOJQIPSA-N 479.827 6.674 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OCC 409066139 ASIWJXLLCQZFNK-UHFFFAOYSA-N 499.991 5.192 30 40 JKEB CCOC(=O)c1c(/N=C\c2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)sc2c1CCCC2 409066891 XCMSHJQYRYTBQC-ZMFRSBBQSA-N 471.962 6.254 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(CC)C1=O 409099758 LKSSAZJWTJNBJN-DMEHKQLVSA-N 472.010 5.199 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O 409142477 ADEJLCKIPNPQNV-RQZCQDPDSA-N 482.161 5.414 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 409201229 KSBKRQVXQCQKIX-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409202532 RAGSEFMDWWMMPC-RPPGKUMJSA-N 495.251 6.928 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(Cl)cc1Cl 409208749 DAYIUCFGFWAUNC-KKMKTNMSSA-N 493.228 7.711 30 40 JKEB COc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1 409215007 ZBZTWIHAEMGYRB-BRJLIKDPSA-N 493.170 6.689 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409234655 OMYQEVQFQDDLQH-CIAFOILYSA-N 489.399 6.002 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1cccc(C)c1 409238725 LSUNGLJJDIPYPI-ZVHZXABRSA-N 479.001 6.436 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1 409277865 BJVUMDQOHJQWHA-UHFFFAOYSA-N 463.379 5.572 30 40 JKEB C#CCOc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409283575 QZSMRLAPDSFHFM-UHFFFAOYSA-N 469.500 5.857 30 40 JKEB CCOC(=O)Cn1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409287856 ABKYBJQIXOWZDL-UHFFFAOYSA-N 490.519 5.210 30 40 JKEB Cc1ccc(-n2cccc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1C 409289955 JECUKNOUCHGSEW-UHFFFAOYSA-N 458.521 6.099 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(C)(C)C 409303617 HNZFOXXZJPPUBL-UHFFFAOYSA-N 499.453 5.656 30 40 JKEB COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@H](CC(=O)O)c3ccc4ncccc4c3)C2=O)c(OC)c1 604405921 WYIDPPIGZAAGEX-CWOJIVPFSA-N 497.503 5.180 30 40 JKEB biogenic O=[N+]([O-])c1cc(Br)c(O)c(C=[N+]([O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 1083148671 FZVWVPINDNFBMY-UHFFFAOYSA-N 473.123 5.361 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531092112 VCABLIMMSJVBMR-MXAYSNPKSA-N 474.786 5.557 30 40 JKEB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1Cl 1440524 AOZGTDBHNGMBBT-DCBAJMHUSA-N 481.980 5.948 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 2072146 SPSACZOTSDPBHK-AFMDSPMNSA-N 479.548 5.158 30 40 JKEB O=[N+]([O-])c1ccc2nc(Sc3ccc(/C=N/c4ccc5ccccc5c4)cc3[N+](=O)[O-])sc2c1 2181702 HCNZBKOIHOXVMV-AFUMVMLFSA-N 486.534 7.168 30 40 JKEB CC(C)(C)c1ccc(C(=O)Nc2ccc(-n3c(N)c(C#N)c4nc5ccccc5nc43)cc2)cc1 2402157 MTUJNPOQXPVXKU-UHFFFAOYSA-N 460.541 5.577 30 40 JKEB N#Cc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1 3222406 YQKVAJUXAUIAQK-UHFFFAOYSA-N 469.957 5.916 30 40 JKEB NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 3253495 FESIRFVQDUWUEH-UHFFFAOYSA-N 496.570 5.426 30 40 JKEB COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)C3=C2c2ccccc2C3=O)cc1 6077088 RWCYQWCSTNVWQC-SANMLTNESA-N 461.561 6.550 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 6197662 VZWAGRHAVHUPEK-OIIQBSKFSA-N 473.613 5.961 30 40 JKEB N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 8871145 VNGZRLOISOGXRV-DEOSSOPVSA-N 468.601 5.572 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 9333778 UOLHIKPFKDFHAF-HXUWFJFHSA-N 496.997 6.193 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccccc1Cl 9973294 DVNFZSPGMMZBRC-UHFFFAOYSA-N 483.745 6.153 30 40 JKEB O=C1/C(=C\Nc2cccc(C(F)(F)F)c2)S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 11024181 GPAZYJJTWQRHKZ-FYJGNVAPSA-N 492.906 5.845 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccn2c1C(=O)c1ccc(F)cc1 12617005 TUVIQKTXNJAXQH-VFLNYLIXSA-N 484.409 5.991 30 40 JKEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2nc3ccccc3s2)cc1OC 12773460 OKNXEGGLJFQHGK-SJFMBGHLSA-N 464.587 5.091 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(Cl)ccc1OC 13286481 IEZGOXAFNICMGX-QUOYTPRUSA-N 461.996 5.351 30 40 JKEB Cc1noc2c1[C@@H](c1cccc(Br)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 13551746 KYHPNKZXQOFJLB-YCRPNKLZSA-N 451.320 5.409 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 13881368 MKWBKTNNYMUMAJ-KHKDSSGWSA-N 451.567 5.209 30 40 JKEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)c1 16806202 JICWFQHVJSSBHU-AREMUKBSSA-N 478.633 5.566 30 40 JKEB Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(N(C)C)cc3)C3=C2CC(C)(C)CC3=O)cc1 39388778 JRJFIMROLNRZBH-UHFFFAOYSA-N 482.668 6.951 30 40 JKEB CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)N(C)C2=S)cc1 39556748 GHJBRRAQGHELCP-YUMHPJSZSA-N 492.604 5.564 30 40 JKEB CCCCCCCCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 98009038 HAVKFUJAFZKXGH-DEOSSOPVSA-N 458.624 5.218 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc(I)c3)c2C)cc1 100212091 LOTRJJLBNDGDDV-ZVHZXABRSA-N 472.326 5.626 30 40 JKEB CCOC(=O)CC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 100366465 JKJGEDWLVPLFJQ-ZOEMQCIHSA-N 498.660 5.392 30 40 JKEB Clc1ccc(/C=N\N=C(N/N=C\c2ccc(Cl)cc2)N/N=C\c2ccc(Cl)cc2)cc1 100930571 ZDJVRDNJLXZODS-BBROENKCSA-N 471.779 5.584 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 102369337 HMEAAQVTTGFBDC-SBXHHDGASA-N 460.530 5.520 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102862625 QEUBWQWBBAINCA-MRJHHRETSA-N 497.345 5.161 30 40 JKEB COc1ccc(/N=C2\S/C(=C/c3ccc(Cl)cc3)C(=O)N2[C@@H]2CCCc3ccccc32)cc1 102925439 QPYWRAJQPTVZRA-FMYIAUOBSA-N 475.013 7.030 30 40 JKEB C=C1C[C@H]2[C@@H]3C[C@@H]4OC(C)(C)O[C@@]4(C(=O)/C=C/c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 118936718 OQULFLVTKZQDJS-QQMNYTKQSA-N 486.652 6.467 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 408728567 OWPMCPKOOIKPKM-GSOMZCBDSA-N 478.379 5.528 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cccc(Oc2ccccc2)c1 408755195 ZHVNAAWBVZWXKR-UDWIEESQSA-N 496.342 6.041 30 40 JKEB O=C1NC(=Nc2cccc([N+](=O)[O-])c2)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408820314 WUCXCPROYXFXDL-ZDLGFXPLSA-N 469.862 5.098 30 40 JKEB CCCCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408877759 WWDULCVXZACVRU-QLCDENDOSA-N 498.692 8.201 30 40 JKEB O=C1C(=Cc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)c2ccccc21 408912647 RKQHCQZTFNWGDM-UHFFFAOYSA-N 454.265 5.943 30 40 JKEB COc1ccc(CN2C(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)S/C2=N/c2ccccc2)cc1 408919271 VRHCTZZRNRZANZ-MNKDUVCHSA-N 489.509 5.136 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCc1ccccc1F 408931343 KHMOXUBMEVEJCV-LQKURTRISA-N 499.380 5.763 30 40 JKEB COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1Br 408944229 UCQNVMMHURIODE-GSBUYOBVSA-N 459.387 7.035 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409063383 BAELJJTZAIZPHV-WOJGMQOQSA-N 464.768 5.904 30 40 JKEB CC(C)Oc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@@H](C(C)(C)C)C2 409078566 IRXSNKRIENTCJP-FPBZBRPHSA-N 478.658 6.960 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c2C#N)C1 409081451 PGIIVJZAPBESFQ-HWDKICEFSA-N 467.978 7.343 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 409103962 HXSVMQGDXFQDMX-FYJGNVAPSA-N 490.408 6.532 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N/c1ccc(C)c(C)c1 409153882 NWJCHKZGIXSBEP-YZFSDQBZSA-N 495.442 7.258 30 40 JKEB Cc1ccc(Cn2cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c3ccccc32)cc1 409248609 LNUVHGHTWKJZDJ-AFUMVMLFSA-N 472.013 6.851 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc(Cl)c1O 409353113 GVVSDYFKNZELPL-FJEPWZHXSA-N 456.929 7.220 30 40 JKEB O=C1C=Cc2ccccc2/C1=C/C=C1/Oc2ccc3ccccc3c2C=C1C(=O)c1ccccc1 409415740 YPZPMEPZKJQBBS-INORDBDISA-N 452.509 7.062 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1Cl 2167279 VSLNGBCPKOHOAQ-FFWUMEPTSA-N 475.353 5.026 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 2185714 LDJJEZPXSWMYLV-AFMDSPMNSA-N 496.434 6.841 30 40 JKEB C=CCn1c(SCc2ccc(-c3ccc(Br)cc3)o2)nnc1-c1ccncc1 2623426 OUDSXZWLVBIEOU-UHFFFAOYSA-N 453.365 5.841 30 40 JKEB Cc1cc(C)c2oc(-c3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)ccc3O)nc2c1 3032229 PVQZVZKRQIQBOJ-YSURURNPSA-N 482.290 5.944 30 40 JKEB CCOC(=O)c1c(N/C(S)=C(/C(=O)c2ccc(OC)cc2)[n+]2ccccc2)sc2c1CCCC2 3261651 MYVLELCHTHBSQE-UHFFFAOYSA-O 495.646 5.151 30 40 JKEB CCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC 3623243 WNMXIOPERNGVGC-LJAQVGFWSA-N 469.581 6.863 30 40 JKEB CCOC(=O)c1sc(N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)nc1C 3961737 KKFPSJDTAJQMPY-WYMPLXKRSA-N 459.955 5.315 30 40 JKEB O=C(Nc1ccc(Br)cc1C(F)(F)F)O/N=C(\c1ccccc1)[C@H](O)c1ccccc1 5639617 BOTAWOQEJNHGFN-WDMWBOBFSA-N 493.279 6.154 30 40 JKEB COc1ccc(/C=C\C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 5808960 APGCCQBKJYTXGG-SDXDJHTJSA-N 477.589 6.876 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CCC2 6162082 GRUHLNLWKAYZGU-SANMLTNESA-N 460.574 5.481 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccc(Cl)cc31)CCCC2 8415717 GKARRFORFGPGDW-UHFFFAOYSA-N 464.015 6.407 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)c1n[nH]c(-c2ccccc2Cl)n1 8443710 XAOAHPGTFGFWHY-UHFFFAOYSA-N 468.107 7.380 30 40 JKEB CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)CC1 8984434 HNXGIBAVAOOHCN-AWSUPERCSA-N 459.597 5.649 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc(Cl)c3)sc2c1 9045032 KHCLWXODYVZZRY-OAQYLSRUSA-N 494.956 6.033 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(Cl)cc1 9506912 CHKOLRWKFHWOJI-VWLOTQADSA-N 491.971 5.452 30 40 JKEB C=CCn1c(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)nnc1-c1ccoc1C 9640484 DHYKADHUZIMBKJ-UHFFFAOYSA-N 465.604 5.271 30 40 JKEB Clc1ccc(CN/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1 10118722 WHKPKBGVXBQUDJ-MUFRIFMGSA-N 479.805 6.958 30 40 JKEB Cc1cc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c(C)n1-c1ccccc1 12524033 DESDQYJGNWFPMI-LGJNPRDNSA-N 458.780 6.310 30 40 JKEB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2[C@H]2CCCC[C@@H]2C)cc1 12641591 RXFCJJLHEUHROV-IXFSTUDKSA-N 475.618 5.696 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 12644236 GIXGMDZAIJGHJH-ONNFQVAWSA-N 491.496 5.344 30 40 JKEB C=CCn1c(SCc2c(C(=O)OCC)oc3ccccc23)nnc1[C@H]1COc2ccccc2O1 12781269 DFOPSMYTRMCQSF-OAQYLSRUSA-N 477.542 5.192 30 40 JKEB COc1ccc(C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)cc1Br 12811165 RMPQZGFYSTXWSU-CMDGGOBGSA-N 475.339 5.634 30 40 JKEB N#CN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O 13573650 PRZUTHRWCCOEMZ-NRFANRHFSA-N 476.945 5.256 30 40 JKEB C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O 15149223 DIKMWTRJIZQJMY-CYFREDJKSA-N 461.650 5.195 30 40 JKEB biogenic,in-vitro COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2cc(Cl)ccc2C)NC1=O 18254927 GCVARVZTROLMBT-NHDPSOOVSA-N 457.983 5.157 30 40 JKEB CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN(Cc3ccccc3)Cc3ccccc3)CC[C@@H]21 20111568 FICLHMZQURYKDA-LVCXIWIQSA-N 465.637 6.790 30 40 JKEB biogenic CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26459016 FHDMXZGKAUOHJS-RUZDIDTESA-N 493.531 5.775 30 40 JKEB CCC(=O)C1=C(c2ccc3c(c2)CCCC3)N(C(=O)CC)n2c(nnc2-c2ccc(C)cc2)S1 27526421 NYSGHAZCTBVQOJ-UHFFFAOYSA-N 472.614 5.461 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)o1 59566815 YDDLYBROMFFXOT-ZDLGFXPLSA-N 474.325 6.362 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCc1ccccc1-3 97951046 XXJAHIYNDQEHJX-UHFFFAOYSA-N 474.695 7.584 30 40 JKEB CCCCCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2)S/C1=N\c1ccccc1 97960246 NSBWKSWUZURLPD-WNMDNWPKSA-N 451.636 5.338 30 40 JKEB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 100061004 LNJAXPFFMNHUMP-PDPQZYGGSA-N 486.571 5.664 30 40 JKEB CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(-c4nc5ccc(C)cc5s4)cc3)c3cc(C)cc1c32 100417554 ARWIVEMBNMEGDF-QCWLDUFUSA-N 463.606 7.243 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(F)cc3)c2-c2ccccc2)cc1 100477775 ARZNZUHZBRIBOR-AJBULDERSA-N 461.496 7.609 30 40 JKEB C/C(=N/c1ccc(F)c(Cl)c1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 100716172 FZTMBKLMYLASBT-MWYAZZEHSA-N 454.836 5.727 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)c2ccc(Br)cc2)S/C1=N/c1ccc(Cl)cc1 100912638 PXPFDGBCNFGCGE-FKNXBIFSSA-N 463.784 5.493 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(Br)ccc2O)sc2c1CCN(Cc1ccccc1)C2 101206662 OBRHGWACSDMRTO-ZMFRSBBQSA-N 499.430 5.702 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 102880160 UQACDYIHDLLJON-MOBKVPTQSA-N 462.571 5.518 30 40 JKEB CCCCCCCCOC(=O)[C@@H](C)OC(=O)CCC(=O)O[C@H](C)C(=O)OCCCCCCCC 104049848 WYULLQCMLGOUFW-FGZHOGPDSA-N 486.646 5.437 30 40 JKEB Cc1cc(Cl)c(O)c(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 109503038 VMDWEPMCTJQURU-YSURURNPSA-N 457.711 6.381 30 40 JKEB CCCCN(CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1F 112009652 QVLUVRLSWSGFQR-WNJJXGMVSA-N 482.640 5.797 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccccc1Cl 139104988 AEVIKGKPOAHPTI-UHFFFAOYSA-N 487.040 6.995 30 40 JKEB C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257555484 UMTABACRBSGXGK-ACOCVXCHSA-N 458.727 6.517 30 40 JKEB biogenic,in-vitro CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=NO)C3=O 263595043 DCXLPAQDVMWNSP-ODQUJAPNSA-N 485.709 6.357 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4cccc(Br)c4)NC3=O)o2)cc1 408739968 CCAUIPZOYBADBZ-MOSHPQCFSA-N 497.370 5.777 30 40 JKEB C#CCOc1c(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)cc(Br)cc1OC 408813200 ORLDLJJJIYNRGG-MFOYZWKCSA-N 477.767 5.015 30 40 JKEB COc1ccc(C)cc1/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1 408837118 YZCBSCCWXNJLGP-RDRPBHBLSA-N 488.609 6.047 30 40 JKEB COc1cc(Br)c(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1OC 408856447 KDUBDWLCTUCRKN-IUXPMGMMSA-N 467.772 5.320 30 40 JKEB O=C1/C(=C/c2ccc3[nH]c4ccccc4c3c2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408885264 YSFGZANWVFHJOM-ZHRGSJJVSA-N 469.585 7.397 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1cccc(C)c1 408909763 IKBLFIQGNSFOFM-CFRMEGHHSA-N 470.323 5.699 30 40 JKEB Cc1ccc(Sc2oc(/C=N/c3ccc(Cl)c([N+](=O)[O-])c3)cc2Br)cc1 408914738 YTHLBPKWOJCPCQ-UFFVCSGVSA-N 451.729 6.814 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 408917386 SMKCTZQRHCEPJE-CMQHSBSCSA-N 497.576 6.220 30 40 JKEB CC[C@@H](C)Oc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408931188 IEITYQKYFIYWJE-DTVDJLOLSA-N 494.373 5.064 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc(OCc4cccc(F)c4)cc3)cc1)N2 408941249 OZZGYHRZQIPBTC-XNQIOBIHSA-N 488.606 8.290 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(Cl)cc1 408944759 UZWXEWPRFBNJCV-LZYBPNLTSA-N 450.716 5.396 30 40 JKEB Cc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)c(C)n1-c1sc2c(c1C#N)CCCC2 408969874 WBQZOQVNULKNFK-MOSHPQCFSA-N 494.542 6.255 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1cccc(C)c1 409049318 ZAFWSOBHNNMMET-BMWVXGTQSA-N 472.788 5.950 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc([N+](=O)[O-])c1O 409080105 LEIJSIPUYOULEY-XQGMVTDFSA-N 461.927 5.222 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1ccc(F)cc1 409081101 OPHFQMBPAPNPID-CHHVJCJISA-N 469.104 5.246 30 40 JKEB O=C1CCCC2=C1C(c1cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c1)C1=C(CCCC1=O)O2 409085946 PGWGVDLDCZNOPI-UHFFFAOYSA-N 476.441 5.423 30 40 JKEB CCN1C(=O)[C@H](Cc2ccccc2OCc2ccccc2Cl)S/C1=N/c1ccc(OC)cc1 409149484 HOFQRXJWHQEMPJ-HZNCDDNJSA-N 481.017 6.122 30 40 JKEB COC(=O)c1ccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1Cl 409186407 BSNHPZLAKLOWMR-LGJNPRDNSA-N 453.878 5.163 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409202702 TWMGSLXXSSMGNR-ZVHZXABRSA-N 455.308 6.086 30 40 JKEB CCOc1cc(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409276360 QDQMUYZAKUHIBN-UHFFFAOYSA-N 486.410 5.445 30 40 JKEB CC(C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409288534 AVAMCZXVUITYPS-UHFFFAOYSA-N 458.389 6.420 30 40 JKEB Cc1sc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c(C#N)c1C 409291763 BTFWFVQFFTZWKJ-UHFFFAOYSA-N 494.418 5.307 30 40 JKEB N#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl 409293162 XCKSTHJYROSNBJ-UHFFFAOYSA-N 489.318 5.901 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)cc1 409311966 IGKRZDIPBPAFEO-JKSUJKDBSA-N 456.384 5.732 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O 781272 LEDDDFCOFVEANL-GYCJOSAFSA-N 475.566 5.088 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 781273 LEDDDFCOFVEANL-VOIUYBSRSA-N 475.566 5.088 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(Cl)c2)cc1OC 863415 QQDHVQDHDXBCAJ-AFMDSPMNSA-N 496.003 5.670 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@@H]2C)C3=O)cc1 2138294 MVOWDVGRPYHNQK-IOFNULOHSA-N 454.478 5.376 30 40 JKEB biogenic COc1ccc(C(=O)N[C@H](Nc2sc3c(c2C#N)CCCC3)C(Cl)(Cl)Cl)cc1 3066910 FNRWEDSSNRUKAB-GOSISDBHSA-N 458.798 5.045 30 40 JKEB COc1cc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)ccc1OCc1cccc(C(F)(F)F)c1 3347412 PGTDTDRYITUIJU-IPPBACCNSA-N 498.530 6.405 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2Br)o1)c1cccc(Cl)c1 3415021 ZVYVYNKRYRVFHO-UHFFFAOYSA-N 477.771 5.191 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C(C)=O)cc2)c1 3479776 YUBNZBUXIAKCBG-UHFFFAOYSA-N 498.988 5.185 30 40 JKEB N#Cc1ccc(OCCSCCCCCCCCCCSCCOc2ccc(C#N)cc2)cc1 5811728 OBLSUCCAFJPIGO-UHFFFAOYSA-N 496.742 7.475 30 40 JKEB O=S(=O)(/N=C(/Nc1ccc(SC(F)F)cc1)c1ccccc1Cl)c1cccs1 6189794 XABATNZOBKFSJF-UHFFFAOYSA-N 458.964 5.964 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1cccc(Br)c1 8386057 BBEGBWBZYANSGX-UHFFFAOYSA-N 455.324 6.755 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2cc(Cl)cc(OC)c2O)C(=O)N1c1ccccc1CC 8430643 UNPUFMNZAUGNNX-GDXYPYGWSA-N 493.028 6.988 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 8743909 CVZAUKPGAXXSEW-NRFANRHFSA-N 460.580 6.012 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 9020020 GRKTZGJJWPTPPP-MUUNZHRXSA-N 490.559 5.748 30 40 JKEB CCc1ccc(N/N=C(/C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 9075746 QQGIHDHBPALRDW-IMRQLAEWSA-N 479.359 5.581 30 40 JKEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc2ccccc2c1 9261373 ZHXMKGVUYIODJX-UHFFFAOYSA-N 484.625 5.806 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1 9264259 QOJRDPWSGANIPM-SMSORMJASA-N 490.559 6.503 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Br)c2)cc1 9271450 QBWJLQDMBDUGMX-IBGZPJMESA-N 483.387 5.614 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(Cl)c(Cl)c3)sc2c1 9339992 KCZVQGXUYHSSAH-FQEVSTJZSA-N 499.375 6.596 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2C)cc1OC 9546515 NXTNRTFJWFGPKK-HMILPKGGSA-N 465.553 5.778 30 40 JKEB CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 9846418 PNYGOMCYAGWSIO-SYYSWTDVSA-N 493.551 5.865 30 40 JKEB CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccco3)C4=O)c2c1 11869400 PWRMBBZMNXZSDR-QQXSKIMKSA-N 492.483 6.927 30 40 JKEB biogenic CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3c(Cl)cccc3Cl)S2)cc1 12042411 WDZBOEGHXKIZGZ-BBMHEYIBSA-N 450.391 5.337 30 40 JKEB N#Cc1ccc(OS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 12957404 XXJHPKXXVBFRHI-UHFFFAOYSA-N 454.813 5.185 30 40 JKEB Cc1cc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n2c(nc3ccccc32)c1C#N 14357463 PRQIFGGTOUBUPO-AWYKWWOESA-N 458.631 5.481 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCCC)cc2)cc1 16734891 YBZFYACCWYQKTC-RUZDIDTESA-N 473.525 5.412 30 40 JKEB COc1cc(/C=C/c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc(OC)c1OC 16768467 KMYMMAJMEYTPPY-MDZDMXLPSA-N 459.546 5.202 30 40 JKEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(Cl)cc2)C2=C1CCCC2=O 19890671 NSDLOOWTKMAZRP-UHFFFAOYSA-N 491.971 5.417 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 20327198 QSERJCOBHXNJRK-DCFHFQCYSA-N 490.644 5.444 30 40 JKEB COc1cc(/C=N/Nc2ccc(Cl)c(Cl)c2)ccc1OS(=O)(=O)c1cc(C)ccc1C 25395103 GHYJLLNTTCIMAZ-DHRITJCHSA-N 479.385 5.833 30 40 JKEB O=C1CN(Cc2ccccc2)[C@H](c2cccc3ccccc23)N1/N=C/c1cccc2ccccc12 25868938 RFYFVZQEWSAIEX-SQROEYPTSA-N 455.561 6.370 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(C(=O)O)c(Cl)c3)c2C)cc1 59249701 LQBFLXLHCIPOKK-JFLMPSFJSA-N 452.938 6.153 30 40 JKEB CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C 72332856 QXSNOJKVEVATLM-ZDPPFPNDSA-N 455.727 7.707 30 40 JKEB C=CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)SC1=S 83297780 WEGXEYSMHQPRFY-KEBDBYFISA-N 459.423 6.384 30 40 JKEB Cc1ccc2oc(SCc3noc(CCC(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)n3)nc2c1 95481921 KLLVBUXVCYZZPR-AWEZNQCLSA-N 493.614 5.441 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc3nc(SCc4cc(Cl)ccc4Cl)sc3c2)cc1 100478846 HBPGADSLZTVXKP-BHGWPJFGSA-N 474.394 7.554 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1Cl)c1ccco1 102413369 BTTXEGCZCKAIMJ-LSFURLLWSA-N 498.558 6.167 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1 102490336 ZGJAUSMKQOILCD-WOOAAIBNSA-N 466.515 5.132 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102508163 LREIKPQMWGBXQI-NXLSWJSLSA-N 486.568 6.494 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C 102691776 ZVHXAPAIBGDCNP-LFVOPCPISA-N 494.569 5.063 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C)o3)cc2)c1 102698984 WDRABGFJKMCAKC-UUALVTFQSA-N 494.547 5.492 30 40 JKEB O=C1/C(=C\c2ccc(Br)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1c1ccccc1 102827008 SKPUXMZRYFTDNK-YPLVZBJRSA-N 496.817 6.614 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 102964292 LNXYVRKONSXUKZ-XDXGNBCUSA-N 498.701 6.407 30 40 JKEB CC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 103029168 YOGQHUMCTCFWDO-MWFTZXFNSA-N 490.606 5.028 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 104105136 LFYLSCXJLMIIKK-JBCNATCCSA-N 482.414 5.548 30 40 JKEB O=C(CO/N=C\c1cc(Br)ccc1OCc1ccccc1F)Nc1ccccc1 107608940 ASYMAEZQXASXKO-MXAYSNPKSA-N 457.299 5.156 30 40 JKEB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)[nH]2)c1 216027601 ZYYJSMSEPNTQKU-INIZCTEOSA-N 465.648 5.595 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCC(=O)O)[C@@]1(C)CC3=O 263599827 JIKRXLHICUVFAL-IFOGBLMYSA-N 486.649 5.526 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1F 408531279 LOKWYBRZDNKDMK-IWIPYMOSSA-N 462.546 6.003 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(F)cc1 408847972 OQSQYFNAUUVHSN-GATIEOLUSA-N 489.301 5.315 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccccc1Cl 408851809 GIEXKTZZFXLQQW-UHFFFAOYSA-N 497.772 6.543 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc(Cl)c1OCC 408894760 FRRXUUGVRVDZCX-UHFFFAOYSA-N 488.024 5.587 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3cc4c(cc3Cl)OCO4)S/C2=N/c2ccccc2)cc1 408916493 DLYRLMXYCSIOKC-XJBVQPGTSA-N 492.940 5.571 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 408940215 NQYQLOTWNNPBMS-ILAONYIHSA-N 454.573 7.429 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)S/C1=N\c1ccccc1 408941609 WKXJXPVNWKHRQZ-ZXQIJLNISA-N 496.972 5.939 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408942219 YFHBRGJMKLLKQO-XOQBKMFYSA-N 452.598 7.370 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1ccc(Br)cc1 408954788 VCAUKJNGCKHXOK-XOLKAKTPSA-N 482.403 5.872 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1C 408962705 JLMDAQMIVQXBJK-WSDLNYQXSA-N 451.979 5.956 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408964418 GUHCXTKFLLHLGL-CPNJWEJPSA-N 489.391 5.313 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OC(C)C 408965324 KFBRQOGITDMWLR-LICLKQGHSA-N 485.820 6.724 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccc(C)cc2)C1=O 408996617 JHYPNJNWJRAAOQ-ULJHMMPZSA-N 471.578 6.118 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409014517 PZNADHVMEWCNKK-HAFIMRKLSA-N 495.597 5.926 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N\c1ccc(C(=O)O)cc1 409060790 VZAHEWZGLGBUGQ-DXNZBDRBSA-N 476.510 5.055 30 40 JKEB CC(C)Oc1ccc(Cl)cc1/C=N/c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409088258 WLWYTXRJFLBGJM-UVHMKAGCSA-N 456.995 6.341 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2cccc4ccccc24)c2ccccc12)[C@@H]1C[C@@H]31 409178722 MTTZOTPDYBXWHT-WFKQVWRSSA-N 471.560 5.230 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(C)(C)C)c1 409284097 KTYACNLUGVHPEN-UHFFFAOYSA-N 456.384 5.590 30 40 JKEB Cc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC#N 409287076 SCZGOGKVCXWZNQ-UHFFFAOYSA-N 476.378 5.125 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1C 409313695 PEXGLDFIMRVDFE-QGZVFWFLSA-N 481.438 5.853 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(F)c1 409403299 HXZVGLIRXLETOY-UHFFFAOYSA-N 494.482 5.572 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)o1 409408221 WYWODUVGUPQQDZ-UHFFFAOYSA-N 466.453 5.123 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC)CC[C@]4(C)[C@@H]3CC[C@]12C 504153078 RYQULPXHTIMWNN-MHQDZQGGSA-N 456.755 9.028 30 40 JKEB CCN(CC)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 844254 CWHBUALGZFESHF-HHHXNRCGSA-N 458.602 5.287 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccs2)cc1OC 870741 KYNSYPWNZAXRMM-QYBDOPJKSA-N 481.614 5.326 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3Cl)nc1N2 1283760 MTMHLBUMIPKBPR-FQEVSTJZSA-N 467.938 5.154 30 40 JKEB N#Cc1cc2cc3c(cc2nc1SCC(=O)N1c2ccccc2Sc2ccccc21)OCO3 1355162 SCYMHKGMRWRTLM-UHFFFAOYSA-N 469.547 5.757 30 40 JKEB CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Br)c3O)cc2)CC1 4109405 JBSKYFMWDYUARL-ZVHZXABRSA-N 464.791 5.007 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccc(F)cc1 4196386 HNKLNSDZADXJBE-JJFYIABZSA-N 471.347 6.505 30 40 JKEB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 6075548 VHGSPYQCEZTKLU-UHFFFAOYSA-N 452.605 5.577 30 40 JKEB aggregator CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC 8384219 KCBMUNNTQFGYET-HSZRJFAPSA-N 481.570 5.697 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O 8400784 VMDBQACZVCZSAE-KEBDBYFISA-N 464.886 5.406 30 40 JKEB O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 8408158 QQMFREJKLIYYHY-FUQOYWQNSA-N 481.533 6.659 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 9045871 RFKBMZBHDYUKBO-HXUWFJFHSA-N 466.440 5.497 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)S/C2=N\c2ccccc2)cc1 9311637 CTYOOOIXGSZLPO-SVKHOINDSA-N 493.928 5.751 30 40 JKEB O=c1oc2ccc(Br)cc2cc1-c1cnc(N/N=C/c2ccc([N+](=O)[O-])cc2)s1 9553363 HWXGWCVYSXYVCL-LSFURLLWSA-N 471.292 5.033 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)n(Cc2ccco2)c1C 9641902 IMEHILPZMBDIIK-UHFFFAOYSA-N 478.603 5.004 30 40 JKEB O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 9762869 ZFGDGXWKUYITRK-XOFWUJAUSA-N 463.990 5.543 30 40 JKEB CN(c1ccccc1)c1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1 9925867 LPKHGPLROZIUNI-UHFFFAOYSA-N 473.613 6.941 30 40 JKEB Cc1nnc(Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)c(C#N)c1C 12528474 FQSACFCDPXAYRI-UHFFFAOYSA-N 457.950 5.499 30 40 JKEB Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc2c(c1)OCO2 12652856 AYFWDOCIEMSDEK-YRNVUSSQSA-N 472.338 6.598 30 40 JKEB biogenic N#CCC1=C(c2ccccc2)N(Cc2ccccc2)C[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 13617513 GAAKXEADJLUSGG-CONSDPRKSA-N 468.600 7.110 30 40 JKEB C=CCNC(=S)N1C(CNc2ccc(Cl)cc2)=NC2=C(c3ccc(C)cc3)CCCCN21 16769708 JZRVPAMJIIRWLZ-UHFFFAOYSA-N 466.054 5.605 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(CCOC)C3=O)o2)cc1 17155033 WACVNANQQMROHZ-KFLOGIKRSA-N 476.554 5.374 30 40 JKEB C/C=C\C=N\N(c1nnc(-c2ccccc2)c(-c2ccccc2)n1)S(=O)(=O)c1ccc(C)cc1 17210788 HXOVZCHMWNKXFV-KNMHVSTOSA-N 469.570 5.271 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OCC#N 17749934 DEYRKCZRLPIKAU-OGLMXYFKSA-N 465.619 5.741 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)F)c2)nc1N1CCCCC1 20218945 NWMDUHSNUJOOQU-UHFFFAOYSA-N 476.329 7.603 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1 20230284 QEAXTOVJSUFXHC-RUZDIDTESA-N 464.606 5.129 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1C(c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 22572390 DYONAYFGVIMQGC-DHIUTWEWSA-N 463.552 6.314 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccccc1Cl 28615355 CKCNRFRYIYNYPH-MUDXAEFUSA-N 478.470 7.158 30 40 JKEB Cc1ccc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])cc1 32117150 RYKBEVSJJIITMA-ZNUIVASASA-N 489.666 7.889 30 40 JKEB C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 38841357 FMTPULGTIHBJRT-BBRBLNSOSA-N 484.677 6.074 30 40 JKEB biogenic O=C1/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 59248015 ZNJRYGVMOMCUES-ULVCWHGLSA-N 455.970 6.939 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1 102590472 WUAAGWFSKWBAIR-YDJIHCHBSA-N 459.370 5.610 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 102771498 QYCZYEHRMLCEJE-YVMOQHDASA-N 497.576 5.258 30 40 JKEB CCCCCCCOC(=O)c1cc2cc([C@@H](CC)[C@H](CC)c3ccc(O)cc3)ccc2oc1=O 104274843 DGIMEBHEEHARSG-JWQCQUIFSA-N 464.602 7.313 30 40 JKEB CC(C)[Si](C(C)C)(C(C)C)n1cc(B2OC(C)(C)C(C)(C)O2)c2cc(Br)cnc21 199595062 GMVXKPUTHFIIAG-UHFFFAOYSA-N 479.344 6.122 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 226662670 XOEFHDXZUDPHKM-UWRLZLOYSA-N 492.575 5.205 30 40 JKEB C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(OC(F)(F)F)cc3)C[C@H]12 253497859 SUURMYYZEKZULM-JNLIKFQSSA-N 462.552 6.551 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 408576566 WZNACDWZDMHWQW-UHFFFAOYSA-N 455.510 5.182 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4ccccc4)o3)c2C#N)C1 408582666 OQMMJOSDJVSVKH-QGZVFWFLSA-N 480.659 5.865 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N[C@@H](C)c1ccccc1 408594690 JRQCISWTMBIDAR-IBGZPJMESA-N 458.587 5.166 30 40 JKEB C=CCN(C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 408735914 YJDXFKBFOYQISQ-UHFFFAOYSA-N 456.549 7.188 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)S2)cc1 408743708 XPAHECYCBYLSKK-HYARGMPZSA-N 451.979 6.038 30 40 JKEB COc1ccc(/N=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)o2)cc1 408811703 LUHBWVSUOHNZIL-MTDXEUNCSA-N 474.582 5.738 30 40 JKEB CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1Cl 409046346 KCXVCABXNDRZIN-UHFFFAOYSA-N 490.471 7.098 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CC(C)(C)CC2=O 409047302 TZGBMALZXJIHIO-UHFFFAOYSA-N 476.444 6.795 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(N4CCCCC4)cc3)c2C(=O)Nc2ccccc2)C1 409061735 GYPDRJFESNSULI-ICWYPFNYSA-N 499.724 7.892 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccccc1Cl 409077733 GQHDAZAEAAYLHT-UNOMPAQXSA-N 468.336 6.316 30 40 JKEB COC(=O)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409085978 UFBJBTRFBKRUNR-NFBCLFKXSA-N 478.614 5.959 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)ccc1OCc1ccccc1Cl 409100408 VTVAZAXJDSXEQV-FOKLQQMPSA-N 461.703 5.431 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OCc1ccc(Br)cc1 409118719 PXCGDRUJNMHKPC-UHFFFAOYSA-N 466.419 6.994 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409132273 ZSVHSNNROJKLIO-HMMYKYKNSA-N 486.387 5.139 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccc(F)cc1 409173260 HZSOJQUFYAPIJA-QFEZKATASA-N 488.540 5.912 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 409189792 STNHJWWMTHQINI-YBFXNURJSA-N 461.345 5.222 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1C[C@H]1CCCO1 409206242 NIOXBKZCIWXSNZ-ANEAMSMQSA-N 463.647 6.221 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)cc1 409207871 BTRHMAKWTVQIFT-HZHRSRAPSA-N 460.349 5.366 30 40 JKEB Cc1cccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)c1C 409216475 LMMMYHHUXVSTOD-KKMKTNMSSA-N 493.279 7.536 30 40 JKEB Cc1cccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)c1 409260327 OQWRSBAWYGRYGW-UHFFFAOYSA-N 457.526 5.141 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2)o1 409282957 PSMMKYFAIXXBKH-UHFFFAOYSA-N 470.754 6.078 30 40 JKEB CCOc1ccc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)c(OCC)c1 409340978 BRPGLJYETYONCS-BIZUNTBRSA-N 464.565 7.650 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409363535 UIFPXVQBUCRMAZ-UHFFFAOYSA-N 460.628 5.782 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4OC)cc3)c3ccccc32)o1 409389480 BGIKCWJNAXURRT-OCSSWDANSA-N 480.520 6.621 30 40 JKEB N#Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1S(=O)(=O)c1ccc(Cl)cc1 1404357 DINCHROZVVPUGH-UHFFFAOYSA-N 465.745 5.604 30 40 JKEB O=C(/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1)c1ccccc1 2225554 KXHSBZYYINRIJD-BUXPZJOUSA-N 453.350 6.311 30 40 JKEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)c1 2434748 IDPSONIGFGSMGT-OKCVXOCRSA-N 497.624 5.622 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)cc1 6246210 KIYMAQPTXWDWRH-OAQYLSRUSA-N 463.606 7.023 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8440092 IYDYBDFPVWRZSW-MHZLTWQESA-N 483.608 6.204 30 40 JKEB Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1 8683109 ATCSREXWLVRFDT-UHFFFAOYSA-N 468.629 5.093 30 40 JKEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3cc(C(=O)c4ccccc4)ccc3N2C(C)=O)cc1OC 8916609 LQLYQZOLCGRQDM-LJAQVGFWSA-N 496.563 5.462 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)o1 8919855 BWGOQNGZBLOTTI-IBGZPJMESA-N 468.893 5.773 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@H]3c2cccnc2)cc1 8964788 UMIGXZBJCSTTLB-CHJDUVSTSA-N 481.596 6.037 30 40 JKEB biogenic CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8996479 AWPJJKUOQWZVJV-HSZRJFAPSA-N 472.566 6.358 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 9008433 UZLWULDQUMQALC-QFIPXVFZSA-N 486.549 5.405 30 40 JKEB Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc2ncccc2c1 9427440 SMVFYYLXUOAJLA-GXDHUFHOSA-N 479.377 7.417 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2F)C1=O)Nc1ccccc1F 9846495 MYMIOJVHLBEGMJ-DCBAJMHUSA-N 483.515 5.307 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2c(C)cc(C)cc2Cl)c1 10223446 SGMZNFMEQAJNDT-UHFFFAOYSA-N 489.424 6.244 30 40 JKEB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCC5)c3N2)cc1 12847750 RVLGBTZAZJAPMG-PKOBYXMFSA-N 487.507 5.226 30 40 JKEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/C(c3ccccc3)c3ccccc3)S2)cc1 13424082 VMOGFJWZFGZFQS-LKIAPMPTSA-N 487.625 5.523 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 14008696 YOOXEOQKTGSTSX-GZTJUZNOSA-N 459.314 5.584 30 40 JKEB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)c(C)c1 14272828 OAEWKFNLOSIGTG-UHFFFAOYSA-N 456.525 5.147 30 40 JKEB COc1ccc(Br)c(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)c1 15016267 KOBWRMOICBLHNU-NVNXTCNLSA-N 457.271 5.368 30 40 JKEB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@@]3(CC[C@@H]21)[C@H]1C(=O)C(Cl)=CC(=O)[C@H]41 16039974 RBMXOEUCEBPGAY-ZNZVRXOESA-N 459.026 5.491 30 40 JKEB biogenic CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OC)c1 16736890 OWBNKLKDRZONGK-VWLOTQADSA-N 482.621 5.467 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 16751183 RZTLYRDDEUWGCZ-AREMUKBSSA-N 467.521 5.154 30 40 JKEB O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@@H](O)c3ccc(Cl)cc3Cl)c(O)nc2c1 18129391 HITDSWDYKXJLFC-UEKFQANFSA-N 484.299 5.100 30 40 JKEB O=C(/N=C1\C(=O)C2(CCCCC2)[C@]2(N=C(c3ccccc3)OC2=O)C12CCCCC2)c1ccccc1 18169723 AHZUHPIPRNAPTQ-CXIIUYSVSA-N 482.580 5.494 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18196965 VBXUEUJHBAUCQS-OYLFLEFRSA-N 451.975 6.377 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OCc1ccccc1 20932652 VBMYZEXOOWBHPO-AFUMVMLFSA-N 495.402 5.840 30 40 JKEB CCc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(C)cc2)cc1 21775340 YWMWUULHRXRVMJ-RUZDIDTESA-N 454.574 5.664 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccc(Br)cc1 21927496 ZQIGKICWNUUZJR-UHFFFAOYSA-N 471.424 5.495 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccc(Cl)cc4)c3C)C1=O)cn2C 28182483 GSNRXPGITHZQKL-ROTLSHHCSA-N 459.929 6.344 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 32623145 QMCGSMCWXQFTJN-DEOSSOPVSA-N 480.992 5.288 30 40 JKEB CCCOc1cc(Br)c(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 34856131 WXEHIOBARHFHBX-UHFFFAOYSA-N 461.352 5.375 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)N1c1c(C)cccc1C 55009885 LVZKJPBNMPFPSB-VATQQEKKSA-N 486.593 6.192 30 40 JKEB Fc1ccccc1COc1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 59418341 XUTCSGFIUVUMSC-NDZAJKAJSA-N 497.578 5.770 30 40 JKEB Cc1ccccc1/C=C/C(=O)c1c(-c2ccccc2)c2cc(Br)ccc2n(C)c1=O 69351375 FMCJAFOCJVRCOX-NTCAYCPXSA-N 458.355 6.173 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC 86050812 BAIGIFRMHRSNIM-UHFFFAOYSA-N 452.808 10.712 30 40 JKEB CCCCCCCCN1C(=O)N(c2ccc(C)cc2)[C@H](N(O)C(=O)Nc2ccc(C)cc2)C1(C)C 97951539 TWTSTJKYKYGKGJ-RUZDIDTESA-N 480.653 6.934 30 40 JKEB COc1ccccc1/N=c1\scc(-c2cccc(Br)c2)n1/N=C(\C)c1ccncc1 100901496 IAXFNOGILIWSFH-AQLJARLFSA-N 479.403 5.887 30 40 JKEB CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCC 100924674 ADQKZYZYKNLDQT-UHFFFAOYSA-N 462.712 5.807 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102866402 SQYBUNUHMAZTQM-WOOAAIBNSA-N 450.903 5.477 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 102879222 SESQIHYRGRFSCT-LFVOPCPISA-N 450.516 5.432 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC 408537873 HSEQHUUJIHLOAK-OQKWZONESA-N 482.552 5.630 30 40 JKEB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 408576684 YPFPXOJHEVFFMP-UHFFFAOYSA-N 490.353 5.546 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 408594581 IQESPJUKSKRVFH-UHFFFAOYSA-N 482.968 5.720 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OCc1ccccc1Cl 408737010 GLNYPJQKHFFPQL-CCVNUDIWSA-N 498.435 7.541 30 40 JKEB Cc1cc(Br)ccc1/N=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 408740148 IWQOKRQYUZBPBC-RUMWWMSVSA-N 491.432 8.633 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(C(=O)O)c(Cl)c3)c2C)ccc1I 408769136 OSCWCBYLPIUXFO-BHGWPJFGSA-N 492.744 6.109 30 40 JKEB C#CCOc1c(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(Br)cc1OC 408877292 UGZYWJQAUWQZLT-ZDLGFXPLSA-N 491.794 5.323 30 40 JKEB CC(C)N1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccccc1 408906008 ADCQVEOHQWTXDC-GIEPNVOJSA-N 451.595 6.702 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1c[nH]c2ccc(Br)cc12 408967624 WFIZVACUYANRRB-GIDUJCDVSA-N 467.175 6.129 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(C(C)C)c(OC)cc2C)C1=O 409008178 VVJXUCNCYJBDLX-HMAPJEAMSA-N 479.598 5.297 30 40 JKEB CCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409147106 WGIUEQRNCHNVSC-JCFCWHHUSA-N 485.653 6.639 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2cccc(Cl)c2C)cc1 409202817 SQCALMCMTSSLIW-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)S/C1=N/c1ccc(F)cc1 409246254 HBZJSKRJOWNDAI-DZHGSHHNSA-N 465.344 5.229 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccccc1OCc1ccccc1 409278748 GQMGSSIFTTUVKS-UHFFFAOYSA-N 471.516 6.271 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(C3CCCC3)c2C)cc1C(C)C 409286422 YRFWQODFBJSRKX-UHFFFAOYSA-N 496.655 6.920 30 40 JKEB C=CCOc1cccc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)c1 409334303 WSLHQHBTCHXACQ-LICLKQGHSA-N 466.809 6.073 30 40 JKEB C[C@H](CCc1ccc(Cl)cc1)/N=C1/NCCCCCCOc2ccccc2Oc2ncccc21 643569074 KOYHXZGBHCOGCE-OAQYLSRUSA-N 478.036 6.838 30 40 JKEB C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 1531275219 HVRCYTAOAAVDBO-WJGWSCHNSA-N 498.421 5.691 30 40 JKEB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 1008372 ZVDYCBBFROOIMI-PDESAOGPSA-N 486.549 5.278 30 40 JKEB COc1cc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccccc2)cc(OC)c1OC 1780556 ZISNVADHLPNAQY-WGOQTCKBSA-N 460.559 5.145 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc(C)c(C)c2c1=O 2403886 CXJZGKGXYBPLOE-UHFFFAOYSA-N 454.404 5.298 30 40 JKEB Cc1ccc(C)c(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2ccccc2Cl)c1 2645990 UNRZPYKZUZERHS-XMMPIXPASA-N 468.026 5.351 30 40 JKEB CC1(C)CC(=O)c2c(nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)c2-c2ccccc2)C1 2889272 RVXBUWTULIYKRS-UHFFFAOYSA-N 460.986 6.404 30 40 JKEB CCc1ccccc1/N=C(\O)c1ccc(F)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c1 3022654 ACEHGYHZGQNNEO-UHFFFAOYSA-N 495.620 5.152 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)cc2Cl)c1Sc1ccccc1 3052420 ITKUBVYBVMLJFU-KIBLKLHPSA-N 460.308 6.448 30 40 JKEB O=C(NC1c2ccccc2-c2ccccc21)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 8427302 WZNRQJBRUSRYDS-UHFFFAOYSA-N 489.284 5.771 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 8441106 SGXIDSZXSQMALI-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CCC(Cc3ccccc3)CC2)cc1 9308519 BGGFIAFSTGGSAV-UHFFFAOYSA-N 484.647 7.026 30 40 JKEB C=CCSc1nc2c(c3c(c(=S)n2-c2ccccc2)COC(C)(C)C3)c(=N)n1-c1ccccc1 9353367 JWIULVDRFKGQIZ-UHFFFAOYSA-N 486.666 6.155 30 40 JKEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccc(F)cc3)C2=O)cc1OC 9510100 VTCUPUJOERRELY-PNJMJVHGSA-N 493.560 5.003 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1 9775637 XZHSEMCVBKYYOI-UHFFFAOYSA-N 478.007 7.369 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1 9934366 DSNXBFFWWZYSJQ-URAOTHONSA-N 498.579 5.633 30 40 JKEB Cc1csc(SCc2ccccc2C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1 12931566 IYKMRJZQSUNXSB-CQSZACIVSA-N 497.667 5.597 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C)cc1C 13286183 CZSCGWDMFGQOAW-JXAXBCJLSA-N 458.052 6.731 30 40 JKEB N#Cc1c(-c2cccc(F)c2)cc(-c2ccc(Cl)cc2)nc1Sc1ncccc1[N+](=O)[O-] 13575931 WQPWWUPLYZCBJH-UHFFFAOYSA-N 462.893 6.534 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C)c1C 14134209 FEQMRMOYIFATJW-UHFFFAOYSA-N 464.635 5.823 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Cl)c1OCC(=O)O 14408533 SAZSYCDGYFMCLP-FJEPWZHXSA-N 486.911 6.361 30 40 JKEB c1ccc(-c2cc3ccccc3n2C[C@H](CN(c2ccccc2)c2ccccc2)OC[C@H]2CO2)cc1 16492855 RAXSXZWSSVQMFN-KYJUHHDHSA-N 474.604 6.931 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccncc2)cc1 16735030 YOMZWZSMIRASDT-VWLOTQADSA-N 474.532 5.568 30 40 JKEB Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccccc1 23989401 MVEFOPVUURGVIS-UHFFFAOYSA-N 489.626 5.438 30 40 JKEB CC(C)c1ccc(-c2csc(NC(=O)C3CCN(/C=C/C(=O)C(F)(F)F)CC3)n2)cc1 24979639 BYNPLDNKJDHGAG-FMIVXFBMSA-N 451.514 5.229 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 59223939 KDXXIDMEVMMERA-ZVHZXABRSA-N 489.553 5.691 30 40 JKEB CCCCCCCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 97951378 NMMVOJHWZLIEQN-XMMPIXPASA-N 499.652 5.916 30 40 JKEB C/C(=N\c1ccc(Cl)cc1Cl)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 100700393 BETYOXJNJZIAOI-YCPBAFNGSA-N 471.291 6.242 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5cccc(C#N)c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118928636 WIRZOMNTRKYXIQ-IVFUUCCDSA-N 473.769 8.428 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609305 NBYMYOUPDJRGDD-AAHBDLHMSA-N 488.800 8.891 30 40 JKEB CCCCCCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 408540134 NMWICCODDPMJPE-XQXTYOBTSA-N 491.056 8.108 30 40 JKEB C=CCn1c(C)c(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)c2ccccc21 408632551 RFRUZGCDQIOBTK-BKUYFWCQSA-N 480.977 5.801 30 40 JKEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(Br)c3)S2)cc1 408783858 RUNXOFWOJBCHQD-ZZODWALSSA-N 478.799 5.167 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc3ccccc3c2)S/C1=N/c1ccc(C(=O)O)cc1 408793740 GDEVHWHCFYJOTI-RTJRSLRCSA-N 494.572 6.351 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 408861812 ATQWAOZYUDILOX-XKZIYDEJSA-N 452.938 6.258 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccccc2OCc2ccccc2)S/C1=N\c1ccccc1 408877953 YVOHQXMPEJVMDD-QHAGULBHSA-N 482.649 7.448 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OC(=O)c2cccc(F)c2)c1 408892075 ARIQFNDCHNSVOA-NDENLUEZSA-N 452.894 5.590 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCc1cccc(Cl)c1 408900275 UOUABXBBZFUNTO-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB CCCN1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1 408908315 RJLVXDKUTUACTH-UINIZAEWSA-N 473.554 6.188 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc(Cl)c1O 408912938 OSBDHOFPFOMDHU-KIZKDISCSA-N 479.001 6.557 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc(Br)c1O 408937678 JJCUGLOBQSBTSO-WJDUCIJSSA-N 475.386 6.740 30 40 JKEB CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccccc4CC)c3C)C(=O)N2C)cc1 408966826 NRFYPIZXYFYLRC-KSVGNYRWSA-N 487.625 6.067 30 40 JKEB C#CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCCCC2 409019035 VKEPAOWECIEBGP-VUTHCHCSSA-N 456.611 6.730 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=N/c2ccc([N+](=O)[O-])cc2)cc1 409041880 KMPYKUJJSZGRAX-FSJBWODESA-N 465.314 5.728 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409046371 KHLMXJXELVILKQ-LICLKQGHSA-N 452.746 5.895 30 40 JKEB COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1F 409135927 WNHRHPQQYWPXEC-XKZIYDEJSA-N 496.947 5.467 30 40 JKEB C#CCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 409211009 LRJPYXHYPKZOLX-LICLKQGHSA-N 495.725 5.198 30 40 JKEB C=CCOc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409297603 LSNJGHQHYIQRMF-UHFFFAOYSA-N 466.379 5.654 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)CC 409326496 LAASGIMRXFOTGX-AWEZNQCLSA-N 487.354 5.079 30 40 JKEB Cc1ccc(Cn2cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)cc1 409402740 JDOHNUVBEMJNPQ-UHFFFAOYSA-N 468.560 6.257 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC 409403469 IDRVMSZBPWWIKB-GOSISDBHSA-N 486.528 5.430 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C 409404765 LZCRISUKZAQOAZ-UHFFFAOYSA-N 482.971 6.015 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccc(C)cc1 949838 PNTWSSZNAGOZKK-UHFFFAOYSA-N 479.606 5.357 30 40 JKEB CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(C)n1 985527 OOSFQCUDCMJFRJ-UHFFFAOYSA-N 457.618 6.102 30 40 JKEB CCCCCCCCCCOC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2062981 PEZGZGHOQHBHKX-PAIGMYNKSA-N 473.613 5.563 30 40 JKEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 2069400 SPYULRYHFYKXJW-HHHXNRCGSA-N 487.596 5.607 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 2083617 MNCPLWCTAJFJJF-XMMPIXPASA-N 494.429 5.839 30 40 JKEB COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1 2188702 AXWHZSSEJXDUGJ-RPPGKUMJSA-N 485.993 6.579 30 40 JKEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCC(=O)c3ccc(Cl)cc3)ccc2C1=O 2363239 LXLDVBXOWSRYBM-REWBEUJESA-N 458.897 5.925 30 40 JKEB N#CCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)c1ccc(F)cc1 2623359 CPVMWDBQSUTXGZ-UHFFFAOYSA-N 492.963 5.217 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccc(F)cc1 2624646 PKKKPUPUDCQXDO-UHFFFAOYSA-N 475.524 5.251 30 40 JKEB O=C(Oc1cccc(/C=N/c2ccc3c4c(cccc24)CC3)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3113299 NKWMKUFCYVJFDO-JFLMPSFJSA-N 467.437 5.725 30 40 JKEB N#Cc1c(SCc2ccccc2)cc(SCc2ccccc2)cc1SCc1ccccc1 3665306 WLMKQOLZEZOZEL-UHFFFAOYSA-N 469.700 8.435 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2ccccc2Cl)c1C#N 6246097 UPZQAMDOQBVNKP-UHFFFAOYSA-N 456.998 7.550 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 6473920 YQDKGDBGLROBBO-OLILMLBXSA-N 484.527 5.591 30 40 JKEB CCCCCCCCCCCCCCCCCCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 8383631 DUONLWRUAVBSBM-UHFFFAOYSA-N 477.801 9.379 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 8427007 QTLDGIPKMAFINZ-UHFFFAOYSA-N 465.550 6.255 30 40 JKEB Clc1ccc2nc(N/N=C/c3cc4c(cc3Br)OCCO4)nc(-c3ccccc3)c2c1 8435138 UZGPSEDBPLCYPV-LGJNPRDNSA-N 495.764 5.930 30 40 JKEB N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCCC2)cc1 8687966 YQMFTBGZOULHIX-UHFFFAOYSA-N 495.004 5.255 30 40 JKEB aggregator C=CCn1c(S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1-c1ccncc1 8825049 CQFDZNDXKNLWNC-OAQYLSRUSA-N 496.423 6.305 30 40 JKEB Cc1sc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C#N)c1C 8896313 QVHATEOFMIMVFC-VMPITWQZSA-N 476.410 6.330 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@@H]1[C@@H](c1ccccc1)C(C#N)C#N 8916150 URNZCJCKIPIAAL-SFTDATJTSA-N 490.386 5.358 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 9007532 BCRXAFKPFIYIHG-IBGZPJMESA-N 497.414 5.986 30 40 JKEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)n1 9008786 AWJUNLCKTSHNJU-DEOSSOPVSA-N 468.534 6.027 30 40 JKEB O=[N+]([O-])c1ccc(Cn2cc(/C=N/NCc3c(Cl)cccc3Cl)c3ccccc32)cc1 9197743 JWMSJTXEAHDGDV-RPPGKUMJSA-N 453.329 6.028 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(SCc3c(Cl)cccc3Cl)s2)n1 9222595 HWGORVLDKRLGOT-JTQLQIEISA-N 487.484 5.871 30 40 JKEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Br)cc2)cc1 9380583 SBELFZXIIRHTAT-OAQYLSRUSA-N 493.313 5.449 30 40 JKEB C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9492340 LTEOBLMDDHKLRV-NRFANRHFSA-N 499.640 5.042 30 40 JKEB COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)ccc1OCc1ccccc1 11690605 DOVQQILHVLSGKT-MKFKGKHESA-N 487.625 5.562 30 40 JKEB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1 12683614 VZQQBBKUZHTDGY-UHFFFAOYSA-N 497.576 5.215 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C#N)C1 12860466 RIRPMPUOFDOBQH-QGZVFWFLSA-N 466.607 5.922 30 40 JKEB COc1ccc(/N=c2\scc(-c3ccccc3)n2/N=C/c2cccc(OCc3ccccc3)c2)cc1 13109817 SMUJGBMFAAEWDZ-KGPJJDNOSA-N 491.616 6.919 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)cc1 16956755 BXIZWWAZIJBOLW-NRFANRHFSA-N 466.306 5.680 30 40 JKEB CCOC(=O)c1ccc(/N=C(\C)c2c(-c3ccccc3)[nH]n(-c3nc4ccccc4s3)c2=O)cc1 18116429 MNMOSUOTEUVISZ-OGLMXYFKSA-N 482.565 5.760 30 40 JKEB CCCOc1c(Br)cc(Br)cc1/C=N/c1sc2c(c1C#N)CCCC2 18996975 DORGIMVFIFPATP-FOKLQQMPSA-N 482.241 6.563 30 40 JKEB COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(-c4ccccc4)cc3)c2C#N)cc1 19900939 KROXRGNJLYLFJU-UHFFFAOYSA-N 476.561 5.725 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O 20418790 LJXCRDCSVBVMEV-QHCPKHFHSA-N 451.482 5.110 30 40 JKEB CC1=C(C(=O)OC2C3CC4CC(C3)CC2C4)[C@H](/C=C/c2ccccc2)C2=C(N1)c1ccccc1C2=O 20568862 SQHFKKVTFKZBGW-JEMCGZQASA-N 477.604 6.169 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1ccc(Br)cc1 20761631 QKKXJCXKKIAWEU-CVKSISIWSA-N 469.379 5.559 30 40 JKEB N#Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)oc(-c2ccccc2)c1-c1ccccc1 21005968 NHWZUUDAZIABHB-UHFFFAOYSA-N 454.529 7.256 30 40 JKEB Cc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c1C 21722737 KOJKTYUDIHORCE-MHZLTWQESA-N 457.599 5.984 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1 25181816 YKPZXZHUUODLTM-RUZDIDTESA-N 484.587 5.835 30 40 JKEB CC1(C)/C(=C/C=C2\C=C(Br)C=C([N+](=O)[O-])C2=O)N(Cc2ccccc2)c2ccccc21 33368759 WLDMOGXSEYHHOU-INYCJDRUSA-N 477.358 5.817 30 40 JKEB COc1ccc2[nH]cc(CCNC[C@H](O)Cn3cc(/C=C/C(=O)c4ccccc4)c4ccccc43)c2c1 33434116 NTTZOXUEAFJPFP-MYILAFDMSA-N 493.607 5.221 30 40 JKEB Cc1ccc(COc2ccc(/C=C3/S/C(=N/c4ccc5ccccc5c4)NC3=O)cc2)cc1 35645085 FIXUTTOWMIEHBD-WGOQTCKBSA-N 450.563 6.619 30 40 JKEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 59444856 RRUZBVZXVIOHRM-HYARGMPZSA-N 458.470 5.349 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3ccccc3[N+](=O)[O-])nc2-c2ccc(Cl)cc2)cc1 59463730 BCSQJWUGUVAZTG-ZMOGYAJESA-N 464.890 6.698 30 40 JKEB N#Cc1cccc(CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccc3c(c2)OCO3)c1 67259807 NTXJVAVECWBTPI-UHFFFAOYSA-N 467.506 5.084 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc5ccccc5c4)c3C)C(=O)N=C2S1 97964956 BYAQZLVVNKPBEM-FBJHWAPASA-N 497.668 7.227 30 40 JKEB CCCCCCCCCCCCSc1nc([N+](=O)[O-])nn1C(c1ccccc1)c1ccccc1 97965962 VGVHOXFGBPFLFL-UHFFFAOYSA-N 480.678 7.837 30 40 JKEB Cc1cc(/N=C2/C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)ccc1Br 100101031 FYPUUDCUBHIFGJ-AZPGRJICSA-N 489.417 5.005 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@@]1(c3ccccc3)C[C@@H](c3ccccc3)C=C(c3ccccc3)N21 100707914 SXLNDPHCVCMBHL-ZICQEUGDSA-N 489.622 8.051 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1cccc(C(C)=O)c1 101613950 BFUUYAHMMMUDMC-YJOHERITSA-N 458.008 5.927 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1 102484889 MGQOZXCIOSANFS-ONQGDUAMSA-N 495.531 5.495 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(F)c(Cl)c2)c2nc3ccccc3nc12 102818138 GAWVSQOOVNRVJH-UHFFFAOYSA-N 482.987 6.856 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102865789 YUSQYFIADFMSHU-MOBKVPTQSA-N 472.566 6.122 30 40 JKEB C/C(=N/Nc1ccccc1)[C@@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104295936 CKJYYVNDXWHQBU-IMENKUDBSA-N 455.558 5.296 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccccc1OCC 104364856 IYTPDOLENOXBQK-JVCXMKTPSA-N 475.787 8.145 30 40 JKEB CC(=O)Nc1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 140884779 JUZOWUQAWBFRTJ-YDZHTSKRSA-N 457.315 5.408 30 40 JKEB C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C 169748442 SFEUTIOWNUGQMZ-QPRYIITQSA-N 468.766 8.596 30 40 JKEB Cc1ccc(/N=N/c2ccc(O)c(C=Nc3cccc(-c4nc5cc(C)c(C)cc5o4)c3)c2)cc1C 257345396 DABUZDUOEYOZIN-KHYIPCOHSA-N 474.564 8.600 30 40 JKEB C[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3\SC(=Nc4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21 260568014 NBOLHNRYOPNGTP-HIEKKTARSA-N 490.673 5.479 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)cc1Cl 408739000 RANIKPADUZYJLP-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)S2)cc1 408743130 UUUQZISIRZBVFH-XDHOZWIPSA-N 459.354 6.544 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC#N 408857347 GBDQWUFEJHIVFN-JOSMFYORSA-N 465.550 5.673 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1cccc(Cl)c1 408886640 HTOUWTXVUIYVNP-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB Cn1cc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408888614 XWHONNKSIKIIAA-UHFFFAOYSA-N 492.663 7.064 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2CC)N(C2CCCCC2)C1=O 408913273 PSEQSKAZTUCIHF-FHANCIAUSA-N 484.665 7.738 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Br)cc3)C(=O)N2C2CCCCC2)cc1 408915338 XQKKHJIDPOMPCW-DBSKITMISA-N 455.421 6.694 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3cc(Cl)c(O)c(Br)c3)C(=O)N2C)cccc1C(=O)O 408934677 MEFNDRRWSBDBOP-FYTCVGLNSA-N 481.755 5.049 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(-c4cc5ccccc5o4)cc3)c2C)c1 408964267 COJOMXGPDJMKSI-ZCTHSVRISA-N 462.549 7.435 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3F)cc2)C1=O 408995250 BDJRAZDRBITANX-KQWNVCNZSA-N 475.541 5.948 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc(Br)c(Sc4ccccc4)o3)C(=O)N2C)cc1 408997580 NGHUNRMCLLSWCV-ZZSQQICMSA-N 485.428 6.736 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4cc(C)cc(C)c4)NC3=O)c3ccccc32)c1 408999071 RHWWTGSRKHUOMK-YSMPRRRNSA-N 451.595 6.506 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2c(OCC)ccc3ccc(OCC)cc23)C1=O 409001063 GHZNCAJGUMGIJO-ULJHMMPZSA-N 489.593 6.181 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409010890 GCRWJCVHCNLAQW-ORVWWNJKSA-N 492.870 6.573 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(O)cc3)C(=O)N2Cc2ccco2)cc1 409015763 FGCMHLGLLGBWOA-GCNWNYGFSA-N 471.538 5.589 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)c2C#N)C1 409081812 LCKDAFSVEZZEMI-JHUOEDMDSA-N 473.598 7.009 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409146374 SNWZEJOMOZFGGA-LDADJPATSA-N 466.397 5.639 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(OCCOc4ccccc4)cc3)c2C#N)C1 409202199 PYSFXPQUYUYGHC-QYJXRTEHSA-N 458.627 6.979 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=N/c3cccc(Cl)c3C)cc2Cl)cc1 409214181 RMTKXHWAPQEHGJ-BRJLIKDPSA-N 468.789 6.782 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 409215918 GLVUPJMSFWEVJJ-ZEGANACSSA-N 450.435 6.490 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(C)(C)C 409278775 GSOMSJCVHMUJDU-UHFFFAOYSA-N 482.024 6.413 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(Cl)c1 409314005 QCYAXQOEQZEORZ-HNNXBMFYSA-N 490.829 6.215 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(C)c2)[C@H](C)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037874727 ACTVVVDJFXYIAM-MPWBWRNSSA-N 471.037 7.235 30 40 JKEB CCOc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCc2ccccc2)ccc1O 702439 WCICRUJLGJSUNZ-SANMLTNESA-N 471.553 5.229 30 40 JKEB CC[C@@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccco4)cc(C(F)(F)F)n3)c2C#N)C1 902272 MKDPAUUDNOTYDG-GFCCVEGCSA-N 492.548 5.934 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccccc1Cl 2077228 AQCWNYAXKLESER-AFUMVMLFSA-N 479.385 5.284 30 40 JKEB CC(=O)c1ccc(/N=C/c2c(O)c(I)cc3oc4c(c23)CCCC4)cc1 2758392 HDZNWTSCNKRFCD-FOKLQQMPSA-N 459.283 5.575 30 40 JKEB N#C[C@@H](c1nc2ccccc2nc1Oc1cccc2ccccc12)S(=O)(=O)c1ccccc1 3146879 YTQZTASPTBBQKB-DEOSSOPVSA-N 451.507 5.614 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccccc1F 3322715 KQBJHYSUXPNTLQ-CQSZACIVSA-N 467.595 5.059 30 40 JKEB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2Sc2ccccc2C#N)c2ccccc2)c1 3336632 YUTYNKYESRAOQY-MHZLTWQESA-N 494.572 6.255 30 40 JKEB COCc1cc(C)nc(N/N=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)c1C#N 6177742 YGLYVELPQVFKJV-OKCVXOCRSA-N 466.541 5.595 30 40 JKEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Br)s2)C2=C(CC(C)(C)CC2=O)N1 8440140 ABNRVJKBCAEBES-HXUWFJFHSA-N 472.408 5.148 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 8821045 SRBCHHGOSQXVJO-VCHYOVAHSA-N 494.197 6.908 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9076453 WCUWFJPXCWAMIV-QFIPXVFZSA-N 460.486 5.264 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9282343 VDFRNHZRLXFZOW-RUZDIDTESA-N 472.541 5.046 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(F)cc2)cc1 9514071 GXEOHWSJAVCQQL-PIIWDFAUSA-N 456.517 5.755 30 40 JKEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)cc1 11692152 YJFIKGLNMLNULA-WSFYNJOLSA-N 473.960 5.692 30 40 JKEB N#Cc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\C2CCCCC2)cc1 12311992 AGBQTPWOLIGXGZ-NJMPVNFASA-N 452.530 5.805 30 40 JKEB O=C(/C=C/c1ccccc1)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 12375757 IDPBRNJOTKVING-SAPNQHFASA-N 472.500 5.636 30 40 JKEB O=C(CN1C(=O)/C(=N\Nc2cccc(C(F)(F)F)c2)c2cc(Cl)ccc21)Nc1ccc(F)cc1 12558827 QJIXDYBWSZLRLW-YQYKVWLJSA-N 490.844 5.299 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 12872023 LHVOTBCQBLBMAB-DVEJKXESSA-N 482.705 6.709 30 40 JKEB biogenic COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OC)c(Br)c2)ccc1O 13477983 FIEIGONTKPAVSB-ZMOGYAJESA-N 452.308 5.237 30 40 JKEB Cc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)c1 13941892 YOAPOTCOWBBICC-SBGXGKRISA-N 461.562 5.337 30 40 JKEB N#CC1(C#N)[C@H](c2cccs2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@H]21 16034572 UKRNUAJXZWEDEO-XHJQHXCISA-N 465.622 5.935 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 20175981 PCQOJRMYBGNARD-HAHDFKILSA-N 475.526 5.464 30 40 JKEB CCN1C/C(=C/c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1 25157585 BGDMTTQJFJNYNB-BUOZRGFLSA-N 461.197 5.583 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)c1 27520690 SGHOJXUFENDPHD-MTDXEUNCSA-N 477.633 7.270 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1O 32193764 QWIIETZZQRJCNU-UHFFFAOYSA-N 455.598 6.278 30 40 JKEB COc1ccc(-c2oc(/N=C/c3c(C)[nH]c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 38166124 AXQICWCFWASEFT-KBVAKVRCSA-N 461.521 7.043 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)o1 83295874 AFGADMQGKPIKNG-BLEOTABNSA-N 487.581 7.100 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4cccc(Cl)c4)c3C)C(=O)N=C2S1 97964958 RLGWBOILSGNUAK-VKPUNFQASA-N 482.053 6.727 30 40 JKEB CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2I)cc1 98001350 NKIUVIRPUWCBNM-UHFFFAOYSA-N 492.401 6.623 30 40 JKEB biogenic CCCCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)=C1C(=O)CC(C)(C)CC1=O 100140077 DIVBZWMQJOULRC-UHFFFAOYSA-N 464.528 5.910 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 100396230 POZXFINARHNMRK-DUPRQXJUSA-N 485.008 7.273 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(-c2ccccc2)cc1 100499332 FJVAPRGHQBGMGG-SCMILFJUSA-N 457.624 6.738 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1 101294389 VRJGKBBZTNVHSS-IUKMQXEJSA-N 466.493 5.327 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccccc3OC)sc2c1 102733507 IZXYUGRLYMWQOO-MOBKVPTQSA-N 474.538 5.395 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 102931364 JQSDKHRPRUMJRJ-ZHHPLPSFSA-N 485.024 5.020 30 40 JKEB C(=N\N=C(C(=N\N=C\c1ccc2c(c1)CCC2)/c1ccccc1)\c1ccccc1)\c1ccc2c(c1)CCC2 104139962 ZHJQGGYJAPELOK-OKAQBAJZSA-N 494.642 7.011 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1O 109502576 OWQQVNKYOYBQQZ-AUEPDCJTSA-N 484.262 5.336 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C 118918031 ZTCKLNAEULJWDY-JNEKNKNSSA-N 460.812 9.434 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3cc(Cl)ccc3C)NC1=O)[C@H](C)CC(C)(C)N2C(C)C 260568390 OMLNOOAKIINLMZ-HUTJOEHLSA-N 482.093 7.349 30 40 JKEB C=C[C@@H]1C[N@@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 261508430 SITSZSBBGPBOAT-RRCOVQBDSA-N 453.528 5.898 30 40 JKEB CCCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC 408528085 CIKNPPFWQXHWTB-PDGQHHTCSA-N 495.826 6.182 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)n1C 408561181 YMNFKLVZYOFVLG-UHFFFAOYSA-N 473.668 5.499 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc5ccccc5c4)c3C)S2)cc1Cl 408739718 ZYZJXRSSBHTHRK-QFEZKATASA-N 472.013 7.101 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)S2)cc(C)c1Br 408754778 ROJYMPFRWAXRMR-ODLFYWEKSA-N 487.806 6.871 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(C(=O)O)cc1 408794339 RYNBUVHUNQVUOM-YVQDBNNVSA-N 483.889 5.440 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc3ccccc23)cc1 408797606 SCUBVPQJBLHEHH-MUUNZHRXSA-N 487.555 6.160 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cccc(Cl)c2C)NC1=O 408807342 BVYKSJDXAVATRC-WQRHYEAKSA-N 461.768 5.315 30 40 JKEB COc1ccc(NC(=O)COc2ccc(/C=N\c3ccc(Oc4ccccc4)cc3)cc2)cc1 408816665 ZBDPDMCWWVMWTP-CEUNXORHSA-N 452.510 6.256 30 40 JKEB C[C@@H](Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1)C(=O)O 408855579 GJDYTVNUGFEPGU-DHFIECSCSA-N 458.539 5.343 30 40 JKEB Cc1cc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)cc([N+](=O)[O-])c1C 408857883 NHBUGTQSAURDCF-MWLSYYOVSA-N 499.592 7.415 30 40 JKEB Cc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408901189 BTKUJFIADVQMKF-LPYMAVHISA-N 475.664 6.312 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OCC 408902602 OTRLSXLGMUYKDD-XDHOZWIPSA-N 476.417 5.818 30 40 JKEB O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)o1 408910198 JNSKUQPTHQGKSE-MUFRIFMGSA-N 460.961 7.727 30 40 JKEB CCCN1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C)cc1 408914632 VIEUUKAKOJUJGU-FUQOYWQNSA-N 487.581 6.496 30 40 JKEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1OCc1ccccc1Cl 408919646 ZNNPGKOZCGEEOE-KKMKTNMSSA-N 487.781 6.912 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 408936559 GOSYNJXIMSEYBB-HGPMORKZSA-N 483.409 7.038 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408945794 XJKQPMQNZFBUEU-DYOIDNJGSA-N 483.011 7.246 30 40 JKEB O=C(Oc1cccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c1)c1ccccc1F 408958353 YAQSRJYCZMUBJS-KKMKTNMSSA-N 486.355 6.921 30 40 JKEB CCOC(=O)C1=C(c2ccccc2)NC(SCc2ccccc2C#N)=N[C@H]1c1ccccc1 408992983 VKDFDTQONSAQJS-DEOSSOPVSA-N 453.567 5.466 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1 408998115 IBERNWTXFYWSSH-MWLSYYOVSA-N 490.625 6.707 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OCC)c1OCc1ccccc1 409010706 DCSNOUBADVSUGG-RPNTZMPASA-N 495.597 5.381 30 40 JKEB O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)c(Cl)c1)C1=C(CCCC1=O)O2 409073238 GGZUKMVETCMKPV-UHFFFAOYSA-N 484.957 5.236 30 40 JKEB O=C1/C(=C\c2ccccc2OCc2cccc(F)c2)S/C(=N\c2ccccc2)N1c1ccccc1 409079591 LCXGOXYEHGEECK-BXZFMNKHSA-N 480.564 7.213 30 40 JKEB CC(C)COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409087035 FUEUMPLVXJRXCM-AQIPTJNXSA-N 492.685 7.208 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1cccc(F)c1 409088743 XWFMXHRMQCOWHK-CHHVJCJISA-N 469.104 5.246 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O 409161950 XMMQHLBDENZPEE-LFVJCYFKSA-N 456.523 5.253 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409171863 CJTOPCXJSJPKQN-ZMOGYAJESA-N 451.507 5.245 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1cccc2ccccc12 409199189 BVFHQARIKDRGLD-WKULSOCRSA-N 494.816 7.902 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409201825 OFWBNUAWZVNFTH-BRJLIKDPSA-N 465.174 7.094 30 40 JKEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cccc(Cl)c1 409273915 ABXMALWLTIPNBD-UHFFFAOYSA-N 469.770 5.411 30 40 JKEB Cc1ccc(-c2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1Cl 409291337 AYFYZKIKGPNRPI-UHFFFAOYSA-N 484.781 6.386 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc(F)c2)c1 409296596 IOHCXQMJGBEZMF-UHFFFAOYSA-N 480.337 5.322 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1 409299245 PKECODSEEDWXPI-UHFFFAOYSA-N 464.388 5.755 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C)c(C)c1 409304861 SJMLIQZIPVMBRT-UHFFFAOYSA-N 477.406 5.791 30 40 JKEB C=CCn1c(C)c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)c2ccccc21 409326782 ODKJPONCABCBAM-UHFFFAOYSA-N 463.379 5.443 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cs1 1531326601 KVFFNDTYFWUISB-AWQFTUOYSA-N 469.202 5.208 30 40 JKEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)cc1 646960 FFDRPRRMEJZJHW-FUHWJXTLSA-N 480.277 5.974 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1OC 662046 XYLMEYTXIWTDQO-UHFFFAOYSA-N 457.914 5.161 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccccc3)c2c1=O 1465332 DODUTFFRSDYBON-UHFFFAOYSA-N 451.548 5.181 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Sc2ccccc2)o1 1738029 GLRLDNIGYVBUJZ-MUUNZHRXSA-N 451.591 7.894 30 40 JKEB Cc1ccc(-c2csc3nnc(SCC(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)n23)cc1 1803319 ORTXHKBTNYBKKN-AWEZNQCLSA-N 479.656 5.555 30 40 JKEB CCc1c(C)sc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1C#N 2095609 JUBAUWQKERWOOE-UHFFFAOYSA-N 476.399 6.721 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 2273157 WTZUQIVLMDTIDY-SFHVURJKSA-N 466.672 6.160 30 40 JKEB CCc1ccc(/N=C2\SC[C@@H](CC)N2C(=O)c2ccccc2NC(=O)c2ccccc2)cc1 3340490 PHPZDPPNNDSIAH-MWHYSOGASA-N 457.599 6.157 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4059638 HTCKHLQCDOAEHC-AREMUKBSSA-N 459.586 5.823 30 40 JKEB O=C(Nc1ccc(Br)cc1C(F)(F)F)O/N=C(\c1ccccc1)[C@@H](O)c1ccccc1 5639615 BOTAWOQEJNHGFN-GBZINIMXSA-N 493.279 6.154 30 40 JKEB CCn1c2ccccc2c2cc([P@@+](Nc3ccc(C)cc3)(N3CCCC3)C(C)(C)C)ccc21 9186033 XNLXTZQORRUPFQ-MGBGTMOVSA-N 458.610 7.602 30 40 JKEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 9459428 SZIYIDLJQVZKAY-AMVVHIIESA-N 479.931 5.436 30 40 JKEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 9588570 XUDRHOSOHGJQLH-UHFFFAOYSA-N 465.991 5.311 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1Br 10212905 NFWKPKHKOPYLQN-MFKUBSTISA-N 464.388 6.694 30 40 JKEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ccc4ccccc4c32)ccc1OCc1ccc(F)cc1 12566956 SDKYPDKUFNEPFI-LJAQVGFWSA-N 479.551 7.131 30 40 JKEB CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@@H](C)c1ccc2ccccc2c1 12821067 RPKRJCXIEZZONT-HNNXBMFYSA-N 453.336 5.129 30 40 JKEB C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]21 12864840 GPGLZMVBKWLKIY-FYFPSMGZSA-N 466.750 8.516 30 40 JKEB Cn1c(/N=C/c2cc(Br)ccc2O)nc2cc(Br)c(Br)cc21 16363846 IBRQRRZHEWUXDQ-FBCYGCLPSA-N 487.977 5.317 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2 32655150 RMPMUWXMXLJUDN-LJQANCHMSA-N 467.953 5.419 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)nc1 33696362 HECQSXXXKWTKCQ-OPVMPGTRSA-N 496.148 6.084 30 40 JKEB Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F 40142723 MAUNSXQIQCJZDD-FNORWQNLSA-N 494.363 5.142 30 40 JKEB CC1(C)C[C@H]2C[C@@](C)(CN2CC#CC[C@@](O)(c2ccccc2)c2ccc(Br)cc2)C1 101069385 FTZWVSCJAFFKKR-WYMJOSIYSA-N 466.463 5.979 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C2C(=C/c3cccc4ccccc34)\CCc3ccccc3\2)c([N+](=O)[O-])c1 104160423 NKTZDNMXXDMMGF-FOZDQBFFSA-N 464.481 6.502 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 226669147 KZFCFRZONSOCFZ-OEHZBLQCSA-N 490.390 5.383 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 257349715 QNSOCDXXOMBZGN-LWNVNMJLSA-N 454.695 7.161 30 40 JKEB CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2Cl)cc1 408720374 MIVJWWONMMPORP-DHRITJCHSA-N 454.317 6.033 30 40 JKEB COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(Br)cc2)NC1=O 408751719 ARSLSQWWKOOGHY-OQLLNIDSSA-N 468.170 5.112 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)c2C)cc1 408752645 FSYCSNHTFFNQCG-BBQFQXQASA-N 483.681 7.593 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc1OCc1ccccc1 408754490 VJOHWHGZYQHDIU-OEAKJJBVSA-N 475.526 5.382 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 408793117 DDRUIZQCKKGKJF-OAQYLSRUSA-N 463.942 5.826 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 408819806 UCLFFYZYQAPWMH-MTJSOVHGSA-N 489.811 7.117 30 40 JKEB CCCCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408882129 LIDWMQKUANQZKP-KOYGFXOJSA-N 478.658 7.057 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OC(C)C 408886368 KHSDUAFASQCGLR-UHFFFAOYSA-N 486.052 6.451 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)N1CC 408929650 MAWXGBHYVUJSCU-SGFRRPFJSA-N 493.398 5.488 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(C)=O)cc3)o2)S/C1=N\c1ccccc1 408934046 KWOMMRQEZRXNIL-HXNPFYCNSA-N 460.555 5.790 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)c1C 408959590 BODNSAABMAYAGW-KSVGNYRWSA-N 472.658 6.265 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc(O)c([N+](=O)[O-])c3)sc3c2CCCCCC3)c1 408970990 CEGDXYANRDWPOY-JFLMPSFJSA-N 477.586 6.641 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)n2)cc1 408981767 BQBMXPLYQDNUSX-KKMKTNMSSA-N 488.827 7.795 30 40 JKEB COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc1 409008141 UNQGZQIINNBYRR-BUVRLJJBSA-N 487.581 5.221 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccccc1F 409087378 TXVALFZEUKEIHB-UNOMPAQXSA-N 496.332 5.910 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl 409106110 MJTQAKACQSDJEN-KTZMUZOWSA-N 480.226 5.308 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2C)cc(OCC)c1OCc1cccc2ccccc12 409109609 ICBUKSDGYGJETC-UHFFFAOYSA-N 451.610 7.775 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1C(C)C 409210374 KDRSVJGNULCGAQ-RRJMXWIWSA-N 473.436 6.117 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 409212878 RKFGEEUCJMMFGZ-RWPZCVJISA-N 464.790 7.894 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1NC(=O)c1ccccc1 409214397 XSUAHAPTYUGAAG-NDENLUEZSA-N 450.951 5.034 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409214590 YJITVJJCDQCWFD-HTQRFZLASA-N 469.563 5.272 30 40 JKEB CC(C)Oc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409289775 ICYRHLJWDDSQOE-UHFFFAOYSA-N 473.532 6.632 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(CC(=O)O)ccc1OCCCC 585263908 DXJJKPYGXFGKBD-YTFMGOPLSA-N 485.064 7.752 30 40 JKEB Cc1ccc(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCCCCC2)cc1 606422363 QDBKBABPKSOVKS-QVTSOHHYSA-N 451.639 7.740 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 1450620 YGDFLKVWEZJSJD-QHCPKHFHSA-N 470.550 5.650 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(F)(F)F)c1 1776179 RAZLWKMAFKRLAF-RMWQGCJTSA-N 469.488 5.870 30 40 JKEB C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Cl)c1)N(C(=O)CC)c1ccccc1-2 2122479 ALTPIZLAXNDIRV-JOCHJYFZSA-N 468.966 5.313 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Oc3ccccc3)c2)nnc1-c1cccc(C)c1 2636990 NZOJLUXIQBILKU-UHFFFAOYSA-N 456.571 5.963 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 6137154 CUWAFTHHWNTNDW-HSZRJFAPSA-N 495.417 5.700 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1 6444480 MCVGHIMFJZMDNA-QFIPXVFZSA-N 469.412 6.545 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 9069688 ZFVWFZBSQJCICK-QFIPXVFZSA-N 474.513 5.617 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc(Br)cc(Br)c1O 9296701 DSIPCANHRNNXKV-AWNIVKPZSA-N 488.588 5.462 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(Br)c1)n1nc(SCc3ccccc3F)nc1N2 9415290 CMXXRTNLRFPCCH-FQEVSTJZSA-N 485.382 5.494 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4OC)c3C)C2=O)c2cc(OC)ccc21 9422944 JMTUMXZYNCBOKD-VULFUBBASA-N 483.520 5.822 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC 9731740 UUXGFUMPSIQILZ-JOCHJYFZSA-N 450.926 5.028 30 40 JKEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@@]21C 12877241 NTOCRBMSRJCASZ-NBJBDEFNSA-N 498.689 5.020 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3O)nc2c1 13475887 WBYOOLPZNMQCAQ-YSURURNPSA-N 457.711 6.381 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(OCC)c2)cc1 16734364 KZOHMHPJKNOPOQ-XMMPIXPASA-N 459.498 5.022 30 40 JKEB CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 17044361 GXDRQKRSEWVQDF-PBDSMEISSA-N 481.633 5.381 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 35164570 PNENZNONFHKNTA-MHZLTWQESA-N 492.660 5.874 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2c(Br)cc(O)cc2Br)c1O 38162481 GYWSNQFQRDXDTH-FBCYGCLPSA-N 493.977 5.535 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4ccc(Br)cc4C)NC3=O)o2)cc1 59137855 IVYRTCWYWUTYRY-UNOMPAQXSA-N 485.428 6.702 30 40 JKEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)c(Cl)ccc2s1 72230254 FFCAQAMSNUWGIX-UHFFFAOYSA-N 496.851 6.027 30 40 JKEB COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O 100297650 XQNSFIGBOGVVAO-IYNHSRRRSA-N 495.453 5.602 30 40 JKEB CCCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12 100821875 CLGXVJDKKSSXQB-UHFFFAOYSA-N 461.555 6.198 30 40 JKEB CC(C)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 102931601 WDKBWSGFONTJEQ-ORIPQNMZSA-N 487.625 5.202 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)ccc1Cl 103012927 BZNQGBRMSYDCSK-KCXPTXFHSA-N 491.028 5.415 30 40 JKEB C=CC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(Cl)cc1Cl 103371456 UMQCBMSPKJHMSE-FZDBEATHSA-N 454.329 6.094 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1OCC 106897361 LVZMAEIWGUQKMF-LFTLAFEGSA-N 493.691 6.279 30 40 JKEB Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)o1 107687541 ZTNSQMMPGBTJIF-LGJNPRDNSA-N 490.499 5.051 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc2ccccc2c1 408593783 RGMVMRDIEVDCIK-MUFRIFMGSA-N 490.943 6.930 30 40 JKEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 408733053 VGUZBEMGNHFNMI-UXHLAJHPSA-N 477.391 7.753 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(O)c(Br)c3)S2)cc(C)c1Br 408757287 YARYYNDWNTUIPD-NVNXTCNLSA-N 482.197 5.426 30 40 JKEB CCN(CC)c1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c(O)c1 408767315 ZEOPLFHBMFVHQK-ODLFYWEKSA-N 474.424 5.509 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c(OC)c1 408788173 BPQMMMWWRDMMMD-FSGOGVSDSA-N 475.658 6.162 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c(C)n1-c1cccnc1 408860746 DEDMCCBGOHMAQL-ZFCYQVGXSA-N 470.642 6.672 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1 408864398 ZTWJGDJFKPRQTB-QFEZKATASA-N 488.012 6.552 30 40 JKEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCc1ccc(C)cc1 408902377 IBINXWVFZYTCIZ-ONUIUJJFSA-N 482.605 5.472 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1ccccc1 408905514 BFRWVZUDOPODCM-GEZLPURSSA-N 472.610 6.677 30 40 JKEB Cc1c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc2n1CC#N 408915530 PWISPYZVDQALNR-RHANQZHGSA-N 452.583 6.417 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)S/C2=N/c2ccccc2)cc1 408917417 UEESCZPSOLMNMQ-WZGRHJFWSA-N 499.592 5.026 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1OCC#N 408928259 YSWLJCMCXQVSPX-RHANQZHGSA-N 459.571 5.218 30 40 JKEB CCN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408929679 MMSKKECMSMHYIN-GBKNVWIQSA-N 483.637 7.093 30 40 JKEB Fc1ccccc1COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409039646 XAQWPQGWECNTSZ-PZOKPFNQSA-N 491.176 5.881 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCc1ccccc1 409066179 KGRLQQRZINNDKJ-OEAKJJBVSA-N 474.944 5.753 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O 409069006 VGRMDJGHDIKDCV-XDHOZWIPSA-N 474.922 5.448 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)c2C#N)C1 409079908 CFCHPHOYYLDNTL-AQIPTJNXSA-N 496.636 7.433 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1I 409091780 UNXIOFGKJHIVFG-REMUQMNCSA-N 478.399 6.135 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409104024 YEZZVVCTCAQANA-VCHYOVAHSA-N 489.778 5.775 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2C)cc(OCC)c1OS(=O)(=O)c1ccccc1 409111823 CINWCDPTPAVITJ-UHFFFAOYSA-N 451.588 5.810 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2C)cc(OC)c1OCc1ccc(Cl)cc1Cl 409121345 WGTQQZPENCQZKA-UHFFFAOYSA-N 456.413 7.538 30 40 JKEB Cc1oc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c(C#N)c1C 409144810 QADRMRSKCLNFJF-NSKAYECMSA-N 478.173 7.167 30 40 JKEB O=C1C(=Cc2cn(CCOc3ccccc3F)c3ccc(Br)cc23)C(=O)c2ccccc21 409145296 PZFYOMDHJAVKKL-UHFFFAOYSA-N 490.328 6.085 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409209900 JQZRASGSYCSVCH-CVKSISIWSA-N 478.397 6.473 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N/c1ccc(F)cc1 409233774 XBUBXZIGCMHVAP-TWDJDDHFSA-N 464.522 5.765 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OC 409278638 GMNDJYDTPXZIJK-UHFFFAOYSA-N 485.584 5.793 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCCC3)cc2)cc1C(C)C 409284483 UMGWGTJJPKXILO-UHFFFAOYSA-N 494.639 6.376 30 40 JKEB Cc1[nH]c2ccccc2c1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409306202 PHFUELLSDVQJKS-UHFFFAOYSA-N 497.352 6.244 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409363132 UOXGHDYGMLLTCY-DEDYPNTBSA-N 460.020 5.877 30 40 JKEB O=C1C(=Cc2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)c2ccccc21 409391228 ICFKOJSIXITAFM-UHFFFAOYSA-N 469.334 6.644 30 40 JKEB COc1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c([N+](=O)[O-])c1 409403836 JECVFABAFOSNKO-UHFFFAOYSA-N 493.523 5.270 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccn1-c1ccc2ccccc2c1 1531210073 QDQUEQIUVFMIFG-RHANQZHGSA-N 499.412 6.283 30 40 JKEB Cc1ccc([C@@H]2CC(=O)N(c3nnc(SCc4ccccc4Cl)s3)C3=C2C(=O)CCC3)cc1 1445953 CROKBMKRGISHJF-SFHVURJKSA-N 496.057 6.320 30 40 JKEB C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2sc(-c3ccccc3)cc2c1=O 3332185 DOFVEMZURFDSTB-UHFFFAOYSA-N 482.030 5.373 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 5923558 MEZBAAHWLURJKJ-JOCHJYFZSA-N 468.336 6.175 30 40 JKEB C=CCCCCCCCCCCCCCC[C@@H](CC(=O)NC1=NN(c2ccccc2)C(=O)C1)C(=O)O 8397141 OSCANHQPEAEJAV-DEOSSOPVSA-N 497.680 6.591 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3cc(Br)ccc3s2)[C@@H]1c1ccccc1)c1ccccc1 8715717 SSVKWPNRMGJHAB-HXUWFJFHSA-N 491.366 5.842 30 40 JKEB C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1 8872410 QXIHLAYTPNWELS-PLRJNAJWSA-N 473.619 6.279 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9012841 PJNZHFUGWRUBIU-FQEVSTJZSA-N 452.279 5.371 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9019866 PQVDSSMWCOCEQD-HXUWFJFHSA-N 468.734 5.885 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 9261518 FBAWPCVSCUOITL-GZTJUZNOSA-N 491.819 6.738 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc(C)c1 9295734 VACUPLSXSBZSGA-VWLOTQADSA-N 451.522 5.315 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 9313189 QCJMGZGCMSFQIY-SANMLTNESA-N 472.972 6.781 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9457411 DCYMZTMCGSQLAV-CRICUBBOSA-N 473.525 5.170 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)sc2c1CCC2 9469395 UCUUUTDAXDSGOX-UHFFFAOYSA-N 463.613 5.148 30 40 JKEB O=C(COc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)OCc1ccccc1 9483796 JTZFSKPLAZGEJH-UUYOSTAYSA-N 455.293 5.732 30 40 JKEB COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc3ccccc23)S/C1=N\c1ccccc1C 9597060 RKIMPOMVFQENNC-UEDPMERDSA-N 461.587 5.143 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2)cc1 12652109 DDJHARLJBVWVGC-SANMLTNESA-N 458.945 6.169 30 40 JKEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1 12652200 VKEWOQQUDFPETM-SANMLTNESA-N 458.945 6.169 30 40 JKEB C[C@@H]1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)c2ccccc2S1 12801640 ZVCMQQGQGQJBLV-GOSISDBHSA-N 498.633 5.267 30 40 JKEB CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCCSc3ccccc3)c2C#N)C1 12941778 AUWVHQOZQUAIGE-UHFFFAOYSA-N 457.621 5.424 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1 13776218 LERHYCUUPICUMB-OAQYLSRUSA-N 486.959 5.621 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 13842936 FZEPLHPXIQEWAW-UHFFFAOYSA-N 491.444 6.204 30 40 JKEB Cc1ccccc1NC(=O)/C=N/OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 16044533 WSTUTYQDSWGHFJ-RYBVODPGSA-N 490.563 5.467 30 40 JKEB CN(C)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1 16741547 SLAVKBPYEFWAEH-HPEPBICTSA-N 468.553 5.018 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@@H]2c1ccccc1 16994538 YLKYHSMWIXOTNT-KAYWLYCHSA-N 450.538 6.172 30 40 JKEB CCO/C(=N\c1ccc2ccccc2c1)SC(c1ccccc1)(c1ccccc1)c1ccccc1 17139523 XXMFDBJCIDYYMV-QOSDPKFLSA-N 473.641 8.589 30 40 JKEB COc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)cc1 22748094 OJUFEMWRGXKGOS-RMORIDSASA-N 489.764 5.140 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3ccccc3S2(=O)=O)c(C)c1 32984280 IWGDQIFOABOKCQ-UHFFFAOYSA-N 468.372 5.716 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)c2c1 35164146 OEDMRAWLUSLZDL-SANMLTNESA-N 498.579 5.888 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1 35656565 JBZZHTGIOQVIBK-BYVRFLJOSA-N 487.364 6.576 30 40 JKEB Cc1ccc2nc(N/N=C/c3cn(-c4ccccc4)nc3-c3cccnc3)nc(-c3ccccc3)c2c1 46085359 QPDDTCRMATVSQD-BIZUNTBRSA-N 481.563 6.299 30 40 JKEB Cc1ccccc1/C=C/C(=O)c1c(N2CCCCC2)nc2ccc(Cl)cc2c1-c1ccccc1 95116681 ZPQSKOAEKUEJQH-SAPNQHFASA-N 467.012 7.750 30 40 JKEB CCCCCCCCN1C(=O)N(c2cccc(C)c2)[C@@H](N(O)C(=O)Nc2cccc(C)c2)C1(C)C 97949697 XPYXKNXAGIVXBF-VWLOTQADSA-N 480.653 6.934 30 40 JKEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)S2)c1 98087423 CXLVGICRGSAKTM-FMCGGJTJSA-N 483.420 7.081 30 40 JKEB C[C@@H]1CSC(=C(C(=O)/C=C/c2ccc(N(C)C)cc2)C(=O)/C=C/c2ccc(N(C)C)cc2)S1 100153863 HLGLZOWIFVGROB-SOWXKGGLSA-N 478.683 5.764 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(OCC)cc1 100259732 FSXYPVNUOJXXSE-FKHPOCDDSA-N 451.375 6.112 30 40 JKEB Cc1cccc(NC(=O)[C@]23CC[C@@](C)(/C(=N/OC(=O)c4ccc(Cl)cc4Cl)C2)C3(C)C)c1 100868686 ULFRGIUWAHWEPD-WWSNPGLVSA-N 473.400 6.670 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 102728947 CBDCJVVXSAZZKH-NXLSWJSLSA-N 468.578 6.102 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 103534333 HZRMDKUQWLAMGL-NOZRDPDXSA-N 485.798 7.454 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC(O)=C1C(C1=C(O)C[C@H](c2ccccc2)CC1=O)c1ccc(O)c(O)c1 105388854 KEIBIPIFRVZVAO-VXKWHMMOSA-N 496.559 6.099 30 40 JKEB CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 245227057 XOEFHDXZUDPHKM-WGVNZXAXSA-N 492.575 5.205 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC 408537694 GWLTZJJFRCWROZ-OQKWZONESA-N 480.561 5.110 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)S2)c(C)c1 408753254 NDPXIFLHWJFSEI-RGVLZGJSSA-N 498.358 6.126 30 40 JKEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2cccn2-c2ccc(Cl)cc2)S1 408850378 MMXNUTDCBDXSTJ-UNOMPAQXSA-N 472.795 6.093 30 40 JKEB COc1ccc(-c2ccc(/C=C3\SC(=Nc4cc(Cl)ccc4OC)NC3=O)o2)c([N+](=O)[O-])c1 408859651 OMAJGPIZOQCDJL-JAIQZWGSSA-N 485.905 5.417 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)cc(Br)c1OC 408891206 MYKOPWBWEHJJAK-GOSISDBHSA-N 488.765 5.243 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N\c1cc(C)ccc1C 408910866 LWLZXAPBTSGIOA-XKKKLVHJSA-N 479.649 7.239 30 40 JKEB COc1ccc(OC)c(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)c1 408914415 UUKAUQWHVWXMGP-AJGXWLHTSA-N 458.583 5.859 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)ccc1OC(C)C 408969522 PGVBHLZRQXFZKD-RDRPBHBLSA-N 476.642 7.206 30 40 JKEB COc1ccc(/C(C)=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408975237 KZEWQIXJHKUBSG-MTDXEUNCSA-N 472.570 6.847 30 40 JKEB COc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc(Cl)c1OCc1ccccc1C#N 409042344 KHFGYABFLAQKQN-JMIUGGIZSA-N 473.019 5.656 30 40 JKEB Fc1ccc(COc2ccc(/C=N/n3c(S)nnc3-c3ccccc3)cc2Br)cc1 409059028 QNLJVEMUIYZBDR-DHRITJCHSA-N 483.366 5.597 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1Cl 409087002 SMCZUINVTWLUNK-BKUYFWCQSA-N 451.979 5.181 30 40 JKEB Cc1cc(/N=C/c2cc(Br)cc(I)c2O)ccc1Br 409101759 RBZTVEVBOSLCDX-CNHKJKLMSA-N 494.952 5.581 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409120417 ZKOPYYJHSNFEOK-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)c2ccccc21 409121618 ZAIRUHXJYTWPFY-MTJSOVHGSA-N 463.364 6.741 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1C(=O)O 409209349 DTEDRANQNUNPNW-CJUPBPKFSA-N 497.576 6.190 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1C(C)C 409212615 RLJFMIYEONVBQW-HZHQRTMQSA-N 491.426 6.256 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccn2-c2ccc(C)cc2)cc1C(C)C 409280667 LUGAWCCBYHKMJY-UHFFFAOYSA-N 490.607 6.485 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 409295386 OITABCZUBRCMFQ-UHFFFAOYSA-N 482.540 5.814 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Sc1ccccc1 409314429 GBXQYEDCVJHXOX-UHFFFAOYSA-N 492.442 6.535 30 40 JKEB CC[C@@H](C)n1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531186225 COZPPMITDVLURS-BIOVLPJHSA-N 479.422 6.264 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1 1423036 RHCBCRTWGXDZAV-OAHLLOKOSA-N 488.059 6.073 30 40 JKEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c2c3c(sc2n1)CCCC3 1803354 BTVYHGNTLVOTCM-LBPRGKRZSA-N 468.673 5.667 30 40 JKEB O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1 2053263 GGYXSSYVAJYBIL-BRJLIKDPSA-N 499.158 6.441 30 40 JKEB O=[N+]([O-])c1ccccc1/C=N/c1ccccc1-c1ccccc1/N=C/c1ccccc1[N+](=O)[O-] 2854136 UINCXTMEXUOUGT-XUIWWLCJSA-N 450.454 6.671 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)oc(-c2ccccc2)c1-c1ccccc1 3357070 KJIASTQEBZMKDH-UHFFFAOYSA-N 488.446 5.882 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1)NC1CCCCC1 3664008 AVVHWZZTJCTDKR-OPEKNORGSA-N 494.469 6.600 30 40 JKEB CCN1/C(=C\C=C2/S/C(=N\c3ccc(Br)cc3)N(C)C2=O)Sc2ccccc21 4872178 NZNHZXJYTPHHJU-QUNWVACPSA-N 472.433 5.999 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(CC)CC)cc3)C2)[C@@H]1c1ccco1 8818343 LFNSOXOCLMWLJJ-JRPXNJEYSA-N 483.612 6.436 30 40 JKEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 8820783 BYFVIRADKJROIH-HAHDFKILSA-N 464.974 6.209 30 40 JKEB CC(C)COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 8831574 BXJCHZKFIYNINX-QGZVFWFLSA-N 469.676 5.932 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8896619 BXNNUZMQMLPEKF-XMMPIXPASA-N 458.514 5.454 30 40 JKEB COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCCOc1ccc(C2CCCCC2)cc1 8959052 ARBMRJFEJYTVLG-CVKSISIWSA-N 462.015 5.021 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8973578 UVGFVORYEKRPEI-QFIPXVFZSA-N 488.590 6.014 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 9008760 NSEDBIDMSPMXCC-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1 9042103 MSJINNIXUJTZTC-OAQYLSRUSA-N 462.502 5.737 30 40 JKEB CCc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 9635801 VJBUUUDBNPBKAF-TZPNTHKFSA-N 483.655 5.456 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1Sc1ccc(Cl)cc1 9783058 FNEJACRQOONFTA-PMERELPUSA-N 496.075 8.954 30 40 JKEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)cc1 12376488 TWQUPFJDEWSWDO-SFYCHCKNSA-N 493.972 5.199 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccs3)sc2c1 13570299 WLYJVTJPXQFFIM-FQEVSTJZSA-N 464.543 5.842 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)S/C(=C\c2ccc(O)c(OC)c2)C1=O 13895743 LQCCYCQZUQTNII-MFOYZWKCSA-N 466.342 5.251 30 40 JKEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 14395483 CSVWDZJELZXNGG-UHFFFAOYSA-N 487.423 5.099 30 40 JKEB Cc1cc(N/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)cc(C)c1O 15223352 BWIVZAHPHQWWLU-UHFFFAOYSA-N 459.365 5.019 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(NC(=O)c4ccco4)cc3)o2)cc1 16683697 ZFWJTBQNWKDVBV-FYWRMAATSA-N 455.466 5.865 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nc(O)c1[C@@H]2c1cccc(O)c1 17242495 IDQMCZZFWQVOJR-HXUWFJFHSA-N 477.561 5.520 30 40 JKEB Cc1ccc(C2C3=C(C[C@@H](c4ccccc4)CC3=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 22567234 WJXAOKQPTSCGIP-JWQCQUIFSA-N 459.589 6.483 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)c(C)c1 24080611 FTEUBGZPNAPQQT-XMMPIXPASA-N 485.024 5.357 30 40 JKEB CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC 35352911 OKHFDPXOLVDZAO-UHFFFAOYSA-N 479.661 6.628 30 40 JKEB CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(C)=O 59278792 YUNSMEPCTRVPTN-UHFFFAOYSA-N 487.947 5.835 30 40 JKEB O=C(Nc1ccccc1F)[C@H]1CC(=O)N(CCc2ccccc2F)/C(=N\c2ccc(F)cc2)S1 100129129 JCLXJBFAAREIGF-MVQVBJGYSA-N 483.515 5.307 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)cc1 101072646 OHZSTCRZCLQIST-HOGKFDNTSA-N 462.343 5.692 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(O)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21 102149322 XGNWENKIWGBEDI-QDJRPKQISA-N 451.617 6.089 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102491669 CAKIAZIEMFVTQC-MWCANZRFSA-N 473.525 5.014 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2cccs2)cc1C 102734122 DGJXLSKZXSEYKX-IAMBOQNYSA-N 490.606 5.918 30 40 JKEB CCCCCCCC/C=C/CCCCCCCC(=O)N1CCC(CCCc2ccccc2)CC1 104109730 LFKCEYVUYBGPMD-MDZDMXLPSA-N 467.782 9.285 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(CC)C(C)(C)C[C@@H]4C)S2)cc1 223580535 TXJBJXWEUCMPHW-XHFXOGKZSA-N 463.647 6.397 30 40 JKEB O=C1/C(=N\Nc2cccc(Cl)c2Cl)c2cc(Br)ccc2N1C1CSC1 223762639 SZXCVZZGHCDZOR-JWGURIENSA-N 457.180 5.034 30 40 JKEB CC[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 226757079 JLMPXCWQQNZUJX-WCHHAVFTSA-N 454.570 6.292 30 40 JKEB CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(Cl)cc1Cl 253561282 BYHMGFVLYRNVNI-DNTJNYDQSA-N 466.102 5.384 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(F)c4)c(Cl)c3)S2)cc1 408531855 MNHNMFPIXIVTAB-XKZIYDEJSA-N 452.938 6.258 30 40 JKEB COc1ccccc1N1CCN(CC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1 408557964 QZOFTWOMKZEWRQ-UHFFFAOYSA-N 492.579 5.255 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1 408719745 QDKUHCLOBBJTMA-BXHPTCRHSA-N 453.394 7.419 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC#N 408863522 PAURDSSTOOQTDP-HIDDVGFWSA-N 461.587 5.780 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12 408876794 QXCBHWRBFRAREZ-BONBFMHJSA-N 469.540 5.277 30 40 JKEB COc1cc(Cl)c(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1OC 408914178 VWXFABIMWDUTHE-LGLSNDPVSA-N 479.001 6.722 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Cl)c1OCC#N 408915894 RMYNEZXMKRMJBX-MWLSYYOVSA-N 494.016 6.584 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1C 408919297 WBQUUPHXBCLFHA-ZPBMXBNWSA-N 481.621 7.108 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)c1OC(C)C 409011265 GTTXPIJMUVKFJB-AQEWOIMGSA-N 461.381 5.479 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409104215 GOTIZCYRGRDPSI-PXLXIMEGSA-N 479.554 5.313 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O 409134650 SRVIOXIZRWFGQJ-FYJGNVAPSA-N 453.325 5.804 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O 409168289 MHCSLWXPOOBHNN-YDZHTSKRSA-N 460.942 6.027 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1 409201344 LQVUYQNJFUYWAB-DHRITJCHSA-N 457.755 6.179 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1F 409211558 OHLYRZCQSWFMES-RPPGKUMJSA-N 462.746 6.888 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)o1 409217992 GQBVNYJPCAKPCY-KEBDBYFISA-N 481.892 5.286 30 40 JKEB C#CCOc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409282855 OKMUIOINQHKHFW-UHFFFAOYSA-N 498.882 5.266 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Cl)c(C)c1 409300019 TYSRNLZWQNYKQK-UHFFFAOYSA-N 469.770 5.356 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCCC2)c(F)c1 409324892 VZSVIOWXEMFJGN-UHFFFAOYSA-N 497.412 5.828 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 409402955 JXWJNSPPKHJLKL-UHFFFAOYSA-N 476.492 5.433 30 40 JKEB COC(=O)[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409406309 XFECWGCJSLWAAM-IBGZPJMESA-N 477.520 5.039 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c(OC)c1 682678 MXZHEVNLJAZPSZ-NDEPHWFRSA-N 482.580 6.161 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ncc(C)s3)n2)cc1 860552 OELVQMYGEQHUAE-UHFFFAOYSA-N 472.595 5.792 30 40 JKEB aggregator N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)sc2c1CCCC2 999026 RQOBEZZUZIXCGR-VQIMIIECSA-N 471.508 5.608 30 40 JKEB Clc1cccc(Cl)c1Cn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21 1853387 ASDWCVVWXRPSIV-RPPGKUMJSA-N 451.382 7.052 30 40 JKEB CCOC(=O)C1=NN(c2ccccc2Cl)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2400087 FRMRLPZFLFSSOA-QFIPXVFZSA-N 474.007 5.455 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(F)cc5)nc4c3)o2)cc1 3099117 ZIGCLNLFZPXSBZ-MUFRIFMGSA-N 454.457 6.821 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Oc3ccccc3)c2)cc1 4062196 DMUDWIOTLUACFS-HEIROHQZSA-N 488.587 7.467 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cc3)[C@@H]2c2cccc(O)c2)cc1 5921299 TXYONPUTPBTHIK-JOCHJYFZSA-N 494.341 5.336 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2C)cc1OC 6444562 VSQCTXDQCRFSQZ-KMRXNPHXSA-N 489.612 5.573 30 40 JKEB N#CC1(C#N)[C@@H](c2cccc3ccccc23)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 8427479 WRELQMWYQVJEII-SSBOKUKZSA-N 485.974 6.777 30 40 JKEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 8821231 QHGLJWVJPKAWIX-LICLKQGHSA-N 483.298 7.164 30 40 JKEB C=CCn1c(SCc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)nnc1-c1ccncc1 8850755 ZBFINTLYAZCBSO-UHFFFAOYSA-N 457.559 5.079 30 40 JKEB C[C@H](/C=N/n1cnc2c([nH]c3ccc(Br)cc32)c1=O)Cc1ccc(C(C)(C)C)cc1 9057631 HMGGVUMQOPXOFY-OWAQKBPCSA-N 465.395 5.651 30 40 JKEB N#Cc1c(/C=C/c2ccc(-c3ccccc3)cc2)cc(-c2cccc(Cl)c2)n2c1nc1ccccc12 14361474 IXGZCVHRZFVVBY-OBGWFSINSA-N 481.986 8.517 30 40 JKEB COc1cc(C2=C3C(=O)CC(C)(C)C[C@@H]3c3c(ccc4ccccc34)N2)ccc1OCc1ccccc1 15277294 SIBPHMAXTGCZEK-RUZDIDTESA-N 489.615 7.737 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)n1 15979208 JTTYDMNYKUQWAL-UHFFFAOYSA-N 461.957 5.060 30 40 JKEB CCCCCCc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCCC)cc3)cc2)cc1 16638403 LVNNVMJUOOOLCZ-BUVRLJJBSA-N 498.663 8.494 30 40 JKEB CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(Br)cc3)cc2)cc1 16638583 HATAWWFZLLWLPC-OVVQPSECSA-N 466.375 6.988 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)cc(Br)c1O 16688232 DKDPCISGJVDACW-DHDCSXOGSA-N 453.745 5.098 30 40 JKEB C/C(=N/Nc1ccccc1)c1sc(-c2nc(C)c(/C(C)=N\Nc3ccccc3)s2)nc1C 17211657 LRXLIASYQGTLOH-HJTNQMAYSA-N 460.632 6.556 30 40 JKEB CCCCOc1ccc(/C=C/C2=CC(=O)[C@@H](C(C)=O)[C@H](c3ccc(OCCCC)cc3)C2)cc1 20262974 NJMKHCILAGUBSE-QEYSZGGYSA-N 460.614 6.946 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)ccc1OCc1ccccc1C#N 27830438 LFIMWRVRTIUFBY-YSMPRRRNSA-N 483.593 6.044 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cc(Cl)ccc1Cl 30738707 BHSHJXJDBZWWND-MUDXAEFUSA-N 478.470 7.158 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 35164425 KZRAPHHKYMBCEO-SANMLTNESA-N 478.633 5.566 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc(O)c3)c2c1 35165061 BHNMBWKQTGDSTK-AREMUKBSSA-N 482.536 5.012 30 40 JKEB CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(CC)C1=O 35656858 GFRRCZKWFWBEHB-HPJGCCTDSA-N 475.364 5.170 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 70692007 FZUSLKUNPSJCMU-XISGTKFRSA-N 498.861 10.135 30 40 JKEB biogenic CCCCCCCSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 97953070 OKSUKOGYUVABFW-UHFFFAOYSA-N 477.699 7.820 30 40 JKEB Cc1ccc(C)c(N/C=C2/C(=O)c3c(Oc4ccc(Cl)cc4)cccc3[C@@H]2c2ccccc2)c1 100132541 NREOEHAAGOOKNA-MGXIGDRJSA-N 465.980 8.073 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc2ncccc12 100496628 PWCYSCQQVJFKAB-NPGCFZLRSA-N 460.584 5.404 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1 102368579 RQQJKTBBXJEGFN-MOBKVPTQSA-N 493.357 5.258 30 40 JKEB N#CC(C#N)=c1cc2c(c3ccccc13)=N[C@@]13CCCC[C@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23 102673736 SOSSTXKLKWXPIT-DTKZEWQESA-N 490.610 6.202 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 102926300 SDSBRKLRGUKKIL-CJJGVWJISA-N 478.633 5.102 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3C)N(CCC3=CCCCC3)C2=O)cc1 102961041 LNOAIHHTIINCIF-YWFCIECYSA-N 489.641 6.048 30 40 JKEB Cc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)cc1C 408576130 XJHJLXYAXZXVKD-SANMLTNESA-N 499.596 5.753 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c(C)n1-c1cccc(Cl)c1 408590694 QGHCJAMNEQPBNY-HNSNBQBZSA-N 475.979 8.297 30 40 JKEB COc1ccc(C(=O)/C=C/c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 408665392 OXVBXSKDEQFKPX-KPKJPENVSA-N 487.777 6.595 30 40 JKEB O=C1NC(=Nc2ccccc2Br)S/C1=C/c1cccc(OCc2ccccc2)c1 408750030 WLZVMXRNVMCBPO-KGENOOAVSA-N 465.372 5.920 30 40 JKEB COc1ccc(Br)cc1/C=C1\SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O 408754361 MWKAOIAZLALSQA-SXGWCWSVSA-N 496.224 5.729 30 40 JKEB COc1ccc2ccccc2c1/C=C1/SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O 408755651 RQXBRFFBKWAIPH-UDWIEESQSA-N 467.388 6.119 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4F)c4ccccc34)S2)cc1 408757917 DSLVNRDMKJFXKI-MYYYXRDXSA-N 455.558 6.283 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC#N 408758857 SORUTMIVMVITNN-ZHZULCJRSA-N 482.403 5.534 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4OC)c3C)S2)cc1 408766488 UTOHXHCWIOYIHX-QRVIBDJDSA-N 476.558 5.465 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408769409 TXWZNQAXNMLADU-ZRELAVNMSA-N 475.408 5.185 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1 408861055 LVZRKZRLDNWIJK-UUYOSTAYSA-N 452.938 6.258 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cccc(Br)c2)S/C1=N\c1ccccc1 408873797 XDEAWADSGRVSSZ-DGVHBWFKSA-N 455.421 6.632 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)S2)cc1 408885305 ZBXUQXDUXTZCHT-MTJSOVHGSA-N 476.470 5.495 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 408895382 MPRWACKMMFVGGF-VWLOTQADSA-N 469.512 5.536 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC#N 408905702 CPMLRUHQUXDUGG-BUWHHMLQSA-N 469.566 5.792 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C(=O)N1CC 408913331 PZYBZCBOTFXSKU-JBXMWWLNSA-N 492.644 7.605 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 408917157 NZUDJNHYIGARNE-XMVKSMNGSA-N 491.572 6.534 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)S2)cc1 408963257 BDFZFHGCLVBITJ-ZVHZXABRSA-N 484.556 5.619 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Cl)cc(I)c3O)c2C#N)C1 409083370 ODYYABGGQZLZJW-LYORIEDSSA-N 498.817 6.485 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3F)c3ccc(Br)cc23)C1=O 409125156 JHLCNOLOCKZKND-MTJSOVHGSA-N 499.361 5.291 30 40 JKEB Cc1c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc2n1Cc1ccccc1C#N 409202229 QMPJABUXKHEAIM-AFUMVMLFSA-N 483.980 6.764 30 40 JKEB Cc1ccc(C)c(/N=C/c2c(OCC(=O)Nc3ccc(C)c(Cl)c3)ccc3ccccc23)c1 409210331 JNOBQTWVOKDNSS-OKCVXOCRSA-N 456.973 7.187 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)c1 409213073 SCQAWYFLSWHBLX-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB Fc1ccccc1COc1c(Br)cc(/C=N/c2ccccc2)cc1Br 409216928 PUOVGDHEPQKZQQ-WYMPLXKRSA-N 463.144 6.680 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c(Br)cc1O 409237516 XDUWNQMPLXMJPR-XTJABLFPSA-N 477.380 5.186 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(C)n(C(C)C)c4ccccc34)cc12 409284146 KZGTVAKXVJIIGH-UHFFFAOYSA-N 490.563 6.545 30 40 JKEB CC(C)(C)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409291169 CDVQZBMDFRXICL-UHFFFAOYSA-N 496.449 6.514 30 40 JKEB COc1cc(C)c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1C(C)C 409302454 FYHFYJYMFJTGSY-UHFFFAOYSA-N 497.639 6.827 30 40 JKEB Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C 409402335 DWNDXIPKJGBFMB-UHFFFAOYSA-N 476.536 5.360 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(Cc2ccccc2)c2ccccc12 1531325625 XZWHBWOZAYJNJS-MUFRIFMGSA-N 499.412 5.997 30 40 JKEB CCOc1cc([C@H]2Nc3c(ccc4ccccc34)C3=C2C(=O)CCC3)cc(Br)c1O 2798699 LDZQRQAFQHVZJO-HSZRJFAPSA-N 464.359 6.380 30 40 JKEB C[C@H](NC(=O)CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)c1ccccc1 3094813 YEBNAHISHOMVCF-WEPAEKJRSA-N 482.030 6.375 30 40 JKEB O=c1oc2ccccc2cc1-c1ccc(/N=C/C=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1 3139349 LRRIGYVPZHLXHB-DWOGBDTMSA-N 475.298 6.546 30 40 JKEB COc1cc(/N=N/c2cccc(Cl)c2)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1O 6136326 DCMAGQFODURNLS-JLAZDCSASA-N 450.926 6.057 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(C)cc1 6245686 FKXFBPSKUVNQNN-VXNXHJTFSA-N 456.380 5.156 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 6298984 RWWILOJBMLJPCW-WXTAPIANSA-N 482.580 5.481 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2C(F)(F)F)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8742290 WPSQTMIRRRAMRF-SDHSZQHLSA-N 469.466 5.990 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3F)sc2c1 8817969 XUWUBFYWAYPENU-LJQANCHMSA-N 450.516 5.588 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 8818056 GYICGKXSDLFWAN-DEOSSOPVSA-N 456.542 5.166 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4c(Cl)cccc4Cl)o3)S2)c(OC)c1 8821228 OYAQHOCQMDOYKE-YBFXNURJSA-N 475.353 6.162 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 8827600 HNINFIFPEZRYPX-RUZDIDTESA-N 466.537 6.217 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccccc4Cl)c3C)C2=O)c2cc(OC)ccc21 8993318 UIEQXTWGQNLIDA-LGJNPRDNSA-N 473.956 6.827 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Cl)cc1)c1cccs1 9123648 HHHGVGHWNZKJNE-GOSISDBHSA-N 470.934 5.933 30 40 JKEB C=CCOc1c(I)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 9197286 GACIVXQRKRTHMV-LSHDLFTRSA-N 491.156 5.295 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4cccc(OC)c4)ccc3C2=O)c2cc(OC)ccc21 9423784 DVOYLSAWCPTUKE-UVHMKAGCSA-N 455.510 5.874 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(C(C)(C)C)cc1 9498236 QBFFVJAHLQUXCO-UHFFFAOYSA-N 498.652 6.952 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3)cc2)c1 9507684 GJAVIFNERSDBNU-MUUNZHRXSA-N 490.559 5.748 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(F)cc2)cc1 9850458 MSFALGPYRRMBRU-PNJMJVHGSA-N 493.560 5.003 30 40 JKEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Nc1nc2ccccc2s1 12566236 BOKIROKLRJOYRY-JFLMPSFJSA-N 463.522 5.701 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)cc1 13129172 CXMNACAGOWISEV-UHFFFAOYSA-N 481.625 6.130 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nnc1-c1ccccc1 13147656 KBOGOIFRQVTFNH-UHFFFAOYSA-N 493.057 6.667 30 40 JKEB C[C@H]1CC2=C(C[C@@H]1/C=N/n1cnc3c([nH]c4ccc(Br)cc43)c1=O)C(C)(C)CCC2 13811690 VAZLUDCPUSTMNI-GKHJIAMPSA-N 467.411 6.027 30 40 JKEB CCCCOc1ccc(/C=C/c2cc(-c3ccc(Cl)cc3)n3c(nc4ccccc43)c2C#N)cc1 14359366 QDMWHXFUUCEPKW-DHZHZOJOSA-N 477.995 8.029 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccccc1 16945007 CEGNZMRYZYVPJT-HRFSGMKKSA-N 453.498 5.515 30 40 JKEB Cc1ccc(C(=O)/C(=C(/S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1[N+](=O)[O-] 18042816 NLIITKQSZYVQCU-UHFFFAOYSA-O 474.534 5.556 30 40 JKEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)c1 32984427 MISXBZGBYQOWCR-UHFFFAOYSA-N 479.529 5.269 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccc(O)cc4)c3C)sc3c2CCCC3)cc1 100222536 DQQBJAGIFNVAFV-OCSSWDANSA-N 483.637 7.051 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 100477345 JHLHHDQLSRDRPZ-DADJGAKYSA-N 495.560 6.528 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1-c1ccccc1 100499345 GSIKJADURZBFQU-GZCDXWOBSA-N 485.634 6.522 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc(Br)c2)sc1C 101100265 BCYQXXAILIREBO-UYTDBDHRSA-N 475.389 5.210 30 40 JKEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 102169033 NWJHSKOEAXSLKO-IUKMQXEJSA-N 474.532 5.186 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2OC)cc1 102505924 LEXYGOGTMXSJKX-MOBKVPTQSA-N 490.512 5.079 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102527596 MMXIKDJMJWANJY-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102873848 RTRNWTNVLDOROZ-ZHHPLPSFSA-N 480.517 5.088 30 40 JKEB Cc1ccnc(NS(=O)(=O)c2ccc(/N=C\c3c4ccccc4nc4cc(Cl)ccc34)cc2)n1 104268894 BNTXZXFPFJCGLJ-MBTHVWNTSA-N 487.972 5.691 30 40 JKEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3C)N(CCCc3ccccc3)C2=O)cc1 105757010 HDVXTVKVJAQWOO-LWPYMBBZSA-N 485.653 6.205 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC 106897414 HUDGXPMAEPJBIB-RGEXLXHISA-N 451.610 5.110 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1 108145802 BJZTXLUDXTXNIP-VYYCAZPPSA-N 473.356 5.960 30 40 JKEB O=C(CO/N=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)Nc1ccc(Cl)cc1 109031598 JVIRXHUVMVUPIK-FDVSRXAVSA-N 479.363 6.715 30 40 JKEB CCCCCCCCCCCCCCCCCCOC(=O)COC(=O)C1(CC)COC(C)(C)OC1 219449691 NDBCXZJSAZFHED-UHFFFAOYSA-N 498.745 7.514 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2Br)c(Br)c1 226341326 OZIQNALDUFKSMY-BQYQJAHWSA-N 486.587 6.186 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2/C=C2\SC(=Nc3ccccc3)NC2=O)cc1 408530026 KDXSSQXHPPCUEO-ONUIUJJFSA-N 450.563 6.619 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(COc4ccccc4)n3)c2C#N)C1 408583833 XFCCKTSJLCPLME-MRXNPFEDSA-N 495.674 5.589 30 40 JKEB C=CCn1c(C)c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)c2ccccc21 408635098 YSXCTTJOBRZHHZ-JCMHNJIXSA-N 479.005 6.285 30 40 JKEB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)ccc1OCc1ccccc1C#N 408635182 XROXDGBNPWHBIP-QRVIBDJDSA-N 457.511 5.240 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)cc1 408737686 VDINSDBYYZFWNS-NJZRLIGZSA-N 473.532 6.518 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)SC1=S 408808337 FUIZSRXPWREOOQ-IWIPYMOSSA-N 495.069 6.714 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(Sc3nc4ccccc4s3)o2)S1 408880938 KQAXBEKBMJTMCO-WQRHYEAKSA-N 484.027 6.894 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OCC)c2)S/C1=N\c1ccccc1 408906701 DHFQUZTTYZWNRF-NWNLVCTKSA-N 497.620 6.550 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccccc1C#N 408960149 CMTSYPLMFZKBBS-YDZHTSKRSA-N 489.984 5.999 30 40 JKEB COc1ccccc1/C(C)=N/Nc1nc(-c2ccc(C)cc2C)c(-c2ccc([N+](=O)[O-])cc2)s1 408978042 XVWBCGWGALZLAO-MTDXEUNCSA-N 472.570 6.847 30 40 JKEB COc1cc(C=NO)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1 409002247 ZIHDUIZWBSYIDC-UHFFFAOYSA-N 483.971 5.914 30 40 JKEB Cc1c(N=C2S/C(=C\c3cccn3-c3cccc(Br)c3)C(=O)N2C)cccc1C(=O)O 409013186 MBTMAKVZLLLREP-QUXILYDTSA-N 496.386 5.480 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC)S/C1=N/c1ccc(Cl)cc1 409084218 XEFMMRYDPSVPQP-RXBBGTROSA-N 479.827 6.515 30 40 JKEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C1=O 409091973 RZMFBAXTCANKJR-YBEGLDIGSA-N 499.894 5.577 30 40 JKEB CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 409100365 VKJQHOHCNAUUDS-ZVHZXABRSA-N 457.555 5.601 30 40 JKEB CCOc1ccc(/N=C2/S[C@@H](Cc3cc(Br)ccc3OCC)C(=O)N2CC)cc1 409146582 UMDAAPGAWFOPMA-YVURAWIMSA-N 477.424 5.441 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1C 409174489 UQTUDUXGWBAQLW-FOKLQQMPSA-N 477.973 5.864 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCc1ccccc1 409199003 AVDOWEIIYCUMPY-AFUMVMLFSA-N 471.338 6.246 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1ccccn1 409222332 WSESAELGNXUFLL-IJNUXEFVSA-N 462.663 6.427 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1OC(C)C 409252310 XFVOBXUXQMCQSK-YBFXNURJSA-N 465.402 6.379 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c3ccccc23)nnc1-c1ccccc1O 409412529 STQMGZUZCCILKA-UHFFFAOYSA-N 495.402 5.483 30 40 JKEB O=S(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F 1565682954 OFEFNIQTGHFNEA-UHFFFAOYSA-N 474.210 5.044 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccc(O)cc3)sc2c1 703128 OHVMOUIZIBFASN-DEOSSOPVSA-N 496.544 6.148 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 826253 JRAXMZIAVIAHOT-RUZDIDTESA-N 461.558 5.138 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414688 JFOHAYZWZIJYMV-AREMUKBSSA-N 466.537 5.306 30 40 JKEB CC(C)(C)c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(C)(C)C)c1 1558510 JJXRDJHWYXYJJM-UHFFFAOYSA-N 488.412 6.416 30 40 JKEB O=C(NC(=O)c1ccccc1Cl)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1 1799252 YQFGFMIGYIZPFJ-UHFFFAOYSA-N 474.785 6.184 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(C(C)C)cc3)C(=O)N2c2ccc(CC)cc2)cc1 2082398 HLJLJWRANMPMJP-OQJTVLEQSA-N 454.639 7.743 30 40 JKEB C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3 2183441 FUYHCSZJOHLWPJ-UHFFFAOYSA-N 463.422 5.335 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 2186806 RMXFWOYKBRGGFC-NDEPHWFRSA-N 498.966 7.971 30 40 JKEB C=CCOc1ccc(/C=C2/SC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)=NC2=O)cc1 2434851 OSKHXCTYNXKHNA-RCCKNPSSSA-N 473.520 5.063 30 40 JKEB CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 2482249 YFJUHRWZDAXCKI-UHFFFAOYSA-N 488.422 5.680 30 40 JKEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1 2796623 SNXQQBHSRIUNPI-OAQYLSRUSA-N 475.402 5.205 30 40 JKEB Cc1cc(C)c(/C=N/c2ccc(Cc3ccc(/N=C/c4c(C)cc(C)cc4C)cc3)cc2)c(C)c1 3139573 BKXPFTXPSCFBDP-VQGAUUQYSA-N 458.649 8.629 30 40 JKEB N#Cc1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1 3223249 UOTSDQFZSNTDGS-SDNWHVSQSA-N 482.927 5.259 30 40 JKEB C=CCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 3772517 GCNPVFFCXSSQBL-OAQYLSRUSA-N 462.966 5.467 30 40 JKEB CCCCCCCCCCCCn1c(SCCCCCC)nc2c1c(=O)[nH]c(=O)n2C 8425692 VEEWTOJPEBESCW-UHFFFAOYSA-N 450.693 6.017 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 8894097 JBFNYFGDQAHRSX-QFIPXVFZSA-N 474.969 6.295 30 40 JKEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 9216247 NTASYDQNQVDXNV-PUBOWXGGSA-N 459.852 5.088 30 40 JKEB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 9226292 JEDHXQYGPHAQEK-UHFFFAOYSA-N 474.995 5.153 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2scc(C3CC3)c2c1=O 9283901 WRKBVOMYOMBDGP-UHFFFAOYSA-N 491.642 5.055 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1Cl 9361302 BJFOMKHXJRJKBY-HXUWFJFHSA-N 464.345 5.005 30 40 JKEB COCC/N=c1\scc(-c2ccc(-c3ccccc3)cc2)n1/N=C/c1ccc(C(C)C)cc1 12311380 CLCLQVXCTJVMFK-BCTDWHNTSA-N 455.627 6.436 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4ccco4)Oc4ccc(Br)cc4[C@H]3C2)cc1 13552620 BOXWBDCIFYSOOC-OFNKIYASSA-N 451.320 5.849 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCCC2 13628113 CQKKSUNLMWOUOI-GUYCJALGSA-N 461.469 5.201 30 40 JKEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/c5ccccc5)(c5ccccc54)[C@@H]3C2=O)c(C)c1 16284887 PBJSKFHQRQXFRA-WYHRAMJMSA-N 482.583 6.257 30 40 JKEB COc1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc(OC)c4O)cc3)cc2)c1O 18179282 QXZBYWPENYXNCR-YAGSLNJISA-N 468.509 6.409 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 19892411 RXCFHWNLYBTDER-COYUYZSTSA-N 493.575 5.546 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4Cl)n[nH]3)c2C#N)C1 19928154 VQIOAODPRQSRNG-CYBMUJFWSA-N 486.066 5.940 30 40 JKEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccccc3C(F)(F)F)S2(=O)=O)cc1 20558790 FWTVAHONBARXDH-HYARGMPZSA-N 472.488 5.500 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCc2ccccc2)cc1 20633149 XAWQZJBLLJJHOQ-SANMLTNESA-N 451.526 5.633 30 40 JKEB Cc1ccc(C)c(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1 21721932 ZPWHPDQVJQDWFL-MUUNZHRXSA-N 469.585 6.152 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)cc1C 28219442 INYXPPRZNCCOTA-CCVNUDIWSA-N 462.018 7.170 30 40 JKEB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4ccc(C#N)cc4)c3)no2)cc1OCC 28221779 IIZVSWDFMDLAOH-UHFFFAOYSA-N 454.486 5.325 30 40 JKEB O=C(C1=CN(c2ccc(Oc3ccccc3)cc2)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1 32984232 AZZFFQNCIDWGEL-UHFFFAOYSA-N 487.964 6.782 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)cc2)cc1 35656293 WKUDIEOKZUTZFP-LXIZZWGISA-N 458.539 5.506 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 35973815 WREMQRJLUMVNCI-MJECEPGDSA-N 465.977 5.749 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)cc1 36611853 OCICQYJUXQDFSX-HNNXBMFYSA-N 454.861 5.106 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 59193644 JFYJQQDXNPBXCO-AFUMVMLFSA-N 474.498 5.392 30 40 JKEB COc1cc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc(OC)c1OC 59459535 OXKYZDNWXKURIF-LYAXJZIPSA-N 493.991 5.133 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1)NC[C@@H]1CCCO1 59474839 HQVWQCJJDQUAOQ-ANYUSWCHSA-N 496.441 5.447 30 40 JKEB C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc23)cc1 96113955 QILPNOSZYHWLSF-HSZRJFAPSA-N 486.520 5.521 30 40 JKEB biogenic CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1 100136629 KPRLEQTWOIFKTE-AVRWGWEMSA-N 498.044 5.704 30 40 JKEB CCCCCCCCCCCCCCCCCCSC(=S)N(CCC(=O)O)CCC(=O)O 100934598 IKBJAXDPVOCNRI-UHFFFAOYSA-N 489.788 7.517 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1 101101550 ULOSAJYWBLDRGH-GHNGSUTGSA-N 499.317 5.417 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 102175279 LWIWNGCPBFYCDO-NXLSWJSLSA-N 485.024 5.057 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1 102500651 UHMWXDXZZPKRCO-JBCNATCCSA-N 478.501 5.362 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102878048 NCJWQXWGLYPQIY-BUANBSPESA-N 488.996 6.501 30 40 JKEB OC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103683641 SZUDACTYWYPFLY-UPHRSURJSA-N 476.126 5.544 30 40 JKEB COc1cccc(-c2nc(C(=O)N3/C(=N\Cc4ccccc4)SCC3(C)C)cs2)c1OC 104588455 IGSJVFRMSSNXRT-WJTDDFOZSA-N 467.616 5.351 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@@]12CC1=C(O[C@H]2c2ccccc2)[C@H](C2=CCCCC2)CCC1 105363843 CEWFKTJMXFUPQH-WROJNRRXSA-N 450.622 8.136 30 40 JKEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1 108989660 PMUDWFXSLUAETP-QFIPXVFZSA-N 495.988 5.567 30 40 JKEB COc1ccc(Br)c2c(B3OC(C)(C)C(C)(C)O3)cn([Si](C)(C)C(C)(C)C)c12 199488104 FMZNKSHFUQLWGS-UHFFFAOYSA-N 466.301 5.565 30 40 JKEB CCOc1cc(/C=N/c2nc(-c3ccc(CC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O 408722551 KIKQXAOKQUXMPF-JVWAILMASA-N 473.554 6.803 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3ccc(OC)cc3OC)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408723608 XWCFRJGLNCOCLS-JVWAILMASA-N 473.554 6.716 30 40 JKEB C[C@@H](NC(=O)COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1)c1ccccc1 408813535 OGCDTVSSHJWGIQ-XYLWXZHPSA-N 464.565 6.272 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccc(C)cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1 408818882 PGWGUWQFFYIJCZ-RDRPBHBLSA-N 472.610 6.347 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)S2)c1 408851037 UVLFDSPBTDMUQJ-NHDPSOOVSA-N 465.962 5.646 30 40 JKEB CCc1nnc(S)n1/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 408864176 UHYHQTFLPGVSPP-NUGSKGIGSA-N 471.797 5.559 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N\c1ccc(C)cc1 408912551 NSYQYHMSCUKIAZ-QMSJJHEMSA-N 463.515 5.796 30 40 JKEB Cc1cc(C)cc(COc2ccc(Br)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 408934560 BHDYUSUXXRWIAK-MSXFZWOLSA-N 499.321 5.907 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(Cl)c1OC 408934995 BXMMOWHUEWHBJA-NQNNIARTSA-N 458.989 7.243 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3C)N(C)C2=O)c1C 408961733 UZJIAYMALDYDCI-HRUMIUIVSA-N 487.625 6.205 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OC)c(Br)c3)S2)cc1 408963128 MVODBRUPFRFMPT-OQLLNIDSSA-N 453.745 5.011 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(N4CCCCC4)cc3)N(C)C2=O)cc1Cl 409009433 FTDJNTJGPJJVEO-HHDGGSFGSA-N 491.060 6.663 30 40 JKEB CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CC(C)C)C1=O 409085295 OCCDOHBXHPEZKR-QNARCQNLSA-N 493.854 6.761 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c2C#N)C1 409100952 XJQWPRKVRYIIGM-KXVDBBMMSA-N 477.615 6.371 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409163801 XYRIACNHXHMAKX-YBFXNURJSA-N 455.333 5.122 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)c1OCc1ccc(C(=O)O)cc1 409187665 SXUVLWXFYLDASI-UCQKPKSFSA-N 488.565 5.481 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409211881 OLZNELKHUYBGMZ-YDZHTSKRSA-N 464.768 5.929 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(Cl)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 409222236 BFAWUZCIGHIZLE-UHFFFAOYSA-N 491.971 5.794 30 40 JKEB O=C(O)c1cccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2)c1 409286782 ZVYCQNIEZJCDIS-UHFFFAOYSA-N 481.552 5.604 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O 409339518 JKPBXPZIEKGKQH-YVLHZVERSA-N 477.361 5.328 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 409342646 GLCQFOHWMALNHP-UHFFFAOYSA-N 474.731 5.524 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)o2)c([N+](=O)[O-])c1 409381635 IDDRBJHJYYDTGH-MZJWZYIUSA-N 453.410 6.899 30 40 JKEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1 409403039 KITUVHWGEZZVPQ-UHFFFAOYSA-N 468.560 6.257 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(C)cc1 409403182 KWIXJTYVDWQHCU-UHFFFAOYSA-N 489.575 6.232 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409406688 YEHJVUAGXVCOPG-MRXNPFEDSA-N 466.368 6.430 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)(C)C 409408008 WKVFKZKBLNTNDP-UHFFFAOYSA-N 472.501 5.040 30 40 JKEB C=CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 1531382715 IPINEOVNUURYTL-JVWAILMASA-N 490.357 5.282 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1 1531383386 IDLWBGXZVAWACS-KBVAKVRCSA-N 483.930 6.317 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc(I)c1)Nc1ccccc1N2 729485 UHJDUAUZASZCQZ-IQMFZBJNSA-N 498.389 6.332 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(O)nc(SCc3ccccc3F)nc1N2 959820 IYPUNAXQSOHKMI-IBGZPJMESA-N 478.505 5.086 30 40 JKEB Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)ccc3o2)c1 3033612 ULOMHQGUTRZMFH-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB C=C1[C@@H](C(=O)Nc2ccc(SC(F)F)cc2)[C@@H]1C(=O)Nc1ccc(SC(F)F)cc1 3177583 WVAKZIVLOWFRRI-HZPDHXFCSA-N 456.486 5.695 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc1 3322911 YFERLHAQWKNMRR-UHFFFAOYSA-N 459.962 5.249 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)cc1 6246534 UJBYBNLFBBYMNY-UHFFFAOYSA-N 465.534 6.479 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N\c1ccccc1Br 8385153 ZNTHHQTVFSBICE-VWOFGYOZSA-N 486.435 5.521 30 40 JKEB CC[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc2ccccc2c1 8416625 ATEADUCYMUCBPU-XMMPIXPASA-N 491.538 7.302 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8973920 HMIBVTPOBBEZOG-RUZDIDTESA-N 498.604 6.485 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)cc1 8990729 GAYQHWNHENQEEV-RMORIDSASA-N 478.884 5.188 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(Cl)c2)nc1C 9043257 UBDQPZLWEKPXID-GOSISDBHSA-N 482.945 5.065 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9310118 RJQKFAVUNXNGCC-GOSISDBHSA-N 475.353 5.632 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 9331206 AACCBDWOQWHQLN-HSZRJFAPSA-N 476.916 5.090 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccc(C(C)(C)C)cc1 9497748 LCLODLZOLOGGOF-UHFFFAOYSA-N 450.608 5.558 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)n1 9877896 YBBWUBOBCSPRDH-HXUWFJFHSA-N 479.675 6.091 30 40 JKEB FC(F)(F)c1ccc(Cl)c(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c1 12573377 OCVFQEIDFAGSCO-LGJNPRDNSA-N 466.916 5.765 30 40 JKEB CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)s1 12636096 FLYKHZWACCCHKH-RMBMZXQHSA-N 493.610 5.262 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2Cl)cc1 13550267 JNYAIRXEFWBBHH-FPTDNZKUSA-N 455.341 6.257 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)S2)cc1 18255105 FMLYPOHPKUYTOF-UYRXBGFRSA-N 454.349 5.140 30 40 JKEB Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N 19286896 MCGKQICFDBIUDB-UHFFFAOYSA-N 457.581 5.579 30 40 JKEB COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19535391 ULOGFCDRQJWMRP-JOCHJYFZSA-N 473.997 5.534 30 40 JKEB O=C1/C(=C/Nc2ccc(Br)cc2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21 20575853 NYDDPXUGEJOKEF-WQRHYEAKSA-N 493.379 5.136 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccccc4OC)c3C)C2=O)c2cc(OC)ccc21 28182570 CTFUKFJHVWSYKU-VYYCAZPPSA-N 469.537 6.182 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc(C(F)(F)F)c1 30738720 IVLXBJQXZLZRKA-RTEAWMDESA-N 477.577 6.870 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 33728111 UVPNBAFSOMHAHV-UHFFFAOYSA-N 452.668 5.641 30 40 JKEB Cc1ccc(C(=O)C2=C(Nc3ccccc3)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccccc2F)cc1 66088069 ZTYPHKPVSDSVFN-NDEPHWFRSA-N 478.523 6.177 30 40 JKEB CSC1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccccc2)NC(=O)N1c1ccccc1 71195182 KNLCMAFWOOLUPU-OAQYLSRUSA-N 479.399 6.178 30 40 JKEB CCCCCOc1ccc(/C=N\c2ccc(/N=C/c3ccc(OCCCCC)cc3)cc2Cl)cc1 96593004 YQLPULFVUJRTHY-GDKZQGERSA-N 491.075 8.979 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102720248 AGXJZRYJJXJERV-NXLSWJSLSA-N 484.577 5.884 30 40 JKEB CCCCCCCCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 104058797 NHTJOEYISGWUKI-POIBIYGDSA-N 458.707 6.367 30 40 JKEB Cc1cccc(-n2c(-c3ccccc3)cs/c2=N\N=C2/CSC(=O)N2Cc2ccccc2)c1 104234437 QRIFZNARFVOLLY-BOQRKYGMSA-N 470.623 6.097 30 40 JKEB CC[C@H](C(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)c1ccccc1 118917028 BBFUBDKKYGQLFX-IEABMDAWSA-N 474.641 6.359 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4cccc(Cl)c4C)NC3=O)cc2[C@@H](C)CC1(C)C 223580361 IGQLYQDNHDSIFM-YOBACFSGSA-N 468.066 6.961 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)c2)cc1 408528714 FCUTUIYFFNELHQ-HMAPJEAMSA-N 477.973 5.558 30 40 JKEB CCCCCCOc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 408540500 SNRFTIFWJIJKJC-UHFFFAOYSA-N 472.423 6.109 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc1 408742094 PFRXDPISRCMSEN-UUYOSTAYSA-N 490.382 5.791 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(C4CCCCC4)cc3)c2C)ccc1I 408771266 GICWLLNQUDXZDL-OGLMXYFKSA-N 496.436 7.805 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1I 408901492 FYMSKJVHOYCWNY-SFQUDFHCSA-N 479.364 5.262 30 40 JKEB Brc1ccc(-n2c(-c3ccccc3)cc(/C=N\n3cnnc3)c2-c2ccccc2)cc1 408908412 CGVNPEPVWLCLMT-MWLSYYOVSA-N 468.358 6.048 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc1Br 408912609 ODWHVZHCTNXYSV-SCTUZPNZSA-N 459.409 6.026 30 40 JKEB Cc1c(/C=N\Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 408931251 JAPTWFYYMIHHKB-MUXKCCDJSA-N 452.436 6.371 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc(Cl)cc3Cl)sc3c2CCCCCC3)c1 409013533 KPZDHLCJMKOFQF-WKULSOCRSA-N 485.480 8.334 30 40 JKEB CSc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc1 409014401 PLJHJFKSBSPSIS-NSUZWAMQSA-N 453.814 6.058 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OCC)c1OCCC 409079643 LIHMSWIBEDIMOX-QOMWVZHYSA-N 466.581 6.437 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cn(CC#N)c4ccccc34)c2C(=O)Nc2ccccc2)C1 409083112 RXCLGLJTVNMBIC-OWKXQNKPSA-N 494.664 7.380 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c1OCc1ccc(C(=O)O)cc1 409187077 LRPPTKDSLDICBI-UCQKPKSFSA-N 488.565 5.481 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 409194092 NRWVUBQWASVZLJ-ZMOGYAJESA-N 469.953 6.456 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1C(C)C 409202676 STTADFNYSKOABA-HZHQRTMQSA-N 491.426 6.256 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OCC 409210819 LAZPJIWVZGAYGP-SLHJDRLVSA-N 455.418 5.336 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409214842 ZHJMFWYRVRPCMJ-VULFUBBASA-N 467.363 5.843 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@@H](C)CC 409292280 SSSQPSZPJPQWOE-ZDUSSCGKSA-N 492.801 5.443 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C)cc2)cc1 409311958 IRJXYRFFOJHFME-UHFFFAOYSA-N 490.401 5.881 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccnc2)c1C 409313151 HTYDVDNCGTXBOI-HNNXBMFYSA-N 478.394 5.357 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(OC)c1 409320164 CDSUJJLXHBEXCK-MRXNPFEDSA-N 486.410 5.570 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccc(Cl)cc1 409350788 UKPZXJLODBHTCR-UHFFFAOYSA-N 498.233 5.931 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1C 409386945 OWNXZMPJONDDEM-FJEPWZHXSA-N 469.928 7.791 30 40 JKEB CCC/C=C/C=C/C(=O)O[C@@H]1C[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3C=C1C)C2(C)C 958322882 LVWCGFQTAFKQBI-YIHUJENZSA-N 498.660 5.267 30 40 JKEB COc1ccc(-n2cccc2/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531219197 YNGAMCHVOUNHLS-YSMPRRRNSA-N 479.378 5.138 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC(C)C 1531245155 QPVJADYDIHPFHW-ZMOGYAJESA-N 487.354 5.079 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccn2)c1C 1531263560 YISGVXZEKOPYHA-JFLMPSFJSA-N 478.394 5.186 30 40 JKEB 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 1534691123 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Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9329608 VYNGFOYIGMKLAO-NRFANRHFSA-N 482.414 5.705 30 40 JKEB Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9422941 BMYGRNCUGNBEFT-WYMPLXKRSA-N 464.348 6.989 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)cc1OC 9485854 TVHFEVYNNRGZKB-RMORIDSASA-N 494.883 5.059 30 40 JKEB O=C(Oc1ccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1)c1ccccc1 9850666 IPSJCNKJXWILFY-MUUNZHRXSA-N 461.542 6.772 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc1 10325894 ASVIYURNABHRSA-NLFFAJNJSA-N 492.535 5.340 30 40 JKEB COc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1OCc1ccccc1 12467042 QHHMOASXEAKBQY-NVMPUMLXSA-N 489.619 5.996 30 40 JKEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccc(OC(F)F)cc1 12537666 KRFGHMSVBBMNDN-WYMPLXKRSA-N 496.879 5.096 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C#N)C1 14276463 IQXFYXUPBNFJDD-OAHLLOKOSA-N 498.073 6.811 30 40 JKEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCc1ccccc1Cl 14395437 MLFHYERZISDYIO-UHFFFAOYSA-N 450.789 5.751 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCc1nnc(-c2cc(C)c(CC)s2)o1 15613853 WJLHEVRKLAQBGU-UHFFFAOYSA-N 471.583 5.457 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1O 16194957 JKGSTMOBZPWKEQ-YSURURNPSA-N 473.710 6.081 30 40 JKEB C=CCn1c(CSc2ccc(C)cc2)nn(CC(=O)Nc2ccccc2C(F)(F)F)c1=S 16769578 BWXRLUKNIVPAPB-UHFFFAOYSA-N 478.565 5.858 30 40 JKEB Cc1cc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(F)cc3)n2)ccc1OCCC(C)C 16805866 AOHWQNMKTPYBTR-UHFFFAOYSA-N 488.550 7.804 30 40 JKEB O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC1CCCCC1 21722538 MOAOEGFYNVQDQW-HHHXNRCGSA-N 461.562 5.016 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C2=O)c2cc(OC)ccc21 28182554 YEIHDTZVSJJQOX-RAWMCFOBSA-N 491.946 6.966 30 40 JKEB C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc(Nc2ccc(Br)cc2)c1=O 28527611 BJYSRIARMVRLAN-UHFFFAOYSA-N 485.451 5.920 30 40 JKEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc2ccccc12 35362871 CVINDQQZWNUNLT-UZWMFBFFSA-N 468.560 6.506 30 40 JKEB C/C=C/c1cc(/C=N/Nc2nc3ccccc3s2)cc(OC)c1OCCOc1ccc(C)cc1 41074063 ZMKCNLGZGVEPKT-WYKGZTCSSA-N 473.598 6.550 30 40 JKEB C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 95681748 SAIYGCOTLRCBJP-UHFFFAOYSA-N 482.183 5.870 30 40 JKEB CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 97953091 QRVQDRISRBWKHS-QHCPKHFHSA-N 489.595 5.216 30 40 JKEB CC1(C)CC(=O)C(C(=S)Nc2ccc(C(F)(F)F)cc2)=C(NCc2ccc3c(c2)OCO3)C1 100431576 QIBLZBMFHTUSAU-UHFFFAOYSA-N 476.520 5.606 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 102494452 LARJTALPPCATPT-NXLSWJSLSA-N 486.568 6.494 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102859597 ZNURQDJYMFXKIU-JBCNATCCSA-N 478.570 6.247 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 102872791 AHTFOOFCXBAYSR-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102932374 NJTMGDXJKBKZGX-JBCNATCCSA-N 489.484 5.278 30 40 JKEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N\c1ccccc1C 102961045 KTKQQBNWDKENBB-HZVWYJMBSA-N 475.614 5.535 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)F)n(-c2ccccc2)n1 104062245 ZUTOZGIKBJWDMO-UHFFFAOYSA-N 481.187 5.846 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118914724 NYPBNWJYMDPZBY-KDISDWGRSA-N 484.768 8.875 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1 138933456 HZFLZRLOPCTBNC-UHFFFAOYSA-N 452.595 6.585 30 40 JKEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1Cl 408575011 VLDUMZMEZZGZQA-IBGZPJMESA-N 465.362 5.557 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cc(C)cc(C)c1 408576510 VGJPDBVSWGJTPA-UHFFFAOYSA-N 455.510 5.182 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)sc2c1CCCC2 408837884 PGKACYZMCKQGIE-MUXKCCDJSA-N 493.516 6.208 30 40 JKEB CCOC(=O)COc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c1 408908050 DHVWAYYFPZEYME-YUMHPJSZSA-N 462.571 5.572 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1C 408911102 IWHGOAYLZKXHDK-VOYPSTMSSA-N 457.382 7.050 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409014516 PZNADHVMEWCNKK-BDFKGGEMSA-N 495.597 5.926 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3c(OCc4ccccc4F)ccc4ccccc34)c2C#N)C1 409076808 BIKAEFRCJMUUHU-OYBXHTDESA-N 496.651 8.393 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4CC)N(C)C3=O)o2)c1 409170139 SQITVQPATNUWEP-NEWZVLFWSA-N 460.555 5.920 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)N2C)cc1 409170581 WLJZCKNSGWINHS-LSRULMOLSA-N 477.498 5.184 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OS(=O)(=O)c1ccccc1 409208380 BGXYUEMUOWWXMA-MFKUBSTISA-N 488.403 5.983 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)C 409320548 QLGQXQMGCAAXBU-AWEZNQCLSA-N 476.802 5.995 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C)cc1C 409354616 AFPRBHFERPAQBN-UHFFFAOYSA-N 472.614 5.852 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409358228 DHCJHBTVEKYRGK-UHFFFAOYSA-N 495.073 6.435 30 40 JKEB C=CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531310080 JHFIPSRTEAMODI-WBILBPDKSA-N 484.394 5.518 30 40 JKEB CCc1c(C#N)c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2c1C(=O)CC(C)(C)C2 630362 NZYNMTSXHLMTNT-UHFFFAOYSA-N 471.626 6.053 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O 781270 LEDDDFCOFVEANL-FYSMJZIKSA-N 475.566 5.088 30 40 JKEB CCCc1nnc(S)n1/N=C/c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 1915758 VWISQUXVMQHGST-FOKLQQMPSA-N 451.379 5.296 30 40 JKEB CC[C@@H](C)c1ccc(OCCOc2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 2179819 HEXQWDVVKUHMFP-BJFAZZHASA-N 483.612 6.206 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 2452452 BPZPXYVNUYLKHH-UHFFFAOYSA-N 458.990 5.952 30 40 JKEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O 3245896 UNDJQXPOLWWGSM-SNSKHAEWSA-N 487.581 5.193 30 40 JKEB O=C(COc1ccc(F)cc1Br)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3290897 HDQYMSLDCHXRSW-UHFFFAOYSA-N 460.143 5.643 30 40 JKEB C=CCn1c(S[C@@H](C(=O)c2c[nH]c3c(CC)cccc23)c2ccccc2)nnc1C1CCCCC1 3425218 HPAAHCZUFSXDBJ-HHHXNRCGSA-N 484.669 7.272 30 40 JKEB COc1cc(/C=N/N=C(/S)Nc2ccccc2)ccc1OCc1c(Cl)ccc(Cl)c1Cl 4136410 UEWVXNAAMJYJFK-RPPGKUMJSA-N 494.831 6.966 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(Cl)cc1 4786932 QTXSMCZLZQMZSZ-AECOYVPUSA-N 486.008 5.219 30 40 JKEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC 9015434 GMIGTVLVWSCDQC-FIUWIIBXSA-N 455.510 5.195 30 40 JKEB biogenic COc1ccc(OC)c(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)c1 9034144 JBWLEPSMIFEDGJ-UYRXBGFRSA-N 475.497 5.294 30 40 JKEB biogenic N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCCCC(=O)c1ccc(F)cc1 9061207 CJOGIXSAOUROEC-UHFFFAOYSA-N 450.482 6.595 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9313093 BLMDKLPFQSOYSU-SIBVEZHUSA-N 453.538 5.139 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 9358449 SKUUFALRGASEBN-HXUWFJFHSA-N 468.734 5.885 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(Br)cc4)c3C)C2=O)c2ccccc21 9423899 DYLSTDMGEUUJHS-AFUMVMLFSA-N 488.381 6.927 30 40 JKEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N1C 9720728 BKAXXNRXWIGXMC-FLIKEUPFSA-N 476.783 5.085 30 40 JKEB Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(C(=O)O)cc3)C3=C2CC(C)(C)CC3=O)cc1 9775668 VNDAKXIDVRTQKB-UHFFFAOYSA-N 497.635 6.579 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1C 14134206 WICMTRYHAKRBCP-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB COc1ccc([C@@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)c2cccc([N+](=O)[O-])c2Cl)cc1OC 14608031 GTIJDBKBZFCYKO-QFIPXVFZSA-N 492.919 5.806 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2ccc(Br)cc2)C1 15946450 WDZLGHDGUYUEJE-CTOFZRSPSA-N 495.486 7.665 30 40 JKEB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1 16678822 ULSXJCDQMZAGQV-GOSISDBHSA-N 484.025 5.034 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)cc(I)c1OCC 16688385 ZFEFPKWFAYILQX-RGVLZGJSSA-N 467.332 5.144 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 16741799 YERPLDNPZUDEDI-NRFANRHFSA-N 486.307 5.136 30 40 JKEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)cc1 16953604 SVBKFBLRVPIOEC-HXUWFJFHSA-N 479.989 5.701 30 40 JKEB COc1cc(/C=C2/CC[C@@H](C)/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC 31894570 NISOQKGHYYAZDL-VCUSOXRVSA-N 468.546 5.204 30 40 JKEB CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C\c4cccc(Br)c4)c3c2C1 33097075 TYPYRPNVTQBBDX-AQDQEMTMSA-N 457.441 6.441 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 39967459 MMLINJGDDLSFHV-UHFFFAOYSA-N 464.635 5.768 30 40 JKEB CCCCCCCOc1ccc(/C=C2\SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1 59089930 RFXQTOKGDFXQII-DAFNUICNSA-N 463.647 5.828 30 40 JKEB Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(c3ccccc3)CC2)c(=O)n(C)n1-c1ccccc1 59488649 XXBDNPRFAWVBLV-TWKHWXDSSA-N 495.583 5.527 30 40 JKEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1ccccc1 59641425 UDHRXPXXTIGSCG-CCVNUDIWSA-N 464.953 5.485 30 40 JKEB CCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C(C)(C)C)C2 97944990 FZUNNTVQRVYKGW-HXUWFJFHSA-N 463.728 7.935 30 40 JKEB CC(=O)c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 100068582 UIZGIOPQWNTRND-QNKGDIEWSA-N 474.991 8.418 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1Cl 102877581 ZVMLLEBMMNEAPM-NHFXJNLRSA-N 455.297 5.023 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Cl)c2)cc1 102877950 TVDHBUUVVCTSJQ-LFVOPCPISA-N 454.935 5.048 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102924751 RFVZXECDESZGRG-COUQNMRISA-N 470.550 5.548 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 102932144 YCURDDZOYMNJEO-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB O=C(O)Cn1cc(/C=C2/S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 103781873 QIEDPFOXYMLHQS-CMNMZUORSA-N 453.523 5.535 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccccc1F 408593458 PPXWDDRPYHKOEW-LGJNPRDNSA-N 458.873 5.916 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/OCc3cccc([N+](=O)[O-])c3)cc2Br)cc1 408593626 QRNIJEOTMUVMHB-DHRITJCHSA-N 498.333 5.234 30 40 JKEB C#CCOc1c(Br)cc(CNc2ccc(Br)cc2C)cc1Br 408610901 PAGQRQZKAUJGRI-UHFFFAOYSA-N 488.017 5.907 30 40 JKEB Clc1cccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCCC4)[nH]3)o2)c1Cl 408726116 PWYMEKNNDZDQAV-JFLMPSFJSA-N 494.386 5.650 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)c([N+](=O)[O-])c1 408741780 RYGBWCVMAGHKRY-FOKLQQMPSA-N 489.257 5.430 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\S[C@H](Nc4ccc(CC)cc4)NC3=O)c2C)cc1 408791184 WBTOIWABWCXLAU-DBXPASCUSA-N 459.615 5.821 30 40 JKEB CCOC(=O)c1c(/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)sc2c1CCCC2 408813885 FUXMFRIWCLLZID-WKULSOCRSA-N 460.574 6.696 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1cccc(F)c1 408817646 NQZCEDZVIJJVES-UQQQWYQISA-N 489.568 6.773 30 40 JKEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC(=O)c1cccc2ccccc12 408878421 BDYLMXSYJLINEM-CVKSISIWSA-N 486.440 5.330 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCC(C)C)C(=O)N2Cc2ccccc2)cc1 408910296 GSNJYAATXSSVHY-GIEPNVOJSA-N 456.611 6.834 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S/C1=N/c1ccccc1 408930387 WIQNBBQHZBKJMA-HTEZIOAISA-N 491.407 5.107 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1Cl 408942983 RLAMIGSJQKKQPK-ANNWOJBOSA-N 452.985 7.238 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)C(C)=C2C(=O)OC)cc1OC 408975625 BKECJJZXPKYWEE-BOPFTXTBSA-N 474.340 5.444 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2cc(Cl)cc(Cl)c2)o1 408977190 VUMKHWGFPBNCPW-NDEPHWFRSA-N 488.414 8.716 30 40 JKEB Cc1ccc2[nH]c(-c3ccccc3)c(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)c2c1 408996147 LEXIIXNUFYSBSU-KCSSXMTESA-N 493.632 7.357 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 409047915 QAJHVSMOWRJHEP-NTUHNPAUSA-N 486.138 5.531 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(Cl)cc1 409069893 BGQRRYBDXFVAQW-VPUKRXIYSA-N 484.305 6.831 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O 409071268 GIIKNYCEEJNMAD-WOJGMQOQSA-N 475.320 5.159 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c(Br)cc1O 409079956 CNOFBGYKFKJKST-RORGJZCMSA-N 495.826 6.077 30 40 JKEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409090429 QRACCMPMXCIFKO-OCSSWDANSA-N 469.589 6.311 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409134018 VHSUAXOIAMEXFR-UHFFFAOYSA-N 493.519 5.465 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O 409155058 LIQWNQHHLROGJO-RGVLZGJSSA-N 465.328 5.817 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1 409213848 VVRMCOZTZLZDNN-LGJNPRDNSA-N 491.198 7.243 30 40 JKEB COc1ccc(/N=C/c2cc(I)c(OCc3cccc(F)c3)c(OC)c2)cc1 409214342 XAYPZTDQEBEBQX-DHRITJCHSA-N 491.300 5.777 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccncc1 409215964 CNEUZCWEKGXYSU-YEPJEUQFSA-N 459.615 6.504 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC(C)C)c([N+](=O)[O-])c3)cc12 409301502 AGBWOYOWGNWYKB-UHFFFAOYSA-N 498.495 5.396 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OC(C)C 409301976 CKXPWTHVVYRHFM-UHFFFAOYSA-N 483.524 5.496 30 40 JKEB N#Cc1ccccc1COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409308569 XWERFBVFRBFCEW-UHFFFAOYSA-N 496.998 6.430 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1Br)N1CCOCC1 409382731 QCENVSZAZKDCTO-WPWMEQJKSA-N 494.389 5.181 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 409404828 MJXPDIPWSULHSN-UHFFFAOYSA-N 460.320 6.513 30 40 JKEB CC(C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409405821 VUBLNPBJDKFEMZ-UHFFFAOYSA-N 452.341 6.040 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(C)cc2)c1C 1531255006 UBLIBPSEXRRDSX-JFLMPSFJSA-N 477.406 5.710 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C(C)C)O[C@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037879186 DMJWLXKCTKIHRX-LDTXMFMOSA-N 493.427 6.928 30 40 JKEB COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 808764 KAJZHXDCDJYRMQ-WHLCRQNOSA-N 456.542 5.692 30 40 JKEB N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)C[C@@]1(c1ccccc1)N=2 2299180 RHYSUBCKZCTIDE-HVIPQOSHSA-N 462.556 5.406 30 40 JKEB CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2ccc(N(CC)CC)cc2)cc1 2747578 VMTYRNGJZARDGU-PYRNPVBESA-N 469.633 5.980 30 40 JKEB C[C@@H]1CCc2c(sc3nc(SCC#N)n(-c4ccc(Cl)c(C(F)(F)F)c4)c(=O)c23)C1 3359923 MGMJINICLZKCMS-SNVBAGLBSA-N 469.941 5.860 30 40 JKEB CC[C@@H](C)c1ccc(-n2c(N)c3c(N)nc(N4CCCCC4)c(C#N)c3c(C#N)c2=S)cc1 3369654 IBPBEJZMJYIFLZ-OAHLLOKOSA-N 457.607 5.167 30 40 JKEB CC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)cc1 4089366 YSNOJAUFDLJKLH-GZCDXWOBSA-N 485.634 6.106 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c(C)c1 8446008 JEMDFKFHHUWGMF-UHFFFAOYSA-N 498.051 7.597 30 40 JKEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821120 YDKXVQNHMZXLLR-VCHYOVAHSA-N 493.850 6.419 30 40 JKEB N#C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cccc(Br)c2)cs1 9404403 MEHFCMFZVSMIQO-JFLMPSFJSA-N 485.716 6.585 30 40 JKEB C=CCn1c(S[C@@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(Cl)cc1Cl 9799458 LFFMRPFCYWSPDV-NSHDSACASA-N 464.403 6.403 30 40 JKEB CCCCNC1=C(C(NC(=O)CCC2CCCCC2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 12420167 LIWLBKQLACBCIB-UHFFFAOYSA-N 498.552 6.359 30 40 JKEB N#Cc1cccc(NC(=O)c2cc(-c3cccnc3)nc3c2cnn3Cc2ccccc2Cl)c1 12534334 ITBHMPPXURXRHM-UHFFFAOYSA-N 464.916 5.319 30 40 JKEB CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C 13127302 QPWZTRHMYQXRPV-AWEZNQCLSA-N 455.609 5.188 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1CC 13892791 BVZCPGLETPLIRM-RINAVELBSA-N 490.379 5.248 30 40 JKEB O=C(c1ccccc1)c1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 13896197 VJKWDVRAXXSGTA-URGPHPNLSA-N 489.491 5.045 30 40 JKEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCc1ccc(Cl)cc1 14395431 STNLTFDLYQOAQY-UHFFFAOYSA-N 450.789 5.751 30 40 JKEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 15911978 CTZJFNHGZZADQB-DEOSSOPVSA-N 497.378 6.092 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 16451050 IUBSAXSLXLFJAK-IRTIDOPGSA-N 496.554 7.902 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)C1=C(CCCC1=O)N2 18197574 ARIXDINOFLXWTN-MUUNZHRXSA-N 471.553 5.856 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccccc1C#N 18254788 LJSMWJNOJYLEGO-YDZHTSKRSA-N 459.502 5.177 30 40 JKEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C(C)C)cc3)oc12 20219819 WZCMCMGEGBXIJR-XMMPIXPASA-N 476.573 5.095 30 40 JKEB COc1ccc(C)cc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 20357181 NOQBBLWSDPNARC-HHHXNRCGSA-N 457.530 5.216 30 40 JKEB Cc1cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c(O)c([N+](=O)[O-])c1 32112092 VYNXULFZLGVVLD-UVHMKAGCSA-N 457.873 6.974 30 40 JKEB O=C(C1=CN(c2ccc(Cl)c(Cl)c2)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1 32984245 NOSLAJQTVUAHCX-UHFFFAOYSA-N 464.757 6.297 30 40 JKEB O=C1C(c2ccc(Cl)cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(Cl)cc1 58962574 GSVDNDUTJHQKQR-UHFFFAOYSA-N 453.368 8.098 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 59246076 YBXPYPNNAHZYJA-NDZAJKAJSA-N 470.638 6.605 30 40 JKEB COc1ccc2[nH]cc(C(=O)/C=C3/SC(=S)N(c4cc(Cl)c(O)c(Cl)c4)C3=O)c2c1 77024434 PIWCYZPNIUNIGO-REZTVBANSA-N 479.366 5.320 30 40 JKEB CCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95676606 SBMFZWPPSPRLTN-UHFFFAOYSA-N 470.172 5.704 30 40 JKEB O=C(O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl 100475147 TZXPHVPJWJTWDZ-OVEYAIEOSA-N 452.250 5.680 30 40 JKEB O=C1C[C@H](c2ccccc2)CC(Nc2ccccc2)=C1C(=O)Nc1ccc(OC(F)(F)F)cc1 100938165 XBQQNWSBYMNZNI-GOSISDBHSA-N 466.459 6.037 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 101041679 DYEKUGNKBMPPIM-FJEPWZHXSA-N 497.430 6.056 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 101287779 ACZFGGOTAICRIL-MOBKVPTQSA-N 491.341 5.035 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(OC)c3)sc2c1 102709036 LYSODZVVWYZSGY-MRJHHRETSA-N 476.579 5.555 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccccc3F)sc2c1 102875402 CSBQUAADPXFESC-JBCNATCCSA-N 460.486 5.070 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 102929077 HAWXUUKTFPRYGW-GHNGSUTGSA-N 454.737 5.105 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 105546075 RXXKIHICJBTJEH-JWGURIENSA-N 465.506 5.001 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 107682984 DXXRALKXGCNREN-UHFFFAOYSA-N 450.608 5.316 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@]3(CC[C@@]4(O3)[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@H]3O[C@@]324)C1 118936185 MAEFYARHNICCEE-DMTCAPNASA-N 472.710 6.692 30 40 JKEB CCCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O 257198867 KIXWKGKZSPFKJN-UYBGOKLOSA-N 467.718 5.210 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4F)c(Cl)c3)S2)cc1 408531313 LPNBGGGTPVTMHA-MTJSOVHGSA-N 487.383 6.912 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)cc2)cc1 408540972 AGRFXKVCXDVGJV-MUFRIFMGSA-N 466.493 6.532 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)S2)cc1 408759659 IWLRBRBJRXLZHE-IWIPYMOSSA-N 462.546 5.867 30 40 JKEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)N1C 408857790 OYHMNMDAKZZBJB-ZGOJGUPBSA-N 471.793 5.766 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccccc1C#N 408872808 JBUXQZQYPDAIKN-CFRMEGHHSA-N 489.984 5.999 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408908852 DMTCKFWBHKDACN-WGARJPEWSA-N 477.477 5.050 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1ccc(C)cc1 408915066 WVWYMJOQCGAFRB-MNHOXUQWSA-N 478.702 7.698 30 40 JKEB Cc1cc(/C=N\N(c2ccccc2)c2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2 408995081 IPFMRDNUCXYEAE-FSGOGVSDSA-N 450.611 7.078 30 40 JKEB Cc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc2n1Cc1cccc2ccccc12 409035465 JBVNNPAUNJLNQV-JJKQSNDFSA-N 481.415 6.865 30 40 JKEB COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1C#N 409061524 DZZVBHNLQYMPNN-QRVIBDJDSA-N 476.941 6.040 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1Cl 409091351 PPLBNAKWTMUFMX-WODFAGORSA-N 485.049 6.835 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc1 409092776 WOWQNSLTNFOEHG-MQRLXVCBSA-N 465.062 7.864 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O 409104027 YFNVNIAZAORTOO-YBFXNURJSA-N 498.815 6.847 30 40 JKEB C=CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC 409120387 VLVXPCGJZGBHFD-BHGWPJFGSA-N 488.260 5.786 30 40 JKEB CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409168755 SGKLWLSHSFYAGO-KEBDBYFISA-N 487.375 5.355 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1Cl 409211989 PLPGBVCSBOZDGE-OPEKNORGSA-N 489.207 7.127 30 40 JKEB Cc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc(N2CCCC2)c1C 409278558 DREHKYCWWQNYDR-UHFFFAOYSA-N 481.438 5.556 30 40 JKEB Cc1c(Cl)cccc1-c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)o1 409281807 LYKRMVAQRLCQSI-UHFFFAOYSA-N 479.923 6.914 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(O)c(Cl)c1 409289938 PVNPDOXSCVLQGR-UHFFFAOYSA-N 450.281 5.704 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409314130 DUPMJWCQRABFPN-UHFFFAOYSA-N 496.449 6.514 30 40 JKEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409320816 FIVYXXHLYGQCJW-CQSZACIVSA-N 485.338 5.028 30 40 JKEB COc1cccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 2267239 KVLYKDAODMYYQV-UHFFFAOYSA-N 459.337 5.330 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)o1 2762181 HNXMTUPLJVDEIL-NIYFSFCBSA-N 481.614 5.255 30 40 JKEB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C#N)nnc2-c2ccccc2)cc1C 3445423 OSJZXMOHNKYTFX-LJQANCHMSA-N 453.571 5.542 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 3639421 NDUAOCKIQJDTAE-QMHKHESXSA-N 457.617 5.059 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 4066095 QCUZJGZPXOHHCN-DEOSSOPVSA-N 455.595 5.049 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 5918609 HGXCCBGFQSLJOW-RUZDIDTESA-N 493.531 5.775 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)s1 8441693 VODSQSNBIQTBJQ-DEOSSOPVSA-N 472.006 5.738 30 40 JKEB Cc1ccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\C2CCCCC2)cc1 8843076 RZAAPQYTXGXGRA-NPGCFZLRSA-N 470.063 6.828 30 40 JKEB Clc1ccc(CSc2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1 8855378 HGQNVNLQBDMOOJ-YSURURNPSA-N 482.845 7.199 30 40 JKEB Cc1c(OS(=O)(=O)c2ccc(Cl)cc2)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 8993243 QFBMBDFUYGGKCG-YDZHTSKRSA-N 479.941 5.524 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 9275645 UKNLUMPSICQDOC-FQEVSTJZSA-N 478.551 5.158 30 40 JKEB O=C1N/C(=N\N=C\c2c3ccccc3cc3ccccc23)S[C@H]1Cc1ccc(SC(F)F)cc1 13305885 AELHEOIDJIUEIE-ZHDAQUIUSA-N 491.588 6.472 30 40 JKEB COc1ccc(-c2cc(-c3cccc(F)c3)c(C#N)c(Sc3ncccc3[N+](=O)[O-])n2)cc1 13575926 WIPKCVLHZSZSRU-UHFFFAOYSA-N 458.474 5.889 30 40 JKEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1oc2ccccc2c1COc1ccccc1 13592617 DSIQQBJTLSKRSQ-ULJHMMPZSA-N 467.521 5.543 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)nnc1-c1ccco1 14059986 DSGMNDDRCKGLMW-HNNXBMFYSA-N 483.663 5.763 30 40 JKEB Cc1ccc2sc(-c3ccc(/N=C/c4cc5c(cc4Br)OCO5)cc3)nc2c1 14922910 DIMLJQQWWKGSOD-BHGWPJFGSA-N 451.345 6.514 30 40 JKEB O=[N+]([O-])c1cc(/C=N/CCCCCC/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl 18044071 ZIWYILKGDHAREU-RNIAWFEPSA-N 451.310 5.908 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCc1ccc(F)cc1 20763363 OGWDGOXFOPTFFF-MZJWZYIUSA-N 487.369 5.698 30 40 JKEB CC(C)c1cccc(C(C)C)c1NC(=O)CO/N=C(/N)c1cccc(OCc2cccnc2)c1 58008808 XEQANEGZTMZQDV-UHFFFAOYSA-N 460.578 5.183 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C 96803916 VOXKDWZDWIVAFM-LNEVDLFMSA-N 491.660 7.774 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccc(OCC)cc1 97464933 VNJJIXFXDASIOV-IAUUDGPGSA-N 460.983 5.770 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)S/C1=N/c1ccc(OCC)cc1 100259665 ZJQBRSVDOQCSKV-PTGCCOHDSA-N 489.641 6.515 30 40 JKEB N#CC(C#N)[C@@H](C1=C(O)[C@H](c2ccccc2)C(=S)[C@H](c2ccccc2)C1=O)c1ccc(Cl)cc1 100683644 JHLGZEJHQPOMRM-KMDXXIMOSA-N 482.992 6.419 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Br)c2)cc1 102932589 LMZYFRNEVRGCGW-WOOAAIBNSA-N 499.386 5.157 30 40 JKEB CCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(CCCC)cc3)c(O)c2)cc1 103017074 NCSKFRMHRLPBFC-AWSUPERCSA-N 487.640 8.054 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl 103370737 CVROYBWFDFRILS-JXDROGBKSA-N 494.960 5.409 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/N=c3nc(O)c4ccccc4n3-c3ccccc3)o2)c1 408732443 RNFXRTGTJMVAOA-JFLMPSFJSA-N 485.887 5.488 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3/SC(=Nc4ccc(Cl)cc4)NC3=O)c2)cc1 408753443 PWQWPOBJNZXJKM-KGENOOAVSA-N 484.986 5.308 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O 408818029 XPXLGAQBPPQMEG-STZFKDTASA-N 463.356 5.506 30 40 JKEB C#CCOc1c(Cl)cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OCC 408820798 YVEVVNYKVIPZEE-HHHXNRCGSA-N 457.957 6.577 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)ccc1OC(C)C 408912730 RDJJDDJHLPNLLZ-HSHJPCDPSA-N 472.610 6.329 30 40 JKEB C/N=C1/S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C(=O)N1C 408930477 XNNFPDZSFCQCJK-GWVBHJPQSA-N 496.224 5.323 30 40 JKEB Fc1ccccc1COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl 409038107 USXCXVHPZPULHS-SBXMUCCLSA-N 481.170 6.425 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(CC)C1=O 409056768 IIFQTHWPNSDPBU-BVGVAWRYSA-N 460.555 5.951 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(CCCc3ccccc3)C2=O)c(C)n1-c1ccccn1 409253480 UYIUZVAPVZKHEO-KHCRVHBUSA-N 492.648 6.726 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2Cl)cc1 409277608 BHWQIJSRRQYGDJ-UHFFFAOYSA-N 482.765 5.582 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc2ccccc2o1 409344872 JKSYLJHVFYDOCR-UHFFFAOYSA-N 475.599 5.420 30 40 JKEB COc1cc(/C=C2\Cc3ccccc3C2=O)cc(Br)c1OCc1ccc(Cl)cc1 409372877 PJPRVUVIHRHINZ-VCHYOVAHSA-N 469.762 6.513 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cc(F)c(N4CCCC4)cc3C)C(=O)N2Cc2ccco2)cc1 409373112 LUIFCNUNJCIEQE-DMMFFJLOSA-N 491.588 6.140 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccccc2)O[C@@H]1c1cc(OC)ccc1OCC(=O)O 585267629 QUAXPAZDAZKBKX-YQHHHJOQSA-N 492.999 6.991 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(Cl)cc2)o1 1531310172 MRUOETYQHMPJPO-VULFUBBASA-N 484.781 6.297 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1 1408518 OOOBGDOIOAOOFU-UHFFFAOYSA-N 481.951 5.768 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C 2502001 RAYQODBKYPFYKL-RUZDIDTESA-N 454.526 5.042 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2cc(/N=C/c3ccc4c(c3)OCO4)c(Cl)cc2Cl)cc1 3075001 XEOYYFDNFMQJPR-BHGWPJFGSA-N 463.342 5.582 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3nc(-c4ccc(Cl)cc4)oc3c2)c1O 3102941 QJUAHOMLDONGHQ-AUEPDCJTSA-N 472.682 6.275 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 3271518 PREIGTNLMJNNOQ-UHFFFAOYSA-N 477.417 5.643 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 6245975 ZGLFOEKYGDHFTJ-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB C/C(C/C(C)=N/c1cc(C(C)(C)C)ccc1C(C)(C)C)=N\c1cc(C(C)(C)C)ccc1C(C)(C)C 8398178 FQXWOGBMXRPYQX-RSVUCGLWSA-N 474.777 10.152 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3o2)cc1Br 8398920 WBJSQHCFLGCLMM-FOKLQQMPSA-N 468.263 5.630 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc(F)c3)sc2c1 8817923 HXSWAPLRMQWVKB-OAQYLSRUSA-N 462.502 5.737 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 8896832 BGSABDZEUJPFAA-QHCPKHFHSA-N 488.540 5.789 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9354039 XYPHWHDVOYPJQD-WTYVLRPYSA-N 497.591 5.967 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9360903 GGZPAOMEVDNCJB-HSZRJFAPSA-N 496.947 5.607 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccc1 9448638 HMALEOVPGVUNSV-UHFFFAOYSA-N 452.889 5.534 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1ccc(Cl)cc1 9504712 NDVGDDANAFYTGI-MHZLTWQESA-N 490.003 5.866 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccc2c(c1)OCO2 9575676 DTDNDJNBSZFIMY-YXSASFKJSA-N 455.249 5.558 30 40 JKEB C=CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N/S(=O)(=O)c1ccc(C)cc1 12040550 KWKYKCXRDADYPH-CYYJNZCTSA-N 490.606 5.220 30 40 JKEB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccccc3-c3ccccc3C#N)c2)cc1 12605543 WIFQTKXBXJXZSU-UHFFFAOYSA-N 483.549 5.287 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 13553022 WXTQMLBTFKMODH-NRFANRHFSA-N 452.894 5.208 30 40 JKEB N#Cc1c(-c2cccc(F)c2)cc(-c2ccc(Cl)cc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O 13574155 LYNHIQNIFSNBDX-UHFFFAOYSA-N 489.915 6.952 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SC(C)(C)C(=O)Nc3cccc(Cl)c3Cl)n2)cc1 13578797 QIRMGDGQEIOHAO-UHFFFAOYSA-N 472.397 6.445 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 13842017 JOIUCUFDRFHLHT-UHFFFAOYSA-N 482.915 5.446 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 13881647 DGCWECCULFOHPD-BDOZFWBASA-N 470.550 5.754 30 40 JKEB O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1Cl 15277131 OKMXTXQXECSAFF-UHFFFAOYSA-N 474.716 5.799 30 40 JKEB CCc1ccccc1NC(=O)c1c(/N=C/c2cc(OC)c(OC)cc2OC)sc2c1CCCC2 15946421 IKIGFTTZLXDGTJ-LQKURTRISA-N 478.614 6.218 30 40 JKEB COc1cc2c(c(OC)c1)[C@H](c1cccnc1)C1=C(C[C@H](c3ccc(OC)c(OC)c3)CC1=O)N2 18199768 NOQHFWPUGDTGQQ-HFJWLAOPSA-N 472.541 5.074 30 40 JKEB COc1cc(C(=O)/C(=C/c2cccc3ccccc23)c2nc3ccccc3[nH]2)cc(OC)c1OC 32642211 WMJVZPLHUCSLJM-JCMHNJIXSA-N 464.521 6.165 30 40 JKEB COc1ccc(NS(=O)(=O)c2cc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)ccc2Cl)cc1 32693822 BSIWPAHDNUYXGT-PCLIKHOPSA-N 497.016 5.644 30 40 JKEB CC(C)CC1CC(=O)C(=CNc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)C(=O)C1 33861605 IEGRXOHKVPHWIU-UHFFFAOYSA-N 466.887 6.436 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(Sc3ccccc3)o2)S/C1=N/c1ccc(OCC)cc1 97464940 BBMMVLMFHLMEDU-PWQIAPGQSA-N 464.612 6.844 30 40 JKEB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 97945002 PSCYQHWWNLJNEV-UHFFFAOYSA-N 480.617 5.085 30 40 JKEB CCCCCCCCCCCCCCCCCCn1c(/C=C/c2ccccc2)nc2ccccc21 97971182 ZQANBMIGQUANKY-BYYHNAKLSA-N 472.761 10.468 30 40 JKEB CCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCC 100049285 HEJZJSIRBLOWPD-WCWDXBQESA-N 452.720 8.471 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 101287226 DLEUJMVQCQSUMK-CJJGVWJISA-N 482.580 5.566 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 102482357 FGGZMCUKCANYFO-NXLSWJSLSA-N 499.051 5.410 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(Br)cc(Br)c2O)sc2c1CCCC2 102658660 DJYVACVVCWVZQO-NKVSQWTQSA-N 487.213 5.785 30 40 JKEB C=CC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(C(F)(F)F)cc1 103371433 ZUWBCPGEDVCSGH-UDZUWQRZSA-N 453.436 5.806 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1 408530204 LHCYZQDHOWEVHE-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB C=CCOc1c(Br)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408554244 CAKCTIFLNXOLMG-LJQANCHMSA-N 454.773 5.455 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 408630462 UXYLXDCZNDXPCJ-UHFFFAOYSA-N 470.978 5.123 30 40 JKEB C=CCc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc(OC)c1OCc1ccc(Cl)cc1 408740399 BPQAHQINJXUUQX-HYARGMPZSA-N 493.386 7.291 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)nc1 408748936 CUFSLNRXCBOGAO-JAHAZDFLSA-N 486.142 6.628 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1 408897316 MOJSDXNOPCRZPR-UHFFFAOYSA-N 464.945 6.056 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 408918123 GIZWIFLRJVKKRI-MAELQIJGSA-N 458.539 5.588 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408940219 NQYQLOTWNNPBMS-ILHMCOAFSA-N 454.573 7.429 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)o2)cc1 408981035 YJCRQTDYRYBTIT-LQKURTRISA-N 456.567 7.567 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OCc1ccc(Cl)cc1Cl 409115081 IHXDZHYLZQALNQ-UHFFFAOYSA-N 456.413 7.538 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(OCC)c1OCC 409156732 GVZGYSXWQMIQFT-PXLXIMEGSA-N 480.586 5.196 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3)c(Br)c1)[C@H]1C=C[C@H]2CC1 409160276 FQCWPBRYRXUACK-RDIJVTLHSA-N 499.792 5.213 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4Cl)NC3=O)c2C)cc1 409187648 SVWHLSWIWKPEFO-BKUYFWCQSA-N 486.424 6.691 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1 409234412 WKVFXIPPIFZCOP-YDZHTSKRSA-N 461.949 6.374 30 40 JKEB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)cc1 409246991 FOLMSFJRKWVLGO-FZFZTRJPSA-N 479.561 5.980 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c([N+](=O)[O-])c1 409311556 AOBLTXUTWVHGLQ-CQSZACIVSA-N 487.354 5.250 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409358964 IBKLEQNDOJFTHX-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB Cc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2)cc1 409384848 FMUFYVZGKSKXTO-IBGZPJMESA-N 490.698 6.575 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2C)[C@H](C)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037875005 HURCXKHHMCWTLI-GHCZAOPSSA-N 473.407 6.355 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1cccc(C(=O)O)c1 2037879868 UZTSDZJZWSBSNI-SSUZURRFSA-N 467.392 7.870 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 2190959 DBWZWWGEUUDLBT-GAJHUEQPSA-N 471.619 5.545 30 40 JKEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 2636564 DZDWSEVGGKQEOQ-RUZDIDTESA-N 453.656 5.504 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2c2nc(-c3ccccc3)cs2)cc1 3073420 OQVFPMXQDOMWMA-QFIPXVFZSA-N 458.583 5.903 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 6246077 GIIQKEZSPGOMPR-UHFFFAOYSA-N 461.417 8.195 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9353176 GCXQJQQGMAQAAP-UZTOHYMASA-N 483.564 5.577 30 40 JKEB CC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2c(F)cccc2Cl)C3=O)cc1 11868616 YJKPGGJWPBCTAV-UCQKPKSFSA-N 450.893 6.612 30 40 JKEB COc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc(-c2nc3ccc(C)cc3s2)cc1 12406246 HRVBVKNYRYEUER-RXNBXSCISA-N 481.621 7.034 30 40 JKEB Brc1cccc(/C=C/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1 13892659 OBGKIEKRPIUHPH-MLZQUUFASA-N 482.175 7.436 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14408086 PCXAUFIWWORPDT-IEFLJDMPSA-N 486.571 5.853 30 40 JKEB CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC)cc1 15009569 WRIRFAQPWOVFLJ-HSIVCTKQSA-N 488.565 5.596 30 40 JKEB O=[N+]([O-])c1cccc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)c1 16545911 GLQCGYDZXBZDRA-FOKLQQMPSA-N 456.245 5.875 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc4ccccc34)ccc2O1 16750473 APRXQKDSQFNQJP-MYUZEXMDSA-N 476.532 5.337 30 40 JKEB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2-c2nc3ccccc3s2)C1 16890372 QJDQPITZRVWZFV-UHFFFAOYSA-N 458.568 5.053 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OCC)c2)SC1=S 26642153 AHIHMWUYCQGMII-MOSHPQCFSA-N 460.020 6.013 30 40 JKEB Cc1ccc(/C=C\C(=O)c2ccc(OCc3ccccc3)cc2OCc2ccc(F)cc2)cc1 33376683 GWVZCXYHBLAGLK-AQTBWJFISA-N 452.525 7.188 30 40 JKEB N#Cc1ccc(Oc2cccc(C(=O)OCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2)cc1C#N 35140463 QNNMTIUYAYNSGB-UHFFFAOYSA-N 491.459 6.280 30 40 JKEB CC(C)(C)c1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1 36628868 GMAQORLYKKYYPI-JLHYYAGUSA-N 474.992 5.630 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1ccccc1 59106033 PVUGZQAJICZZSP-HYARGMPZSA-N 482.964 6.348 30 40 JKEB C#Cc1cccc(N(Cc2ccco2)C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)c1 72240585 UJXUXKSYULYBDX-BUHFOSPRSA-N 485.540 5.788 30 40 JKEB C#Cc1cccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2scnc2C)c1 72271725 LZNUJKGLURKJGA-UVVVPPGDSA-N 495.029 5.247 30 40 JKEB CCCCCCCC1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(C(=O)OCC)cc2)[C@@H](C)CC)CC1 97995690 SLPHCQKKKWGCOG-UIFSEVMZSA-N 486.697 6.500 30 40 JKEB O=C(NC(Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 100228687 NOWUCCOTVZIBQQ-UHFFFAOYSA-N 470.641 5.430 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 100439671 QDOLEKHYRPPHEC-NHFXJNLRSA-N 468.387 5.240 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1O 100503685 VWSGQUAACDVGPI-RPPGKUMJSA-N 485.765 7.074 30 40 JKEB CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC(=O)[C@]3(CCC4(C)C)CC[C@]21C 100744233 HYYIFEJGPOPWTL-UMYOMSLDSA-N 469.710 7.234 30 40 JKEB biogenic COc1ccc(-n2c(/N=C/N(C)C)c(C#N)s/c2=N/C(=N/c2ccccc2)c2ccc(C)cc2)cc1 100865620 JZSLZEKAOIOPPB-BCGNGDQFSA-N 494.624 5.628 30 40 JKEB CC1(C)CC(=O)C(C(c2ccc(C#Cc3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 101842911 DVBJJAXWAQKFNE-UHFFFAOYSA-N 468.593 5.319 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1 102875825 AHRJZTIJUXRHIO-MRJHHRETSA-N 462.477 5.509 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccccc1Br 103550773 QTYGADBZUNSXKC-UHFFFAOYSA-N 455.061 5.931 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccc(C)cc1 408590280 HDWQOFWXXSYIGI-VULFUBBASA-N 499.361 6.194 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2ccc3c(c2)C(=O)Nc2ccccc2O3)o1 408721124 KZHKGMXJJNJGOK-VULFUBBASA-N 455.426 5.972 30 40 JKEB O=[N+]([O-])c1ccccc1-c1ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)o1 408721534 SGMBDNWSFJPPJS-WYMPLXKRSA-N 477.274 6.276 30 40 JKEB Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(C)c2C)o1 408728977 BIAQBUQZTJQBGB-RPPGKUMJSA-N 498.503 5.604 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3cccc(Cl)c3)S2)cc1C 408814597 HJDGAPKZXZNWSN-QRVIBDJDSA-N 483.420 7.081 30 40 JKEB Cc1cc(/C=N\c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1 408912473 GTILNQZPIIWFFS-KYHGBAKBSA-N 477.479 8.619 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C(=O)N2C(C)C)cc1 408914031 SDBXKNWHXFBYME-PIINERKHSA-N 487.581 6.495 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/c3ccccc3)N(CCOCC)C2=O)cc(OCC)c1OCC 408929409 YRKKPPSWXDBJST-DLYLFGHVSA-N 480.630 5.853 30 40 JKEB Brc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)oc1N1CCOCC1 408934653 CSMZGPZZODOITI-MFKUBSTISA-N 451.320 6.043 30 40 JKEB COc1ccc(Br)cc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O 408963089 MKZDYBQLWSXJNP-RIYZIHGNSA-N 458.164 5.656 30 40 JKEB O=C1NC(=Nc2cccc3ccccc23)S/C1=C\c1ccc(Sc2nc3ccccc3s2)o1 408988153 CWYJRMNAUPRQIH-STZFKDTASA-N 485.615 7.085 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3ccc(Cl)cc3Cl)sc3c2CCCCCC3)c1 409014580 NCOIYEZUAILKPO-WKULSOCRSA-N 485.480 8.334 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1Cl 409015361 RSBXGYLPEJZITO-OTWJJXBCSA-N 465.800 6.171 30 40 JKEB CCOC(=O)COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC 409090102 KYERXXOALBMOKW-HDFIIFABSA-N 454.592 5.472 30 40 JKEB Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 409117872 MAMWDHZSYNMHHI-MQRLXVCBSA-N 489.666 7.889 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12 409217842 XIMSLIUWSORJNZ-WPWMEQJKSA-N 459.574 6.734 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N/c2ccc([N+](=O)[O-])cc2)cc1 409218037 GXBNINCVCAGROK-ZMOGYAJESA-N 468.307 5.434 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccccc1 409248277 OYGRYQKYOQMJMW-BUVRLJJBSA-N 479.001 6.518 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(OC)cc1 409312413 LNHCBUZYHOVYQK-UHFFFAOYSA-N 479.378 5.183 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409360773 NFDZYWKNQQJAHG-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(C)cc1 409404611 QFNPDBIAVIPEFF-UHFFFAOYSA-N 475.548 5.842 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccc(OC)cc2)O[C@@H]1c1cc(OC)ccc1OCC(=O)O 585266681 GCWLMAJCPNDXLD-QAQXJPMASA-N 488.580 6.346 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1C 1531303328 AMVWTQZXQJDVON-WGOQTCKBSA-N 467.411 5.292 30 40 JKEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 843594 HKKGVUUNPLDQGO-MLNTVTBVSA-N 473.598 5.288 30 40 JKEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 1515017 UJKGFRANQLGNLS-CYXNTTPDSA-N 465.940 5.633 30 40 JKEB O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21 1707218 VCKXZWWZOWEZJW-UHFFFAOYSA-N 470.864 5.206 30 40 JKEB in-vitro CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 2031118 SPHYDLAJVRRAKZ-RUZDIDTESA-N 452.639 5.870 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N\c2cccc(C)c2)N(c2cccc(C)c2)C1=O 2729021 SGTLTLYGCWCCMK-VJJXQLHZSA-N 464.590 7.274 30 40 JKEB COc1ccc(Oc2cccc3c2C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)[C@@H]3c2ccccc2)cc1 3133486 UWGWFQPCJYQVHS-XINPKYKWSA-N 487.599 7.522 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S 3765899 WQPZTMFQZUJXSU-WQRHYEAKSA-N 480.836 6.069 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(O)cc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21 4091138 YBLYZVIPKGZMHV-SMTACHQSSA-N 494.041 6.262 30 40 JKEB O=C1c2ccccc2-c2ccc(-c3nc(-c4ccc(C#Cc5ccccc5)cc4)[nH]c3-c3ccccc3)cc21 6446352 OCVFJBWTQYQJHQ-UHFFFAOYSA-N 498.585 8.022 30 40 JKEB O=C1/C(=N\Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 8398110 GNNQKVAWXXOVNI-QQTULTPQSA-N 499.270 5.029 30 40 JKEB CC(=O)C(=N\Nc1ccccc1)/C(C)=N/CCCCC/N=C(C)/C(=N/Nc1ccccc1)C(C)=O 8409966 YNOVIANJADGJGL-BUEZNKLOSA-N 474.609 5.193 30 40 JKEB COc1cccc([C@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 8415170 FDERFNJBMMJLSN-QFIPXVFZSA-N 482.527 5.225 30 40 JKEB C/C(=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(C)c2)n1)c1ccccc1 8809550 ARQXQJRDQMIMGF-FDAWAROLSA-N 468.521 5.720 30 40 JKEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820984 GSUQSSQMLLECAQ-GIJQJNRQSA-N 467.736 6.938 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(CC)cc2)cc1C 9019890 DKKQJESYVBSFQC-RUZDIDTESA-N 465.590 5.351 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)n1 9125094 XGNKGFGGWRYXSQ-KRWDZBQOSA-N 452.992 5.472 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9282473 ZSIXOBZLAREQTG-RUZDIDTESA-N 456.542 5.210 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9301861 QGICCNNSFDHIMK-FQEVSTJZSA-N 480.929 5.724 30 40 JKEB O=C1N/C(=N\c2cccc(Br)c2)S/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 9311685 SWBAFRSAUFAXMJ-WQRHYEAKSA-N 469.316 5.299 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 9333868 DNGIZLYUWQXTPM-HSZRJFAPSA-N 470.550 5.786 30 40 JKEB CCC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 9357729 GFPOILCIZSXVCS-SGCVIQOPSA-N 480.431 6.237 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc23)c1 9459495 HRASUYPERAANDD-VTNSRFBWSA-N 490.611 6.216 30 40 JKEB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1 12645007 VPCSQRQOASABAM-MRXNPFEDSA-N 498.999 6.060 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(N=C=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 12661079 VQWHXXYGQNAQAN-LXNGFQBPSA-N 451.695 7.301 30 40 JKEB biogenic CC(C)(C#CCN1CCC(Cc2ccccc2)CC1)OCCOC(c1ccccc1)c1ccccc1 13689598 QECLDWOPIKTWGV-UHFFFAOYSA-N 481.680 6.546 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(C)c(C)c3)NC2=O)cc1OCC 13914563 LWCDLSFIGBWIOZ-CIAFOILYSA-N 487.419 5.921 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1c1ccccc1CC 15015516 IRVCIOCOWZBKFK-BLEOTABNSA-N 458.583 6.334 30 40 JKEB COc1cc(/C=C/C(=O)c2cccc(O)c2)ccc1OCCOc1cccc(Br)c1 15545293 JOMYVPCHIDLOJU-CSKARUKUSA-N 469.331 5.517 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 20647969 OAMNMKOFZPJRSV-SACGZBECSA-N 460.574 5.470 30 40 JKEB CC(C)(C)c1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)cc1 36629019 KQNJBRJLADKPMT-AWNIVKPZSA-N 458.537 5.116 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 59193881 HKFPYZMLHLNUTE-CVKSISIWSA-N 488.525 5.701 30 40 JKEB CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 77312070 AHLBNYSZXLDEJQ-WKAQUBQDSA-N 495.745 6.882 30 40 JKEB biogenic,in-vitro Cc1ccc(-c2noc(C3CCN(c4oc([C@H]5C[C@H]5c5ccccc5)nc4C#N)CC3)n2)cc1 96346473 PIKGJQSJXWDLMR-VXKWHMMOSA-N 451.530 5.560 30 40 JKEB O=C(Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F)c1cccc(C(F)(F)F)c1 100916295 JWNJFRWJLQKLOY-UHFFFAOYSA-N 468.279 5.576 30 40 JKEB CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCOC(C)=O 100923474 NGWRIQMWHOPTKN-UHFFFAOYSA-N 480.818 10.281 30 40 JKEB CCCCCCCCCCCCNC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12 101674702 ASFVZGNJKVRSIQ-UHFFFAOYSA-N 458.646 7.743 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102537952 MLWVGOZNWJYTHQ-HFEWCJDKSA-N 485.521 5.448 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(F)c3)sc2c1 102878237 DLVDOIJMYZELCM-YDJIHCHBSA-N 464.474 5.053 30 40 JKEB CCCCCCCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(Cl)cc1 103124575 ABWDPIQFJVMSAJ-UHFFFAOYSA-N 485.097 7.307 30 40 JKEB C(=C\C=C\Nc1ccc(/N=N/c2ccccc2)cc1)\C=N/c1ccc(/N=N\c2ccccc2)cc1 104104228 AHKNGFDHCPDDJO-SZKCNZSDSA-N 456.553 9.402 30 40 JKEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223141855 VTHVKTIEFKVBAP-VWLOTQADSA-N 481.423 5.478 30 40 JKEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2cccc(COC)c2)S1(=O)=O 224579371 WYXFTEPZBQZFHE-UHFFFAOYSA-N 495.000 5.220 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(F)cc1 408529044 GQIGOTHCHREFBG-UCQKPKSFSA-N 482.964 6.348 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 408541071 XPIOBYQNJJBDDO-UHFFFAOYSA-N 456.026 6.780 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1C 408560501 JFCMYTVZBWHDIB-UHFFFAOYSA-N 453.450 5.438 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1Cl 408751018 VLLOEQQIUFTHSD-YSURURNPSA-N 491.729 5.439 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccccc1OCc1ccccc1 408752878 LIJDHQLXUOLAKS-CIAFOILYSA-N 465.918 5.719 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1-c1ccc(Cl)cc1 408779897 NBOBXFODVJIPOP-NDENLUEZSA-N 486.822 6.402 30 40 JKEB C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408846650 YAJWBWDZEOZYKR-HXUWFJFHSA-N 468.336 5.137 30 40 JKEB CCOc1cc(/C=N\Nc2ccccc2)c(Br)cc1OCc1ccccc1Cl 408850091 FQYJMZSWEWCYTR-QFEZKATASA-N 459.771 6.526 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C 408911266 MPFLFLBZXWSLAH-AUCMGLCLSA-N 460.353 5.598 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C)cc3)c(OCC)c2)C2=C1CCCC2=O 408922248 OFDKWJAGFFDTOS-UHFFFAOYSA-N 499.651 6.796 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OC)c(C)c2OC)S/C1=N/c1ccc(N2CCCCC2)cc1 408928977 NNKZWPPCFREGSY-MGIMXWHHSA-N 465.619 5.626 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1ccccc1 408939760 UGLIECPHXQYBBJ-JTUXUYRKSA-N 477.542 5.804 30 40 JKEB CCCCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccccc1 408956051 ZRGQOIMRAJZBSU-HXBSJJRASA-N 484.213 6.209 30 40 JKEB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2C#N)c(Cl)c1 409034369 NLCNKMKNLQSSAR-HMAPJEAMSA-N 459.958 5.395 30 40 JKEB O/N=C/c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1Cl 409045019 XLJUJQLNYYZSAQ-KPSZGOFPSA-N 453.945 5.906 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1O 409073541 ZUQZVBHYMBNPNO-UHFFFAOYSA-N 471.981 5.206 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O 409115084 JXNGBJDSANFWCU-DEDYPNTBSA-N 486.977 5.287 30 40 JKEB COc1ccc(Cl)cc1/N=C1/S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)C(=O)N1C 409163715 WSYWGPMHNBJWPQ-QTVFPPQESA-N 483.933 6.059 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1 409248648 LTIXLSXGOYBPTK-JVWAILMASA-N 499.035 7.581 30 40 JKEB Cc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc(N2CCCC2)c1C 409297377 KZNWJMVBNTXYFZ-UHFFFAOYSA-N 496.998 6.562 30 40 JKEB C=CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1Cl 409320501 QBPUQJLPGOFQEY-UHFFFAOYSA-N 460.759 5.212 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 409360799 NLZXDJJHFIIMOD-UHFFFAOYSA-N 487.094 6.153 30 40 JKEB CCN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)SC1=Nc1ccccc1 409392785 NQQJMSAIDYPYMI-NLIPKUAKSA-N 485.565 5.693 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1531244927 CHBDUAPITBRYTL-RWPZCVJISA-N 498.465 6.294 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)c(Cl)c1 1531297082 MFVPBZLNGABLIU-FOKLQQMPSA-N 453.167 5.691 30 40 JKEB O=C(OCCCC(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565661225 WRJRKLBQVOJWKF-UHFFFAOYSA-N 482.208 6.366 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccc1I)Nc1ccccc1N2 1077687 OWCDHNYCVJYFPN-PSLXWICFSA-N 498.389 6.332 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Cl)c1O 1434718 QEZNAQIFPZSAKI-MRDQGFSESA-N 460.961 6.342 30 40 JKEB O=C(C#Cc1ccccc1)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 1628803 GPUBFXAMLNUTNX-UHFFFAOYSA-N 479.583 7.014 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1 1794224 KDMMICGMEAYUCP-UHFFFAOYSA-N 465.362 7.182 30 40 JKEB CCOc1cccc(/C=C2\S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)c1OC 2073772 CVLJXBSWQZVPFE-NKXCCORXSA-N 458.583 6.519 30 40 JKEB COc1ccccc1/N=C1/S/C(=C\c2cn(CC(=O)O)c3ccccc23)C(=O)N1C1CCCCC1 2175892 OMGRYKLZKSHUPJ-ZKEFIBFISA-N 489.597 5.671 30 40 JKEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Br)cc3)ccc2C1=O 2213353 DTLQSGBOERRHFO-QQAHGDJHSA-N 475.338 6.352 30 40 JKEB CCCCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC 3633810 VIYNIKXPUJTPBK-SSEXGKCCSA-N 469.581 7.008 30 40 JKEB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(Cl)cc2C#N)c1 8693986 SFJQHCIGMFBGNQ-UHFFFAOYSA-N 489.384 5.724 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 8888211 CEHTXRPGMGOWEF-VGHNRZQDSA-N 474.771 7.020 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 8914202 YWJYIEJXTVJOJX-DEOSSOPVSA-N 460.530 5.677 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccc(Cl)c1 9007956 IHGFHCCPADIANW-MOBKVPTQSA-N 491.415 5.156 30 40 JKEB Cc1ccc(/N=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1C 9259765 XIMQFBWXLPMKHM-QXPFVDMISA-N 471.560 8.087 30 40 JKEB N#Cc1c(/N=C/c2ccc(/C=N/c3sc4c(c3C#N)CCCC4)cc2)sc2c1CCCC2 9434854 CELKOLVLXPWYKI-CMNXJCJSSA-N 454.624 6.812 30 40 JKEB COc1cccc(COc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)c1 9576133 MGZZMGFZYVMZNZ-RMORIDSASA-N 450.874 5.410 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)S1 9907470 VGECJOPVCROGPG-VCHYOVAHSA-N 483.962 5.389 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O)c1ccccc1 11869148 ILYHXSGGEUKEHQ-RISWYLRJSA-N 460.482 5.003 30 40 JKEB biogenic CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 12601199 CXDCBVVFXOBPGE-QHCPKHFHSA-N 476.458 5.761 30 40 JKEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(Oc3ccc(Cl)cc3)c2)NC(=O)N1 12656481 DQPUXHARTGJLLX-QFIPXVFZSA-N 453.325 6.297 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 13301039 DKINYUAPIRVHMZ-MFKUBSTISA-N 456.414 5.321 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 15018313 RDYUQOUXEIBHRD-VJJXQLHZSA-N 464.590 7.274 30 40 JKEB COc1ccc(NC(=O)c2ccc(NN=C3c4ccccc4-c4ccccc43)c([N+](=O)[O-])c2)cc1 15227876 PQHRAHNRWVXRAC-UHFFFAOYSA-N 464.481 5.701 30 40 JKEB Cc1c(CCC(C)C)c(N2CCN(CCn3c(C)ccc3C)CC2)n2c(nc3ccccc32)c1C#N 20057824 UQKFSFKJJMAXPT-UHFFFAOYSA-N 482.676 5.497 30 40 JKEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O 33155030 DFQSHJOBCXXUNT-YUMHPJSZSA-N 468.597 6.205 30 40 JKEB CCCCCCCOc1ccc(-c2nc(-c3ccc(C4CCC(CCCCC)CC4)cc3)no2)cc1 33354218 FCXGUCUMTFYKNU-UHFFFAOYSA-N 488.716 9.607 30 40 JKEB COC1(OC)[C@@]2(Cl)C[C@H](CC#CC(C)(C)Br)[C@]1(Cl)C(Cl)=C2Cl 35188558 GCKPGMDLCQIZGI-FZZIBODNSA-N 451.015 5.220 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 59105729 PGQWPOQYAICPKB-LPYMAVHISA-N 479.489 5.213 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3C)NC2=O)cc(OCC)c1O 59248758 VYKJFRMVVADMBS-UNOMPAQXSA-N 473.392 5.482 30 40 JKEB COc1ccc(OC)c(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c1 59463735 NGKORVDNNGDRMK-VULFUBBASA-N 479.945 6.807 30 40 JKEB COc1ccc2c(c1)c(C(=O)C1=Cc3cc(OC)c(OC)cc3CCN1C)c(C)n2Cc1ccccc1 62001434 ANYDRSQFAUOMBP-UHFFFAOYSA-N 496.607 5.736 30 40 JKEB biogenic CCCCCCCCOC(=O)[C@@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@H](O)c1ccccc1 97949453 WPFJZNLMUCMLGJ-IOWSJCHKSA-N 499.651 6.311 30 40 JKEB CCCCCCCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 97951379 NMMVOJHWZLIEQN-DEOSSOPVSA-N 499.652 5.916 30 40 JKEB O=C1/C(=C\c2cc(F)ccc2F)[C@@H](c2ccccc2)c2cccc(Oc3ccc(Cl)cc3)c21 100333086 ZRHLHBLBSWIZHT-VFHYMGCCSA-N 458.891 7.822 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(Cl)c4C)c3C)C(=O)N=C2S1 101100514 DWMBWPLCKAZNSF-LKYSWNIESA-N 496.080 7.036 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C 102377686 OEAGTGVHOVJGFL-NXLSWJSLSA-N 476.960 5.453 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 102689927 HQQNTUZRFYWGMZ-RSXGOPAZSA-N 481.379 6.809 30 40 JKEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 102863863 ZEIDOMIVMXZGKS-NGAXIMOQSA-N 483.564 5.073 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102865670 HBOPLODVHPWNQJ-PGVNHDJNSA-N 476.579 5.610 30 40 JKEB CCCCCCCCCCCC(=O)[C@H](CCCCCCCCCC)C(=O)Nc1ccccc1 104324521 FIRHYHWBMCOUNC-NDEPHWFRSA-N 457.743 9.262 30 40 JKEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 226341205 UJMSHKRSKDOUBL-VOTSOKGWSA-N 484.571 5.634 30 40 JKEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(F)cc2Cl)c(Br)c1 226341562 PCGLBMRGZIQHEH-ZZXKWVIFSA-N 458.110 5.664 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 253500140 XNZIMRUZBOZIBC-PVRIEBHDSA-N 470.738 7.178 30 40 JKEB biogenic C=CCOc1c(Br)cc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O 408527742 BOZWQCMLYUBNFO-YBEGLDIGSA-N 494.208 5.668 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2c3c(cccc13)CC2 408561067 XRHSEZDBHJCMTO-UHFFFAOYSA-N 490.632 6.191 30 40 JKEB CCCCCCCCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1 408588408 WBHMSYHLMJPKTB-UHFFFAOYSA-N 451.348 6.283 30 40 JKEB N#Cc1ccc(COc2ccc(Cl)cc2/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1 408632371 FBMTZRPIQZQNTP-UUYOSTAYSA-N 462.914 6.150 30 40 JKEB CCn1c(N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)nc2ccccc21 408692601 QLJZSGNORQULAP-CVKSISIWSA-N 479.378 5.852 30 40 JKEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1 408720856 FYVFOBORRAENCE-ODLFYWEKSA-N 454.891 5.198 30 40 JKEB Brc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 408729972 CWQMMXXCGYNCOV-NJZRLIGZSA-N 477.405 8.324 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)S2)cc1Cl 408738504 LBPVUGSXENDKEC-MYYYXRDXSA-N 472.013 6.851 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1cccc(F)c1 408739675 ZBFTWDDMGLYECT-QRVIBDJDSA-N 482.964 6.267 30 40 JKEB CC(=O)Oc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O 408754137 IPYMWUIPAHAXPP-SXGWCWSVSA-N 496.180 5.029 30 40 JKEB O=S(=O)(N/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1)c1ccccc1 408888274 YJAPHUJCTPMWGG-WGOQTCKBSA-N 495.398 5.494 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1c(C)cccc1C 408907366 MNRXPDCTAVXGIK-RMKRFDHFSA-N 464.675 7.228 30 40 JKEB COc1cccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)c1OC 408914761 WCWSEXAFWPJVSH-FFTYPLOUSA-N 458.583 5.859 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C(=O)N1CC 408930599 ZGXFLMDXEUIKPH-GXBBLNCVSA-N 497.817 6.133 30 40 JKEB CC/N=C1/S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1CC 408932621 YIDDMRLTDKTXLU-VCICBFQVSA-N 450.991 6.384 30 40 JKEB Cc1cc(/N=C\c2cccn2-c2cccc(C(F)(F)F)c2)ccc1I 408936876 QCMJHCMTYWWSSJ-MSXFZWOLSA-N 454.233 6.160 30 40 JKEB CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408947164 ZRBNGBOIDSZZSW-UWJMMERZSA-N 473.414 7.425 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)cc3)S2)cc1 408953943 QTVDMASPGMPEAV-HZHRSRAPSA-N 474.538 5.254 30 40 JKEB CCOc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408973304 AMMLGKCGVNCWKJ-JVWAILMASA-N 472.570 6.847 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c2C#N)C1 409077981 HABLGDYIJCSZLC-KBSCCBJKSA-N 486.084 8.178 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)c1 409089623 NHKBFHYAVOMLIK-DSWROXKMSA-N 481.061 7.564 30 40 JKEB CCOc1cccc(/C=C2\S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)c1 409093177 XUSFAXZBFMMPRW-NLPHIMFJSA-N 497.447 7.818 30 40 JKEB COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccccc1 409123729 HSFRQKUUOXPNJV-FOWOMYPQSA-N 491.503 5.166 30 40 JKEB Cc1cc(/C=N/Nc2nc3ccccc3[nH]2)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 409180610 XEFXXGKRNHJMDF-JVWAILMASA-N 450.502 5.992 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1cccc(F)c1 409210619 KJWCQKXQVRVBLL-DHRITJCHSA-N 475.301 6.077 30 40 JKEB CC(C)Oc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409285882 PBGUFSSFVBKYQA-UHFFFAOYSA-N 476.802 5.779 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2F)cc1 409290822 NIWSOLVLLVCWCF-UHFFFAOYSA-N 494.364 5.883 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 409291496 XRTCDXHKYDEPKY-UHFFFAOYSA-N 493.872 6.878 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C2=O)s1 409333039 BACUIOPMMVIMEP-FDKCTOBMSA-N 455.992 5.751 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409359533 KAASKAMLVBILCA-UHFFFAOYSA-N 493.683 5.752 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1Cl 409360159 LXRVTJUAMBKYNC-UHFFFAOYSA-N 463.003 5.421 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1F 409364467 XMANPRRXTJPBRG-UHFFFAOYSA-N 497.448 6.074 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1OC 409381840 WNABOUHCGLSFFT-VIDNWONLSA-N 497.016 6.923 30 40 JKEB N#Cc1ccc(C=C(Cl)c2cccc(/C(Cl)=C\c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 2049238481 BKAYJXRACNGPAY-GIUGNVQNSA-N 491.290 6.720 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccc(C)o3)c2c1=O 719628 CJRJWJLSNGXSJG-UHFFFAOYSA-N 451.573 5.252 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)cc(OC)c1OC 2100291 PAZTYIRLWKTKFM-FBHDLOMBSA-N 452.890 5.561 30 40 JKEB biogenic CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)cc1 2105875 JTCHSFCZILQGJX-SFHVURJKSA-N 465.622 7.165 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1 2427638 ZVVGVKLIIINLLA-QFIPXVFZSA-N 466.541 5.276 30 40 JKEB Cc1nn(C[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)c1Br 2791035 ZRORQEDCVXIJDY-WFASDCNBSA-N 477.472 5.621 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3211612 UOIKABHTCLXDNQ-UHFFFAOYSA-N 499.613 5.689 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 6090077 FYTQCMHXWQMWPR-NIYFSFCBSA-N 469.541 5.074 30 40 JKEB O=[N+]([O-])c1ccc(/C=C2\CCC(/C=N/Nc3ccc4ccccc4n3)=C2N2CCOCC2)cc1 6191298 FSFRSEDSFFSMIA-BZEKNMDBSA-N 455.518 5.004 30 40 JKEB COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(/C=N/Nc3ccccc3)cc2)cc1 8399138 BUXFVERAOILBGY-NQFKHPPRSA-N 480.999 7.150 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1SCC(=O)N1CCCc2ccccc21 8441373 GOQCRLLIPFYOEA-UHFFFAOYSA-N 496.035 7.012 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C(=O)N2C)cc1 8450484 HQGCWQATRZDRFK-BGTPXQLESA-N 483.593 5.963 30 40 JKEB Fc1ccc(Cn2c(SCc3ccc(F)c(C(F)(F)F)c3)nnc2C(F)(F)F)cc1 8773062 FBNSKSMSWIVYPW-UHFFFAOYSA-N 453.358 5.935 30 40 JKEB CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 8990107 QPDXUOOEYRGIML-UHFFFAOYSA-N 465.578 6.417 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4OC)c3C)C2=O)c2ccccc21 8992994 PMRISLZPTAPANK-MFKUBSTISA-N 453.494 5.814 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 8996610 XXPXTPPLHMXCRC-OAQYLSRUSA-N 450.922 5.717 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 9041647 AIYFGPWBSCABBY-LJQANCHMSA-N 482.970 5.803 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 9334375 QJZASESFGNCNFZ-QFIPXVFZSA-N 474.969 6.349 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 9413653 MELFKUOWWCRIKU-HFJWLAOPSA-N 468.553 5.307 30 40 JKEB CC(C)(C)c1ccc(C(=O)Oc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1 9592518 GGWBJOSKUQGCCN-UHFFFAOYSA-N 470.565 6.331 30 40 JKEB COc1cccc(OCCOc2ccc(Cl)cc2/C=N/Nc2nc3ccccc3s2)c1 9660284 WUKOWTPYCFCOAD-MFKUBSTISA-N 453.951 5.862 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nnc1[C@@H]1COc2ccccc2O1 9670020 PZRXZBMJPHDAIF-DEOSSOPVSA-N 490.585 5.011 30 40 JKEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2cccc(Cl)c2)ccc1OC(F)F 12530996 WJYHKBPRGPBNCL-QFIPXVFZSA-N 485.918 6.009 30 40 JKEB C/C(=N\N(Cc1ccccc1)c1ccccc1)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1 13306005 HXULTGAENSPJJA-JJKYIXSRSA-N 481.552 6.483 30 40 JKEB Cc1cccc(/N=C2/Sc3nc4c(C)c(C)ccc4cc3CN2CCN2CCOCC2)c1C 13562150 VLABFHONTMRUJO-BYYHNAKLSA-N 460.647 5.396 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc(/N=N/c2ccccc2)cc1 13899094 XANKVLYTOMISDR-AKQYSDFVSA-N 499.987 7.070 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3c(-c4ccc(Cl)cc4)c(C)nn32)cc1OC 14163713 HNVOVOJWXHDDJT-PWECECGKSA-N 463.965 5.797 30 40 JKEB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)c3cn(CCC#N)c4ccccc34)cccc2c1=O 15043565 NBFRVVYMGWDFRC-UHFFFAOYSA-N 490.515 5.677 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C(C)=O)cc1 15946597 YCOUEBGZFSBFGO-QDJRPKQISA-N 467.616 5.672 30 40 JKEB COc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N 16034255 OZLHIOHWBXMVOC-JIMJEQGWSA-N 465.940 5.633 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@]34C)[C@@H]1CC[C@@H]2O 16740852 REMKSAJXPGKXIJ-SBAZACMBSA-N 470.570 5.675 30 40 JKEB C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1c2ccccc2cc2ccccc12 19807917 DHQHXUJIQCFBIF-NVMPUMLXSA-N 453.589 6.715 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(F)c(F)c2)cc1 44859352 IWMGXFIGIJCBGX-QHCPKHFHSA-N 462.500 5.380 30 40 JKEB COc1ccc(Br)cc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 58826591 DAKHJWDBAFEVNX-ROTLSHHCSA-N 473.392 5.672 30 40 JKEB N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1/C=C/Nc1ccc(Cl)cc1 100408568 NWFVPILOEQKSHT-AATRIKPKSA-N 473.332 6.969 30 40 JKEB C[C@@](F)(OC(F)(F)Br)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100502139 RYSNCKZGOWLIRE-UWTATZPHSA-N 476.986 5.669 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1O 100502198 ULRSBYPSZFSOQW-BRJLIKDPSA-N 455.283 6.251 30 40 JKEB CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N/c1nc2ccccc2s1 101486154 BRDSIRHSEWAEJV-RHMMOSFISA-N 452.605 5.202 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102862331 AWLSWURGSZHBDC-MRJHHRETSA-N 476.941 5.585 30 40 JKEB CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C 223793563 SSHDNSCEQSPWIM-FVTWEACWSA-N 468.678 5.863 30 40 JKEB biogenic,in-vitro C=CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 408534289 UWSNDDFZZYLRQZ-WITODYBWSA-N 490.628 7.830 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 408593074 OUFRNXOZNIOWAP-IPBVOBEMSA-N 480.178 7.302 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 408596326 RNPSMRVPHSTESE-UHFFFAOYSA-N 472.614 6.051 30 40 JKEB C=CCn1c(C)c(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)c2ccccc21 408634347 UPWMGLJWCYTZQO-HMAPJEAMSA-N 476.558 5.156 30 40 JKEB N#Cc1ccccc1COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1 408741875 OFZVLOVEFJSJIF-UHFFFAOYSA-N 499.526 5.721 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)cc1 408908552 AKGMMVFUUCABRM-NYHZSVMQSA-N 452.576 5.339 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccc(Cl)cc1 409036986 MOKDMBADJKNPQN-IJFXDBOGSA-N 493.206 6.295 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OCC)c1OCc1ccc(F)cc1 409076127 YCFXEHYNQGYFOG-XAZZYMPDSA-N 473.470 6.392 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)c2C#N)C1 409076512 AIIXAKFMNZOTFV-BCFXSHNWSA-N 462.369 5.898 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OCC)c1OC 409081115 OQRXMWSPJOAVDD-AQLDOKNXSA-N 498.648 6.495 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)ccc1O 409081416 PZESRLDXQQCLCW-HRXXRIAWSA-N 497.060 7.270 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OC)c1OCc1cccc(Cl)c1 409112638 FLTYHSCTVPEQQR-UHFFFAOYSA-N 486.011 8.061 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1cccc(F)c1 409172078 GWFLMLCNUXJMIS-AFUMVMLFSA-N 488.540 5.912 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O 409173253 OGCXXWRRLIPYTE-YDZHTSKRSA-N 471.494 5.282 30 40 JKEB COc1cccc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1O[C@@H](C)C(=O)O 409246383 HMUJUCDQKIZJLE-BGHCKBSUSA-N 452.488 5.357 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409287733 YPHVMEKPZYQESM-UHFFFAOYSA-N 499.571 5.651 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCC4)c(C)c3C)cc12 409294325 OJVYHCASDMUMDO-UHFFFAOYSA-N 492.579 5.918 30 40 JKEB Cc1cc(N2CCCCC2)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409301361 AXKUUFLTWQABFR-UHFFFAOYSA-N 481.438 5.637 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(C(F)(F)F)c1 409307241 UEPHNQUUICVTGB-UHFFFAOYSA-N 452.274 5.358 30 40 JKEB C#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc1OC 409347429 PVSDGWUBSUASHC-ZDLGFXPLSA-N 494.819 5.529 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc(OCC)c1OC 409351143 ZPAJLSKXKFNSAO-UDWIEESQSA-N 476.019 5.890 30 40 JKEB Cc1ccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Cl)cc1 409404435 LKIKPYNTVUQMAG-IDPBPBMLSA-N 455.341 5.022 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)(C)C 409404756 LYIXCLKLAHJJDU-UHFFFAOYSA-N 457.530 5.140 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2038218757 KONAXQKGWYDUTG-KKXYLDQPSA-N 482.749 7.776 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2F)cc1OC 648443 GMOPBNLKAVNLQH-PPHZAIPVSA-N 493.575 5.404 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCC2)c1O 1096056 RLHCOINSQQKMAY-SRZZPIQSSA-N 454.162 5.277 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C 1103640 GLZPKTMGPGPFCI-HSZRJFAPSA-N 462.933 5.221 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c1OC 2417339 YOGKWTHYCHBZOQ-YVNNLAQVSA-N 457.309 6.206 30 40 JKEB CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3o2)cc1 3066591 SSMBKWFDIAUBHS-UVHMKAGCSA-N 483.793 7.664 30 40 JKEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 8741622 HZEMEAFFKBPSFH-ZLNRFVROSA-N 489.984 5.203 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1ccc(C#N)cc1 8811930 YGHRHADJUQCWRO-CCVNUDIWSA-N 454.357 5.966 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCc1cccc(C#N)c1 8811968 CKROYHNCSOQTHY-CCVNUDIWSA-N 498.808 6.076 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1c(Cl)cccc1Cl 8934342 SPLWXNYVXQDWOM-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 9088081 KAQHKHONBLNAAU-UVDDSOTQSA-N 482.599 7.307 30 40 JKEB Cc1cccc(-n2c(SCC(=O)[C@H](C#N)c3nc(C)cs3)nnc2-c2ccc(Cl)cc2)c1 9670791 WXIZKQJIMGBPKX-IBGZPJMESA-N 480.018 5.630 30 40 JKEB O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2/N=C/c2ccc3c(c2)OCCO3)cc1 12661026 XNPDXLVMXNACAT-UQSUQEKASA-N 476.489 5.150 30 40 JKEB N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C2=O)c(C#N)c1C1CC1 13577309 PBBUWQVWEXJSQO-OROHLICZSA-N 493.552 5.124 30 40 JKEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1 13623567 IVZTUAPWKJIJPF-UHFFFAOYSA-N 488.628 5.017 30 40 JKEB Cc1ccc[n+](/C(C(=O)c2ccc(C3CCCCC3)cc2)=C(/S)Nc2cccc(C(F)(F)F)c2)c1 15978429 IENOIJOHPVFVIJ-UHFFFAOYSA-O 497.606 7.400 30 40 JKEB Clc1ccc(COc2cccc(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)c2)cc1 16669700 YHPPTAFSVSFOKC-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB O=C(/C=C(\CC(O)(c1ccccc1)c1ccccc1)Nc1ccccc1Cl)c1ccccc1 17378280 UJXVZCITVQCTJR-LKUDQCMESA-N 453.969 6.845 30 40 JKEB Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1 31153417 SXVJTBWKWIMJSX-WIYYLYMNSA-N 465.479 5.613 30 40 JKEB biogenic,in-vitro Cc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)ccc1NC(=O)c1cc2ccccc2o1 32114509 BOCIXMGGJGUMCH-BRJLIKDPSA-N 494.301 6.120 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)c1ccc(Br)cc1 33729650 VMEGXKUJCWZOOF-UHFFFAOYSA-N 472.408 5.397 30 40 JKEB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cc(-c4ccccc4)n(C)n3)C[C@@H]12 95101257 IFMNPHXKQINIIN-ATOQIMLOSA-N 452.598 6.214 30 40 JKEB CCCCCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCC)c(OCC)c2)cc1 98047873 ZRLSECZLVAGKFB-UHFFFAOYSA-N 467.566 6.136 30 40 JKEB CCOc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 100006151 ZKKGBZFLIXBGSN-OLFWJLLRSA-N 467.554 5.428 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(Cl)cc(Br)c3O)C(=O)N2CC)cc1 100259549 APJZGHAPGVILCK-PQUPTFKKSA-N 481.799 5.831 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1cc2ccccc2o1 101101342 JBZFVRJAPFHHRU-MOBKVPTQSA-N 489.325 5.212 30 40 JKEB CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OCC)cc1 101509226 UPWJJALTRVMDTB-UHFFFAOYSA-N 459.715 8.844 30 40 JKEB CCCCOC(=O)C(=O)/C(=C/N1C(=O)/C(=C/C(C)=C\c2ccccc2)SC1=S)C(=O)C=C(C)C 104304002 PAOGZVBCCVDOBT-UIXOAIOASA-N 497.638 5.166 30 40 JKEB C[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl 215720039 JJRSQRROPXCARB-SUZBBLJPSA-N 464.805 6.912 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 224957340 QZYSNZGTNFXZJI-UHFFFAOYSA-N 464.587 5.087 30 40 JKEB C=CCOC(=O)c1cc(I)c(OCc2cccc3ccccc23)c(OCC)c1 226325297 HHZLHXDUOHPFRO-UHFFFAOYSA-N 488.321 5.765 30 40 JKEB CC[C@@H](C(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)c1ccccc1 244914739 BBFUBDKKYGQLFX-ZOOLZETHSA-N 474.641 6.359 30 40 JKEB O=C1/C(=C\c2cccc3ccccc23)C[C@@H](c2ccccc2)C/C1=C\c1cccc2ccccc12 245264946 DZCFTXNCMBTUKK-VZWIKVFDSA-N 450.581 8.607 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1C 408595755 NJCIRKRXUBDRJC-UHFFFAOYSA-N 479.005 5.889 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)S2)cc1 408763053 HBOYUWVJKPZWKW-HAHDFKILSA-N 493.426 6.482 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)S2)cc1 408808291 DUNWJZMZUSDJER-MSXFZWOLSA-N 492.431 7.196 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@H]4C)C3=O)c2C)c1C 408850073 FFQPSSGKEWIQOQ-WHSJHVJXSA-N 497.708 7.894 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccccc1 408859449 XNHJHZOYNFWFDO-UHFFFAOYSA-N 463.327 5.889 30 40 JKEB O=C1/C(=C/c2cccc(F)c2)S/C(=N\c2ccc([N+](=O)[O-])cc2)N1CCc1c[nH]c2ccccc12 408931046 GLQZZWTZCPPPQE-RYJLTYISSA-N 486.528 6.062 30 40 JKEB CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408935901 FCNNCQCZEJILBG-VZWHRFCTSA-N 473.016 7.633 30 40 JKEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCCC4)cc3C)C(=O)N2Cc2ccco2)cc1 408960276 KOWKEWASISHAHL-NARSBJQYSA-N 473.598 6.001 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cc(C(=O)O)ccc3C)N(C)C2=O)c1C 408960432 LRBLBODBYGIVAP-HRUMIUIVSA-N 487.625 6.205 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc(N3CCCCC3)cc2)N(C)C1=O 408961053 QLPVCQGPHCDNEM-PAPBZEPUSA-N 460.647 5.819 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccco3)c(-c3ccco3)s2)ccc1OCc1ccccc1 408973487 BCXTXQJVPNATPD-OGLMXYFKSA-N 485.565 7.087 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccco3)c(-c3ccco3)s2)ccc1OCc1ccccc1 408976915 SWEKPMCWLILSDZ-JVWAILMASA-N 471.538 6.697 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)ccc1OCc1ccccc1 408977428 IXHWUFVBMLXIAP-ZCTHSVRISA-N 482.649 8.196 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1cccc(F)c1 409042486 XPGSADVFDMZCDN-JNNAGZRYSA-N 490.778 6.171 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409065616 ICGKVSHMTFCSBQ-RWPZCVJISA-N 485.367 7.358 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccccc1F 409086301 YYHCCRUBTSVEGX-FHTWKPHZSA-N 476.617 7.248 30 40 JKEB Cc1cccc(NC(=O)Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cn3)c3ccccc32)c1 409120467 VWPLMRLKCMIRBD-XKJRVUDJSA-N 451.452 5.448 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(C)cc1 409144752 OXFJHHIZRTYYFS-UHFFFAOYSA-N 469.541 5.328 30 40 JKEB Cc1c(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CC(C)C)C3=O)o2)cccc1[N+](=O)[O-] 409153847 NTWOSQSGFHZRQA-HRRUJZEASA-N 461.543 6.423 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc(OCCOc4ccccc4)c3)c2C#N)C1 409211446 NHLGAFWKAMMLOS-JXBYXGIRSA-N 458.627 6.979 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCc1ccccc1 409234708 XMFIELBBSLSPTG-LFVJCYFKSA-N 488.971 6.144 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409304991 LJIBDSWKDHABSD-UHFFFAOYSA-N 496.449 6.514 30 40 JKEB Cc1ccc(COc2cccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2)cc1 409307675 UNEMCOBTCYHJHT-UHFFFAOYSA-N 485.543 6.579 30 40 JKEB CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409311057 DFXDFECPQSHTLD-HNNXBMFYSA-N 472.383 5.352 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(OC)c1 409320161 CDSUJJLXHBEXCK-INIZCTEOSA-N 486.410 5.570 30 40 JKEB O=C(Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1Cl 409410284 UVCBVXYPPVIMOU-HKKFXGGESA-N 489.742 5.007 30 40 JKEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1OCc1ccccc1 720608 JWKLRGWJBXPOJR-MUUNZHRXSA-N 462.549 6.387 30 40 JKEB CCN(CCC/N=C(\O)c1ccc2c(c1)nc(S)n1c3ccccc3nc21)c1ccccc1 2959573 GCKRZHMWEIESHB-UHFFFAOYSA-N 455.587 5.546 30 40 JKEB COc1ccc(-c2ccc(/C=N/c3cc(-c4nc5cc(Cl)ccc5o4)ccc3C)o2)cc1Cl 3042646 QONQMWJLBLNOOQ-IPPBACCNSA-N 477.347 8.129 30 40 JKEB CCCCCn1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21 3164584 OZYVWYUXTOKMPZ-UHFFFAOYSA-N 462.897 5.460 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)N2CCCCC2)c1 4173624 MEGKVRSOEJRYKK-UHFFFAOYSA-N 491.628 5.478 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc(F)c4)nc(O)c32)cc1 4793440 DRSFEPIAAUWXOR-NRFANRHFSA-N 475.589 6.123 30 40 JKEB CC(=O)O/C(=C\C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F 4804039 WBOCSECWRUWDNA-DNBHMCIASA-N 496.566 6.076 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 8973756 WECBTFHORFDORD-NRFANRHFSA-N 494.931 5.880 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C 9270915 SYDJGJWHFFDKIK-GOSISDBHSA-N 459.354 5.850 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9271585 IIDXJXPKGXFXLU-NRFANRHFSA-N 478.476 5.366 30 40 JKEB Fc1ccccc1COc1c(Cl)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Cl 9296167 PTBMBFGNQAEGJS-RPPGKUMJSA-N 473.360 6.141 30 40 JKEB Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccco3)s2)cc1 9460852 MZWYKYZAUVSLHV-LJQANCHMSA-N 493.566 5.416 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)n1 9586609 OJIZINPFTXSCLU-FQEVSTJZSA-N 462.575 5.471 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)sc2c1CCCC2 9742368 AUSFAHVRRUGKMO-UHFFFAOYSA-N 484.653 5.256 30 40 JKEB Clc1ccc(-c2ccc(-c3csc(N/N=C/c4c[nH]c5ccccc45)n3)o2)c(Cl)c1 12195356 WEZMHAOUSDAINQ-KBKYJPHKSA-N 453.354 7.304 30 40 JKEB O=C1/C(=C\c2cc3c(cc2Br)OCO3)S/C(=N/c2ccccc2)N1C1CCCCC1 12375808 LAYXALAVYXYFGQ-QTVFPPQESA-N 485.403 6.115 30 40 JKEB Cc1ccccc1OCc1n[nH]c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1 14066577 AGIAKHRCIFDREA-OAHLLOKOSA-N 467.620 5.014 30 40 JKEB Cc1cc(Cl)cc(/C(CCCCCCCC/C(=N\O)c2cc(Cl)cc(C)c2O)=N/O)c1O 16269505 LTRFERQJDGXQKG-GPAWKIAZSA-N 481.420 7.199 30 40 JKEB CCOc1ccc(Br)cc1/C=N\N=C/c1cc(Br)ccc1OCC 16973928 VZSOLXIDQXVFDT-IINORCHSSA-N 454.162 5.462 30 40 JKEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]1[C@H](c1ccc(Br)cc1)C(C#N)C#N 18038201 ZGUIYSFCQMPNJZ-NHCUHLMSSA-N 490.386 5.358 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC 18198520 JOMHFZNXXIAXSB-NGOKVRLYSA-N 494.551 5.503 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)n1nc(SCc3ccccn3)nc1N2 18198775 VRSHBRLVBJFVMJ-RUZDIDTESA-N 481.581 5.780 30 40 JKEB CCCCCOC(=O)C1=CNC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 19806067 YQGGRTXSBQDWQO-MHZLTWQESA-N 475.585 5.585 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cccc(F)c1)[C@H]2c1ccco1 20503309 OJFKESQZSRBSOY-SANMLTNESA-N 459.521 5.674 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 24080658 NHZUUYMVPMCDAO-RUZDIDTESA-N 478.633 5.221 30 40 JKEB CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2CC)C(=O)N1CC 28615395 UPURAOYCDRRQFK-JOCBWQILSA-N 484.050 6.028 30 40 JKEB CSc1nc2nc(C)c(CCC(=O)Nc3ccc([C@@H](C#N)c4ccccc4)c(Cl)c3)c(C)n2n1 32931748 HZCFZWPMWCATNU-NRFANRHFSA-N 491.020 5.343 30 40 JKEB COc1ccc(C(=O)C2=CN(c3ccc(OC)c(Cl)c3)c3ccccc3S2(=O)=O)cc1 32984215 VBJJLZVGXYNFQX-UHFFFAOYSA-N 455.919 5.007 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1cccc(C(=O)O)c1 35656896 OWKFCDFFVKSGJM-PGBYLALNSA-N 463.471 5.177 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 59193498 HZULYZRXAASHRW-UHFFFAOYSA-N 477.988 6.019 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OS(=O)(=O)c1ccc(C)cc1 59194481 PYQCVXUOLQODEL-BUVRLJJBSA-N 467.572 5.217 30 40 JKEB C=C(C)COc1ccc(-c2c3oc4c(O)c(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)cc1OC 85880097 JBCXJQLJSDNPCR-UHFFFAOYSA-N 475.501 5.247 30 40 JKEB biogenic CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(CC)cc2)cc1 100225013 QKMLBMYOJRTISE-UHFFFAOYSA-N 497.643 5.418 30 40 JKEB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@@]3(CC[C@H]12)[C@H]1C(=O)C(Cl)=CC(=O)[C@@H]14 100745470 RBMXOEUCEBPGAY-SFUSASMVSA-N 459.026 5.491 30 40 JKEB biogenic CCCCCCCCCCC[C@H](C[C@H]1OC[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O 103000354 JILNSEQYEHCRJU-BIYDSLDMSA-N 481.762 7.355 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Cl)c1OCc1cccc2ccccc12 108026039 AVIIUJIDDSZAKN-MWLSYYOVSA-N 474.944 6.070 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccccc1Cl 113860948 YDADHZAIXIKRTO-WQRHYEAKSA-N 498.760 6.035 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O 257799626 ZTKZZRIVAYGFSF-JKIZOWFTSA-N 468.678 6.931 30 40 JKEB endogenous,in-man COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260567872 MVVBKLQYXWFHFI-OSCSYLJYSA-N 463.647 5.967 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 408627368 ZQYAPHYRNLKYCB-UHFFFAOYSA-N 491.396 5.392 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc(Cl)cc1Cl 408720053 WKNISMXLXPYTAT-BWSFZUDISA-N 497.378 5.112 30 40 JKEB CCOc1ccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc1OC 408729020 XAHYMNUHCOIHEZ-FDAWAROLSA-N 482.536 6.660 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2C)cc1C 408787591 CIWSQPIERGPQEZ-AORAWDAISA-N 459.571 5.643 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc3ccccc3c2)c1C 408792077 HKUJJPHHAWULSR-HHHXNRCGSA-N 474.560 5.989 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)S1 408858955 UPHWAQDKZLXINY-NHDPSOOVSA-N 456.398 6.601 30 40 JKEB CCN1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)S/C1=N\c1ccc(C(=O)OC)cc1 408908798 SCGGMFUGCNILRL-WZNPNLAZSA-N 466.562 6.404 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)S1 408931846 QYJIXIBSXLKMDR-UNOMPAQXSA-N 461.896 6.350 30 40 JKEB Cc1cc(/N=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)ccc1I 408956855 ZWIKADCQMVHJPA-MYKKPKGFSA-N 492.744 6.109 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 409045612 ZVKONZNGJITETD-UHFFFAOYSA-N 488.455 6.874 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C=C(c3ccc(Oc4ccccc4)cc3)OC2=O)cc1 409055416 YIWBBUCIIJTERP-XTCLZLMSSA-N 468.593 8.200 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1ccccc1F 409088531 KGOCEPFXFDJWJK-AUWJEWJLSA-N 469.104 5.246 30 40 JKEB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)ccc1Cl 409175843 VOSVEJMWYCAMKK-SRZZPIQSSA-N 478.913 5.495 30 40 JKEB CC(C)OC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1 409187117 MGQNCMVFRYAWIE-NKXCCORXSA-N 478.614 5.954 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc2ccccc12 409199067 AXPOCQNQIWQNBS-AMVVHIIESA-N 484.861 8.272 30 40 JKEB Cc1ccc(Cn2cc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c3ccccc32)cc1 409199308 BXWKPPZLVOCKPK-PAMJIODMSA-N 465.666 7.833 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Cl)cc(Br)c2O)S1 409240933 MFRPYPKQTOWACI-MKMNVTDBSA-N 458.164 5.662 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccccc3Cl)c2)C2=C1CCCC2=O 409261746 AVEYNPAIFOEYBW-UHFFFAOYSA-N 490.987 5.401 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccccc1C(F)(F)F 409282101 NXEJXZPHHLXTLF-UHFFFAOYSA-N 467.834 6.364 30 40 JKEB C=CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409288802 BZXZSGVFZMTRBF-UHFFFAOYSA-N 470.367 5.128 30 40 JKEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccccc1Cl 409351974 XNISRDYTKWXXLQ-UHFFFAOYSA-N 489.959 5.344 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C1=O)cn2C 1082732987 LFLBYWUXEUBYRD-AXDLBROPSA-N 481.504 5.253 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(F)c2)cc1 1414697 JJMXHFMBFKQULN-VWLOTQADSA-N 454.501 5.436 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sc(-c3ccccc3)cc2c1=O 1895930 BIGMKYDWXFUEFN-UHFFFAOYSA-N 484.549 5.887 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 2057969 KFJZSLWOLHLILZ-DCFHFQCYSA-N 476.016 6.578 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2ccc(CC)cc2)cc1 2081719 NAJFREIQNIKHNT-TXLBOVLDSA-N 464.993 7.413 30 40 JKEB N#Cc1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCCCC2 2084437 DBPIATNTBXJIQB-UHFFFAOYSA-N 457.986 7.010 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccc(C)c(Cl)c3)C3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1 2151272 UBCXOLSPNLRXTD-SANMLTNESA-N 483.011 6.621 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)c(OC)c3)S2)cc1 2184870 FBPSSDGOXKLSGU-PKAZHMFMSA-N 496.588 6.328 30 40 JKEB C=CCNc1sc(C(=O)c2ccc(-c3ccccc3)cc2)c(N)c1-c1nc2ccccc2s1 3237178 WGGFPCWRTXCHIY-UHFFFAOYSA-N 467.619 7.103 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 6077204 MHNPUWJLVDNWMQ-MUUNZHRXSA-N 487.521 8.428 30 40 JKEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(Cl)c(Cl)c1 8384968 RZQGRUQSFDGOOY-XZHXWOGCSA-N 491.227 6.280 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 9464816 FRLZJBRLEXCIQV-SSOJOUAXSA-N 473.956 5.484 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2ccc(Cl)c(C)c2)SC1=S 9553428 KIVNSUSWLXAOGN-MOSHPQCFSA-N 480.438 6.147 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21 9720717 YJBUZBUIDBOGGO-DHRITJCHSA-N 494.532 5.706 30 40 JKEB C#CCOc1c(I)cc(CNc2cc(Cl)ccc2C)cc1OCC 9849690 RRUNLOKRMRBPKY-UHFFFAOYSA-N 455.723 5.276 30 40 JKEB O=C(O)C(=O)/C(=C\c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc2ccccc2n1 12529993 XOQCYKPIDKTUFB-UYRXBGFRSA-N 458.401 5.269 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccco2)CCC3)c1C 12538913 LXVXJKHBOQILIA-HEHNFIMWSA-N 480.564 6.349 30 40 JKEB COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nc3ccccc32)cc1 12653655 PAJIWBICAMKWDP-UHFFFAOYSA-N 460.534 5.212 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCCO[C@H]3CCCCO3)c(C#N)c(-c3cccs3)c2C1 12855791 KOKGGPSAYSHQSL-JTSKRJEESA-N 456.677 6.468 30 40 JKEB COc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1CSCC(=O)O 13097290 ZVVCKJIHZXDMLX-MDZDMXLPSA-N 456.951 5.057 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)nnc1-c1ccccc1 14067646 VRLBXJXPBRZCAM-GOSISDBHSA-N 493.702 6.170 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 16293190 HAWHOWLYXGDDTH-MFKUBSTISA-N 472.013 6.851 30 40 JKEB C=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S 16769544 MIHJZWDSRMDFAE-UHFFFAOYSA-N 462.406 5.466 30 40 JKEB CCO/C(=N\c1ccc(OCC)cc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1 17139525 MBAGVOTZDUJBPE-OWWNRXNESA-N 467.634 7.835 30 40 JKEB CCCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1OC 32115476 QCRVRHHJAJWHGA-WPWMEQJKSA-N 461.518 5.779 30 40 JKEB COc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC 33922075 RLYHEBIPCLWGLE-MQDDAKQZSA-N 485.580 5.273 30 40 JKEB CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 36037451 RHMGQKDHCDYNTO-XLHILCRZSA-N 499.654 5.304 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4ccccc4F)CC3)c(Cl)ccc2s1 72230237 FJKJJOKYGKPJSB-VULFUBBASA-N 459.978 5.249 30 40 JKEB CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 95346030 GCGPCCBFTOUOSH-HUAAZGBFSA-N 468.770 7.802 30 40 JKEB CCCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 97940024 SAMIPMHZCWUSHY-KRWDZBQOSA-N 457.567 5.389 30 40 JKEB CCCCCCCCCOP(=O)(NS(=O)(=O)c1ccccc1)OCCCCCCCCC 97983194 UXVCBCHDBPFHEC-UHFFFAOYSA-N 489.659 7.607 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccc(Cl)c([N+](=O)[O-])c1 100149570 VQAISQJVSMYRBA-JJIBRWJFSA-N 475.317 5.216 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 101294174 SCHHLPYPDPCFTR-JLPDLQRYSA-N 481.548 5.197 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)c1 102706619 MPRFGIBGIZNQNS-ZHHPLPSFSA-N 470.550 5.548 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C 118914706 VMWUKKYHGOSZRT-FLFWOSPYSA-N 450.795 9.694 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 226336446 BMZWAOBONVUJJE-QPJJXVBHSA-N 472.162 6.086 30 40 JKEB C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@H]2C1 257757977 ZDZSFWLPCFRASW-NUCJQBLBSA-N 480.601 5.788 30 40 JKEB biogenic COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccccc1F 408588613 CAQOIDKFFMZOMT-UVHMKAGCSA-N 469.310 5.598 30 40 JKEB COc1ccccc1NC(=O)COc1ccc(/C=N\c2ccc(Cl)c(C(F)(F)F)c2)cc1 408816744 SDMPNMBUGYRRDQ-QDTIIGTASA-N 462.855 6.136 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 408882351 OSZJVPIJYWHNOB-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Br)cc1 408930881 DGWDTQBKHCGJJC-WPWMEQJKSA-N 481.390 5.624 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccc(OCc4ccccc4F)cc3)cc1)N2 408943928 SSOHQHQGMWPGAI-YWRRZTAVSA-N 488.606 8.290 30 40 JKEB Cc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c2ccccc2n1Cc1ccc(F)cc1 409054727 BFZZBSDIMAZFCH-GSYGROADSA-N 499.567 6.069 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 409083870 WNOSEHZNFHGLBF-JCYYTGCGSA-N 481.404 7.367 30 40 JKEB Cc1c(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1C#N 409213807 QXUBVTFGPXMHFK-AGASURJISA-N 490.676 7.704 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)S/C1=N/c1ccc(F)cc1 409220815 GFRLVVWEHCPRGM-YMERHICUSA-N 471.351 6.472 30 40 JKEB C=CCOc1c(CC=C)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 409313681 PCSBQGZDLNVNLG-UHFFFAOYSA-N 496.405 5.296 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1OC 409381837 WNABOUHCGLSFFT-IDIDIAQMSA-N 497.016 6.923 30 40 JKEB O=C(O)c1cccc(COc2cccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2)c1 1531383561 LCYKPKWWNKCDPW-UXHLAJHPSA-N 475.504 5.223 30 40 JKEB COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(F)cc3)nc3c2C(=O)CC(C)(C)C3)cc1 630298 XVMOXARQNKDYGQ-UHFFFAOYSA-N 489.572 5.654 30 40 JKEB CCOC(=O)c1c(NC2=CC(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)sc2c1CCCC2 1079983 HOTIJCFGISSPOB-OFNKIYASSA-N 497.613 5.044 30 40 JKEB CC(C)(C)c1cc(C(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc(C(C)(C)C)c1O 1882378 MWKZGMVVFFQEMN-UHFFFAOYSA-O 459.610 5.088 30 40 JKEB O=C1C(Nc2cccc(C(F)(F)F)c2)=C[C@H](c2ccc(F)cc2)N1c1cccc(C(F)(F)F)c1 2359020 IRXXUOFEYGRODR-OAQYLSRUSA-N 480.383 6.947 30 40 JKEB C#Cc1cccc(N2C(=O)c3ccc(Oc4cccc(Oc5ccc(C(=O)O)cc5)c4)cc3C2=O)c1 3142775 IKSHZJHVGAXNSS-UHFFFAOYSA-N 475.456 5.751 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccc(Cl)cc2)c1 3302523 QDCJNJYJHGQMLT-UHFFFAOYSA-N 489.424 5.347 30 40 JKEB CC(=O)Nc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1 4082103 FRAFNTPDYZSVSK-SMTACHQSSA-N 478.643 5.952 30 40 JKEB CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)C2C3CC4CC(C3)CC2C4)C1 6191007 BXYUMAOFJTUEHE-UHFFFAOYSA-N 455.576 5.903 30 40 JKEB CCOc1nc2sc3c(SCC(=O)Nc4ccccc4)ncnc3c2c(-c2ccccc2)c1C#N 8705192 STFGZALIARANPR-UHFFFAOYSA-N 497.605 5.908 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)o2)cc1C 8771699 LFZDUZIXJJSECQ-HSZRJFAPSA-N 488.565 5.914 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 9065698 NJLPCPVDWACODT-FQEVSTJZSA-N 494.500 5.137 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OCC 9197517 FHXKRYUSWKTMLX-YSURURNPSA-N 459.757 5.111 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 9350526 DVDCVIHENVMENX-HSZRJFAPSA-N 497.378 5.954 30 40 JKEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)n(Cc2ccco2)c1C 9644242 OQJPRBQLPXNDJU-NRFANRHFSA-N 459.575 5.003 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCSc3ccc(C)cc3)c(OC)c2)SC1=S 9678849 WAMHVZUMHPFFIR-QNGOZBTKSA-N 457.642 5.562 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(F)cc1 9846368 KXIDFHIRVSBESJ-SBGXGKRISA-N 461.562 5.419 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3c(Cl)cc(Cl)cc3Cl)cc2OC)cc1 12649413 ZXHGEZUKNLTLKQ-KKMKTNMSSA-N 493.774 6.467 30 40 JKEB CCn1c(SCC(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)nnc1-c1cccs1 12980799 BOHFAMVYTVJVTB-UHFFFAOYSA-N 488.638 5.562 30 40 JKEB Cc1ccc(Cn2nc(C)c(/C=N/Nc3c(Cl)c(Cl)nc(C(=O)O)c3Cl)c2C)cc1 13350391 KLSSGXJKLBHRET-KTZMUZOWSA-N 466.756 5.356 30 40 JKEB Cc1c(C(=O)Nc2ccccc2F)sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C#N 13424267 GSKWJSYMWFONFC-UHFFFAOYSA-N 458.858 5.134 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc([N+](=O)[O-])c1O 18196104 WOYRHDHDPYWAPU-JOCHJYFZSA-N 474.517 5.004 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 35164594 KSLGKZLLDYLJFP-SANMLTNESA-N 496.623 5.705 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(Nc3ccc(C)cc3)n2)cc1 36162610 ZVLCMSTUTBQMDH-AFUMVMLFSA-N 470.493 5.035 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3)nc(N)c1[C@H]2c1cccnc1 44973621 BCLOCCFKCHBZPR-IBGZPJMESA-N 461.566 5.086 30 40 JKEB CCCCCCCCCCCCCCCCCCNc1ccc2cc(S(=O)(=O)O)ccc2c1 76945645 LESBILZALREJFK-UHFFFAOYSA-N 475.739 8.760 30 40 JKEB CC1(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O 95099383 MPDGHEJMBKOTSU-WBBNZMBASA-N 470.694 6.413 30 40 JKEB biogenic,in-vitro CCCCCCCCCCCCCOC(=O)COCC(=O)OCCCCCCCCCCCCC 100310730 APIOZFSDACTWBU-UHFFFAOYSA-N 498.789 8.711 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)SCC(=O)N(CCC#N)CCC#N 100934579 CQNVSPURKRYDKI-UHFFFAOYSA-N 480.788 6.731 30 40 JKEB O=C1[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@@H]1C(c3ccccc3)=C(c3ccccc3)C(=O)[C@@H]21 101158983 VBJWZTVHAHQICF-RTNMLALUSA-N 464.564 6.852 30 40 JKEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102169740 OUHVLFFLVJZTRA-HOGKFDNTSA-N 491.415 5.012 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102880157 UQACDYIHDLLJON-HOGKFDNTSA-N 462.571 5.518 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3ccc(C)o3)cc2)c1 102888227 IXROISCGEAKUOO-ONQGDUAMSA-N 494.547 5.492 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 102931926 GAMSXWJMNNCKEN-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3cccc(Cl)c3)NC1=O)[C@@H](C)CC(C)(C)N2C(C)C 223602348 SOTYBAYQDNWLSE-QWUOEIFBSA-N 468.066 7.041 30 40 JKEB CC1=CC(C)(C)N(C)c2ccc(/C=C3\SC(=Nc4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21 260569352 PQWAJYIIULAMRF-YMTQWUKOSA-N 488.657 5.389 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C(=CC(=O)C3=C2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C)C1 263610058 VTJXNFAYWSDJMD-NLBJIUFFSA-N 452.679 7.225 30 40 JKEB CCOc1cc(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O 408723003 PLLGYLYUJGFISQ-JFLMPSFJSA-N 473.554 6.857 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccccc1Cl 408723500 WNJLFXGJWDHYNE-BRJLIKDPSA-N 485.769 6.012 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 408742057 OYSOOCSDQNBTDR-JMIUGGIZSA-N 497.374 5.656 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408757019 VSTHZYDTPYBTNF-ZDLGFXPLSA-N 460.298 6.053 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(C(C)C)cc2)c1C 408798163 UXZIIJSOGRMZPA-SANMLTNESA-N 466.581 5.959 30 40 JKEB CCCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408936621 GZNJTOYYSPACBV-FMLIKCQESA-N 457.017 8.014 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408938639 LIXXCZJFTHGBMW-GJGHUJBWSA-N 499.452 7.899 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(CC)C2=O)c1C 408960261 KJCCCHYMCPHGFN-VYKPKEDGSA-N 487.625 6.287 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc(Br)c1O 408975940 DBUOTFCBIPPBNZ-DHRITJCHSA-N 471.420 7.085 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(Sc4nc5ccccc5[nH]4)o3)c2C#N)C1 409083542 VGDAZKSVAWXHCQ-PJAVDKHJSA-N 460.628 7.142 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 409086081 YFGOZUWOIBNERA-ODLFYWEKSA-N 498.760 6.035 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)cc1Cl 409094919 GOLUNRCBKNFYPW-PGGKNCGUSA-N 453.760 5.671 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C1/SC(=O)N(CCCc2ccccc2)C1=O 409125942 DICVEEYDOLONMR-KOEQRZSOSA-N 454.551 5.806 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C(=O)N1C(C)C 409200058 GDKZZZYHFZNAMI-HFKVMNANSA-N 472.010 5.447 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(=O)OC 409202314 RJPHESHNJIXNAY-PZLUAEMBSA-N 454.592 5.472 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409209048 FEBQMWZGENTWNV-WSDLNYQXSA-N 456.252 6.117 30 40 JKEB Cc1c(Cl)cccc1-c1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)o1 409280774 JVVFFINPMUKFBQ-UHFFFAOYSA-N 484.781 6.386 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(Sc2ccccc2)cc1 409287619 XGOWQTNJMMYNCG-UHFFFAOYSA-N 473.557 6.843 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)cs1 409289354 MCKXMPRFISPESN-UHFFFAOYSA-N 478.293 5.789 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(O)c(OC)c2)cc1C(C)C 409290763 AVGWQGFQHZXFCU-UHFFFAOYSA-N 491.975 5.754 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C 409293494 KMQKMYWJZBJSGP-UHFFFAOYSA-N 478.549 5.421 30 40 JKEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409297223 KRMGWRBSNXANGF-UHFFFAOYSA-N 472.383 5.135 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1 409302877 GWNRQVBJMLNBIK-UHFFFAOYSA-N 481.306 5.080 30 40 JKEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC#N 409308686 YJBIVZFYAKUDJX-UHFFFAOYSA-N 484.899 5.256 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)s1 409335533 JUFAGCJWTLXIBN-LNKFOZMESA-N 460.924 5.340 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409355678 DDZCRAKIOPWIGV-UHFFFAOYSA-N 493.803 6.568 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 715983 VNBAXXXDBVUELI-SANMLTNESA-N 493.575 5.580 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc1OC 1077365 VMXVVDTVMDGYRM-HMILPKGGSA-N 474.988 6.727 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccn2)cc1 1451927 NOCVSCKGJPSFDS-HSZRJFAPSA-N 485.565 5.490 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCc3ccccc3C)n2)cc1 2031381 CUILATPTMJJORQ-UHFFFAOYSA-N 452.579 6.905 30 40 JKEB CCCCCCCCOc1ccc(-n2c(N)c(C(=O)OCC)c3nc4ccccc4nc32)cc1 2287465 VCVDYRZBBXHDMX-UHFFFAOYSA-N 460.578 6.072 30 40 JKEB Cc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3cc(C)ccc3F)c2=O)cc1 3034572 JOQRMNQYUGBKQO-UHFFFAOYSA-N 454.577 5.339 30 40 JKEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C 3324786 RZCQBYHEWGAITG-RDTXWAMCSA-N 482.635 5.076 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)c1 8996890 ADKMZCADRYJAQF-RUZDIDTESA-N 498.604 6.520 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 9370543 HWZLJUWDSVYFTB-HSZRJFAPSA-N 479.916 5.149 30 40 JKEB C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C(\C)c1ccc(C2CCCCC2)cc1 12660934 OYWGLTDYDIKCGG-IZJRTUMBSA-N 455.574 6.669 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 13080655 IKHZBQHHVRUWJX-QHCPKHFHSA-N 479.964 5.799 30 40 JKEB O=c1c2c(-c3ccccc3)csc2ncn1/N=C1/C=C(c2ccccc2)[C@@](O)(c2ccccc2)C1 13304796 IEHKVIYZHAEQOJ-WKPOLBFLSA-N 475.573 5.704 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3nc4ccccc4s3)cc2Br)cc1 14408438 KKYBOQVOVIUMSJ-WYMPLXKRSA-N 472.795 6.737 30 40 JKEB O=S(=O)(/N=C(\Nc1cc(Cl)c(O)c(Cl)c1Cl)c1ccccc1)c1ccccc1 15223344 UECHFJSJKVWKFR-UHFFFAOYSA-N 455.750 5.600 30 40 JKEB C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 15634930 FZYDPYHBWYMZHS-AWEZNQCLSA-N 455.392 5.558 30 40 JKEB Cc1cc2nc(-c3cc(/N=C\c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)ccc3O)oc2cc1C 16284181 QKRWYUXBRCWLQA-VYYCAZPPSA-N 453.454 6.736 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1cccs1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18198547 FECYZOVSEGJATI-OWJWWREXSA-N 487.606 5.960 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(F)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18200573 UWMAJMRYCMSLOD-AOMKIAJQSA-N 457.530 5.324 30 40 JKEB COc1ccc(C2N([C@@H](C#N)c3ccc(OC)cc3)CCCN2[C@@H](C#N)c2ccc(OC)cc2)cc1 19325943 IFBJQKLDJPJXLO-NSOVKSMOSA-N 482.584 5.248 30 40 JKEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCOc2ccc(Cl)cc2)CC1 20437540 MOZCVQOVZRVCHR-UHFFFAOYSA-N 486.019 5.251 30 40 JKEB O=C1/C(=C/Nc2cccc(C(F)(F)F)c2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575613 IFGMFFKLARIHCS-PDGQHHTCSA-N 464.490 5.253 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)cc1 25181283 SKYAHLMAJPHBJH-AREMUKBSSA-N 478.633 5.571 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccc(C(=O)O)cc1 35669346 SNXYVXOHPXMBQY-KIZKDISCSA-N 476.529 5.727 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 97953114 WFOAUKNRVJMJST-RUZDIDTESA-N 471.663 5.428 30 40 JKEB CCCCCCCCCNc1ccc(/N=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 97959230 FVLFLPGHIFVXJT-ZQHSETAFSA-N 470.683 7.439 30 40 JKEB CCCCCCCCCCCC[N+](C)(C)CCOCCOC(=O)CCCCCCCCCCC 100923839 OKFCXKVOQKLTPV-UHFFFAOYSA-N 484.830 8.464 30 40 JKEB CC1=C(C(=O)O[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 100926898 WSPQMCGMGOQIBH-WVUSSABLSA-N 453.582 6.013 30 40 JKEB C[C@@H](C/N=C(\CC(=O)c1ccccc1)c1ccccc1)/N=C(\CC(=O)c1ccccc1)c1ccccc1 104207935 FUVNZQLHWUMHES-XHCNNARYSA-N 486.615 6.900 30 40 JKEB CC(/C=N\Nc1ccccc1)=N/N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 104265560 GHPDTQCBBSFJKL-KNQZEEGRSA-N 480.424 6.887 30 40 JKEB CCc1ccc2oc(-c3cc(N=Cc4c(O)ccc5cc([N+](=O)[O-])ccc45)ccc3O)nc2c1 254877013 TZPHYERLOMTMIC-UHFFFAOYSA-N 453.454 6.280 30 40 JKEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408571615 PGGPWFWEXQDLTG-FQEVSTJZSA-N 474.970 5.221 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3cccc([N+](=O)[O-])c3)S2)cc1 408761483 FBIHWWHDMDXLCS-HAHDFKILSA-N 459.527 5.628 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3cc(C)c(C)c([N+](=O)[O-])c3)c2C)ccc1I 408781334 CFMXNXRDCPGSIM-MSXFZWOLSA-N 487.341 6.283 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408820866 ZXYJYPCWZVEMLO-JVWAILMASA-N 493.426 6.404 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1 408848217 RBHPQRIYEBRNDU-GRSHGNNSSA-N 490.324 6.062 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1cccc(Cl)c1 408874680 FAYLWNLRGYORTB-YSURURNPSA-N 450.709 5.245 30 40 JKEB CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1OC 408898636 QODOUSUADFVVND-UHFFFAOYSA-N 492.015 6.361 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3ccccc3OCc3ccccc3)C(=O)N2C)cccc1C(=O)O 408931157 HUFIWLAOCVTSLQ-WTTGCPTKSA-N 458.539 5.506 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc(F)cc1 408953186 OSNUWKVRUFQQPP-TUQWILOLSA-N 474.149 5.568 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5cccc(C)c5C)(c5ccccc54)[C@H]3C2=O)cc1 408977167 UQSXGUDKWVMEAA-FZGPYELWSA-N 496.610 6.565 30 40 JKEB Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1c(O)ccc2cc(Br)ccc12 408978428 ZUIZFLIEWGQZLB-WYMPLXKRSA-N 465.307 5.769 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3ccc(Br)cc3)sc3c2CCCCCC3)c1 409011910 GTRBFRZKPXCEPP-LQKURTRISA-N 495.486 7.789 30 40 JKEB CC(C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409018671 OCDAHSJRMAOGTC-VXLYETTFSA-N 457.349 5.344 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc(Cl)c(Cl)c1 409077553 FXFKNNJQXYFFIW-YJDFEONMSA-N 484.496 8.236 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(=O)Nc2ccc(Cl)cc2)C1 409081086 MZCZRHRWRVMPAG-ZEHKQSLBSA-N 490.072 8.037 30 40 JKEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409090803 QHIRMAMUJAMOKY-KEBDBYFISA-N 491.396 5.416 30 40 JKEB COc1ccc(OC)c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c1 409091389 QDHQBUUJXFOEMB-ALMWKJIMSA-N 480.630 6.190 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 409146602 USZMPWGZURYWSM-VYDKJLHQSA-N 455.341 5.104 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409201266 KZCVUGBRHRIARL-FOKLQQMPSA-N 490.697 6.770 30 40 JKEB Fc1cccc(COc2c(Br)cc(Br)cc2/C=N/c2ccccc2)c1 409215836 FRQXWXCNUZZLKW-WYMPLXKRSA-N 463.144 6.680 30 40 JKEB CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl 409313276 BHVAUSPNIAXGFW-UHFFFAOYSA-N 488.813 6.141 30 40 JKEB N=C1S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)[C@@H]1c1nccs1 409337742 ZPBCVGIEJYERPL-KIMFWDJISA-N 471.401 5.902 30 40 JKEB CC#C[C@@H](C(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)s2)cc1 675082754 FRJYWWCNHKZQEW-HHHXNRCGSA-N 485.649 5.999 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2C#N)o1 1531342934 QWOHWHUSFDGXID-PJAVDKHJSA-N 475.346 5.686 30 40 JKEB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 1534691076 QHAZXVICUVSENL-OURVCICSSA-N 486.693 5.211 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 1012422 QRECPYKRXRNFJZ-VPOOIEGGSA-N 464.568 5.841 30 40 JKEB CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)c1 3169811 SXLJAZUFAMYTRG-UHFFFAOYSA-N 490.635 6.099 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 3882076 VHSUWQHYYVDVEW-MEDMLCLHSA-N 486.674 5.963 30 40 JKEB CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 8405507 YBVJAZVNGQMVBN-NRFANRHFSA-N 495.963 5.229 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccco3)sc2c1 8738707 UOMSWLZAIKYYLV-OAQYLSRUSA-N 460.511 5.243 30 40 JKEB COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1 8820861 QKKBEKSGZTVPJI-UCQKPKSFSA-N 480.973 5.828 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 8894842 BWYQDIIYUCYMBS-NRFANRHFSA-N 485.323 5.638 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 9094942 LXTRFOJCWUGVTR-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB Clc1ccc(COc2ccc3ccccc3c2/C=N/NCc2c(Cl)cccc2Cl)cc1 9196129 XIPRCWMOSGVMHM-IPPBACCNSA-N 469.799 7.503 30 40 JKEB Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Oc3ccc(C)cc3C)n2)cc1 12250894 JUYVAHJTKVUDMC-UHFFFAOYSA-N 454.551 6.503 30 40 JKEB O=S(=O)(/N=C(/Nc1ccc(OCc2ccccc2)cc1)c1ccccc1)c1ccc(F)cc1 12560923 GOLGYKZFYIIRNF-UHFFFAOYSA-N 460.530 5.652 30 40 JKEB C/C(=N\Nc1cc(C)nc(-c2cc(Br)cc(Br)c2O)n1)c1cccc(N)c1 13548658 BCLGNXAWFYCVKB-OPEKNORGSA-N 491.187 5.101 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 13571175 ANGVJQTTWWFFAV-XMMPIXPASA-N 484.577 5.959 30 40 JKEB C(=N/OCc1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@H]3c1ccccc1)\c1ccccc1 13770057 ULCXVRGUOOBJPE-FFWFIYGGSA-N 483.531 6.114 30 40 JKEB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1sc(C)c(C)c1C#N 14273249 NQVIISUXKUTYEA-SNAWJCMRSA-N 470.186 5.422 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)c([N+](=O)[O-])c1 14408801 DPKNMEPJKKXHCI-JFLMPSFJSA-N 465.469 6.105 30 40 JKEB O=C(CC(c1ccccc1)c1ccccc1)Oc1ccccc1/C=C/C(=O)c1cc2ccccc2o1 16044031 NMIXCEZDUAEYDF-FMQUCBEESA-N 472.540 7.457 30 40 JKEB COc1cc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c1OCc1ccccc1C#N 16195741 PGISXTCRAHWMJK-OOEWDAAOSA-N 481.808 5.941 30 40 JKEB c1ccc(-c2cc3ccccc3n2C[C@@H](CN(c2ccccc2)c2ccccc2)OC[C@H]2CO2)cc1 16492863 RAXSXZWSSVQMFN-IHLOFXLRSA-N 474.604 6.931 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 16525807 RHEDMQTWZCJPMM-WXMAUWIXSA-N 454.354 6.800 30 40 JKEB O=C(c1ccccc1)[C@](O)(c1ccccc1)[C@@H]1CCCC/C1=N\N(c1ccccc1)c1ccccc1 17751899 BZKPXKJAEIDJNW-CGFPZCBFSA-N 474.604 7.142 30 40 JKEB COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 19881107 DNUFETBHRMAFEB-MUAVYFROSA-N 495.575 5.506 30 40 JKEB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3sc4c(c3C#N)CC[C@@H](C)C4)o2)cc1Cl 22755782 AGAFYPORFIVCTA-DNGMOHDESA-N 496.057 6.493 30 40 JKEB Oc1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3cccc4ccccc34)nc2c1 27838439 AKRZIVNFDCLZLJ-UZWMFBFFSA-N 454.529 7.695 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc2ccccc2c1 34888502 PKSCTUVRCMXNPH-UHFFFAOYSA-N 464.978 5.581 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)c2c1 35164144 OEDMRAWLUSLZDL-AREMUKBSSA-N 498.579 5.888 30 40 JKEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1ccccc1Cl 36627757 IXHKMCAGZHJISN-UHFFFAOYSA-N 470.982 5.043 30 40 JKEB O=C(O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1Cl 59248769 HWHAWUZEFHPESI-BUNZEZOSSA-N 478.957 5.608 30 40 JKEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)Nc3ccccc3)c1)=C2 79190571 DJAHNFFKPRSUFR-UHFFFAOYSA-N 485.540 5.088 30 40 JKEB biogenic CC(C)OC(=O)c1cccc(/N=C2/NC(=O)/C(=C/c3ccccc3Oc3ccccc3C#N)S2)c1 95117309 WUQQANJDKFCBBV-IWIPYMOSSA-N 483.549 5.807 30 40 JKEB C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 95681704 QXDKTLFTMZTCKT-UHFFFAOYSA-N 486.146 5.428 30 40 JKEB CCCCCCCCCCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 97944997 RENQPCZASOAIJK-UHFFFAOYSA-N 476.661 7.570 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)C(=O)Nc1nccs1 100097233 CTPINQOJQAHCFM-ZOCVZFIWSA-N 485.572 5.237 30 40 JKEB COc1ccc(/C=N/c2ccc(C34C[C@@H]5C[C@H](CC(c6ccccc6)(C5)C3)C4)cc2)c(OC)c1 100484420 XBZTZKPXJVVGHA-CVNOFGSYSA-N 451.610 7.244 30 40 JKEB C=CCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(C(=O)OCC)ccc21 100874159 JGTXUBUTNDMBFW-RQZHXJHFSA-N 458.539 5.599 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc(Br)c2)sc1C 101100241 YKUWMQXFESZLEK-SELCWUDQSA-N 469.360 5.149 30 40 JKEB CCCCCCCCNc1cccc(N/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)c1 101460155 WKGTYJZMFLKFBG-LYBHJNIJSA-N 478.593 5.437 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3OC)N(C3CCCCC3)C1=O)S2 102152871 PWCFOKLHGZUJLF-SLJQUXCSSA-N 481.643 6.011 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2cccs2)c1 102733273 YGQAHDSXWZYFET-OBVHCKHUSA-N 476.579 5.610 30 40 JKEB COc1cc(NC(=O)Nc2cccc([C@@H](C)NC(=O)O[C@@H](C)CC#N)c2)ccc1-c1cnco1 214662993 PMQYFUAJWVOWAX-JKSUJKDBSA-N 463.494 5.084 30 40 JKEB CCN(CC)[PH](C1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O)(N(CC)CC)N(CC)CC 301054411 ILORCJFCLHFNOD-UHFFFAOYSA-N 458.798 4.798 30 40 JKEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1C=C[C@H]2C12CC2 408719081 IMTJSOKBMLCEHB-CZSGAHPZSA-N 467.352 5.104 30 40 JKEB COc1c(Br)cc(Br)cc1/C=C1\SC(=Nc2ccc(C)cc2C)NC1=O 408721292 NZIBKKKOJDGYPW-PXNMLYILSA-N 496.224 5.729 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc(Cl)c1OC 408762997 DFGKQZSUVGVMJO-SXGWCWSVSA-N 481.799 5.628 30 40 JKEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(Br)c3)S2)cc1 408783856 RUNXOFWOJBCHQD-OWMRDYPQSA-N 478.799 5.167 30 40 JKEB COc1cc(Cl)c(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408850948 GYNWOCLKKYGFJL-OGVHXYEMSA-N 471.022 6.540 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1 408863348 NKZFMZRPZBCHCQ-MYYYXRDXSA-N 453.567 5.898 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)S/C1=N\c1ccccc1 408913615 QXIPUUJCOCLKMM-LQLRGMOSSA-N 460.555 6.137 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccc(C)cc1 408915746 ZSUXVSPVKYJPHL-RPHBMQCLSA-N 475.570 6.874 30 40 JKEB CC(C)COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1 408970743 CXTIFVBVVZLSOQ-RDRPBHBLSA-N 460.643 7.445 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3cccc(Br)c3)sc3c2CCCCCC3)c1 408971931 MEPGJYNJNBXGJJ-LQKURTRISA-N 495.486 7.789 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(-c3ccc(F)cc3F)o2)C(=O)N1c1ccccc1 408975177 IXLXENXSPCJWKI-XGGIGLJWSA-N 486.543 7.650 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409071908 SSMMCBIBZYVDBU-YPXUMCKCSA-N 480.830 5.696 30 40 JKEB C#CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2 409078611 IZPWNPHKMAPFJT-JXBYXGIRSA-N 470.638 6.914 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2cccc(Br)c2)nnc1-c1ccco1 409191354 WIHGAFRYDMODGA-YDZHTSKRSA-N 498.362 6.131 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1cccc(C)c1 409212988 NTIJKNCUUNDIQM-AJBULDERSA-N 480.564 6.954 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409219920 WPUNBAHIQHVSKS-WYMPLXKRSA-N 499.213 6.583 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S1 409235517 BXXNSLSDMNMJDJ-LPYMAVHISA-N 469.393 6.772 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)cc(C)cc2C)cc1C(C)C 409275823 LTUGAAFCIZLNAN-UHFFFAOYSA-N 453.586 6.311 30 40 JKEB N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)cc1C#N 704774 ZEOPZLTWUXTWIQ-UHFFFAOYSA-N 461.271 5.024 30 40 JKEB CC(C)CCOc1ccc(Br)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N 717557 SVSCRFRQAJMIQZ-UHFFFAOYSA-N 478.350 5.194 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 728603 OWDCJOHRNPHDFL-RBISFHTESA-N 471.597 5.933 30 40 JKEB Cc1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3C)nc2c1 1883300 ZWIWIVWWWHFIPK-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2sc3c(c2c1=O)CCCC3 2395108 WQMLXSGOPUWMJL-UHFFFAOYSA-N 460.024 5.215 30 40 JKEB C#CCOc1ccc(Br)c([C@H]2Nc3ccccc3C(=O)N2c2cccc(OCC)c2)c1 2745375 BEXQTKMTHRFUQS-DEOSSOPVSA-N 477.358 5.631 30 40 JKEB N#CCCN(C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccccc1 3287201 OVWLUDTZZUHYFO-UHFFFAOYSA-N 456.343 6.225 30 40 JKEB CCc1nnc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(-c3ccccc3)c2C#N)s1 6135531 KUDLFUKQTAIKFW-UHFFFAOYSA-N 487.610 5.441 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cc(C)ccc3C)c2C#N)cc1 6245773 XYWHHVSLVGDGMP-UHFFFAOYSA-N 493.632 6.952 30 40 JKEB CCCCCCCNC(=N\c1ccc(C)cc1)/C(=N\c1ccc(C)cc1)NCCCCCCC 8399448 JNEWNVKVCKNVML-UHFFFAOYSA-N 462.726 8.184 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)cc1 8432769 RKUMZQYTFMCHTE-UHFFFAOYSA-N 455.970 6.671 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3Cl)c2C#N)C1 8677216 ZAISXQJNQZTCJU-ZDUSSCGKSA-N 495.033 5.258 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 8789595 XUDTWJGGQFHXCR-VIAZZHLHSA-N 484.765 7.568 30 40 JKEB biogenic Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 8915034 RTOUOOJGNVZDCT-DEOSSOPVSA-N 485.024 5.213 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(C)cc3)sc2c1 9041202 NUFOCYLXQCJBBB-JOCHJYFZSA-N 474.538 5.688 30 40 JKEB Cc1c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 9196092 NWCBCOGAZBWMGL-XKJRVUDJSA-N 491.249 7.735 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)cc1 9271149 YEMBRXVJXDKYTF-QHCPKHFHSA-N 454.551 6.004 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4cccc(OC)c4)c3C)C2=O)c2cc(OC)ccc21 9423693 VEDFYYKXNDXMJH-MZJWZYIUSA-N 469.537 6.182 30 40 JKEB Cc1cc2nc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)oc2cc1C 9659810 WXOWDCAOWFKBPP-OPEKNORGSA-N 455.739 6.984 30 40 JKEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3csc(N(C(C)=O)c4ccccc4)n3)c12 9672694 PWQZNYOFQHWUNA-CCEZHUSRSA-N 481.581 5.821 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1I 12628110 IBLWXCJQFYVGNE-ODLFYWEKSA-N 478.289 5.235 30 40 JKEB C#C[C@H]1C[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C=CC2=C4C[C@@](C)(CO)CC[C@]4(C)CC[C@]23C)C(C)(C)[C@H]1O 12658453 ZZCNSZHRBUQFSV-ARMUFISOSA-N 464.734 6.921 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1cccc(Cl)c1 12960167 BQULROLCOCXCJO-UHFFFAOYSA-N 487.990 7.648 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(Br)c1 13286482 HIONAKBTNZMPHJ-MGXYOJEMSA-N 476.421 5.452 30 40 JKEB C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(OCc2ccccc2)cc1 14165018 SICUEJJHAGLBSQ-SPLOXXLWSA-N 454.452 5.144 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C#N)C1 14276465 IQXFYXUPBNFJDD-HNNXBMFYSA-N 498.073 6.811 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)cc2)cc1 14408548 YMIFJVRROIIDFM-KEIPNQJHSA-N 468.556 8.123 30 40 JKEB COc1ccc2nc(/C=C/c3ccccc3)cc(N/N=C/c3ccc(Br)cc3)c2c1 16227750 ZTPVDJCLAMVKMT-OBZSEMDPSA-N 458.359 6.622 30 40 JKEB Cc1c(O)ccc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1C 16779790 SIBNYHAEDGYRCB-UHFFFAOYSA-N 459.365 5.019 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)cc3)nc2c1 22754385 LKCDGWNEYKBOMA-DQKNBXDWSA-N 495.022 8.709 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 33732197 DZNVMHMYKMZHHF-NRFANRHFSA-N 498.052 5.366 30 40 JKEB CCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-] 73196997 IFYXYKHUSZVGFC-UHFFFAOYSA-N 456.649 6.759 30 40 JKEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@H]1c1ccc(F)cc1 78549877 RLBGCGIAKZZHPR-LJQANCHMSA-N 452.309 5.137 30 40 JKEB Cc1ccc(N/C=C/c2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1C 100102410 AUILODHNXHSKPB-AATRIKPKSA-N 466.941 6.933 30 40 JKEB CCCCCCC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c(C)nn(-c2ccccc2)c1O 100933948 NQKCOWHVGBWNOE-RWEWTDSWSA-N 468.623 5.238 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1)c1ccco1 102413366 VPVABSMXZVKCHT-UFFVCSGVSA-N 464.113 5.513 30 40 JKEB CCCCCCCCCOC(=O)C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 102429969 GXUUKHVMVNQMDC-UHFFFAOYSA-N 492.684 6.418 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)o1 102486773 DEPNLMWYCZPRPN-HOGKFDNTSA-N 476.529 6.087 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)cc1 102520902 VNJTVJCIURQNDI-CZNAVJSXSA-N 480.520 5.184 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102538128 JVTFDVBBSDXNBK-MOBKVPTQSA-N 490.968 5.893 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102650687 KITBKYIPNOKTST-LODGOHBISA-N 497.591 5.811 30 40 JKEB CCCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1c(C)cccc1C 102961258 GAFMJIINGRMUFV-MREAJMJESA-N 497.970 6.346 30 40 JKEB CCC[P+](CCC)(CCC)CCCCCCCCCC[P+](CCC)(CCC)CCC 104205530 OYWYNNMDIIZPLM-UHFFFAOYSA-N 460.752 10.602 30 40 JKEB CC(=O)NC[C@@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H](C)C1=O 118915953 KESBUZBXJMXUNA-KRHODFDISA-N 495.704 5.785 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)S/C1=N/c1ccccc1 223522680 FRRRCHIMCWDVSD-BIAJQWQKSA-N 466.050 6.986 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4cc(Cl)ccc4C)NC3=O)cc2[C@@H](C)CC1(C)C 223579784 MAMDUXGCTUXPDM-QWUOEIFBSA-N 468.066 6.961 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(Cl)c(Cl)c2)N2c3ccccc3C=C[C@@H]21 247563639 ZOKNIEUNOSBMEZ-SDHSZQHLSA-N 488.349 6.417 30 40 JKEB COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OC 408549221 RBLWSOVMPBDLLP-NLIPKUAKSA-N 488.565 5.515 30 40 JKEB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)O)n[nH]1 408631934 NJRRCPIOHLIAOZ-ODLFYWEKSA-N 499.390 5.188 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 408738626 MQSVHMRBHYRBMO-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc3[nH]c4ccccc4c3c2)S/C1=N\c1ccccc1 408880639 GKNIISKRDJQUIM-LKMOGTMQSA-N 465.622 7.504 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1cc(C)ccc1C 408905775 DRVFEGDIRGRQTF-GIEPNVOJSA-N 472.610 6.515 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408944740 UYOMXQCHJZJOEZ-ITXBLVSESA-N 468.600 7.737 30 40 JKEB NC(=O)COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c1 408964151 PRXCYVXAEYDSJC-LQKURTRISA-N 461.587 5.274 30 40 JKEB CCOc1c(Br)cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC 409080554 LOVSCMJHYRAUKE-PBEVGHANSA-N 475.452 6.691 30 40 JKEB O=[N+]([O-])c1cccc(COc2c(Cl)cc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Cl)c1 409101297 SLXPHZPKEGTBPG-AUEPDCJTSA-N 462.249 5.230 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccccc3Cl)cc2Br)C1=O 409125335 LURNEJGEXBUGAN-VCHYOVAHSA-N 491.769 5.159 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409188377 YRZWLEZYHHCDRB-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc2ccccc2c1 409201906 OOVBLRURKQJEJE-KWUUABPOSA-N 488.653 6.907 30 40 JKEB C=CCOc1c(I)cc(/C=N/c2ccc(OCC)cc2)cc1OCC 409212307 PSELPJGUAQFGNS-HYARGMPZSA-N 451.304 5.404 30 40 JKEB CCOC(=O)c1c(/N=C/c2cn(CCOc3ccccc3)c3ccccc23)sc2c1CCCC2 409214289 WMWBPMIPSGJOSS-RDRPBHBLSA-N 472.610 6.588 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409280476 KIGZMSUKOTZHKT-QGZVFWFLSA-N 482.422 6.266 30 40 JKEB COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)C 409282062 FYBGKBCDAYYNLH-UHFFFAOYSA-N 472.383 5.135 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc(F)c2)cc1 409287283 ZXGNJOWFCUKYMD-UHFFFAOYSA-N 455.533 6.045 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OC(C)=O 409290473 LWWXVEXGEIXOKH-UHFFFAOYSA-N 467.953 5.304 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1cc2cc(Cl)ccc2o1 409341747 FUDBNGCRRWIARP-UHFFFAOYSA-N 483.937 5.478 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409358331 DVELMRZMGBUALT-UHFFFAOYSA-N 489.066 5.599 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 409361565 PCBUPBLHZVUHKL-UHFFFAOYSA-N 456.612 5.384 30 40 JKEB Cc1ccnc(-n2c(C)cc(/C=N\n3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c2C)c1 1531180281 RIPCWTRVFZKOAS-MUXKCCDJSA-N 492.421 5.450 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)sc2c1CCCC2 890885 UTHXFTBSBOLFBV-UHFFFAOYSA-N 492.523 5.844 30 40 JKEB COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc(Br)cc(Cl)c1O 1885048 UCRKTAXJKBKNPK-OPEKNORGSA-N 471.738 6.684 30 40 JKEB COC(=O)C1=NN(c2ccccc2Cl)[C@]2(S1)SC(C(C)=O)=C(C)N2Cc1ccccc1 2170620 SOAFJZWQARMZQK-QFIPXVFZSA-N 474.007 5.061 30 40 JKEB COc1ccc(/N=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@H]2c2ccccc2)cc1 2291882 RLKCOFATWOWYTG-VMCVTNGESA-N 477.560 7.051 30 40 JKEB C=CCn1c(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2ccccc2c1=O 2640924 LGRCWLGKRPGQDB-RUZDIDTESA-N 451.551 5.780 30 40 JKEB Oc1ccc(/C=N/c2ccc(-c3nc4cc(/N=C/c5ccc(O)cc5O)ccc4[nH]3)cc2)c(O)c1 3144636 OMLMQNIIJSKTTJ-RABJZLPGSA-N 464.481 5.554 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2Cl)c1 3608091 RWVVEEATFYTAOU-UHFFFAOYSA-N 461.370 5.627 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])o1 6077127 WKHJJXOJVXZRAI-NDEPHWFRSA-N 498.966 7.971 30 40 JKEB CCCC/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CCCC 8821666 MDOGYOQUOJOFBS-SOBQFDRLSA-N 451.419 7.126 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 8973886 PZJXGCJAGATMQI-QFIPXVFZSA-N 492.503 5.756 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2cc(OC)ccc21 8992984 KFDVEEAMXDPADL-UVHMKAGCSA-N 483.520 5.408 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3cccc([N+](=O)[O-])c3)C3=C(CC(C)(C)CC3=O)N1CC2 8994150 YWEJSBHVZJBFIQ-HXUWFJFHSA-N 460.530 5.252 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(Cl)c3)sc2c1 9046743 KSGDFDABZSRQKG-QFIPXVFZSA-N 492.959 6.489 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 9271360 XBWMUQCSYXCPFX-QFIPXVFZSA-N 490.606 6.273 30 40 JKEB C/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1)c1cccs1 9304770 WTZJSWCRZWHEON-WQABDCJVSA-N 499.596 5.294 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S 9660164 VSQLMLZCIGOUKF-HKOYGPOVSA-N 497.682 6.228 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 9994524 PVRITYLXCUJIFX-MHZLTWQESA-N 482.580 5.857 30 40 JKEB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 11565624 AYDSDSHZHMDCHF-PKNBQFBNSA-N 480.339 7.242 30 40 JKEB Cc1cc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)c(C)n1-c1ccc(Br)cc1 12559292 VNMAWDDZHRHHFK-BRJLIKDPSA-N 469.383 6.565 30 40 JKEB COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)cc1 12564687 FXHQLTBTCMICEW-NTCAYCPXSA-N 459.343 6.207 30 40 JKEB COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1 12652372 IVLKWMOZVCUMGY-SLGOVJDISA-N 476.576 6.862 30 40 JKEB Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(-c4ccc(C#N)cc4)cc3)c2c1C 12820857 IEOOVNIVLGFRPM-UHFFFAOYSA-N 456.571 5.471 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2cccc(C)c2)SC1=S 13940375 LMZJIPIZHLQCEJ-ZHZULCJRSA-N 490.444 5.603 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)c2C#N)C1 14271496 HDWADXSHZPNEEE-GFCCVEGCSA-N 466.459 6.204 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4O)cc3)nc2c1 16610607 AWXCUMAFADKZCQ-ZKJHFGPLSA-N 483.793 7.880 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1OC 16751189 OGPIRDRVSFCUTK-AREMUKBSSA-N 467.521 5.154 30 40 JKEB Cc1cc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)c(C)c(C)c1Br 17084020 JIZKLXAIAKZXIH-UHFFFAOYSA-N 474.182 5.118 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCc2ccccc2)c1 18181639 FGPXRJTZMFGGFV-SSEXGKCCSA-N 480.608 6.819 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccccc2)c2ccccc12 18254833 HPWYIMKBYVMYBT-LPYMAVHISA-N 478.404 6.888 30 40 JKEB COc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 21722254 IICHHJZDTKWELU-RUZDIDTESA-N 473.598 6.605 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)cc1C 28615361 KQHVDGJRZNKMGJ-NPGCFZLRSA-N 472.079 7.121 30 40 JKEB N#CC1(c2ccccc2)C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C1 33713361 MMQGVLMAZIHLSG-HHQODBOJSA-N 465.465 5.794 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@@H]3CC[C@@]21C 36371732 WFMIEDXFOXOURC-AMHSNERYSA-N 478.761 9.353 30 40 JKEB Cc1c(C(=O)Nc2ccccc2)oc2c1/C(=N\OC(=O)c1cc3ccccc3oc1=O)CC(C)(C)C2 100931437 YUZNPSCHIOWNHG-COEJQBHMSA-N 484.508 5.480 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102493720 FSGHOVKPKGDCEA-YFVVEFNMSA-N 495.619 5.972 30 40 JKEB CCCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12 102629032 SRVAPFIYUGQSKS-UHFFFAOYSA-N 457.592 6.368 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2cccc(CC)c2)c2nc3ccccc3nc12 102818195 DRZIPNORVWVNHV-UHFFFAOYSA-N 458.606 6.626 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102881554 LJRKWLFCSXAOTC-IAMBOQNYSA-N 474.969 6.193 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)S/C1=N\c1ccccc1 208475957 PSHCLQKGMSSUIJ-RYJLTYISSA-N 496.076 6.612 30 40 JKEB C#CCOC(=O)c1cc(I)c(OCc2cccc3ccccc23)c(OCC)c1 226325311 ZXECCKOYSNCSGK-UHFFFAOYSA-N 486.305 5.212 30 40 JKEB C=C(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 257371527 SLJTWDNVZKIDAU-UWIUHNFYSA-N 454.695 7.298 30 40 JKEB biogenic,in-vitro O=[N+]([O-])c1cccc(CO/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)c1 408593020 OCHJILFBZZKTEZ-WYMPLXKRSA-N 475.726 6.140 30 40 JKEB Cc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)cc1 408722493 UUOLJEWTBDQMPE-BOEJXIRASA-N 496.610 6.565 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC 408856054 HCUQFPYAFZSMGD-LWRUVSTOSA-N 466.603 5.895 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OC 408865550 CUQYWRNQSYSFPI-WOARFCOISA-N 454.567 6.170 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2cc(C)n(-c3c(C)cccc3C)c2C)C1=O 408874640 CYIWQGDHTHYHPS-WGOQTCKBSA-N 468.597 6.205 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1[N+](=O)[O-] 408880545 JPGLDLWGIBNCJC-QIMZEWHMSA-N 451.548 5.786 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1C 408912006 LNWWTVNQWWTWTN-KVIBZOFSSA-N 497.447 7.369 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cn(CC)c3ccccc23)C(=O)N1C1CCCCC1 408913090 PKQVTVFBORNNAJ-GEZLPURSSA-N 457.643 7.160 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OC 408919525 AOPNCCOLVPUYAF-UHFFFAOYSA-N 451.607 5.799 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3cccc(C)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408931389 LAEBPLNCQKADFY-WTTGCPTKSA-N 458.539 5.506 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)c(Cl)c3)S2)cc1 408954634 UGFZHUWOKPEDIW-OEAKJJBVSA-N 499.419 6.863 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cccc(Br)c3)sc2-c2ccccc2)cc1C 408977359 VPNXWXRUQVUJDY-CVKSISIWSA-N 462.416 7.302 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)c2C)c1 408990005 UWMMDJGDTUAMKC-BIZUNTBRSA-N 481.665 7.023 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\c1ccc(Br)c(Cl)c1 409019963 LCLQBQXVBACLAP-ZGNGNRKCSA-N 481.799 5.744 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409051945 FHMJCTIIDXSYQK-DHRITJCHSA-N 495.948 5.265 30 40 JKEB Cc1cccc(NC(=O)Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)c1 409076031 WSZAQIBCHDGCPP-VFLNYLIXSA-N 495.461 5.961 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OCC 409146157 JYPSWVLTYRAJBD-CPNJWEJPSA-N 478.408 5.476 30 40 JKEB Cc1cc(C)nc(Sc2ccc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)n1 409160367 HFKZNBLGODHPMW-JFLMPSFJSA-N 494.686 6.591 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Br)cc4)NC3=O)c2C)cc1 409187146 MSPJKAJLZYHCOW-HMAPJEAMSA-N 496.430 6.147 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1cccc2ccccc12 409200843 JNMRFMTYPCNRBQ-MUFRIFMGSA-N 474.398 7.557 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409237854 JYQDUVNZINBWSM-JEJOEQLISA-N 467.594 6.322 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)S/C1=N/c1ccc(F)cc1 409246563 IUDXEYCETZWKEC-XQRPCZOOSA-N 493.535 5.606 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OC 409281690 FGELQJHSBIGACG-UHFFFAOYSA-N 473.916 5.753 30 40 JKEB C#CCOc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409290005 QHSXZIIQFUNCOW-UHFFFAOYSA-N 478.596 5.746 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409357452 JFKMBPNZJVFVBV-DPNNOFEESA-N 486.527 7.811 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)SC1=Nc1ccccc1 409385201 JWRNHASIHWZARN-VRXUDNSFSA-N 492.553 5.579 30 40 JKEB C=C(CC[C@H](O)C(C)(C)OC)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2332242321 AYXYXPOOWULLBO-NSCZYVBLSA-N 474.770 7.155 30 40 JKEB CC(=O)Oc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cl 713062 SWKDCRDHVLNZTB-UHFFFAOYSA-N 477.384 6.319 30 40 JKEB COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@H]2C)C3=O)c1 2135750 WEZVXOOBHREKHT-REWBEUJESA-N 470.477 5.247 30 40 JKEB biogenic COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2151372 AQKJDZBZHPTUAE-HHHXNRCGSA-N 492.619 6.304 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc([C@H](C)CC)cc1 2410955 IJUIBFCUAGBKBE-HXUWFJFHSA-N 467.617 6.768 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2nc3ccc(C)cc3s2)c1O 3108892 RSNIJUFWWHDTSH-DNTJNYDQSA-N 470.186 5.985 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 3162054 BMTSCNZGECYDAW-ZZULHHKVSA-N 454.140 7.213 30 40 JKEB COc1cc(Br)cc(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c1O 3206046 WEHWUOOFWNBRHM-DHRITJCHSA-N 450.288 5.687 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c1 3365535 URGDARSFCZKEEN-UHFFFAOYSA-N 484.581 5.321 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 8711630 NAERPBOLZDMKDH-YIGGXCJMSA-N 467.900 5.505 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)c1 8744135 NFEJKWAFVBTTMR-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(C(C)C)cc2)cc1 8854753 INCONPNGWHZIRK-XMMPIXPASA-N 465.546 5.042 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 8981194 FPARVFJAASOQJA-OAQYLSRUSA-N 460.486 5.227 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(OC)c1OCc1ccccc1 9233769 BXCOTABYNOIFES-JJIBRWJFSA-N 479.667 6.537 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H]1c1ccco1)c1cccs1 9329373 YRMJJHVEZBADEO-QGZVFWFLSA-N 481.580 5.268 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@@H]2c1ccccc1 9483079 NMQLEOLOAFITNB-MUUNZHRXSA-N 457.618 5.752 30 40 JKEB COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(Cl)c2)c1 9547023 UAUKBKCJISMCCU-CMJOXMDJSA-N 450.922 5.612 30 40 JKEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)s1 9805139 JLJWLWMZRGTTGP-UPCLLVRISA-N 472.006 5.261 30 40 JKEB CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 9846427 KSLASORQHHUSJX-LECRTAGSSA-N 468.381 5.893 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2F)N(CCc2ccc(F)cc2)C1=O)Nc1ccccc1 9846484 ZSHSIHREMZJEST-DCBAJMHUSA-N 465.525 5.168 30 40 JKEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c1 9942572 OZCKGXJETOIOGF-OAQYLSRUSA-N 491.588 5.411 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/CCC23CC4CC(C2)CC(CC/N=C/c2ccc([N+](=O)[O-])cc2)(C4)C3)cc1 12492741 FYVFTBMLGFSESP-ZZASANORSA-N 488.588 6.408 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc3ccccc23)cc1 13548594 FHZDDOWRCJEECM-SANMLTNESA-N 464.521 5.412 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 14133369 YKYUGQYCVCXNLQ-UHFFFAOYSA-N 456.999 5.298 30 40 JKEB C/C(CCc1ccccc1)=N\n1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1ccc(C)c(C)c1 15913454 DUNQJGUIADZWKL-BVQQELGTSA-N 491.607 7.524 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)c(C)c1 16805255 GPQAXJBZBCMNHC-MUUNZHRXSA-N 499.607 5.922 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2cc(C)on2)cc1 21722620 WEENMRLMSBRYFE-MHZLTWQESA-N 470.573 5.547 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)Cn3c([C@@H](C)NC(=O)c4ccccc4)nc4ccccc43)c2C#N)C1 32957723 YIKLGGKYGICCCN-QZTJIDSGSA-N 497.624 5.224 30 40 JKEB FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)c1 34690162 QUZITEMRMGGZAV-IVGXNELXSA-N 475.923 6.573 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 34881383 OJADIRSAYJYSPA-NRFANRHFSA-N 489.472 6.499 30 40 JKEB O=C(/C=C\c1ccccc1)C[C@@H](c1ccccc1)[C@@H](CC(=O)/C=C/c1ccccc1)c1ccccc1 90624678 WPCZNBIAAISDAR-FAUPTEANSA-N 470.612 7.899 30 40 JKEB OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95676962 DUCQGUCBWHWEBT-UHFFFAOYSA-N 456.226 6.844 30 40 JKEB Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c(C)c1 101650283 GBTYOGHBXQMUFW-ASLPFPAGSA-N 450.391 5.509 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC 108195028 KFOSFBSPUNSFNT-QJOMJCCJSA-N 478.589 5.718 30 40 JKEB O=C1[C@H]2[C@H]3c4ccc(cc4)[C@@](/C=N/c4ccccc4)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Cl 253572618 QJTDUTCMNPKQDB-GXTQCOKMSA-N 488.974 6.293 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccccc1 408660394 LDJSNZPVAZEAJI-UHFFFAOYSA-N 452.595 6.342 30 40 JKEB O=S(=O)(c1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1)N1CCc2ccccc2C1 408728920 AOHDILDOMDOIAX-TWKHWXDSSA-N 482.605 5.763 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)cc2)c1 408737123 KGRGBNCYECRDKI-VULFUBBASA-N 492.398 6.546 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 408818756 YURSTCOLYNVXIK-WQRHYEAKSA-N 489.347 5.331 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N\c3ccc(OCc4ccccc4)cc3)cc2)cc1 408820021 ZWQAOUYOMPDQGJ-FSGOGVSDSA-N 450.538 6.342 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)NC1=S 408902576 KJDOXQOTMSQXBW-OVCLIPMQSA-N 481.788 5.039 30 40 JKEB C=CCn1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c2ccccc21 408912946 OTPRBFQUNKXVAA-DRSSFZSDSA-N 463.606 7.253 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=N\Nc3ccc(C(F)(F)F)cc3)cc2Cl)cc1 408942343 XKALRJTZTWXQBQ-NVJOKUIPSA-N 453.291 7.346 30 40 JKEB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408961595 NRTTUKICAOCIRF-KZKLBEMASA-N 491.407 5.535 30 40 JKEB COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)c1 409010629 CVCZYASYCQBPFS-STBIYBPSSA-N 476.642 7.044 30 40 JKEB CCOC(=O)c1c(/N=C/c2c(OCC)ccc3ccc(OCC)cc23)sc2c1CCCC2 409062883 CITKRQFNTPUACV-JVWAILMASA-N 451.588 6.505 30 40 JKEB CSc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1 409088784 YDUPGIDDXHSHSX-DSWROXKMSA-N 497.129 8.277 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccc(C)cc1 409093804 AFONXQQBGXVIOJ-IPBVOBEMSA-N 494.311 6.205 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3/C(=O)Nc4ccccc43)c3cc(Br)ccc32)cc1 409207122 SBENQVPLOOYPTE-SSDVNMTOSA-N 454.327 5.816 30 40 JKEB O=C(COc1c(Cl)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl)Nc1ccccc1 409212277 PIXNPCXLQWYEDC-OCSSWDANSA-N 491.374 7.554 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)c(Br)c1O 409217236 OGHRKSZPTMQINJ-BHHPZPGNSA-N 492.233 5.015 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 409235920 DBRIUFGTNFJODB-GZSDGCBISA-N 475.010 6.158 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cc2cc(Br)ccc2o1 409362107 RYAPCWAAWDQJIH-UHFFFAOYSA-N 490.408 5.136 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)SC1=S 409376881 DSTOTUNTYXVBKN-MFOYZWKCSA-N 493.835 5.774 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1F 1531284915 BSUAMPVQTJDQLQ-WJGWSCHNSA-N 485.401 5.684 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccc(Cl)cc2)o1 669575 MWEMBLVTWCCSBT-HHHXNRCGSA-N 474.988 6.627 30 40 JKEB N#Cc1c(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)sc2c1CCC2 1910650 YMNFLQKLYYMOOZ-MDWZMJQESA-N 492.984 5.536 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1 2030125 UAYPIPQKMGSNNT-UHFFFAOYSA-N 496.588 6.140 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12 2376865 UHDYXIGIQMGTHE-UHFFFAOYSA-N 460.578 5.545 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1[N+](=O)[O-])c1cccc2ccccc12 3082737 JFQQSZJYSHCTBS-CVKSISIWSA-N 475.298 6.480 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)c1C 3288410 LOAYMMOVALFZAE-UHFFFAOYSA-N 471.560 5.155 30 40 JKEB C=CCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2sc(CC)cc2c1=O 3355264 DVKIYVQTSWSHSF-UHFFFAOYSA-N 460.580 5.758 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 8383496 RWWILOJBMLJPCW-HFJWLAOPSA-N 482.580 5.481 30 40 JKEB CCOc1ccc(C2=C(/C=N/c3ccc(Cl)cc3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 8386700 SVEDMVZJEFUOIO-FUGGPRTCSA-N 465.980 8.077 30 40 JKEB COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN(CC(C)C)CC(C)C)c3ccccc23)cc1OC 8430706 RTSQRIZVMPEGSS-BVYAJCBJSA-N 492.660 5.530 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8441683 IWDMQIXXZKQUFF-VWLOTQADSA-N 494.572 6.751 30 40 JKEB COc1cccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[C@H](C(C)(C)C)CC3)c1 8451192 NBOLPTPMLCASOK-GOSISDBHSA-N 476.667 6.816 30 40 JKEB Cc1cc(/C=N/NCc2ccccc2Cl)c(C)n1-c1ccc(I)cc1 8811686 CXDPANQQGRLLAU-ZMOGYAJESA-N 463.750 5.476 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)c2C#N)C1 8896426 BWRQXVVTRBQWPT-FQEVSTJZSA-N 473.667 6.565 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 8921864 CWKGLTMQAPCFIT-OLILMLBXSA-N 499.567 6.669 30 40 JKEB O=C1N/C(=N/N=C/c2ccc(-c3ccccc3Cl)o2)S[C@H]1Cc1ccc(Br)cc1 9018959 BPLOKAZGBKEAAC-OGBFJMLUSA-N 488.794 5.527 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 9045601 CHYUFBQLNLSGSN-LJQANCHMSA-N 454.935 5.367 30 40 JKEB CCOc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc2C1=O 9419995 LCWPSVYHSWPIIT-XKZIYDEJSA-N 456.903 5.123 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(Cl)cc4)c3C)C1=O)cn2C 9421992 VEYKQZLNZKJURC-WYMPLXKRSA-N 473.912 5.984 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)cc1 9968634 VBSARBPPMGRIJZ-ADCSMLMYSA-N 468.553 5.497 30 40 JKEB CCCCOc1cccc(/C=N/Nc2nnc(C)c(N/N=C/c3cccc(OCCCC)c3)n2)c1 9970909 PMWYFTMTWJXTCR-UKOHILRMSA-N 475.597 5.430 30 40 JKEB CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc1 12562531 BIEDKFCJADKAJP-SANMLTNESA-N 455.602 6.560 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2cc(C)on2)cc1 13555617 STASJWMWUVUFJW-XMMPIXPASA-N 464.477 5.557 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 14408227 AFGLQIUEHJHDTN-ZRCJFXJKSA-N 482.539 5.078 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c([N+](=O)[O-])c1 14408797 WIQPFEBMAPQHCM-OPEKNORGSA-N 484.299 6.259 30 40 JKEB Cc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(Cl)c3)SC2=S)cc1 16292281 SFRHCKJOWMSUTK-CFRMEGHHSA-N 491.037 6.501 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 16734482 MDOIYZSDGQFVEP-HHHXNRCGSA-N 499.563 5.659 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OCC)cc1 16736884 KGFOINBJCPZACP-AREMUKBSSA-N 496.648 5.857 30 40 JKEB O=C(Nc1sc(N/N=C/c2c(F)cccc2Cl)nc1-c1ccccc1)c1ccc(Cl)cc1 16806354 WFUUJJGAGGRJIB-UVHMKAGCSA-N 485.371 6.954 30 40 JKEB COc1ccc(CN/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1OC 20196042 RWUUVGHSVYDLBH-IPPBACCNSA-N 468.384 6.137 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20230218 CMKQQEKHFFFJHB-VWLOTQADSA-N 464.606 5.094 30 40 JKEB O=C(O)Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 22027677 QIEDPFOXYMLHQS-WTTGCPTKSA-N 453.523 5.535 30 40 JKEB Cc1nc(COc2ccc3ccccc3c2)sc1/C(O)=N/c1nnc([C@@H]2CCCO2)s1 27912536 PEHGKXJGOHWQIQ-KRWDZBQOSA-N 452.561 5.523 30 40 JKEB COc1ccc(-c2csc(N/N=C3/C[C@H](c4ccccc4)Oc4ccc(C)cc43)n2)cc1OC 31937034 BKXPULAVRGOJAE-ZBYZGLKJSA-N 471.582 6.476 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 33930650 YHGSSGIDSMPANO-LVFJRYOWSA-N 489.612 5.716 30 40 JKEB Cc1ccc(N(/C(=N/c2ccccc2)c2ccccc2)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 101547855 GGEVZOGIHLYIPC-CYYJNZCTSA-N 497.467 6.636 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1 102489182 FKVXDJBKHOGNSU-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2ccccc2F)c(Br)c1 102584017 QOEAZLNPOVHGGX-MLPAPPSSSA-N 469.104 5.246 30 40 JKEB Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102877357 VZTIJQBJXBNQKR-SADKCHQCSA-N 471.494 5.139 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(OC)cc3)sc2c1 102925766 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CCOc1ccc2ccccc2c1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409302061 CURBMWLBVHYVGU-UHFFFAOYSA-N 493.950 6.897 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccccc1I)Nc1ccccc1N2 1077689 OWCDHNYCVJYFPN-LFVRLGFBSA-N 498.389 6.332 30 40 JKEB COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(C)c(Br)c4)nc3c2)c1O 2067244 ARNKAIMCSMKGMR-OPEKNORGSA-N 471.738 6.684 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC 2076952 DKVUTBPYWRQMLP-UHFFFAOYSA-N 451.607 5.799 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)c(C)c1 2095446 ABTAVUKOOILJHL-UHFFFAOYSA-N 465.622 7.363 30 40 JKEB N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 2418370 ROBKJFFQEFMGAI-UHFFFAOYSA-N 470.960 5.772 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O 3066648 CKIUZFYCGHSWJH-YSURURNPSA-N 458.257 6.175 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCc2ccccc2)ccc1Cl 3319570 VJZLMWOZPIBKFM-UHFFFAOYSA-N 476.381 5.732 30 40 JKEB COc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)ccc1OS(=O)(=O)c1cc(C)ccc1C 6250826 YEYHADLVVYHTHJ-CVKSISIWSA-N 493.610 5.488 30 40 JKEB CC(C)(C)[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 8426317 OQKCDFWHWJHSTC-QTIQFQFESA-N 482.624 6.928 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccc(C)cc2)cc1 8695611 PXELCBLMZRZSRH-SLGOVJDISA-N 494.591 6.069 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 8821234 SJFBXWZRMLNKNM-RQZCQDPDSA-N 484.191 7.452 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2OCCOc2ccc(C3CCCCC3)cc2)cc1 8874758 LQSLCWCVSFHDTN-VFCFBJKWSA-N 459.546 6.546 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)sc1C 9067777 BTHPJDZXUHEQAO-SFHVURJKSA-N 469.360 5.305 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 9186459 FEQQZVDPDKHNKP-HXUWFJFHSA-N 478.551 5.158 30 40 JKEB Cc1cc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n2c(nc3ccccc32)c1C#N 9961463 HIGBAQYNVYDGBL-QFIPXVFZSA-N 498.608 5.285 30 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475.976 5.866 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1O 101491105 JTBGSPUEJBIUGL-IKMQVZDESA-N 475.526 5.422 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(F)c3)sc2c1 102860971 PEOJCBJDDWQPDV-LFVOPCPISA-N 450.516 5.432 30 40 JKEB CCCCCCCCCOC[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 103008729 HHHLULUHBGEEKM-RXFVIIJJSA-N 466.659 5.999 30 40 JKEB C/C(=N/CC/N=C(\C)c1cc(C)cc(Br)c1O)c1cc(C)cc(Br)c1O 104234020 WGACGHZVZGCPHS-NQGGHMMCSA-N 482.216 5.558 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cccc(C)c1C 138579824 SKAKGMMSLIJVDZ-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1cccc(F)c1 408532717 OQVQIOSGXDMOHB-UCQKPKSFSA-N 496.991 6.657 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc2ccccc2c1 408589698 FOXBSWPJPQMFGK-OKCVXOCRSA-N 456.929 6.503 30 40 JKEB C=CCn1c(C)c(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)c2ccccc21 408635003 WKBAGVUQJPUHQK-MOSHPQCFSA-N 450.951 5.792 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408820722 YHJWNHIVJJTMPU-BKUYFWCQSA-N 465.918 5.719 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1OC 408840146 BLMUGKBHGIBXJJ-GJXPUBSKSA-N 498.648 7.302 30 40 JKEB Cc1ccc2ccccc2c1Cn1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c2ccccc21 408893736 CTQZPNFLLNLHDH-UHFFFAOYSA-N 486.615 6.852 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC 408897930 OSYGYLWFVVRWKW-UHFFFAOYSA-N 461.352 5.375 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1ccc(F)cc1 408906994 FULVKXAEAXRGLM-BQDPPGCGSA-N 490.600 6.816 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OC 408914321 UMMJCQAIPDWHSR-UINIZAEWSA-N 450.604 6.339 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OCC 408924130 QINIVTBUBGGKNC-UHFFFAOYSA-N 455.982 5.737 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408953918 QPYAESRCXYGGNF-MFKUBSTISA-N 488.012 6.633 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OC)c1OCc1ccc(C)cc1 409017295 FQLZEZJQETYFTF-FSTGKYBXSA-N 495.597 5.299 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C1=O 409045104 HRCRWXJBCZZZAQ-VXLYETTFSA-N 492.778 5.360 30 40 JKEB CCCOc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409084864 NFBLQKQKYCQAHS-SOTNGODCSA-N 478.658 6.962 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409086788 HBJADYXTLUBDTG-LUOAPIJWSA-N 484.261 6.945 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N/c1ccc(Cl)cc1 409089592 NEBMJFMLWUPJQV-DMDNQVQLSA-N 474.966 5.216 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)ccc1OC(F)F 409151521 BXYLAUMSCDZYEC-CCVNUDIWSA-N 470.541 6.548 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)O)c2C)SC1=Nc1ccccc1 409209206 GVFYSMSTFKAQMZ-HRCCQFLKSA-N 489.597 5.433 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 409226112 OWCDHEKWTFUWGE-GOFMFUEOSA-N 478.379 5.446 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2C)o1 409301043 CFJXMHNXGVIQAW-UHFFFAOYSA-N 484.781 6.216 30 40 JKEB N#CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409308168 WMDCJWXEOURPNO-UHFFFAOYSA-N 455.345 5.536 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)CC)c2ccccc12 409314772 SKMDQBJREMJMQS-MRXNPFEDSA-N 465.395 5.919 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(F)c(N3CCCC3)cc2C)SC1=Nc1ccccc1 409371872 AYXMALFOAZIAHN-XFFGVCMQSA-N 453.583 5.375 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409402205 DOIXIGSAVVVCKO-UHFFFAOYSA-N 489.623 6.199 30 40 JKEB CCOC(=O)[C@@H](C)n1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531385185 QOCBDRWCGQVFDZ-HRJIBFCWSA-N 464.525 5.025 30 40 JKEB CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)N=C1O 2295257 PRDOODGWHBSCFC-KGENOOAVSA-N 498.608 5.339 30 40 JKEB COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1COc1ccccc1C1CCCCC1 8399117 ZWWOZNMNKLKFOZ-XDJHFCHBSA-N 492.615 8.077 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(Br)cc1)c1ccco1 8816840 IPXUSQQGBGNBNZ-SFHVURJKSA-N 499.317 5.574 30 40 JKEB COc1ccc(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(Nc3ccccc3)n2)cc1 8872853 ZJUOTZVPQZBADH-MFKUBSTISA-N 490.365 5.576 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C1=O)cn2C 8993242 VHWTXYQSKDAFOQ-BHGWPJFGSA-N 459.885 5.676 30 40 JKEB C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9042944 GPJNWNGDNXJAKG-UKILVPOCSA-N 495.804 6.910 30 40 JKEB Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 9264349 RZTPSOCQCWGVID-WTYVLRPYSA-N 464.521 6.395 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1 9296695 YYRMRFWDOWRNQK-HYARGMPZSA-N 450.947 5.819 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@]13CCCC[C@@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23 9360479 ORCOQVONIHTFKF-BZWWJJBHSA-N 467.616 7.694 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)cc1 9380690 MZRVEWIODZGGBJ-NRFANRHFSA-N 471.406 5.636 30 40 JKEB CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1 9805248 CTIFPUJIPYLEFK-ONOMSOESSA-N 454.570 6.464 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 12349247 AXPLSTWCYNFTLE-IQGLISFBSA-N 472.013 6.854 30 40 JKEB Cc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)c(C)c1 12564578 LKQQPVAGGRSHSK-YDZHTSKRSA-N 458.927 5.112 30 40 JKEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc4ccccc4c3)C(=O)N2Cc2ccccc2)cc1 12621770 IESWNXKWRFKWLD-NFMXCSJRSA-N 495.604 6.009 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccccc3[N+](=O)[O-])n2)cc1OC 13305370 BNCMWMORRKTEQA-WGOQTCKBSA-N 455.474 5.182 30 40 JKEB COc1ccc(Cl)cc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 16577976 ZUDNTPKUZUMTOP-GDLZYMKVSA-N 483.995 8.071 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18197545 IZHBUXWYLSGGAG-IZHWHUGBSA-N 496.426 6.486 30 40 JKEB CCOc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18200072 RIMJXYVXUWJJSO-UUOWRZLLSA-N 467.525 5.116 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1 22562302 RDTZJOXMOPXLRY-LBPRGKRZSA-N 455.992 5.785 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3F)c2c1 35165124 RVHJOEGFZUXXBZ-RUZDIDTESA-N 488.490 5.276 30 40 JKEB C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1 41083320 AWMPVEARHKKSEY-ZLLSNJOHSA-N 474.586 5.148 30 40 JKEB COC(=O)c1ccccc1/N=C/c1c(OC(=O)c2sc3ccccc3c2Cl)ccc2ccccc12 58871785 GSMZCFPQLWYDDC-OKCVXOCRSA-N 499.975 7.464 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)S1 59248333 FVBKXZLKGMEMFR-UNOMPAQXSA-N 472.795 6.093 30 40 JKEB CCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)c1 59322895 SXVOGBRVXOJGTN-OAQYLSRUSA-N 466.368 6.558 30 40 JKEB COc1cc(/C=C2/CCC/C(=C/c3ccc(OC(F)F)c(OC)c3)C2=O)ccc1OC(F)F 83314191 LVXPXCJCCHDZMM-APGQMXJTSA-N 466.427 6.127 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1 97951611 LKKAMTWXKOLMHA-MHZLTWQESA-N 471.682 7.461 30 40 JKEB C=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(OCC)ccc21 100875016 FVBGLQKDKIHZGT-HYOGKJQXSA-N 465.578 6.244 30 40 JKEB CCCCCCCCCCCCCCCC[C@@H](CC(=O)NC1=NN(c2ccccc2)C(=O)C1)C(=O)O 102054163 OHZRUCGXRYGOQN-DEOSSOPVSA-N 499.696 6.815 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 102689871 TYOVMIHDFASCEZ-IUKMQXEJSA-N 468.509 5.551 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102877203 IKQCOYSTRPMRQZ-WOOAAIBNSA-N 489.380 5.702 30 40 JKEB CCCCCCCC/C=C\CCCCCCCC(=O)Oc1c(Cl)cc(Cl)cc1[N+](=O)[O-] 104356555 ZZXUWAAWANDBSI-KTKRTIGZSA-N 472.453 8.845 30 40 JKEB C#CCOc1cccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1 108423253 IKGOLCUCLVHULK-UHFFFAOYSA-N 490.563 5.278 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 226336646 XZWHJKVUVWEEBL-FNORWQNLSA-N 472.162 6.086 30 40 JKEB C=C(C)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CO[C@H]1c1c(C)[nH]c2ccc([N+](=O)[O-])cc12 257201970 AJWPUUFRXRRVLA-NZQKXSOJSA-N 469.582 6.056 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260565048 GNGCLTLMYWIZBO-VIUYYBORSA-N 475.702 7.510 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1 408669979 WRRJMJRQSGVHFH-UHFFFAOYSA-N 497.592 6.250 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)cc1 408740872 IUKNIIJOHBCTBV-TURZUDJPSA-N 493.632 7.051 30 40 JKEB C#CCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OCC 408765820 QNSQPGMWGQXEIP-BKUYFWCQSA-N 485.403 5.314 30 40 JKEB COC(=O)Cn1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c2ccccc21 408768588 YQCFYIOBOBKJEX-LSCVHKIXSA-N 460.342 5.013 30 40 JKEB Cc1cc(/C=N/c2ccc(C(=O)O)c(Cl)c2)c(C)n1-c1ccc(I)cc1 408782223 FURWCALDWZEMPF-FOKLQQMPSA-N 478.717 5.801 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1c(Cl)cccc1Cl 408888576 XJTLABKTYVZCEI-VULFUBBASA-N 493.412 5.592 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C(=O)N2C)cccc1C(=O)O 408943882 ZKCLAYCTGAAIDQ-PARASRRRSA-N 496.928 5.539 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 409014497 PTYCFPZUXKXTOX-AFNNNTNCSA-N 463.002 7.326 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409036381 VWGKOBCWBHVSPA-UHFFFAOYSA-N 466.578 5.317 30 40 JKEB Cc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)c2ccccc2n1Cc1ccc(F)cc1 409057398 PIHOSRJNIPBSEL-GSYGROADSA-N 499.567 6.069 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CCC)C2=O)cc1OC 409076367 ASAYOMCRDJFEPY-URWIEHKQSA-N 477.413 6.581 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc([N+](=O)[O-])cc1 409081099 JQJZIEXEJQCBGW-RGKQAONTSA-N 460.603 6.837 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1 409089276 ZRAJDJZJPGGFKS-LSHDLFTRSA-N 477.216 6.261 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O 409102530 AYBHXAJLDDLHBA-XDHOZWIPSA-N 490.940 5.118 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Cl 409107832 REZYHJDCFNXRNB-WSVATBPTSA-N 489.280 6.956 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N/c1ccc(Nc2ccccc2)cc1 409108570 VGLCETNNFDRGRV-WSDLNYQXSA-N 493.142 6.254 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409202261 QVWHAVRRPQGUJN-LGJNPRDNSA-N 468.347 6.102 30 40 JKEB O=S(=O)(Oc1ccc(Cl)cc1/C=N/c1ccc(Oc2ccccc2)cc1)c1ccccc1 409213821 UURYCBDLANGBOQ-OVVQPSECSA-N 463.942 6.651 30 40 JKEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)CC 409288841 JMVHNZSICNYHAS-OAHLLOKOSA-N 484.394 5.264 30 40 JKEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCC(C)(C)C 409307254 SBRWFIIRSQTTSE-UHFFFAOYSA-N 486.410 5.427 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C/c2cc(C)n(-c3ccccc3)c2C)C1=O 409337831 XEKBMKYLHDGEBH-HZHRSRAPSA-N 491.385 5.734 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409351570 WXTNNSIVPJVMKL-KRWDZBQOSA-N 498.052 5.463 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1Sc1ccccc1 1531245039 KLMKEMLVFGXLGT-DCMOEJRUSA-N 492.442 6.706 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 844142 CMDPTNMZFPWNDY-GAJHUEQPSA-N 456.369 5.918 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 1414771 LVJUGPAKAAXMAS-DEOSSOPVSA-N 474.919 5.781 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc(Oc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 2066605 XPFXAVZTOAXBIC-XUIWWLCJSA-N 466.453 6.797 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2255485 WRDKFKCCCWNSID-ATZGPIRCSA-N 494.574 5.416 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3O)nc2c1 3032416 HAFBOQCPWDNQRU-BHGWPJFGSA-N 482.290 5.890 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1 3284012 LIKASHHVTBJRTD-UHFFFAOYSA-N 454.454 5.106 30 40 JKEB N#Cc1ccc2nc(-c3ccc(-c4ccc(-c5nc6ccc(C#N)cc6s5)s4)cc3)sc2c1 3851636 WDSLFCVQUIKBDH-UHFFFAOYSA-N 476.611 7.712 30 40 JKEB biogenic O=C(O)c1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 4470974 GZYUGJCRUVPNRJ-ZQUZUHTASA-N 467.550 5.713 30 40 JKEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 8426769 DYNLJNXRCHMSJK-WTCKEEEWSA-N 499.942 5.738 30 40 JKEB Fc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2c(F)cccc2Cl)cc1 8782028 HKOIZFBHWVZPPJ-SYTREDFTSA-N 466.742 7.650 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)no1 8996629 XHCPLIAVKNPHKP-GOSISDBHSA-N 473.710 5.182 30 40 JKEB Cc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)n2)s1 9576395 IOAIXGRFFAQSJD-UHFFFAOYSA-N 490.635 6.035 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)sc2c1CCCCC2 13112190 NPQSOKFJWPMREV-UHFFFAOYSA-N 455.634 5.274 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1-c1ccccc1 13306129 YAOZTVYIJMPCOS-SCMILFJUSA-N 473.623 6.356 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccco3)cc2)c1 13552971 JAWVUFSBWPGMDM-RUZDIDTESA-N 469.493 5.539 30 40 JKEB C/C(=N\Nc1nc(-c2ccccc2Cl)nc2ccccc12)c1ccc(Br)cc1 13757019 APHXXBBWOPXCLZ-MZJWZYIUSA-N 451.755 6.549 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(I)c3)c2C#N)C1 14273272 KSGVPZSFPRUXFM-ZDUSSCGKSA-N 464.372 5.628 30 40 JKEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OCC(C)C)cc1)O2 16806125 CPKWIVDZFXVFKK-YUMHPJSZSA-N 494.547 5.977 30 40 JKEB O=C1/C(=C/Nc2ccccc2Br)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575836 BALYQRVUCSXKGJ-WQRHYEAKSA-N 493.379 5.136 30 40 JKEB Cc1c(NC(=O)c2oc3ccc(F)cc3c2-c2cc(C#N)c(=O)n(C(C)C)c2)cccc1[N+](=O)[O-] 32913483 WXWNQCKSZUEYJQ-UHFFFAOYSA-N 474.448 5.322 30 40 JKEB CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21 35369329 YURSCSDTKJFHBX-DAMQTCOWSA-N 497.982 5.545 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1 59224362 QJRKSVNULNSKHN-MSXFZWOLSA-N 492.431 7.196 30 40 JKEB COc1ccc(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1OC 59463797 QSNWJAHGTCJTLK-JFLMPSFJSA-N 473.554 6.770 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1)NC[C@@H]1CCCO1 59474851 OBGKULMBFFTENO-ZFVWIKOCSA-N 463.987 5.227 30 40 JKEB Cc1noc(C)c1CCCNc1c(S(=O)(=O)c2ccc(F)c(Cl)c2)cnc2ccc(C#N)cc12 71775319 ZHNSPAATXRYJGR-UHFFFAOYSA-N 498.967 5.381 30 40 JKEB N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 96346564 MAKRYRMXVIVMDF-IZZNHLLZSA-N 460.581 5.729 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)N=C2S1 97964955 IABZRWGLLHJMIM-KYTOZCRMSA-N 482.053 6.727 30 40 JKEB Cc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 100038018 RUDBLANWCFWVDJ-HNHAQJNPSA-N 468.556 5.948 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc([N+](=O)[O-])cc1 100355452 XQLHPVHMXQIBRU-NFFVHWSESA-N 476.731 7.654 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)c2ccc(Br)cc2)S/C1=N/c1ccc(Cl)cc1 100912641 PXPFDGBCNFGCGE-HLNJFSBGSA-N 463.784 5.493 30 40 JKEB CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 104126050 DJGAHJPPCPWUMN-HOGKFDNTSA-N 476.872 5.077 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OCc1ccccc1 106697943 RXLQLYRVPJVSOG-XYGWBWBKSA-N 489.568 6.378 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 108980472 NWVSRGQZDZGBPP-NDENLUEZSA-N 495.601 5.763 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C 118914707 VMWUKKYHGOSZRT-PCVOWKENSA-N 450.795 9.694 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)S/C1=N\c1ccccc1 208199472 ZJCCOXNFZJYKBE-ACQFYHRASA-N 463.647 6.049 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)S/C1=N/c1ccccc1 223522617 YTUKTQNZPTZXDS-NOPZMTQPSA-N 452.023 6.596 30 40 JKEB O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 226756615 WRFJVHHJKLZOAY-QLTSDVKISA-N 482.481 5.092 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)sc2c1C1CCN2CC1 408603498 RJBCUOZGNUHRLN-XODNFHPESA-N 451.954 6.439 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccccc1CC 408658817 IYPFXYYPQMTXGA-UHFFFAOYSA-N 480.649 6.904 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1cccc(C)c1 408739351 VTZUVRNBZOODDD-CFRMEGHHSA-N 479.001 6.436 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408820156 VQTZXTRYDGYZRM-HMAPJEAMSA-N 499.419 6.863 30 40 JKEB C#CCOc1c(Br)cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC 408827878 VFNDKYSDMNJHPO-SANMLTNESA-N 488.381 6.296 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1O 408859133 WSBJJEVHERUBAL-YBDBCBFUSA-N 471.022 6.627 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC#N 408863520 PAURDSSTOOQTDP-ABWHLLFBSA-N 461.587 5.780 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)S/C1=N\c1ccccc1 408910598 XHIVHOUKOLTPCZ-GEZLPURSSA-N 472.610 6.597 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccc(C)cc1 408915170 XCPXGMPWGXBATK-HUOZHCEOSA-N 461.543 6.486 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408934449 ATRWXNFRGYYIQZ-BDQZRYFTSA-N 458.605 8.124 30 40 JKEB C1=C[C@@H]2c3ccccc3N[C@H](c3ccc(/N=C/c4ccc(OCc5ccccc5)cc4)cc3)[C@H]2C1 408934571 BJBNFPBNFIHORN-VGRDVIOBSA-N 456.589 7.843 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 408935713 DMQWEVZUPOSPGS-LCNRBEHESA-N 458.605 8.206 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408946757 ZGBMYBCRGMEUSG-FMLIKCQESA-N 452.985 7.238 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)c1C 408967407 QLIXZWUTSTWQEA-NARSBJQYSA-N 458.631 5.956 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409009417 FMWBAQSBKNYCEY-BDFKGGEMSA-N 486.033 6.881 30 40 JKEB CN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1 409052293 CNLUBDSNYOQLAX-MSBDOUPJSA-N 483.889 5.440 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409077854 GFEPUOUFKZKZFV-JOBSNELWSA-N 457.437 6.849 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)c(Sc4ccccc4)o3)c2C#N)C1 409083587 LCNBKBVFWWEPJP-FYDYWCEBSA-N 499.499 8.028 30 40 JKEB CCc1ccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)cc1 409094104 BZFORZGAUYPOJC-UHFFFAOYSA-N 498.619 6.868 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)C1=O 409132739 KRLYXVPMTSLKEC-JMIUGGIZSA-N 469.335 5.261 30 40 JKEB Cc1c(Cl)cccc1-n1c(C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1C 409174392 RVJGYEBBGLYISH-FSJBWODESA-N 461.974 6.164 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1 409199779 DJXCNPJTPNDANP-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccccc1F 409208664 DNSHKWGTFFNUGY-NMQPEJGJSA-N 490.644 7.638 30 40 JKEB C#CCOc1cccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)c1 409279408 IQBXDUDKJUKYNN-UHFFFAOYSA-N 479.580 5.788 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)c(OC)c2)cc1C(C)C 409287160 YXVGGAXIBWGUFY-UHFFFAOYSA-N 485.584 5.793 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409299938 WDNKPGIQJDCXBO-UHFFFAOYSA-N 499.527 5.431 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2CC)c1C 409325256 XHTCSJFBLSWRCI-UHFFFAOYSA-N 491.433 5.964 30 40 JKEB COc1cc(/C=C2\Cc3ccccc3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409371370 IDVUVCAQZSZCKU-CAOOACKPSA-N 459.756 7.057 30 40 JKEB CC(C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409402487 FKRKRQKLFGBGCF-UHFFFAOYSA-N 462.893 5.295 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccccc1C#N 409405789 VKSNTAFBILIDOC-UHFFFAOYSA-N 486.531 5.405 30 40 JKEB N#Cc1ccc(Nc2cccc([C@H]3CCCN3Cc3c[nH]nc3-c3ccc(Cl)cc3)n2)cn1 585295113 MCSYSLUFKRNGKB-HSZRJFAPSA-N 455.953 5.472 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc2ccccc2c1 1531283288 URONMZCATPMNSP-OJPXDDBDSA-N 499.412 6.499 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=N/c1cnn(C)c1C(=O)Nc1cccc(C(F)(F)F)c1 850514 OTEVMTIUIWDGPH-JQAMDZJQSA-N 471.266 5.757 30 40 JKEB CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cc([N+](=O)[O-])ccc1O[C@H]2c1ccc([N+](=O)[O-])cc1 2057065 DYTPCUSJJXZPEU-DEOSSOPVSA-N 491.544 6.315 30 40 JKEB CC(C)Oc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)cc1 2108477 ONKCVFHJEHPGGQ-GOSISDBHSA-N 481.621 6.999 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OC)cc1 2363446 HAUADFOBXSRASD-UHFFFAOYSA-N 469.545 5.041 30 40 JKEB CC(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 2382554 MDCARFRXQKPLFQ-LQKURTRISA-N 469.570 5.005 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2C#N)cc1 6157116 RLAXPNSSRMPTKB-UHFFFAOYSA-N 496.548 5.935 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3ccccc3C)c2C#N)cc1 6246560 YJBKCUHTVDDMJX-OAQYLSRUSA-N 463.606 7.023 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)c1 8740586 VOWDUASOWLPYOQ-QFIPXVFZSA-N 456.523 5.396 30 40 JKEB Cc1ccc(/N=C(\Nc2ccc(C)cc2)[C@H](C)CN(C(=O)c2ccccc2)c2ccc(C)cc2)cc1 8809644 OIIXKAWGHOFEQA-AREMUKBSSA-N 475.636 7.737 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 8816811 IRENLNCWNBVNGB-JOCHJYFZSA-N 474.538 5.606 30 40 JKEB CCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2cccc3ccccc23)C1=O 8970292 XBHHYMRFRYYHFR-LNQFRNKWSA-N 461.587 5.491 30 40 JKEB Cc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2C1=O 9419883 ADVAENXRVKIHPL-MTJSOVHGSA-N 471.328 5.141 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)c1ccccc1 9420564 BHXBGAGMOOBBAM-FBHDLOMBSA-N 479.282 5.151 30 40 JKEB CC1=C/C(=N\N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)S2)CC(C)(C)C1 9850358 RTZWHJATLOAMKE-UVHCEKQDSA-N 486.947 5.397 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccccc1 10381880 DFYWCQDGZHARCY-UHFFFAOYSA-N 452.583 5.687 30 40 JKEB COc1cc2c(c(OC)c1)[C@@H](c1sccc1C)C1=C(C[C@@H](c3ccc(OC)c(OC)c3)CC1=O)N2 12349837 RODIXRZKWDMMOT-CRYYWNKWSA-N 491.609 6.049 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1 12413231 OTFMEJCAOVUIIV-UDWIEESQSA-N 452.919 5.752 30 40 JKEB CC1(C)[C@@H](OCO)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2C3=C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 12658506 YUPJVLIAKAOESJ-YRVZTPSRSA-N 498.704 6.307 30 40 JKEB biogenic C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1 12693304 VOBNLDJJBKHACR-XMMPIXPASA-N 481.017 5.529 30 40 JKEB N#Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccccc2)CC3)c1 13141943 YOWNIHRMUAAXEH-RCCKNPSSSA-N 459.505 5.389 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2C)SC1=S 13815073 ADPPLMNWPKKAEV-IWIPYMOSSA-N 489.666 6.270 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(OC)cc1 14134231 HAYQWAXLSMDGAC-UHFFFAOYSA-N 466.607 5.214 30 40 JKEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C\c3cccc4ccccc34)n2)cc1 15162564 QFSXPPLUVUFRMH-NTFVMDSBSA-N 465.517 5.428 30 40 JKEB Brc1ccc(/C=C/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 16386264 FWSQFKKPUJSYKP-JRUCXRJDSA-N 482.175 7.436 30 40 JKEB Cc1cc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)n1-c1ccccc1Cl 21487148 WXSPTUBUWPRVMN-WEMUVCOSSA-N 483.059 6.489 30 40 JKEB Cc1ccccc1OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 27988909 UBBMZRNBMJFAMR-XMMPIXPASA-N 496.390 6.349 30 40 JKEB COCCCn1cc(-c2c(C(=O)Nc3ccc(Cl)cc3C)oc3ccccc23)cc(C#N)c1=O 32913474 GCGSZUGNOOAWJX-UHFFFAOYSA-N 475.932 5.384 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 33909186 FONAZUXSFDASIT-QIFMOKMOSA-N 495.560 7.280 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1 35164479 NSKUWICFGQYUPE-MHZLTWQESA-N 492.660 5.874 30 40 JKEB Fc1ccc(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1 59483357 TVHMCUPMVCYBEU-RDRPBHBLSA-N 454.595 8.068 30 40 JKEB C#CCOc1cccc(NC(=O)N(CC)Cc2ccc(OCc3cccs3)c(OC)c2)c1 72273313 YCYIASCMXSQSQX-UHFFFAOYSA-N 450.560 5.402 30 40 JKEB CCCCCOc1ccc(/C=N\c2ccc(/N=C\c3ccc(OCCCCC)cc3)c(Cl)c2)cc1 96593003 YQLPULFVUJRTHY-DHZXOOEVSA-N 491.075 8.979 30 40 JKEB FC(F)(F)c1cccc(-c2nnc3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n23)c1 100917328 AMCUKAZNUCGGLS-UHFFFAOYSA-N 450.264 6.001 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 100935523 FYBWGBSSUACVGO-WIRZLFDESA-N 464.352 5.137 30 40 JKEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccc(Cl)s1 100973328 AYGRQOSNSXWTMU-KNTRCKAVSA-N 475.842 5.170 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102694839 XRYRIBAOFPDCPS-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@@]13CCCC[C@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23 105314983 ORCOQVONIHTFKF-YABSEBKOSA-N 467.616 7.694 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccccc1F 408596073 PEMHMVAVDOUHDV-UHFFFAOYSA-N 475.387 5.380 30 40 JKEB CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=C2\Sc3ccccc3C2=O)c1Cl 408813349 QSCPEWPKLSCVNB-BOPFTXTBSA-N 460.338 6.836 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 408866884 JWFOGZIXCPRCRQ-XKZIYDEJSA-N 479.945 6.027 30 40 JKEB COc1cccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c1OCC(C)C 408914056 SGIXDQHXCKJBPH-ACQOKJFWSA-N 486.637 7.155 30 40 JKEB COCCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)S/C1=N\c1ccc(OC)cc1 408934534 LUVSCZLUABRWIG-DADJGAKYSA-N 489.641 5.970 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4c(C)cccc4CC)c3C)C(=O)N2CC)cc1 408960580 MWZRVHDJPJJQGV-YHEUAIPESA-N 487.669 6.988 30 40 JKEB C=CCn1c(C)c(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)c2ccccc21 409006709 KTSCDKVJNRMYGS-KQWNVCNZSA-N 486.593 5.306 30 40 JKEB CN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC1=Nc1ccc(F)cc1 409017111 JZVGFZADTBZMRN-YIFJCWOOSA-N 461.008 6.926 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(OCc2ccccc2Cl)cc1 409053038 WNHIPMWWHQYWRM-LQKURTRISA-N 468.409 7.532 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1cccc(C)c1 409069752 WFJWIBLOQCSBEA-DHRITJCHSA-N 485.338 5.484 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)SC2=Nc2ccccc2)cc1 409071667 PLJOHOFVFZMXOS-CIYPEPIYSA-N 487.600 6.239 30 40 JKEB O=[N+]([O-])c1cc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)ccc1Cl 409104170 GCXFDSOUYZCFLJ-AQHIEDMUSA-N 454.748 5.881 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Br)cc1 409208104 AWRDAONMDVKBOS-RDRPBHBLSA-N 488.381 7.580 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1ccc(F)cc1 409214500 XOWPSYZMQDSEJB-DHRITJCHSA-N 475.301 6.077 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl 409290231 RNJPDHOJSQFUGO-UHFFFAOYSA-N 469.166 5.309 30 40 JKEB CC(C)(C)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409328016 YDYRAXTYFPHDRI-UHFFFAOYSA-N 496.449 6.514 30 40 JKEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 409407180 SOEUEANXDWHOBK-PCNTZYQVSA-N 485.367 5.112 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531254922 NPOIZZCYXWGASV-XHCMJAMOSA-N 474.786 5.773 30 40 JKEB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N 916108 XVLSEXCYDRUYEM-UHFFFAOYSA-N 476.027 5.120 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nnc1-c1ccccc1 949830 UADRBMSIOYNFCV-UHFFFAOYSA-N 482.034 5.563 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1 1060244 FWOUGKQFENGVEQ-FQEVSTJZSA-N 487.419 5.163 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccccc4F)o3)C(=O)N2c2ccc(C)c(C)c2)cc1C 2137911 GAENXWYSIVNNKC-BKJYUTSDSA-N 496.607 8.128 30 40 JKEB CCCCCCCCn1c(N)c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc21 2247064 RHOGJTJPSQNBLO-UHFFFAOYSA-N 464.013 6.111 30 40 JKEB COc1cccc(CCN2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3O)C3=C2CC(C)(C)CC3=O)c1 2294760 NJIKLYKCHFGKJS-UHFFFAOYSA-N 499.651 6.329 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c(OC)c1 2420683 AVAOZVNTDSXTQF-AQHIEDMUSA-N 457.309 6.206 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 3066633 SETHKQSRJKACEQ-YCPBAFNGSA-N 452.124 7.565 30 40 JKEB Clc1cccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Br)cc5)nc4c3)o2)c1 3068540 SUGYDQXCRLSIMP-MZJWZYIUSA-N 477.745 7.921 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)nnc1-c1ccoc1C 3415502 CCPYTBUGZAPKFR-UHFFFAOYSA-N 476.558 5.144 30 40 JKEB CCCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 4215166 MQWDTXAOPTYTLC-UHFFFAOYSA-N 480.652 6.263 30 40 JKEB in-man CC(C)(Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1c(Cl)cccc1Cl 5811758 KAGCQRGLNSLRDP-OVCLIPMQSA-N 488.798 7.339 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 6246233 JZGOPACOBSCKLW-LJQANCHMSA-N 494.576 6.623 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@@H]21 8427351 WTCBYSIMAGWCCW-NLDZOOGBSA-N 469.519 6.263 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8860012 VSAJHOTTWCZYEI-XMMPIXPASA-N 492.959 5.311 30 40 JKEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cc1OC 9349317 TYCCYOPETICPFF-DEOSSOPVSA-N 489.568 5.544 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4c(Cl)cccc4Cl)c3C)C1=O)cn2C 9421879 HUZZVDCDICRUNN-OPEKNORGSA-N 494.374 6.997 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9763884 LEDWWOKLVRIRSV-INIZCTEOSA-N 465.745 5.886 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1C 9993946 OGLDXTNZKWSHRY-SANMLTNESA-N 470.569 6.085 30 40 JKEB COc1cc(/C=C(/C(=O)c2cccc(Cl)c2)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1 12564314 GPRODMNPGICVKE-JLPGSUDCSA-N 494.978 7.227 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@@H](C(=O)O)c3ccccc3)n2)cc1OC 12952736 OJDHSENKCJMDKB-HXUWFJFHSA-N 474.460 5.574 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3c(O)ccc4ccccc34)n2)cc1OC 13305373 ZAEMQCWOBJAQED-UXHLAJHPSA-N 476.536 6.133 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2c(c1)C(=O)c1ccccc1C2=O 13475665 SBWXFWVFMHNCEJ-GZCDXWOBSA-N 497.601 5.456 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3cccc(Br)c3)C3=C(CC(C)(C)CC3=O)N1CC2 13591212 IUZGADOAFUEBRB-HXUWFJFHSA-N 494.429 6.106 30 40 JKEB C=CCn1c(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)nnc1-c1ccccc1 13766100 ZQPPBAVPYOEUMR-UHFFFAOYSA-N 470.985 6.444 30 40 JKEB Cc1cc(C)c(OCC(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)c(C)c1 13941897 SGXKMGIXNCMFPM-GOSISDBHSA-N 486.428 5.147 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(C)nn2-c1ccc(Cl)c(Cl)c1 14361072 CHGGWYRETAGSQJ-QHCPKHFHSA-N 482.411 6.697 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)c([N+](=O)[O-])c1 14408859 KPFHVVRFILJMCO-WSDLNYQXSA-N 471.267 5.291 30 40 JKEB CC[C@H](C(=O)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1)c1ccccc1 14730346 POAXULJIJRGNEP-QFIPXVFZSA-N 489.023 5.549 30 40 JKEB N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 16768521 GDOUMUUJLSAHAI-BUHFOSPRSA-N 452.583 5.690 30 40 JKEB N#Cc1c(/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)sc2c1CCN(Cc1ccccc1)C2 23411625 WLXKBZKVJMXPLB-GATIEOLUSA-N 497.374 5.305 30 40 JKEB C=CCSc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1 59483322 SLCWMQFTOZOENR-ZVHZXABRSA-N 464.597 6.779 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc2s1)C(=O)Nc1nccs1 59488177 ORLWZEALEZMSDM-WMJRALALSA-N 485.572 5.237 30 40 JKEB CCOP(=O)(OCC)[C@@](CC#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F 91252845 MAPMOJHPKGKPBQ-JOCHJYFZSA-N 483.423 5.879 30 40 JKEB C#CC1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)C2([C@@H]3c2ccccc2)[C@H]1[C@@H]4c1ccccc1 100282378 APLDYJHJWKOWPY-BQLCBRNLSA-N 494.638 6.151 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(OC)cc4)nc3c2)c1O 100503100 VCWXHDMQUXBKSQ-DHRITJCHSA-N 467.319 6.121 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1cccs1 102525885 RRCQHJXYQLCRFR-GHNGSUTGSA-N 454.479 5.262 30 40 JKEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102542949 GYAOGXFEXIRJNW-AYWGPLOBSA-N 480.948 5.832 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 102948793 XJTYGPNOMZLVHZ-OAQYLSRUSA-N 452.385 6.688 30 40 JKEB CC1(C)CCC(=O)/C(=C\Nc2cccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)c2)C1=O 104800105 JXBCCBDZLHIZOX-PTGBLXJZSA-N 481.552 5.445 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC 106897417 PYSAHORURMIPDL-JPVKTXQWSA-N 451.610 5.109 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223570512 MQYGAMFNZBGHFL-QLGAGMGSSA-N 477.674 6.358 30 40 JKEB C=CCn1c(CCCC)nnc1SCC(=O)Nc1nc(-c2ccc(C)c(C)c2)c(C)s1 408561146 XWRSLNQJSZMCFE-UHFFFAOYSA-N 455.653 5.586 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)ccc1O 408719008 FIJQONRNQKFOMJ-XKJRVUDJSA-N 482.448 5.407 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 408753953 RYISMNCLGUFVFJ-RQZCQDPDSA-N 494.743 6.707 30 40 JKEB Cc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1cccc(Cl)c1 408761035 GTARGOVBEJWPIE-JVWAILMASA-N 461.974 7.558 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(Cl)ccc2OC)NC1=O 408879064 AMIXGQAGGKDYCH-ZDLGFXPLSA-N 477.767 5.015 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)C(=O)N2C)cc1 408910833 LQLYVWGHZJVOCZ-KKUKGBFASA-N 451.595 6.540 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccccc1 408911273 MQKKVSRKKJOSIJ-JIYOKMGMSA-N 495.560 7.220 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(CCc2ccccc2)C1=O 408914044 SEMRYNUQJAWNCE-JTXWBVMGSA-N 492.644 7.394 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408931790 QHSSTVGYCRFGEW-OGLMXYFKSA-N 495.963 5.813 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(Br)c(Cl)c3)c2C)c1 408966332 LPHOULYUWRFACM-DHRITJCHSA-N 459.771 6.437 30 40 JKEB CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N\c1ccc(Br)c(Cl)c1 409013323 MYBQDDQJEUYARX-JPFRIMFNSA-N 465.756 5.455 30 40 JKEB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 409059643 VZKQUAMQINDQPQ-WPUBFDFZSA-N 456.545 5.599 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)o2)cc1 409063319 KNHOALBVCPEHGY-JLPGSUDCSA-N 474.582 6.412 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CC(C)C)C1=O 409079309 JGHNWRKVDFKVMH-GOESLVMASA-N 454.039 6.509 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CCC)C2=O)cc1OCC 409092178 WDQXRFVHPSZJOF-AGEIGWASSA-N 491.440 6.971 30 40 JKEB CCCN1C(=O)[C@H](Cc2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccc(OCC)cc1 409146060 QNTYWSSECVQSSI-KZKMBZSSSA-N 462.999 5.340 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1 409203860 ZFOUGXKOHWIKPT-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409217824 XBDCQLMKJKVODD-JFLMPSFJSA-N 452.938 5.824 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1C 409228204 VWRDNZFSRHWZKW-SSDVNMTOSA-N 496.976 5.864 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)S/C1=N/c1ccc(F)cc1 409237248 IXELMJVCOIXESP-UOYDRLAYSA-N 495.623 7.524 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(Cc2cccc(F)c2)c2ccccc12 409277068 AZMYPTBOZKXQNE-UHFFFAOYSA-N 478.571 6.469 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1cccc(Cl)c1 409302541 JDWBJRCUTGKCBF-UHFFFAOYSA-N 492.966 6.753 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 409308118 WHSUEQNSHDJVDQ-UHFFFAOYSA-N 490.785 5.221 30 40 JKEB CC(=O)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409311115 FILSBUFEXXDROK-UHFFFAOYSA-N 468.351 5.014 30 40 JKEB CC(=O)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409408944 ZWVXQCVBBUZOKL-UHFFFAOYSA-N 496.748 5.287 30 40 JKEB CC(C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531131583 GPXVNWDABWCBON-MSXFZWOLSA-N 487.354 5.034 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2C)c1C 1531255675 FVWAEDADPGEIEY-LQKURTRISA-N 491.433 6.100 30 40 JKEB CCOC(=O)/C(=N/Nc1cccc(C)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 2204188 PFCDJIPSNPMQPC-NFFVHWSESA-N 457.559 5.324 30 40 JKEB COC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2421970 LVUVVXBUHAVOHZ-OAQYLSRUSA-N 459.980 5.065 30 40 JKEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1 3666751 RQUPJMDGYNDCNA-PCLIKHOPSA-N 483.546 5.006 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCc1ccccc1 3881636 WPQKMAWYKDSBAX-XLQNIAEWSA-N 462.630 5.880 30 40 JKEB biogenic,in-vitro Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc1 6143590 LODHDNVFMYSGMR-OAQYLSRUSA-N 492.044 6.225 30 40 JKEB 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]3C/C(=N\O)[C@]2(O)C1 8382502 QGVHVXRQEBXHEC-MFKSKGDRSA-N 475.714 6.594 30 40 JKEB biogenic,in-vitro COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(Cl)cc2)cc1 8426763 BPCQUBJBZUHKFD-YRUIYKTESA-N 497.979 5.648 30 40 JKEB COc1ccc(-c2c(C#N)c(SCc3cccc(OC)c3)nc3c2C[C@H](C(C)(C)C)CC3)cc1 8451013 IUVTYUQRPVZDGP-OAQYLSRUSA-N 472.654 7.081 30 40 JKEB Cc1ccc(NC(=O)/N=C(/NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 8758765 LVODGEJWNSCQDG-UHFFFAOYSA-N 475.984 5.369 30 40 JKEB O=C(CC1(c2ccccc2)C2CC3CC(C2)CC1C3)N/C=N/OCc1ccc(Cl)cc1Cl 8781623 YCUZAELVNGYAEU-UHFFFAOYSA-N 471.428 6.354 30 40 JKEB N#CCCN(C(=O)CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccccc1 8819738 YHPFQQNSQBIRQG-QOCHGBHMSA-N 463.628 5.395 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)Nc1ccccc1)c1ccccc1N2 9264392 GEJMEGJJPOMPMR-XRHLQHRESA-N 465.509 6.479 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 9334340 JEWPLAGAYNIPTA-NPJIAGGLSA-N 478.633 5.065 30 40 JKEB COCc1cc(C)nc(N/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)c1C#N 9347922 BQDDLDJSKLUKRA-KKMKTNMSSA-N 455.345 5.740 30 40 JKEB Cc1nc(-c2ccccc2)nc(/N=C/N(C)C)c1-c1cc(C)c2c(C)nc(-c3ccccc3)nc2n1 9553541 MVKKCUOYZNXXBC-OCSSWDANSA-N 473.584 5.962 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3Cl)nc(=O)c1[C@H]2c1ccncc1 9781086 IOOMOJWQEABLFM-IBGZPJMESA-N 479.005 5.311 30 40 JKEB Cc1ccc(Cn2cc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)c3ccccc32)cc1 14134491 DWMASRLMZLTTDC-QLQYKETESA-N 491.594 8.547 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 20234247 BXCMDFYYYDLPHM-JOCHJYFZSA-N 491.415 5.312 30 40 JKEB COCCCn1cc(-c2c(C(=O)Nc3ccc(F)cc3Cl)oc3ccccc23)cc(C#N)c1=O 32913473 HMJXIOAZQYUIMF-UHFFFAOYSA-N 479.895 5.214 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OC(=O)c3cccs3)c(OC)c2)SC1=S 33436809 CKFNUNLYOUHZMI-GDNBJRDFSA-N 496.429 5.126 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1 33930615 VRSQPJPADYNZPN-BYKKXRHASA-N 489.612 5.716 30 40 JKEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 59418046 IWDLPQHVZJCQNM-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB C=CCN1C(=O)[C@H](Cc2ccccc2C)S/C1=N/N=C/c1ccc(OCCCC)c(OC)c1 95471438 XDXWZEHIFZMVDV-KRHGIBCRSA-N 465.619 5.245 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@@H](C(C)C)OC3 97951109 ZKBRROANCOVFTE-FQEVSTJZSA-N 456.677 6.607 30 40 JKEB CC(C)(C)c1cc(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(O)c(C(C)(C)C)c1 101274765 PWNKVRYCLDKTIE-ZCTHSVRISA-N 451.614 7.591 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)cc1C 102437327 PSAIWBSCMRIYHG-ONQGDUAMSA-N 484.596 5.753 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 102504723 MUCIYVKYLQZJSP-MRJHHRETSA-N 478.932 6.024 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1Cl 102540942 LRVZFYHQJWCEBF-WOOAAIBNSA-N 489.380 5.702 30 40 JKEB CC(C)N(CCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)S/C1=N\c1ccccc1)C(C)C 102925394 NRDSURRMBMIWQV-JCYYTGCGSA-N 473.589 6.011 30 40 JKEB CCCCCCCCCCCCCCCCCC(CCCCCCCC)CCCCCCCC 104145411 CDTWRIBBCOMBSI-UHFFFAOYSA-N 478.934 13.365 30 40 JKEB COc1ccc(C(=N\Nc2ccccc2)/C(=N/Nc2ccccc2)c2ccc(OC)cc2)cc1 104344777 OOLDGFBZCQRYGL-WWQQVGJXSA-N 450.542 6.036 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OCC 110422794 ZHRRTJNTSLXYQL-WSDLNYQXSA-N 498.670 5.099 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@]3(CC[C@@]4(O3)[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H]3O[C@@]324)C1 123266108 MAEFYARHNICCEE-VOCOFDODSA-N 472.710 6.692 30 40 JKEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1Cl 408572096 QPMLQWNFKQVGOD-IBGZPJMESA-N 463.346 5.005 30 40 JKEB N#Cc1c(NC(=O)CSc2n[nH]c(-c3ccccn3)n2)oc(-c2ccccc2)c1-c1ccccc1 408582440 ODDJPTHBNGMNAV-UHFFFAOYSA-N 478.537 5.396 30 40 JKEB CCOC(=O)c1sc(N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)nc1C 408718053 FVNYDGWRZMFILA-MZJWZYIUSA-N 479.989 6.460 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3cccc(Br)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408721888 BBJATKSFFILFKT-CVKSISIWSA-N 492.398 7.461 30 40 JKEB COc1cc(/C=N\Nc2nc3ccccc3s2)cc(Br)c1OCc1ccccc1 408727821 XRXNSYNKJXOVFN-CFRMEGHHSA-N 468.376 6.092 30 40 JKEB CCOc1ccccc1/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OCC)c1 408734320 WWBAKFHQFLNLLR-LQKURTRISA-N 479.985 7.322 30 40 JKEB O=C1/C(=C/c2cc(Br)cc(Cl)c2OCc2ccc(F)cc2)Sc2ccccc21 408845085 QJPRUGILGWWATE-JMIUGGIZSA-N 475.766 7.150 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408848506 XAFRBGLRUJMBJI-OAQYLSRUSA-N 480.358 5.145 30 40 JKEB CC(=O)Oc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408850884 FLKYZIXTHGRBRH-WGARJPEWSA-N 497.414 6.318 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1ccc(Cl)cc1 408855036 BVZRHZMBCGELCO-LQNQUEJISA-N 488.056 7.691 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408907315 AZNIMGZFWZZULD-FSGOGVSDSA-N 466.606 7.348 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1OCC 408913339 QAYMFVLJPUIRCQ-GEZLPURSSA-N 472.610 6.597 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1 408937970 KBXSHJJQWSDEFX-LCFXPADGSA-N 491.034 8.496 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1cccc2ccccc12 409088341 WYFDDBWWNRFAMN-UCQKPKSFSA-N 469.924 6.425 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409102272 RLCOFGRIHHNJCK-CIAFOILYSA-N 488.403 5.958 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 409143790 HXWLVJIGWRJJRY-XICOUIIWSA-N 479.539 7.687 30 40 JKEB Cc1c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409173024 KQBQJUCNNDUJBR-VULFUBBASA-N 498.007 6.760 30 40 JKEB Fc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1Cl 409185047 QPOFOGBAQGBIFS-OPEKNORGSA-N 497.589 7.334 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)o1 409189595 RDTCEMZQYNPGLT-OCSSWDANSA-N 498.604 6.985 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)cc1 409203839 YHCGAQHHDCHGGC-LGJNPRDNSA-N 491.198 7.243 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409211949 PIRFMAZNNQIWQR-ZMOGYAJESA-N 471.853 6.107 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCc1ccccc1F 409212258 OIJMIFCPDKCSQY-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 409283885 SILKPGKIPBUWSQ-UHFFFAOYSA-N 461.319 5.296 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1O 409285683 URBLPESDTVGUGY-UHFFFAOYSA-N 489.915 5.458 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)CC)c2ccccc12 409288442 HKBAXLDILHDTKN-OAHLLOKOSA-N 451.368 5.529 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409362141 SATJJRLIUPUWCZ-FQEVSTJZSA-N 475.445 6.190 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)o2)cc1Br 409383582 XGJPLNDALGQGPX-CCVNUDIWSA-N 487.309 7.753 30 40 JKEB C=CCN1C(=O)/C(=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 409388919 OAHFMWWYVIZMFF-RMLRFSFXSA-N 455.583 5.210 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC(C)C 1531254610 AXANSYWEZFUNBP-SQAVSUBZSA-N 472.383 5.351 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1C 1531275430 NDSAXDJFXGIVKA-WBILBPDKSA-N 467.411 5.463 30 40 JKEB Cc1ccc2c(c1)N(C(=O)C(C)C)[C@H](c1ccc(F)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 1409182 MTMONHXDULPPHE-PZGXJGMVSA-N 468.572 6.691 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 2197722 JGBJFYMUNIGUOB-DEOSSOPVSA-N 496.544 5.726 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 2334563 YXRHARJFBLKYMX-DEOSSOPVSA-N 480.545 6.026 30 40 JKEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc(O)c(-c2nc3c(C)cccc3o2)c1 3114290 AQAVGAQUQBJROR-KIBLKLHPSA-N 451.866 6.143 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc(Cl)c3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 4105629 PEOPJXLALWLWDC-KZKDCJJISA-N 467.978 6.658 30 40 JKEB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 4635510 BJGLNJIZLHXDEC-NRFANRHFSA-N 460.883 5.965 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccc(Cl)cc2)nc1SCc1ccc(F)cc1 6144380 GADRFIDWKAEDGB-UHFFFAOYSA-N 465.380 8.025 30 40 JKEB COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)c(OC)c1 8951210 WLNKSVSSTSINEO-UHFFFAOYSA-N 484.552 6.419 30 40 JKEB CCOc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)cc1OC 9045268 BXIGIXWIHTYSOI-FQEVSTJZSA-N 473.569 5.462 30 40 JKEB biogenic C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOC)C2=O)cc1 9066507 QNVWXSTYGSQJSH-QJOMJCCJSA-N 491.638 5.342 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 9185118 RXAKGIJFIXLRAY-FQEVSTJZSA-N 462.552 5.458 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c(OC)c1 9272175 PFOYHQRAXCLPTH-QHCPKHFHSA-N 463.917 5.449 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccc(C(=O)OC)cc1 9299679 RPHCGQPJLZUPME-MDIFQPDJSA-N 477.498 5.265 30 40 JKEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9312044 WFTGPOZKYMLUGX-QYBDOPJKSA-N 469.537 5.187 30 40 JKEB O=C(/C(=C(\S)Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(-c2ccccc2)cc1 9403913 GORDEIYKOBJBOO-UHFFFAOYSA-O 459.594 6.845 30 40 JKEB CCc1cc(SCC(=O)Nc2ccccc2C(F)(F)F)n2c(nc3ccccc32)c1C#N 9730262 VNAKNMUGZOJSFO-UHFFFAOYSA-N 454.477 5.671 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 12465036 KUODCGBGKOTHDX-CVKSISIWSA-N 482.580 5.386 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 12872035 LHVOTBCQBLBMAB-WAAMPISZSA-N 482.705 6.709 30 40 JKEB biogenic Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(C)c(C)c2)c1 13286131 BEQVCRBYFDNPGG-CNPBBGJZSA-N 492.069 7.444 30 40 JKEB Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 13303307 ZJRSBVMXLQEYMT-VULFUBBASA-N 463.310 5.864 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)SC1=S 13899174 UPRJQMHKULRUBX-ODLFYWEKSA-N 466.411 5.968 30 40 JKEB COc1ccc(OC)c(/C(C)=N/n2c(-c3ccc(F)cc3)cs/c2=N\c2ccccc2F)c1 14357184 NRKYQPYCDOSIKT-OTYJKDHKSA-N 465.525 6.017 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 16214684 CLUXENWDSZTHEX-VXLYETTFSA-N 450.343 5.803 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(OC)c1OCCOc1ccc(C)c(C)c1 17194717 DVIRMFIPQJSAIU-JVWAILMASA-N 477.586 5.834 30 40 JKEB CCCc1cc(N2CCN(Cc3ccc(OCC)cc3)CC2)n2c(nc3ccccc32)c1C#N 20230200 CWJRPHJTAYFXLQ-UHFFFAOYSA-N 453.590 5.033 30 40 JKEB COc1cc(/N=N\c2ccc([N+](=O)[O-])cc2)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1O 21966090 PIDCYUBWXZKDHT-YHDUKESDSA-N 486.488 5.273 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc(Br)c1O 59224353 GCYBFRAWYPRQHS-PXNMLYILSA-N 467.772 5.407 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1 59534828 BDUXBIGLKHHVAU-UMCVIYGXSA-N 493.632 7.074 30 40 JKEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[P@](C)(=O)OCC[N+](C)(C)C 100503951 SPIPRHMXBYMSQM-JHTVHTSTSA-N 463.664 5.494 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 100908842 FNXJEQANBWIXSM-PMKMQUDQSA-N 497.682 6.323 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1 101101549 ULOSAJYWBLDRGH-SELCWUDQSA-N 499.317 5.417 30 40 JKEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101308024 OLKYDTARNHTIRT-DWOUOJOESA-N 493.050 5.088 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)[C@H]2c2ccc(C(C)C)cc2)no1 102711930 JMUMDAHDFZZFRG-NPJIAGGLSA-N 452.510 5.886 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F 102732903 HLJSZJYMNKWNAU-CZNAVJSXSA-N 489.543 5.171 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(Cl)c(Cl)c3)sc2c1 102930355 OJJQCWPMBWSFRU-QOJBNDRUSA-N 499.375 6.439 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(N4CCOCC4)o3)c2C(=O)Nc2ccccc2)C1 103584102 FHJVMZJAXHUQMQ-YPKLGXIKSA-N 491.657 6.332 30 40 JKEB Cc1cc(/C=N/Nc2nc3ccccc3[nH]2)c(C)n1-c1ccccc1I 408587467 GEBHGOPCHIWBQG-WSDLNYQXSA-N 455.303 5.021 30 40 JKEB COC(=O)c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)c1 408732223 PODXEFGODVHILM-WEMUVCOSSA-N 456.545 7.349 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1 408785673 YBGKNSQATMLIMI-MTJSOVHGSA-N 464.930 5.509 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(C)c2)c(OC)c1 408791424 XMKUBZDNXXQIHE-AREMUKBSSA-N 481.548 5.324 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O 408821197 DODYDAYCOJFAHS-BOPFTXTBSA-N 494.208 5.668 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408865910 CPFGIEBWXKYVMZ-HIZIJIOZSA-N 470.638 7.421 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C(=O)N1C1CCCCC1 408913321 PZBBYXDEFGYFTH-ZQUZUHTASA-N 493.629 5.058 30 40 JKEB C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)N1C 408930276 UWBZQUAPJJKDJR-MDRWVBAWSA-N 481.799 5.222 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408935743 DOUSWOVYAPVKOV-KYSPAWQRSA-N 472.632 8.514 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1O 408936002 JLRNSKLBQGLPKE-WNNHNUONSA-N 469.541 6.585 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408939241 MAWWEMQZPYQPQA-YSMPRRRNSA-N 456.458 5.990 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc(Cl)cc1 408950434 DZRGWKNSEMWVCB-TUQWILOLSA-N 490.604 6.082 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc2ncccc2c1 408959645 CLFQCZXBMUVPDX-AIMMPNMZSA-N 453.571 5.325 30 40 JKEB COCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccccc1 408962456 YJQUIARVJUORDE-HRCCQFLKSA-N 488.565 5.214 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)S2)cc1 408963273 YPTKQJSQZTVKDT-WSDLNYQXSA-N 494.403 6.644 30 40 JKEB CCOc1ccc2nc(Sc3ccc(/C=C4\SC(=Nc5ccccc5C)NC4=O)o3)sc2c1 408987193 ATMFFPXCSBMNFT-MOSHPQCFSA-N 493.635 6.639 30 40 JKEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O 409049590 WWJYSFUBNAGEOO-VCHYOVAHSA-N 497.197 6.004 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1cccc([N+](=O)[O-])c1 409073938 OGGJSNRCMVSBFS-KKMKTNMSSA-N 460.412 5.432 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1F 409084149 BQIUEGFNFHCGIR-IPBVOBEMSA-N 497.832 6.440 30 40 JKEB CC(C)OC(=O)c1ccc(Cl)cc1-c1ccc(/C=N/c2sc3c(c2C#N)CCCC3)o1 409189419 KUXNOVGVWMPZBW-UVHMKAGCSA-N 452.963 6.728 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409209513 FZYRRQLQJLBZIC-RWPZCVJISA-N 450.966 6.432 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N/c1ccc(OC)cc1 409244788 ISQLZOZZHPISET-XTJABLFPSA-N 477.380 5.099 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl 409261406 BSDZKRFITSOWNT-UHFFFAOYSA-N 491.971 5.794 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Br)ccc1O 409287761 YXRDQKAUTFGEFK-UHFFFAOYSA-N 460.287 5.160 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1Cl 409292731 UZAXBCVFCFKYEZ-UHFFFAOYSA-N 483.911 5.366 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2C)c1C 409300709 AIASLMRXNBQNGG-MRXNPFEDSA-N 491.433 6.271 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(Cl)c1 409311113 FHPNIAKILSVAGZ-UHFFFAOYSA-N 469.166 5.309 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(C)(C)C)c2ccccc12 409322007 KFHRURJKTCJURH-UHFFFAOYSA-N 493.449 6.303 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)s1 409333043 BESVIPNJOUXJBA-OZSIIKSNSA-N 493.057 6.483 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)oc(-c2ccco2)c1-c1ccco1 409379034 UMEUSHGFJWCARV-XODNFHPESA-N 463.276 7.989 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C 409401286 AZEDRZACHXPCST-UHFFFAOYSA-N 466.972 6.315 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](C)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 2037875547 UEHXYQPPNMDOCI-OMZITNSBSA-N 492.999 7.422 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 2049238372 NBYMYOUPDJRGDD-GRDOATGZSA-N 488.800 8.891 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O 1438094 FGSYIARSMXGJTE-QUGAMOGWSA-N 460.961 6.424 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nc2scc(-c3ccccc3)c2c1=O 2622442 LHTTZWVDGOTJAO-QGZVFWFLSA-N 491.638 5.117 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 3098447 QHZVPFCKEZYONP-HHHXNRCGSA-N 457.570 5.719 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 3098495 GGVWPPCAJOGBRS-FIPFOOKPSA-N 472.629 5.848 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 3271531 HAJMJIRAMDPJDX-UHFFFAOYSA-N 460.962 5.129 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CCCC3)c(OC)c1 4109219 BVQDKWHUPIWBIU-JVWAILMASA-N 463.603 5.713 30 40 JKEB COc1cccc(N/C(S)=C(/C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)c1 4288222 DPOCRNRLLPPTHH-UHFFFAOYSA-O 450.540 5.065 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(Cl)c1 6474133 ACNRMTWGRRJEDT-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 8426767 ZXVATUGGXIRBMC-PVSHYRDXSA-N 485.915 5.348 30 40 JKEB CSc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3C)C3=C2C(=O)CCC3)cc1 8437699 BTYNKSHNIIAMRO-HHHXNRCGSA-N 494.660 6.689 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@]12C#N 8666540 FVGRHJMGMRLGAA-MDNUFGMLSA-N 453.681 5.346 30 40 JKEB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)O[C@H](c3ccccc3)[C@@]23CC/C(=C\c2ccccc2)C3=O)cc1 8740206 RKBDOAXHCTZDTQ-HLKHQVFVSA-N 494.631 6.862 30 40 JKEB N#Cc1c(SCc2cccc(C(F)(F)F)c2)nc(-c2ccc(Br)cc2)c2c1CCC2 8781828 PCLSEXSALAEIDS-UHFFFAOYSA-N 489.360 7.183 30 40 JKEB CC(C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 8831572 WXBTUQOKDKSSRK-MRXNPFEDSA-N 455.649 5.685 30 40 JKEB C/C(=N\Nc1nc(-c2ccccc2)c(Oc2ccccc2)c(-c2ccccc2)n1)c1ccc(C)cc1 8926167 RMXXVAKFFFSKKM-PPFNPFNJSA-N 470.576 7.747 30 40 JKEB Clc1ccccc1COc1ccc2ccccc2c1/C=N/NCc1c(Cl)cccc1Cl 9197633 XYFMCKKAOGBJNU-IPPBACCNSA-N 469.799 7.503 30 40 JKEB C/C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1)c1ccccc1 9209869 QLBJJLPMDNTPFE-INYLQLTLSA-N 497.558 6.504 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 9275759 JOUCWRNQYHRBJE-RUZDIDTESA-N 498.604 6.403 30 40 JKEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccccc2Oc2ccccc2)c1C#N 9390674 SQPWWWWEZANTHM-UHFFFAOYSA-N 468.534 6.292 30 40 JKEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 9761320 BZSOAWFXTYYUTG-NVGWLYTESA-N 466.512 5.149 30 40 JKEB CCCN(/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1)CCC 9763071 CCQSJOOHKWMXDQ-DFKUXCBWSA-N 450.586 7.117 30 40 JKEB CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 9805254 AVJRABXGGVIUID-SMSORMJASA-N 467.613 6.521 30 40 JKEB C/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl 12311294 RDRVBTBBSCXOOD-JFGIWVCNSA-N 460.365 5.569 30 40 JKEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccccc1F 12413065 LHCVEHSMDAJVFR-UNVFRBQDSA-N 489.568 5.598 30 40 JKEB C=CCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc(-c2ccc(OC)c3ccccc23)cs1 12631946 HMIMVUOBOBKFSR-UHFFFAOYSA-N 468.500 6.824 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@H]12 12653403 CAUWLWJBCKQXGA-QVNPJVKASA-N 459.630 6.012 30 40 JKEB biogenic C=CCN(C(=O)c1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12795326 JQKIAENUIAUZCA-UHFFFAOYSA-N 467.399 5.353 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2/N=C/c1cc(Br)ccc1O 12878284 HRXCHYCHNSDAKH-PFPBRMBRSA-N 458.484 7.375 30 40 JKEB biogenic C=CCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nnc1-c1ccccc1OC 13102230 UVKLYFFUKJAYQU-UHFFFAOYSA-N 491.642 5.378 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccs2)cc1C 13570301 HUIHNHMBGYIQIG-OAQYLSRUSA-N 476.579 5.766 30 40 JKEB COc1cccc(-c2cc(-c3ccc(F)cc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c1 13574164 POYIVXJQCJJQTH-UHFFFAOYSA-N 485.496 6.307 30 40 JKEB CCN(Cc1ccccc1)c1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 14361401 HNUZSONKXWDWHX-VZFOORBSSA-N 492.526 5.116 30 40 JKEB Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nc(O)c(C#N)c(-c3ccc(C(C)(C)C)cc3)n2)c1 15859791 PTZCYEBQMGZNIE-KRWDZBQOSA-N 460.603 5.755 30 40 JKEB Cc1cccc(C)c1/N=C/c1ccc(OCc2nc(Cl)c3c4c(sc3n2)CCCC4)cc1 28219432 QQUSXSRAIJUCEO-CCVNUDIWSA-N 462.018 7.170 30 40 JKEB C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C(=O)N=C2O)cc1OC 33420389 FLMPVOVFPBSXKG-JLPGSUDCSA-N 496.519 5.101 30 40 JKEB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646816 XVIKZZDEZCMGES-WQRHYEAKSA-N 470.304 5.509 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1ccccc1 59105897 LHDNQSCDYNAAJK-FYJGNVAPSA-N 468.937 5.958 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 59239578 WYSRUJCDYAHFKK-LJQANCHMSA-N 454.313 6.426 30 40 JKEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc2ccccc2c1 100430587 OLIHAVNCGOZICM-FOCLMDBBSA-N 480.549 5.392 30 40 JKEB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@@]3(CC[C@@H]12)[C@H]1C(=O)C(Cl)=CC(=O)[C@@H]14 100745469 RBMXOEUCEBPGAY-BZMBOQSJSA-N 459.026 5.491 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 102528451 USIJYJLHIBETBV-AYWGPLOBSA-N 470.550 5.548 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 102877549 FEMFPOSFJZCIGV-MRJHHRETSA-N 453.416 5.340 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102929705 ITJLUSUROWASOD-HFEWCJDKSA-N 476.504 5.818 30 40 JKEB Ic1ccc(Cn2cc(/C=N/Nc3ccccc3)c3ccccc32)cc1 107996648 BLAPKLFPQXNAKP-ZVHZXABRSA-N 451.311 5.740 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 108271762 QILVNFGJHFSGCK-OAQYLSRUSA-N 489.472 6.499 30 40 JKEB C=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253589869 XVQMMBCGLUVWHV-SUZPRPKHSA-N 494.453 5.651 30 40 JKEB N#CCc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704034 ITCJPTQUZBRVGH-RUZDIDTESA-N 461.974 5.433 30 40 JKEB COc1ccc(Br)c(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c1 408786381 IWRVFUPNPGGIFV-DICXZTSXSA-N 483.431 6.079 30 40 JKEB COc1ccccc1N=C1NC(=O)/C(=C\c2c(-c3ccccc3)[nH]c3c(OC)cccc23)S1 408842667 PMEYKAODFYTORM-PXLXIMEGSA-N 455.539 5.744 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(Cl)cc1 408898153 OWZBTAZOASQCBX-UHFFFAOYSA-N 498.406 6.282 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccc(C)cc1 408907591 NWJNTOPNUNEPAN-GHZVKXTHSA-N 457.382 7.186 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)N2C(C)C)cc1 408914989 WMIYDIMKFFVRBX-DDOPLPCHSA-N 481.415 7.030 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)cc1 408917965 DFLWELMOIJEIQJ-VJJXQLHZSA-N 481.621 7.054 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc(OCC)c1OCC 408936638 PLIJBNKNZREQQV-BRHJTBNZSA-N 496.629 5.472 30 40 JKEB COc1cc(/C=N/c2ccc(Br)c(C)c2)ccc1OCc1ccc(C(=O)O)cc1 408965608 JFXUDURCSPSIQJ-DHRITJCHSA-N 454.320 5.794 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1Br 408971799 QIMMCGBWUVUZBX-JVWAILMASA-N 497.458 7.181 30 40 JKEB CCOc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)Nc1ccccc1OC 409008931 AJXTVLPUCJOLHY-OGLMXYFKSA-N 470.529 5.106 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CC(C)(C)CC2=O 409041319 UXOGXRIEZHOODQ-UHFFFAOYSA-N 492.443 6.031 30 40 JKEB COC(=O)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409077828 AENZGMIKEFPLCJ-WBDLXYTISA-N 474.626 6.689 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1Cl 409078795 JKVFGZNECWSCLR-MTJSOVHGSA-N 470.356 5.669 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OCc1ccc(C(=O)O)cc1 409085217 YOBLISPMZAWNAB-HAHDFKILSA-N 469.493 5.045 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1cccc(Cl)c1 409212417 PUAZHJXTQYPTDO-JFLMPSFJSA-N 472.810 7.393 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O)c(OC)c2)cc1C(C)C 409292123 CNTUYHVAODWOGZ-UHFFFAOYSA-N 471.557 5.490 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC(C)C 409307746 WBJWOCYCFWLOTP-UHFFFAOYSA-N 478.774 5.053 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)OC)cc2)o1 409321386 GHAIICJPFYMGCY-UHFFFAOYSA-N 494.345 5.040 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409343198 HSNXLYWHMJNXEI-QHCPKHFHSA-N 495.624 5.078 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1OC 409404697 QPCXRQKWDYGINZ-KRWDZBQOSA-N 461.949 5.785 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 716174 BEBMLLNZJUDSIT-VWLOTQADSA-N 496.003 5.705 30 40 JKEB CCOC(=O)c1c(NC2=CC(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3)C2)sc2c1CCCC2 1080037 YEZSYUIPTOZLDR-UGKGYDQZSA-N 467.587 5.035 30 40 JKEB C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@@H](C(C)C)OC3 1867538 GHFAHLDYBBMAGJ-KRWDZBQOSA-N 491.476 5.854 30 40 JKEB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)c(C)c1 2729400 XZLUMKDFYSRFMI-PQHDRGKASA-N 461.562 5.603 30 40 JKEB C=CCn1c(SCC(=O)N(CC)c2cccc3ccccc23)nc2sc(C)c(C)c2c1=O 3416889 SPOILWMXJFUXMQ-UHFFFAOYSA-N 463.628 5.559 30 40 JKEB Cc1ccc(C(=N\c2ccccc2)/N=c2/sc(-[n+]3ccccc3)c(N)n2-c2ccccc2)cc1 6158302 XFEQECKZRRFJPD-QALSKLGQSA-N 462.602 5.385 30 40 JKEB Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N 6443266 CDUMWBBMPOSXRM-UHFFFAOYSA-N 467.569 6.774 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)OC)cc4)N(C)C3=O)c2C)cc1 8438918 UWTZEONMLBNEPQ-USPLRNBBSA-N 473.598 5.677 30 40 JKEB CCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OC 8451875 UCUZPEQVCKLAON-HUIWRNEVSA-N 477.380 5.099 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c2ccccc21 8722751 PNDZUYKBHUOFNE-ZVHZXABRSA-N 451.576 5.967 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(C)cc1 9307724 PDGVZABWXKLFAQ-UHFFFAOYSA-N 479.350 5.211 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3cccc(F)c3)[nH]c(=O)c21 9608790 ZBTKZWBTAWAVOF-OAQYLSRUSA-N 491.588 5.411 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccccc4Cl)cc3)n2)cc1 11992187 WKHWUBNLPMFSDJ-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 12347897 FXEXPFFDOIFJNZ-RUZDIDTESA-N 463.537 5.309 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 13039430 FYAWRRKRAZBUEA-WUXMJOGZSA-N 485.458 5.723 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)Oc1ccccc1 13850486 QRYIWFMYGLVBKY-HNNXBMFYSA-N 473.396 5.097 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=S)Nc2c(C)cccc2C)NCCc2c[nH]c3ccccc23)n1 14730364 DWTKCQSFQDMXKA-UHFFFAOYSA-N 471.634 5.189 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc(Cl)ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2 18196419 MZKXCIBMNINZIV-PEBXRYMYSA-N 489.984 5.544 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC 19798245 KXJXIBGCYRNHSK-RBTNQOKQSA-N 487.596 5.551 30 40 JKEB C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(Cc1ccccc1)C3 20814291 JUSTZTTYVFMZBQ-UHFFFAOYSA-N 459.640 5.343 30 40 JKEB Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1C 21356363 CZHFMWUFRRJDQT-VWLOTQADSA-N 464.612 5.734 30 40 JKEB CCCC(=O)Nc1nc(SCc2ccccc2)c(C#N)c(-c2ccc(OC(=O)CCC)cc2)c1C#N 28465158 WKYIXJPKLOCLKP-UHFFFAOYSA-N 498.608 6.228 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1ccc(C)cc1 59105904 BNGYAJFAHPXJMJ-LPYMAVHISA-N 482.964 6.267 30 40 JKEB CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 59415299 GCGPCCBFTOUOSH-ZSLXANFHSA-N 468.770 7.802 30 40 JKEB CN(C)c1ccc(/C=N/c2ccc3nc(SCc4nc5ccccc5[nH]4)sc3c2)cc1[N+](=O)[O-] 100252170 QSBLEVQQJXKOSV-DHRITJCHSA-N 488.598 6.190 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC)C(=O)O)C2=O)cc1OC 100856857 JFKQCXPDIBBVOE-SWEXZPIWSA-N 465.637 5.499 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccccc3OC)sc2c1 102705303 JTVZVJGJTXLVRS-MRJHHRETSA-N 460.511 5.087 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1O 104376633 YFUKGTPRKCETDC-QOMWVZHYSA-N 464.676 6.580 30 40 JKEB C#CCOc1c(I)cc(CNc2ccc(Cl)cc2Cl)cc1OC 408604711 DVSOFKJUXXORDZ-UHFFFAOYSA-N 462.114 5.231 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408820635 XPLXRSZCYVTANP-JVWAILMASA-N 495.442 6.957 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408893756 HIFRXJFDDNYMIR-BKUYFWCQSA-N 499.375 6.113 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1[N+](=O)[O-] 408905882 GAAGZPGIJCAADI-NYOLZVMQSA-N 459.527 5.969 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OC(C)C)cc3)C(=O)N2CCc2ccccc2)cc1 408913045 PGQGZMMGZVPMCJ-HSHJPCDPSA-N 456.611 6.629 30 40 JKEB O=C1C(=Cc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C(=O)c2ccccc21 408914921 RSOKXEWCSFQWHY-UHFFFAOYSA-N 459.328 7.188 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)c([N+](=O)[O-])cc1OC 408915427 YHTVHBWOFOWHMD-MIFQQCSCSA-N 455.536 5.180 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c2C)cc1 408916169 VMQBEMXHBXCGJI-YKQZZPSBSA-N 467.638 7.346 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(OC)c1OC 408941387 WLMYZBVHSFRRGI-DVHQXOFNSA-N 454.570 6.598 30 40 JKEB Fc1ccc(CSc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c3ccccc23)cc1 409029655 CGSOQMJYUPJLEI-OHUIHDMLSA-N 478.408 6.985 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1 409065489 MEEBZVGTIXTBRV-WSDLNYQXSA-N 451.287 5.420 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3C#N)cc2Br)C1=O 409077479 FOWIVDHSVDKCOX-SRZZPIQSSA-N 499.386 5.521 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2cccc(F)c2)c(Br)c1 409082582 MOAGBHFIECXOOB-UNOMPAQXSA-N 452.279 5.512 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccccc1F 409093542 AONOZQNZRQGEPX-ORBVJSQLSA-N 498.274 6.036 30 40 JKEB O=C(COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br)Nc1ccccc1 409121995 ZPDSFFIFPABFIN-LUOAPIJWSA-N 493.283 5.326 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OCC 409164183 DRYBKMOPROLZNO-PXLXIMEGSA-N 480.586 5.196 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1ccc(F)cc1 409194899 FFINBYQVIFLWLG-RWPZCVJISA-N 475.545 6.322 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc1OC 409205364 PYDHMNZVAFHFQH-WOJGMQOQSA-N 462.390 5.428 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1Cl 409211525 JRGLXGFMAQNLQF-IPBVOBEMSA-N 496.221 7.685 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OC(C)C 409280169 KKHBQFMPKHGWKE-UHFFFAOYSA-N 498.421 5.885 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409297455 WQRWRICPHSCTSW-UHFFFAOYSA-N 485.971 6.770 30 40 JKEB CC(=O)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl 409304008 IVMFTUZFNDQPNJ-UHFFFAOYSA-N 485.849 5.543 30 40 JKEB COC(=O)c1ccccc1-c1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)o1 409307880 VGIVGDAQJPNJLT-UHFFFAOYSA-N 494.345 5.211 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409344899 LKIIEFKWBYNZIW-UHFFFAOYSA-N 493.416 5.398 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(CCC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409354600 AATMNEIVHOOLTG-PXLXIMEGSA-N 488.074 6.657 30 40 JKEB COc1ccccc1Oc1ccc(/N=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)cc1 409370050 JXQGIUOAQLHLLX-ZCTHSVRISA-N 480.564 6.872 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 409404456 LMSIINUJQMRYEF-UHFFFAOYSA-N 494.482 5.572 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(Sc2ccccc2)o1 1531208167 BJMQFIUZZIYGHR-QFEZKATASA-N 482.403 6.083 30 40 JKEB Cc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1C 724846 NOXQHXDWNPSGGP-INIZCTEOSA-N 455.889 5.224 30 40 JKEB Cc1ccc(S(=O)(=O)O[C@@H](c2ccc(Cl)cc2Cl)[C@H]2OC(=O)c3ccccc32)cc1 1635309 SIEHHOUPNOKFPY-SFTDATJTSA-N 463.338 5.660 30 40 JKEB N#Cc1c(NC(=O)COc2c(-c3ccccc3)oc3ccccc3c2=O)sc2c1CCCC2 1978725 IPTZYYBLKSNVED-UHFFFAOYSA-N 456.523 5.289 30 40 JKEB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2C#N)C1 2737220 JIAUIBUNPGUBML-INIZCTEOSA-N 472.013 7.256 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C/c4cccc(I)c4O)ccc3O)nc2c1 3089524 DZOUEWYOHIIKMW-FOKLQQMPSA-N 470.266 5.570 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 3098448 QHZVPFCKEZYONP-MHZLTWQESA-N 457.570 5.719 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)nnc1-c1ccccc1OC 3293070 UQCFCWRDFZFNKN-VWLOTQADSA-N 484.625 6.229 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162078 IBSFCNNUUQDJHE-MHZLTWQESA-N 488.628 6.117 30 40 JKEB CCCCCCCCCCCc1nc(-c2ccc(-c3ccc(OCCCCCC)cc3)cc2)no1 8387344 MYIRDLXCHQTPCQ-UHFFFAOYSA-N 476.705 9.436 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 8437248 NKLOFLIGCVULDF-PKAZHMFMSA-N 490.585 5.375 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821094 MEOLAMUBGMBZAU-VCHYOVAHSA-N 493.850 6.419 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9135593 KYWCEQFBWZOXIE-HOGKFDNTSA-N 491.415 5.156 30 40 JKEB Cc1c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc2n1Cc1ccccc1Cl 9196087 PXVHHRCGSKRHNW-XODNFHPESA-N 456.804 7.082 30 40 JKEB Cc1c(Cc2ccccc2Cl)c(N[C@H](C)c2ccccc2)n2c(nc3ccccc32)c1C#N 9308559 OVLMYCFOBWIULO-LJQANCHMSA-N 450.973 7.085 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1Cl 9464295 SYPVKVNDRVIGLF-FQEVSTJZSA-N 455.297 5.180 30 40 JKEB COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(Cl)c2)c1 9547026 UAUKBKCJISMCCU-NPMXOYFQSA-N 450.922 5.612 30 40 JKEB O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 12376490 RVILVNKSHJPXFQ-QTEAAIINSA-N 467.953 5.640 30 40 JKEB O=[N+]([O-])c1ccc(/C=C2\CCC(/C=N/N=C/c3cccc(Br)c3)=C2N2CCOCC2)cc1 12580431 FHMIZEWCLLYDJZ-AJOFVPODSA-N 495.377 5.226 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 13096919 GQGJBSVTYSHKDL-UHFFFAOYSA-N 467.424 6.054 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccc(F)cc1 14257485 CLGRUOLFQPNBMO-LQKURTRISA-N 461.562 6.681 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4cccc(C(F)(F)F)c4)c3C)S2)cc1 15018568 IEQPTUSHSYJGBA-CIAFOILYSA-N 471.504 6.013 30 40 JKEB Cc1cc(O)c(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c(C)c1Cl 16267674 HPZFWFXSKQKLFA-OPEKNORGSA-N 455.739 6.984 30 40 JKEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2ccccc2Cl)o1 19706877 DSGLXYQVWSUILT-UHFFFAOYSA-N 453.922 5.293 30 40 JKEB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 22536044 QZAUQAPCBZGHRT-SECBINFHSA-N 454.404 5.187 30 40 JKEB O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 32109640 AYZJZKUHIOMYDF-ZDLGFXPLSA-N 459.310 5.843 30 40 JKEB N#CCc1ccc(Oc2ccc(NC(=O)c3ccccc3-c3ccc(Cn4cccn4)cc3)cn2)cc1 32915459 UFPUQSCJMRLNBP-UHFFFAOYSA-N 485.547 6.104 30 40 JKEB CCc1nnc(SCc2ccccc2)n1N/C(S)=N/C(=O)c1ccc(-c2ccc(C)c(C)c2)o1 33789417 RFDCGPDHVMWFTO-UHFFFAOYSA-N 491.642 5.679 30 40 JKEB Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccc(Cl)cc2)c1C(=O)Nc1ccccc1 40486468 UIYUZYBXQUVQBR-UHFFFAOYSA-N 498.007 6.809 30 40 JKEB CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 59415304 GCGPCCBFTOUOSH-UVXOPOLESA-N 468.770 7.802 30 40 JKEB CCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O 95682020 ACQICLLOXWZGSI-UHFFFAOYSA-N 498.492 5.493 30 40 JKEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccc(Oc2ccccc2)cc1 100149811 NHSHEJRDMOJXSB-OLFWJLLRSA-N 467.554 6.101 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N/c1ccc(Cl)c(C(=O)O)c1 100260920 OUJZLKFGRYUKSU-YVQDBNNVSA-N 483.889 5.440 30 40 JKEB C[C@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]12F 100499721 UFJBZZBHLIAIBE-FLRLBIABSA-N 458.111 5.606 30 40 JKEB CCCCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOCCOCCCC 100925342 CTMCPSCVTOXXHU-UHFFFAOYSA-N 486.846 8.174 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 102368560 KBBXLVCPZGZLMV-JBCNATCCSA-N 487.339 5.703 30 40 JKEB Cc1cccc(-c2nc3ccc(/N=C/c4cc(Br)cc(Br)c4O)cc3o2)c1 102413393 YZRUUWAJMDTKRS-BHGWPJFGSA-N 486.163 6.784 30 40 JKEB COc1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2/N=C/c2ccc([N+](=O)[O-])o2)c1 103447073 WFRIUMRWUFMPBN-VCASSKIBSA-N 499.346 5.604 30 40 JKEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)S2)c1C 107541287 RWYSQXBOIAZJFU-FMCGGJTJSA-N 471.538 5.489 30 40 JKEB C=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@@H]4O[C@]432)C1 118930148 NBLRISMPFJBPGB-JTCJUKOASA-N 452.591 5.385 30 40 JKEB CCNC(=O)O/N=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 118932923 PFRLVNVJKGKXOK-PHWJBECRSA-N 458.643 5.963 30 40 JKEB C=CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225803892 AWYQMWNCFXWJGR-UHFFFAOYSA-N 487.002 5.130 30 40 JKEB COc1ccc(OC)c(/C=C2/C[C@H](C(C)(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1 250686479 GYQBVWMBQVVKTJ-HYASPEDXSA-N 450.575 6.213 30 40 JKEB CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 252515925 OOLLAFOLCSJHRE-NNQVWQPBSA-N 475.629 5.543 30 40 JKEB CCCCCCCCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccccc2)N=C1C 408540534 SYEAOTDCTMROOC-NKFKGCMQSA-N 469.423 6.995 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 408628338 XCMVVYQQTOZRQH-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB N#Cc1c(/N=C/c2ccccc2I)oc(-c2ccccc2)c1-c1ccccc1 408729088 XJJAZYNTVVYACS-JVWAILMASA-N 474.301 6.840 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 408785053 XILITVCPLAYPLQ-YVLHZVERSA-N 487.324 5.981 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 408818072 XTNLBAXZTONGMD-MTJSOVHGSA-N 489.811 7.117 30 40 JKEB Clc1ccc(Sc2oc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)cc1 408843879 GBHALOMGLIFJAL-ZVHZXABRSA-N 477.811 6.434 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cc(Br)ccc3O)S/C2=N/c2ccccc2)cc1 408917177 OIEICFNXNIPEEQ-TWDJDDHFSA-N 495.398 5.968 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408938290 PZDUAKMTRKMKFS-BBHADXTRSA-N 450.582 7.227 30 40 JKEB CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408945550 WPYACYNGMXSDFF-SMZIXXOUSA-N 458.989 7.324 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1OC 408946162 YIFBDVXUDGVOSU-HZUBOICTSA-N 471.000 7.491 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1O[C@H](C)CC 409096160 FNOAEEQBQHAPIR-BTQGWNRHSA-N 459.852 6.289 30 40 JKEB Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCc2ccccc2)C1=O 409098796 QKVMIUKLEKSEIJ-YRPBSLEHSA-N 483.637 5.678 30 40 JKEB C=CCc1cc(/C=C2/Sc3ccccc3NC2=O)cc(OCC)c1OCc1ccccc1Cl 409108701 YSRRONIJXJENCH-PCLIKHOPSA-N 478.013 7.132 30 40 JKEB C#CCOc1c(Cl)cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Cl 409110222 UMZCREOWFHGCPH-IBGZPJMESA-N 472.324 5.071 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(N=C3C(=O)Nc4ccc(Cl)cc43)c2C(=O)Nc2ccccc2)C1 409113312 FLWSNXFMYJUOEM-OAHLLOKOSA-N 492.044 6.878 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2C)cc(OCC)c1OS(=O)(=O)c1ccccc1 409116388 PGQZNNCAVUSYPO-UHFFFAOYSA-N 451.588 5.810 30 40 JKEB C=CCOc1c(I)cc(/C=N/c2cc(Cl)ccc2C)cc1OCC 409200398 IAZKQYTYRDNYAJ-WSDLNYQXSA-N 455.723 5.967 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1C(C)C 409214865 YGIVKTBYEUFTPJ-HZHQRTMQSA-N 463.430 6.662 30 40 JKEB O=C(COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1)Nc1ccccc1Cl 409253722 GJDRUBAVDWVAOD-UHFFFAOYSA-N 476.960 5.059 30 40 JKEB CCCCc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409278995 GAYRAXVYGUJUOW-UHFFFAOYSA-N 480.656 7.077 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC(C)C 409319725 KYLVRHXAMXGBPS-UHFFFAOYSA-N 487.354 5.079 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(OCC)cc2)o1 409324954 VNZUBTGNFUHUNA-UHFFFAOYSA-N 494.389 6.043 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1C#N 409344744 IGCIMXWZJILDIG-OYKKKHCWSA-N 490.581 6.081 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409353581 NUCHVJLYURREBR-UHFFFAOYSA-N 472.998 5.053 30 40 JKEB COC(=O)c1cc(-c2ccc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)o2)ccc1Cl 409379022 UHHLAHXARCGBNW-IPPBACCNSA-N 486.867 7.122 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c(Cl)c1 1531263048 FHPNIAKILSVAGZ-AUEPDCJTSA-N 469.166 5.309 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F 781643 AHPZLLYYUFDYAE-CLYVBNDRSA-N 475.560 5.682 30 40 JKEB COc1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)C2=O)cc1 1009882 IVZFXVRLZIYSBA-HXUWFJFHSA-N 483.471 5.072 30 40 JKEB COc1ccc(CSc2nc(-c3ccccc3)cc(-c3ccc(C#N)cc3)c2C(=O)O)cc1 1073731 OMADKSXDQHWVDI-UHFFFAOYSA-N 452.535 6.286 30 40 JKEB CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1 2256706 JXBLOHKPCUCRLX-KBVAKVRCSA-N 462.557 5.102 30 40 JKEB Clc1ccc(CO/N=C/c2cccnc2Sc2ccc(Cl)cc2Cl)c(Cl)c1 3105191 PCCBKVHBWYZIRS-KIBLKLHPSA-N 458.197 7.397 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C3SC=C(c4ccccc4)N3CCCC2)cc1 3211603 VQRPWAPIKUUXEB-UHFFFAOYSA-N 468.644 5.343 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OCC 3769132 PLANBKCILYXXLU-UDWIEESQSA-N 464.370 6.193 30 40 JKEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc(-c2ccccc2Cl)o1 8820933 QUVKJSKDYHMSKG-VCHYOVAHSA-N 483.298 7.164 30 40 JKEB CCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 8820969 RCMFVJMTAHVCQW-UDWIEESQSA-N 459.354 6.544 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3ccc(F)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 8872762 OCVSFEKHZHRCIN-VULFUBBASA-N 472.484 5.469 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc2ccccc2c1 9036109 AVGRAEKLNHTXEZ-QRQIAZFYSA-N 494.616 6.936 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9041651 AIYFGPWBSCABBY-IBGZPJMESA-N 482.970 5.803 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9186627 OYUZDFOSOOLVDG-VWLOTQADSA-N 472.541 5.048 30 40 JKEB COc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cccs1 12607994 NQZTXSFENFZINE-UHFFFAOYSA-N 475.599 5.043 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(/N=N/c3ccc(Cl)cc3)ccc2O)cc1)c1ccccc1 13894005 DFPSVHQUYWFQFW-CKCDQAJMSA-N 454.917 7.464 30 40 JKEB CCCCSc1ccc(/N=C2\C(=O)N(CN3CCC(C(=O)OCC)CC3)c3ccccc32)cc1 16639409 KMDKAMVPXJKRCN-FVDSYPCUSA-N 479.646 5.279 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20264530 NKWODJQDRYNUBA-AREMUKBSSA-N 494.632 5.184 30 40 JKEB Cc1cc(SCC(=O)Nc2ccc(I)cc2)n2c(nc3ccccc32)c1C#N 25389734 VFFJBTBTIGEUHU-UHFFFAOYSA-N 498.349 5.003 30 40 JKEB COc1ccc(C#Cc2ccccc2)c(CC[C@@H](C)N(C)CCc2ccc(OC)c(OC)c2)c1 27723903 HQDXNTRZJRNPLD-HSZRJFAPSA-N 457.614 5.608 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@@H]12 35360941 CAUWLWJBCKQXGA-VABWOUDCSA-N 459.630 6.012 30 40 JKEB biogenic C=C(C)[C@@H]1CC[C@]2(N=C=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 35361508 VQWHXXYGQNAQAN-DLRFIJRSSA-N 451.695 7.301 30 40 JKEB biogenic CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1cccc(C)c1 59193630 JLGXANLURGLUKO-JVWAILMASA-N 457.555 6.182 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc([N+](=O)[O-])cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 59463763 CEPXLHHIUSPIEZ-ZVHZXABRSA-N 460.471 6.053 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CC/C(=N\O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949914 OQNODWYKFOWXLK-CTYKNOHQSA-N 483.737 7.791 30 40 JKEB O=C(Nc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F 97945207 IWIWGYHZAZEUCF-UHFFFAOYSA-N 496.260 5.582 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)C(=O)N=C2S1 97964957 BGJIBAUCHADAEB-KOKPDDJTSA-N 475.662 6.691 30 40 JKEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 101313981 LAJZFQBDPJUKPV-IUKMQXEJSA-N 466.493 5.327 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102175273 JHKBISPLJGMPLJ-CZNAVJSXSA-N 470.569 5.355 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1C 102435858 HBTYSIDPMYRFBE-IUKMQXEJSA-N 456.542 5.191 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 102677820 YEWIJVOWTYFCGA-VEEOACQBSA-N 468.641 7.977 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)cc3)sc2c1 102700638 KNJHTAUEFIECJX-ZHHPLPSFSA-N 488.996 6.447 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 102798611 WGFSUQSBHIPQBI-LFVOPCPISA-N 496.541 5.140 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Cl)c2)cc1 102877953 TVDHBUUVVCTSJQ-WOOAAIBNSA-N 454.935 5.048 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C(C(=N/Nc2ccc([N+](=O)[O-])cc2)/c2ccccc2)\c2ccccc2)cc1 104138417 WRYWTMLNQOCMDG-XDHTVYJESA-N 480.484 5.836 30 40 JKEB CCCCCCCCCCCC(=O)N(CCOC(=O)c1ccccc1)CCc1ccccc1 104192911 QMAWWNUYWWZWJF-UHFFFAOYSA-N 451.651 6.836 30 40 JKEB O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1ccccc1Br 215718478 BVURLOPXUVFEDZ-WYMPLXKRSA-N 460.784 5.979 30 40 JKEB C#CCOc1c(Br)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OCC 408553768 BDMJNEBTPKPDAY-HXUWFJFHSA-N 466.784 5.292 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(C)c1 408783759 QPPUZXOGFFWCSF-LAUBZIAYSA-N 470.638 6.465 30 40 JKEB CCOC(=O)COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c1 408970887 ADLGSEATYOURTN-RDRPBHBLSA-N 490.625 6.352 30 40 JKEB Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)o1 408994933 IBXBHFKCKBDVRT-JLYGMLMHSA-N 486.593 6.890 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccccc1Cl 409055823 FHZBBXGUNAZHFV-CVKSISIWSA-N 464.978 5.747 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1 409064551 CZBFTXBNRAEJFC-DHRITJCHSA-N 499.821 6.111 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1cccc2ccccc12 409067024 IULWRAWATUDYBX-OGLMXYFKSA-N 466.566 5.857 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc(Cl)ccc3O)c2C(=O)NCc2ccco2)C1 409080139 LNTMVKZFFGVZNJ-QSRACCKGSA-N 471.022 6.532 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc4c(c3)OCO4)c2C(=O)Nc2ccccc2)C1 409088717 GRGORZOPGGVBOC-MUMMCSRCSA-N 460.599 6.631 30 40 JKEB COC(=O)c1cc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)ccc1Cl 409188441 ZEQSDZBRTBJIHY-LGJNPRDNSA-N 453.878 5.163 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409210109 IGGGDWUGQSWMLV-VULFUBBASA-N 483.362 6.702 30 40 JKEB Cc1cccc(COc2c(Cl)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)cc2Cl)c1 409215444 YVLHJOWGXHPXGT-ISHFRVPGSA-N 477.457 6.970 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1 409215691 DOEHEMRNBLMWNK-HFKVMNANSA-N 459.011 6.017 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S/C1=N/c1ccc(OC)cc1 409238401 ZLGWUINECQGQTD-FYCBZXFJSA-N 483.933 6.141 30 40 JKEB Cc1ccnc(Sc2ccc(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)o2)n1 409269785 DSTJPMVLWXAOAE-WBXJHTTOSA-N 476.627 6.466 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCC#N 409289633 OARNASRSUDGEAJ-UHFFFAOYSA-N 494.507 5.002 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccncc1 409307921 VLFZPPGHBYGWIY-UHFFFAOYSA-N 459.509 5.494 30 40 JKEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 409315118 HVRCYTAOAAVDBO-MRXNPFEDSA-N 498.421 5.691 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)ccc1OCC#N 409339630 XHTYXKGZKFAFBZ-ODLFYWEKSA-N 460.964 5.055 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409354268 BEWHSMVJNXLTCK-UHFFFAOYSA-N 493.416 5.398 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1C 409363299 VLCUWGLNGVVOHM-UHFFFAOYSA-N 479.350 5.211 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(OCC)cc2)o1 1531327042 VNZUBTGNFUHUNA-JVWAILMASA-N 494.389 6.043 30 40 JKEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(I)c1 636688 UDEHLOCAWBJEBA-UHFFFAOYSA-N 453.279 5.161 30 40 JKEB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1812615 PLGFKLUICFWDQP-HSZRJFAPSA-N 453.589 5.110 30 40 JKEB CCOc1cccc(/C=C2\S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c1O 2073818 DYWDVKVDGAEQHL-TXOYAAFXSA-N 472.610 6.833 30 40 JKEB CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2255394 VVXALKLYEFLSRZ-KPGMTVGESA-N 480.547 5.241 30 40 JKEB CCOc1ccc(/N=C2/C(=O)N3c4c2cccc4[C@@](C)(c2ccc(Cl)cc2)CC3(C)C)cc1 2432912 XRDRIRYFXPFGIK-BXGBRHPFSA-N 458.989 6.694 30 40 JKEB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)Nc1cccc(C#N)c1 3449727 NCEHESZABRSDLV-CQSZACIVSA-N 452.967 5.156 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 8894541 OBUICFASXXVVGL-VWLOTQADSA-N 496.632 6.939 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)cc2)cc1 9065447 HWUMUCIXRWOMIE-AHWVRZQESA-N 491.385 6.265 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9271216 PGWNTSGAHWOYJN-NRFANRHFSA-N 494.931 5.880 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9424103 HTLKPSLCZRKYTM-QYBDOPJKSA-N 487.552 5.560 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(C)C)cc1 9461036 ADQWXBYILRCYFF-MUUNZHRXSA-N 499.607 5.922 30 40 JKEB Cc1nc(C2=C(N)N(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]43)CC2=O)sc1C 12297136 ULCIZPKXBYEOTI-OFQAEJFBSA-N 477.718 6.106 30 40 JKEB biogenic COC(=O)c1ccc(Cl)c(N/N=C/c2ccc(/C=N/Nc3cc(C(=O)OC)ccc3Cl)cc2)c1 12936025 OAGSFZFLZIATHK-OCHFTUDZSA-N 499.354 5.459 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nc3sc4c(c3c(=O)n2CC=C)CC[C@H](C)C4)c1C 13098699 XQQJDFFWQLETGB-HNNXBMFYSA-N 467.660 5.348 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cc(Cl)ccc1OC 13286335 XEEDZXDEIUXRPB-YJOHERITSA-N 460.024 6.123 30 40 JKEB C=CCNC(=S)N1N=C2/C(=C/c3ccc(OCC)cc3)CCC[C@H]2[C@H]1c1ccc(OCC)cc1 13302022 FELHUDYOWHQPBO-QUQQMTDJSA-N 475.658 6.141 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 13842975 YLBQOLGYDVWDQI-UHFFFAOYSA-N 471.026 5.859 30 40 JKEB COc1ccc([C@@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1OC 14608033 SWVDORRXLNLLIV-QHCPKHFHSA-N 492.919 5.806 30 40 JKEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cc2c(s1)CCCC2 15906480 XPTCOFKXPDIONK-DAFNUICNSA-N 499.377 5.274 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc4ccccc34)NC2=O)c(Br)cc1O 15931945 VRJBWUIVTQGXAL-VXLYETTFSA-N 455.333 5.208 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C(C)=O)cc1 16185233 ZRTLIOCUSWPWLR-JXAXBCJLSA-N 472.035 6.317 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1cccc(F)c1 16188896 XGVKYPIDNILHAC-WQRHYEAKSA-N 462.340 5.562 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccccc2)cc1Cl 20150073 CXSAZPARZKQSDF-HSZRJFAPSA-N 470.997 5.049 30 40 JKEB O=C1/C(=C/Nc2ccccc2Br)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21 20575934 KTDMQPRSQOUHEU-WQRHYEAKSA-N 493.379 5.136 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccs1 35164729 DSZUABOMFLQQTH-HSZRJFAPSA-N 472.626 5.758 30 40 JKEB CC(C)[C@@H]1CC[C@H](C)C[C@H]1C(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21 36377874 FHYUHJYICOJCMI-NKRIJISQSA-N 495.728 6.210 30 40 JKEB COc1cc(Br)cc(/C=N/c2c(Br)cc(O)cc2Br)c1O 38162403 DCVHZLGESRMZQC-NGYBGAFCSA-N 479.950 5.145 30 40 JKEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2Cc2ccc(F)cc2)cc1 55215109 KFQMDZLJPYPBLR-ROBQPBDMSA-N 491.588 5.612 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3c(C)n(C)c4ccccc34)C(=O)N2c2ccc(CC)cc2)cc1 59105195 JXODSMPJKDHGIM-AGJGHCONSA-N 479.649 7.420 30 40 JKEB CC(C)(C)c1ccc(C(=O)/C=C2/SCC(=O)N2Cc2nnc(-c3ccc(Cl)cc3)o2)cc1 96515380 IZHLJKYESSZEON-WSDLNYQXSA-N 467.978 5.487 30 40 JKEB N#Cc1c(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCCC2 102200551 LIZNXKGDCHRCKJ-KKQCZIFWSA-N 491.451 5.104 30 40 JKEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 102627968 ZLDHVEISLBGZKA-JBCNATCCSA-N 456.380 5.760 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 102860225 PZFMEFDKIDOMOU-HOGKFDNTSA-N 483.442 5.349 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1cc([N+](=O)[O-])ccc1C 103715639 FCKNDCOZRIULOO-BIPTWJSYSA-N 492.479 5.068 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 106708473 ZXRINLQWIKBQBP-MOSHPQCFSA-N 488.403 5.958 30 40 JKEB C[Si](C)(C)C#Cc1c2cc3ccccc3cc2c(C#C[Si](C)(C)C)c2cc3ccccc3cc12 196161389 MYKQRRZJBVVBMU-UHFFFAOYSA-N 470.764 8.757 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(F)F)nnc1-c1cc(Br)ccc1O 408543069 NKRZJXIKEHEILF-UHFFFAOYSA-N 495.349 5.268 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(=O)OC(C)C 408601528 KKMQMUXWPXRMIL-UETRGQPKSA-N 468.619 5.860 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)cc1OCc1ccccc1 408748527 DOAXCCMMQXSHEB-WSDLNYQXSA-N 485.392 6.473 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccc(Br)cc3)NC2=O)cc1OCc1ccccc1 408753414 PNVAJPZHIJTOOV-HYARGMPZSA-N 495.398 5.928 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=Nc4cccc(Cl)c4Cl)NC3=O)c2c1 408779043 PRDRXSOMIJDRMC-BKUYFWCQSA-N 487.408 6.836 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2cc(C)n(-c3ccccc3Cl)c2C)C1=O 408780210 VIGRXEOJIWYBRQ-IWIPYMOSSA-N 460.961 5.933 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(C)cc1 408845780 RPXRFMFLUVNQPQ-AREMUKBSSA-N 465.549 5.706 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2c1CCCC2 408855836 FUOGWBJIXLTYFE-ACXHZZMFSA-N 494.538 7.909 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C(=O)NC1=S 408901943 CRKOAXOVIVVGTN-YBFXNURJSA-N 497.403 5.538 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)cc1 408913248 UHCDNPWBWRPKSM-MYKKPKGFSA-N 450.709 6.580 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)c(C)c1 408959787 FXYQMHBPNPMWOX-UCQKPKSFSA-N 458.539 5.472 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1 408967815 XKPUXNRXGPBNDF-WSDLNYQXSA-N 479.489 5.213 30 40 JKEB C#CCOc1c(Cl)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Cl 409047706 QBTMMOBSZXSEPG-UHFFFAOYSA-N 491.330 5.589 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccc(Cl)cc1 409082261 RVKYGBXEYWRXAP-NOPZMTQPSA-N 471.409 7.513 30 40 JKEB C#CCOc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409307536 SVOLUZBCLNVFGL-UHFFFAOYSA-N 465.553 5.398 30 40 JKEB CCOc1ccc(-n2cccc2C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409313154 HUPNCDJONSAJSY-KRWDZBQOSA-N 493.405 5.744 30 40 JKEB C=CCn1c(C)c(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c2ccccc21 409316028 KIEKDTOPYMXMRN-UHFFFAOYSA-N 477.406 5.833 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409406666 YDJAOROWLCBTML-UHFFFAOYSA-N 462.347 5.495 30 40 JKEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c(OC)c1 524730317 FJEFVRJRWIFXLZ-BTMMFNIDSA-N 495.487 5.015 30 40 JKEB biogenic CCOC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 1022397 CBDSXZVKEICECJ-UHFFFAOYSA-N 452.547 5.029 30 40 JKEB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 1203715 LRZACYOTAGWCQB-DFBJGRDBSA-N 465.977 5.606 30 40 JKEB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2577679 DTLOWHYJXQSXDO-UHFFFAOYSA-N 466.740 6.732 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 3098496 GGVWPPCAJOGBRS-NEKDWFFYSA-N 472.629 5.848 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccccc3)CC2=O)N1 3098525 PAAHFZFFABDSMK-JHOBJCJYSA-N 499.651 6.711 30 40 JKEB CCSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccc(Br)cc2)c1C#N 3186179 GWWZSNPZPVYMAY-UHFFFAOYSA-N 452.377 6.056 30 40 JKEB C=CCn1c(SCc2cccc3ccccc23)nc2scc(-c3ccc(C)cc3)c2c1=O 3267818 ZZMRCYNHOFNBJL-UHFFFAOYSA-N 454.620 7.065 30 40 JKEB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2ccccc2Cl)c1 3344638 DIONQUJTBXHDHO-UHFFFAOYSA-N 473.989 5.807 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)nc1 6143141 KQYDEEFYTHABII-KCSSXMTESA-N 456.471 7.157 30 40 JKEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2 6143652 DTBJOKMPLGEHEC-QHCPKHFHSA-N 499.636 5.828 30 40 JKEB O=c1[nH]c2ccccc2cc1/C=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1 6446833 OSUYQHMCYSQOMX-VULFUBBASA-N 470.330 5.347 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(OCC#N)c(OCC)c3)C(=O)N2CC)cc1 8438847 ZLACVJWGZYEKGO-SGXAETBLSA-N 451.548 5.010 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C2CCCCC2)cc1 8451631 MEVJHMTULGFMCU-GTZNUUOLSA-N 450.560 5.751 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 8733589 NOBLJJPDUGFNHA-QFIPXVFZSA-N 481.976 5.409 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CNCCc3c[nH]c4ccc(C)cc34)c3ccccc23)cc1 8757864 RHBCJHIWKXPQJK-ZCUZSRHZSA-N 491.635 5.829 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1 8896441 JDPDTUYTXZBVSU-OAHLLOKOSA-N 498.073 6.811 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 8896700 GOFQLFULRMLLEZ-DQEYMECFSA-N 498.608 5.757 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1 9008445 UEFQFKFXGQHQKK-IBGZPJMESA-N 482.970 5.803 30 40 JKEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OCc3ccccc3Cl)ccc21 9049950 IYDFCNGTVWVXAL-AFPJDJCSSA-N 499.744 6.164 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 9158482 IXXODBPPSKKFFT-DEOSSOPVSA-N 476.960 5.692 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3F)sc2c1 9237109 IPVILHBPQKATNT-HXUWFJFHSA-N 464.474 5.210 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccnc3)C2=O)ccc1OCC#N 9264759 HWSFPBDZOPLPHL-TXLBOVLDSA-N 470.554 5.187 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccs1 9374982 LXEZCXUBSFPYDC-IUKMQXEJSA-N 490.625 5.091 30 40 JKEB Cc1ccccc1NC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3 9450005 NQERMBRVDDWQGY-UHFFFAOYSA-N 498.612 5.235 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCCCC1)[C@@H]2c1ccc(Cl)cc1 9483148 CYONLOZIFNOTMW-HHHXNRCGSA-N 478.036 5.969 30 40 JKEB N#Cc1ccc(/C=N/c2ccc(OC(F)(F)C(F)F)c(/N=C/c3ccc(C#N)cc3)c2)cc1 12589847 RIHFSJPMTAAFRP-AKNSIARISA-N 450.395 6.168 30 40 JKEB CCOc1ccc(NS(=O)(=O)c2cc(/C(O)=N/c3ccc4oc(C)nc4c3)ccc2Cl)cc1 12759692 BEQGMMKGEMFHMD-UHFFFAOYSA-N 485.949 5.625 30 40 JKEB Cc1cc(Cl)ccc1OCc1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1 13016553 YTXYPNBQFWGQBW-UHFFFAOYSA-N 488.038 5.278 30 40 JKEB COc1cccc(-c2cc(-c3cccc4ccccc34)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1 13575966 YGDKDBNZYKWBOT-UHFFFAOYSA-N 490.544 6.903 30 40 JKEB COc1ccc(Br)cc1[C@@H]1Nc2c(ccc3ncccc23)C2=C1C(=O)CC(C)(C)C2 15305088 VHWFMDXKGUXUEJ-DEOSSOPVSA-N 463.375 6.315 30 40 JKEB Clc1ccc([C@H](Nc2ccccc2)[C@@H](N=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 16477240 DWXJOKZTKCSZDM-LQJZCPKCSA-N 487.046 8.772 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1Cl 16805688 DPAQOVMQXXUAHN-QFIPXVFZSA-N 466.896 5.051 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 20763250 OBYCAELZTCSULA-XODNFHPESA-N 493.818 6.757 30 40 JKEB C=CCSc1nnc(-c2ccccc2NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)o1 23997135 QUZMENADHRZAHG-UHFFFAOYSA-N 498.564 5.183 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\CCc1ccccc1 28615359 IWDLACQGFNRPKT-NPGCFZLRSA-N 472.079 6.415 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1Cl 59198203 XJPNWHWWGWNKHS-RIYZIHGNSA-N 496.144 5.827 30 40 JKEB Cc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(C)n1-c1ccccc1 59514420 ILUXQXLSFSBQRG-VUTHCHCSSA-N 474.572 6.212 30 40 JKEB CCOc1cc(/C=N/Nc2ccccc2)cc(Br)c1OCc1ccccc1Cl 59536215 PRRYNRYQNCLUKO-AFUMVMLFSA-N 459.771 6.526 30 40 JKEB CCCCCCCCc1c(O)nc(SCCN(CCC)CCC)n(-c2ccccc2)c1=O 97951454 UBOMJHPOXHTQJI-UHFFFAOYSA-N 459.700 6.055 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N/c1ccc(Cc2nc3ccccc3[nH]2)cc1 100150521 NCFPTHZMACOZBS-HIDJJAHFSA-N 483.597 5.134 30 40 JKEB COc1c2c(cc3c1[C@H](C#C[C@@]1(C)CC[C@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 100746690 DVCAFCGULOZKGX-FLDOWQSXSA-N 490.620 5.199 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 100859864 DMBQCQDTTKTBSE-HZYJKNPPSA-N 480.387 5.614 30 40 JKEB CCCCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 103756505 OEIVZQFBDYLYHZ-JBASAIQMSA-N 469.654 8.272 30 40 JKEB 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C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3cc(C)ccc3C(C)C)cc2)SC1=S 9724373 RIGSOPJHJLZVBA-JJIBRWJFSA-N 467.656 6.354 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1nc2ccccc2s1 14126879 INMHMQAYTKYUFQ-UHFFFAOYSA-N 465.604 5.000 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C\c3ccc(Cl)cc3)cc2)o1)Nc1ccc([N+](=O)[O-])cc1 18163686 FOPAIUJXTZLYQE-MXAYSNPKSA-N 493.932 5.780 30 40 JKEB CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 19848638 JKFCLRGOTYEJLZ-MHZLTWQESA-N 489.612 5.700 30 40 JKEB COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(Br)cc4)c(N)c23)cc1 20149971 KGVGLDZXVMYOLS-UHFFFAOYSA-N 479.359 5.001 30 40 JKEB CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br 23380942 OUWGENJDESQNTD-UHFFFAOYSA-N 495.211 5.311 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NCc1cccnc1 33324456 DBRZPZIWXMNBCI-UHFFFAOYSA-N 451.280 5.155 30 40 JKEB CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2cccc(Oc3ccccc3)c2)s1 36611904 PFJXSVYUFOOZSQ-OAQYLSRUSA-N 496.514 6.409 30 40 JKEB 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COC(=O)[C@@H](C)Oc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385656 XFECWGCJSLWAAM-UNIYSIPVSA-N 477.520 5.039 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(C2CCCCC2)c1NC(=O)COc1ccccc1 2066403 RXPNGIIGCOVUEX-UHFFFAOYSA-N 475.592 7.216 30 40 JKEB C=CCSc1nnc2c(n1)O[C@@H](c1ccc3ccccc3c1)N(C(=O)CC)c1ccccc1-2 2114323 LLFDZBQKVXCUES-VWLOTQADSA-N 454.555 5.804 30 40 JKEB COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21 2348386 USXPEFIPTBHOJD-GIBNYFNHSA-N 468.940 5.274 30 40 JKEB COc1ccc(/C=C/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1 2745040 ZXVLRQGGFVXVOY-OQOHTLQESA-N 468.622 7.294 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)c(Cl)c2)nc2scc(-c3ccc(C)o3)c2c1=O 2890813 FFKWUKNPQCUVKZ-UHFFFAOYSA-N 491.421 6.494 30 40 JKEB Oc1c(I)cccc1/C=N/c1ccc2oc(-c3ccc4ccccc4c3)nc2c1 3085006 HMQOXBLAMHKVRA-VULFUBBASA-N 490.300 6.709 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 3278790 NBKXCKYRWBTQSS-UHFFFAOYSA-N 487.423 5.099 30 40 JKEB Clc1ccc(-c2nc3ccccn3c2/N=C/c2ccc(I)cc2)c(Cl)c1 6460823 XCPWEGZZOCIDPI-WYMPLXKRSA-N 492.147 6.663 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc3nc(N/N=C/c4ccccc4)n(-c4ccccc4)c(=O)c23)C1 8431851 FPRHXMMPPWQUSZ-WKTMJKCCSA-N 456.615 6.044 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)ccc3C)c2C#N)cc1 8441117 XHQYERVIMZAYQN-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8816967 SJEDPLPMCVXCPT-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB CCOC1=C/C(=C2/C=C(Nc3ccc(OCC)cc3)c3c(C)oc(C)c3C(OCC)=C2)C=CC1=O 8838309 QRXHKSWPVFQYHD-MRCUWXFGSA-N 473.569 6.495 30 40 JKEB O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1cc2cc(Br)cc(Br)c2oc1=O 8926156 BJQPRGXUJRZVOB-UTCJRWHESA-N 479.080 5.122 30 40 JKEB COc1ccc(CSc2nc(-c3ccccc3)cc(-c3ccc(C(C)(C)C)cc3)c2C#N)cc1 8965450 YNWHWDKHQMXMCF-UHFFFAOYSA-N 464.634 7.886 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)c2cc(OC)ccc21 8991714 XATFBVKNZWAGSR-RPPGKUMJSA-N 459.929 6.518 30 40 JKEB CCCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 9019073 JJDPRAWZODDGIX-SSEXGKCCSA-N 494.635 7.322 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 9220649 IJKQZXXXCXFSKP-UHFFFAOYSA-N 459.600 5.343 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 9461075 NJOHNMSCCCGEEY-QHCPKHFHSA-N 456.454 5.077 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@@H]2c1ccccc1Cl 9846567 UXFLIHCXUGTRJJ-MUUNZHRXSA-N 457.017 7.199 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C 9993920 VZWYEGCSAUQGMT-XMMPIXPASA-N 476.960 5.611 30 40 JKEB C=CCN(CC=C)C(=O)c1sc2nc(C)c(Cl)c(C)c2c1NC(=O)c1ccc(C)cc1 12447632 WVZMBJSYDNNXLC-UHFFFAOYSA-N 453.995 5.941 30 40 JKEB Cn1c([C@H](C#N)C(=O)c2cc3c(-c4ccccc4)nn(-c4ccccc4)c3s2)nc2ccccc21 12523740 YOQBTWHISQUXPI-OAQYLSRUSA-N 473.561 6.131 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)Cc1cccs1)c1ccccc1N2 12652457 COMVISFDKXTOIF-XGCWNURASA-N 470.550 6.077 30 40 JKEB CC(C)=CCCC1=CC[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)[C@H](C)C1 12660178 UKMPJDQLLGWRHK-BDGUZBFISA-N 483.410 5.486 30 40 JKEB biogenic C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)cc2F)c1 12890590 DVNVWQMZOGLCNR-UHFFFAOYSA-N 492.931 5.260 30 40 JKEB CCOc1ccc2c(c1)SC(=C1C=CC(=NC(=O)c3ccccc3SCC(=O)N(C)C)C=C1)N2 13096262 CZADHIXUMWGTMT-UHFFFAOYSA-N 491.638 5.402 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C#N)C1 14273278 REJJZZFFMJILOJ-CYBMUJFWSA-N 473.425 7.590 30 40 JKEB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1c(COc2ccc(Cl)cc2)n(C)c2ccccc21 17466863 LUUGVTDWHHOKCM-WPWBMXPQSA-N 470.033 5.702 30 40 JKEB O/C(CN1CCN(CCOc2ccccc2Cl)CC1)=N\c1nc(-c2ccc(F)c(F)c2)cs1 23257773 IOYLKWPKXMYKLY-UHFFFAOYSA-N 492.979 5.026 30 40 JKEB C=CCN(C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1)c1nc(-c2ccccc2)cs1 25390373 UYMYLQXSSINNTH-UHFFFAOYSA-N 482.649 7.519 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCc1ccccc1 35656649 SRXLGBVHABILNE-CHNNLWIBSA-N 474.538 5.206 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(C)cc(Br)c4O)c3)nc2c1 38180038 DGPMDQYQHARJSU-NKZWWHGNSA-N 463.375 7.535 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cc(Br)c(O)c(Br)c2)c1O 38182142 XQPQCUUGAVILLJ-FBCYGCLPSA-N 493.977 5.535 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)S/C(=N\c2ccccc2)N1C1CCCCC1 38194937 OYCOHVKNYUFVEB-FFKKSUQSSA-N 468.622 7.202 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 59105703 YSRWHERXIJLVLH-JMIUGGIZSA-N 460.361 6.432 30 40 JKEB C/C(=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)c1ccc2c3c(cccc13)CC2 59417933 BVRSQCVMHPFYGO-XZYGTATASA-N 471.568 6.447 30 40 JKEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Nc1c(Cl)cccc1Cl 84572841 IRWCPZOHTYEVFA-CCVNUDIWSA-N 475.335 6.399 30 40 JKEB CC1(C)[C@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@@]1(C)C(=O)O 100870614 CDDDKEJJDCTFII-ZNAWXXFOSA-N 457.368 5.665 30 40 JKEB CCC1CC(=O)C(=CNc2cc(C(F)(F)F)ccc2Oc2cccc3ccccc23)C(=O)C1 100947142 GPSXNKGMJJWSNM-UHFFFAOYSA-N 453.460 6.905 30 40 JKEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1[C@@H](c1ccc(Br)cc1)C(C#N)C#N 101457253 ZGUIYSFCQMPNJZ-SFTDATJTSA-N 490.386 5.358 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc3ccccc23)cc1 102730349 QBMGQZKYOHEQGA-CZNAVJSXSA-N 464.521 5.255 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1 102861798 IEQPEAWYQZFFMO-HOGKFDNTSA-N 483.678 5.211 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(CC)cc2)cc1C 103143766 PROBMEATZMILPP-NPJIAGGLSA-N 465.590 5.195 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 408533341 QKTBKIFJDJQYRU-WAMJVRJTSA-N 472.997 6.777 30 40 JKEB Cc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N\OC(=O)C(c2ccccc2)c2ccccc2)c(C)c1 408722539 JXNGHVZPFUZXMY-PNOGMODKSA-N 478.548 6.534 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(Cl)cc3Cl)S2)cc(C)c1Br 408765078 ZEPWZPZOZJZXQF-CHHVJCJISA-N 456.192 6.264 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cccc(C(F)(F)F)c3)S2)cc(C)c1Br 408765632 ZCOPTSYPONDJMP-DHDCSXOGSA-N 455.299 5.976 30 40 JKEB CCCCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408877755 WWDULCVXZACVRU-GABVETECSA-N 498.692 8.201 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccc(C)cc1 408909039 BQNHXUAACSQASA-GFVVYQSLSA-N 485.436 7.966 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O 408917217 PEYXCLFBWFKCQK-XDHOZWIPSA-N 490.350 5.235 30 40 JKEB CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)S/C1=N/c1ccc(N2CCCCC2)cc1 408929117 HFGZCQGRGBFQLB-AGGBOBLOSA-N 481.618 5.327 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc4ncccc4c3)c2C)S1 408964455 CLBHTPGMGNFEDQ-OYKKKHCWSA-N 473.001 6.496 30 40 JKEB N#Cc1ccc(COc2ccc(Br)cc2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409048877 XPDKLCJILNAHKR-HIUVJMHLSA-N 498.196 5.614 30 40 JKEB CSc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409079213 IXMKUNWMKNNHTJ-JTOGBTRBSA-N 462.684 7.624 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)C1=O 409108833 YEERXORIVSIKPW-XDHOZWIPSA-N 492.366 5.788 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409147554 MSZMBNSHSNJQET-XQNSMLJCSA-N 467.587 5.384 30 40 JKEB Cc1ccc(C)c(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)c1 409200192 GXVYITRZPWXLKS-FJEPWZHXSA-N 464.443 7.927 30 40 JKEB C#CCOc1c(Br)cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC 409202265 QHNPIBWGTTZOOA-JZNDDVEWSA-N 485.447 6.304 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1ccccc1F 409217547 PWGUBKPUQQSONM-DHRITJCHSA-N 475.301 6.077 30 40 JKEB COc1cc(Br)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1OC 409250360 NIUPZJXVWHKCMR-LZYBPNLTSA-N 467.772 5.320 30 40 JKEB CC[C@H](C)Oc1ccccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409286837 ZWMJXMOTKNVFMQ-SFHVURJKSA-N 467.525 5.878 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)o1 409302708 FEDBEAKUJLRLIW-UHFFFAOYSA-N 484.781 6.386 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409316511 YPSWBBWKXOQARK-UHFFFAOYSA-N 469.166 5.396 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)o1 409330057 JHODEPSFIJQFCI-ODLFYWEKSA-N 456.470 6.243 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C2=C1CCCC2=O 409376909 BUJNJYWTTNRMLN-UHFFFAOYSA-N 488.559 5.277 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccccc2Cl)cc1 1531384105 UXYBWBXAJHAHCW-UXHLAJHPSA-N 465.940 6.178 30 40 JKEB CC(C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385259 ULOUPXISRODMII-VULFUBBASA-N 462.893 5.295 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2cccc(F)c2)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037875552 UGVDWYAIRVRASK-SZUBIPLGSA-N 498.953 7.260 30 40 JKEB COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1Br 682679 AHTIKTYAZWVOGR-QFIPXVFZSA-N 457.368 5.688 30 40 JKEB biogenic COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1 936867 CEGJKINIMSVHDT-QFIPXVFZSA-N 471.344 5.195 30 40 JKEB COc1ccc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl 2067619 QIJTXZNZTJQAAX-LJAQVGFWSA-N 483.995 8.071 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OC(=O)c1cc(F)c(F)cc1Cl 2188266 ZCVAMYLZPOEFCP-XKJRVUDJSA-N 486.927 6.409 30 40 JKEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)c1 2418639 LWMDFUBAXVZWSP-CCVNUDIWSA-N 489.988 5.152 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 3771278 ROMRUYPFXDEUIW-VTNSRFBWSA-N 495.604 6.351 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br 6137225 JUYWNGREHFBBJM-JOCHJYFZSA-N 467.363 5.064 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccccc3C)n2)cc1 6444094 AXCLKPCFIVDWLM-HXUWFJFHSA-N 479.605 6.724 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(Cl)c1 6474130 KULGHKUYGATLHV-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N\c3ccc(F)cc3)NCc3ccccc3)C2=O)cc1 8854670 GKTJSEOEJFHZDA-XMMPIXPASA-N 491.588 5.457 30 40 JKEB O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccccc1OCc1ccc(Cl)cc1 8888395 AXPDIFCUSYIQFN-KKMKTNMSSA-N 462.760 7.001 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 8894094 JBFNYFGDQAHRSX-JOCHJYFZSA-N 474.969 6.295 30 40 JKEB COc1ccc(/C=C/C(=O)c2c(C)nc3ccc(Br)cc3c2-c2ccccc2)cc1 8952326 ASUMDGDXGHHXMR-XNTDXEJSSA-N 458.355 6.877 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(OC)cc3)sc2c1 8973833 KUOUBYSAXIBWCL-NRFANRHFSA-N 476.510 5.080 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2F)no1 9108966 FWMUOVOGQIMFJM-HXUWFJFHSA-N 499.336 5.657 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9122804 HUIIRSHGBURYIH-OAQYLSRUSA-N 480.973 5.761 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4cccc(C)c4)C3=O)n2)cc1 9367635 GIPADPNFDDLEBQ-RMLRFSFXSA-N 467.554 5.346 30 40 JKEB Cc1c(C#N)c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)n(Cc2ccco2)c1C 9670499 RCSFWGRTALFMLI-UHFFFAOYSA-N 473.602 5.046 30 40 JKEB CCCc1nnc(SCc2c(F)cccc2Cl)n1/N=C/c1cc(Br)ccc1O 11903646 UUIFVKGAVDCXOX-AUEPDCJTSA-N 483.794 5.666 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1cccc2ccccc12 12652210 MLLWZZKKFFTCBH-SSEXGKCCSA-N 474.560 6.669 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#Cc3cccs3)c2)c1 12781413 FJJPVUIIVIIOCE-UHFFFAOYSA-N 473.019 5.084 30 40 JKEB Cc1cc(/C=N/Nc2nc3ccccc3s2)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 14408410 VAHCIFJVDPSDDO-JVWAILMASA-N 467.554 6.725 30 40 JKEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1OC 18179680 BLYNKRXGSRMZCK-NRFANRHFSA-N 474.479 5.409 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)/C(=C\c3cccc(Cl)c3Cl)SC1=N2 25264926 VPIQNXCSSWCVBN-ITBUCFEJSA-N 488.823 7.123 30 40 JKEB CCOc1cc(C(=O)Oc2ccn3c2-c2c(nc4ccccc4c2C#N)CC3)cc(OCC)c1OCC 35615829 WCAURUHHPBEZSW-UHFFFAOYSA-N 497.551 5.546 30 40 JKEB Cc1ccc(COc2ccc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)cc2Br)cc1 59105845 NHPWCHZVHVTVJP-LPYMAVHISA-N 497.389 6.367 30 40 JKEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Br)cc(Br)c3O)S2)c1 59426788 BFUUFAVEKNZYTC-CHHVJCJISA-N 482.197 5.426 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(Br)cc1 59475348 WPDGBNXFWRFXEH-UHFFFAOYSA-N 493.224 5.631 30 40 JKEB CC(=O)N(c1nc(/C=C2/COc3ccc(Br)cc3C2=O)cs1)c1ccccc1F 96448543 UCSLDSJXZBNBFY-JYRVWZFOSA-N 473.323 5.388 30 40 JKEB CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 97950431 YEWIJVOWTYFCGA-IGYGKHONSA-N 468.641 7.977 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2 100396248 HLDZKYHYQMLEQJ-LQNQUEJISA-N 475.013 7.221 30 40 JKEB COc1ccc(/C=C/C(=O)C(C(=O)/C=C/c2ccc(OC)cc2)=C2SCCCS2)cc1 101461094 SYOWCQPWVOCCED-VOMDNODZSA-N 452.597 5.650 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)C)cc1 102488024 MTOKZCOSBKTSKA-IUKMQXEJSA-N 460.574 5.320 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102527834 YACHETDBGNSCMC-JBCNATCCSA-N 462.477 5.509 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 102698300 WJDPBAKBMRZRJI-YDJIHCHBSA-N 464.930 5.731 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccccc3F)sc2c1 102864056 STRWNWTVLUBCAL-PGVNHDJNSA-N 462.502 5.580 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102881947 VPRLHVMPHKBKBD-XZIUATRESA-N 453.966 5.238 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102932015 JPMYGHFIMDATLG-YDJIHCHBSA-N 484.961 5.057 30 40 JKEB CN(Cc1ccccc1)/C(=N\C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)C(F)(F)F 105907083 ITRBPRYHNIKXLZ-MYYYXRDXSA-N 453.675 5.575 30 40 JKEB CC(=O)O/N=C(/C)[C@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C 118918371 FVBBCEGWZXAGFB-OCPBPUGASA-N 491.628 5.861 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 250961182 YCLVUVJZYICJHZ-SDAPKCKXSA-N 492.406 5.836 30 40 JKEB Cc1cccc(C(=O)Oc2ccccc2C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 254485801 MFRXTOVHSUSSPN-UHFFFAOYSA-N 493.950 6.127 30 40 JKEB CCCCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CC)C2=C1C(=O)CC(C)(C)C2 408527255 BPEISTKFSYQIIU-UHFFFAOYSA-N 484.080 7.224 30 40 JKEB COc1cc(COc2c(Br)cc(/C=N\O)cc2OC)ccc1OCc1ccccc1 408541388 ZIXKIUNARGGUON-MXAYSNPKSA-N 472.335 5.432 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408620816 KCQORYJBXOHLGK-JLHYYAGUSA-N 482.330 6.231 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(/N=N/c2cccc(C(F)(F)F)c2)ccc1O 408725981 OIJBHCOXPZXXKD-KVKYNOKKSA-N 468.460 6.718 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C)c(C)c3)c2-c2ccccc2)cc1 408740662 CYIDNPMTJBMOGM-PPFNPFNJSA-N 470.616 8.577 30 40 JKEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccc(Cl)cc1Cl 408749789 UIWFNZFZJJFZCO-MKMNVTDBSA-N 475.138 5.490 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1cccc(C)c1 408751242 YFPHFYNIRBCATK-MYKKPKGFSA-N 471.311 5.094 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)cc1 408754431 NITJJLGOHVNWCM-UUYOSTAYSA-N 479.989 5.900 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3C)S2)cc(C)c1Br 408754945 SUTMOOPZSSZJAE-FYJGNVAPSA-N 480.431 6.365 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1c(C)n(Cc2cccc(C)c2)c2ccccc12 408787435 ACAOSJYECCIHSJ-NDEPHWFRSA-N 488.587 6.048 30 40 JKEB C#CCOc1ccc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 408814748 GKMVIRSLGZYYSV-HHHXNRCGSA-N 486.409 6.924 30 40 JKEB Cc1cc(/C=C2\Sc3ccccc3C2=O)cc(C)c1OCc1ccc(Br)cc1 408851751 NMIAUIFHAMWWFL-XKZIYDEJSA-N 451.385 6.974 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1 409093044 YVOLTOCTTIXXHR-DSWROXKMSA-N 481.061 7.564 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1C#N 409108119 VDIKSADNUOKZJX-LGJNPRDNSA-N 496.321 5.048 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1ccccc1 409208906 DDTPMRSKLQEXGI-JFLMPSFJSA-N 481.390 6.233 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(Sc3ccc(C)cc3)cc2)SC1=Nc1ccccc1 409231508 KVVMPZYZOMLKRK-PAPBZEPUSA-N 474.651 6.787 30 40 JKEB CCOc1cc(Br)c(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OCC 409239684 IJNMVWZZUHMOCC-VXLYETTFSA-N 495.826 6.100 30 40 JKEB Cc1ccnc(Sc2oc(/C=N/c3sc4c(c3C#N)CCCC4)cc2Br)n1 409276197 OWFFTWFJWRZTEJ-AUEPDCJTSA-N 459.394 5.854 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2O)cc1C(C)C 409279872 AAZJDHOAIMEYMA-UHFFFAOYSA-N 470.573 5.158 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 409283745 PUFIRCSYUARLRT-UHFFFAOYSA-N 498.465 6.465 30 40 JKEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1cccc(C)c1 409291951 YZTTWIYIUFMDCL-UHFFFAOYSA-N 492.373 5.246 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409299669 RJGOUODQUKFDCT-UHFFFAOYSA-N 457.917 6.133 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1ccc(F)cc1 409303379 HEHAGBBZJZQDKO-UHFFFAOYSA-N 485.559 6.053 30 40 JKEB COc1ccc(Br)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409304828 LDYYKYXDHKUYPA-UHFFFAOYSA-N 474.314 5.463 30 40 JKEB Cc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)c(C)n1-c1ccc(Br)cc1 409333074 BQVDTSZCADERMG-GRXGRPPOSA-N 458.406 5.731 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc(OCC)c1OCC 409334080 SZZDIVWHHRBHIN-RCCKNPSSSA-N 455.601 5.627 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4ccccc4C#N)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409366694 UZAJXCDLYPOJQD-ALQBTCKLSA-N 467.528 7.984 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC 1531292159 ILYWKHKURRPJKL-WYMPLXKRSA-N 478.774 5.054 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 1531384299 FSSXPVOWQZFAIF-KCSSXMTESA-N 472.523 6.088 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385067 SITKAQPTXBCSEN-CVKSISIWSA-N 460.877 5.072 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cc(OC)ccc2OC)cc1 625531 CKOPUXVHYFQLAI-RUZDIDTESA-N 473.525 5.194 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1Cl)C(=O)C[C@H]2c1cccnc1 1440858 GFDSTBDXBOHDKR-HNNXBMFYSA-N 459.771 5.661 30 40 JKEB C=CCN(c1ccccc1N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 2573080 WLHVFPKZYDQKGS-UHFFFAOYSA-N 496.654 5.066 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(Br)cc1 3013396 XUYMQWJTGBEOEZ-MGXYOJEMSA-N 458.406 5.609 30 40 JKEB CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)c2ccccc2Br)C1 3218475 BKEURVPMZVYGPV-UHFFFAOYSA-N 476.348 5.907 30 40 JKEB N#Cc1ccc(COC(=O)c2ccc(-c3ccc(C(=O)OCc4ccc(C#N)cc4)s3)s2)cc1 3458282 GLGGYCBXPITMHZ-UHFFFAOYSA-N 484.558 5.934 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccccc1OCc1ccccc1 4044594 OXPDTYLMKFULLI-SSEXGKCCSA-N 459.589 7.619 30 40 JKEB C/C(=N/Nc1nc(Nc2ccc(Br)cc2)nc(-n2nc(C)cc2C)n1)c1ccccc1 8384954 GRFZKFYLHXCMSR-NTFVMDSBSA-N 477.370 5.016 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N/c1ccc2c(c1)c1ccccc1n2CC 8385917 WJWMTVADDTYTCL-LWPYMBBZSA-N 496.636 5.638 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)ccc1OCc1ccccc1Cl 8820834 ALEISFLWCRKKGN-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 8827771 SEJDLNDCJFHSQE-HSZRJFAPSA-N 456.498 5.810 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3O)nc2c1 8927127 LDPKJWKFISRFBI-AUEPDCJTSA-N 468.263 5.636 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 9065614 WTAIAHGODQPILJ-JOCHJYFZSA-N 476.504 5.974 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Br)cc2)cc1 9085991 BKONXUNWTSKLOX-QFIPXVFZSA-N 494.341 5.249 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9270836 QAKYTHKGRIMYAJ-IBGZPJMESA-N 466.515 5.288 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC 9271315 KKEBYUIQEIMIIP-QFIPXVFZSA-N 490.537 5.306 30 40 JKEB COc1cc(Br)cc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1O 12418318 SNEDDWDWWOOPRJ-AFUMVMLFSA-N 476.334 5.128 30 40 JKEB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(CCC#N)c4)c3N2)cc1 12847206 VMLUZPANTWVIQZ-RTWAWAEBSA-N 453.468 5.560 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)c(C)c2)c1 13121616 GWQRJIFRVGOGDW-UHFFFAOYSA-N 489.424 6.244 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1-c1ccccc1 13134133 CNJVJGWCCYPXGA-KRWDZBQOSA-N 494.576 5.026 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(OC)c3)sc2c1 13549015 WHQSBGJRJMAKAH-NRFANRHFSA-N 460.511 5.243 30 40 JKEB COc1cc([C@@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)cc(OC)c1OC 13567945 SAAQVSHOIKKWDY-KRWDZBQOSA-N 455.938 5.202 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccc(C)cc1 14082366 ZDTINRBKTRGIFB-UHFFFAOYSA-N 496.658 5.287 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N\c1cccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)c1 15773883 BXYXBBQGHBLBFG-IGGWZVJDSA-N 486.402 7.805 30 40 JKEB C[C@H]1CCC[C@H](C)N1N1C(=O)/C(=C\c2ccc(OC(F)F)cc2)S/C1=N\c1ccccc1 15910941 BRXAZULRYFFZAC-QUDBMFIDSA-N 457.546 6.070 30 40 JKEB CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 16637034 SELYLLAXXBCFJO-MZJWZYIUSA-N 486.355 6.687 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 16946272 CWKGLTMQAPCFIT-WRONEBCDSA-N 499.567 6.669 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccc1F)c1c([nH]n(-c3ccccc3)c1=O)N2 18197073 LQLZYLRYFMFIQM-NYHFZMIOSA-N 457.530 5.324 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18199910 MSWVFGPDFHZQBV-JBEBIEQOSA-N 486.420 7.030 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 19798096 HXHNNSXBXVCMTP-NRFANRHFSA-N 491.369 5.135 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc(F)cc1 59137125 KVNFGWWUVQVGOV-JMIUGGIZSA-N 460.361 6.432 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(Cl)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720455 RBXCNJJAYWGRNS-DXRBVMPTSA-N 485.480 8.209 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1 97951332 PYDCWEUEPRYBTD-MHZLTWQESA-N 487.681 7.167 30 40 JKEB N#C[C@@H]1[C@@H](c2cccc(Oc3ccccc3)c2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N12 100673078 YKCQOKWUXZMAJZ-WTGZKXAYSA-N 493.566 6.763 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Br)cc2)cc1 101069793 ZKQKOQMEVGNRFD-ZHHPLPSFSA-N 491.385 5.450 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 102528580 WIBNXVLKGMDJKY-IUKMQXEJSA-N 466.493 5.710 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 102541254 CNVSFZZFVZVOGF-AYWGPLOBSA-N 488.540 5.769 30 40 JKEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCC[C@H](Cc3ccccc3)c3ccco3)C(=O)O[C@@H]1C2 105379767 GOLCHXGJBJEBAJ-DVLMLGDGSA-N 463.618 5.113 30 40 JKEB Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3Br)C(=O)N2CC(C)C)c1 105756969 AVEJSHRQBYPZNQ-DRGFOCDESA-N 474.424 5.374 30 40 JKEB Cc1ccc(COc2ccccc2/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1 110717193 MNZQYIOFRAJDPK-GZFRWTSMSA-N 458.539 5.506 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 118916263 XZKODYJGBRLCAU-MTGCZPSUSA-N 472.572 6.183 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Sc3ccccc3/N=C/c3cccnc3Cl)c2C#N)C1 215724436 MPWWHMPWSGXBFF-NQSIAPAJSA-N 495.073 6.663 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O 408531778 QVKSJBQUOMSRJG-PSYZWBJOSA-N 461.499 5.508 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408590839 IGHJAZRGPGVAAE-LGJNPRDNSA-N 451.866 5.258 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 408612263 USFUMNNZRCSFBI-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1Br 408780185 UWHGPWHUUAECDJ-NTFVMDSBSA-N 496.474 6.136 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1OC 408783977 PUDUOFVGTVPGOD-MIXAMLLLSA-N 460.599 5.881 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1 408861824 AYQJIOGNZJLKOY-WABFXLOQSA-N 486.593 6.828 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)ccc1OC(C)C 408893491 BYXIJKLQZCOWAQ-UHFFFAOYSA-N 467.606 5.322 30 40 JKEB CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408940183 NQBUPFKNYBREJY-QXZZGPAYSA-N 487.441 7.733 30 40 JKEB O=C(Oc1cccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1)c1ccccc1F 408955342 ONZQWWNQOSHVOV-KKMKTNMSSA-N 486.355 6.921 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408960973 KPEBTVLIJMNAPT-MFKUBSTISA-N 488.012 6.552 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cc(Cl)cc(Cl)c2)o1 408975198 IZZZTVNQHUABPV-UHFFFAOYSA-N 485.407 7.654 30 40 JKEB Cc1cc(C)c(COc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2)c(C)c1 408990896 OUUBKOJYEGIDBO-OYKKKHCWSA-N 463.002 6.736 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)S2)cc1 409008159 UTRQUSHAEIROFH-BUVRLJJBSA-N 487.581 5.221 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OCC)c1OCc1ccccc1 409010705 DCSNOUBADVSUGG-OZHVRZOASA-N 495.597 5.381 30 40 JKEB COc1ccc(/C=N/c2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1Br 409047315 MFLJXQABTWYCDS-LSFURLLWSA-N 494.208 6.007 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1Cl 409137130 WMBUQCIPTCGPFG-HXUWFJFHSA-N 474.340 5.037 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C1=O 409172379 GFQWWFNRISBORI-RGVLZGJSSA-N 465.328 5.817 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409216606 JURMYVCFBARMJS-ZVHZXABRSA-N 474.376 5.593 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1ccccc1F 409289099 KVCCEQAELMHXKK-UHFFFAOYSA-N 485.559 6.053 30 40 JKEB C=CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409322207 JHFIPSRTEAMODI-MRXNPFEDSA-N 484.394 5.518 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)Cc2ccccc21 409369407 MQCRCUBGLXMPHK-WOJGMQOQSA-N 484.187 6.613 30 40 JKEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 409408068 OWCDHEKWTFUWGE-WDIJOQRFSA-N 478.379 5.446 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@H]12 2038218773 ODSSDTBFHAYYMD-RCFKROOTSA-N 468.766 8.596 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(OC)c1OC 678617 VTNYSRDXSOOTAY-CHAGWJKLSA-N 490.987 6.345 30 40 JKEB biogenic,in-vitro CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)cc1 2357720 FZMKAYVZTADMCB-UHFFFAOYSA-N 459.981 6.216 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2cc(/N=C/c3ccc(Cl)cc3Cl)c(Cl)cc2Cl)cc1 3074999 YNRBYILZOQIFTH-OPEKNORGSA-N 488.223 7.160 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1 3340798 FYWXOPQNXZWWRX-NHDPSOOVSA-N 469.299 5.727 30 40 JKEB COc1ccc(NC(=O)[C@@H]2CCCCN2/N=C/c2c(Cl)cccc2Cl)cc1OCC(C)C 6134858 AWYOAOULKFKROY-XYGFXTTESA-N 478.420 5.864 30 40 JKEB CCCCCCCCCCCCCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O 8434988 ZEOCANWTNWTFAY-UHFFFAOYSA-N 464.738 9.283 30 40 JKEB Cc1[nH]c2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 8685997 JAEGHSISQRDZBJ-ZMOGYAJESA-N 483.937 5.285 30 40 JKEB C=CCN(C(=O)c1cc(=O)c2ccccc2o1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 8762387 OAOZOGOANKAGBA-UHFFFAOYSA-N 457.338 6.056 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820981 XLDCPXDJJRCRCD-VCHYOVAHSA-N 494.197 6.908 30 40 JKEB C=CCc1ccccc1OCCOc1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O 8984213 VIVOIRNBRWWZHU-XHPQRKPJSA-N 487.646 6.274 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9042340 UZQNLSRBZYNHID-OAQYLSRUSA-N 476.579 5.766 30 40 JKEB N#Cc1c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)sc2c1CCC2 9142314 TXMSXPHQZCJHQR-UHFFFAOYSA-N 456.390 5.151 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)NCCc2cccs2)nnc1-c1ccc(C(C)(C)C)cc1 9700709 ORCJZFWGSZVFBG-QGZVFWFLSA-N 454.665 5.330 30 40 JKEB CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)c1 9850429 AVJUCHLVVJWBCF-MCMRFMRISA-N 495.626 5.316 30 40 JKEB Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccccc1Br 12445187 JXTMYPCHMGYZMM-UHFFFAOYSA-N 462.391 6.040 30 40 JKEB N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O 13574045 MYONQVKSIQDMBG-UHFFFAOYSA-N 455.470 6.298 30 40 JKEB COC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)S/C(=C\c2ccc(OC(F)(F)F)cc2)C1=O 14008899 CZWIORXXJGUAEC-NVNXTCNLSA-N 490.286 6.046 30 40 JKEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2N)c(C)c1 16678403 VNBBLAOFJBWPQZ-UQQQWYQISA-N 452.773 5.193 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CCC)s2)cc1 16741597 MCXXFCCMNBCUPW-NRFANRHFSA-N 477.517 5.051 30 40 JKEB CCOc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18200070 RIMJXYVXUWJJSO-MHECFPHRSA-N 467.525 5.116 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 19892361 DVVNTCYYPQKXNA-XHCCPWGMSA-N 493.575 5.548 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 20058108 VBYYTFZTUAOOMF-DCFHFQCYSA-N 457.570 5.543 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20231151 MUISTFXWLOJXBS-VWLOTQADSA-N 464.606 5.094 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 26456526 DKRLPGAJVJPKQV-IQGLISFBSA-N 473.960 5.637 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1F 33575658 LGRBOFWCDZLBFQ-VYYCAZPPSA-N 456.901 5.446 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(OC)cc2)cc1 44859367 GSRUTRVYTYXLDO-VWLOTQADSA-N 486.572 5.201 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3ccccn3c2=O)SC1=S 97946599 FHPXAUYYQNTWSS-VLGSPTGOSA-N 458.653 5.078 30 40 JKEB C/C(=N\c1cccc2ccc(S(=O)(=O)O)cc12)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100643618 DINJJKQRFFUKEM-OGLMXYFKSA-N 484.533 5.237 30 40 JKEB CCCCCCCCCCCCCCCCCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1 102099202 BXWAGNNCASBCKI-UHFFFAOYSA-N 488.629 7.857 30 40 JKEB O=C1C(Nc2cccc(Cl)c2)=C/C(=N/S(=O)(=O)c2cccc3cccnc23)c2ccccc21 102612513 CCYGIFVACZEQQC-ANYBSYGZSA-N 473.941 5.259 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N 102684836 JSRDAVDOPIOHGL-AFESJLNVSA-N 493.746 6.270 30 40 JKEB CCCCCCCCCCCCCCCc1c(N[C@](C)(CC)[PH](=O)O)c(=O)n(C)n1C 104192265 JRIZPGDZGMBFIZ-DEOSSOPVSA-N 457.640 6.363 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 109105670 RVSXSAISEXFELC-HKWRFOASSA-N 489.399 6.399 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 113833535 HCQUQTFNCBQNKW-LPYMAVHISA-N 473.535 5.451 30 40 JKEB CCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 202446440 KGDQSDPXHKRUGD-UHFFFAOYSA-N 460.152 5.735 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 254797029 GKYIPPSGDCFEDA-PCNTZYQVSA-N 464.352 5.137 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1cccc(F)c1 408594094 FLBRWWRSUSTSBC-CCVNUDIWSA-N 483.337 5.988 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1Cl 408702410 BZLXMQOZBXCYQP-FQEVSTJZSA-N 482.791 6.040 30 40 JKEB CCOc1cc(/C=N/c2ccc(F)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 408733581 KZMOXAFKIUBPIX-MZJWZYIUSA-N 453.922 7.062 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/c1ccccc1Cl)c1sc2ccccc2c1Cl 408734359 XIFAVVOMGSKSBL-WKULSOCRSA-N 476.384 8.331 30 40 JKEB Cc1ccc(/N=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)cc1 408835456 XAEIJGKPWYBJBT-OGLMXYFKSA-N 479.001 6.383 30 40 JKEB CCOc1cc(/C=N\Nc2ccccn2)c(Br)cc1OCc1ccccc1Cl 408859720 YMRSEIUJOHCWSE-MXAYSNPKSA-N 460.759 5.921 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S1 408866948 IOCBRCGDIYPBFY-FMCGGJTJSA-N 459.958 5.991 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 408917030 LBGSLZSWSJIDBN-LICLKQGHSA-N 497.197 6.004 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Cl)cc(Br)c3O)c2C#N)C1 409077435 DUOMVMVITYBDOM-LYORIEDSSA-N 451.817 6.643 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N/c1cccc2ccccc12 409091951 WEGWZAKRGXOWAF-KEBDBYFISA-N 452.089 5.663 30 40 JKEB Cc1ccc(NC(=O)Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cn3)c3ccccc32)cc1 409107979 TXVCZBJNYSPDKG-XKJRVUDJSA-N 451.452 5.448 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 409232174 NKJBCSYMGQCCOY-FYJGNVAPSA-N 492.424 6.756 30 40 JKEB CCN1C(=O)/C(=C/c2ccccc2Sc2ccc(Cl)cc2)S/C1=N/c1ccc(F)cc1 409240140 JTDMMTSTQVNHIY-LSQRUIRXSA-N 469.006 7.254 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1Br 409245839 ZSKQEIPICVOSNU-VGRWEDHJSA-N 477.399 6.389 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)c(O)c(Br)c1 409277349 ARRNMFSKDOMRQL-UHFFFAOYSA-N 494.732 5.813 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)CC)c2ccccc12 409314768 SKMDQBJREMJMQS-INIZCTEOSA-N 465.395 5.919 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)Cc2ccccc21 409369453 NZWYZPCLYFNTIS-RQZCQDPDSA-N 474.181 7.157 30 40 JKEB Cc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 985253 HBARLUBOCMXGNF-SMSORMJASA-N 480.564 5.760 30 40 JKEB C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C(C)(C)C)CC4 1820769 UOWIHDIDSZCTEJ-MRXNPFEDSA-N 464.660 5.914 30 40 JKEB Cc1sc2ncnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2c1C 2087955 LWASGZKAXVMIRP-AWEZNQCLSA-N 470.689 6.123 30 40 JKEB Cc1cc(C)n(-c2nc(N/N=C/C=C/c3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1 2091761 LNZYVNLHPCGNQF-HQUXDSKKSA-N 489.381 5.291 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2/C=C2/Sc3ccccc3C2=O)cc1 3170894 PNTZXMSPWJCRCI-JJIBRWJFSA-N 493.606 5.266 30 40 JKEB CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 4081693 PVGITMOHCCLYPS-URAOTHONSA-N 484.596 6.472 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2C)cc1OC 6444559 JMUZRNSKQDNQKI-DCFHFQCYSA-N 475.585 5.325 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3nc4ccccc4n32)cc1OC 9243198 WAKUULLBTHOPRG-IVCQMTBJSA-N 457.555 5.531 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1CC 9261561 BVZCPGLETPLIRM-JUAGQRJUSA-N 490.379 5.248 30 40 JKEB CCc1cccc(CC)c1-n1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nnc1-c1cccnc1 9634046 PHMXEDMBTZZQOL-FQEVSTJZSA-N 488.642 5.188 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)c2C#N)C1 9727563 PDRDDLLJQJXQBQ-AWEZNQCLSA-N 455.653 5.305 30 40 JKEB CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2cc(C)ccc2C(C)C)c(Cl)c1 9957659 MUYSOCQXOYZCGB-BRJLIKDPSA-N 454.423 5.311 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 9969583 KTXSSNJZFDRZSG-JOCHJYFZSA-N 494.341 5.385 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1 12563972 LQNOXHCEZGOJGQ-BRJLIKDPSA-N 457.437 5.974 30 40 JKEB COc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br 19901242 KEIODEBUAJSKHE-JOCHJYFZSA-N 487.438 5.074 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/C23CC4CC(CC(C4)C2)C3)c1O 22563773 JDHHXIBFEPHVNK-LSHDLFTRSA-N 457.206 5.704 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O 22612077 JPROFWAHEHGDBH-UVHMKAGCSA-N 496.430 5.795 30 40 JKEB COc1cccc(NCc2nnc(SCC(=O)[C@H](C#N)c3nc(C)cs3)n2C2CCCCC2)c1 23968328 YAAAPKCDODEXEE-FQEVSTJZSA-N 496.662 5.138 30 40 JKEB COc1ccc(C(=O)C2=CN(c3ccc(OC(F)(F)F)cc3)c3ccccc3S2(=O)=O)cc1 32984212 IOHVJULFEPRGCO-UHFFFAOYSA-N 475.444 5.244 30 40 JKEB Cc1c(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c2ccccc2n1Cc1ccccc1 59567017 WVNVKEHMBIYBLH-UCQKPKSFSA-N 492.431 7.196 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C4/C(=O)N5c6c4cccc6[C@H](C)CC5(C)C)cc3)sc2c1 100117521 OOAKNBWLLOUSFM-UWBBVWQBSA-N 451.595 7.025 30 40 JKEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)c1 100455286 YXHXUNJHUDXDCQ-AYWGPLOBSA-N 463.917 5.292 30 40 JKEB O=C(c1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1)c1ccc(C2OCCO2)s1 100592384 MIPGGPBHZSTFFT-UHFFFAOYSA-N 464.305 6.081 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102368614 FNLKDPZNCUQNIC-HOGKFDNTSA-N 476.598 5.854 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 102504357 VRYOJCFXSNVOLB-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccccc1 102884431 UBSLJORTDKQHET-NHFXJNLRSA-N 452.279 5.215 30 40 JKEB CN1/C(=C\C=C2/C(=O)c3ccccc3O[C@@H]2/C=C2/Sc3ccccc3N2C)Sc2ccccc21 104584595 SBBNMNFRTZGQEN-MYHKJFELSA-N 482.630 6.724 30 40 JKEB CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC[C@H]2[C@H]3[C@H]4OC(=O)[C@]3(CCC4(C)C)CC[C@]21C 105365796 HYYIFEJGPOPWTL-KGDOJVIISA-N 469.710 7.234 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O 123442036 VBDGTKHVZRWMGC-RIBHHSCCSA-N 462.674 7.204 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 214805503 WVSHKLINLNENPE-YBFXNURJSA-N 498.815 6.847 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)n1CC 408560564 KVFQTHILRCCAOW-UHFFFAOYSA-N 487.695 5.982 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/C3=C[C@H]4C(=O)c5ccccc5C(=O)[C@H]4C=C3)c2C)cc1 408738118 OSLNTVUAQZALRW-SWQOZLMMSA-N 478.548 5.455 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3-c3ccccc3)S2)cc1 408781648 DPCIQSFMEVKJCO-XHPQRKPJSA-N 463.606 6.907 30 40 JKEB C=CCOc1ccc(Cl)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 408879806 FTIPBPUMJVBZHI-UHFFFAOYSA-N 458.901 5.488 30 40 JKEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 408882039 OWUUEABOKWHQEY-WQRHYEAKSA-N 462.752 5.351 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)cc1 408885007 ZQBBFMXISPSPBA-BRJLIKDPSA-N 483.804 5.847 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cc(C)cc(C)c1 408894822 GFXGHIITMBMGIV-UHFFFAOYSA-N 458.554 6.019 30 40 JKEB C=CCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cccc1OC 408909687 DPCMCBHMLKVTDP-VXQSOKKJSA-N 470.594 6.685 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1OC 408912900 RVTUNCATEFKMHH-FSKOJPPJSA-N 486.637 7.239 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1OC 408945108 VWNQKHISZIQCTR-VCFQAFBRSA-N 468.984 6.938 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 409039590 HCNOVQDTTDZXLX-UHFFFAOYSA-N 488.540 5.313 30 40 JKEB Fc1cccc(COc2c(Cl)cc(/C=N/n3c(S)nnc3-c3ccccc3)cc2Cl)c1 409054659 AXOUZBUASMGEHI-RPPGKUMJSA-N 473.360 6.141 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccc(C(=O)OC)cc4)N(C)C3=O)o2)c1 409158434 OOKDYBCOJQWQKZ-UMDPPSHTSA-N 490.537 5.144 30 40 JKEB COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1OCc1ccc(Cl)cc1 409174464 MNBXLJPJLQZIHL-YDZHTSKRSA-N 490.968 6.036 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2cccc(Cl)c2)nnc1-c1ccco1 409193780 LQUSIAFTHAENDC-YDZHTSKRSA-N 453.911 6.021 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/c2ccc(C)c(Cl)c2)c1 409211019 KDSBRVAHZFQJQJ-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 409230230 XPTBOYYRQNSNLZ-WOJGMQOQSA-N 463.784 5.867 30 40 JKEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 409290665 ACUYJGARBUGOGX-UHFFFAOYSA-N 478.774 5.096 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC#N 409300614 XLCJRWYBDJYUTE-UHFFFAOYSA-N 484.899 5.256 30 40 JKEB C=CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC 409317058 OKEMLXUWJNQHJL-UHFFFAOYSA-N 496.405 5.662 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OC 409346217 MYQSBNHWMJULPQ-UYRXBGFRSA-N 456.545 5.136 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)c2C)cc1Cl 409380965 CHSJEBNZDCUWPQ-FJEPWZHXSA-N 469.928 7.791 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)c2C)c1 409381475 UOJGTUZHXLSSGV-KBVAKVRCSA-N 493.519 7.006 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531128437 UXEUEHCDTNKOQW-MXAYSNPKSA-N 472.770 5.004 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccccc1 681744 QGTUTWVBNRBCJB-MMTVBGGISA-N 467.525 5.905 30 40 JKEB C=CCn1nc(-c2ccccc2Br)nc1SCC(=O)Nc1cc(Cl)ccc1OC 925455 XVJFHNHSOCHQMX-UHFFFAOYSA-N 493.814 5.286 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@H]1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N 1087306 IEXJNNDNKAKNEW-RTWAWAEBSA-N 480.380 5.903 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)sc2c1CCCC2 2062611 LLCBKVMRFFPLKM-CVKSISIWSA-N 464.543 5.759 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 2151534 MCLQZSMWTWTHNM-DEOSSOPVSA-N 489.402 6.658 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O 2240801 OIZBHCABONWEMO-BHGWPJFGSA-N 495.439 5.309 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccncc1 2438314 VWMQJWSCZKOACM-UHFFFAOYSA-N 471.542 5.165 30 40 JKEB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3373010 MJYPDQOKQDWJGQ-ZZXKWVIFSA-N 483.311 5.521 30 40 JKEB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C#N)nnc2-c2ccccc2)cc1C 3445420 OSJZXMOHNKYTFX-IBGZPJMESA-N 453.571 5.542 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc4ccccc34)c2C#N)cc1 8441144 RIBUHDGRYAXHLY-UHFFFAOYSA-N 485.612 7.480 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)ccc1OCc1ccc(Cl)cc1 8820871 AECACWGHNQCEDB-XKZIYDEJSA-N 468.937 5.958 30 40 JKEB O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 8888463 ZMUXFUUPQAJLRB-XBXARRHUSA-N 472.677 7.749 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 8986534 LDHPDNDMFBVXGY-WRHNGFHOSA-N 491.418 7.304 30 40 JKEB CC1(C)Cc2c(sc3nc(N/N=C/c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)CO1 9067522 CYORDTZFYJFVNX-LGJNPRDNSA-N 464.978 5.398 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccccc3F)sc2c1 9271415 XEGCEMKAJBUOKP-NRFANRHFSA-N 462.502 5.737 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1)c1ccc(Cl)cc1Cl 9280163 ZVWAOHUGHBSCBP-KIBLKLHPSA-N 454.140 7.009 30 40 JKEB CC[C@@H](C)c1ccccc1OCCCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21 9425296 FELZZOSWRXAIJO-FRDWBBKPSA-N 482.653 7.680 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(Cl)cc1 9478448 SYJHNDAAWCFATB-UHFFFAOYSA-N 487.334 6.188 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1 9968660 BLBIGJUEVKSAJW-SIBVEZHUSA-N 459.387 6.737 30 40 JKEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2c(F)cccc2Cl)C3=O)cc(OC)c1OC 11868757 DJIRXQIYKNYIBY-NDENLUEZSA-N 484.863 5.340 30 40 JKEB C[C@]12c3ccc([N+](=O)[O-])cc3C=CN1[C@H](C#N)[C@H](c1ccccc1)[C@]2(C#N)C(=O)c1ccccc1 12371956 LCZUAMPIOIDLKO-QEFMBMMRSA-N 460.493 5.179 30 40 JKEB CSC1=N/C(=N\c2cccc(C)c2)C2(CCCCC2)N1c1ccc(I)cc1 12462708 KBSLJHIVOXWBBR-GFMRDNFCSA-N 489.426 6.572 30 40 JKEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/Nc3ccccc3C(=O)O)=C2N2CCOCC2)cc1 12580486 PDCLYOFGSWCJDW-MFQKMQHYSA-N 474.605 5.092 30 40 JKEB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cccc(C#Cc2ccccn2)c1 12639323 MRSXWBWSCQZDPN-UHFFFAOYSA-N 459.958 5.731 30 40 JKEB Cc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 13514287 SBIBZQCTEMCDSI-CCVNUDIWSA-N 454.921 5.263 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cccc([N+](=O)[O-])c3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 15946439 OVFGHGVVUYDXFH-CTOFZRSPSA-N 491.613 6.819 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1c(O)nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 17155938 GEMZEKRBCDJGAL-IBGZPJMESA-N 478.505 5.086 30 40 JKEB C=C[C@@H](C)[C@]1(CCCOCc2ccccc2)C(=S)N2CCC3(C[C@@]24CCC[C@@H]14)OCCO3 17190970 IQQSFMMVNDTVMW-UFUIAINPSA-N 455.664 5.511 30 40 JKEB COc1ccccc1CN/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 20761511 SFFHFQGIASFWRJ-LGJNPRDNSA-N 489.797 5.822 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)Nc1ccccc1Cl 21722046 LVFFDLKEXINXMP-RUZDIDTESA-N 463.990 6.021 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(C)cc(Br)c4O)cc3)nc2c1 22572013 IOBKROATPTUXDB-NKZWWHGNSA-N 463.375 7.535 30 40 JKEB CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 38141326 HLWMCPSTLLDCQY-UQQQWYQISA-N 471.174 9.234 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc(C)c1-c1ccc2cc(OC)ccc2c1 38178080 BMEDKNYYXHUTOS-MZJWZYIUSA-N 490.537 6.426 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(Cl)cc3Cl)C(=O)N2c2ccc(CC)cc2)cc1 59104694 MNPUKFLABJRVLL-RYJLTYISSA-N 481.448 7.927 30 40 JKEB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(/N=C/c4ccc(Cl)cc4)cc3s2)c1 59483430 CZBWQVHHNZPGSU-LGJNPRDNSA-N 498.029 6.448 30 40 JKEB C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)\c1ccccc1OCc1ccccc1 59514519 VXMIXIYXKUBINO-TURZUDJPSA-N 465.561 5.240 30 40 JKEB Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3Br)C(=O)N2C2CC2)c(C)c1 89612179 KWDDJNLVOUBTPQ-YPYXJLKGSA-N 472.408 5.189 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1cccc(C(=O)O)c1 100309689 GSDSUGQVWJDDHF-RJRBAZHUSA-N 462.502 5.337 30 40 JKEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1Cl 101069908 MBRYCFZYXWCYQI-JBCNATCCSA-N 482.761 6.037 30 40 JKEB O=C(/N=C1\c2ccccc2CN1c1cc(Cl)cc(Cl)c1)Nc1ccc(Cl)c(Cl)c1 103458856 ARVNDJNXKLUBIF-NHFJDJAPSA-N 465.167 7.299 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCC(=O)O 103583638 RRAYEALISCMOPB-ZBNITPKASA-N 466.559 5.095 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc(Br)ccc1O 104376671 ABIPBTUKTPGTJE-NHFJDJAPSA-N 498.575 7.434 30 40 JKEB CCC[C@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@@]1(O)C#Cc1ccccc1 106587195 BKJQDSATKUPWJM-KRCBVYEFSA-N 455.598 5.679 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(CC)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260565084 GSEIPDGBZCXGEF-XLMOQGBUSA-N 461.675 7.121 30 40 JKEB C=CCOc1ccccc1/C=C1\SC(=O)N(Cc2ccc(I)cc2)C1=O 408535841 XEDNMQVOEVTJHK-PDGQHHTCSA-N 477.323 5.093 30 40 JKEB Cc1cc(C)c(COc2ccc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)cc2)c(C)c1 408739206 TYLYFUWQTOROLY-MXAYSNPKSA-N 477.029 7.044 30 40 JKEB Cc1ccc(C)n1-c1ccc(/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1 408816810 UPHCKCFQTUZINU-WGARJPEWSA-N 485.834 8.005 30 40 JKEB Cc1cccc(C)c1N=C1S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C(=O)N1C 408960879 PEAWOKDJTRFFKJ-QAAICXCNSA-N 472.566 5.814 30 40 JKEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1cccc2ccccc12 408977058 CPMSGDORTCTUEE-UHFFFAOYSA-N 457.533 6.610 30 40 JKEB CCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1OC 408988928 SEKHXNISEBHHJD-ZTKZIYFRSA-N 471.626 7.501 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C1=O 408999535 DDZHMPYEABWQJZ-STZFKDTASA-N 492.509 5.407 30 40 JKEB CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)c1 409064009 BEHCAIQYSCLVRO-UHFFFAOYSA-N 479.617 5.636 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)c1 409088684 XJCMBVQUSOEBRI-ZNUIVASASA-N 460.599 6.958 30 40 JKEB COc1ccc(/N=C2/S[C@@H](Cc3ccc(OCc4ccccc4F)cc3)C(=O)N2C)cc1 409147192 WRVJXJDMCDQWLD-UQWHDRFCSA-N 450.535 5.217 30 40 JKEB Cc1cc(/N=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)ccc1I 409238406 ZMSNKCBIVZKNIY-VULFUBBASA-N 468.313 6.492 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)cc1 409320871 FSVYOKIMDVITCB-INIZCTEOSA-N 456.384 5.561 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OC 409333720 VKDCEFVVMQILHI-CPNJWEJPSA-N 490.444 5.991 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C 409362741 SROOQHCLOBNIQW-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1)Nc1ccc(F)cc1 409403933 NSTXGDCSYUKSPM-UHFFFAOYSA-N 492.510 5.102 30 40 JKEB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccccc3)S2)cc1 710474 OYNKIOHSCFSAEM-JIDDHEAESA-N 487.581 5.024 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Cl)c1O 720486 ZPTAUJDATJAHKY-PWECECGKSA-N 481.379 6.687 30 40 JKEB CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 729481 HHLNXRDAXAVAFQ-ACSYHNTCSA-N 484.596 6.254 30 40 JKEB CC(C)(C)c1ccc2c(c1)[C@@](O)(C#Cc1ccccc1)c1ccccc1[C@]2(O)C#Cc1ccccc1 1564309 LWUZJNVYLHZNBG-KKLWWLSJSA-N 468.596 5.873 30 40 JKEB Cc1ccccc1-c1nc2cc(/N=C/c3cc(Br)cc(Br)c3O)ccc2o1 3083342 UMRGCPKIMULKCC-BHGWPJFGSA-N 486.163 6.784 30 40 JKEB Cc1c(Cl)c(C)c(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c(O)c1Br 3114329 YQTINDIOVJIGMM-OPEKNORGSA-N 471.807 7.452 30 40 JKEB N#CC1(C#N)[C@@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 3176660 KEHZWXHAWZOJNM-DSNGMDLFSA-N 480.365 5.733 30 40 JKEB CCn1c2ccccc2c2cc(/C=N/c3ccc(S(=O)(=O)Nc4c(C)cc(C)cc4C)cc3)ccc21 6058705 CPRVUCSNXXENNI-ZCTHSVRISA-N 495.648 7.291 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(C)c(C)c1 8426782 WTIZFNJKPRTICQ-HOPLIYESSA-N 481.952 5.452 30 40 JKEB COc1cc(OC)c(/C=C2/S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1Br 8452297 CJRHXHCEFURVKM-LQXBYAEFSA-N 461.381 5.317 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)ccc21 8779879 GRUSXSPAVBLOMM-GDLZYMKVSA-N 496.651 6.904 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 8817078 IIKHXSNVVTYXTO-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9240493 QHTFBGCCBJCSOC-LJQANCHMSA-N 493.522 5.058 30 40 JKEB O=C1C(=Cc2cc(OCc3cccc4ccccc34)ccc2Br)C(=O)c2ccccc21 9322977 IAQINRMOXVBRSN-UHFFFAOYSA-N 469.334 6.644 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9437303 MWMDJFFFGQZNAY-RUZDIDTESA-N 456.542 5.203 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2c1ccco1 9483338 PIZJJMDPLGFPRX-SANMLTNESA-N 475.976 6.188 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OC 9731349 KBOVCFONSPJBSD-UHFFFAOYSA-N 479.661 6.580 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 9849840 PDZRPHXMWVAHQW-QTEAAIINSA-N 467.953 5.640 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3c(F)cccc3Cl)C4=O)c2c1 11868917 MWQYNAOQCJDKDO-CFRMEGHHSA-N 492.886 6.768 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccccc2SCc2ccccc2)sc2c(O)cc(=O)[nH]c12 13568728 ZXKXJXNGMODNCC-UHFFFAOYSA-N 479.608 5.190 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14117728 PRJCCPXKYSAQCB-UHFFFAOYSA-N 491.642 5.514 30 40 JKEB O=C(/C=C\c1ccc(OCCCOc2ccc(/C=C\C(=O)c3ccccc3)cc2)cc1)c1ccccc1 17216289 PGRWJZWSBPJOHK-IDUDEYGOSA-N 488.583 7.327 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 27987732 OFMZPPOKISLSNG-HHHXNRCGSA-N 485.540 5.311 30 40 JKEB N#Cc1ccccc1NC(=O)c1oc2ccc(F)cc2c1-c1cc(C#N)c(=O)n(C2CCCCC2)c1 32913478 MGZIJZSMIURYAQ-UHFFFAOYSA-N 480.499 5.901 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(OC(F)(F)F)c1)Nc1ccccc1N2 34871123 JHNCCUATCNKAHW-BVZFJXPGSA-N 450.460 6.565 30 40 JKEB CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccccc4)cs3)cc2)cc1 59193611 YJUNSIYYVMNMRP-OGLMXYFKSA-N 455.583 6.773 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3ccc([N+](=O)[O-])cc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 59463794 ACIBIXURAVQCSY-AFUMVMLFSA-N 458.499 6.661 30 40 JKEB O=C(Oc1ccc(/C=N/c2cccc(Br)c2)cc1)c1sc2ccccc2c1Cl 59500702 AVFWHYGVPBYBJQ-DHRITJCHSA-N 470.775 7.287 30 40 JKEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1 97983893 VALPSUHLGOLWKN-AWEZNQCLSA-N 499.251 6.849 30 40 JKEB CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C\C=C\c2ccccc2)cc1 100010133 IFMDLEXQMACTLP-IGTPHTRBSA-N 460.770 9.962 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)NCCCOC[C@@H](COC)OC)cc1 100282509 QPXNGDRQYYDMPG-XMMPIXPASA-N 452.636 5.396 30 40 JKEB CCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 100611977 SGYJSKNZLWYOIF-OAHLLOKOSA-N 459.270 5.799 30 40 JKEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)cc1Cl 101650245 DRTQOJQNCAIEOY-CDTGLVORSA-N 456.782 5.545 30 40 JKEB CCOc1ccc(/N=C2\S/C(=C\c3c(C)[nH]c4ccccc34)C(=O)N2C2CCCCC2)cc1 103686992 CMGXBKKQCIDHAC-WAMJVRJTSA-N 459.615 6.812 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2)C1=O 214185003 PSHXPQKCDBLGBF-WOJGMQOQSA-N 464.768 5.904 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1O 408529041 GPQFLZSSJHFOQU-DHDCSXOGSA-N 453.745 5.098 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N\c3ccccc3I)c3ccccc32)c1 408544746 XCRPLRWXCFPXQB-WGARJPEWSA-N 494.332 5.831 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 408673786 VICFOTPEGSEUKT-UHFFFAOYSA-N 499.449 7.109 30 40 JKEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccccc2Cl)ccc1O 408720845 FMRCVABLJVPSSK-BHGWPJFGSA-N 456.727 5.882 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(C)c2)c(Cl)c1 408791006 ZXOJSLDNEWYTCS-VWLOTQADSA-N 485.967 5.969 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408890607 WJCXYGCRCVCLMX-JCMHNJIXSA-N 478.957 5.850 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1F 408937272 NQWJVGJNAQCSLO-CFRMEGHHSA-N 454.414 5.066 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc4ccccc34)c(Cl)c2)c([N+](=O)[O-])c1 408945767 XGTJGKBCHWPRLP-WGARJPEWSA-N 476.876 6.335 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12 408963498 ZTHFKHOUWAOGDF-MFKUBSTISA-N 499.523 6.358 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(C)cc2C)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc([N+](=O)[O-])cc1 408974683 GRNBDSCMZBRAMQ-WPWMEQJKSA-N 487.541 6.746 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc1Cl 409019003 ZZHPCHITRPNEHO-RGVUVNHFSA-N 455.794 6.716 30 40 JKEB CC1=NN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C(=O)/C1=C/c1c(C)[nH]c2c(C)cccc12 409033268 KNRMXWBVRVCMEL-NTUHNPAUSA-N 469.360 6.166 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)ccc1OCc1ccc(Br)cc1 409085947 XPWGDCXVTYMIII-MOSHPQCFSA-N 468.734 6.026 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O 409096458 LDCUXORUMQZXAF-BGTPXQLESA-N 497.705 6.242 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2ccccc2OCc2ccc(I)cc2)nc1 409106197 MTTUSPATAVMYOF-KBKYJPHKSA-N 497.258 5.730 30 40 JKEB Cc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccc(Cl)cc2)c1 409123589 HJCJLLCKNBGDEQ-UHFFFAOYSA-N 493.950 6.127 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409214313 SJPIHTYDSJQOPV-CCVNUDIWSA-N 458.436 7.172 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)c(C)c1 409217091 RLQJOHPVXVXPLP-KVSWJAHQSA-N 475.803 7.340 30 40 JKEB O=C(COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1)Nc1ccccc1Cl 409256956 OLPNOCKHPYZLLY-UHFFFAOYSA-N 477.944 5.486 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)cc1 409289457 GKWBUHAYZINRMX-UHFFFAOYSA-N 469.541 5.763 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OC(C)C 409299834 VSKGVVIYIRBGDR-UHFFFAOYSA-N 459.590 5.851 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc12 409300815 AIQKOIUGETUYLZ-UHFFFAOYSA-N 479.923 6.507 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c(Cl)c1 409301098 ZMPMRSNTXYFTPR-UHFFFAOYSA-N 462.775 5.428 30 40 JKEB CCOc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409323889 PXFSRSZBUSOPMK-UHFFFAOYSA-N 454.368 5.488 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Cl)c1 409330494 ATJYYJBLBHPGAL-CQSZACIVSA-N 476.802 5.995 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1cccc(F)c1 409334686 IAWCZLVNZPLFLL-HXMYAVBKSA-N 454.548 5.678 30 40 JKEB C[C@@H](C1=C(c2c(N)ccc3ccccc23)CC(C)(C)CC1=O)c1ccc(-c2cccc(C(=O)O)c2)o1 409336817 WIWVWERNXZBSGK-GOSISDBHSA-N 479.576 7.327 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 409360897 NXYSBCKZUKLFKD-UHFFFAOYSA-N 456.612 5.330 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc3c(c1)oc1ccccc13)C2=O 3195424 HNTJYAMBFHFRMH-UHFFFAOYSA-N 497.591 7.684 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C 8772004 ZKGLTWLCZPWAAF-IBGZPJMESA-N 494.569 5.220 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccccc3)sc2c1 8919482 ZJXVULKFQRSZCQ-NRFANRHFSA-N 460.511 5.379 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 9043408 UYSDIKODMBVXIQ-NRFANRHFSA-N 460.942 6.041 30 40 JKEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCc4ccc(F)cc4)nnc3c2CO1 9448078 RKKXRNHTKQGCQW-UHFFFAOYSA-N 459.550 5.627 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccnc3)cc2)c1 9460935 CQHPUFQAHCGOAJ-MHZLTWQESA-N 491.547 5.143 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 9461074 NJOHNMSCCCGEEY-HSZRJFAPSA-N 456.454 5.077 30 40 JKEB C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9492341 LTEOBLMDDHKLRV-OAQYLSRUSA-N 499.640 5.042 30 40 JKEB COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1OC 9504966 AJJBNEMSLBQOOG-AREMUKBSSA-N 476.573 5.265 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9506991 AIIVVNQQPMPVBN-XMMPIXPASA-N 474.557 5.852 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccc(C)cc23)cc1 12524477 IDGKSIQYHUMOAG-DHRITJCHSA-N 450.801 6.057 30 40 JKEB C/C(=N\OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)c1cc2ccccc2o1 12531747 VQIISOBYCODAAP-JVWAILMASA-N 450.947 6.617 30 40 JKEB COc1ccc(OC)c(-c2cs/c(=N\c3c(C)cccc3C)n2/N=C/c2ccccc2F)c1 12659912 PHJQJOAXFRUYHN-HYINGMNUSA-N 461.562 6.104 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)sc2c1CCCC2 13109338 VRTYDTFRWHLFOT-UHFFFAOYSA-N 482.565 5.147 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)NCc2cccs2)c1 13118092 DHXPLPPIPATQLL-UHFFFAOYSA-N 480.533 5.078 30 40 JKEB N#Cc1c(/C=C/c2ccc(C(=O)O)cc2)cc(-c2ccc(Br)cc2)n2c1nc1ccccc12 13138099 LIRRHMLVPXQXGT-JXMROGBWSA-N 494.348 6.657 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14117827 SQKZRRPWXGNIKR-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)C34CC5CC(CC(C5)C3)C4)c2C#N)C1 32124747 FMGHLSIBNLIKBY-IGLNGXFKSA-N 454.636 5.469 30 40 JKEB NC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 33625317 XFOKRDRCPQLPDE-QFVKKHJYSA-N 463.946 5.013 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 33930717 QCZJTGCLIZURTA-TUZCJGOLSA-N 493.575 5.546 30 40 JKEB CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N/c1ccc(C(=O)O)cc1 35657166 SDDFSPNIIOLXRG-SQCNAQSASA-N 466.603 5.919 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(F)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720521 ZIJQEFCZDSWSON-DXRBVMPTSA-N 469.025 7.695 30 40 JKEB C=CCc1cccc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1O 95682010 JDGIBVVBBJTRHQ-UHFFFAOYSA-N 490.384 5.323 30 40 JKEB C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(OC)c3c(=O)c(-c4ccc(OC)cc4)coc3c21 96115973 SHXLWQGEXCENOJ-NRFANRHFSA-N 498.531 5.873 30 40 JKEB biogenic COc1ccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1OC 100162479 GKLZSMHQDILWPY-VULFUBBASA-N 479.945 6.807 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc4ccccc34)N(C3CCCCC3)C2=O)Sc2ccccc21 100201918 YIAUDDMEHCFDDO-BZUZNSEFSA-N 485.678 7.537 30 40 JKEB CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cc(C)ccc3C)C(=O)c3ccccc32)cc1 100822315 IESRZFXQPKDBKY-COOPMVRXSA-N 460.555 5.072 30 40 JKEB C[C@H]1[C@@H]2C[C@H](C/C2=C2C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])/[C@@H]3C[C@@H]/2C(C)(C)[C@H]3C)C1(C)C 101992429 URLXFCSQYNJUIV-XBWWPHADSA-N 466.582 6.582 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC 105829855 UGKIAVKETCXRML-PYCFMQQDSA-N 464.562 5.491 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 108284634 DZGQZRJZRYWEKB-UXHLAJHPSA-N 476.536 5.140 30 40 JKEB Cc1ccc(NC(=O)[C@@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)cc1C 215724709 SUZUZVLOEAFHLB-IAEWTUJKSA-N 486.040 7.575 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408595746 NCEYUEWQMKDNGH-LQKURTRISA-N 457.486 5.333 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1C 408603601 BWGZYUFCPZLICD-UHFFFAOYSA-N 490.033 6.459 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 408674179 YUIRYEPVXNQFEH-AWNIVKPZSA-N 457.353 6.876 30 40 JKEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccccc3)c2C)S1 408779930 NTAVWJGQIPRCEG-BKUYFWCQSA-N 466.404 6.057 30 40 JKEB CCOC(=O)c1c(/N=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)sc2c1CCCC2 408818980 ZMQJBQGJOURNSX-WKULSOCRSA-N 477.029 7.211 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccc(F)cc1 408861329 CCTIPPRBRKRTJM-FMCGGJTJSA-N 482.964 6.267 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1 408911003 INTOCWJNUUUWAV-UVUXTFCJSA-N 456.611 6.631 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408936558 GOSYNJXIMSEYBB-DDEBHVINSA-N 483.409 7.038 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C1=N\c1ccc(OC)cc1 408937913 RCTKDIYZHCBZHO-SHSCQTOKSA-N 452.507 5.345 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)C1=O 408999155 SSZXSARSQAYQTN-JLPGSUDCSA-N 472.610 6.255 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC#N)c(OCC)c2)C1=O 409002074 LYTUMGQZTWDGGJ-RGEXLXHISA-N 484.961 5.185 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3ccc(Sc4ccc(Cl)cc4)cc3)cc2)cc1 409066307 BOMITKLVFMSVNB-WPWMEQJKSA-N 477.010 8.301 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OCc1cccc(F)c1 409084843 XQNLSIRYFJXIBQ-MOSHPQCFSA-N 452.279 5.512 30 40 JKEB Cc1ccc(/N=C\c2cc(Br)cc(I)c2O)c(Br)c1 409103476 BTLACEDPAKXSPW-WSVATBPTSA-N 494.952 5.581 30 40 JKEB C=CCOc1c(I)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OC 409117490 OAYYOIAPWDRLGT-WQRHYEAKSA-N 489.353 5.408 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)S/C1=N/c1ccccc1 409169554 QUGKIGXSDWVDHF-NQTPETEBSA-N 474.582 6.526 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1/C=N/c1ccc(Oc2ccccc2)cc1 409208483 GGSNPWNWPHEDHP-OCSSWDANSA-N 478.426 7.949 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409212936 RVCJGKOECJPRLH-CCVNUDIWSA-N 471.384 6.777 30 40 JKEB Fc1cccc(COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Br)c1 409216456 LHBRXRWBTHUVKB-STBIYBPSSA-N 476.345 7.710 30 40 JKEB CCCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OCC 409217002 QOQVNFWDGAKVBU-YZSQISJMSA-N 454.364 7.180 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409231942 GKLSZUAYQDBXOB-DSTPSKMHSA-N 469.610 6.494 30 40 JKEB CC(C)OC(=O)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409289635 OAYCKVJZRBFTFG-UHFFFAOYSA-N 481.980 5.310 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1c[nH]c2ccccc12 409296340 QQKHYFOJGBZHIE-UHFFFAOYSA-N 483.325 5.936 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)ccc1OCc1cccc(F)c1 409337636 WNCJVJRBULBIOE-XRSHBMEUSA-N 483.590 5.635 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1531303826 SHQVRXDVLVATFC-ZOCVZFIWSA-N 463.719 5.116 30 40 JKEB CCOC(=O)[C@@H](Cc1ccc(/N=C/c2cccc3ccccc23)cc1)N1C(=O)c2ccccc2C1=O 825162 OQMQDKZLBDFJBD-IFSBUVSJSA-N 476.532 5.361 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 1265007 UYNLBSAUSBZMFX-VHAJSEAWSA-N 460.515 5.068 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)cc1 1443990 WPCUSFXGEDAKOT-FSJBWODESA-N 452.264 5.925 30 40 JKEB Cc1sc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(C#N)c1-c1ccccc1 2108048 OVZXMMYENRKUAQ-UHFFFAOYSA-N 489.556 6.791 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2c2nc(-c3ccccc3)cs2)cc1 3073419 OQVFPMXQDOMWMA-JOCHJYFZSA-N 458.583 5.903 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1 3100909 NMFNLJSQUSRLMY-FLUNURKVSA-N 472.288 5.601 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2)c1O 3139234 LADZHCWZPOCEOK-DHRITJCHSA-N 451.320 6.421 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1CCc1ccccc1 4089401 FUTSXVGHDMOCOV-CNPBBGJZSA-N 492.069 6.865 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)c2C#N)cc1 6246490 AUWAAYXMBIEPOV-UHFFFAOYSA-N 494.576 6.543 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(OC(=O)c2cccc(Br)c2)cc1 6473684 BRRFMXGFQKLADO-MOSHPQCFSA-N 479.355 5.560 30 40 JKEB Cc1ccc(/C=C\c2cc(/C=C/c3ccc(C)cc3)nc(SCc3cccc(Cl)c3)c2C#N)cc1 8763274 KSNRUFPVUWCLII-QUDUTFMFSA-N 493.075 8.857 30 40 JKEB COc1ccc(CCN/C(=N/C(=O)c2ccccc2)[C@@H](C)c2ccc(CC(C)C)cc2)cc1OC 8917788 RMRBOHCAKQFYER-QFIPXVFZSA-N 472.629 6.077 30 40 JKEB biogenic COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)c1 8996550 AIZNHPHJRYDSIJ-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)NCc1ccco1)c1ccccc1N2 9264304 DVLQBFWTOPYXQS-WTYVLRPYSA-N 479.536 6.156 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9282474 ZSIXOBZLAREQTG-VWLOTQADSA-N 456.542 5.210 30 40 JKEB CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(C)cc1)C2 9805273 CHUUUARDBSYSGD-RCRUUEGKSA-N 452.598 7.153 30 40 JKEB Cc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 9846485 WVAFOBARHGFMOD-SBGXGKRISA-N 461.562 5.337 30 40 JKEB N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 13150135 ZCXOOPUKBPDGRX-UHFFFAOYSA-N 477.977 6.062 30 40 JKEB CCCCc1ccc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1 13574723 HOPWXMPIXRCCBC-WYMLVPIESA-N 461.612 6.431 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccc(Br)cc1 14081381 XIRIZDZODAJECH-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB COc1ccc([C@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4ccc(C)cc4C)N32)cc1 14092637 XTKZAOOXMAIIIM-JEOYLNJVSA-N 478.474 5.591 30 40 JKEB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1 14738887 MNSPSVAYNRLWDX-UHFFFAOYSA-N 477.520 5.504 30 40 JKEB O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)c1 16525617 GPGOALCREXWJGZ-FDAWAROLSA-N 465.936 7.160 30 40 JKEB CCCCCSc1nc2ccc(N/C=C3/C(=O)c4cc(Cl)ccc4O[C@@H]3OCC)cc2s1 16638642 DZNZQPUEZDDWMN-JRTNDBBKSA-N 489.062 7.166 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 19892319 ATMLVPNWUXFMOK-DCFHFQCYSA-N 493.575 5.548 30 40 JKEB C=CCN(c1ccc(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1)S(C)(=O)=O 20491339 JZABLKPIUKKNPX-UHFFFAOYSA-N 490.625 5.419 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1C 24081081 LYMSCBFYFVRKRY-AREMUKBSSA-N 478.633 5.437 30 40 JKEB CCCN(CCC)Cc1c(O)cc(C)c2c1O/C(=C\c1cc3cc(Br)ccc3o1)C2=O 32501343 IOCUQFODUWHCSS-XKZIYDEJSA-N 484.390 6.448 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=C1\S/C(=N/c2ccccc2)N(C2CCCCC2)C1=O 33349151 KUPBZIVOQXAHBX-PBMMBSBSSA-N 470.638 7.564 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(OC)c1 35164427 ZRGXERGPUQGORC-AREMUKBSSA-N 478.633 5.566 30 40 JKEB O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Br)cc(Cl)c2O)c(Cl)c1 38162575 PZYZFFXVPKAHMJ-KIBLKLHPSA-N 490.140 6.013 30 40 JKEB C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1cccc(Cl)c1 44085771 ADJCZXDIQQXIRB-UHFFFAOYSA-N 462.800 5.883 30 40 JKEB C=CCn1c(C)c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c2ccccc21 58826645 RZTYNFGTNSULQC-RHANQZHGSA-N 457.599 6.350 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccc(Cl)cc1 59193839 ACGVKZNPRGCZMD-JFLMPSFJSA-N 463.990 6.806 30 40 JKEB Fc1ccc(COc2cccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c2)cc1 59418307 PUIYXKVZCSXKBU-VUTHCHCSSA-N 489.599 5.016 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc2ccccc2o1 101191969 MBSIRVAIMNJLKB-UHFFFAOYSA-N 459.358 5.915 30 40 JKEB Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c(C)c1 101650277 GBTYOGHBXQMUFW-VWGHSQMFSA-N 450.391 5.509 30 40 JKEB CCCCCCCCCCCCCCC[C@H](O)C(O)(O)CCCCCCCCCCCCCCC 101793325 ZYJGXCUQFDKLAB-HKBQPEDESA-N 498.877 9.991 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1Cl 102509339 ZVPMNAWUDSGDNM-HOGKFDNTSA-N 483.351 5.409 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102932320 CZOOJDOJOVVRIE-IAMBOQNYSA-N 474.538 5.531 30 40 JKEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223099898 WIFPRNZXJYHVFV-XMMPIXPASA-N 497.422 5.315 30 40 JKEB COc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)cc1C(F)(F)F 225953986 UBOBIFZKRYTGKW-UHFFFAOYSA-N 485.327 5.100 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccc(C)cc1 408593541 BBFXAOJUJWOERT-RWPZCVJISA-N 479.374 6.158 30 40 JKEB CC(C)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2 408737210 MARVRDHDYPHAGH-RUZDIDTESA-N 471.626 5.410 30 40 JKEB Cc1cc(C)c(COc2ccc(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)cc2)c(C)c1 408864821 ZYYWGVOFAMJOJP-MXAYSNPKSA-N 477.029 7.044 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC(=O)c1ccc(C)cc1 408884931 ZEEXAABFSOHTAX-HAHDFKILSA-N 458.539 5.423 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(Br)o2)S/C1=N\c1ccccc1 408912468 QMMIGWMJBZHXOC-ZMVNMFAHSA-N 453.361 6.407 30 40 JKEB Clc1ccc(OCc2ccccc2)c(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)c1 408940047 NLTGNXYOUWBNMO-BMQFKMCRSA-N 491.034 8.496 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O[C@H](C)CC)c(OC)c3)S2)cc1 408951059 HQYQCHHQFATAOO-GNUZOCDUSA-N 460.983 5.816 30 40 JKEB COC(=O)COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c1 408970591 IXEGWEGDEHVJGY-OGLMXYFKSA-N 476.598 5.962 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(N4CCOCC4)cc3)sc3c2CCCC3)cc1 409057949 XBJSGVVQYMDMRD-MTDXEUNCSA-N 459.615 5.775 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N/c1ccc(Cl)cc1 409077884 AZBCAKCYYYGPBP-BUYTUIPHSA-N 491.827 7.921 30 40 JKEB CCOc1c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cccc1OC 409093337 YSHPZXAGZDHWOH-CLSXKXNXSA-N 494.657 6.580 30 40 JKEB Cc1ccc(C)n1N1C(=O)/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)SC1=S 409195929 SSJHESSXIDISBI-QFEZKATASA-N 482.634 5.825 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCc1ccc(Br)cc1 409210926 MGPJSXHUSWTPAZ-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)cc1 409213376 TXJRMKXUYZKVCW-JVWAILMASA-N 468.391 6.885 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 409295418 QTFROSQSINFSQF-UHFFFAOYSA-N 457.372 5.138 30 40 JKEB C=CCn1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409303117 GDYIWAZADSGTBX-UHFFFAOYSA-N 478.939 6.486 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc1OCC 409331777 PTBKXEVXUXPZSE-XSFVSMFZSA-N 475.035 5.775 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4c(C)cc(C)cc4C)cc3)C2=O)s1 409337624 WDMXYTCRTJZZSL-QUROGHOOSA-N 463.628 6.023 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409357687 CPGMGVUSKFBZSW-UHFFFAOYSA-N 468.648 5.254 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc(Cl)c1OCC(=O)O 409370392 QBYLRHDOSKLNTB-KBKYJPHKSA-N 466.833 5.547 30 40 JKEB C#CCOc1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409402294 HCOSAIUZGQVYDC-UHFFFAOYSA-N 472.548 5.365 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)c(C)c1 409410182 KUZDCHJTLOXPOK-UHFFFAOYSA-N 453.951 5.076 30 40 JKEB C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 1531259071 UCLFTPDTDFCEGQ-WJGWSCHNSA-N 498.421 5.691 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1C 1531275427 NDSAXDJFXGIVKA-KSXCTLEASA-N 467.411 5.463 30 40 JKEB COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1O 662452 KLQKXKVYIHFCOI-MHZLTWQESA-N 468.553 5.854 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 844166 OXHMRPPZHMBOFF-FQEVSTJZSA-N 492.410 5.109 30 40 JKEB CCCCCn1c(NS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21 2308220 BVZYWQTUZHQRMZ-UHFFFAOYSA-N 453.955 5.101 30 40 JKEB COc1ccc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1Br 3113751 WBCFFIWYHHCTNW-OPEKNORGSA-N 476.157 7.323 30 40 JKEB O=C(C1=C2NC(=O)c3c(-c4ccccc4)csc3N2Cc2ccccc21)c1ccc(F)cc1 3268038 IJKJLRLCTZUQFR-UHFFFAOYSA-N 452.510 5.869 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)c1cc2ccccc2oc1=O 8431778 IMMDCRZRQMMJAF-UHFFFAOYSA-N 472.469 5.782 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8821017 WBDYXDUYRIMKEQ-GIJQJNRQSA-N 484.191 7.452 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2C(=O)O)o1 12402370 BEKBMAZMNMSQIS-UHFFFAOYSA-N 460.526 6.045 30 40 JKEB Cc1c(C#N)c(NC(=O)CN2CCC(c3nc4ccccc4o3)CC2)n(-c2ccc(F)cc2)c1C 12789219 ASMSLVZVXCMTST-UHFFFAOYSA-N 471.536 5.064 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 12869895 ACWNTJJUZAIOLW-UHYWUVHCSA-N 498.748 7.660 30 40 JKEB biogenic C=CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(C)c(C)c3)NC2=O)cc1OC 13914170 ZOBGXBJRYKWQSP-RGVLZGJSSA-N 473.392 5.531 30 40 JKEB C/N=C1\S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N1C 15227057 BKAXXNRXWIGXMC-ZQTGGVOXSA-N 476.783 5.085 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1 17027757 WYEZSJGZOFQIJS-PMERELPUSA-N 494.635 7.065 30 40 JKEB COCCCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S/C1=N\c1ccccc1 17749846 VEGMBMCZTAYFOX-GUYNSBPLSA-N 490.541 5.423 30 40 JKEB COc1ccc(CN/N=C/c2c(OCc3ccc(C#N)cc3)ccc3ccccc23)cc1OC 20196608 AEHUZFTXFQNZHO-FDAWAROLSA-N 451.526 5.431 30 40 JKEB O=C1/C(=C\Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20558899 DFRWJGDVBLWAQT-ZXVVBBHZSA-N 482.561 5.965 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(Cl)cc2)cc1 22711034 WYPFKSVPRSWHNN-XOBRGWDASA-N 474.870 5.375 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C#N)C1 22748442 CDDUCQICGXNTIG-NSHDSACASA-N 490.437 6.438 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(/C(C)=N\Nc2ccccc2)cc1 28627938 KBYUJCGQMAGWBU-ZHPYMKRQSA-N 459.018 7.125 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 35147491 FSKLZIXWTIACHF-VWLOTQADSA-N 481.508 5.206 30 40 JKEB Cc1cc(C2(c3ccc(OC[C@H]4CO4)c(C)c3)c3ccccc3-c3ccccc32)ccc1OC[C@H]1CO1 59229657 ABXGZTBEQZOCEE-CLJLJLNGSA-N 490.599 6.222 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4cccnc4)c3C)sc3c2CCCC3)cc1 59247898 BOUXRVLJLUOZAK-OKCVXOCRSA-N 468.626 6.741 30 40 JKEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 59514532 RDVXHJGLFLPKEM-ZDLGFXPLSA-N 460.298 6.053 30 40 JKEB O=C(/C=C\c1ccc(OCCOc2ccc(C(=O)/C=C\c3ccccc3)cc2)cc1)c1ccccc1 68592002 AQPZRWUYAYIVFJ-JZTLMNBPSA-N 474.556 6.937 30 40 JKEB Cc1cc(C)c(NC(=O)CO/N=C2/CCCOc3ccc(Br)cc32)c(Cl)c1 97207256 WMEIGLZFBSMYPU-ULJHMMPZSA-N 451.748 5.251 30 40 JKEB CCCCCCCCCCCCn1c([C@@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 97953072 WYTFZXUKVQSRAY-XMMPIXPASA-N 475.677 7.486 30 40 JKEB Cc1ccc(Cl)cc1N/N=C1\C(=O)N(c2nc(C(C)(C)C)cs2)N=C1c1ccc([N+](=O)[O-])cc1 100108486 DCLGYAJPLUKSNH-OOAXWGSJSA-N 496.980 5.530 30 40 JKEB CCCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)=C1C(=O)CC(C)(C)CC1=O 100140042 NUYOAXNPVMSQGE-UHFFFAOYSA-N 450.501 5.519 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccccc1OC 104364884 RHCKARLHSJYLQZ-OLFWJLLRSA-N 461.760 7.755 30 40 JKEB C[C@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)/C=C/c1ccccc1 105336853 DRACRFARLBOXGF-HNGQNTIRSA-N 458.513 6.014 30 40 JKEB CC(C)COC(=O)[C@@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@@](C)(O)C[C@@H]1c1ccccc1 106783221 JVOVXAZRZDOUNA-NFFVXHLUSA-N 482.624 6.024 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1C#N 214352962 OHBCXGBVUZEWBE-AFUMVMLFSA-N 488.540 5.912 30 40 JKEB C#CCOc1c(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)cc1OC 214501021 NCSBTVUEEMGGCH-YBFXNURJSA-N 472.360 5.015 30 40 JKEB COc1cc(/C=N\OCc2ccccc2C#N)cc(Br)c1OCc1ccccc1Cl 408587807 AGXCSVCVDMFYJV-WKIKZPBSSA-N 485.765 6.112 30 40 JKEB CCCCOc1ccc(C(=O)O/N=C(/Cc2ccc([N+](=O)[O-])cc2)c2ccc(C)cc2C)cc1 408722034 CFSJTKJBHBRZDM-SGEDCAFJSA-N 460.530 6.194 30 40 JKEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408767415 XHWQZUAJKARGCC-MTJSOVHGSA-N 498.391 5.903 30 40 JKEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCc1ccccc1Cl 408899869 RGNNKYABUVVLGY-FSJBWODESA-N 456.842 5.190 30 40 JKEB Cc1c(/C=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl 408908126 BAVUCUPINSREOF-ZMFRSBBQSA-N 453.329 6.659 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC(=O)O 408909203 GRJKQANWBHJEGC-VZHCSDJFSA-N 488.565 5.524 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409010421 DVEQYXJWZHJCCO-PLISCHTNSA-N 479.783 5.513 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409048474 OTLWEBQKCWDRLY-ZMOGYAJESA-N 484.306 5.134 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1cccc(Cl)c1 409084701 VZJXGCOLCZRKBJ-ODLFYWEKSA-N 454.309 5.926 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 409105616 NKIAVSPHTRYFLE-RPPGKUMJSA-N 490.394 5.555 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OCC)c1OCc1ccc(Cl)cc1 409116645 KYNFFYLENJWFST-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C1=O 409126109 NWGUPZSHZAWWDC-LICLKQGHSA-N 482.161 5.414 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c2C#N)C1 409159131 YZJDGVPWXVJHMT-MKCCAMSKSA-N 472.658 6.098 30 40 JKEB C=CCOc1ccccc1[C@H]1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccc(C)cc1 409169701 YIYKOQRVAJCMLA-PMERELPUSA-N 460.577 6.926 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1 409202836 TUEWCZBAZKOWFL-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc(F)c1 409207789 AAIATIAHOKCVJZ-OCSSWDANSA-N 461.920 7.610 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)c1 409208587 GZIREYYUPZVADM-IPBVOBEMSA-N 483.273 8.080 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409210099 IDKGTWHNODZHOH-LGJNPRDNSA-N 487.781 6.188 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1C(C)C 409210582 LOFAYFSYWVODFS-HZHQRTMQSA-N 491.426 6.256 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OCC)c1OCc1ccccc1 409220717 DVOQVJRBOOFGDS-HAVVHWLPSA-N 467.587 5.466 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCC(=O)O 409231784 KQTNTSAHBRHLAU-RQZCQDPDSA-N 481.357 5.056 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc4ncccc4c3)c2C)S/C1=N/c1ccc(OC)cc1 409249263 JZLYLKKGIVAQFE-GPCSKMTCSA-N 482.609 6.275 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccccc1 409289252 LTVCIFIBAWSXPL-UHFFFAOYSA-N 482.765 5.582 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1C 409333157 NOGJTPLGOZYBDS-MRXNPFEDSA-N 463.379 5.654 30 40 JKEB CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 1615773648 XXFBWMHPFLUIES-VWLOTQADSA-N 490.685 6.354 30 40 JKEB O=C(Nc1cccc(Cl)c1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 843615 XDUKLWWRAUEAIH-QTEAAIINSA-N 484.408 6.154 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)cc2)cc(OC)c1OC 1077682 RSBXAOBDKJYDJT-VKGTZQKMSA-N 470.569 6.000 30 40 JKEB COc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 1431233 PACMANQVKRNYJL-RUZDIDTESA-N 497.632 5.582 30 40 JKEB N#Cc1c(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)sc2c1CCCC2 2087896 JXVOJIJISGIFKZ-UHFFFAOYSA-N 462.625 5.901 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@@H]2c2ccccc2Cl)cc1 2151306 HVXBODNJYLTZLW-VWLOTQADSA-N 468.984 6.313 30 40 JKEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2C1=O 2203711 BTWNXWMSEAIJPP-JNXALSOLSA-N 465.332 6.896 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([C@H](C)CC)cc1 2339369 NLTAOLPUPBOPRB-QGZVFWFLSA-N 471.026 5.941 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 2475053 FUHYCHUTGSPTJD-UHFFFAOYSA-N 463.584 5.065 30 40 JKEB CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 2757644 LONRDWDYTCXZQD-QHCPKHFHSA-N 486.450 6.319 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)sc2c1CCCCC2 3294132 YAKFHPNGRRDOPL-UHFFFAOYSA-N 475.599 5.460 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1 3364516 LEYDPSYMUVEUHL-UHFFFAOYSA-N 465.991 5.175 30 40 JKEB CCOc1ccc(Br)cc1/C=N\N=C\c1cc(Br)ccc1OCC 5105335 VZSOLXIDQXVFDT-ZCJKAFFOSA-N 454.162 5.462 30 40 JKEB COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 6077272 CBNYGKVZZCSOBJ-CJAUYULYSA-N 471.582 5.152 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 8894400 DGPMYNPTAUSBNN-HSZRJFAPSA-N 488.996 6.603 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)cc1 9781004 BIJVBLSBQUIUGW-NRFANRHFSA-N 493.032 5.758 30 40 JKEB C[C@H](Sc1nnc([C@H](C)Oc2ccccc2F)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 12620118 DNNVXPGTHRNDPK-KBPBESRZSA-N 486.594 5.670 30 40 JKEB Cc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)cc1Cl 13055971 STZJYUXPGHGGII-UHFFFAOYSA-N 493.972 5.046 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(OC)c2)c1 13101382 GZLOCQTWWUTSMM-UHFFFAOYSA-N 490.503 5.348 30 40 JKEB COc1ccc(OC)c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)c1 13567830 RCTQADJSXQOSHD-LJQANCHMSA-N 473.491 5.886 30 40 JKEB CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=N\Nc1c(Cl)cc(Cl)cc1Cl 16161033 QDXGWLIFGGHKCS-QRVIBDJDSA-N 484.985 6.798 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cccc(C(F)(F)F)c1 16185227 JKGKPFXVJRFLMF-DGVWSNGTSA-N 497.995 7.133 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCCC)cc2)cc1 16805726 ZOUVHLSDYZKZAN-SANMLTNESA-N 484.552 5.214 30 40 JKEB O=C1/C(=C/Nc2ccc(Cl)cc2Cl)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20131990 DLVNNUWSPPWUSG-BKUYFWCQSA-N 459.354 5.480 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccs1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2 21722834 TUUZZOZYCWQRHS-QHCPKHFHSA-N 454.548 5.256 30 40 JKEB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1Sc1ccccc1C#N 24854023 VRMLCPLFNWDHEN-UHFFFAOYSA-N 480.387 5.183 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Cl)cc4Cl)c3C)C2=O)c2ccccc21 28182607 MNCFSVFTVAUIEO-ROTLSHHCSA-N 478.375 7.472 30 40 JKEB Brc1ccc(-c2csc(N/N=C\c3cccc(Oc4ccccc4)c3)n2)cc1 31854467 YSVJVQXSWHJHNC-OYKKKHCWSA-N 450.361 6.811 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3cc(C=O)c4cc(Br)ccc43)c2C#N)C1 32124841 NFQDWRLREJNLOV-OAHLLOKOSA-N 498.446 5.939 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C1/C[C@H](c2ccccc2)Oc2ccccc21 33040389 OMUSSILTNXUGQN-WWAUWJAYSA-N 472.379 5.862 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccccc2[N+](=O)[O-])C1=O 33362723 CHRHTPCWADYDOH-WQRHYEAKSA-N 475.320 5.159 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1ccccc1 33580571 DQSUCRAKDAQKFE-DSTPSKMHSA-N 461.675 7.032 30 40 JKEB Cc1ccc(/N=C(\c2ccc(C)cc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(C)cc2)cc1 35681343 RWRJSMDNXALZGG-SJCQXOIGSA-N 463.537 6.945 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)Nc1ccccc1[N+](=O)[O-] 59474782 CTLHAIGYSNYIDP-FSJBWODESA-N 464.528 5.392 30 40 JKEB CN(C)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1 59720502 YIQNYPUALAHNKA-WMMCOQJOSA-N 494.104 7.621 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cc(Cl)ccc1OC 97636383 PLEIBLZWHFCQFA-YJOHERITSA-N 476.023 5.741 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc(OC)c(OC)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 100162477 RKRALYHKQDVSCL-CVKSISIWSA-N 475.526 6.162 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2ccc(F)cc2)no1 102484650 IVLKCAPFMKFNGH-NHFXJNLRSA-N 499.336 5.500 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102713315 DBTBOAMDGLHNMF-AYWGPLOBSA-N 488.540 5.633 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@@H]3c3ccccc3)sc2c1 102873932 DKRHQVNBEMSQAC-AYWGPLOBSA-N 486.549 5.330 30 40 JKEB Cc1ccc(/N=C(/c2ccccc2)N(C(=O)C(C(F)(F)F)C(F)(F)F)c2ccc(C)cc2)cc1 104211178 UGIIVBHUORSTIU-JDCMOKTRSA-N 478.436 7.156 30 40 JKEB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118915186 HPWYYZWSCXJYCP-PKLNYTIQSA-N 476.657 6.314 30 40 JKEB N#Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 408547498 YITTYFGFVHVFRM-UHFFFAOYSA-N 462.553 5.246 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCc1ccc(I)cc1 408815968 WDEUJIVWAJYCCR-UNOMPAQXSA-N 491.350 5.265 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)C1=O 408873818 XDWNFMWELVCOCJ-IWIPYMOSSA-N 474.988 6.242 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc12 408913929 VHFDHCXWAWJHGN-GEZLPURSSA-N 450.563 6.653 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC)c(OC)c2)C2=C1CC(C)(C)CC2=O 408918978 RKJRAUFNWBEABK-UHFFFAOYSA-N 465.634 6.190 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1cccc2ccccc12 408929127 HJPALKSDMIWVRP-FIDUNROLSA-N 472.610 6.078 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1 408951373 IWNQUDZVGYDUBE-ZHZULCJRSA-N 467.392 5.197 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc(Br)cc2)N(C)C1=O 408959827 GKWQGYJDTYKODH-OMSSWJLUSA-N 456.409 5.592 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCc3ccc(F)cc3)S2)cc1 408963422 BOMIPJRCIAYUOJ-LPYMAVHISA-N 497.389 6.367 30 40 JKEB COc1cc([C@@H]2NC(SCc3ccccc3C#N)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408985830 BDMSVJPDNFIZDN-SANMLTNESA-N 482.609 5.722 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc5c(c4)OCO5)cc3)c2C#N)C1 409089937 NSKVPYAFLZDWHL-IFBDVWKUSA-N 472.610 6.829 30 40 JKEB O=C(O)c1cccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2Cl)c1 409096561 JZIOAUPWRGAHTB-LUOAPIJWSA-N 493.825 5.990 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OCC)c1OCc1cccc(Cl)c1 409118487 NMSIPHZOYRFRLD-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OC(F)F 409156548 GHJMSZAWOKMBNR-MZJWZYIUSA-N 456.514 6.240 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCc1ccccc1 409202492 RELAKWCMCLWABY-BUVRLJJBSA-N 491.996 6.897 30 40 JKEB Fc1cccc(COc2c(Cl)cc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)c1 409202595 RWJCQMHBSQZLRC-OKCVXOCRSA-N 466.339 8.254 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S1 409234367 ZPTUUDTVMKUGEK-LPYMAVHISA-N 469.393 6.772 30 40 JKEB CCCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)SC1=Nc1ccccc1 409375950 RHPKLPBTQXDTFY-MPXGMWJOSA-N 499.636 6.335 30 40 JKEB C=C1C[C@]23CC[C@@H]4[C@](C)(CC[C@H](OC(=O)/C=C/c5ccccc5)[C@]4(C)C(=O)O)[C@@]2(O)CC[C@H]1C3 1077996626 JZOCBKSMVFBSKG-VZKIFHBUSA-N 464.602 5.390 30 40 JKEB biogenic Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(F)cc1 1531144728 AJDAGFMNHOECHH-MUXKCCDJSA-N 495.396 5.885 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531170402 SYAFSYOAQABZFW-NTFVMDSBSA-N 488.385 5.504 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(Cl)c2)o1 1531281960 BZEDAUZOLIWFMK-VULFUBBASA-N 484.781 6.297 30 40 JKEB CC[C@@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531384964 POKLBEWSNOICJV-OQIQZUQJSA-N 457.530 5.140 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 844141 CMDPTNMZFPWNDY-SBUREZEXSA-N 456.369 5.918 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1738178 CAXBOOXJMNPWFM-UHFFFAOYSA-N 485.653 5.894 30 40 JKEB CCN(CC)c1ccc(/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1 2181639 WZOKLCVYPFCIFK-OGLMXYFKSA-N 463.002 7.371 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(C)(C)C 2453565 AKMBYBZFVNEQDI-UHFFFAOYSA-N 450.608 5.380 30 40 JKEB C=CCn1c(SCCOc2cccc(OC)c2)nc2sc(-c3ccccc3)cc2c1=O 2679208 DELVZUFVGOGSRH-UHFFFAOYSA-N 450.585 5.491 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](C)CCc2ccccc2)nc2scc(-c3ccccc3)c2c1=O 3334338 MJKVLBXLJMULTQ-IBGZPJMESA-N 489.666 5.541 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(Cl)c1 4764131 ZFVQNKGLXSUZHH-YCASGBEESA-N 486.008 5.219 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1 6474149 DWHJIMNWXOBQCN-UHFFFAOYSA-N 455.970 6.671 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2Cc2ccncc2)c1 8384182 HZBVNKWRVLKRTI-SANMLTNESA-N 484.552 5.214 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 8919036 KIGGKSHIOUWTOX-IBGZPJMESA-N 454.935 5.205 30 40 JKEB C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(C)cc1 8927067 OFUWWADSYDMHTN-RDRPBHBLSA-N 457.375 6.718 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8973927 PWOAJHBQRWCYDB-AREMUKBSSA-N 496.632 7.128 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)NC1CCCCC1)c1ccccc1N2 9264380 CWOAFZZHSOOWRV-CLYVBNDRSA-N 471.557 6.289 30 40 JKEB C(=N/Nc1ncnc2scc(-c3ccccc3)c12)\c1cccc(OCc2cccc3ccccc23)c1 9290826 HRGFRYDJOUNENJ-ATZGPIRCSA-N 486.600 7.537 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312793 HWNIBFMJWYNWSE-WINIVTDRSA-N 483.564 5.577 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9354181 KDJGGSGQSDNEIY-PIIWDFAUSA-N 497.591 5.620 30 40 JKEB C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2sc(-c3ccccc3)cc2c1=O 11847543 KKZYGCTYQIPBNE-UHFFFAOYSA-N 491.682 5.488 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(N(C)C)cc2)OCO4)cc1OC 12349921 POEYYSJSIXTKSW-XBBWARJSSA-N 498.579 5.457 30 40 JKEB COc1ccc(-n2c(N/N=C/c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 12650688 GCMFPWIVFZBCFF-VULFUBBASA-N 464.978 5.434 30 40 JKEB Cc1cc(N/N=C/c2ccccc2F)nc(-c2cc(Br)cc(Br)c2O)n1 13548677 FRXGDZRFXOCLMD-LSFURLLWSA-N 480.135 5.268 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccccc5)(c5ccccc54)[C@@H]3C2=O)c(C)c1 16284889 PBJSKFHQRQXFRA-OTDFFUQNSA-N 482.583 6.257 30 40 JKEB FC(F)(F)c1cccc(CON=C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 20218518 ZKUDPBGOSNHYDU-UHFFFAOYSA-N 451.798 5.946 30 40 JKEB C[C@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1cc3cc(Br)ccc3o1)C2=O 20649637 FCGPQPWXSFEVRQ-ZDXHCBJDSA-N 468.347 5.892 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)nnc1-c1ccoc1C 21273972 QTVLCVWDWGINDP-QHCPKHFHSA-N 479.005 5.684 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080833 XUVIAJMDPHMEBH-SANMLTNESA-N 492.660 5.611 30 40 JKEB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCCCCC#N)cc(OC)c1OC 24757721 FSGNMYVHOLJAKI-XDJHFCHBSA-N 472.541 5.598 30 40 JKEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc3ccc(F)cc3nc2C)cc1OC 25674864 ULRLFEHMCUOIKC-QFIPXVFZSA-N 464.537 5.077 30 40 JKEB CCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CC)n2c(nnc2-c2ccc(C)cc2)S1 27526427 VUCUIDTZBWYFGP-UHFFFAOYSA-N 452.967 5.235 30 40 JKEB Cn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2ccccc21 28182508 CJRMBWMUZPYMRU-MYKKPKGFSA-N 450.321 6.680 30 40 JKEB CN(C)[C@@H](CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)c1cccc(F)c1 32730831 SDGHGKKUNASRHX-SFHVURJKSA-N 488.407 5.082 30 40 JKEB Brc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/n3cnnc3)cc2)cc1 33415357 SGASLFZECLGWMB-XZZBMYDMSA-N 471.362 5.279 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1CC=C 59135565 RVRAFNSBCNLFHD-LDADJPATSA-N 485.309 5.388 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c1 59303046 UAWNZLOXXFBNGH-AWQFTUOYSA-N 453.701 6.211 30 40 JKEB C/C(=N\c1cc(Cl)ccc1O)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 96026163 KFQYFYCHGIKLOS-PGGKNCGUSA-N 452.845 5.294 30 40 JKEB CCCCCCCCCCCCCCC1=NN(C(=O)c2ccc(O)cc2)[C@@](O)(C(F)(F)F)C1 98001341 PPVONDXAWBIDCN-DEOSSOPVSA-N 470.576 6.936 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 100214456 HYQWWOMSZWRSOF-JIDDHEAESA-N 487.581 5.024 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102621396 CJNVVCCGQFGFCD-CBLITQMPSA-N 460.555 5.216 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 102771429 YTJUUZARZNWQBU-QJGMVTBJSA-N 496.588 5.863 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@@H]1NC(=O)N[C@@H]1C 103028836 LPZXTQNJJLOMQX-CNDZOEFASA-N 487.431 5.916 30 40 JKEB CCN(CC)c1ccc(/N=C2/C=C(C(=O)Nc3cccc(Cl)c3)C(=O)c3ccccc32)c(C)c1 104087353 LVBGRYSAGJTVKT-ZXPTYKNPSA-N 471.988 6.377 30 40 JKEB COC(=O)c1c(-n2c(C)cc(/C=C3\SC(=Nc4ccccc4)NC3=O)c2C)sc2c1CCCC2 408774522 MBMBDZRSMQDBOI-STZFKDTASA-N 491.638 5.713 30 40 JKEB Clc1ccc(Sc2oc(/C=N\c3ccccc3Br)cc2Br)cc1 408853665 WETDTTGRLYLPEY-FBHDLOMBSA-N 471.601 7.360 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S/C1=N\c1ccccc1 408855538 GASQAPQQIOSMRW-FAUXONJGSA-N 454.979 6.251 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC 408891783 VILNKFOQCSUOEN-UHFFFAOYSA-N 482.020 5.676 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C)cc1 408908269 QYKRTXVOVCOHPA-YCJCGMCGSA-N 473.554 6.106 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)S2)cc1 408949775 CCSQNHVABPTANT-FYJGNVAPSA-N 465.487 5.154 30 40 JKEB COc1cc(/C=N\c2ccc(Br)cc2C)ccc1OCc1ccc(C(=O)O)cc1 408966133 LMZSOTLBIMKPBB-MXAYSNPKSA-N 454.320 5.794 30 40 JKEB Cc1cc(/N=C\c2cccn2-c2cccc(Br)c2)ccc1I 409009769 BUVGQZBHBXFPGS-MTJSOVHGSA-N 465.132 5.903 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2ccccc2)c(Br)c1 409077411 DNKYAGCIPZPIJQ-AUWJEWJLSA-N 451.114 5.107 30 40 JKEB O=C1/C(=C/c2cccc(OCc3ccccc3F)c2)S/C(=N\c2ccccc2)N1c1ccccc1 409082971 KEJMMAZDIYHMJT-BOTKPODPSA-N 480.564 7.213 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(N4CCCCC4)o3)c2C(=O)NCc2ccco2)C1 409084292 XNRLWRBXVHYGSV-PDPJJGBVSA-N 493.673 6.756 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1OC 409085089 YIOXHELHSCWOPW-DHEUOCGHSA-N 489.424 6.274 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3cccc(Cl)c3C)cc2Br)cc1 409205248 OXAFJSIINCACGR-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1)N1CCOCC1 409237807 JQTRGFAVKMBEKE-NDZAJKAJSA-N 458.602 5.143 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)CC)c(OC)c1 409275489 JRVFKYVJJHKZEW-CYBMUJFWSA-N 492.801 5.443 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12 409308833 ZEYTXUFIXPZGBB-UHFFFAOYSA-N 488.183 5.408 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Br)cc1 409325208 XSQAZVCXJXSMSL-UHFFFAOYSA-N 489.211 5.851 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)o1 409339200 FOJBLXAMBCBTBR-GRSHGNNSSA-N 457.363 6.531 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409341192 DJCYRXWXZSAUPZ-VWLOTQADSA-N 499.640 5.475 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 409403693 AQOGRXGTLZPGND-BKOMJCAWSA-N 475.759 5.367 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 679206 HRYYTBSBUBDMRZ-SIBVEZHUSA-N 493.625 5.350 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Br)cc3)o2)ccc1O 712426 XOKJBDOTEZQGJI-JFLMPSFJSA-N 488.341 6.489 30 40 JKEB Cc1ccc(N2C(=O)N=C(O)/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 2304060 HVKBIMUHRSMQJI-ZVHZXABRSA-N 460.493 5.376 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc([N+](=O)[O-])c(Cl)cc2Cl)C2=C1CC(C)(C)CC2=O 3042836 PHCCPGKPHSGDRZ-UHFFFAOYSA-N 477.388 6.217 30 40 JKEB Clc1ccc(C#C[C@@H](Cc2ccccc2Br)c2ccccc2Br)cc1 3114434 ZXEVXZOATMTSHX-KRWDZBQOSA-N 474.623 7.243 30 40 JKEB Cc1c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)oc2c1ccc1ccccc12 3361200 DKLYRFKLMVFUSM-CQSZACIVSA-N 458.539 5.748 30 40 JKEB C=CCn1c(SCc2csc(Nc3ccccc3C)n2)nnc1[C@H]1COc2ccccc2O1 3415016 STFRIIODJIFUDM-OAQYLSRUSA-N 477.615 5.777 30 40 JKEB CC1=CC(=O)[C@@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@@H](C)[C@H]1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 4266923 OIEKVVDJPPURMU-SKNNEBJUSA-N 488.709 6.392 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Br)cc1)c1cccs1 4398347 MDMFFPUKYUUJFQ-FQEVSTJZSA-N 468.372 5.332 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S/C1=N\c1ccccc1 8400683 BKEMRAJZDHCJFJ-ZHUSSGSBSA-N 482.945 5.549 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 8809551 FOGLHQQWIGYYFJ-UHFFFAOYSA-N 464.450 5.340 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4cccc(C(F)(F)F)c4)NC3=O)cc2)cc1 8820765 WOMFLHFBEUNARZ-XKZIYDEJSA-N 468.500 6.484 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8973731 NYAWDMVDAUIFTP-HSZRJFAPSA-N 490.531 6.481 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)NC1CCCCC1)c1ccccc1N2 9264382 CWOAFZZHSOOWRV-MYUZEXMDSA-N 471.557 6.289 30 40 JKEB Cc1ccc2nc(Cl)c(/C=N/Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)cc2c1 9369871 CTGTXGRTXBPECE-CCVNUDIWSA-N 458.352 6.906 30 40 JKEB COc1cc(OC)cc(-c2cc(/C=C/c3ccccc3OC(F)F)c(C#N)c3nc4ccccc4n23)c1 14361336 FESOLDOXWLLBKV-VAWYXSNFSA-N 497.501 6.815 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC 18286107 OHMXCTHUTYFUBL-XRHLQHRESA-N 471.513 5.592 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 19314734 OMDJIMSNJQGPTK-HSZRJFAPSA-N 480.402 5.797 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19832337 CASFZXDAXQXEDV-NTKDMRAZSA-N 480.402 5.762 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)c1ccc(Br)cc1 27027079 ZQKAFXBWQRAZOI-UHFFFAOYSA-N 489.231 5.577 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 33740567 FMJFAZQGUYXUIC-FPHBUGIRSA-N 487.596 5.308 30 40 JKEB O=C1/C(=N\Nc2cc(Cl)ccc2Cl)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 95215277 DHBNNAKQRUILNC-QQTULTPQSA-N 454.273 5.121 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(Cl)c3)N(c3ccc(O)cc3)C1=O)S2 102153325 UZVZALQVOFOVJG-NPGCFZLRSA-N 496.013 6.233 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102504641 NPVMFEDXJCIAQE-HOGKFDNTSA-N 492.503 5.600 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102518112 ZTFXXZRHKUSGBO-WOOAAIBNSA-N 482.970 5.646 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 102694598 DDWJGMCCHVDUMW-MRJHHRETSA-N 450.922 5.560 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 102695792 JQIYBVMWJYBVSF-ZHHPLPSFSA-N 460.530 5.224 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 408595441 WWFFKSCNNSMNLW-FSJBWODESA-N 486.278 5.395 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccccc1F 408596352 RRALCFMSSLWMQV-CCVNUDIWSA-N 483.337 5.988 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)N1CC 408850861 SKIQZFKNCWEVHU-TVNBHEQGSA-N 493.398 5.488 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)S2)cc1 408859399 WWGVEAAVMHLZAH-NHDPSOOVSA-N 465.962 5.646 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(OCC)c2)C(=O)N1CC 408859538 XXUZXAZVZXPFGM-MKIIFEJHSA-N 479.429 6.283 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Cl)cc2C)NC1=O 408874975 FVQYACNCDMJPHO-WQRHYEAKSA-N 463.784 5.867 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C)cc4)N(CC(C)C)C3=O)o2)cc1 408911846 KSQPVQZKOZLNQI-CIKNCDAESA-N 488.609 6.692 30 40 JKEB CC/N=C1/S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1CC 408929808 OIVZKENFYQCAJR-MVPYSVJISA-N 472.441 6.617 30 40 JKEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)ccc1O 408989485 UIYMFHZOXUUNKH-WKULSOCRSA-N 496.523 6.560 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)SC1=Nc1ccccc1 409065261 HELLKVOOUAQILQ-XFFGVCMQSA-N 465.043 7.505 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCc1cccc(F)c1 409076201 ZMLWGEURKJUWHM-UHFFFAOYSA-N 487.571 5.843 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c(C)cc1OC 409087005 SMUDMGKQEDRMSG-OHUCKCTGSA-N 459.011 6.316 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N\c1ccc2ccccc2c1 409098074 IFRQWWLUTSRQKS-JMIUGGIZSA-N 452.089 5.663 30 40 JKEB C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 409144220 IXEOBHXCKIFECW-QGZVFWFLSA-N 454.762 5.466 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2ccccc12 409203327 XEXLSLREGTXNTP-VULFUBBASA-N 461.861 7.161 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCc1ccc(C)cc1 409209375 GKGLZIBZCVIHMG-JFLMPSFJSA-N 499.392 6.945 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)c(C)c1 409210121 IJCAAPKJEVLGDT-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB CC(C)OC(=O)COc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409279821 JYZJWFAURRSDFF-UHFFFAOYSA-N 497.595 5.810 30 40 JKEB COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409281641 NCSKECKILOUZFP-UHFFFAOYSA-N 485.338 5.006 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCCC4)cc3C)cc12 409286744 QNODPHRDWGYLJC-UHFFFAOYSA-N 492.579 5.999 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 409291760 YNIMCWXXIQOROJ-UHFFFAOYSA-N 484.781 6.252 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C2CCCCC2)c1C 409308702 YLGJLCAYUFBKTI-UHFFFAOYSA-N 455.400 5.527 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OC)cc2)c1C 409310896 CLYPSJLCVRUGQH-UHFFFAOYSA-N 493.405 5.410 30 40 JKEB COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OCc1ccc(Br)cc1 409317440 QPHKRRSMAGWJCD-LPYMAVHISA-N 453.357 6.366 30 40 JKEB COC(=O)COc1ccc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc1 409346958 MXNPNZUDZDMNEP-KBVAKVRCSA-N 464.521 6.405 30 40 JKEB Cc1sc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c(C#N)c1C 409407613 UWKOXUGULBQZKA-UHFFFAOYSA-N 477.593 5.903 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1C 1531264965 PEXGLDFIMRVDFE-AKBIMGJMSA-N 481.438 5.853 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C)cc2)cc1 1413489 PJWVZSPKWRBPFV-AREMUKBSSA-N 466.537 5.306 30 40 JKEB COc1cc(Cl)cc(/C=C2\S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c1O 2073822 UZQLKRSZLNRJCH-WGMZJXQFSA-N 493.028 7.096 30 40 JKEB CCOc1cc(Br)c(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 2807450 DHJPAMKVOHHEKZ-AQWOHROKSA-N 491.407 5.107 30 40 JKEB O=C(c1cc(Cl)ccc1OCc1ccccc1)[C@@H]1O[C@H]1c1cc(Cl)cc2c1OCOC2 3189519 QIUOJRWXDKYYSX-ZEQRLZLVSA-N 457.309 5.762 30 40 JKEB CC(C)SC(=S)Sc1nc(Cl)c(C#N)c(SC(=S)SC(C)C)c1Cl 3770986 IAWNTBDVKMJLOE-UHFFFAOYSA-N 473.588 7.297 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 5918614 HGXCCBGFQSLJOW-VWLOTQADSA-N 493.531 5.775 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3Cl)c2C#N)cc1 6157129 OYJNJWHWZZAECV-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 6196069 QXKYIXVIMGBPGK-WXTAPIANSA-N 493.625 5.700 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(Cl)cc3)c2C#N)cc1 6246500 SRVMVXCNPOHNES-UHFFFAOYSA-N 487.987 7.119 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)o3)cc2)c1 8743414 VVVNMHIZFXJOLC-SANMLTNESA-N 488.584 5.005 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C)o3)sc2c1 8827741 RTYGGHZTPQXIIP-OAQYLSRUSA-N 462.502 5.682 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 8996533 NQMFXQMGHSLKNE-QHCPKHFHSA-N 460.530 5.380 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(SCc3cccc4ccccc34)s2)n1 9244957 VFGNTDXCSVWAKK-QGZVFWFLSA-N 468.654 5.717 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 9272106 BHVDRCGPQYGLGS-HSZRJFAPSA-N 476.370 5.579 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2ccccc21 9422916 RMZUZIOMUIFOOW-VULFUBBASA-N 453.494 5.400 30 40 JKEB CCc1ccc(/N=C(\NCc2ccc(OC)cc2)SCC(=O)Nc2c(C)cc(C)cc2C)cc1 12565249 ZOYQJNVJHOVHEI-UHFFFAOYSA-N 475.658 6.332 30 40 JKEB N#CCCN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)c1ccc2c(c1)OCCO2 13108053 QZELUXRDEBWCMO-UHFFFAOYSA-N 488.594 5.168 30 40 JKEB CC(C)CCC(=O)OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1 17160251 XOGZQOIHXCXWLX-COOPMVRXSA-N 490.516 5.966 30 40 JKEB Cc1ccc(/N=C2\SCC(C)(C)N2C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)c1 25387442 ZFFKZBQQWLZDQG-OHYPFYFLSA-N 483.593 5.759 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl 27572059 XLHXHZXCFZICJX-UHFFFAOYSA-N 477.988 6.019 30 40 JKEB N#Cc1cccc(COc2cccc(NC(=O)c3ccccc3SCc3cscn3)c2)c1 32290372 AZTPCYMVZMQPJL-UHFFFAOYSA-N 457.580 6.138 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)ccc1O 44859202 SIGWTEVDKGSNLQ-HSZRJFAPSA-N 492.963 5.161 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(Cl)c4)NC3=O)o2)cc1C(=O)O 59104877 MTUDNANEQPAEDV-GRSHGNNSSA-N 473.337 6.152 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)c(Cl)c1 83292960 FZFJXICJGASXNV-MXAYSNPKSA-N 460.317 6.325 30 40 JKEB COc1ccc(Br)cc1/C=C1/S/C(=N/c2ccccc2)N(C2CCCCC2)C1=O 97020883 IOHOPVMYQMLXON-DIRPYQRSSA-N 471.420 6.394 30 40 JKEB C[C@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]12F 100499725 UFJBZZBHLIAIBE-BXXZVTAOSA-N 458.111 5.606 30 40 JKEB CCCCCCCCn1c(SCc2cc(C)ccc2C)nc2cc(OC)c(OC)cc2c1=N 100912918 BPZSVGRVJXMULA-UHFFFAOYSA-N 467.679 6.803 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 101294507 CRRHCEHDHYYHBO-LFVOPCPISA-N 452.557 5.013 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102484662 IOGWSDRZOPWDCL-OBVHCKHUSA-N 460.511 5.141 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102857616 LGZXIBXIHUTULI-HOGKFDNTSA-N 490.512 5.079 30 40 JKEB COc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)C2=O)cc1 104148384 IVZFXVRLZIYSBA-FQEVSTJZSA-N 483.471 5.072 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(OCC)c1OCc1ccccc1 106680888 HFGQTWGYXFBZKF-ITYLOYPMSA-N 485.605 6.629 30 40 JKEB CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118918957 QOQFATCOQCUIQF-BNGDSLIESA-N 497.676 5.250 30 40 JKEB C[C@]1(C(=O)c2ccccc2)[C@@H](c2cccc(Br)c2)[C@]1(C#N)C(=O)NC1CCCCC1 253589471 GGPNKKQYLMBZMM-NQHRYMMQSA-N 465.391 5.394 30 40 JKEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/N=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)cc2)nc1 408737621 FBLAAOXRXBOIQQ-OCHFTUDZSA-N 484.428 5.331 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1 408738516 LGICJXRRXPMFPC-GRSHGNNSSA-N 474.325 6.362 30 40 JKEB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/c3ccccc3F)o2)cc1 408813434 QUTVGAPUWFRCKX-OGLMXYFKSA-N 462.546 5.869 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3cccc(Cl)c3Cl)o2)sc2c1CCCC2 408849086 VACACANKOGZMPN-FDVSRXAVSA-N 495.431 8.197 30 40 JKEB C/N=C1/S/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc23)C(=O)N1C 408857316 OAFVMNZMVGMTMR-IAUUDGPGSA-N 467.388 5.713 30 40 JKEB Cc1cccc(Cn2c(C)c(/C=C3\SC(=Nc4ccccc4F)NC3=O)c3ccccc32)c1 408879186 BDXHLPRLHUMOBZ-MYYYXRDXSA-N 455.558 6.337 30 40 JKEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/c5ccc(C)cc5C)(c5ccccc54)[C@@H]3C2=O)cc1 408973409 AQJYGQYQAPEGRZ-BOEJXIRASA-N 496.610 6.565 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O 409051893 ODGAAQPQXNLPCW-UNOMPAQXSA-N 458.402 5.171 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)ccc1O 409077020 CMXVOVRGPAKINX-RYPKJOHWSA-N 466.603 5.887 30 40 JKEB O=C1/C(=C\c2cc(Br)ccc2O)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 409092059 SOMHQGCUOXGHBP-DDOPLPCHSA-N 479.399 5.827 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1 409106960 NQFPLXDPLBTXSL-ZMOGYAJESA-N 471.311 5.176 30 40 JKEB COc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1 409208999 DWMRDJPREFLBSR-WSDLNYQXSA-N 472.251 5.817 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409216781 OKSXOYOKOGTGFB-MZJWZYIUSA-N 482.374 6.492 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2)c1C 409257866 RBFKCANRGVIXDO-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)s1 409337007 SIYZUBSHYDNNER-JGOBEUKDSA-N 487.448 5.688 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409351697 ACMNTIOUVCQFCN-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409352866 FHHYHQGPAHDGPF-DEOSSOPVSA-N 491.661 5.247 30 40 JKEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc2ccccc12 409408063 WQOLMELOUITWTQ-AMIJONBRSA-N 486.955 5.222 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(=O)O)cc2C)o1 1531254807 HENDWALYUZRJCV-LGJNPRDNSA-N 494.345 5.260 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(Cl)c2)o1 1531304520 GXBWWOKGOSVUAK-WOLHVBPDSA-N 484.781 6.468 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2C#N)C1 2074535 KBEGDWOCBPHSNK-ZDUSSCGKSA-N 488.560 5.951 30 40 JKEB O=C1/C(=C/C2=Cc3ccccc3OC2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21 2329825 AHKFFBGCFIDWFM-MYKKPKGFSA-N 451.305 6.507 30 40 JKEB COc1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1OCc1ccccc1 2351516 OSLMKKATDMAVCO-ZMFRSBBQSA-N 485.396 6.010 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(SC(F)F)cc2)N(C2CCCC2)C1=O)Nc1ccccc1F 3263136 JIUINSKPWYMBMH-MKNVGELUSA-N 493.576 6.043 30 40 JKEB C=CCC(CC=C)(NC(=O)CCCCC(=O)NC(CC=C)(CC=C)c1ccccc1)c1ccccc1 4180089 ANNCBFAAXJQSGP-UHFFFAOYSA-N 484.684 6.875 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)o2)cc1OC 6407904 GQGHJMALILZRJG-WHLCRQNOSA-N 491.584 5.453 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C 8440908 ZKFWXLKOSJCQTO-AREMUKBSSA-N 494.031 6.313 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3c(C)ccc4ccccc34)n2)cc1 8441321 GRKCRJQAXGSSTO-UHFFFAOYSA-N 499.639 7.788 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846246 MHEWLGLCHUEGJI-AREMUKBSSA-N 482.536 5.205 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 9043995 DOIWUPLHJZDLKL-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(OC)c3)sc2c1 9270326 GNYXBVDHCDDDMU-NRFANRHFSA-N 492.578 5.548 30 40 JKEB Cc1ccccc1NC(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N 9355631 RFLUKWXSEIMTLK-UHFFFAOYSA-N 461.490 5.304 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1Cl 9375054 CSWCKYACUTVVJM-NRFANRHFSA-N 478.372 5.395 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(F)cc4)c3C)C2=O)c2cc(OC)ccc21 9423897 GFDSAPPSISSGGN-DHRITJCHSA-N 471.484 5.953 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1 9934367 DSNXBFFWWZYSJQ-IIMAJNMQSA-N 498.579 5.633 30 40 JKEB Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 12312189 IMBHYFBZPLWCHS-XMMPIXPASA-N 461.009 6.101 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)N(C(=O)c1cccc3ccccc13)c1ccccc1N2 12652121 XBELDQSIKKWVRJ-GDLZYMKVSA-N 478.979 7.314 30 40 JKEB CC(C)(C)c1ccc(OCCOc2ccccc2/C=N/NC(=S)NCc2ccccc2)cc1 13940117 NPAXTHQLNJDOKD-ZTKZIYFRSA-N 461.631 5.440 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Cl)cc([N+](=O)[O-])c1O)C1=C(CC(C)(C)CC1=O)N2 15912809 CCOAPWFXUVFTDU-NRFANRHFSA-N 478.936 5.649 30 40 JKEB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1 16751005 ZNVIMQWBLTVXMP-PMERELPUSA-N 499.618 6.856 30 40 JKEB COc1ccc(N2C(SCC(=O)O)=N/C(=N/c3ccc(Cl)cc3)C23CCCCC3)cc1 23485227 KYNLKCPZIDZNDR-NJNXFGOHSA-N 457.983 5.776 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccnc1 59102900 ILYAFRKAFLQDCH-AREMUKBSSA-N 478.633 6.589 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)SC1=S 59186510 DGJINEGFKMBQRW-VCHYOVAHSA-N 480.394 5.608 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1OCc1ccccc1 59193729 CPAMLJLVLPJBBO-UVHMKAGCSA-N 484.408 7.151 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3nc(-c4ccccc4)c(C)s3)cc2)cc1 59193887 VNLWOWVWCHAEEN-PCLIKHOPSA-N 463.584 5.641 30 40 JKEB Clc1ccc(/C=N/c2ccc3nc(SCc4ccc5c(c4)Cc4ccccc4-5)sc3c2)cc1 59472554 YDWITARXLGAJQF-OKCVXOCRSA-N 483.061 8.564 30 40 JKEB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl 59523091 HBBBSYGILBVDNC-STEBSUCVSA-N 485.393 5.299 30 40 JKEB CCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cc(N)ccc1C 59663157 SZVVAXNHRLCFPO-UHFFFAOYSA-N 452.749 7.459 30 40 JKEB CC(=O)N(c1nc(/C=C2/S/C(=N\c3c(C)cccc3C)NC2=O)cs1)c1ccccc1F 97990598 PCDIJTGTYKQVNF-YBFXNURJSA-N 466.563 5.475 30 40 JKEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(C)cc2)cc1 100225018 FUKMMWZFUDKHLE-UHFFFAOYSA-N 483.616 5.164 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 100318176 CYSUBJDCGYJBGR-NHDPSOOVSA-N 473.854 5.662 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccc(Oc2ccccc2)cc1 100527865 IBOPPADYZDEOFV-BYNJWEBRSA-N 487.972 6.446 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1 102525130 IFOHZYAVSQGVTI-JBCNATCCSA-N 492.578 5.391 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 102643689 UEIAWULNEOUWDL-BBHOXHGRSA-N 494.374 5.939 30 40 JKEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 102872950 IKCWOGGIQCWCCL-NHFXJNLRSA-N 462.329 5.060 30 40 JKEB F[C@@H](C(F)(F)F)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103537677 LBHOUQFBOJVJDS-REOHCLBHSA-N 450.088 5.600 30 40 JKEB C=CC(=O)OC[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 103548249 KUVDUNSKDMCXHU-RXMQYKEDSA-N 470.128 5.021 30 40 JKEB C=C1[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C(=O)O)CC[C@]21C 140404653 RDOIACMZJPLQIZ-CIMUNPLSSA-N 456.667 5.590 30 40 JKEB biogenic,in-vitro CCN1c2ccc(/C=C3\SC(=Nc4ccccc4)N(CCCOC)C3=O)cc2[C@@H](C)CC1(C)C 260563089 FKQXIEFSMWUADR-WPQQYMLXSA-N 477.674 6.439 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)c(Cl)c2)SC1=S 408577848 UUPYXXTVHZIDRA-ODLFYWEKSA-N 458.992 5.053 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(C)cc1 408593427 POIWJGUGCPQPAW-OGLMXYFKSA-N 460.530 6.160 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)ccc1OC 408706126 VPVBGHAAEOVXEL-UHFFFAOYSA-N 472.566 5.630 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc4c(cc3Cl)OCO4)c(C#N)c2-c2ccc(OC)cc2)cc1 408727048 DEXCPFVBAKIGDK-AMVVHIIESA-N 486.911 6.635 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)c1 408815207 URYBMVFPWRHCBR-QFEZKATASA-N 472.013 6.851 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)S1 408867973 LWUHBEIXDHVUEV-MXAYSNPKSA-N 488.012 6.552 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 408908664 AWKSBJBOHRUGGX-URVOCPGOSA-N 487.584 6.946 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2C2CCCCC2)cc1 408909076 BXZAEQJANXDCDN-FHANCIAUSA-N 482.649 7.511 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 408943384 SCUMPEODSFCKGL-UUQTWXEZSA-N 485.425 7.591 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1 408960558 GWWMLWGXKYNHEV-MHWRWJLKSA-N 481.813 7.283 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4F)c(Cl)c3)S2)cc1 408965708 LPNBGGGTPVTMHA-CIAFOILYSA-N 487.383 6.912 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc1OC 409017511 XBASNBZTUUCADI-NGIYOEEDSA-N 495.826 6.134 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409049808 XOSMJINFURVTPY-RGVLZGJSSA-N 472.360 5.015 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(Br)c2)S/C1=N\c1ccc(C(=O)O)cc1 409056216 FSVQFZVFJQZEAL-RVFNTIOESA-N 489.391 5.558 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc2ccccc2c1 409064170 CEJYNZVXWACZBH-HIWRWHBISA-N 499.920 7.331 30 40 JKEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(Cl)c(Cl)c1 409102876 BQDKXDSSOVSNRD-KALUYTGESA-N 471.266 6.774 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 409208668 DKVLYADWFIDYPB-WRIATZMJSA-N 483.590 5.662 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C 409218015 SCAHVKWKTGNTNF-KKMKTNMSSA-N 493.279 7.536 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)CC 409288495 ALABKGDHSFPOAV-FQEVSTJZSA-N 473.617 6.241 30 40 JKEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(OCC(C)(C)C)c1 409289340 FWJVIHRCHLMLBO-UHFFFAOYSA-N 460.622 5.817 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCC4)c(F)c3)cc12 409297791 MLKDELCYXNIXGE-UHFFFAOYSA-N 482.515 5.440 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1C(F)(F)F 409302505 GECGCCOQDHEBOB-UHFFFAOYSA-N 452.274 5.358 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12 409317611 RDUFQZFSYRHRKL-UHFFFAOYSA-N 488.183 5.238 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)=O 409328058 YNLJCKLFOBMFHI-LBPRGKRZSA-N 476.758 5.133 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)s1 409333024 ATOXBCDWEKRSKO-VEPWRKEPSA-N 460.924 5.340 30 40 JKEB CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCC#N 409350884 ZASQXFIQJZCBCG-WOJGMQOQSA-N 464.490 5.412 30 40 JKEB CCOC(=O)c1cccc(/N=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)c1 409387925 YODGBROVVPHRKU-WGARJPEWSA-N 450.560 5.660 30 40 JKEB C=C(C)[C@H]1C[C@@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cc(CC(=O)O)ccc1OCCCC 585263988 VFZTWFZJHRDZDP-VCOBNDOXSA-N 457.010 6.972 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C#N)cc2)o1 1531226857 LHYYBLQNALLAJK-PJAVDKHJSA-N 475.346 5.686 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 717663 GGPVWUFBIMLXHP-AVRWGWEMSA-N 463.599 5.604 30 40 JKEB Cc1ccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 1409025 PXELCBLMZRZSRH-IPBJYNAHSA-N 494.591 6.069 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccc(O)cc5)(c5ccccc54)[C@H]3C2=O)cc1 1433979 PJEHYLWIUTWMAH-QLELHQPMSA-N 484.555 5.654 30 40 JKEB COc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CCCC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1 1460947 ISZCDMOJYBIGBG-XNMGPUDCSA-N 477.516 5.321 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(F)c([N+](=O)[O-])c1 1826189 LNMFPUVZUDZSBN-UHFFFAOYSA-N 474.496 5.301 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(Br)cc3)n2)cc1 1914970 DZYSLSVJOSZSCD-UHFFFAOYSA-N 487.422 7.351 30 40 JKEB COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1c1ccccc1OC 2665212 IAINEHHJRGAURT-AOKXBXCXSA-N 495.988 5.522 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cccc5ccccc45)nc3c2)c1 3090222 OIFIETXHWRYCEC-LGJNPRDNSA-N 488.297 6.775 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3ccc(C)cc3)c2C#N)cc1 6245204 DDLVYUXIGRVBJE-HXUWFJFHSA-N 479.605 6.724 30 40 JKEB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1C#N 6443363 XHGZTEOAZCJFOG-FQEVSTJZSA-N 498.051 7.677 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 6474291 CRMPKDZQRQDWGA-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)nc1 8743092 PNGBIGFDWPAJHE-NDZAJKAJSA-N 459.509 6.561 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 8811410 VDAXTRJIVDICRC-UVHMKAGCSA-N 463.792 6.748 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 8973750 QNHCTNDWLGXWTL-HXUWFJFHSA-N 464.905 5.872 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4Cl)c3C)C2=O)c2cc(OC)ccc21 8993442 MHPZENZEVQSTKP-DHRITJCHSA-N 487.939 6.467 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8996759 WDZHODYWHYSXKT-JOCHJYFZSA-N 490.606 6.102 30 40 JKEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1COc1cc(C)c(Cl)cc1C(C)C 9043539 HATIHEGCHBBKIH-MZJWZYIUSA-N 467.953 6.714 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 9296692 NMEUZJOVQONDGA-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9357267 ZRXXWNYIYFXEEE-NSYGIPOTSA-N 496.588 6.019 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccccc3F)sc2c1 9358920 HERANXRCFFGDAN-QHCPKHFHSA-N 488.540 5.789 30 40 JKEB COc1ccc(C(=O)Oc2ccc([C@@H]3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2)cc1 9424353 JSCOTZHDMRVFOS-MHZLTWQESA-N 468.553 6.136 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3)cc2)c1 9464106 GCUQEMSAERSAKB-XMMPIXPASA-N 482.561 5.813 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc(C(C)(C)C)cc1 9678910 MXBRGKPBUBLUPY-GDLZYMKVSA-N 478.636 7.437 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCc2ccccc2)cc1 9805253 VZIKJQHLGLWLLB-OGVWKLGRSA-N 486.615 7.554 30 40 JKEB COC(=O)c1ccc(COc2ccccc2/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)cc1 12566249 IFSUGTKXHZPFIS-HXVZTMQTSA-N 476.532 5.758 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1N2 12652357 QBNYWBCBRIYEDY-ACSYHNTCSA-N 480.589 6.484 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(CC)cc1 14134233 AZWSCRPXGAZVNH-UHFFFAOYSA-N 464.635 5.768 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(Cl)c(Cl)c2)N(C2CCCC2)C1=O)Nc1ccc(F)cc1F 15913149 KWXLGJJBZTXZPB-KRFPAQGRSA-N 498.382 6.175 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccccc1Cl 15930379 WIDYKAZENSHGIT-SANMLTNESA-N 488.056 7.353 30 40 JKEB Clc1ccc(Sc2oc(/C=N/N(c3ccccc3)c3ccccc3)cc2Br)cc1 16487969 NTFXPJQNHMVCTG-WGOQTCKBSA-N 483.818 8.019 30 40 JKEB O=C(Oc1ccc(/C=N\c2ccc(O)c(-c3nc4ccccc4o3)c2)cc1)c1ccc(F)cc1 16545308 MPODMBHUKQHHTE-MWLSYYOVSA-N 452.441 6.309 30 40 JKEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1 22757329 VWSYPGPIKKQONL-VULFUBBASA-N 496.976 5.518 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1OC 25182000 YXZZMCRFPXZRNE-AREMUKBSSA-N 496.623 5.705 30 40 JKEB N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCc1ccc2c(c1)OCO2 32594055 RJJAXOVLXFHNGK-UHFFFAOYSA-N 459.889 5.786 30 40 JKEB N#C[C@@H](c1ccccc1)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1Cl 32931746 GTFHKNMEGHKZHP-QHCPKHFHSA-N 482.971 5.684 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 34704808 QSGOUCVXVVJXDB-ZDUSSCGKSA-N 481.836 6.208 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 38148510 LCYUMJIXWCZITH-ZGSUXBTKSA-N 468.726 7.934 30 40 JKEB biogenic C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 43737263 XUDTWJGGQFHXCR-QCZWRQIRSA-N 484.765 7.568 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(O)c1 59102914 UMPBTSNVVCQKPN-HHHXNRCGSA-N 493.644 6.900 30 40 JKEB CCCCCCCC[C@H](Oc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1)C(=O)OC 59268481 VARMLVJYYAWTKU-DEOSSOPVSA-N 452.547 6.140 30 40 JKEB Cc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(C)n1-c1ccc(F)cc1 59315978 SRARSAHEVPHOPE-SSEXGKCCSA-N 464.584 7.696 30 40 JKEB Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1 59475139 NXNJHLHPKXWFAM-DHRITJCHSA-N 484.806 7.045 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(C)c(C)c1 68766753 RGAHOSKAQIGRLY-GBWXISRYSA-N 461.509 5.469 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)ccc1OCc1ccccc1 83318314 VCNHXUUVIWELDY-BKUYFWCQSA-N 485.392 6.473 30 40 JKEB CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1 97959791 SDIQOFCPXGDYOX-MUXFTLNZSA-N 479.690 6.543 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 100302933 UOCUAURUGNTJOU-BQBQDAPNSA-N 469.972 5.038 30 40 JKEB CCCCCCCCN1C(=O)/C(=C\c2nc(-c3ccc(C)cc3)nn2-c2ccccc2)SC1=S 101411321 QAFQKLOWRHWKRQ-FCDQGJHFSA-N 490.698 6.804 30 40 JKEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102597090 WRANLXDVRILPNE-LFVOPCPISA-N 473.268 5.117 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccccc1 102857361 LVTPXLFZCYSBDP-DFXXOVSGSA-N 498.623 5.338 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 102883405 GPLQNRSKCAGGNW-HOGKFDNTSA-N 458.514 5.679 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1 102927089 FNSUSEHEZUASNP-HOGKFDNTSA-N 492.503 5.600 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)CCCCCCCCC(F)(F)C(F)(F)C(F)(F)F 169795140 AJIYRVJOPFDXSF-UHFFFAOYSA-N 450.254 7.773 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 257349712 QNSOCDXXOMBZGN-BSDZMCSFSA-N 454.695 7.161 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O 408539675 XYTINAWLBAHQRU-PTGBLXJZSA-N 499.007 6.144 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1Cl 408571007 MSLYRTWGVGLMPR-FQEVSTJZSA-N 466.324 6.334 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)S2)c(C)c1 408723797 OMSBTXRUHPFUQA-RGVLZGJSSA-N 453.907 6.017 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3-c3ccccc3)S2)cc1 408785515 GSIRCBMFUOUKKX-BWAHOGKJSA-N 465.578 6.353 30 40 JKEB CCc1ccccc1/N=C/c1ccc(OCc2nc(Cl)c3c4c(sc3n2)CCCC4)cc1 408874172 ZRNFARGFZYLTNZ-RWPZCVJISA-N 462.018 7.116 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OCC)c2)S/C1=N\c1ccccc1 408912222 PLFMLKXYAJNVGR-AGPWXHRDSA-N 486.637 6.987 30 40 JKEB FC(F)(F)c1ccc(N/N=C\c2ccc(OCc3ccc(I)cc3)cc2)cc1 408932886 FLNYQMVYEWYMIW-ZMFRSBBQSA-N 496.270 6.335 30 40 JKEB N#Cc1ccccc1COc1ccc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409039127 WKDFGPNJVCPHPZ-HIUVJMHLSA-N 453.745 5.505 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N\c1cccc(C(=O)O)c1 409060173 ZHGXOGYYWUXWRL-GYOQDEGTSA-N 497.916 5.830 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409115913 IILWGWFYRWTPBN-UHFFFAOYSA-N 470.440 7.929 30 40 JKEB COc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409144184 JGMDRRRIFKNLIQ-JUXURWKPSA-N 458.517 5.075 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1C(C)C 409209815 JDWOCXJRXWNUDI-YRTYMPHOSA-N 481.420 6.801 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccc(C)c(C)c2)C2=C1CCCC2=O 409253964 HERNPWJEHSPYDS-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB C[C@H](C1=C(c2c(N)ccc3ccccc23)CC(C)(C)CC1=O)c1ccc(-c2cccc(C(=O)O)c2)o1 409336821 WIWVWERNXZBSGK-SFHVURJKSA-N 479.576 7.327 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1Cl)Nc1ccccc1F 409379605 YKHTWYXOGJENIC-KBKYJPHKSA-N 496.163 6.663 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(COc4ccc(F)cc4)o3)c2C#N)C1 695532 NCLYXTKBNNQXPH-OAHLLOKOSA-N 452.551 6.334 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl 781350 WPVAQSLILCRTAV-ODCWNRFASA-N 485.939 5.031 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccs2)cc1 1411057 DPUUNZQEPYEOOV-DEOSSOPVSA-N 472.566 5.449 30 40 JKEB O=c1oc2ccccc2cc1-c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1 1884415 HEECDUFHCSBKQC-WYMPLXKRSA-N 465.259 5.587 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC 2088169 UGVCKFLIWKBZHJ-HHHXNRCGSA-N 456.586 6.126 30 40 JKEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@@H]2C)C3=O)cc1 2134903 SZAQASNWKJTRST-MWQSPYHUSA-N 454.478 5.280 30 40 JKEB biogenic C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2413666 QIZZNYYRYQWFCB-FQEVSTJZSA-N 479.945 5.175 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)cc1OC 2425741 AKFNPSOTPPFLEJ-UHFFFAOYSA-N 485.588 5.580 30 40 JKEB Cc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3cccc(C)c3)C[C@H]2c2ccccc2)cc1 5616175 GJKZWIYHBBTBRY-SANMLTNESA-N 479.584 5.339 30 40 JKEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(Cl)cc3Cl)n2)cc1 6156949 RJWDYXAXLGGNNC-RPPGKUMJSA-N 484.347 5.582 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)OC3CCCCC3)n2)cc1 6157040 HHUOZDJQCFHVSK-UHFFFAOYSA-N 458.583 6.264 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2C#N)cc1 6246505 WZUABTVZNJJPLV-UHFFFAOYSA-N 498.539 6.374 30 40 JKEB CCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(OC)c(OC)c3)n2)c(O)c1 6500672 NHJDXCPYVLIAOJ-RDRPBHBLSA-N 484.556 5.768 30 40 JKEB CCN/C(=N\C(c1ccccc1)c1ccccc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 8424300 GGADJIQXUQKJLU-DEOSSOPVSA-N 487.625 5.206 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1Cl 8722227 DMXHSDJBELNJJL-IBMDTYPBSA-N 466.990 6.915 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccccc2F)cc1 8753374 QHUNUSHHAVPZPI-WXTAPIANSA-N 494.488 6.597 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8816702 IFOVDBTUQBZZSQ-FQEVSTJZSA-N 475.482 5.197 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1 8820840 JTFYOPHCPSOYMB-UCQKPKSFSA-N 480.973 5.828 30 40 JKEB CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 8994375 OIOLMYUCTHFRKR-RUZDIDTESA-N 471.428 7.183 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(OC)cc3)sc2c1 8996806 VFZIJSSUYIFZTD-OAQYLSRUSA-N 476.579 5.712 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(F)cc2)no1 9272472 UEKPFRAAWCJLHR-HXUWFJFHSA-N 499.336 5.657 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 9275735 XYBVAMJVFPGJKH-FQEVSTJZSA-N 464.543 5.897 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 9334079 IPZHQZVPQOVUIK-CZNAVJSXSA-N 494.632 5.028 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 9423898 KJACUDCEGZZFEZ-LGJNPRDNSA-N 483.520 5.477 30 40 JKEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccccc1F 12413059 LHCVEHSMDAJVFR-CUVVAGTFSA-N 489.568 5.598 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nc2c(c1-c1ccco1)CCCC2 12650270 WOSIJKDTCIRISW-UHFFFAOYSA-N 481.577 6.615 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)NCCC(C)C)ccc1Cl 13109308 SENOYKJTTMGRTA-UHFFFAOYSA-N 455.407 5.151 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(c3ccc(C)cc3)C1=O)S2 13285671 HSULIRKXWFGUBN-SCMILFJUSA-N 473.623 6.491 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 13285964 NBTXIDIMDIPRDO-JWGURIENSA-N 493.669 6.839 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(C)c(C)c2)c1 13286056 XUGGSCIAPARYNN-SCMILFJUSA-N 457.624 6.791 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(Br)cc1 14081407 ASXPZYCMMMIPHP-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cc2ccccc2o1 15018920 GDBXRSYVXUIYLH-UHFFFAOYSA-N 487.354 5.510 30 40 JKEB COc1ccccc1CN/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 20761381 MJVBYVDRFYWNJC-DHRITJCHSA-N 459.771 5.814 30 40 JKEB Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN(CCC#N)CCC#N)c2=S)cc1Cl 25314923 IXTUJERNFWUHFM-UHFFFAOYSA-N 471.417 5.772 30 40 JKEB N#Cc1ccc(-n2c(SCc3nnc(-c4ccc(Cl)cc4)o3)nc3ccccc3c2=O)cc1 45619437 WFDJUGWVRRIENX-UHFFFAOYSA-N 471.929 5.253 30 40 JKEB C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc12 58502143 WZTSLYRAKJXSPS-VUINPIDISA-N 484.640 6.335 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1F 59105025 WLWABTDCGBCSGI-XOVMAZANSA-N 475.383 5.428 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C 70697247 PMYUHCNZFCGFFL-SJDLMCBBSA-N 484.809 9.664 30 40 JKEB biogenic CCCCCCCCCCCCN1C(=O)/C(=C\Nc2cc(Cl)c(OC)cc2OC)SC1=S 97961956 ORQXRVQFAGTZEW-OQKWZONESA-N 499.142 7.392 30 40 JKEB CCCCCCCCCCn1c(=O)c(C(=O)Nc2ccccc2Cl)c(O)c2ccccc21 100707442 LVUCVIKVWPJIFF-UHFFFAOYSA-N 454.998 6.754 30 40 JKEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@@H]3C2=O)sc2c1CCCC2 101125928 HZEMEAFFKBPSFH-ZRBLBEILSA-N 489.984 5.203 30 40 JKEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102542943 GYAOGXFEXIRJNW-ZHHPLPSFSA-N 480.948 5.832 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(C)cc3)sc2c1 102691160 BVUZZZNRBMFUPB-MOBKVPTQSA-N 458.539 5.695 30 40 JKEB O=P(OCC(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F 103624396 ZDOOXJCSVYVMQL-UHFFFAOYSA-N 494.087 5.737 30 40 JKEB Cc1c(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 214127360 KHEQNXLUJPJQGH-VULFUBBASA-N 498.007 6.760 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 408812909 CCFFYYOVNSKREI-JAIQZWGSSA-N 478.397 6.366 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccc(F)cc1 408855091 DGIBTXADBOWHFK-UHFFFAOYSA-N 481.317 6.029 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(=O)N2C2CCCCC2)cc1 408909064 BWFGTYYMPYOJCH-XJBRANNNSA-N 460.574 7.331 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)o1 408913788 NTCSIFVKKAUKOX-STBIYBPSSA-N 456.542 7.082 30 40 JKEB CCCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cccc1OC 408914453 UVYBZYMIFZAKRB-VXQSOKKJSA-N 472.610 6.909 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc23)cc1 408914954 ZXTCAMREVILPRV-YSMPRRRNSA-N 476.330 6.536 30 40 JKEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c(C)n1-c1ccc(Br)cc1F 408942379 XPVSYEWRHVIWDX-RAWMCFOBSA-N 454.265 6.461 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3cccc([N+](=O)[O-])c3)S2)cc1 408966024 MLUCFCKAPHYSLI-HYARGMPZSA-N 461.499 5.074 30 40 JKEB CCCCCCCCNC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408978924 OTLHFWOZBFUSJB-UHFFFAOYSA-N 470.646 6.401 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409052153 BYIWCXUCSRQTHP-DHRITJCHSA-N 455.370 6.002 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(N4CCCC4)cc3C)sc3c2CCCC3)cc1 409057932 MYVIRPDIBZDHJB-RDRPBHBLSA-N 457.643 6.847 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(Br)cc1 409082324 SAHPSNWIMWQPDV-XNGBXZAESA-N 494.502 7.691 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(C)cc1 409099926 RTUGUICHXRWABD-WYMPLXKRSA-N 471.311 5.094 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1C#N 409101875 XAKFJGWJBKDMSN-VPUKRXIYSA-N 460.843 5.659 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCc1cccc2ccccc12 409209682 HDISHFPYDKDXBZ-STBIYBPSSA-N 490.397 7.339 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)S/C1=N/c1ccc(F)cc1 409230676 FGVUXCAQFWCBAC-BUFWBFRFSA-N 466.965 6.682 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3Br)cc12 409296691 QZGILJJMSDESHC-UHFFFAOYSA-N 474.314 5.463 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c(Cl)c1 409309894 NRWNGJCLTSUUOV-UHFFFAOYSA-N 497.220 6.088 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(Cc2ccccc2)c1C 409319910 NOFQBTJDGJVTME-UHFFFAOYSA-N 491.433 5.850 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Br)c(O)c(Br)c1 1531383213 CSRXKMFCUJCOFV-WYMPLXKRSA-N 499.162 5.176 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 709610 OJMWFVLFGLBCOF-XGCWNURASA-N 472.541 5.398 30 40 JKEB N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 887837 YJZVDPLKBMRUIZ-UHFFFAOYSA-N 475.961 5.102 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3O)cc2s1)Nc1ccccc1 1057999 FDSLGRRNMPJGLN-WYMPLXKRSA-N 498.427 6.246 30 40 JKEB C=C1S/C(=N\c2c(C)cc(C)cc2C)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2 1566917 HGXZSOPAHONQJE-WCTVFOPTSA-N 495.113 8.573 30 40 JKEB Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)c2ccccc2n1 2084477 JWTNORZVYPHPAS-UHFFFAOYSA-N 451.595 7.055 30 40 JKEB CCOC(=O)C1=NN(c2ccccc2Cl)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2400088 FRMRLPZFLFSSOA-JOCHJYFZSA-N 474.007 5.455 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1 6246523 OHKCRLMWAWORQR-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB Cc1cccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)S2)c1 8408180 VOBUBZGDUJUCLE-YZSQISJMSA-N 450.563 6.619 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 9271301 ADKMTHYKYCZYMQ-IBGZPJMESA-N 499.932 5.113 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 9470653 UCGWPDLVJQTSNA-NSYGIPOTSA-N 457.526 5.505 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2Cl)cc1OC 9546522 KQZUKMZWRVYODC-CBZJRKILSA-N 485.971 6.123 30 40 JKEB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n1-c1ccccc1 9632215 VBNUQSJEOJYQNC-UHFFFAOYSA-N 475.961 5.199 30 40 JKEB N#Cc1ccsc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 9632760 FQPAIBUNQKABHO-UHFFFAOYSA-N 487.654 6.191 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1ccccc1OC 10000910 NKZFXGRGEMBMNB-LQKURTRISA-N 487.581 6.191 30 40 JKEB O=C(/N=C/NNc1ccccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 12338540 OJPGQUYKTOLLNC-UHFFFAOYSA-N 469.769 5.007 30 40 JKEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)c(C)c1 12600753 YXXFAHURDHREFZ-WYMPLXKRSA-N 493.372 5.765 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(OC)c1 14134235 IRWDLJTXJSTQMY-UHFFFAOYSA-N 466.607 5.214 30 40 JKEB Oc1ccc(I)cc1/C=N/c1ccc2nc(-c3ccc(F)cc3)[nH]c2c1 15134757 CTYKZCXTWQVJTR-FOKLQQMPSA-N 457.246 5.430 30 40 JKEB COc1cc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)ccc1OCc1ccc(Cl)cc1 16214617 OWASMKFAFONKLR-HIUVJMHLSA-N 456.798 6.069 30 40 JKEB COc1cc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)ccc1OCc1ccccc1Cl 16311198 KBVTVOXQESUZRY-KBVAKVRCSA-N 482.967 7.795 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 17197763 PXABABPKHDMQPP-AREMUKBSSA-N 497.551 5.032 30 40 JKEB N#Cc1cc2c(N)c(C(=O)Nc3ccccc3SCc3ccccc3Cl)sc2nc1N 20064412 JUEDYRCWBCBOPZ-UHFFFAOYSA-N 465.991 5.530 30 40 JKEB O=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H](N2CCOCC2)C12CCCCC2 33435843 NHJPQOGUVCLFLG-ISNHSLPUSA-N 461.650 5.052 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(C)cc2)cc1OC 35147212 IQPHZAJKWAEXTD-YFQVFYAGSA-N 483.564 5.233 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc(Cl)cc1Cl 59194432 XPQJXBIPEDEWHG-BRJLIKDPSA-N 472.353 6.277 30 40 JKEB O=C1C(=O)N(c2ccccn2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1 101100192 VKRRTFXDWNIFNB-LFVOPCPISA-N 469.722 5.124 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1C 102699329 UNBJJUXYLQVESC-AYWGPLOBSA-N 470.550 5.548 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccccc1 102862724 HYJRTTKGYWMTRM-NHFXJNLRSA-N 464.905 5.715 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102932372 NJTMGDXJKBKZGX-MRJHHRETSA-N 489.484 5.278 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc(OC)c1O 106731059 BAIRJWWPNNVWAT-WQRHYEAKSA-N 460.349 5.128 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 118926908 JBNKMIVUWXRCOY-BFIMAXGYSA-N 484.765 8.119 30 40 JKEB Cc1ccccc1C(=O)O/N=C1\c2ccccc2/C(=N/OC(=O)c2ccccc2C)[C@@H]1c1ccccc1 253578791 YUFSGCVNGJKMHS-DKHYXXOUSA-N 488.543 6.223 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C(=NO)C3=O 263595042 DCXLPAQDVMWNSP-CZIKHTJUSA-N 485.709 6.357 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(CC)cc3)c2-c2ccccc2)cc1 408740177 AHRAPLBMEUVLJU-JGRMKTMXSA-N 470.616 8.523 30 40 JKEB Cc1ccc(Cn2cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c3ccccc32)cc1 408799224 YIVIZSPBXXSBCL-QHRDZIHJSA-N 481.577 5.930 30 40 JKEB CC(C)c1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(C(C)C)c1O 408843279 FFCBNNMVECAXGF-LEGKVYBRSA-N 484.665 7.312 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OC(C)C 408862895 JDWWVKBQKOUCCX-WCKQDYEWSA-N 464.631 6.665 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccc(F)cc1 408868223 NIJQJIMCMHMYSP-QRVIBDJDSA-N 482.964 6.267 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(C)C 408912544 NPUJHWYODHWDFH-FUQOYWQNSA-N 458.583 6.539 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(Cl)c1OC 408934996 BXMMOWHUEWHBJA-PRZWFUNJSA-N 458.989 7.243 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCCC4)cc3C)SC2=Nc2ccccc2)cc1 408961007 PSHUEYYADDTMCJ-WBLURPLBSA-N 483.637 6.408 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(F)cc3)S2)cc1 408963217 XYWLHRKRMYVYBC-HYARGMPZSA-N 461.518 5.043 30 40 JKEB CC(C)Oc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 409058064 SDZUQOQPFUYDOQ-UXTWZOPHSA-N 475.364 5.168 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1OC 409076654 BOMPIKSUNAHRDX-ALMWKJIMSA-N 480.630 6.190 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc2n1Cc1ccccc1Cl 409143676 HYOFZOYEHVAJNT-WGRFVUEKSA-N 457.961 5.183 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 409177393 DEKOYKGCQHRVFQ-FCDMULRGSA-N 455.341 5.104 30 40 JKEB N#Cc1c(/N=C/c2ccc(Sc3nc[nH]n3)c([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1 409188931 KTSNOVUHAVLWFG-RWPZCVJISA-N 492.520 6.413 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409202330 PSYMQKFOJYRPGX-RPPGKUMJSA-N 488.765 6.447 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc3c(c2)OCCO3)cc1C(C)C 409290650 MTGXLYMKNGEAKO-UHFFFAOYSA-N 483.568 5.547 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(C)=O)cc1C(C)C 409296420 HXQWCZHEMVDTJA-UHFFFAOYSA-N 483.568 5.702 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OC 409352613 XFCRJKPPCIOINA-UNOMPAQXSA-N 456.545 5.136 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(CCCc3ccccc3)C2=O)ccc1OCC#N 409376498 YNSWHPNAAYKVQA-OPJPQSSFSA-N 483.593 5.834 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)N(CCCOC)C2=O)cc1OC 409384618 DGUVWDZGZKUXOL-NHFLCAQDSA-N 489.037 6.166 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2ccccc2)c2ccccc12 409406661 YCGZOGITIJLDHO-UHFFFAOYSA-N 454.533 5.949 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(C)c1 1531263434 SMKAHGIZAHNDFS-KSXCTLEASA-N 467.411 5.463 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CC)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O 2037874944 FLEKJYUCSPUZET-GISMLAESSA-N 498.663 7.692 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)[nH]3)c2C#N)C1 638239 XVXYVIDFGOOQMX-OAHLLOKOSA-N 451.621 5.287 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl 688524 HUOKSJYYEFDRGI-IFXJQAMLSA-N 458.341 5.241 30 40 JKEB CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 2068350 KSHAEVDEZPRHCI-QYVRTBTHSA-N 493.603 6.349 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccc(Cl)cc1 2076663 KRKIJFHAIIUUAY-UHFFFAOYSA-N 491.027 7.319 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(Cl)c1 2442312 PRSYAFNSXCGQKL-UHFFFAOYSA-N 487.334 6.188 30 40 JKEB Clc1ccccc1OCCCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21 2590184 JDIMBFLXYRQEIH-JVWAILMASA-N 460.990 6.820 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1cccc2c(/N=C/c3c(O)ccc4ccccc34)cccc12 3144486 QNXXOUOZRZULST-ZXHXELASSA-N 466.540 8.059 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3c4ccccc4Sc4ccccc43)nnc12 3302160 IWSVXQRKSCQNHJ-UHFFFAOYSA-N 497.605 5.152 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)nc1 4048019 KNGUGZMDDKOXFE-PGGKNCGUSA-N 496.148 6.084 30 40 JKEB Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)Nc1cc(Cl)nc(Cl)c1 4288431 GURDQSVQLOPXMY-UHFFFAOYSA-N 475.119 5.528 30 40 JKEB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccc(C)cc2cc1C#N 6089501 OAKZLFGNNXXNQY-UHFFFAOYSA-N 487.606 6.051 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCCC3)sc2c1CCC2 8394862 ANUWBTSHHDTSIG-UHFFFAOYSA-N 471.611 5.047 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3/C(=O)N(C)c4ccc([N+](=O)[O-])cc43)C(=O)N2c2ccc(C)cc2)cc1 8435367 YIVZOTBPVAFHGJ-QHZZAZJUSA-N 484.537 5.367 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8737868 SMZYYGDHESHPSJ-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9009104 ANGQVWYIMCLDMH-JOCHJYFZSA-N 480.948 5.725 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9184925 WHJHQKBCSUXEGH-NXLSWJSLSA-N 483.008 5.058 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 9334250 IATXWZWYJADTMD-DEOSSOPVSA-N 484.577 6.095 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9463644 LIMMJBLHJRCYDY-WINIVTDRSA-N 498.579 5.362 30 40 JKEB C=CCOc1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 9514359 SSFCUJBXLMPSPJ-SFQUDFHCSA-N 497.016 5.377 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 9553611 GYGKXTXVIYSSRY-LYZGTLIUSA-N 454.545 6.382 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1 9600860 IQBIMXCIKARYGP-INIZCTEOSA-N 465.600 5.106 30 40 JKEB C=CCn1c(SCc2cc(=O)n3nc(CC)sc3n2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 9663412 XPGOJZUGWYVKRX-CQSZACIVSA-N 498.703 5.027 30 40 JKEB CN(C)/C=N/c1c(C#N)s/c(=N/C(=N/c2ccccc2)c2ccccc2)n1Cc1ccccc1 10212904 WGYXBVBVWVRFBN-CHFSMIKYSA-N 464.598 5.370 30 40 JKEB N#CC(C#N)[C@H](C1=C(O)[C@@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 13739188 HOLORYGJWUYJIY-SMIHKQSGSA-N 493.544 5.674 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C2=C1CCCC2=O 16189010 QPRUEKOZDAESGS-UHFFFAOYSA-N 458.514 5.217 30 40 JKEB Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)no1 21722614 ISAPJSQOJQRACE-SANMLTNESA-N 456.546 5.238 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2c[nH]c3ccccc23)cc1 22568018 IKFXWOYONMPTJU-KWMCUTETSA-N 460.537 5.942 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080825 IOAMBFKMJDGRLL-RUZDIDTESA-N 478.633 5.221 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1 25181710 AJQLQMXEWRSXQY-AREMUKBSSA-N 494.632 5.271 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc3ccccc3s2)c(OC(=O)c2ccco2)c1)c1ccco1 25501144 DSSXFLZXOLLKAN-AFUMVMLFSA-N 473.466 5.367 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc(Cl)c(Cl)c1 27027873 SIXABQBYNCITEJ-UHFFFAOYSA-O 456.180 5.641 30 40 JKEB Cc1ccc(C(=O)Nc2sc(N/N=C\c3cccc([N+](=O)[O-])c3)nc2-c2ccc(C)cc2)cc1 31829216 YFGVKCXYMPGSCP-YSMPRRRNSA-N 471.542 6.033 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(O)c(Br)c2)sc2c1CCCC2 59198990 PMOQUWJEJXASIQ-ZMOGYAJESA-N 455.377 6.098 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3ccc(C(C)(C)C)cc3)c(C)c2s1 72228795 ILQSBIGMLIQZPB-NTFVMDSBSA-N 452.624 6.426 30 40 JKEB N#Cc1cccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC[C@H]2c2cccc(F)c2)c1 98212684 WVTRIRSWSMTARI-DEOSSOPVSA-N 475.520 5.559 30 40 JKEB CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F 100045304 PWGBZBDTQADSAZ-UHFFFAOYSA-N 472.144 5.245 30 40 JKEB CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC 100311174 OXPCWUWUWIWSGI-MSUUIHNZSA-N 450.792 10.488 30 40 JKEB CCCCCCCCn1c(SCc2ccccc2F)nc2cc(OC)c(OC)cc2c1=N 100911323 WTBHYDUTIQVQLJ-UHFFFAOYSA-N 457.615 6.325 30 40 JKEB CCCCCCCCCCNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 100985151 DTZSEDCATZKVKT-UHFFFAOYSA-N 473.726 7.969 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3ccc(OC)c(OC)c3)sc3c2CCCCC3)cc1 101892822 KISKYJCFJVOKCP-JVWAILMASA-N 464.587 6.046 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C)c3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102144354 YGMFQTPKGVSWHM-SMTACHQSSA-N 461.587 6.703 30 40 JKEB CCCCCCCCCC(CCCCCCCCC)NC[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 104101921 CWJJGJRTXVOFQQ-RUZDIDTESA-N 490.729 8.380 30 40 JKEB O=c1oc2ccccc2c(O)c1[C@@H](C/C(CCN1CCCC1)=N/Nc1ccccc1)c1ccccc1 104296098 FFMALAORSVKWSR-GPUAGRTESA-N 481.596 5.975 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1Cl 108118956 BBUFPPIBCREZSW-YBQHNUSLSA-N 482.093 7.377 30 40 JKEB CC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncccc23)OC1(C)C 170027455 KKYPZKHAVFUVKT-UHFFFAOYSA-N 487.412 5.571 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OC 214816463 RGJAAHNADVUAKX-YBFXNURJSA-N 450.343 5.803 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@@H]4C)cc2)cc1 223611684 DJYKWVPSYNEUHZ-VGSHQSRASA-N 456.630 8.047 30 40 JKEB CCCCCCCCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1 408537383 DHPMIKBKVRROAE-UHFFFAOYSA-N 496.607 7.009 30 40 JKEB O=C(/C=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 408730031 DMDLCHNIYSFBNA-DYTRJAOYSA-N 470.528 7.616 30 40 JKEB Fc1c(F)c(F)c(N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)c(F)c1F 408735456 QDEKDAMBABLKJT-YLKCYHHESA-N 461.217 6.714 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 408766155 ZUWZZXDBCKHKKG-WQRHYEAKSA-N 470.304 5.509 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F 408779828 LPEOGNXEBLCNKN-YNMQQHPQSA-N 474.601 6.295 30 40 JKEB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/c3ccc(C)c(Cl)c3)o2)cc1 408806560 BHNKWPNIRRMNLX-STBIYBPSSA-N 493.028 6.692 30 40 JKEB CCOC(=O)c1c(/N=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)sc2c1CCCC2 408815969 JZRHYLHFHOAAAI-BRJLIKDPSA-N 457.935 6.166 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 408899697 VKHIQRDOJFLHIW-UHFFFAOYSA-N 495.663 7.137 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(Cl)c1 408900334 YCOXXRFNMQYPDT-UHFFFAOYSA-N 498.406 6.282 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccc(C)cc1 408911987 LLIWUJZDSFHFMV-DUSMRRGCSA-N 474.601 7.117 30 40 JKEB COc1cc(Br)cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c1OC 408912849 LZAMMUHCVIJGSP-WGARJPEWSA-N 499.430 6.410 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc(C)cc1 408914065 SIHRQMGHAIMBQF-QNABIRGRSA-N 456.611 6.977 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(C)c([N+](=O)[O-])c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408929226 ILCHPAFPCSMOEJ-YFGQCYJXSA-N 450.564 5.517 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C(=O)N2Cc2ccco2)cc1 408961037 QDUBFOUHAIOXRD-GGNNGZDKSA-N 498.608 5.949 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c2C#N)C1 409077980 HABLGDYIJCSZLC-DJLXCBRGSA-N 486.084 8.178 30 40 JKEB C=CCOc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c1 409086450 DSYAEWJTPGUECN-WYYDPCKZSA-N 476.642 6.738 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2)cc(OC)c1OCc1ccc(Br)cc1 409110411 VXEBAPKMKSWMJD-UHFFFAOYSA-N 452.392 6.686 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)S/C1=N/c1ccccc1 409155952 JKWBVSPVTGDJTR-NEWZVLFWSA-N 460.555 6.136 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCc1ccc(F)cc1 409208722 CUMUIRXIRWBFST-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1C#N 409213039 RYPKVVINCQNDIL-TUGOISKESA-N 484.021 5.888 30 40 JKEB CCn1c(C)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 409226489 TVNONWVLEXBVTO-JUXURWKPSA-N 459.549 5.196 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S1 409231116 HNSYLZSUTINPBM-LPYMAVHISA-N 479.945 6.027 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c2ccccc12 409318129 XHMMTDRYVYIQMY-UHFFFAOYSA-N 450.336 5.156 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccc(C)cc1 409351103 WFWRPHSGAOHQLZ-UHFFFAOYSA-N 485.451 6.056 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3C)cc2)ccc1OCc1ccc(C(=O)O)o1 409386764 XLQVCJHDOPIFRT-LQKURTRISA-N 457.482 6.417 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C 409407603 UVSDCRMQDLBTAN-UHFFFAOYSA-N 460.581 6.224 30 40 JKEB C/C=C1/C[N@+]2(CC(=O)c3c(C)n(C)c4ccccc34)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524730594 OIQLBNZHACVLGD-ONPOOONHSA-O 494.615 5.410 30 40 JKEB biogenic CC#CC(CC(=O)O)=C1C=C[C](OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)C=C1 1560406278 YGJUARLRSMLWQQ-UHFFFAOYSA-N 490.623 6.216 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037874966 GIDLRXJKDZUZLW-YLTWVVNKSA-N 459.380 6.047 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@H]12 2038218777 XUDTWJGGQFHXCR-RCFKROOTSA-N 484.765 7.568 30 40 JKEB CC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(F)cc4)cc3s2)cc1 714162 CYBMCSWOWYQOJB-LGJNPRDNSA-N 463.559 6.119 30 40 JKEB CN(C)c1ccc(C2=C(c3ccccc3)C(=O)[C@@]3(c4ccccc4)C[C@@]23c2ccc(N(C)C)cc2)cc1 1584191 HJRTVAPZBOOSTE-NOCHOARKSA-N 484.643 6.592 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 2072151 UFHCLTGHIDSXLO-WINIVTDRSA-N 491.584 5.027 30 40 JKEB COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1Br 2167815 SZBJTKTYGNOXIC-IMPNCLLRSA-N 481.755 5.043 30 40 JKEB CC(C)/N=C(/NC(C)C)c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1 2182570 RTBKKFFAALMENS-UHFFFAOYSA-N 468.729 8.769 30 40 JKEB C(=N/n1c2ccccc2c2ccccc21)\c1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1 2250324 QPNVJLSKXMOZLW-WXGDAXOSSA-N 462.556 7.667 30 40 JKEB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1/N=C/c1[nH]c2ccccc2c1Cl 2278594 DMZJQFFAQPZVDV-OPEKNORGSA-N 487.806 7.240 30 40 JKEB C=C(C)CSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)COC(C)(C)C4 2335445 NCHGSYRXDNHILL-UHFFFAOYSA-N 468.673 6.151 30 40 JKEB CC(=O)C1=C(c2ccc(Cl)cc2)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(Cl)cc1 2616101 LLRXGUBTVYMDAW-JOCHJYFZSA-N 453.394 6.430 30 40 JKEB CCCC(=O)Nc1cc(SCc2ccccc2)c(C#N)c(-c2ccc(OC(=O)CCC)cc2)c1C#N 3618000 RAPSXNAZQFSNJK-UHFFFAOYSA-N 497.620 6.833 30 40 JKEB N#CC1(C#N)[C@H](c2cccc3ccccc23)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 4042509 VUDQJAJDKPIEDG-NLDZOOGBSA-N 451.529 6.124 30 40 JKEB CN(C)c1ccc(/C=N/N(C)c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1 8435044 XAVKXDBXWZYNNB-MTDXEUNCSA-N 486.417 6.109 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)ccc1OCc1ccc(Cl)cc1 8820866 UNFQKGZOMKBHEV-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8899248 LRGHQUFYFVMDFU-QFIPXVFZSA-N 485.521 5.604 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8973381 LUJGTLQZVMKGHA-LJQANCHMSA-N 493.522 5.058 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 9241690 LZKQWLNHTKSUFV-QFIPXVFZSA-N 458.539 6.104 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(F)c1)c1ccc(F)cc1 9302061 FXZSDGFQRAHCGD-FQEVSTJZSA-N 466.440 5.497 30 40 JKEB COc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 9731190 FYMMOTGVLAQWQZ-NFFVHWSESA-N 453.527 5.038 30 40 JKEB N#Cc1ccc(COC(=O)c2cc(-c3cccc(Cl)c3)nc3nc(N4CCCCC4)sc23)cc1 12639518 CFPLFVKUXPFPHA-UHFFFAOYSA-N 489.000 6.231 30 40 JKEB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cccc2c1=O 12975146 NKZYLRNXYNUXGW-UHFFFAOYSA-N 472.884 5.089 30 40 JKEB C/C(=N\Nc1cccc(C(F)(F)F)c1)[C@@]1(C)N(O)C(C)(C)C(c2ccc(Cl)c(C)c2)=[N+]1[O-] 13098338 UTSQPYUBCKGMTK-WSSSDRMFSA-N 468.907 5.654 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc4ccccc34)NC2=O)cc(Br)c1O 13915025 UWJCTPGGTDSRCA-WOJGMQOQSA-N 455.333 5.208 30 40 JKEB CCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859819 VXPHAPXKUVORRX-AWEZNQCLSA-N 452.967 5.364 30 40 JKEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 16041120 MZBVEIDYCNWRKM-RQMUNXDHSA-N 477.645 6.436 30 40 JKEB biogenic C=CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc2scc(-c3ccc(C)cc3)c2c1=O 16044482 NKSAEOJGEMLMHB-UHFFFAOYSA-N 490.694 6.497 30 40 JKEB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N(CCC#N)c3ccc(F)cc3)[nH]c(=O)c12 16091140 XNMORFCMWUVDIG-CQSZACIVSA-N 472.611 5.060 30 40 JKEB CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1 16139102 YPQMTXUMDRWRBA-DHRITJCHSA-N 482.949 5.128 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)n2)cc1 16735615 MDQFFMAUVCQOBT-UHFFFAOYSA-N 477.895 6.032 30 40 JKEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)c1 17242511 CZKAMNZALJFKAB-NRFANRHFSA-N 491.588 5.823 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1cccc(Cl)c1 20196517 FROKPPVVLLNIMD-WKULSOCRSA-N 489.399 6.112 30 40 JKEB Cc1ccc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)cc1Cl 33655818 OHFZVKRREXLXQG-GATIEOLUSA-N 463.860 5.563 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)nc1 59427526 ZDRVFECCOJZJOT-FDAWAROLSA-N 493.954 7.214 30 40 JKEB CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC 100309728 JNPBFEOFRVRCKZ-UHFFFAOYSA-N 466.835 11.102 30 40 JKEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2Cc2ccccc2)cc1 100347925 YSXJIJABLWSGCO-XOFWUJAUSA-N 479.989 5.509 30 40 JKEB CC[N+](CC)(CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100744194 MFUCFIXJPGPRBR-FJCLMQFYSA-N 462.695 5.359 30 40 JKEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1ccc(O)cc1 100888112 VSZHZNCVBMKCOC-FQEVSTJZSA-N 477.561 5.108 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102493708 FSGHOVKPKGDCEA-LODGOHBISA-N 495.619 5.972 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102735126 GIJWIBFUUBMVLW-ZLYDLHQSSA-N 467.565 5.755 30 40 JKEB O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102801218 ZDRXOTLGYBQQEE-IBOXJLQUSA-N 475.751 5.185 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102925168 AHLKQCIRKFIPCD-NPJIAGGLSA-N 470.569 5.794 30 40 JKEB O=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 137075427 WHZXTVOEGZRRJM-UPHRSURJSA-N 458.092 5.299 30 40 JKEB in-vitro Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C(=O)N2c2ccc(C)cc2)cc1 408531191 LFANCKDSEYRMJE-GWISFZTMSA-N 492.984 6.229 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408591296 JLWHSBOHWAOQTO-KBKYJPHKSA-N 495.746 6.693 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 408765865 RBXUUUDEMCLLCV-NVMNQCDNSA-N 493.755 6.497 30 40 JKEB COC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)c1C 408779836 LXVSOLQZPZJEET-ZMOGYAJESA-N 472.326 5.544 30 40 JKEB O=S(=O)(NCc1ccc(/C=N/c2cccc(C(F)(F)F)c2)o1)c1ccc(Br)cc1 408787074 QRDIUHMTLZBBEB-BHGWPJFGSA-N 487.297 5.290 30 40 JKEB COc1ccccc1NC(=O)COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1 408807004 CLLDEMYXRWTLEP-FSGOGVSDSA-N 466.537 6.042 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc1)N2 408939216 LWBBRFWKALUSGD-WOILNNEZSA-N 470.616 8.151 30 40 JKEB Clc1cccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@@H]54)cc3)cc2)c1 408940547 ODWUNOREDDYOJL-YSCUOVIOSA-N 491.034 8.496 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O 408985476 MINHFTLMDRNOQL-OEAKJJBVSA-N 481.379 6.278 30 40 JKEB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1ccccc1C#N 408988110 GXJXJKNDEANGGY-UHFFFAOYSA-N 485.609 6.572 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)cc(Br)c2OC)C1=O 408996001 GJNHEBYXTHRPBV-YBEGLDIGSA-N 494.794 5.655 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1ccc(OC)cc1 409012267 PVOMZTOAQWDQDS-SVLBQRFGSA-N 466.647 6.620 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)N(C)C3=O)o2)c([N+](=O)[O-])c1 409054320 IXVOWXVVUIXTTK-PEOCZFDFSA-N 463.471 5.095 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CCC)C2=O)cc1Cl 409079609 LFRPSVXURYRMGG-FULCUCPXSA-N 479.816 6.673 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCC)c3cccc(OCC)c23)S/C1=N/c1ccc(Cl)cc1 409092644 XLVAVKRBYISBBY-VZNINJQSSA-N 495.044 7.305 30 40 JKEB CC(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409093254 YKEHRCNXNUHZTK-PFVXQFJUSA-N 462.659 7.296 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC 409198456 GGUYSGJLMVOGRX-WQRHYEAKSA-N 476.417 5.601 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OC(C)C 409303727 HUFUMONSVBTPAJ-UHFFFAOYSA-N 453.970 5.776 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC 409304589 KERKWIHYGHQZNJ-UHFFFAOYSA-N 493.519 5.111 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)C)c(OC)cc1C 409309050 AMBVJADOVZSBMV-OAHLLOKOSA-N 470.411 5.995 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409333809 CZOFGNJYUSRDHO-RJRKPRTPSA-N 491.421 6.455 30 40 JKEB CCCCCCCCOc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C)cc1 604404491 ORKWPFVDQYSAIM-HHHXNRCGSA-N 485.628 6.118 30 40 JKEB biogenic Cc1ccc(COc2ccc(Cl)cc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531384149 DETKBKXNBNBCMP-FDAWAROLSA-N 479.967 6.487 30 40 JKEB COc1ccc(-c2c(C#N)c3n(c2C(=O)c2ccccc2)CCc2cc(OC)c(OC)cc2-3)cc1OC 624404 CPWMMVNAIRFSIM-UHFFFAOYSA-N 494.547 5.515 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccc(C)cc5)nc4c32)cc1 2329154 VKPMRSIMFPUQJA-DEOSSOPVSA-N 496.567 5.188 30 40 JKEB O=C(Oc1c2c3c(noc3c3ccccc13)C(Oc1ccc(F)cc1)=CC2=O)c1ccc(F)cc1 2357232 HMYPWGRDNXQIOT-UHFFFAOYSA-N 469.399 6.095 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(C)c1 2450932 QWYCPZVMRJZGQW-UHFFFAOYSA-N 456.571 5.963 30 40 JKEB O=C(O)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 3218433 XRRDMTGWQVYJFZ-LQKURTRISA-N 478.464 6.156 30 40 JKEB C=CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2sc(C)c(C)c2c1=O 3222975 BPCNXYUIDZFMCJ-UHFFFAOYSA-N 473.708 5.847 30 40 JKEB COc1cccc(/N=C2\SCC(C)(C)N2C(=O)c2ccccc2OCc2ccccc2C)c1 3336656 GJPMSKKLNHHIQB-SGEDCAFJSA-N 460.599 6.238 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccccc3Cl)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 4109126 ABQVYWYBWIHIFP-KZKDCJJISA-N 467.978 6.658 30 40 JKEB 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 6232755 QGWDYPREORDRIT-WVOOAEJRSA-N 468.678 6.621 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1[N+](=O)[O-] 6280852 NQSJBKNSHBRWGO-UHFFFAOYSA-N 480.549 6.235 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccc4C)c3C)C(=O)N2C)cc1 8438916 XIRIBFFFHQDEJC-LXIZZWGISA-N 459.571 5.423 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccccc2)nc1C 8441103 NKVNTGIYHYBMGL-HXUWFJFHSA-N 458.495 5.183 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3nc4ccccc4[nH]3)n2)cc1OC 8442099 LPJNJRDGXXNWSY-UHFFFAOYSA-N 470.476 5.825 30 40 JKEB COc1ccc(Sc2nc(-c3ccc(C)cc3)cc(-c3ccc(Cl)cc3Cl)c2C#N)cc1 8733597 YSFSALAOLPFRSS-UHFFFAOYSA-N 477.416 8.062 30 40 JKEB Cc1cc2c(cc1C)N[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 8857085 FKMPCZJWTQXFEK-LJAQVGFWSA-N 452.598 7.104 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O 9263373 RKSPFODFZRWFAE-YBFXNURJSA-N 458.524 5.415 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302386 QYBSBLDUDUGLQB-UHFFFAOYSA-N 479.631 5.309 30 40 JKEB COc1cccc(COc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)c1 9423626 GGQLUMVTMPADPL-LGJNPRDNSA-N 455.510 5.699 30 40 JKEB CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 9780980 QLBRYIJFNJYPHL-HSZRJFAPSA-N 486.641 5.885 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)o1 12468865 PRPXDUPDXVIRSL-JAIQZWGSSA-N 465.328 5.817 30 40 JKEB C=CCSC1=N[C@@]2(C[C@@H](c3ccc(C)cc3)c3c(C)cc(OC(C)=O)cc3O2)CC(C)(C)N1 12716849 QAGHOIQQMFDPDB-WXVAWEFUSA-N 464.631 5.887 30 40 JKEB CCc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 13567184 CZGYGEOGGFFFML-ZBLYBZFDSA-N 467.569 5.546 30 40 JKEB C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2cccc3ccccc23)S1)c1cccc2ccccc12 16136733 GXXATSSCOWRTEB-ICSRMJQJSA-N 466.566 6.174 30 40 JKEB Cc1cccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)c1C 16349943 YCXILSTXNGGRDN-SSDVNMTOSA-N 453.970 6.395 30 40 JKEB CCCSc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc(C(F)(F)F)c1C#N 16733330 FEIQCVKDRARFQK-UHFFFAOYSA-N 462.924 7.374 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@H]2c1ccc(F)cc1 19894274 WDVAJOXHXBPPSR-NDEPHWFRSA-N 469.560 6.081 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccs1 19923316 OLYPQKFJCYKLQL-XMMPIXPASA-N 468.663 5.927 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccc(Cl)cc1 20503246 OKGUPTKMBBWJJZ-SANMLTNESA-N 461.949 5.230 30 40 JKEB COc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(I)c1O 20615366 SEDSTVGVEUSZLM-VULFUBBASA-N 487.381 6.224 30 40 JKEB COc1ccc(/N=C2\SCC(c3ccc(Cl)cc3)=Nc3c(C#N)c4ccccn4c32)cc1 28047803 UHFWWPVLAGWQBL-FVDSYPCUSA-N 456.958 6.419 30 40 JKEB COc1cc(/C=N\Nc2ccc(C)c(Cl)c2)ccc1OS(=O)(=O)c1cc(C)ccc1C 33779833 UWQSKPCBJZYDAD-QFEZKATASA-N 458.967 5.488 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1cc2cc(Cl)ccc2o1 34837483 PTIQPQCKCWJVFA-UHFFFAOYSA-N 460.784 6.586 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)c(C)c2)nnc1SC[C@@H](O)COc1ccc(OC)cc1 41690006 ZMFPXUZOWILVOG-FQEVSTJZSA-N 483.634 5.016 30 40 JKEB CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)C(C)C 44352620 BKBOLZATQOJKKM-CQJMVLFOSA-N 481.718 6.492 30 40 JKEB in-vitro CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccc(Cl)c(Cl)c1 100006080 FNBCYZQKUGAVDH-KOEQRZSOSA-N 464.765 5.961 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OCC 101015157 FCRSZSWBAMRKOA-GPNJXQOMSA-N 479.664 5.887 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102500132 HLYLCIJEIRCRTO-YDJIHCHBSA-N 468.387 5.240 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 102515635 VSSKEZFORUIGDJ-CZNAVJSXSA-N 494.632 5.026 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)n1CC 408560201 DLLJEPBNVKGDBV-UHFFFAOYSA-N 492.114 6.627 30 40 JKEB Cc1cc(/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)ccc1I 408739023 RMOJTVOIPQIBTO-FSJBWODESA-N 493.186 6.520 30 40 JKEB C#CCOc1c(/C=C2\SC(=Nc3cccc4ccccc34)NC2=O)cc(Br)cc1OC 408808069 CZOJWVMOSJXLDY-BKUYFWCQSA-N 493.382 5.515 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O 408810680 UKFCBMKCCJKVOZ-XQNSMLJCSA-N 488.927 5.150 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)c(C)c1 408815725 RVUUSZKHXPIZHO-JJFYIABZSA-N 453.970 6.395 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3cccc4ccccc34)c3ccccc13)C1=C(CCCC1=O)N2 408900083 WZEPLTDINSRDDG-UHFFFAOYSA-N 472.588 6.544 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)c2C)cc1 408906782 DRJPOXGKAXBLQP-HQAJQCFLSA-N 493.632 6.907 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c1OCc1ccccc1 408907544 BGWBUXDZBMKCCM-DXJNIWACSA-N 496.632 7.217 30 40 JKEB O=C(O)c1cccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2Br)c1 408908846 DLMSMNDRFARHBU-FMCGGJTJSA-N 470.279 5.081 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408934488 BCKARMRHRBYMQJ-SOVABRKISA-N 499.054 8.189 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1F 408942403 QPVJMWIHCLXVQR-MYKKPKGFSA-N 474.832 5.329 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 408962751 UKOHTHMMJBTYCD-RQZCQDPDSA-N 494.743 6.707 30 40 JKEB CN1C(=O)/C(=C\c2cn(CC#N)c3ccccc23)S/C1=N\c1ccc(Br)c(Cl)c1 409014132 PAVOCLUJAYTXNL-RKUAIDABSA-N 485.794 5.815 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)SC1=Nc1ccc(Br)cc1 409015857 CAPLZYNAVIXJGH-MJBUPYINSA-N 471.351 6.472 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 409066444 OSOBCGXUWDVJLT-UHFFFAOYSA-N 463.618 5.748 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409073619 QPQJGMCWKBGIGG-FSJBWODESA-N 481.313 5.429 30 40 JKEB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccccc2C#N)c(Cl)c1 409076911 CORKSRCTRABQGV-HMAPJEAMSA-N 466.006 5.523 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c(OC)c1 409081838 QRWNFYWJQOWARD-KIOJSIHTSA-N 476.642 6.919 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409212270 PHJUFSSZMZJPJD-VULFUBBASA-N 478.397 6.527 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 409212504 QFWKKCWVIRWHAG-VULFUBBASA-N 458.783 7.139 30 40 JKEB CC(C)(C)COc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409297688 LWXCXWPBNSBKTD-UHFFFAOYSA-N 485.971 6.770 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1C1CCCC1 409304454 QVAYABXJLXWVMO-UHFFFAOYSA-N 450.542 6.225 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)=O)ccc2ccccc12 409316048 KPVNBHDQUDLHMW-OAHLLOKOSA-N 492.373 5.633 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c(Cl)c1 409317950 SFWTWTCKLHVYAR-NSHDSACASA-N 453.167 5.862 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2cc(Br)ccc2o1 409364939 WRJFUEPZYUNYGG-UHFFFAOYSA-N 487.354 5.510 30 40 JKEB Cc1cccc(COc2ccc(-n3c(C)cc(C=NN4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3C)cc2)c1 409408147 PQTDKMJUMFVHPC-PTRUDAKASA-N 479.580 5.123 30 40 JKEB COc1ccc(/C=C2/Oc3c(ccc(O)c3[C@H](CC(=O)O)c3ccc4ncccc4c3)C2=O)c(OC)c1 1081803938 WYIDPPIGZAAGEX-RNRKLAHPSA-N 497.503 5.180 30 40 JKEB COc1ccc(Cn2c(NC(=O)c3ccco3)c(C#N)c(-c3ccccc3)c2-c2ccccc2)cc1 729461 BMMGBDLVZWHKDC-UHFFFAOYSA-N 473.532 6.596 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1OC 729664 CFZKWFHFGHRPIT-KWMCUTETSA-N 474.988 6.727 30 40 JKEB C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C(C)(C)C)CC4 1820768 UOWIHDIDSZCTEJ-INIZCTEOSA-N 464.660 5.914 30 40 JKEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 2636565 DZDWSEVGGKQEOQ-VWLOTQADSA-N 453.656 5.504 30 40 JKEB CCCCC[C@H](CC)n1c(NC(=O)c2ccc(Br)o2)c(C#N)c2nc3ccccc3nc21 3189581 VMSQODXEYVJGTH-HNNXBMFYSA-N 494.393 6.595 30 40 JKEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cc1 3285112 ROSOTNBHFCXGST-UHFFFAOYSA-N 479.945 5.139 30 40 JKEB Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)n1-c1ccccc1 3353592 ZPOWYGVGTCCMQS-UHFFFAOYSA-N 461.522 5.014 30 40 JKEB COc1ccc(/C(C)=N\OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 5910142 GHXOHBJAOPZUPY-APTWKGOFSA-N 489.535 6.154 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8741083 NGYRPAMFBRKLDS-FQEVSTJZSA-N 464.930 5.888 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)c2C#N)C1 8896461 XIPDZLLOKRQFIS-CQSZACIVSA-N 482.074 6.704 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9007949 YZYWMEPGFDERML-HXUWFJFHSA-N 462.552 5.458 30 40 JKEB COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 9018946 KNMYEPDERWVHHX-QPPCPWFDSA-N 498.966 5.282 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9073141 BEAQVFBPLAAMCD-OAQYLSRUSA-N 482.414 5.705 30 40 JKEB Oc1ccc2c(c1)Oc1ncn3nc(CO/N=C/c4ccccc4Cl)nc3c1[C@H]2c1ccccc1 9159296 ZETFTZFYVWXFNJ-OMHXNGIESA-N 483.915 5.320 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 9271519 PRACPJVOBGPCCH-OAQYLSRUSA-N 478.476 5.366 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 9293037 RERIZLTVWAMVMN-MWTRTKDXSA-N 490.581 5.428 30 40 JKEB CC[C@@H](c1nnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1Cc1ccccc1)N(C)C 9672623 ZEXUGPROHFBCOV-VAHWYXDJSA-N 489.689 5.312 30 40 JKEB C(=N/Nc1nc(-c2ccccc2)cs1)\c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12 12524308 AFGCORRKYQATCG-AJBULDERSA-N 470.601 7.867 30 40 JKEB COc1cc(/C=C/c2cc(-c3cccc(Cl)c3)n3c(nc4ccccc43)c2C#N)ccc1O 12549558 IPCDUGRCZNUWGI-PKNBQFBNSA-N 451.913 6.564 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 12633995 BRFGOEPTVSSIFH-OTWHNJEPSA-N 480.703 6.066 30 40 JKEB CCCC[C@H](CC)Cn1c(NC(=O)c2ccc(Cl)cc2Cl)c(C#N)c2nc3ccccc3nc21 12760699 XTROFSIFFYAALQ-INIZCTEOSA-N 494.426 7.232 30 40 JKEB Clc1cc(Cl)c(N/N=C2\C(SCc3ccccc3Cl)=Nc3ccccc32)c(Cl)c1 12959211 SPUJWDTUXLFKCR-DIBXZPPDSA-N 481.235 8.093 30 40 JKEB COc1ccc(/C(C)=N\Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC 13147189 SRVFSZDFOMUFHD-NVJOKUIPSA-N 450.848 5.669 30 40 JKEB C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@@H]1NC(=O)[C@@H](C)NC1=O 15149225 DIKMWTRJIZQJMY-DVECYGJZSA-N 461.650 5.195 30 40 JKEB biogenic Cc1ccc(OCc2nc3ccccc3c(=O)n2/N=C/c2cccc([N+](=O)[O-])c2)c(C(C)C)c1 16284688 RPEZUNGIVXLSGW-JFLMPSFJSA-N 456.502 5.198 30 40 JKEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N/c1ccc2c(c1)c1ccccc1n2CC 18077971 YOIRBSIMUCXZPT-BDHSRLDBSA-N 498.652 6.411 30 40 JKEB Cn1c(Sc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])nnc1-c1ccccc1 20427910 ASEBMNONGOADAU-UHFFFAOYSA-N 468.494 5.004 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccc(Cl)cc4Cl)c3C)C1=O)cn2C 28182504 KGAPRSARQCWBAO-MRUKODCESA-N 494.374 6.997 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@]12C[C@H]1CCC[C@H](C3=CCCCC3)[C@]1(O)O[C@@H]2c1ccccc1 33937846 XZZPIAIYKCQMDS-UUANUVQQSA-N 468.637 7.186 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccc(F)cc3)c2c1 35164292 CDKXZBIZIUVKMA-HHHXNRCGSA-N 484.527 5.066 30 40 JKEB COc1ccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1 59484192 DOIUPCVGVWGXTH-UHFFFAOYSA-N 499.607 5.888 30 40 JKEB C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1 96113988 CBOJHCKPDKKUQJ-BVAGGSTKSA-N 453.494 5.280 30 40 JKEB biogenic CCOc1cccc(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccc(Cl)c(Cl)c2)c1O 100248102 KPGBJOOWXSODRQ-KVSWJAHQSA-N 470.274 7.659 30 40 JKEB COc1ccc(O)c(/C=N/c2ccc3nc(S[C@@H](C)C(=O)Nc4nccs4)sc3c2)c1 100325123 UURRGJPKRNKWBA-LITAXMHPSA-N 470.601 5.337 30 40 JKEB C=CCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366503 VRLSPELHKZIVOR-HWZYKGJISA-N 452.635 6.015 30 40 JKEB CCCC(=O)Nc1ccc(/N=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)cc1 100384313 OVSQMMXUCSBCIZ-RWPZCVJISA-N 499.380 6.665 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 102701686 ODBMHAHXNRMVFV-SBXHHDGASA-N 484.577 5.802 30 40 JKEB C[C@H]1CCc2cc(F)cc3c2[C@H]1C(=O)C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)=C3O 102709709 PEKRLYBKGACEOS-QIPPXTIRSA-N 491.534 5.643 30 40 JKEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1Cc1cccnc1 102889550 QLSPOTIPGMHNNZ-CZNAVJSXSA-N 486.568 5.137 30 40 JKEB O=C(O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C\c1ccccc1O 104117479 BUXWGKGRZZJOEZ-DREHFNEISA-N 467.590 5.990 30 40 JKEB COc1ccc([C@@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4ccc(C)cc4C)N32)cc1 104715634 XTKZAOOXMAIIIM-RHJFACJQSA-N 478.474 5.591 30 40 JKEB CCc1ccc(NC2=NC(=O)/C(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)S2)cc1 208527045 LEYNKMOEXRRXQV-UUYOSTAYSA-N 460.628 6.289 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 257799623 ZTKZZRIVAYGFSF-DOOBXQIOSA-N 468.678 6.931 30 40 JKEB endogenous,in-man CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(C)c4c(n3)CCCC4)c2C#N)C1 408582018 LCHKOPIWCHBYAX-INIZCTEOSA-N 468.692 5.869 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3-c3ccccc3)S2)cc1 408776752 YPMSSRRFLMYGMJ-XHPQRKPJSA-N 479.605 6.743 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(C)ccc4OC)NC3=O)c2C)cc1 408877027 SHZVDKPWGZPCET-IWIPYMOSSA-N 489.597 5.479 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OCC 408903221 VXHAXDVYKJOFKE-QGOAFFKASA-N 474.401 5.266 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)cc(Br)c1O 408910728 XWINDRSNWSSHPG-HPJGCCTDSA-N 461.381 5.486 30 40 JKEB Clc1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)cc1 408930826 COQINYRPCZJNRQ-JVWAILMASA-N 485.809 6.269 30 40 JKEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(Br)c(Cl)c1 408932070 SSFCWHJXAQGBKR-CVKSISIWSA-N 472.814 6.097 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1OCC 408945581 WTEIJNBJXHCDEH-PTQFAUSOSA-N 487.043 8.023 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)S2)cc1 408951193 IBXKUSGKLAXXIU-HZHRSRAPSA-N 464.974 6.209 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 408992362 APYWTEXMJGYHJI-MKGDMUAPSA-N 469.540 5.277 30 40 JKEB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409013131 MOXTVWVWCWAJCL-HXJASHHUSA-N 471.376 5.735 30 40 JKEB CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N\c1ccc(Br)c(Cl)c1 409018748 YYZZDPOBCSWAAM-HPGAWOKTSA-N 481.799 5.744 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=N\c3sc4c(c3C(=O)OCC)CCCC4)o2)ccc1Cl 409199447 CTPIHIBKJLCTJA-VYYCAZPPSA-N 485.989 6.644 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C 409209029 FADMVZVUKQPDHU-FSJBWODESA-N 470.279 6.425 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccccc1 409281068 MWTHZUQKLBCQFW-UHFFFAOYSA-N 496.792 5.836 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1C(C)C 409300852 YMAXSNPRRYMQFW-UHFFFAOYSA-N 458.949 6.345 30 40 JKEB COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc12 409301142 ZWQULLGORSULNS-UHFFFAOYSA-N 450.336 5.326 30 40 JKEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 409305164 MZECIGHRIOJVLB-UHFFFAOYSA-N 498.421 5.475 30 40 JKEB O=C(O)c1cccc(-c2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)c1 409308779 YKXNPYIBUOWUCR-UHFFFAOYSA-N 475.460 5.650 30 40 JKEB CC(C)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409315729 WBGNDEXDVNYMBQ-UHFFFAOYSA-N 468.395 5.876 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(C)(C)C)c2ccccc12 409323184 OQGJLWBKBJZXBW-KRWDZBQOSA-N 493.449 6.556 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=Nc4ccccc4)N(C)C3=O)c2)cc1C 409388383 UXFWCFZIYVFIJE-NWEZUEQQSA-N 471.582 5.555 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)o1 702695 FTCDQEDDLVTOOH-QPPBQGQZSA-N 459.498 5.138 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccccc1Cl 2225122 IOQPFDWQCNYVMP-UHFFFAOYSA-N 463.390 5.486 30 40 JKEB N#Cc1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)cc1 3244108 BCTHVAVBUJHYJA-UHFFFAOYSA-N 453.470 5.412 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)sc2c1CCCCC2 3294889 TZPPBBVRKHRMHG-UHFFFAOYSA-N 457.766 5.644 30 40 JKEB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1C 3352166 WNSYTBMUISQQSY-GOSISDBHSA-N 462.571 5.375 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2scc(C3CC3)c2c1=O 3447251 RVWWWXNTXCTVAG-UHFFFAOYSA-N 481.430 5.262 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 4019669 SQMILJSRUFASAH-VWLOTQADSA-N 483.568 5.595 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC[C@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 5223691 SHBFRAVLHSPWTB-PIIWDFAUSA-N 484.596 5.505 30 40 JKEB biogenic CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 6196539 LKEAAAZPVPTALR-AREMUKBSSA-N 490.600 5.345 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3C)n2)cc1 6246181 FIWOUYAAXKMKFX-FQEVSTJZSA-N 498.051 7.677 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N(c1ccccc1)c1ccccc1 8441030 FBFJYPAVLCKNTB-UHFFFAOYSA-N 497.623 7.744 30 40 JKEB C=CCc1cccc(/C=N/Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)c1O 9030270 LIFXDQMCFMOCMM-JVWAILMASA-N 454.555 5.943 30 40 JKEB C=CCn1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c2ccccc21 9261500 ABKPXTOOPWTCOB-ACQOKJFWSA-N 493.588 6.330 30 40 JKEB CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3cc(Cl)c(O)c(Cl)c3)N(CC)C2=O)c1 9846396 YNVLEXBOUAMZIA-PVCXERSVSA-N 482.389 5.078 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994173 JXQIGXFSYYBCRI-SANMLTNESA-N 484.596 5.865 30 40 JKEB C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(Cc1ccccc1)C3 13756235 MMCPCDAIEUKEBU-UHFFFAOYSA-N 459.640 5.592 30 40 JKEB Cc1ccc2c(c1)s/c(=N/N=C/c1cccc(I)c1)n2Cc1ccccc1 13939861 CGGLMJVIINFKAM-ZUOQFLAMSA-N 483.378 5.599 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Br)cc1 14081406 NATMBCCMHKCSEM-UHFFFAOYSA-N 486.420 5.234 30 40 JKEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 15163190 XNIUFLDFVMJTHV-FQEVSTJZSA-N 470.491 5.296 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@H](C(C)(C)C)C3)c1 15945852 ZQWSWKBVIBVETM-FBZXEHFWSA-N 476.642 6.919 30 40 JKEB Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2[N+](=O)[O-])cc1 15979096 UJCHFWFBRWDZDZ-MKMNVTDBSA-N 482.583 5.201 30 40 JKEB C/C(=N\[N+](C)(C)C)[C@H](c1ccccc1)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 16952891 FYJGGEBTIOIPKI-FTHCIULMSA-N 457.641 7.415 30 40 JKEB CSc1cccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)c1 20132759 FFQNUOBPWKJJAY-HZHRSRAPSA-N 450.585 5.203 30 40 JKEB COc1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1[N+](=O)[O-] 22079286 DGYJOESXVIEGTN-UHFFFAOYSA-N 470.297 5.154 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl 97990137 RRDKVWNFWAKVGY-QHCPKHFHSA-N 499.995 7.393 30 40 JKEB COc1cc(/N=C/c2cc(Br)cc(Cl)c2O)ccc1NC(=O)c1cc2ccccc2o1 98087274 MCBYSCXOAXSJNR-RPPGKUMJSA-N 499.748 6.566 30 40 JKEB CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl 100499143 UXHQWNYMHLSEQH-GOSISDBHSA-N 496.888 5.323 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)cc1C 100499318 UNSHDTAGZBIAJD-QDJRPKQISA-N 451.617 5.862 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccccc1-c1ccccc1 100499325 CUOARNMXVFDXNS-GZCDXWOBSA-N 469.635 6.904 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)cc1 102607366 SDCUVGIEBJTPLS-MRJHHRETSA-N 471.406 5.479 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102771004 ZQYWRMVSXFPHDS-OTQMSCLFSA-N 496.588 5.863 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102933076 MQWGOHHSOUUFPB-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc(Br)cc1 107841378 ZDEMHQVNBNHBMT-QFEZKATASA-N 469.335 5.026 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc2ncccc12 215674735 DICVMBVJPKLEQJ-UHFFFAOYSA-N 470.501 5.980 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/C3=C[C@H](OC)[C@@H](OCc4ccccc4Cl)C=C3)S2)cc1 256055844 WGNOODYMSXCBRC-RSODUMFSSA-N 481.017 5.733 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(Cl)ccc3C)c2-c2ccccc2)cc1 408740895 DUOOOZPMDISALN-PPOKSSTKSA-N 491.034 8.922 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OC 408785123 XWZZLFJRJOXOCR-QUYTYNJFSA-N 459.409 5.348 30 40 JKEB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccc(/C=N/c2ccc(Cl)cc2)o1 408821277 FNUIVMQRULPJTC-LQKURTRISA-N 499.419 6.728 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc([N+](=O)[O-])c1O 408878493 BKBSZNJBIYWEBG-GIYKLVIMSA-N 467.547 5.492 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408909814 FCSGODVZJKYGIG-BDOZFWBASA-N 496.629 5.740 30 40 JKEB Cc1cccc(COc2ccc(Br)cc2/C=N/c2ccc(N3CCOCC3)cc2)c1 408932460 XFTXRYZGSFRUQP-WPWMEQJKSA-N 465.391 5.924 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1cccc(Cl)c1 408941823 PVQMTSICYSSABX-LZYBPNLTSA-N 450.716 5.396 30 40 JKEB Fc1cccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@H]54)cc3)cc2)c1 408946481 YUAOXHHKXILIEG-DGTAYUIYSA-N 474.579 7.982 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4ccccc4C#N)ccc4ccccc34)S2)cc1 408960814 JCYGQHSKTYVDHO-JVWAILMASA-N 475.573 6.491 30 40 JKEB CCOC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)cc(C)c2)CCCCCC3)cc1 409018209 SYIVEKGJHPTURG-UXHLAJHPSA-N 488.653 7.204 30 40 JKEB CCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Br 409213384 UDGISRAFSHURAJ-ZVHZXABRSA-N 475.180 7.153 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1O[C@H](C)CC 409214319 WUGYTVVPZZLNFL-BIXPMSEDSA-N 483.472 6.114 30 40 JKEB COc1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c1 409228989 IDNBIQHICCHIIJ-UUYOSTAYSA-N 451.979 5.956 30 40 JKEB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409245599 WIPFUUNEFOZXGI-YDZHTSKRSA-N 487.943 5.282 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc([N+](=O)[O-])c1O 409359111 MRXUFISAIATESP-WKULSOCRSA-N 467.481 6.475 30 40 JKEB Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3O)oc2c1 3025402 CCXXKNWALSLVNK-YSURURNPSA-N 457.711 6.381 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1I 3168574 VTESXLGXSORWAA-DEOSSOPVSA-N 479.361 6.754 30 40 JKEB N#Cc1c(Cl)nc(Cl)c(Cl)c1SC(=S)N(Cc1ccccc1)Cc1ccccc1 3771011 PLTNJHQEQIAPPT-UHFFFAOYSA-N 478.857 6.993 30 40 JKEB CC(C)Oc1ccc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 8407600 ZAINKZDLZHRJMC-YWQSIKCOSA-N 493.426 7.045 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 8733546 YKCSMYQSYOJDTJ-OAQYLSRUSA-N 467.949 5.019 30 40 JKEB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1Cl 8901356 GFRXFNMLLZQUTG-CYBMUJFWSA-N 499.891 7.365 30 40 JKEB Cc1ccc(/C(=N\Cc2ccccc2)NC(=S)NN(c2ccccc2)c2ccccc2)cc1 8934280 QSSDDUYDZOQBQX-UHFFFAOYSA-N 450.611 6.159 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccc(OC)cc4)ccc3C2=O)c2cc(OC)ccc21 8992985 YRUQNBZGXSDCKU-UVHMKAGCSA-N 455.510 5.874 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccccc3F)sc2c1 9271416 XEGCEMKAJBUOKP-OAQYLSRUSA-N 462.502 5.737 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)cc1 9310328 VVLOYJYWFVYSAA-WPWMEQJKSA-N 483.532 5.010 30 40 JKEB C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCC(Cc2ccccc2)CC1 9483250 QCPHOEPXQHPWBE-NRFANRHFSA-N 471.645 5.432 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9508054 ZKNUQLIDGGVELS-RUZDIDTESA-N 468.509 5.708 30 40 JKEB Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C[C@H]2CCCO2)cc1 9664395 MTVKNLVTLMCTHN-FRTKLUBASA-N 472.010 5.096 30 40 JKEB CCCCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(O)c32)cc1OC 12042801 TYKXIBWPSAVNAZ-HXUWFJFHSA-N 483.634 6.013 30 40 JKEB C=CCc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OCC 12285246 PIJPKLLVVDAEEF-CJLVFECKSA-N 455.601 5.103 30 40 JKEB C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)Nc1ccc(C#N)c(Cl)c1 12745740 GFJAOKFHZSVLIS-NSHDSACASA-N 487.031 5.368 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1 16450135 LFGSICLEUDWNOR-FSJBWODESA-N 460.715 5.753 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(O)cc2)cc1 19881015 FYZRAKPJTBWNPF-CCLHPLFOSA-N 473.569 5.248 30 40 JKEB C=C(C)CSc1nnc(SCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)s1 24754038 CGRLNBLENJPXMO-UHFFFAOYSA-N 452.026 5.528 30 40 JKEB COc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3ccccc3S2(=O)=O)cc1OC 32984480 QODJQNVMATVEKA-UHFFFAOYSA-N 467.568 5.075 30 40 JKEB CCCCCC(/C=N\NC(=S)N/N=C/C(=C\c1ccccc1)CCCCC)=C/c1ccccc1 33766444 LGNIKDPAZKTRIY-SFNVPEQDSA-N 474.718 7.750 30 40 JKEB CC1(C)[C@H]2CC=C(/C=N\Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])[C@@H]1C2 33770012 XKAUGVZGOJEIFA-SWZQZJFOSA-N 474.970 5.439 30 40 JKEB Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 33864471 GBNDQKQRNGYRCW-XKZIYDEJSA-N 459.596 6.147 30 40 JKEB CCCCCCOc1ccc(/C=N/c2c(-c3ccccc3)c(-c3ccccc3)nn2-c2ccccc2)cc1 59483016 DVNXSWSLUYDSHE-MDAYZVFASA-N 499.658 8.916 30 40 JKEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCOc3cccc(C)c3)n2)cc1 94992845 BCGYYYSVANYJQR-UHFFFAOYSA-N 470.516 6.683 30 40 JKEB CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 100061010 LNJAXPFFMNHUMP-BAVAKQCBSA-N 486.571 5.664 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1O 101491943 IZMJMSISBQSBDC-UWSVQNCHSA-N 462.615 6.616 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 102689863 TYOVMIHDFASCEZ-NPJIAGGLSA-N 468.509 5.551 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1)Nc1cccc(Cl)c1 104299870 POBHCSOUSLJWRT-LGJNPRDNSA-N 483.380 6.525 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(NC(C)=O)cc1 104387703 TXEMUBJIUOFIGE-BGABXYSRSA-N 488.786 7.705 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(C(C)(C)C)cc1 170414965 RSOZMVXWJBTETP-HSZRJFAPSA-N 480.561 5.286 30 40 JKEB COc1ccc(/C=C\C(=O)C2(C(=O)/C=C/c3ccc(OC)c(OC)c3)CCCCC2)cc1OC 218214371 NQDROBVIYYEMDQ-YCRUPXPOSA-N 464.558 5.536 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C=C4C)cc2)cc1 223516871 UWKVMVNTDAZGHL-ZCTHSVRISA-N 454.614 7.957 30 40 JKEB C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408571616 PGGPWFWEXQDLTG-HXUWFJFHSA-N 474.970 5.221 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cn(Cc3ccc(I)cc3)c3ccccc23)cc1 408692505 NZJAKVPCQDNNFW-NTCAYCPXSA-N 477.345 6.499 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)S2)c(C)c1 408723737 GYUJZIOFCPNTKM-WPWMEQJKSA-N 464.590 6.927 30 40 JKEB C=CCO[C@H]1C=CC=C[C@H]1C(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O 408737412 PJFBADYPCQVAGN-RPBOFIJWSA-N 494.595 5.531 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1-c1ccc(N(C)C)cc1 408742621 WXBQJYLUHMAOOO-XKZIYDEJSA-N 450.995 5.705 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408930415 WTJAHNGNAWUYQH-GNDHVBMESA-N 460.430 6.608 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 408931752 PTEMSOKGJYLPFM-WDAJKHRISA-N 494.613 5.403 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(C)C2=O)c1C 408960394 LJPIGEODKYOBAV-QAAICXCNSA-N 473.598 5.897 30 40 JKEB Cc1cccc2c(/C=C3/C(=O)N(c4ccccc4)N=C3C(F)(F)C(F)(F)C(F)(F)F)c(C)n(C)c12 409034542 OEAAJBKVSBMHCM-LDADJPATSA-N 497.414 6.414 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C1=O 409063423 BOBHMVVMFOCUCV-XDHOZWIPSA-N 491.350 5.401 30 40 JKEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)n2)cc1 409070451 XTRIBNZBRABPOT-RPPGKUMJSA-N 499.379 7.050 30 40 JKEB C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccccc1 409122044 WWHHTUQHTXGRKD-UHFFFAOYSA-N 451.588 5.810 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccccc1 409161234 ZPXPHQRFXDTTCA-MFKUBSTISA-N 470.550 5.772 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409203231 WSCKHXRLPNZWEM-AFUMVMLFSA-N 469.335 6.394 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N\c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2)c1 409213257 SDBZSJYPZGLKFN-KWMKVIAQSA-N 485.653 6.847 30 40 JKEB CC[C@H](C)Oc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409286770 ZUZLHJTXLPRCST-HNNXBMFYSA-N 456.384 5.516 30 40 JKEB N#CCOc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409295163 DBISVFZLFBHQJT-UHFFFAOYSA-N 454.873 5.248 30 40 JKEB COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OC(C)C 409305015 LLMJUTABHQWRIV-UHFFFAOYSA-N 487.943 6.141 30 40 JKEB CSc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409307363 UPCKDSYLFHVAHX-UHFFFAOYSA-N 490.382 6.176 30 40 JKEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 409308331 XCMUDWMLPXNMCQ-UHFFFAOYSA-N 484.394 5.084 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)C)c2ccccc12 409319511 HKXVOXXZEGDOQC-MRXNPFEDSA-N 479.422 6.399 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409358371 FFEGVHHKQSVDQT-UHFFFAOYSA-N 472.611 5.084 30 40 JKEB Ic1ccc(Cn2cc(/C=N/Nc3nc4ccccc4[nH]3)c3ccccc32)cc1 409368386 SUSRLMQYTFUBGQ-DHRITJCHSA-N 491.336 5.617 30 40 JKEB Cc1cccc(COc2cc(N(C)C)ccc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531383800 BPJNIMULENNPLT-UZWMFBFFSA-N 488.591 5.899 30 40 JKEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OC(C)(C)C 1531383984 TWUZQTGZBKUNOD-AJBULDERSA-N 481.596 6.250 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(F)c2)cc1 797789 KCYOSJBFRUKBRF-XMMPIXPASA-N 455.485 5.146 30 40 JKEB CCOC(=O)c1c(NC2=CC(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)sc2c1CCCC2 1079984 HOTIJCFGISSPOB-REWPJTCUSA-N 497.613 5.044 30 40 JKEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C(C)C)cc2)cc1 1098457 QJJLUFQJFSCFOJ-UHFFFAOYSA-N 461.587 5.019 30 40 JKEB CCCN(C(=O)c1ccccc1)[C@H](C#N)c1ccc([C@H](C#N)N(CCC)C(=O)c2ccccc2)cc1 1647939 OFOKBZWIWDQVOD-HNRBIFIRSA-N 478.596 5.921 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 1862672 QMTRFLIXQJTXKF-RWEWTDSWSA-N 471.413 5.740 30 40 JKEB C=C(C)COc1cccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)c1 2061378 UGFFWVYOKDOOCA-NVMNQCDNSA-N 479.701 5.244 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)sc2c1CCCC2 2062621 ZMFBMILNIMSNTI-JFLMPSFJSA-N 498.442 6.613 30 40 JKEB O=C(NC(=O)c1c(F)cccc1F)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 2272130 RGFMYANUJIROIS-UHFFFAOYSA-N 476.320 5.809 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)c1 3278958 RXJFPHPLQNQBFA-ZHACJKMWSA-N 490.991 5.013 30 40 JKEB C[C@](C#N)(NC(=O)CSc1cc(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1)C1CC1 3446761 ZDXBKQSCGDRXKL-XMMPIXPASA-N 498.530 5.406 30 40 JKEB N#Cc1c(NC(=O)CCSCCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2 8432218 AWKMAOUVPXEBOA-UHFFFAOYSA-N 498.699 5.401 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1 8818137 FXEMQJPDVWFOOJ-OAQYLSRUSA-N 494.956 6.033 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 9123757 TYWFQNFIDBBXTP-IBGZPJMESA-N 496.541 5.297 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1OCC 9310585 NDWQHAIWPUGGJU-CPNJWEJPSA-N 488.428 5.261 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccccc3)ccc2O1 9373737 JZQVCGZPFZSDQL-LFVRLGFBSA-N 486.524 5.542 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccnc2)cc1OC 9423178 JEZRWFOMBLHUHV-RBTNQOKQSA-N 492.579 5.551 30 40 JKEB O=C1C(Cl)=C(Cl)C(=N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)C(Cl)=C1Cl 11917750 FNPKRVAXNIXRCJ-NCELDCMTSA-N 488.179 5.224 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Cl)cc2Cl)c(C)c1 12621725 HJINFKKBQVCLGH-WYMPLXKRSA-N 493.372 5.765 30 40 JKEB O=C(CSc1nc(-c2ccccc2)cn1/N=C/c1ccc(Br)cc1)c1ccccc1 12624725 DFFVVNYFTLDSDD-CVKSISIWSA-N 476.399 6.170 30 40 JKEB O=C1CCCC2=C1C(c1ccc(OCc3ccc(Cl)cc3)c(Cl)c1)C1=C(CCCC1=O)O2 16401824 MCJRQLGCWOYBEG-UHFFFAOYSA-N 469.364 6.700 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1)c1ccccc1 16476832 GKZXQEKVLYLJCA-STBIYBPSSA-N 485.927 6.548 30 40 JKEB C[C@@H](C/N=C(/CC(=O)c1ccccc1)c1ccccc1)/N=C(/CC(=O)c1ccccc1)c1ccccc1 17120114 FUVNZQLHWUMHES-PDAZTNRLSA-N 486.615 6.900 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 25182043 HGPICESCJSBOPN-VWLOTQADSA-N 466.597 5.696 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 27061650 MQPVNLQUFINXSL-QFIPXVFZSA-N 467.974 6.316 30 40 JKEB N#Cc1c(CCCNC(=O)[C@H](Sc2ccccc2)c2ccccc2)nn(-c2ccc(F)cc2)c1N 31796410 ZJRQXXOXGPKHGQ-RUZDIDTESA-N 485.588 5.048 30 40 JKEB COc1ccc2ccccc2c1/C=C/C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 32930022 VSGFEAJOPPFXSL-FYWRMAATSA-N 465.936 6.906 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(Cl)cc2Cl)cc1 44858651 IACJCABRBVRQGM-QHCPKHFHSA-N 495.410 6.409 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 59959560 XEQYFPTVDZCLAG-CZECRJHMSA-N 480.524 5.221 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCCSc3ccc(C)cc3)c(OC)c2)SC1=S 83311786 WAMHVZUMHPFFIR-RCCKNPSSSA-N 457.642 5.562 30 40 JKEB O=C(O)c1ccc(/N=N\C(=N/Nc2nc3ccccc3n2Cc2ccccc2)c2ccccc2)cc1 85874234 ZTUHDPVTXNHNFN-FOQCXOFVSA-N 474.524 6.340 30 40 JKEB CCN1/C(=C2/S/C(=N\[C@@H](C)c3ccccc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100200830 CUSQGVUWCQOFMR-WXXICXGOSA-N 471.651 6.993 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C(=O)OC)ccc1OC(=O)c1sc2ccccc2c1Cl 100224430 QBOWYWZMRPMLNY-RWPZCVJISA-N 493.968 6.710 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1 101016095 NOJDEBZNDMSVGA-FXBPSFAMSA-N 469.632 5.367 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Br)cc2)sc1C 101069957 GLXONAZVUFOAPZ-SELCWUDQSA-N 469.360 5.149 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@H]3c3ccc(C)o3)sc2c1 102806369 MDFZXFHRCVDYRY-HOGKFDNTSA-N 490.537 5.150 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 102927825 JSMRTIIVKGUKOA-NPJIAGGLSA-N 478.633 5.065 30 40 JKEB CCCCCCCCCCCC(=O)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1 104192858 HWGFAMXKZWVHDS-UHFFFAOYSA-N 495.660 6.450 30 40 JKEB CCCCCCCC[Sn](CCCCCCCC)(OC(C)=O)OC(C)=O 195996037 CQQXCSFSYHAZOO-UHFFFAOYSA-L 463.247 6.276 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc21 223485698 BLAIMZGVZBQJGW-FJXAFNGESA-N 493.676 7.906 30 40 JKEB COc1ccccc1Oc1ccc(/N=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)cc1 223611598 WVGZYWXMDPBHHM-VGSHQSRASA-N 456.630 8.047 30 40 JKEB C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 253617947 AHMMSNQYOPMLSX-PWKSFPCTSA-N 452.679 7.513 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 408539910 ZXICNUQVYUGWCK-QNGOZBTKSA-N 495.532 5.009 30 40 JKEB CCOc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)ccc1OCc1ccccc1C#N 408743828 VORJCXDPSBLREH-LPYMAVHISA-N 457.913 6.171 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc1 408756596 WQPZJDRGJNSPLW-NDENLUEZSA-N 452.919 5.752 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)cc1[N+](=O)[O-] 408854425 FOCSKMSWRWDJRP-NTFVMDSBSA-N 485.565 7.106 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1OCC 408906997 FWGMNIJXUXTXOL-NYDMIJARSA-N 472.610 6.849 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1C 408912355 NFRGISFMXZQRNY-GHZVKXTHSA-N 457.382 7.050 30 40 JKEB Cc1ccccc1/C=N/c1ncnc2oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c12 408973925 CRHZOOQCCCVJKV-FMFFXOCNSA-N 465.556 8.283 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)cc2)c1 408992628 ULQGWVPECCRBMT-OYKKKHCWSA-N 460.555 5.483 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(Sc2nc3ccccc3s2)o1 408993174 VAQJDHCVNRBNIS-BOPFTXTBSA-N 470.000 6.586 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)c2C#N)C1 409082540 STGYCSGAAHRNLV-RPCHLKFKSA-N 462.369 5.898 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(Br)c2)S/C1=N/c1ccc(OC)cc1 409223862 GCBQRIMUKJWXLJ-ATAQLJSPSA-N 475.408 5.869 30 40 JKEB Cc1cc(-n2cccc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1Cl 409287313 TXDPDLHIYDZDJW-UHFFFAOYSA-N 478.939 6.444 30 40 JKEB N#Cc1ccc(-c2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)cc1 409287814 ZPCMUCZHGOLTKT-UHFFFAOYSA-N 456.461 5.824 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 409294440 OQSUTIWIQILNRL-UHFFFAOYSA-N 484.438 5.904 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(C(C)C)c2ccccc12 1531244815 DXKKWFWJJUEJBX-NLOAGFHQSA-N 465.395 6.090 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc(OCc2cccc3ccccc23)c1 1531383322 FJJCSSRXKNXMGV-QNKGDIEWSA-N 481.555 6.678 30 40 JKEB CC(C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531384146 VUBLNPBJDKFEMZ-MZJWZYIUSA-N 452.341 6.040 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 867312 DAOOKTDKSRSHHO-GYCJOSAFSA-N 482.458 5.751 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 870821 AYIJMOWSQQQCBQ-DEOSSOPVSA-N 467.949 5.069 30 40 JKEB O=C(c1ccc(F)cc1)c1cccc(/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)c1 3116449 IWLKXJYRVYOIDX-FMFFXOCNSA-N 473.503 7.180 30 40 JKEB Cc1cc(I)c(O)c(/C=N/c2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)c1 3193568 IZABYUKJZMIQHD-BHGWPJFGSA-N 484.293 5.878 30 40 JKEB N#Cc1ccc(/C=N/n2c(-c3ccc(Br)s3)cs/c2=N\C2CCCCC2)cc1 3290438 XZXDSVFOMHNLBX-FZYNJZOTSA-N 471.449 6.028 30 40 JKEB CC1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Cl)cc2)NC(=O)N1c1ccc(Cl)cc1 3418864 SVKDHBVKNVAMIH-QHCPKHFHSA-N 451.353 6.730 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)NC1CCCCC1 3664771 YPZCCWXBIVAVDK-JFLMPSFJSA-N 475.639 6.447 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc(OC)c1OC 4211009 WKPIJHNOWAJDJJ-SOKVYYICSA-N 474.532 5.831 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccc(C)cc3)c2C#N)cc1 6245859 RDQNMIZQPVLUEJ-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB COc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCc1ccccc1 8811360 HFFQPWMNDWOHOP-DHRITJCHSA-N 459.771 5.814 30 40 JKEB Cc1ccn2c(/C(CSc3ccc(Cl)cc3)=N/OCc3ccc(Cl)cc3)c(C)nc2c1 8857249 IUGWTMNJICRQFJ-XAYXJRQQSA-N 470.425 6.971 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8973604 ZFGQOIMSYQACQY-QHCPKHFHSA-N 470.550 5.786 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 8973928 PWOAJHBQRWCYDB-SANMLTNESA-N 496.632 7.128 30 40 JKEB Clc1cccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)c1 9195011 NLMHYKRNHWSSCO-KBKYJPHKSA-N 454.184 7.003 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 9239894 NJLPCPVDWACODT-HXUWFJFHSA-N 494.500 5.137 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@H]2CC(C)(C)CC(=O)[C@H]21 9355108 RGUCLKHGCDFNOL-PUUVEUEGSA-N 457.614 6.316 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 9413239 GLRYWDXZHCCISK-RUZDIDTESA-N 484.483 5.484 30 40 JKEB C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(C)c2cc1Cl 9435376 AFNNYZOQALUPIP-UHFFFAOYSA-N 482.939 5.232 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(OC(C)C)cc2)no1 9507124 CMEQQSUMIQJFNF-HSZRJFAPSA-N 458.470 5.299 30 40 JKEB C=CCN(C(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1nc(-c2ccccc2)cs1 9589409 VXXVCKNTZQYSAF-UHFFFAOYSA-N 493.683 5.700 30 40 JKEB O=C(O)c1cccc(-n2cccc2/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1 9720799 PHJZUCMCXCKLDH-JXKYSLRESA-N 469.522 5.573 30 40 JKEB N#CC1(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)CCCCC1 9885450 KYGDAUFOKGFDAG-UHFFFAOYSA-N 487.673 5.962 30 40 JKEB Cc1cc(C2=[N+]([O-])[C@]3(CCCC/C3=N\Nc3cccc(C(F)(F)F)c3)N(O)C2(C)C)ccc1F 13098341 HHILEERVVONKOL-PDSZHRMOSA-N 478.490 5.674 30 40 JKEB C[C@H]1CCCC[C@H]1n1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nnc1-c1cccnc1 13146322 SAHFJVFJHAJFQY-QFBILLFUSA-N 472.574 5.440 30 40 JKEB COc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CCCC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1 13175496 ISZCDMOJYBIGBG-VPUSJEBWSA-N 477.516 5.321 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2cccc(Cl)c2)c1 13286127 ARLZPMHRGDLJQC-RMEKRLHFSA-N 498.460 7.481 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(O)c3)sc2c1 13571635 URKMVRUXXHWNGU-QFIPXVFZSA-N 474.513 5.486 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1 15011728 BRRFMXGFQKLADO-DEDYPNTBSA-N 479.355 5.560 30 40 JKEB Cc1ccc(NC(=S)/N=C(\NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 18098011 MIADHSMSAXEILO-UHFFFAOYSA-N 492.052 5.534 30 40 JKEB COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2cccc3ccccc23)cc1OC 20196333 WOTOEAAOSXEYFE-OCSSWDANSA-N 460.961 6.213 30 40 JKEB C=CCc1ccccc1OCCn1cccc1/C=C1/C(=N)N2N=C(C3CCCCC3)SC2=NC1=O 30855791 WGFCSZNBENETPL-JIRDZSKUSA-N 487.629 5.495 30 40 JKEB N#Cc1c(NC(=O)Cn2c(COc3ccc(Cl)cc3)nc3ccccc32)sc2c1CCC2 32957686 HQOXNWWCBFVBIQ-UHFFFAOYSA-N 462.962 5.329 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc3ccccc3c2)C1=O 34695213 REIGHZYFBQTCDF-HMAPJEAMSA-N 480.383 6.404 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1 59302797 REWOYPVSGRVMGZ-FSJBWODESA-N 464.768 6.774 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3cccc(Br)c3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 59463782 GDNWHQDXGXHXKI-VULFUBBASA-N 492.398 7.515 30 40 JKEB CCCCCCCCCCCCCCCc1ccc(/C=N/S(=O)(=O)c2ccc(N)cc2)c(O)c1 95101137 NKBVBBJWPLRAFX-JJKYIXSRSA-N 486.722 7.416 30 40 JKEB CCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccc(S(=O)(=O)O)cc2)c1 95851082 CVTUYCKOUTUMMH-UHFFFAOYSA-N 498.663 6.436 30 40 JKEB CCCCCCCC1CCC(C(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(C(=O)OCC)cc2)CC1 97995700 KCGNXQRHQZPDEL-QGPIEZSZSA-N 486.697 6.500 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)S/C1=N/c1cccc(C(=O)O)c1 100260851 QAYDLYAQPKIORV-NWNLVDRJSA-N 496.947 5.990 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100424627 FSOCDJTVKIHJDC-UPHRSURJSA-N 464.090 6.479 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccc(Cl)c(C(=O)O)c1 101006578 FJJBXYXORIQWLQ-WSMIJMPASA-N 483.889 5.440 30 40 JKEB CCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc3c(c2)C(=O)CC3)C1=O 101464244 VQOUNYCWPUTTQL-XMMPIXPASA-N 453.667 7.566 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccc(F)cc1 102797319 KBFXRYGVERXRAX-CJJGVWJISA-N 480.495 5.635 30 40 JKEB CCCCCCCCCCCCCCCCCC/C(CC)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104145925 QBTKBYQRAHWKGI-COOPMVRXSA-N 490.689 9.333 30 40 JKEB FC(F)(F)C(F)(F)[C@@]1(C(F)(C(F)(F)F)C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F 104816273 OZQNQQRUDNMYNL-REOHCLBHSA-N 466.062 5.649 30 40 JKEB C/C(=C\C(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O 257564115 VHBAGJSLBGJYBT-DXIVOZHPSA-N 468.678 6.787 30 40 JKEB biogenic CCOc1cc(/C=N/c2cccc3ccccc23)ccc1OC(=O)c1sc2ccccc2c1Cl 408734203 AZKDVGSENIYTPE-OCSSWDANSA-N 485.992 8.076 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc1Br 408744736 ZQDIMVDRBHRNSE-RGVLZGJSSA-N 492.756 6.534 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1ccc(C)cc1 408910319 GVJBCCYINOHETC-YDYOOVDUSA-N 450.991 7.311 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(Cl)c1OC 408941238 OZSGJENFUYXSDO-OAABWDPWSA-N 473.016 7.633 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 408963577 CIJSHSQZKZMFQS-BUVRLJJBSA-N 489.553 5.773 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 409092165 VZUNIJXZKGPPCT-NDENLUEZSA-N 496.332 5.910 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409093394 ZMWPUPHZUZPLHL-NDENLUEZSA-N 478.888 5.570 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OCC 409094393 DYUPOIBRVVHJIE-NVNXTCNLSA-N 468.269 5.924 30 40 JKEB CN1c2ccccc2Sc2cc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)ccc21 409160212 DUOVTDCEGXYYRJ-IUUQDGFPSA-N 457.668 7.754 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2cccc(F)c2)cc1 409202787 UXTZVGWKCBNNBB-LGJNPRDNSA-N 491.198 7.243 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c1 409210419 JTSLEXSJPVWHQK-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)cc1 409210802 LJSCWHYGHZEXGI-BRJLIKDPSA-N 493.170 6.689 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409217565 QCPWCBXPVHWEOA-XODNFHPESA-N 471.384 6.695 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1 409239568 HHWBJIMNCXKUKH-PCLIKHOPSA-N 493.076 6.794 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2)c2ccccc12 409294016 KOMPUAMAURBTKN-UHFFFAOYSA-N 499.412 6.168 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409364096 VSMGAGDAPLJEMX-DEOSSOPVSA-N 491.661 5.247 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1 409406236 WTENIZGOVGPMJE-UHFFFAOYSA-N 463.453 5.041 30 40 JKEB COc1ccc2[nH]c(CN3CCCC[C@H]3c3cc(Nc4ccc(C#N)nc4)nc(C)n3)cc2c1 585293039 CKXXSJHEBWYNOE-VWLOTQADSA-N 453.550 5.012 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C)cc1 1531245059 NUAMWHKYAWHNAR-WGOQTCKBSA-N 463.379 5.483 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C#N)cc2)o1 1531268704 ZZBJSMQLDRUGET-VULFUBBASA-N 461.319 5.125 30 40 JKEB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCCC5)c3n2)c1 883788 SSXLFDCGKHJIDJ-UHFFFAOYSA-N 497.502 5.488 30 40 JKEB CCN(CC)CCOc1cc2c(cc1Cl)-c1cc(Cl)c(OCCN(CC)CC)cc1C2=NN 1881732 RHZIVZMSCPEPKO-UHFFFAOYSA-N 493.479 5.126 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 2072149 UFHCLTGHIDSXLO-PPHZAIPVSA-N 491.584 5.027 30 40 JKEB C=C(C)CSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)C[C@@H](C(C)(C)C)CC4 2302206 JGMONBMOOJJAGO-KRWDZBQOSA-N 478.687 6.223 30 40 JKEB Brc1ccc(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)[nH]c2-c2ccccc2)cc1 2304625 WLLPCGBEPNOSOD-UHFFFAOYSA-N 475.389 7.573 30 40 JKEB COC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2421971 LVUVVXBUHAVOHZ-NRFANRHFSA-N 459.980 5.065 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Cl 2772128 UPHSNEKDYHGIRW-DWXRJYCRSA-N 496.003 5.672 30 40 JKEB C[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1cccc([N+](=O)[O-])c1 6177195 XAPSEPJQXRKDRM-SFHVURJKSA-N 480.549 6.315 30 40 JKEB C=CCSc1ncc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)n1Cc1ccccc1 8733674 GJZSIQXHKDUCFS-BRJLIKDPSA-N 451.810 6.616 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)c3ccc(Cl)cc3)ccc2C1=O 8789993 WQWBQGCJWLNNHF-GATIEOLUSA-N 480.900 5.244 30 40 JKEB biogenic CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1OCc1ccccc1Cl 8820885 BHHJKUASUHDWEX-IWIPYMOSSA-N 495.000 6.218 30 40 JKEB C=CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(OC)c4)C3)nc3ccccc32)c(OC)c1 8871395 WJPWWQWZSFKNHX-JOCHJYFZSA-N 497.595 5.382 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 9085845 BRLAIKKBWIHMFH-VWLOTQADSA-N 474.532 5.487 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3C)C1=O)cn2C 9423399 JNTOOHHZPDKWKR-JFLMPSFJSA-N 495.575 6.628 30 40 JKEB O=S(=O)(c1ccc(N2CCCCC2)c(/N=C/c2ccc(OC(F)F)cc2)c1)N1CCCCC1 12599631 CMRKMVFAXJJFHW-OVVQPSECSA-N 477.577 5.204 30 40 JKEB Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)n(C2CCCCC2)c1C 13022673 WLYTWIHGJADALK-BUHFOSPRSA-N 456.546 5.225 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3)N(c3cccc(C)c3)C1=O)S2 13286301 YDYHAVLTPHJZKP-SLJQUXCSSA-N 459.596 6.182 30 40 JKEB O=C1N/C(=N\N=C\c2cccc(Oc3ccccc3)c2)S[C@@H]1Cc1ccc(SC(F)F)cc1 13305964 NGCVZYXZHKUIRI-VJWWNUEDSA-N 483.565 5.958 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)cc2)c1 13553119 QUKVNXIHUKEQLC-HHHXNRCGSA-N 497.522 6.085 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 14133426 HCLBJZDZQKRXQH-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB COc1c(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)cc2ccccc2c1Br 14276423 CVKYZYFPTFCPPV-UHFFFAOYSA-N 474.405 5.288 30 40 JKEB N#CCc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 15030163 ZHEJLWHEZQEAQI-UHFFFAOYSA-N 474.369 5.041 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3Cl)c2c1 15920331 FDQDNRFJICSDDT-QHCPKHFHSA-N 476.916 5.244 30 40 JKEB C/C(=C\C=C(Cl)Cl)CS/C(=N\C#N)S/C=C/C(=O)c1ccc(Br)cc1 16136509 GPQAWPIENHKXAO-PYPLIGKHSA-N 476.248 6.714 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 16805656 PYLIBIIJHLWROT-JOCHJYFZSA-N 471.981 5.261 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 19892426 YEUQHJQORBHYFU-RBISFHTESA-N 489.612 5.717 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 19892550 QYQMXLBPSRINPT-XFZFQEMNSA-N 489.612 5.716 30 40 JKEB COc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3ccccc3S2(=O)=O)cc1OC 32984494 QSJJUAHTIWLYLJ-UHFFFAOYSA-N 490.364 5.660 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NCc1ccc(F)cc1 33324438 VMWDFQSMZARVGE-UHFFFAOYSA-N 468.282 5.899 30 40 JKEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N\c3ccc(OC)cc3)S2)c1 100129179 XFBJCWVFWJJRLE-SIHNDCSESA-N 495.626 5.316 30 40 JKEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)c1 100455283 YXHXUNJHUDXDCQ-ZHHPLPSFSA-N 463.917 5.292 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 101287239 IDIZQTJSQMBZLD-SBXHHDGASA-N 472.541 5.472 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 101294183 SCHHLPYPDPCFTR-KXDYMIPJSA-N 481.548 5.197 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102482324 INDOYDFXYSMEEH-YDJIHCHBSA-N 499.350 6.369 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 102519253 USABJSWFBRBGDT-SELCWUDQSA-N 463.704 5.570 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3cccc(O)c3)sc2c1 102717889 KIANTXFFSQDARV-MOBKVPTQSA-N 474.513 5.330 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccccc3F)sc2c1 102894855 MKAWXXQMDSBXHJ-AYWGPLOBSA-N 472.541 5.933 30 40 JKEB C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@]3(C)[C@H]2C1 114218533 ZDZSFWLPCFRASW-NGNIGKTMSA-N 480.601 5.788 30 40 JKEB biogenic Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(Cl)ccc3Cl)c2-c2ccccc2)cc1 408731124 JBKHGGCGBCTCMQ-FMFFXOCNSA-N 481.426 9.177 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl 408761854 HKVFUSSEFKGSCR-FOKLQQMPSA-N 475.244 5.475 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/Cc3ccc(C(=O)O)cc3)c2C)ccc1I 408766218 AFWCWSVTZKWVKU-ZMOGYAJESA-N 472.326 5.324 30 40 JKEB O=C1NC(=Nc2cccc3ccccc23)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408816713 UMDSAIQBBDKIPM-YUMHPJSZSA-N 494.019 7.388 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc(F)c(Cl)c1 408912221 QBALDMSMWKTMDK-VTNSRFBWSA-N 461.024 8.105 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408932227 UZEUECOKHZCAND-ZBNITPKASA-N 481.574 5.223 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc(Cl)c1O[C@@H](C)CC 408960986 KUBOPHSMWPEAID-ZXOFLVKFSA-N 460.983 5.816 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 409002240 ZHXLUDXRWKMHRD-LJUMEUDFSA-N 498.604 6.574 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 409070250 FBAYXWLDVJLYAU-UHFFFAOYSA-N 479.617 5.636 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OS(=O)(=O)c1ccccc1 409070706 ORCWNGVWMKVLND-OEAKJJBVSA-N 460.895 5.165 30 40 JKEB C#CCOc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@@H](C(C)(C)C)C2 409090166 LVEMWSDQOZUYRL-MVTUMNDISA-N 474.626 6.185 30 40 JKEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 409098348 PWOXJAVNOYTIMH-KBSHCFNASA-N 491.352 5.042 30 40 JKEB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c1 409105347 MXSQMRNZSXNJRM-NWEZUEQQSA-N 480.549 5.375 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccc(F)cc1 409209472 FQOKODJCWORIPS-RPPGKUMJSA-N 462.746 6.888 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)c(C)c1 409210772 LAJKLBMBQFUCSD-NAKRTNOJSA-N 453.608 5.278 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCc1ccc(C)cc1 409211635 NJIMCAARBCOONB-VULFUBBASA-N 485.365 6.555 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409215406 YDDZXZPEYMVASU-GIJQJNRQSA-N 478.751 5.364 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1cccc2ccccc12 409226260 MKIMCUCGZZKDOI-LFVJCYFKSA-N 456.542 5.459 30 40 JKEB CC1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)CC1 409272443 GSYWBSPIYZBFBJ-UPHQNKNSSA-N 464.635 6.666 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409280471 KIGZMSUKOTZHKT-KRWDZBQOSA-N 482.422 6.266 30 40 JKEB CC[C@H](C)n1c(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409284754 VZTVEZGJAMOJPL-INIZCTEOSA-N 493.449 6.573 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(Cl)c2)cc1C(C)C 409305872 NSLPRZROTYUMEV-UHFFFAOYSA-N 459.977 6.430 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2)o1 409316105 KZTDNFFSXBLWBA-UHFFFAOYSA-N 470.754 5.907 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccc2C)c1C 409324315 SGASXHZNVHKJHM-UHFFFAOYSA-N 491.433 6.018 30 40 JKEB COc1ccc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc1Br 409356162 FHRPJGTULVHREE-OKCVXOCRSA-N 485.381 7.624 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 409361004 PMWVIMAMOBKDLZ-YBFXNURJSA-N 492.778 5.587 30 40 JKEB C=C(C)[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(CC(=O)O)ccc1OCC(C)C 585263875 AIBCGBQRZXFAPW-JIDLEAGBSA-N 485.064 7.608 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1F 1531297540 FNOHYGXAYUTHJK-CVKSISIWSA-N 471.374 5.123 30 40 JKEB COc1cc(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)C 1531382817 NGQBLIPOWWOFMK-JFLMPSFJSA-N 492.373 5.504 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OC 1531384340 ZHQHULWDKOUMTG-CVKSISIWSA-N 478.346 5.116 30 40 JKEB CC[C@@H](C)Oc1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 1531385138 QAENURVESQIUIG-QZLBSSPJSA-N 490.607 6.531 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 702699 WNXKQAZEMSSVQY-RSXGOPAZSA-N 469.537 5.545 30 40 JKEB C=CCN1N=C(NC(=O)c2ccc(Br)cc2)SC(C)=C1c1ccc(Cl)cc1 1994206 MVCRMEXWOBYMOE-UHFFFAOYSA-N 462.800 5.727 30 40 JKEB CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](CC)C4)c3ccccc3n2)cc1 2084425 OPFIEZLJHBVNLN-LJQANCHMSA-N 465.622 7.165 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 2330379 MGRPRCARSPQKEL-UHFFFAOYSA-N 453.626 6.615 30 40 JKEB COc1cccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c1O 2735843 DEWITCUEUQSBFH-ZQUZUHTASA-N 469.566 5.729 30 40 JKEB CCCN(CCC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1 3144087 BTWLVOLQOOAUKJ-AREMUKBSSA-N 465.634 5.767 30 40 JKEB COc1cc(/C=N/c2cc(C)nn2-c2cccc(Cl)c2)ccc1OCc1ccccc1Cl 3254262 DWHLOZUMPOPTBN-RWPZCVJISA-N 466.368 6.826 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1S[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 3295771 OWIWPGZKPLHYBW-MHZLTWQESA-N 498.652 6.440 30 40 JKEB Cc1cc(C(=O)/C(=C(/S)NCc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1 3301718 SNMAPMZFZHUNPC-UHFFFAOYSA-O 458.582 5.249 30 40 JKEB Cc1cccc(NC2=C(C(=O)c3cccs3)[C@@H](c3ccccc3)N(c3ccccc3)C2=O)c1 3623508 TYLSUDACDAAWKO-AREMUKBSSA-N 450.563 6.394 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccccc3C)n2)cc1 6246244 LEBUFHOKBXVNBN-HXUWFJFHSA-N 498.051 7.677 30 40 JKEB CSc1ccc([C@@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 8400172 OXVNENPMBOZZRW-AJTFRIOCSA-N 495.648 6.112 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(-c2ccc(Br)cc2)nn1-c1ccccc1 8404013 RQZQKIPVIMXSKE-LGJNPRDNSA-N 487.184 7.065 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8973907 ZGGRKDFJKNQOIK-RUZDIDTESA-N 482.605 6.819 30 40 JKEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9045832 ZZZHSTLXPIKQIS-JOCHJYFZSA-N 484.533 5.174 30 40 JKEB C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2scc(-c3ccco3)c2c1=O 9493333 ZJDSIWUQPUUQAG-IBGZPJMESA-N 477.611 5.190 30 40 JKEB N#Cc1c(N2C(=O)C[C@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)sc2c1CCCCCC2 12429112 AVZSFGRTDDGJKE-LJQANCHMSA-N 498.570 6.825 30 40 JKEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccc2ccccc12 12584800 GTWYEGFCIXJYHD-PCLIKHOPSA-N 476.514 5.003 30 40 JKEB CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 12628460 MZRFXPHVZPMTEA-UGKGYDQZSA-N 466.990 5.283 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nc3cc(Cl)ccc3s2)n(Cc2ccco2)c1C 12973982 SZBNXLRFFDPCLD-UHFFFAOYSA-N 456.980 5.612 30 40 JKEB CCOC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2C)c(-c2cccs2)c1C#N 13018466 HYBSBMWGMJJSIK-UHFFFAOYSA-N 451.573 5.206 30 40 JKEB Cc1cc(N/N=C/c2cccc(Cl)c2)nc(-c2cc(Br)cc(Br)c2O)n1 13548654 HNGUKLUJBLVCMT-LSFURLLWSA-N 496.590 5.782 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2Cl)cc(OC)c1OC 13568636 YJJIRMYKSSJWFH-WFASDCNBSA-N 476.356 5.024 30 40 JKEB CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2cccc(OCc3ccccc3)c2)C1=O 13895108 SOCVGDVMMZWPPK-HAHDFKILSA-N 491.996 6.463 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1O[C@H](C)CC 15231345 AXCBTVDAAUWJGU-KZKLBEMASA-N 493.398 6.056 30 40 JKEB CCOc1cc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)ccc1OCc1cccc(F)c1 16689178 PTLVRBZNXWDKMM-VYVUJPJFSA-N 454.370 5.945 30 40 JKEB Cc1ccc(NC(=O)c2nc[nH]c2/N=C2\SC[C@@](O)(c3ccc(C)cc3)N2c2ccccc2)cc1 16949341 QFJVLIHAWHLXHA-LQEZPDACSA-N 483.597 5.365 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 25181468 JAMWCFHNMWQTGJ-VWLOTQADSA-N 499.051 5.916 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 59105868 IIDYQORIKGVKMW-RGVLZGJSSA-N 491.346 6.742 30 40 JKEB O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)cc1F 96171140 CZAYSDOINGCOBB-UHFFFAOYSA-N 466.172 5.427 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccccc1 101075854 MVHWVAZTZDFAKN-YDJIHCHBSA-N 452.279 5.215 30 40 JKEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@@H]5CC[C@H](C5=C(C)C)[C@@H]4C3=O)c2C#N)cc1 101507066 IEKPREJNOKFOGB-CEZRPIRXSA-N 458.627 6.591 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 102516352 FEFJAEOFGIKZDC-VDLDRNGKSA-N 490.644 5.287 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 102735151 FSHBSARVZIPSHB-CIKQMSCWSA-N 459.929 5.285 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102880513 MZCCXYBPRCAQGS-BUANBSPESA-N 488.565 5.840 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531508 KQWUAJHKKHLDSO-OWOJBTEDSA-N 464.090 6.479 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408533880 SUIJPZGEHIFOEH-IWIPYMOSSA-N 488.565 5.563 30 40 JKEB CCCCCCCCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 408540689 VDRITOKQOWTDSP-UHFFFAOYSA-N 451.607 6.136 30 40 JKEB Cc1c(/C=N/Nc2nc3ccccc3n2C)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 408657619 NGEAAVBVRSVLPD-CCVNUDIWSA-N 462.384 6.638 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OCC#N 408759116 XZRWZSCQQUEBFK-NDENLUEZSA-N 486.391 5.204 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(F)c3)c(OC)c2)C2=C1CCCC2=O 408927045 VHUAVLZHKBOYDM-UHFFFAOYSA-N 489.587 6.237 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408931795 QJRQKMAUIMMOAH-NEWZVLFWSA-N 495.601 5.613 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1O 408939995 TUGUMAYCNQWACA-SKVPBMTMSA-N 455.514 6.276 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cccc(Br)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408975479 KYOOVDHYPFPIRH-AFUMVMLFSA-N 493.386 6.902 30 40 JKEB C=CCc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(OCC)c1O 409001283 OULZEIMCARCQGM-OGLMXYFKSA-N 466.647 6.273 30 40 JKEB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409007826 SPMVNOJGFUHCEU-XYGWBWBKSA-N 470.550 5.425 30 40 JKEB COC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)cc(C)c2)CCCCCC3)cc1 409016606 QONOASSDNRVHIR-STBIYBPSSA-N 474.626 6.813 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)C(C)=C2C(=O)OC)cc1OC 409021552 MXDCTZYPAILXTK-UNOMPAQXSA-N 473.447 5.156 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1OCc1ccccc1)C1=C(CCCC1=O)O2 409047556 OILQVVZTOVHBLV-UHFFFAOYSA-N 469.364 6.700 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 409069582 LQVKFHIDRMSFLG-FYJGNVAPSA-N 492.424 6.756 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CC(C)C)C1=O 409076672 BOTGUFGRUUXTLI-JKYUCYSTSA-N 460.983 5.626 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc(Cl)c1O 409076971 CCXMWYNJFZFPMT-NSSJTHLCSA-N 451.375 5.968 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)S/C1=N/c1ccc(Cl)cc1 409077787 GEHQEAGZQDRVDF-WUGSENQOSA-N 477.029 7.179 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409207839 BCEWEBMYPZPBHN-VULFUBBASA-N 478.397 6.527 30 40 JKEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1-c1ccccc1 409295575 FFGRMLDIQIGASI-UHFFFAOYSA-N 486.497 6.372 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(OCc2ccc(F)cc2)c1 409303824 IBTBKASYCLGIKN-UHFFFAOYSA-N 489.506 6.410 30 40 JKEB O=C(O)c1cccc(COc2ccccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409307349 SEFPNSRGGCSURD-UHFFFAOYSA-N 481.552 5.604 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cc2cc(Cl)ccc2o1 409333539 SQZJCLVIYRDCFI-UHFFFAOYSA-N 452.967 5.878 30 40 JKEB N=C1S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)[C@@H]1c1nccs1 409333833 DKVLMFBCYKLYPK-OGPCUYJISA-N 484.433 6.871 30 40 JKEB COc1cc(Cl)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531144754 GKGGLOHLCGIPJH-MYKKPKGFSA-N 478.774 5.009 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Br)s1 1531226841 IYMIULVJBJKOCC-KEBDBYFISA-N 469.202 5.208 30 40 JKEB Cc1cccc(COc2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cc2Cl)c1 1531383437 JQDAYJOKHWDGFJ-FDAWAROLSA-N 479.967 6.487 30 40 JKEB COc1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3cccs3)c2C#N)c1 662300 LJGCXOYQCMQHBD-UHFFFAOYSA-N 457.580 6.088 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 828487 IJNGUEFTOMVQOF-HSZRJFAPSA-N 480.402 5.797 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 891197 IKHZBQHHVRUWJX-HSZRJFAPSA-N 479.964 5.799 30 40 JKEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414713 DNIBGHGDFSGVOY-SANMLTNESA-N 494.547 5.084 30 40 JKEB CC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 1741804 WYLDWQNKCKCWIR-BYNJWEBRSA-N 496.423 6.656 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccccc1Cl 2094253 OKHZSSQEOPHRNO-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2ccc(N(CC)CC)cc2)C1=O 2155834 JGMTYCZAMUQIJD-HMMYKYKNSA-N 456.995 5.730 30 40 JKEB CC1(C)C[C@H]2C[C@](C)(CN2CC#CC[C@](O)(c2ccccc2)c2ccccc2Br)C1 2440863 PBIQFUZKYRBPQF-CAVYSCNFSA-N 466.463 5.979 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3nn(-c4ccc(Cl)cc4)c(=S)s3)c2C#N)C1 3334290 HSYPNYNIYYRLLF-NSHDSACASA-N 493.104 6.105 30 40 JKEB N#CC(Cc1c(F)cccc1Cl)(Cc1c(F)cccc1Cl)c1nc2ccccc2s1 3339052 HMJRIRFAOSIDTR-UHFFFAOYSA-N 459.348 7.128 30 40 JKEB COc1ccc(/C=C2/N=C(SCc3ccc(C#N)cc3)N(c3ccc(OC(F)F)cc3)C2=O)cc1 3364998 PEDAVVWLJQMPFF-OEAKJJBVSA-N 491.519 5.845 30 40 JKEB C[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1cccc(Cl)c1 6177186 BGITXZPFEHZPCB-SFHVURJKSA-N 469.997 7.060 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(C)c2)cc1OC 6442936 MJZRDBHSMXKXPL-DWACAAAGSA-N 489.612 5.573 30 40 JKEB COc1ccc(Br)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 8694736 KWMPPQRDTZYCEK-MFKUBSTISA-N 490.365 5.576 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 8753321 VXIAOUMLMFQQOR-NGOKVRLYSA-N 456.973 6.651 30 40 JKEB Cc1cccn2c(/C=N/OC(=O)c3cccc(C(F)(F)F)c3)c(-c3ccc(Cl)cc3)nc12 8855400 CHEZSRMHNGRBDA-XODNFHPESA-N 457.839 6.173 30 40 JKEB Clc1cccc(Cl)c1CN/N=C/c1cccc(OCc2ccc(Br)cc2)c1 9196161 JROOULQZCQQLIR-BRJLIKDPSA-N 464.190 6.459 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 9420148 YGIYAXJPYHHVSE-ONUIUJJFSA-N 467.908 7.293 30 40 JKEB COc1cc(OC)cc(C(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)c1 9422756 RKXLOHABEGJPPN-DHRITJCHSA-N 469.493 5.339 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9446807 DLNKLYCGUBTGQD-QHCPKHFHSA-N 484.508 5.856 30 40 JKEB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9835746 KSHDUZJCASIMHE-ZDUSSCGKSA-N 489.022 5.623 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9994519 FAHRDOUTCRFIGC-MHZLTWQESA-N 496.563 5.298 30 40 JKEB COc1cc2c(c(OC)c1)[C@H](c1sccc1C)C1=C(C[C@@H](c3ccc(OC)c(OC)c3)CC1=O)N2 12349834 RODIXRZKWDMMOT-XGCWNURASA-N 491.609 6.049 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccccc1 14067750 JBIGNZSDPREUCD-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB CCN(CC)c1ccc([C@@H]2C3=C(Nc4ccc5ccccc5c42)[C@@H](C(=O)OC)C(C)(C)CC3=O)cc1 14945089 KLWMWRPMVLWSLK-LSYYVWMOSA-N 482.624 6.286 30 40 JKEB C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@H]1NC(=O)[C@@H](C)NC1=O 15149221 DIKMWTRJIZQJMY-NTKDMRAZSA-N 461.650 5.195 30 40 JKEB biogenic N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccc(Cl)c(Cl)c2)N2c3ccccc3C=C[C@H]21 17466344 ZOKNIEUNOSBMEZ-ISJGIBHGSA-N 488.349 6.417 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccco3)CC2=O)N1 26456518 MYTVNXGTSKSJQK-NSYGIPOTSA-N 457.505 5.122 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O 32115224 DMOVBYBLSGNGBM-ZNLRHDTNSA-N 464.211 6.444 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)C34CC5CC(CC(C5)C3)C4)c2C#N)C1 32124746 FMGHLSIBNLIKBY-BSRLHWHNSA-N 454.636 5.469 30 40 JKEB Cc1cccc(COc2ccc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)cc2Br)c1 59105846 ATFLUUBCOBZNEN-LPYMAVHISA-N 497.389 6.367 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccccc3OCc3ccccc3)sc2-c2ccccc2)cc1 59484314 HOGCWLFERMUEGT-AJBULDERSA-N 475.617 7.811 30 40 JKEB CCOC(=O)c1c(Nc2ccc(OC)cc2)sc2c(-c3ccc(Cl)cc3)c(C#N)c(N)nc12 68602603 CRUQULIAWQZOCA-UHFFFAOYSA-N 478.961 5.999 30 40 JKEB C=CCSc1nnc(-c2ccccc2/N=C(\C(C)=O)c2c(Cl)cccc2Cl)c(O)n1 96594231 RQAAZIAKLINRMB-HKOYGPOVSA-N 459.358 5.539 30 40 JKEB CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/c1ccc(Oc2ccccc2)cc1 100117625 UBSDTAUFGMQTCG-UIBRFEBBSA-N 472.588 7.435 30 40 JKEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N\c2ccc(C(F)(F)F)cc2)S1 100143529 DMNBJHJUQPOGKV-UDLVZQBISA-N 483.515 5.866 30 40 JKEB CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC 100503560 YCDDROOKYSSFOV-HHHXNRCGSA-N 484.762 8.056 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc12 101033570 MDUMDIVHWKVTRX-MUFRIFMGSA-N 462.985 5.403 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccccc3)sc2c1 102534596 SQOGTMXAYZUQKC-MRJHHRETSA-N 460.511 5.223 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1Cl 102896988 XYCFNNRPDRWMIR-JBCNATCCSA-N 478.372 5.239 30 40 JKEB CCCCCCCCOc1c(Br)cc(/C=C2/SC(=S)NC2=O)cc1OCC 108040608 GHDCIODRFBPUSD-GHRIWEEISA-N 472.470 6.076 30 40 JKEB CCN(CC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 111391584 KTXMBTRTVMMWQS-WCWDXBQESA-N 459.304 5.449 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N/CCCN5CCOCC5)[C@@]4(C)CC[C@@H]32)C1 118931543 RQUUYIAYQYSLGX-XKARGQNCSA-N 456.671 5.044 30 40 JKEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccc(C)cc1 137968922 QJNPPLAWEVHTHL-XYGWBWBKSA-N 468.578 5.081 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)S2)cc1 408545561 ZWKFLWXJHUPFIV-QRVIBDJDSA-N 471.538 5.435 30 40 JKEB CCn1c(N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)nc2ccccc21 408692471 NDNGNTVYKWBYNL-MZJWZYIUSA-N 469.372 6.397 30 40 JKEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)cc(Br)c2OC)S1 408721617 VPXPQCJDMSXMTN-NVNXTCNLSA-N 498.196 5.120 30 40 JKEB O=C(O)c1cc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)ccc1O 408741100 NYJHFVWZKVESTB-AJBULDERSA-N 458.517 6.966 30 40 JKEB CC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)c1 408776284 YFZPOBPMWSXPOF-ZMOGYAJESA-N 456.327 5.960 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc(F)c1 408790943 UQQQJIOFMMIEBR-LFVJCYFKSA-N 470.500 5.108 30 40 JKEB Brc1cc(/C=N/N(c2ccccc2)c2ccccc2)oc1I 408852683 MORSTZGVIKKOLJ-UDWIEESQSA-N 467.104 5.819 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccccc1 408860063 XRPHJRISIKAJGD-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c(C)n1-c1ccccc1 408862566 GKZWRYLZANYHBD-UWMUXPHDSA-N 469.654 7.277 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1ccc(C)cc1 408911537 JZBIBSZYWLDWTP-QNABIRGRSA-N 456.611 6.977 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3cccc(Cl)c3Cl)sc3c2CCCCCC3)c1C 409010559 BYZFGHSZZRGDNB-WKULSOCRSA-N 485.480 8.334 30 40 JKEB C=CCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC 409042511 XZNGZJXFVNIXJO-KTZMUZOWSA-N 467.179 5.127 30 40 JKEB Cc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc(Br)cc1 409043273 DPUIRWAOFXLINB-ZNLRHDTNSA-N 460.191 5.571 30 40 JKEB Cc1c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1C 409092283 VDEPIKBNHIGFFR-SDPSYCPOSA-N 487.669 6.973 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1 409102872 FMWNAAGHZODALA-KKMKTNMSSA-N 479.842 6.301 30 40 JKEB Cc1cccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c1C 409200086 GQVHMWGLHQCSRV-LUOAPIJWSA-N 453.196 8.247 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCc1ccc(C)cc1 409210615 JTPVNPQMSSGKOU-JFLMPSFJSA-N 499.392 6.945 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)cc1 409212152 NJTYLGZAIOECGW-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB O=C(O)c1cc(N/N=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)ccc1Cl 409213136 OROQJLZZGLYLGE-FDVSRXAVSA-N 453.929 6.640 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)S/C1=N/c1ccc(OC)cc1 409235998 RBGZHPQONQDXDQ-ASAQIREPSA-N 463.515 5.796 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 409240605 LLFKSWDUTNMONV-PXLXIMEGSA-N 467.974 5.716 30 40 JKEB CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC 409317982 SKKDPRGBQGOPBO-UHFFFAOYSA-N 484.394 5.496 30 40 JKEB CCCN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)SC1=Nc1ccccc1 409393351 QMGIZQWUGAKRTC-CJUPBPKFSA-N 499.592 6.083 30 40 JKEB COCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083807953 HSFOJTXUTQESEH-UHFFFAOYSA-N 490.178 5.362 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 1531263545 XFPWGFRIGBEAEE-WOLHVBPDSA-N 494.345 5.513 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 709611 OJMWFVLFGLBCOF-SOKVYYICSA-N 472.541 5.398 30 40 JKEB O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 843570 XTXAJMHFJUMVOZ-AOKXBXCXSA-N 493.972 5.229 30 40 JKEB CC1(C)CC(=O)C2=C(C1)C(c1ccc(Br)c([N+](=O)[O-])c1)C1=C(O2)C(=O)CC(C)(C)C1 1051509 KLNWZMCTQPAJAO-UHFFFAOYSA-N 474.351 5.758 30 40 JKEB COc1cc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OCc1ccccc1 1059015 RTDVYXXXLKHXJU-MTDXEUNCSA-N 473.554 5.221 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 1061818 UQPZJUBPEYHWHL-WPZNHYQYSA-N 470.407 5.084 30 40 JKEB Cc1ccc(/N=C2\S[C@@](c3ccc(C)cc3)(C(F)(F)F)N=C(O)N2c2ccc(C)cc2)cc1 3019132 MIZLJNIHANGSAC-VVJBIOMHSA-N 469.532 7.182 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2cccc(Cl)c2)o1 3086528 DOGLFLNEFTYNCU-MUUNZHRXSA-N 453.969 8.063 30 40 JKEB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3ccc(/N=C/c4ccccc4O)cc3s2)c(C)c1 3095137 HUWKCGMEFKBWSA-JYSLEBDSSA-N 475.639 6.797 30 40 JKEB Cc1ccc(-c2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3Cl)c3ccccc23)cc1C 6147627 ODTDVAHYNGQAEI-MUFRIFMGSA-N 466.976 6.507 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1c(C)cccc1C 8385268 JORWZRLJRCGSHI-MREAJMJESA-N 495.954 6.122 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2Cl)cc1 8438771 DDFICWWMTGTEPT-VWLOTQADSA-N 486.955 5.651 30 40 JKEB C=CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)c(OC)c1 8871463 NPFHZBOZSMGLTN-HSZRJFAPSA-N 481.596 5.681 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 9379953 IHYLSOHLIGMYJX-FQEVSTJZSA-N 475.825 6.281 30 40 JKEB Cc1csc(C2=C(N)N(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@H]43)CC2=O)n1 12296896 CEPNGHGFYWXADQ-MXSCXNJPSA-N 463.691 5.797 30 40 JKEB biogenic Cc1cccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2cccc(Cl)c2Cl)c1 12583692 SLBVMNUPFYCLAB-JOCHJYFZSA-N 466.412 6.997 30 40 JKEB O=C1/C(=C/c2cc3cc(Br)ccc3o2)Oc2c1ccc(O)c2CN1CCCCC1 13655286 DXQJCTRYUOIBLG-MTJSOVHGSA-N 454.320 5.503 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCCC 13688446 BXNPJEYMJGMKCE-GDLZYMKVSA-N 474.645 7.199 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2cccc4ccccc24)CC[C@H](C(C)(C)C)C3)c1 15946474 BXOAHEKXVQSSQL-ANRZLXOVSA-N 496.676 8.064 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C)cc1 16736888 BQIWBCHBDFXRMA-RUZDIDTESA-N 466.622 5.767 30 40 JKEB CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 19848691 QTVNKHXYXXBCII-DEOSSOPVSA-N 465.977 5.566 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 20219398 JNXBXPAUSCQYII-QHCPKHFHSA-N 496.991 5.405 30 40 JKEB COc1ccccc1CN/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 20761376 JXJDONXHFQIROU-DHRITJCHSA-N 459.771 5.814 30 40 JKEB CC/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 25424800 JJCGWDSBZOLHEU-LYBHJNIJSA-N 493.372 5.929 30 40 JKEB C=CCn1c(-c2ccccc2)c(NC(=O)c2ccc(OC)cc2)s/c1=N/c1ccccc1OC 27024505 XIOKABKDARXOTA-BYYHNAKLSA-N 471.582 5.905 30 40 JKEB CCOc1cc(/C=C2\CC/C(=C\c3ccc(OC(F)F)c(OCC)c3)C2=O)ccc1OC(F)F 35678357 NQFLXQCQKWVXFH-JYFOCSDGSA-N 480.454 6.517 30 40 JKEB Cc1nc(/C(C#N)=N/Nc2cccc(F)c2)sc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O 39931839 SYLKANCJDJVWLQ-DOJSKZQGSA-N 474.525 5.144 30 40 JKEB CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(Cc3ccccn3)C2=O)c1 95351705 URJWWHILNFVFCJ-CVRXZBCSSA-N 492.988 5.098 30 40 JKEB CCCCCCc1ccc(C(=O)Oc2ccc(/C=N\c3ncc(CCCCC)s3)cc2)cc1 100165351 VZMZTDHVRDZJSI-BRPDVVIDSA-N 462.659 7.968 30 40 JKEB CC(C)/C(Cl)=N\OC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F 100676001 DRDBIPOVQDPOHD-ORBVJSQLSA-N 473.723 5.873 30 40 JKEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102873851 RTRNWTNVLDOROZ-AYWGPLOBSA-N 480.517 5.088 30 40 JKEB Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 103456456 UUIFVGUKGCGMFS-QLYXXIJNSA-N 481.371 5.128 30 40 JKEB CCCCCCCCCCOC[C@H](O)CNCCNC[C@@H](O)COCCCCCCCCCC 104060160 ABEHUAZOXVLXPU-VSGBNLITSA-N 488.798 5.202 30 40 JKEB S=C(/C=C1/SC(=N/c2ccccc2)/C(=N/c2ccccc2)N1c1ccccc1)Nc1ccccc1 104311450 CSEXUSPPVBOWEZ-RQUHVTJXSA-N 490.657 7.981 30 40 JKEB CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OC 107609746 GTMQJNKMXUGRFU-UHFFFAOYSA-N 493.688 6.970 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccccc1OCc1ccc(I)cc1 408594525 HZEYBWGXFNYUFO-AFUMVMLFSA-N 468.294 5.293 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccc(Cl)cc1 408594607 IUDQBAIJWALHRS-CCVNUDIWSA-N 499.792 6.503 30 40 JKEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cc(C)n(-c3cccc(Br)c3)c2C)C1=O 408776542 PDNOBDOKWMXWPH-UCQKPKSFSA-N 491.385 5.734 30 40 JKEB CCCn1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)c2ccccc21 408896464 KWTCZNBEBRQYAI-UHFFFAOYSA-N 464.609 6.665 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccc2ccccc2c1 408961021 PUSKPAWHYUVELD-SBZDMIGCSA-N 494.572 6.351 30 40 JKEB C=CCc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(OCC)c1OCc1ccccc1 408961278 MDAZZUPKMDNKTO-NLRVBDNBSA-N 484.621 6.593 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3c(O)ccc4ccccc34)sc3c2CCCCCC3)c1C 409011154 DWOBWCNHGNSGTK-FDAWAROLSA-N 482.649 7.886 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1OCc1ccccc1Cl 409034977 IQINLVFSYSEKHZ-OHUIHDMLSA-N 498.826 6.370 30 40 JKEB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409061604 YGHTVNCOONFXFE-NDENLUEZSA-N 456.951 5.636 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409067621 GKKKSUFZFVGTEE-YZSQISJMSA-N 480.542 5.549 30 40 JKEB O=C1CCCC2=C1C(c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1)C1=C(CCCC1=O)O2 409069094 WEMPKTLPEXCOQP-UHFFFAOYSA-N 484.957 5.236 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Br)cc4)o3)c2C#N)C1 409084537 YDMQWQVNGZQZMN-NKZWWHGNSA-N 467.432 7.544 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc(Cl)cc1 409085475 SHAFAEKBDZAOSZ-FHTWKPHZSA-N 493.072 7.762 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc4c(c3)OCO4)c2C(=O)Nc2ccccc2)C1 409088719 GRGORZOPGGVBOC-OFSJGCFASA-N 460.599 6.631 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c2C#N)C1 409093280 YNYFKOUJWYFGOX-JBCPZZPVSA-N 466.990 7.133 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1 409104954 GXYZWSQUKILLCD-YSURURNPSA-N 496.148 6.084 30 40 JKEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409279615 IFMWGBLSZKTCFA-UHFFFAOYSA-N 466.453 5.165 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1N1CCCC1 409286432 WEWICUXMIRSHHX-UHFFFAOYSA-N 482.971 6.254 30 40 JKEB CCc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409287403 UVMLIAJOKBCKBO-UHFFFAOYSA-N 463.379 5.320 30 40 JKEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409287863 ACIQFLHIDJAWRX-QGZVFWFLSA-N 481.980 5.310 30 40 JKEB Cc1ccc(-c2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)cc1[N+](=O)[O-] 409296138 HHNYZDCKBTTXBB-UHFFFAOYSA-N 490.475 6.169 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC 409304846 SEHVFRJVHRNJNE-LBPRGKRZSA-N 493.199 5.326 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC 409308059 XCLYRAUDRGNDEC-UHFFFAOYSA-N 492.801 5.615 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)CC 409313737 PKIFTUCGFNNWGC-OAHLLOKOSA-N 490.829 6.215 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCc1cccc(F)c1 409318211 XRSRFGYQOQQNIK-MTJSOVHGSA-N 471.347 6.505 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](c2ccc(F)cc2)O[C@@H]1c1ccccc1OCC(=O)O 585268303 ZAVZZPCRPVAKEF-SFUJYVBYSA-N 480.963 7.121 30 40 JKEB Cc1cc(N2CCCCC2)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531192142 AXKUUFLTWQABFR-YUMHPJSZSA-N 481.438 5.637 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(C)(C)C)c1 1531318298 GMJXQUKAHAHCSL-CVKSISIWSA-N 470.411 5.809 30 40 JKEB CCOC(=O)[C@@H](C)Oc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385144 QHEUCCMCVDHQNB-LQCVWJHPSA-N 491.547 5.429 30 40 JKEB CCCCCCCCOc1cccc(C(=O)C(=O)c2cccc(OCCCCCCCC)c2)c1 1776011037 SQRQRPUNMIGHQL-UHFFFAOYSA-N 466.662 8.231 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1Br 1077452 MCRPYSHVTPXKKF-XHCCPWGMSA-N 489.413 6.746 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccc(C)cc2)cc1 1409026 PXELCBLMZRZSRH-FWUCURJTSA-N 494.591 6.069 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 2156406 HTEXPSIJBUCMGW-LPYMAVHISA-N 494.956 5.517 30 40 JKEB CSc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 4636608 XHSOXKKLXRAJSS-KMRXNPHXSA-N 498.623 6.548 30 40 JKEB C=CCOc1ccc(/C=C2\SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OCC 8438465 ROFQYOMRMIDMKH-QJOMJCCJSA-N 495.597 5.592 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1C 8740701 HWOHLNYADPEDAO-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccccc2F)cc1 8753358 QHUNUSHHAVPZPI-QYBDOPJKSA-N 494.488 6.597 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCc1ccc(F)cc1 8811960 LKDBADQDHXNGJN-UVHMKAGCSA-N 491.788 6.343 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8934739 BFQBZFGCDUZVPN-QFIPXVFZSA-N 474.969 6.295 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8973637 ZTBLALUYCGOVLS-QFIPXVFZSA-N 458.514 5.835 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4ccccc4C(F)(F)F)ccc3C2=O)c1OC 8995907 HNZZHPDOTUUMDA-UUYOSTAYSA-N 499.441 5.356 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O 9295950 UUKDUJJVLMJZID-ATVHPVEESA-N 490.375 5.010 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)sc2c1 9360505 YSDQWNAQTOVVDJ-WNSKOXEYSA-N 483.549 5.106 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1 9434740 YMEXKMRVQVHCCH-GPNASLBKSA-N 494.635 7.176 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@H]2[C@H]1CC=CCC1 10343839 MXHFZCHPJNKUOM-MMTVBGGISA-N 456.586 5.892 30 40 JKEB Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 12312188 IMBHYFBZPLWCHS-DEOSSOPVSA-N 461.009 6.101 30 40 JKEB Clc1ccccc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 13773904 IJWCSESOIOVPRO-CVKSISIWSA-N 463.766 6.673 30 40 JKEB COc1ccc(-c2cs/c(=N\c3ccc(C)cc3C)n2/N=C2\CCCCc3ccccc32)cc1 15913386 NPLSBPNOBSPNJK-VPCQLEKXSA-N 467.638 7.053 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C\c3ccccc3)sc3c2CC[C@H](C(C)(C)C)C3)c(OC)c1 15946120 PSRRWSQVBLCMAB-FBZXEHFWSA-N 476.642 6.919 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)c1ccc(OC(F)F)cc1 15980524 OCUHFKFOKYQCBS-SDNWHVSQSA-N 450.872 6.690 30 40 JKEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)c1 16268933 MEZSSNDQJSCXPD-RGVLZGJSSA-N 452.919 5.807 30 40 JKEB C=CCOc1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 20491823 UZOGJRJRHLBAMR-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 24116129 OBZJBHAODNAYTP-AREMUKBSSA-N 490.644 5.387 30 40 JKEB N#Cc1cccc(NC(=O)c2oc3ccc(F)cc3c2-c2cc(C#N)c(=O)n(C3CCCCC3)c2)c1 32913479 UNPJYGDGNVJQSL-UHFFFAOYSA-N 480.499 5.901 30 40 JKEB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 34857191 CPMATKLNUCDMGV-CZTZKLFOSA-N 451.588 5.870 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 35164969 BOZFQUQPGAGQPN-HHHXNRCGSA-N 496.563 5.315 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1 35973806 RYCXKTQRCATCCL-JSXNVLRUSA-N 484.423 6.697 30 40 JKEB C=CCOc1c(Br)cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OCC 59484495 NKNWQZRABIZRBW-VULFUBBASA-N 479.330 5.196 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)S2)c1 83316745 XMEHABVWNCPTBU-NHDPSOOVSA-N 457.382 6.630 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95949899 UUNHONFHQDYGRZ-XSCXSHDKSA-N 496.732 7.582 30 40 JKEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101308205 VAGFRBUJGBKBSG-OQANTQSMSA-N 493.050 5.088 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 102693158 MFWFRKWDSWLNCK-AYWGPLOBSA-N 488.565 5.867 30 40 JKEB O=C(/C=C/c1ccc(Cl)cc1Cl)/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21 102965362 UISWZIAHFCHICY-JPGDXACVSA-N 487.184 6.000 30 40 JKEB C=CCOc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 113928805 PNQFCZKLKBUOJB-PMERELPUSA-N 460.577 6.926 30 40 JKEB COc1cc(/C=N/c2ccc(C#N)cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408542243 KBYOZTQTSAKDNE-NDZAJKAJSA-N 453.542 5.523 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408748628 BGUVZMUJMAMUBY-MWYAZZEHSA-N 481.723 5.984 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 408796288 OPKNNTRHULOYRM-AREMUKBSSA-N 481.548 5.324 30 40 JKEB Cc1cc2nc3s/c(=C\c4cc(C)n(-c5sc6c(c5C#N)CCCC6)c4C)c(=O)n3c2cc1C 408825990 SHXKGZKJPAXCEE-MSXFZWOLSA-N 484.650 5.293 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C\c2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)sc2c1CCCC2 408833254 XBZHPMIQZLUERY-MBTHVWNTSA-N 495.576 6.747 30 40 JKEB CC(C)Oc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 408894319 FMHJEPVVUUXEDK-UHFFFAOYSA-N 456.026 6.443 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408930510 XZEDCBQCPSCQDP-PMZRSKSGSA-N 485.820 6.156 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccccc3[N+](=O)[O-])sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408976868 SSGJEUZTJUDYGU-AFUMVMLFSA-N 473.514 6.356 30 40 JKEB CCCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 409050157 ZPUUDNWPOWXGFE-UHFFFAOYSA-N 490.471 7.098 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCC(C)C 409061803 IJHZECYMGIGLFM-XHFTXJRRSA-N 454.548 5.052 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1 409077082 CUAZFRRUTSAZAM-VJSJDFBDSA-N 492.962 6.135 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1O 409079646 LIRHWURYBIMSFT-QWKVUHSCSA-N 466.603 5.887 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc(OCC(=O)O)c3)c2C(=O)Nc2ccccc2)C1 409085120 NTKUPUVEYXDLDC-FHLIKIBJSA-N 490.625 6.365 30 40 JKEB C=CCc1cc(CNc2ccc(CC)cc2)cc(OC)c1OCc1ccc(Cl)cc1Cl 409121352 WIAIOBCZYNYBQL-UHFFFAOYSA-N 456.413 7.484 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21 409133531 MUTCITOQGVMIRV-WPWMEQJKSA-N 477.589 6.230 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccc(F)cc1 409209395 GPKWAMWRDBCVNW-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)c1 409214014 WSJLJURPLNBSGB-UVHMKAGCSA-N 485.809 6.796 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409214155 RKPVDKMECWVDNY-BHGWPJFGSA-N 476.272 6.670 30 40 JKEB COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409295044 CWDLDKKLSMRBIX-UHFFFAOYSA-N 474.860 5.262 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccn2)c1C 409316088 LISKIWCYXUWZQR-INIZCTEOSA-N 492.421 5.666 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC 409331711 PBPKEFQCVCHDEX-WQRHYEAKSA-N 476.963 5.618 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1Oc1c(F)c(F)c(F)c(F)c1F 409334791 MEBKMBOFZRQWBG-MWRNPHMMSA-N 498.320 5.445 30 40 JKEB N#Cc1c(/N=C/c2cc3c(cc2Br)OCO3)oc(-c2ccco2)c1-c1ccco1 409379103 UDCWOUWLGRPOKN-YSURURNPSA-N 451.232 5.913 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1OCc1cccc(F)c1 409401092 CCNFMWJMRVLXBT-UHFFFAOYSA-N 483.930 6.317 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)c(OCC)c1 1531297700 PBBFQYRATHSCEZ-MFKUBSTISA-N 472.383 5.181 30 40 JKEB CC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 1565660560 ACDKGNYUOVFCNV-UCORVYFPSA-N 494.097 5.448 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 2037875381 QDLNGZXFAVICRY-XGJBGMGGSA-N 486.608 7.467 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 2049238375 NBYMYOUPDJRGDD-XGVVZZGTSA-N 488.800 8.891 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 648386 RXCFHWNLYBTDER-BJFGDUBASA-N 493.575 5.546 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)cc2)cc1OC 883327 LCJJNZUNALVNOD-AFJIDDCJSA-N 484.552 5.609 30 40 JKEB Cc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccccc3)c(C#N)c(OCC(N)=O)n2)cc1 1016682 LWLOBJDQNKAEGN-UHFFFAOYSA-N 485.547 5.313 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2)cc1OC 1076929 BQHPUUQBTIQNJQ-AFJIDDCJSA-N 470.569 6.082 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 1243470 JCIFIPWLCNEAJY-GOSISDBHSA-N 475.035 5.370 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1OC(F)F 1265004 DPVDGVKRJIHQFT-XFMXRJAISA-N 467.497 5.453 30 40 JKEB COc1cc(/C=N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)ccc1OC(=O)c1cccs1 3225137 RFDIRLAMIGRNEA-YSURURNPSA-N 474.325 5.058 30 40 JKEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C 3324785 RZCQBYHEWGAITG-KDOFPFPSSA-N 482.635 5.076 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4061097 MLKWXTPVHFBNIX-RUZDIDTESA-N 451.607 5.955 30 40 JKEB COc1ccc(C(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)cc1 6246040 FWHPWWYCEDZEIT-UHFFFAOYSA-N 450.563 6.579 30 40 JKEB Cc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4cccc(C)c4C)C3=O)n2)cc1 8398404 GNALKGRJYNNDED-JVCXMKTPSA-N 465.582 5.954 30 40 JKEB O=C1C(=Cc2cc(Br)ccc2OCc2cccc3ccccc23)C(=O)c2ccccc21 8722150 DXYOUKDEOAGLEG-UHFFFAOYSA-N 469.334 6.644 30 40 JKEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820821 XZCULNJAUDFHDV-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 8836967 BSGWCFOABWIIMP-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Br)cc2)no1 8894810 TYDQMNOZCYDQGH-OAQYLSRUSA-N 497.345 5.316 30 40 JKEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 8951316 KKJQHXPUQNZHQM-TVSCDJBNSA-N 499.445 5.698 30 40 JKEB C/C(=N/OC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)(C)NC(=O)Nc1ccc(Cl)cc1 9183435 PSHZSILMJDZAQG-RAWMCFOBSA-N 457.745 6.172 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OCC)c2)SC1=S 9235771 VMPXRFZFVWTZSK-HYARGMPZSA-N 482.627 5.107 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1 9241214 NWJXJWWCJLDABV-QFIPXVFZSA-N 492.503 5.756 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9271246 PPICKDYERUOZMK-NRFANRHFSA-N 494.931 5.880 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 9556384 VYGSFXRTCABOIO-PMERELPUSA-N 465.641 6.612 30 40 JKEB Cc1ccc(COc2c(Cl)cc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)cc1 9763315 AKHNDZIZKPWZEE-UHFFFAOYSA-N 483.391 7.009 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1C 9993903 ZUGTUZXEOCMCQA-HHHXNRCGSA-N 484.596 6.081 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@H]1NC(=O)N[C@@H]1C 12445209 LPZXTQNJJLOMQX-QGCDCVKKSA-N 487.431 5.916 30 40 JKEB C=CCN1C(=O)S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 13881582 PTMLITCPPZPXML-MTJSOVHGSA-N 457.382 6.527 30 40 JKEB Cc1c(/C=N/c2ccc(Br)c3ccccc23)c(O)n2c(nc3ccccc32)c1C#N 16249472 BGHLIARTEWVZCQ-UVHMKAGCSA-N 455.315 6.040 30 40 JKEB N#CC(C#N)[C@@H](C1=C(O)[C@@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O)c1ccc(Cl)cc1 18119815 JHLGZEJHQPOMRM-VXNXHJTFSA-N 482.992 6.419 30 40 JKEB C=CCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc1OCC 32593665 HTFZXSVVULQQDZ-LJAQVGFWSA-N 493.607 6.104 30 40 JKEB CN1/C(=C\C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)C(C)(C)c2ccccc21 32910097 YDARAILZYVGYFA-IMRQLAEWSA-N 477.564 5.577 30 40 JKEB CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 97954003 RZIDOUNDDIJKBL-YFDWJFFGSA-N 497.643 5.543 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)Sc2ccccc21 100201441 OURPDHPUSRSQOK-SCMILFJUSA-N 457.624 6.872 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 102874870 PNWFUJBNBQJTIS-NGAXIMOQSA-N 498.579 5.206 30 40 JKEB O=C1/C(=C/c2ccc(Br)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1c1ccccc1 226516220 SKPUXMZRYFTDNK-SUYVZSCBSA-N 496.817 6.614 30 40 JKEB CCc1nc(C)cc(NCC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)c1O 252428120 QMKTXPISAYWCEZ-ZGZPYZGXSA-N 464.650 5.787 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cc(C)on1 408667841 TWENQSAUSONUKB-UHFFFAOYSA-N 457.571 5.638 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC#N 408863528 PAURDSSTOOQTDP-IQHOEELTSA-N 461.587 5.780 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccc(/C=N\Nc3ccc(C(F)(F)F)cc3)cc2Br)c1 408936289 PBCPEQLJDUDAAI-ZRGSRPPYSA-N 494.267 6.401 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cc(Br)c(Br)o1 408955357 WYTJKQDMFIEFTE-YHYXMXQVSA-N 496.995 6.003 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 409066809 MIVRPMBKKLQTCO-UHFFFAOYSA-N 491.672 6.528 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCCC 409070904 MIRRERWCIOTCAT-UHFFFAOYSA-N 477.645 6.186 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(C(=O)O)cc1 409072678 KKVGFGKDUZJGTA-DHRITJCHSA-N 499.317 5.784 30 40 JKEB O=C(Oc1ccccc1C=Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1ccco1 409124864 LBJZGJYIGAZNAB-UHFFFAOYSA-N 469.884 5.411 30 40 JKEB O=C1C(=Cc2cn(CCOc3ccccc3)c3ccc(Br)cc23)C(=O)c2ccccc21 409135776 ZWKJNGXSSXJQCC-UHFFFAOYSA-N 472.338 5.945 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1 409203393 XSVOIZWDIXUJCN-ZVHZXABRSA-N 450.343 5.910 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1Cl 409210293 JDOJUPXZPMLXAB-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB C#CCOc1c(I)cc(/C=N/c2cccc(Cl)c2C)cc1OCC 409215071 ZRSBYKUVNSQBCY-WSDLNYQXSA-N 453.707 5.414 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2cccc(C)c2)C2=C1CCCC2=O 409260811 WWDQSZOCTYFOPW-UHFFFAOYSA-N 484.596 5.446 30 40 JKEB Cc1cccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1C 409273540 YXXKBLNJXWVVDI-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409293224 HHALLYYTHHALLZ-HNNXBMFYSA-N 486.410 5.525 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)CC 409296475 HQQQSOMGVZZAKU-SFHVURJKSA-N 482.024 6.556 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)O)o1 409296918 JGYHAIYCUPISCM-UHFFFAOYSA-N 494.345 5.297 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)ccc1O 409312535 MBWRHEGHSXRYFO-UHFFFAOYSA-N 460.759 5.448 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2ccc(Cl)cc2)o1 1531162078 YNIMCWXXIQOROJ-ZMFRSBBQSA-N 484.781 6.252 30 40 JKEB C=CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531255910 UPHZPVCQOVMFNS-FIKYGGOLSA-N 485.338 5.028 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 832783 NTKYAJARSNDXID-UHFFFAOYSA-N 496.548 5.935 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5ccccc5)nc34)c2C#N)C1 994588 WESXCHZAKADSGL-CYBMUJFWSA-N 481.503 5.725 30 40 JKEB O=C(C1=C(OCc2ccccc2)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccccc1 1410047 BFYMQYSTHMUCEJ-UHFFFAOYSA-N 481.573 5.659 30 40 JKEB O=[N+]([O-])c1ccc(/C=C/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 1884828 RDGQRTGUAQZPSK-JRXOJCEHSA-N 495.276 6.423 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OCC)cc1 2338615 OFGHXSSRIQGDHU-UHFFFAOYSA-N 455.562 5.653 30 40 JKEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)c1 2396271 CNWFQYPQZYJMQG-VFLNYLIXSA-N 489.366 5.916 30 40 JKEB COC(=O)[C@](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)(Oc1ccc(F)cc1)C(F)(F)F 2413985 XMJCAOYLNIHUNB-INIZCTEOSA-N 488.743 5.130 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 3098481 IFNMNCBKRJPSOZ-LJAQVGFWSA-N 479.576 5.977 30 40 JKEB C=CCn1c(SCCOc2cc(C)ccc2C)nc2scc(-c3ccc(C)cc3)c2c1=O 3303033 NLLVMVZUNPLYKO-UHFFFAOYSA-N 462.640 6.407 30 40 JKEB N#CCCN(C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1 3318233 JMYVKZHQIDMMPY-UHFFFAOYSA-N 457.555 5.169 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(Cl)ccc2c1=O 3320156 DRSHZKXWUJACPL-UHFFFAOYSA-N 483.018 5.399 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Oc2ccccc2)c1 4764983 PITWDGFWPAQRPW-HGMMTPDKSA-N 489.568 5.044 30 40 JKEB CCOC(=O)c1sc2nccc(OC)c2c1N/C=N/OCc1c(Cl)cccc1Cl 8733626 UQKTZGGTZMZEGT-UHFFFAOYSA-N 454.335 5.360 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 8817868 GXQVCJBTVJLSEY-ILBGXUMGSA-N 479.349 6.395 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccccc2OCCCOc2cc(C)ccc2C(C)C)SC1=S 9057171 BNPTVVXEZPYVTQ-ULJHMMPZSA-N 467.656 6.354 30 40 JKEB Oc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1Br 9195071 UFTBIWANGOAEQJ-KPSZGOFPSA-N 452.961 5.348 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccc(F)c1F 9482243 VKXJTVALIHLVNE-SANMLTNESA-N 489.591 6.978 30 40 JKEB O=C(O)c1cc(N/N=C/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)ccc1Cl 12500041 UNJHHIADZBYNNN-UXHLAJHPSA-N 465.940 7.095 30 40 JKEB O=C(O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)o1 12961343 RPIUPIGTQCXIKE-BLWNTKICSA-N 473.441 6.273 30 40 JKEB Cc1cc(N/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c(Cl)c(C)c1O 15223354 MARFBDHCKQKZSG-UHFFFAOYSA-N 493.810 5.673 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc(O)c3)cc2)c1 17209105 LLVBXPJEPKZCAL-XMMPIXPASA-N 498.560 5.519 30 40 JKEB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(/N=C\c4ccc(Cl)cc4)cc3)o2)c1 18179178 XWYKTWBBCGWSHV-WGARJPEWSA-N 462.962 6.180 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1 20219200 NGEPVOVBZPDJBG-JOCHJYFZSA-N 482.964 5.015 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 21722431 HLZQMRKTCBLBOV-PPHZAIPVSA-N 456.542 5.845 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3cccc(OCc4ccccc4)c3)n2)c(Cl)c1 33377769 KXKQIROZHGCKBF-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 35164485 KYYZURTUFUTVPR-AREMUKBSSA-N 497.079 6.519 30 40 JKEB COCc1cc(C)nc(N/N=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)c1C#N 44835497 DRGSGNQPEURKRY-KVSWJAHQSA-N 468.916 5.234 30 40 JKEB CCN(Cc1ccccc1)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(O)c32)cc1 44973904 OSYZQFRTANJFLR-QFIPXVFZSA-N 486.641 6.072 30 40 JKEB CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 97954002 RZIDOUNDDIJKBL-OSBDDZKNSA-N 497.643 5.543 30 40 JKEB O=P1(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC=CC1 100942050 SXWYDTNGIYRJMF-UHFFFAOYSA-N 450.131 5.590 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 102485937 PNTSBNDVORFSDF-NXLSWJSLSA-N 470.456 5.541 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 102534234 VWNVOKUQZOBYOV-ZHHPLPSFSA-N 462.933 5.493 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102724294 MVWBWXMVXFNXMD-NHFXJNLRSA-N 491.550 5.455 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc12 102818120 GEJUQXALWHARAS-UHFFFAOYSA-N 474.605 6.462 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)ccc1OCc1ccccc1 102879985 NNUARTLDRBRRQJ-NPJIAGGLSA-N 490.625 5.009 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(OC)c(OC)c1 104374362 HIODYYULIDUGEH-BGABXYSRSA-N 491.786 7.763 30 40 JKEB COc1cc(C(=S)N2CCC(C)CC2)c(Br)cc1OCc1ccccc1C#N 107637594 IGMHTJYRJDUQRU-UHFFFAOYSA-N 459.409 5.316 30 40 JKEB O=C(COc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O)Nc1ccccc1 408531266 PCMLHFCVWFFCPR-BKUYFWCQSA-N 498.391 5.903 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)c1 408592583 MTEKONCJOZIHJK-FSJBWODESA-N 486.278 5.395 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1cccc2ccccc12 408722771 GCKAIQNIKBTGSY-OLAYYJHJSA-N 492.575 5.349 30 40 JKEB C=CCOc1ccc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)cc1Br 408742997 RDCSIQXKGNQMME-XNTDXEJSSA-N 462.137 5.758 30 40 JKEB O=C1NC(=Nc2cccc3ccccc23)S/C1=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 408812889 BZUHHRNSFVMMAR-YUMHPJSZSA-N 477.564 6.874 30 40 JKEB COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c(OC)c1C 408916499 DNPHZKZRWCNFRQ-IEALRCHKSA-N 488.565 5.515 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408943381 SCUMPEODSFCKGL-UBAGDLADSA-N 485.425 7.591 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1OC 408968661 AUABZHPDWYEUQU-GDNBJRDFSA-N 481.268 5.371 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OC)c1OCc1ccc(C)cc1 409017298 FQLZEZJQETYFTF-MMTNMYCKSA-N 495.597 5.299 30 40 JKEB Fc1ccccc1COc1ccc2ccccc2c1/C=N/Nc1nc(-c2ccccc2)cs1 409182820 OVIBHBIJSMDJFN-MUFRIFMGSA-N 453.542 7.127 30 40 JKEB O=C1CN(Cc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)N1/N=C/c1ccc(Cl)c(Cl)c1 409185946 SYWWCVGRWDMPAK-RQDDCGEVSA-N 493.221 6.677 30 40 JKEB COc1ccc(/C=C/C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409281150 LPCKZQNZZGMYAL-DQVYDLFNSA-N 455.901 6.019 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br 409293281 HNMITXKFRKDJQR-UHFFFAOYSA-N 488.341 5.853 30 40 JKEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OC(C)C 409307511 TXHQXRCUCVGPOR-UHFFFAOYSA-N 481.474 5.760 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409322823 LFHFADRWEFMCLE-UHFFFAOYSA-N 489.757 5.651 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4cccc(C)c4)c(OC)c3)C2=O)s1 409333005 AGEQOHVEXUJHBN-JXMVDPOESA-N 465.600 5.414 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccc(F)cc1 409336128 LTGMGCXFKVTAEO-HXMYAVBKSA-N 454.548 5.678 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccc(OC)cc2)O[C@@H]1c1cccc(F)c1OCC(=O)O 585267441 MUVKCJIKZVRLLP-KSZYUSJVSA-N 476.544 6.477 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(C(C)C)c2ccccc12 1531276711 WMRYXLLFXOMJTB-VULFUBBASA-N 465.395 5.919 30 40 JKEB CC[C@H](C)Oc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531297031 DAKAWUPNUHOWPO-NIWMEASBSA-N 490.829 6.385 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1Sc1ccccc1 1531303480 VPYHOEUKSKRUJE-WGOQTCKBSA-N 478.415 6.145 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2ccc(OC)c(OC)c2)[C@H](C)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037879129 XGHOLAUGVXUXMR-ZEATWCDOSA-N 489.008 6.263 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccc(Cl)cc2)o1 669573 MWEMBLVTWCCSBT-MHZLTWQESA-N 474.988 6.627 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 870820 AYIJMOWSQQQCBQ-XMMPIXPASA-N 467.949 5.069 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2nnc(N)s2)cc1 1092810 WNVSGNCVYVTDSX-XMMPIXPASA-N 452.583 6.250 30 40 JKEB Cc1cc(C)c2c(c1)/C(=C1/S/C(=N\c3ccccc3C)N(c3ccccc3C)C1=O)C(=O)N2 2081934 TVJDHZYFWBIZPO-RZODJIHPSA-N 453.567 6.051 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@H]4C 2292040 XHZBCIIGASNNER-QGZVFWFLSA-N 466.676 6.597 30 40 JKEB O=C(Oc1c2c3c(noc3c3ccccc13)C(Oc1ccccc1)=CC2=O)c1cccc(F)c1 2347866 FJEBPXDERKODNJ-UHFFFAOYSA-N 451.409 5.956 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccc(Cl)cc1 2628833 YCJHEUGLLACPKJ-UHFFFAOYSA-N 454.802 5.584 30 40 JKEB CCCOc1c(Cl)cc(/C=N/n2c(Cc3cccc4ccccc34)n[nH]c2=S)cc1OCC 3441332 QCDMDTJAMDREHK-JVWAILMASA-N 481.021 6.408 30 40 JKEB N#Cc1cccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc5ccccc5c4)c(=O)n2C3)c1 4237100 HZPADGHXKWXFBU-GBXCKJPGSA-N 460.537 5.191 30 40 JKEB biogenic,in-vitro Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccco2)c1C(=O)NCc1ccco1 4301926 JIABFYTVMURUGS-UHFFFAOYSA-N 457.511 5.020 30 40 JKEB CC(C)(C)c1cc(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2Br)c1O 6075295 XHOOLYAZNOWNFN-AWQFTUOYSA-N 456.134 5.874 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2C#N)cc1 6136662 ALRLWAOZITVSNO-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 6196403 VLXMTZFKOPAZBF-BTYSJIOQSA-N 485.624 6.323 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O 8438467 WGXABTYSVYHHNP-XYGWBWBKSA-N 496.588 5.989 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 8743908 CVZAUKPGAXXSEW-OAQYLSRUSA-N 460.580 6.012 30 40 JKEB N#C[C@@H](c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ncc(C(F)(F)F)cc1Cl 8887943 AODWZMLHWDGUNL-KRWDZBQOSA-N 487.286 5.830 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 8905499 ILRLFVPBUFNHGU-HSZRJFAPSA-N 470.997 5.002 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)nc1C 8996472 GIJSSNUGCGPVSJ-HXUWFJFHSA-N 476.554 5.144 30 40 JKEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9272968 VTCPTSZDDCYPDE-BEFAXECRSA-N 466.748 5.404 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302638 FENASPCMSRWFIC-KRWDZBQOSA-N 479.631 5.389 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2OC)cc1 10035369 RXFXFJYCOYHXQV-XRHLQHRESA-N 451.526 5.469 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13080579 OTXBAJSCQCHBPF-CRICUBBOSA-N 473.960 5.637 30 40 JKEB O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1/N=C/c1ccc(Cl)c(Cl)c1 15015724 QLNRPUOTMYCBMV-CRDRIZJUSA-N 462.210 6.536 30 40 JKEB CSc1nc(Br)c(C#N)c(-c2ccc(Br)cc2)c1Br 16248705 XBFPMMBTTIDIET-UHFFFAOYSA-N 462.992 5.630 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(OCC)c1 16736900 ZYNHBPDIWBFKCK-AREMUKBSSA-N 496.648 5.857 30 40 JKEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1Cl 20575792 AAMLXMVCPOTLPF-ODLFYWEKSA-N 478.954 5.035 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)o2)oc(-c2ccccc2)c1-c1ccccc1 32699137 DRANWRGLXVXEPR-UHFFFAOYSA-N 479.521 5.661 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)cc1OC 33541352 VQVONGWZSWSAOT-RUZDIDTESA-N 491.609 5.710 30 40 JKEB C=CCn1c(SCc2ccccc2Cl)nnc1-c1cc2cc(Br)ccc2o1 33731228 QKQRYBAXKPLXEW-UHFFFAOYSA-N 460.784 6.586 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)c2c1 35164864 JAJPJDJDNOEYKF-SANMLTNESA-N 482.536 5.006 30 40 JKEB CCOc1cccc(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)c1OCc1ccccc1Cl 100384180 FCPUJZKQJRNVEC-STBIYBPSSA-N 485.411 6.558 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 102374160 ROQMRNFDMAPCIA-JBCNATCCSA-N 452.894 5.050 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(Br)cc1 102449835 TTZOFSHYZBCAQM-IBGZPJMESA-N 464.363 5.129 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccccc1 102534417 KZYHYOSBHWSIIJ-CJJGVWJISA-N 471.553 5.032 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102712335 AWBIXGZMMHWXSA-MOBKVPTQSA-N 485.521 5.393 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 102719567 BJIJTEDDNBIVRB-HOGKFDNTSA-N 458.514 5.624 30 40 JKEB FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccc(Br)cc1 103550894 TYKOZEHOQBLKIR-UHFFFAOYSA-N 487.078 6.270 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/C=C1\C(=O)C=C(C)OC1=O 104301225 XQPCPPBMCSAKAG-XTQSDGFTSA-N 464.716 6.626 30 40 JKEB CCc1ccc(/N=C2/S/C(=C\c3cccc(Cl)c3Cl)C(=O)N2CCCSC)cc1 105788948 KQISKXCCJPJPQA-ORONYANGSA-N 465.471 6.913 30 40 JKEB Cc1ccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)cc1 253562031 CTNKENPDUPLHGE-LNMCFLOTSA-N 496.610 6.565 30 40 JKEB C=CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1cccc(C)c1 408573960 UHHGWQPVYVJDMN-FQEVSTJZSA-N 489.395 5.322 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1c(C)cccc1C 408576084 RGLCUPUXTQNMEP-UHFFFAOYSA-N 455.510 5.182 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1 408596126 PQZUSTPHMKWMDL-LGJNPRDNSA-N 455.739 6.104 30 40 JKEB CCn1c(N/N=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)nc2ccccc21 408692639 RJDDISPEUMOTSJ-CVKSISIWSA-N 479.378 5.852 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)S2)cc1 408764696 YCIJKUBKTURPQX-HMAPJEAMSA-N 493.972 5.258 30 40 JKEB Clc1ccc(Cn2cc(/C=N/N(c3ccccc3)c3ccccc3)c3ccccc32)c(Cl)c1 408813612 DJZUIUANSYJQKQ-FDAWAROLSA-N 470.403 8.169 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\c4cccc(O)c4)c3C)sc3c2CCCC3)cc1 408846393 KERXWRKPPCUFLH-LQNQUEJISA-N 483.637 7.051 30 40 JKEB COc1ccc(Br)c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1 408856754 RAGMLYXBBHEMQQ-ROTLSHHCSA-N 473.392 5.672 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc(Cl)c1O 408905656 BXWFIOPTLUICCW-AQUSCUMWSA-N 464.974 6.419 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1ccc(C)cc1 408913768 RLQFEPYWRPHDBU-YWQSIKCOSA-N 450.991 7.313 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)c2C)cc1 408920313 ILEDQGGXKAZYMV-UHBFCERESA-N 471.626 6.616 30 40 JKEB O=C(O)c1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)c1 408932248 VDCDTFPMVWLWPY-JVWAILMASA-N 450.922 5.204 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408974162 CXNNHHUITAOFTJ-CVKSISIWSA-N 458.543 6.457 30 40 JKEB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)NC(SCc2ccccc2C#N)=N1 408993397 WLKXOMAUOWBZFP-AREMUKBSSA-N 481.625 5.471 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OC(=O)c1ccccc1 409026190 IKMIRKNJEDOERY-NJZRLIGZSA-N 473.532 6.518 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)SC(=Nc2ccccc2)N1CCCc1ccccc1 409067200 BXOJUDLOFLJTMY-UNUBTBMISA-N 485.628 6.663 30 40 JKEB O=C1C(=Cc2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)C(=O)c2ccccc21 409126742 FVWMMKVVGJHGID-UHFFFAOYSA-N 491.385 5.269 30 40 JKEB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O 409137353 WABVJZZLDYJXRM-IIFYRJFZSA-N 495.922 5.811 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)S1 409234903 AIUIGKBPHGFVFS-LPYMAVHISA-N 495.963 5.697 30 40 JKEB CCCCC[C@@H](C)Oc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 409336656 OWURDODLBRXULS-GOSISDBHSA-N 499.091 8.088 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O 409383460 VJTQYJGWENSWLV-ZWSORDCHSA-N 457.294 5.208 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 1531385696 RVTHIOXGGCQORO-AJBULDERSA-N 491.547 6.163 30 40 JKEB CCc1nnc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)c2C#N)o1 860941 FXCWNFYZNXLSNU-UHFFFAOYSA-N 485.569 5.281 30 40 JKEB COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cn(C)nc3C)C3=C2CC(C)(C)CC3=O)cc1 985523 OWMHDKIOISYPCS-UHFFFAOYSA-N 473.617 5.627 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1 3669535 CYZZYOXCHXDGCL-MUUNZHRXSA-N 460.533 6.032 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc1 8820999 JOVPTVFVODNQEQ-UDWIEESQSA-N 459.354 6.544 30 40 JKEB Clc1cccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c1 8872019 LWHVDNTYLIRYIH-YZSQISJMSA-N 465.989 5.212 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9076247 WCUWFJPXCWAMIV-JOCHJYFZSA-N 460.486 5.264 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N\c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)c2C)cc1 9246701 AFIBBNKAUURVCY-YKQZZPSBSA-N 473.686 7.156 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O 9678941 YONYZKSDIXTHRS-UHFFFAOYSA-N 466.440 5.720 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 12362240 AOTRTQCPGKMPBM-BATDETSNSA-N 472.803 6.414 30 40 JKEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1 12421318 JZZCGIHDVLNPHR-UHFFFAOYSA-N 492.988 5.299 30 40 JKEB CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccccc1OC(F)F 12555641 PTPRGRNRJFHFQX-VBXHEDAZSA-N 458.353 5.445 30 40 JKEB N#CCCn1cc(/C=C2\SC(Nc3ccccc3)=NC2=O)c(-c2ccc(Br)cc2)n1 13041973 ZMKAYRVXXFRGFE-UYRXBGFRSA-N 478.375 5.309 30 40 JKEB COC(=O)c1ccc(Cl)c(-c2ccc(/C=C3/S/C(=N\c4ccc(OC)cc4)NC3=O)o2)c1 15018697 CDBJNXMFXVXYMF-UDWIEESQSA-N 468.918 5.287 30 40 JKEB CC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 15910568 OERVJIZSXXKMJV-BMJHRBPQSA-N 466.610 6.503 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccn1 19923334 FSDALPAMCFHSPN-RUZDIDTESA-N 463.622 5.261 30 40 JKEB Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 21722844 GPEFZIXOLVXCRT-DEOSSOPVSA-N 450.585 5.426 30 40 JKEB COc1cc(/C=N/n2cnc3scc(-c4ccc(C)cc4)c3c2=O)ccc1OC(=O)OC(C)(C)C 25392495 FBXDOVICMMQFIA-XODNFHPESA-N 491.569 5.638 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 33011554 RWBNDIYOBOKENV-UHFFFAOYSA-N 488.931 5.001 30 40 JKEB CCC/C(Cl)=N\O[C@](NC(=O)Nc1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(F)(F)F 100675446 HVWNJVIGBZWVJD-QLNWWMQYSA-N 477.789 5.018 30 40 JKEB CCCCCCCCCN(CCCCCCCCC)C[C@H](O)c1cc2c(c3ccccc13)CCCC2 100690491 NSMAVMFLKINCBL-UMSFTDKQSA-N 493.820 9.555 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(N(CC)CC)cc3)C2=O)cc1 101119304 HKNXGEMTPIZBNV-QLYXXIJNSA-N 496.742 7.678 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102715225 JXFDJLNHAYPZDI-NPJIAGGLSA-N 496.632 6.783 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1)Nc1ccc([N+](=O)[O-])cc1 104299806 FOPAIUJXTZLYQE-DHRITJCHSA-N 493.932 5.780 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1)Nc1ccc(Cl)cc1 104299876 HMJUUOVNRAVGON-LGJNPRDNSA-N 483.380 6.525 30 40 JKEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2C#N)c(OCC)c1 108896222 LYHALPXBXJFIJJ-XMMPIXPASA-N 475.570 5.304 30 40 JKEB CC[C@@H](C)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1 143846632 IHISKFGFFPEGSQ-XIJPWPHISA-N 467.303 5.027 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)S/C1=N\c1ccccc1 208475277 AVDKOUMAOZDWSF-FONFATMFSA-N 482.049 6.222 30 40 JKEB Cc1ccc(-c2csc(NC(=O)CSc3ccccc3/N=C/c3cccnc3Cl)n2)cc1 215722819 KBHQUUCZBHLEIN-UVHMKAGCSA-N 479.030 6.648 30 40 JKEB C=CCOC(=O)c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1 226340032 CEGPLGUTWXDAAF-UHFFFAOYSA-N 460.549 5.787 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cccc(F)c1)[C@H]2c1ccccc1 253571590 PEDNZQCGPVGFNA-NDEPHWFRSA-N 469.560 6.081 30 40 JKEB Cc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(C)n1-c1ccc(F)cc1 408589219 LACAHKNVGVRCFJ-OOKUNRFTSA-N 489.550 5.459 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(C)cc1 408592566 MPALEIJEAQWYQF-DHRITJCHSA-N 485.334 5.804 30 40 JKEB C=CCN(c1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1)S(C)(=O)=O 408619862 OATOEJJLTCWYMS-UHFFFAOYSA-N 464.631 5.359 30 40 JKEB C=CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408803553 QKMNTEFSCKMNLB-GLJYNJNUSA-N 463.623 6.314 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(F)cc1 408855226 DOILKIDMFMKWSI-PCLIKHOPSA-N 484.527 5.416 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S/C1=N\c1ccccc1 408857534 KIPBLJNOSALBDO-WABFXLOQSA-N 486.593 6.828 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1OCC 408862877 JASMHEMLKPCXIQ-ODLFYWEKSA-N 477.369 5.304 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCc1ccccc1Cl 408885813 BFNPTDXHYYWTKZ-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(C)cc1 408909790 FANXKXZPGRDDNK-CEUUGAFHSA-N 481.621 6.848 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3cccc(C)c3)c3ccccc23)S/C1=N\c1c(C)cccc1C 408914847 XZWVHYOJXHBECN-HISVNAGMSA-N 493.676 7.547 30 40 JKEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 408917234 PNLGFPDKDRVBBL-RGVLZGJSSA-N 462.354 5.641 30 40 JKEB C=CCOc1c(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc([N+](=O)[O-])cc1OC 409083812 VSQVEGVPVDGARI-MZJWZYIUSA-N 495.557 5.382 30 40 JKEB O=C(COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1)N1CCCC1 409173806 KKJVAQYBEOOWTF-LCOAIJAZSA-N 489.641 5.625 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1cccc2ccccc12 409201970 PHURQRJPSJAFDX-UXHLAJHPSA-N 488.425 7.893 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)o2)c(C)c1 409235222 OFDXLKJYMKBGFQ-CIAFOILYSA-N 466.946 5.895 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)Nc2ccccc2)cc1 409268859 BQLLVCFXZYKDTI-UHFFFAOYSA-N 498.623 5.677 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(N2CCCC2)cc1 409279907 ADYFFBLFVTXBOF-UHFFFAOYSA-N 468.944 5.946 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1F 409285462 XHANNXSCINGQLT-UHFFFAOYSA-N 453.315 5.094 30 40 JKEB Cc1cc(/C=N/c2cccc(Br)c2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409384832 FCDMNKBDJLBCQT-WYMPLXKRSA-N 457.393 6.246 30 40 JKEB CCOC(=O)[C@H](C)n1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409404674 QOCBDRWCGQVFDZ-IBGZPJMESA-N 464.525 5.025 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCc2ccccc2)cc1 1531230153 PFXNVVCJVVKEGV-GBYSFBBLSA-N 490.401 6.134 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCCC2)o1 1531333347 HLMCUUPPEIEXMR-FYHAJLKWSA-N 471.399 5.528 30 40 JKEB CN1CCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1 4044900 OZPHOUWOQGNFCA-LJAQVGFWSA-N 496.611 5.809 30 40 JKEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(Cl)c(Cl)c1 8384971 RZQGRUQSFDGOOY-PHFYZZCHSA-N 491.227 6.280 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 8816907 ZOIYKWPVGXUJKR-XMMPIXPASA-N 485.024 5.357 30 40 JKEB CCCOc1ccc(C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3o2)cc1 8871767 KSHAWYIGDMOTOE-RGEXLXHISA-N 452.337 7.347 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@@H]1c1ccc(CC)cc1 9427253 YGTIEDSCQYYVES-HSZRJFAPSA-N 460.603 5.459 30 40 JKEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 12469187 KZMLCBUUCYESCO-LAJDHHRJSA-N 488.343 5.488 30 40 JKEB Cc1cccc(C)c1/N=c1\scc(-c2cc3ccccc3o2)n1/N=C/c1cccc(C(F)(F)F)c1 12601321 BFHKRFLXBWAWMI-BLAUQRHPSA-N 491.538 7.713 30 40 JKEB C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1C 12893789 ZFWIFCPJMMRPKX-QGZVFWFLSA-N 458.558 5.136 30 40 JKEB biogenic C=C(C)CSc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)s1 13019457 WFMWXEVIUWGGRB-KRWDZBQOSA-N 491.063 5.923 30 40 JKEB COc1cc([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567962 BTFOQKDIOQNERT-OAHLLOKOSA-N 459.901 5.033 30 40 JKEB C1=C(Sc2ccccc2)/C(=N/C2CCCCC2)C=C2C1=N[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23 13739419 DRIFNVWYJUSRAJ-FIUSRYAKSA-N 483.725 8.209 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCC)C2=O)cc1 13800322 NDINOHJXMGLTSW-MOHJPFBDSA-N 489.666 6.496 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)c2C#N)C1 14271488 XUGVVFIASXFJBU-LLVKDONJSA-N 466.459 6.204 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCC2)c1O 16688131 YRTMYLBPGLPNMH-WSDLNYQXSA-N 468.189 5.667 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 16741796 BXVATWAQSQEYEQ-GKVSMKOHSA-N 471.553 5.679 30 40 JKEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2Cc2ccc(F)cc2)cc1 18177596 KFQMDZLJPYPBLR-HZVWYJMBSA-N 491.588 5.612 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(Cc1ccccc1)=NC2(C(F)(F)F)C(F)(F)F 20439230 GXUSFNWKFPBNKP-UHFFFAOYSA-N 494.479 6.650 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3ccc4cc(Br)ccc43)c2C#N)C1 32124693 OSECZDRHRFPJGA-HNNXBMFYSA-N 470.436 6.127 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc(C)cc2)cc1 35165285 YTTWEQQPFKEFKB-HHHXNRCGSA-N 496.563 5.315 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(OC)c4O)c3)nc2c1 38180020 VACSTMDXPYOUAA-PJAVDKHJSA-N 479.374 7.236 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1OCc1ccccc1 59193726 RHPPNZDXNWLJCZ-CCVNUDIWSA-N 498.435 7.541 30 40 JKEB COc1ccccc1-c1nn(-c2ccccc2)cc1/C=N/Nc1c(Cl)cc(Cl)cc1Cl 83982703 PHZYLVSLCLHFMN-UVHMKAGCSA-N 471.775 6.954 30 40 JKEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1C 96471382 MENCWTOGENZPKM-UUYOSTAYSA-N 457.511 5.110 30 40 JKEB 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 100042991 QGWDYPREORDRIT-YXXYKNAPSA-N 468.678 6.621 30 40 JKEB biogenic,in-vitro CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(CCC#N)nc1-c1ccc(Br)cc1 100148359 WFGWQVBDVCGDQG-KGENOOAVSA-N 460.335 5.032 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102882196 VHLJQSVLTABINS-AYWGPLOBSA-N 490.531 6.324 30 40 JKEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102931714 YFMXUHMWRLITEH-SBXHHDGASA-N 494.519 5.326 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2/SC(Nc3ccccc3)=NC2=O)cc1OC 108359852 ATNRIDSHMOGABQ-OQKWZONESA-N 473.038 7.170 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@]12C 118918223 XLWMRUYWHMZZTI-VPFIOQRTSA-N 482.690 5.905 30 40 JKEB N#C[C@H]1c2ccccc2O[C@H](c2ccccc2O)N1c1ccc(I)cc1 225621530 OGLXUDHWPQQVJF-GHTZIAJQSA-N 454.267 5.159 30 40 JKEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 408560546 KEWNTVYHDIKEBN-UHFFFAOYSA-N 499.706 6.148 30 40 JKEB Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1 408691935 YSONNMLBJLPJMF-WUXMJOGZSA-N 452.304 6.141 30 40 JKEB COc1ccccc1C(=O)Nc1ccc(Cc2cc[n+](CC(=O)c3ccc(Cl)cc3)cc2)cc1 408718653 PXGWPOGNTVFFND-UHFFFAOYSA-O 471.964 5.362 30 40 JKEB CCCCOc1ccc(/C=N/c2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408722473 JHIKZEFEEHARTC-OVVQPSECSA-N 457.555 7.315 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 408818853 YOMWBDWRDQOTLO-QNKGDIEWSA-N 452.513 7.401 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)cc1 408856698 KRKBQNQKTJXHBA-NTFVMDSBSA-N 470.550 6.588 30 40 JKEB Cc1ccc(Sc2oc(/C=N\c3cccc(I)c3)cc2Br)cc1 408915792 YRMQQVORAXCIFZ-NHDPSOOVSA-N 498.183 6.857 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N/c2ccc(N3CCCCC3)cc2)N(CC)C1=O 408930244 UNTAROCIDHDVDB-FXGFORCWSA-N 485.653 6.853 30 40 JKEB COc1cc(/C=N\N(c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 409021064 XLOOWXYTYPPHLY-COEJQBHMSA-N 465.553 6.193 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409081897 QSMCLRFZKNVEBC-UNOMPAQXSA-N 468.734 6.026 30 40 JKEB O=C1/C(=C\c2ccccc2OCc2ccccc2Cl)S/C(=N\c2ccccc2)N1c1ccccc1 409084551 PQFGBDNLASWRGC-BXZFMNKHSA-N 497.019 7.728 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 409086936 SCASQBJXNSXYRO-GTRXGASASA-N 482.605 6.797 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)o1 409089201 HYWJBPKNDPNNOK-MWLSYYOVSA-N 455.539 6.032 30 40 JKEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 409098344 PWOXJAVNOYTIMH-BEAUZRKQSA-N 491.352 5.042 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1Cl 409100816 WYWRNOBQAXNTPS-CNHKJKLMSA-N 450.501 5.472 30 40 JKEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1Cl 409196285 VIMIUGJUXFUFAF-DAXSKMNVSA-N 460.704 5.241 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1C[C@@H]1CCCO1 409206246 NIOXBKZCIWXSNZ-PNIHAXPCSA-N 463.647 6.221 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccc(Cl)cc2)C2=C1CCCC2=O 409219809 VFLPZEIRJHYQFF-UHFFFAOYSA-N 490.987 5.401 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)c(C)c1 409266532 ZPGMMPRHURLGIN-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 409348033 OKWHOYDFHBGIFZ-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 409360144 LOESGEITUPVRQN-UHFFFAOYSA-N 473.067 5.899 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409362672 SHBHLKLCTCDXHY-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C 504415949 DKOKIPCDIIUAMV-SPMMOKNHSA-N 498.836 10.198 30 40 JKEB FC(F)(O[C@@](F)(Cl)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccccc1 670431619 OBTYBFSLVPTXCB-GFCCVEGCSA-N 495.062 6.987 30 40 JKEB CCOC(=O)c1sc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c(C#N)c1C 2409017 GIHRVMGBAUYGPG-UHFFFAOYSA-N 458.495 5.131 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5C)nc4c32)cc1 2419231 RMFYNWJPCSAEMH-XMMPIXPASA-N 496.567 5.188 30 40 JKEB Cc1cccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3O)nc12 3114186 NFZRXPSUDWAHCS-YSURURNPSA-N 457.711 6.381 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc4ncccc4c3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21 4109171 FICONBBUQLCARZ-CNPBBGJZSA-N 482.590 6.119 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/NCc3ccccc3Cl)cc2Br)cc1 8811333 LFXKXFRAUKRXIN-WYMPLXKRSA-N 474.742 5.713 30 40 JKEB COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)cc1OC 8856268 ZAZYRSDPAJXQGP-UHFFFAOYSA-N 484.552 6.419 30 40 JKEB biogenic,in-vitro CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccs1 9057789 IXPOBCVUTCJUTR-WRONEBCDSA-N 488.628 7.368 30 40 JKEB C=CCn1c(SCC(=O)[C@H](C#N)c2ccccc2)nc2scc(-c3ccc(C)cc3)c2c1=O 9164951 UCFQPLDIFIWDFB-HXUWFJFHSA-N 471.607 5.588 30 40 JKEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 9272196 MZPNJSQCPBKKPJ-RUZDIDTESA-N 474.532 5.342 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1 9353322 WNJSPXHCVBTRFX-SFHVURJKSA-N 481.486 5.188 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9354092 SKNLQBZSCNXVPH-QYBDOPJKSA-N 453.538 5.351 30 40 JKEB CC(C)(C)c1cc(/C=N/Nc2cccc3cccnc23)c(O)c(/C=N/Nc2cccc3cccnc23)c1 9426233 KSSJHKCNFDSAIJ-XNSDDFDOSA-N 488.595 6.678 30 40 JKEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(OC)cc4)nn32)cc1OC 9731764 RRIXCAWTHZAGFK-DEOSSOPVSA-N 474.561 5.019 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1 9960356 SZWGVFNAFYLWQE-KKMKTNMSSA-N 497.393 5.216 30 40 JKEB N=C1S[C@H](/C(=N/c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)N1c1ccc(Cl)cc1 16478204 QPVVBGYBWRXTIT-GTQKZHHGSA-N 468.025 7.759 30 40 JKEB O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1 16480917 PERSXEAPAYSLHO-BUVRLJJBSA-N 454.324 5.185 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccc(C)c(C)c4)N(C)C3=O)o2)c1 16687918 MWWRZIRMALGKOU-CMNMZUORSA-N 460.555 5.974 30 40 JKEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccc(Br)cc3)S2(=O)=O)cc1 20575676 SKNLVDICIVPKRA-UNOMPAQXSA-N 489.416 5.305 30 40 JKEB COc1ccc(-c2nc(NCc3cn(-c4ccccc4)nc3-c3ccccc3)nc(O)c2C#N)cc1 40129999 DYGYZISYSLIGCH-UHFFFAOYSA-N 474.524 5.194 30 40 JKEB C=CCOc1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(OCC=C)cc2)cc1 59435452 VPHBAKSBMZJVSA-INFHVPRLSA-N 467.569 5.193 30 40 JKEB O=C1/C(=C/c2c(Cl)cccc2Cl)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 59484851 WVPSHNADPNOPCD-XRKKSIEBSA-N 453.394 6.666 30 40 JKEB Fc1ccc(/C=N/c2ccc3nc(S[C@H](c4ccccc4)c4ccc(Cl)cc4)sc3c2)cc1 100413573 WMOQKROGWXPCID-FYFIDXDESA-N 489.040 8.721 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102499112 REOLICKNHBERAG-MRJHHRETSA-N 489.484 5.278 30 40 JKEB CN(C)C(=S)/N=C1\SC(=N/c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103711567 MPICYEOTAFJEMR-YKAONIRCSA-N 488.598 5.811 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc2cccc(OC)c2o1 108076076 XECJJNDKZCRTTQ-UHFFFAOYSA-N 489.384 5.924 30 40 JKEB O=C1/C(=C/c2ccccc2Cl)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 408533831 SKLLVWRRKNCXMK-KZPCVOCJSA-N 459.785 7.455 30 40 JKEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(OC)c1 408720874 GRVYVTVUPMMMEQ-ZEHKLFRWSA-N 457.599 6.350 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408794751 SVNZOOUQHWLKEV-AREMUKBSSA-N 494.978 6.084 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408814843 GOWSYZAEKQUNOR-ZDLGFXPLSA-N 459.310 5.843 30 40 JKEB CC(C)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408855169 CWHKKBRQLQUDEW-WEDAVAPLSA-N 498.692 8.057 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 408867922 KQYVPMQONJZDPN-JAIQZWGSSA-N 459.354 6.462 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1c(C)cccc1C 408906395 BGWCKROCFBRYFB-SLHJDRLVSA-N 460.353 5.598 30 40 JKEB C=CCc1cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc(OCC)c1OCC 408949342 BEOLGCWOONYIAP-CJLVFECKSA-N 452.576 5.503 30 40 JKEB CCOc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Cl 408960384 FKXOSXQALNABHN-RIYZIHGNSA-N 462.185 6.591 30 40 JKEB Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(C(C)(C)C)cc1 408965879 JPFVZYGCEUPTGI-VEILYXNESA-N 459.615 5.857 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc([N+](=O)[O-])cc3)sc3c2CCCCCC3)c1 409012948 JIYKYMJXGSVOGH-JVWAILMASA-N 461.587 6.935 30 40 JKEB CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 409040243 FYYNDYPGGRITBR-UHFFFAOYSA-N 476.444 6.708 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OCCC 409074843 SLZLGFIVFILBRU-UHFFFAOYSA-N 493.600 5.101 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(OCC(=O)O)c(Br)c3)c2C#N)C1 409077108 CPGORLPTFMYYSX-MVUDBPPZSA-N 475.408 5.747 30 40 JKEB O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)S/C(=N\c2ccccc2)N1c1ccccc1 409087264 SOUHYRKCYWJRSM-BOTKPODPSA-N 480.564 7.213 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409217407 UITJCZHZPLCZQV-CCVNUDIWSA-N 471.384 6.777 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O 409245464 UCAREORSDWCYGZ-NZBRJTSWSA-N 477.630 5.469 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409290867 VIKWCKAZGGJWLZ-QGZVFWFLSA-N 482.496 5.777 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409305213 MFUITOXGDRTCGY-UHFFFAOYSA-N 488.813 6.141 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)C 409314112 FEXFSOMNHLARNJ-UHFFFAOYSA-N 485.426 5.237 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409314180 FCNYQIJRTCNXRZ-HOTGVXAUSA-N 486.410 5.741 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(OCC)cc1 409318706 XTZJFFYVVPQZQV-UHFFFAOYSA-N 479.378 5.183 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409403577 MTNBRSILDNWKQB-UHFFFAOYSA-N 450.325 5.817 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccs2)cc1OC 870739 KYNSYPWNZAXRMM-DWXRJYCRSA-N 481.614 5.326 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccccc1I)c1c(ccc3ncccc13)N2 1078206 KAUQWZKYRUUTHE-OAQYLSRUSA-N 452.295 5.404 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1cccc2ccccc12 1092919 CGYPQAIRYNVINU-TWKHWXDSSA-N 452.554 6.015 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 3066650 JJOBHQGJTBMWMJ-YCPBAFNGSA-N 452.124 7.565 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)c(OC(=O)c4ccc(C)cc4)c3)S2)cc1 8399523 SZXIZLKIGVYECF-HAHDFKILSA-N 474.538 5.123 30 40 JKEB CC[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N)C(=O)Nc1ccccc1C#N 8416687 BTOKMSKMCRPYEI-MUUNZHRXSA-N 488.616 6.977 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1 8763958 QPHFJBGAYBWYQO-UHFFFAOYSA-N 495.604 6.344 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S/C1=N\c1ccccc1 9311538 PONXSUPXPQRWOU-BDOZFWBASA-N 488.565 5.214 30 40 JKEB CCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 9380753 PNJDJUGDKNSROB-NDEPHWFRSA-N 466.581 6.542 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2cccc(Cl)c2)cc1 9546502 MKRFUQHDJLLBJJ-HFJWLAOPSA-N 455.945 6.114 30 40 JKEB Cn1/c(=N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)sc2ccccc21 12570354 IKBGCWNCFYBXQF-COAHKADWSA-N 479.605 6.333 30 40 JKEB COC(=O)c1ccc(COc2ccccc2/C=N/N(Cc2ccccc2)c2ccccc2)cc1 12652450 COWAZYMGZKUDGL-TWKHWXDSSA-N 450.538 6.093 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2cc(C)cc(C)c2)SC1=S 13893078 FXBIJBZKVOXAQS-NDENLUEZSA-N 494.465 6.455 30 40 JKEB CCOC(=O)[C@]1(C)C(=N/Nc2ccccc2)/C(=N/c2ccc(C)cc2)C(=O)N1c1ccc(Cl)cc1 15318990 IHLBMMRBCWVJPC-IIZZZGEYSA-N 488.975 5.558 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(Cl)cc1 20229331 FNCLJUXRLZYYNC-JOCHJYFZSA-N 491.415 5.312 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 27023706 VRAWRPQQRSANTI-IBGZPJMESA-N 459.716 5.825 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cc(Br)ccc1O 32511736 UDWJDMMLGXFQOR-FPOVZHCZSA-N 450.332 5.197 30 40 JKEB CCOc1ccc(N2C=C(C(=O)c3ccc(CC)cc3)S(=O)(=O)c3cc(F)ccc32)cc1 32950862 YARKHMMITYWYGU-UHFFFAOYSA-N 451.519 5.437 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 33930636 RXCFHWNLYBTDER-WTVARKITSA-N 493.575 5.546 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 35645335 XZCULNJAUDFHDV-FYJGNVAPSA-N 455.366 6.464 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(Br)cc2)cc1C 44859324 XEJBCSAVFAWNRK-QHCPKHFHSA-N 491.389 5.537 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3nc(SCc4ccccc4)sc3c2)ccc1N1CCOCC1 59483332 PZFXYTHKNIEYPZ-WGOQTCKBSA-N 490.610 6.084 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(CCCC)cc2)c2nc3ccccc3nc12 97952913 ACFVCXSUKZSXFE-UHFFFAOYSA-N 457.622 6.199 30 40 JKEB CCCCCCCCCCCCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 97954023 OIAUVAGHRLZJDQ-UHFFFAOYSA-N 492.689 6.920 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OCC(C)C)cc3)C(=O)N2C2CCCCC2)cc1 100297475 NTHWGVXJLOZEGS-FIDUNROLSA-N 492.641 6.445 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102875793 DXBDLTNNHAQFEW-HFEWCJDKSA-N 474.538 5.449 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1 102926233 QHKRHQKPYWEKKX-ASBZNUFUSA-N 464.543 5.740 30 40 JKEB Cc1ccc(C)c(/N=C2\S/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)N2Cc2cccs2)c1 105283902 UFLHNHMSLMACBV-HZHQRTMQSA-N 473.450 7.476 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC 408530796 NLHUAVCTYXNPIS-PDGQHHTCSA-N 491.794 5.405 30 40 JKEB COc1c(Br)cc(Br)cc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O 408533421 QWVXQJHSFVQEHA-NVNXTCNLSA-N 482.197 5.420 30 40 JKEB CCOc1cc(COc2c(Cl)cc(/C=N\O)cc2OCC)ccc1OCc1ccccc1 408541464 ZPTYFUDKZIALPN-DICXZTSXSA-N 455.938 6.104 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1Cl 408576677 YOLCXNVIFGFWAG-UHFFFAOYSA-N 461.901 5.219 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(OCC)cc1 408656596 FVANKPBHSKAGMF-UHFFFAOYSA-N 496.648 6.740 30 40 JKEB O=C(O/N=C(/Cc1ccc([N+](=O)[O-])cc1)c1ccccc1)C(c1ccccc1)c1ccccc1 408722567 KTSCTTYOBQKUEO-WCTVFOPTSA-N 450.494 5.917 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2)cc1 408761565 GTDLHXQEXAMRFT-STZFKDTASA-N 464.930 5.459 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3c(OCC)ccc4ccc(OCC)cc34)S2)cc1 408787852 AGUQVDRLYHDHGY-JLPGSUDCSA-N 462.571 5.928 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1c(C)n(Cc2ccccc2)c2ccccc12 408799400 ZDARTDAEJNZFPB-MHZLTWQESA-N 474.560 5.739 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC 408821236 FBEZKSWYQFXJAW-UNOMPAQXSA-N 460.349 5.654 30 40 JKEB O=C1/C(=C\c2cccc(Br)c2)S/C(=N\c2ccccc2)N1CCc1ccccc1 408905809 FAWXDSVRYBZPPM-GVPYCIPCSA-N 463.400 6.296 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCc1cccc(C)c1 408967335 UZPZACIBFORRCT-PCLIKHOPSA-N 474.582 5.873 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1C#N 409012756 KLCKXQAPQQPHCA-WORIPGKHSA-N 476.598 6.099 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 409045534 PWYHBSWIYPBWEX-UHFFFAOYSA-N 468.550 5.015 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 409076887 CNSRPAMASAXZHE-DVQSINOTSA-N 475.614 7.119 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c1O 409084475 VLEGMJPEOQSSRC-QWKVUHSCSA-N 466.603 5.887 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)o2)c1 409143334 DLZNDTYMXGQZJJ-FMFFXOCNSA-N 486.527 7.673 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409293711 LMQJWHIOKKRXOC-QGZVFWFLSA-N 471.944 6.523 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1 409296300 SUOCHFSWEDPBRJ-UHFFFAOYSA-N 482.628 6.232 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(C)=O)cc2)o1 409322687 KLVSTYILAJMWJN-UHFFFAOYSA-N 492.373 5.846 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccccc1C 409358446 UEUGGVKAOJSIMH-UHFFFAOYSA-N 485.451 6.056 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)oc(-c2ccco2)c1-c1ccco1 409376152 VGENXUVHUJHIAJ-UVHMKAGCSA-N 473.828 7.243 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1Cl 409379823 ZVYBTTAFPDXTPK-PPDIBHTLSA-N 493.774 6.224 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1nnc(-c2ccccc2)s1 1026804 NAJYFDOHNPUULN-UHFFFAOYSA-N 497.527 5.888 30 40 JKEB COc1cccc(OCCn2c(C)c(/C=N/Nc3nc4ccccc4s3)c3cc(C)ccc32)c1 1838416 ZRTZFVBEAJGQGD-OGLMXYFKSA-N 470.598 6.401 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 2151138 JCBPGTLQKSFUDE-DEOSSOPVSA-N 499.954 5.912 30 40 JKEB C=CCc1ccc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(OC)c1 2300155 OBBQLZIXZPUJSB-UHFFFAOYSA-N 460.961 5.923 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 2308135 NNLDVNOZDFFTIP-UHFFFAOYSA-N 490.448 5.016 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc2c(c1)OCCO2 2665237 KFNLNEQHLKASFG-UHFFFAOYSA-N 499.592 5.456 30 40 JKEB C=CCn1c(C)cc(C(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)c1C 3288453 QAMODHYRIRLBKI-LFVJCYFKSA-N 473.573 5.790 30 40 JKEB O=[N+]([O-])c1ccc(Cn2cc(/C=N/Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc32)cc1 4106412 CHPAIFLUBFTECF-HIUVJMHLSA-N 460.362 5.739 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 8818034 OZAQKSIVTDJJDD-FQEVSTJZSA-N 480.542 5.679 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 8820907 CUQYSVKMFMVZEE-IWIPYMOSSA-N 495.000 6.218 30 40 JKEB O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821115 CCNUJETUXIMVCU-WOJGMQOQSA-N 470.304 5.509 30 40 JKEB C=C[C@@H]1C[C@]23C[C@H]([C@@H](OC(=O)C45CC6CC(CC(C6)C4)C5)c4ccnc5ccc(OC)cc45)N2CC[C@H]13 8863612 PDOFQGBTKHOAJN-JEMZJHHSSA-N 498.667 6.083 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)n1 8916274 ADGRMBCIQSGUDM-UHFFFAOYSA-N 467.909 5.777 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9067237 IANCBQKBNFILIX-XMMPIXPASA-N 482.605 6.685 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9122159 FCXMRVJUNNVINF-QFIPXVFZSA-N 474.969 6.349 30 40 JKEB O=C(O)COc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Cl 9259663 KFMBONZWYFEPGY-AUWJEWJLSA-N 457.722 5.002 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1 9264257 QOJRDPWSGANIPM-YKGWIAGDSA-N 490.559 6.503 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N1Cc1ccccc1 12402713 JERVMKAPXBYRAV-SANMLTNESA-N 484.518 5.183 30 40 JKEB O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1 12657447 PYTRNXVWUCEWPD-RMKNXTFCSA-N 459.727 5.337 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O 16688199 BEEPHMGZPUFUFP-BRJLIKDPSA-N 473.289 5.159 30 40 JKEB O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1 16952934 DSDRMJOMAMMMJE-JVWAILMASA-N 472.595 5.698 30 40 JKEB Cc1cccc(C)c1/N=C(C(=N\c1c(C)cccc1C)/N(C)c1ccccc1)\N(C)c1ccccc1 17154974 GJLCRPQDPQWQSD-IUQQBYGBSA-N 474.652 7.953 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@H]2c1cccc(O)c1 17242385 DDTSFVMDIJSLCR-FQEVSTJZSA-N 459.571 5.381 30 40 JKEB C=CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)Nc1cccc(Cl)c1Cl 35682611 MISXCFWUYCRVFK-UHFFFAOYSA-N 498.233 5.700 30 40 JKEB CCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 44858697 MTIZDDHOZCJQLU-XMMPIXPASA-N 474.536 5.331 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccccc1 83309981 TWSXLYDIPMIVOG-DSTPSKMHSA-N 455.627 7.031 30 40 JKEB C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc23)cc1 96113956 QILPNOSZYHWLSF-QHCPKHFHSA-N 486.520 5.521 30 40 JKEB biogenic C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N/c1ccccc1 100062703 AROZFEDTDPEDSO-DIRPYQRSSA-N 465.372 6.499 30 40 JKEB CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC 100307561 BLCUZCCTSBVFSV-OAPYJULQSA-N 490.945 13.676 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)cc1 102485004 IUIAKSBFACFAJF-MRJHHRETSA-N 455.407 5.779 30 40 JKEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102643169 ARMNLCNGJIXLCO-FGEDTZIGSA-N 497.591 5.811 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102877707 DVBKZBDKTUBJBV-HOGKFDNTSA-N 490.606 6.116 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1 102896426 RHTFFTNUOGSCHQ-MOBKVPTQSA-N 491.415 5.154 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 102925641 KSNNMKPGAHWPAR-YDJIHCHBSA-N 496.997 6.036 30 40 JKEB C#C[C@@H]1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC2=C4C[C@@](C)(CO)CC[C@]4(C)CC[C@]23C)C(C)(C)[C@@H]1O 105365584 ZZCNSZHRBUQFSV-MLNAQXOZSA-N 464.734 6.921 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1OCC 106897462 WEIUBZQILONRIZ-RRMQHPPMSA-N 479.664 5.889 30 40 JKEB C[C@@H]1CCc2c(C#N)c(C(C#N)(C#N)CC(=O)c3ccc(Cl)cc3)nc(-c3ccccc3)c2C1 170622731 ACNWMHSBUGYFDH-GOSISDBHSA-N 464.956 5.956 30 40 JKEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 408592202 LQFQIAWCFCBVJK-OCSSWDANSA-N 480.524 6.004 30 40 JKEB CCCCCCCCNC(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 408735630 UQIRYQXMWVSTCJ-UHFFFAOYSA-N 468.670 7.611 30 40 JKEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C(=O)N1C 408928676 DDPZKTHWGHMKMY-GWVBHJPQSA-N 451.773 5.213 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(N(C)C)cc1 408959616 BZULDDDAXFOLAI-MMKHHPBPSA-N 459.619 5.233 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 408982991 KGJYZTZLBNFPLM-JDLIOFPUSA-N 499.636 6.760 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409042726 OMSCTPTZFORSLR-UHFFFAOYSA-N 476.356 5.056 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccc(F)cc1 409050482 WKIVRUHPHWVFAF-JNNAGZRYSA-N 490.778 6.171 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(C(C)C)c(OCC)cc2C)C1=O 409053304 OEHXGIHTHPQMLO-HAHDFKILSA-N 493.625 5.687 30 40 JKEB COc1ccc(/C=N/c2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1[N+](=O)[O-] 409054901 HDUMCJIMCZDOCX-ZVBGSRNCSA-N 460.309 5.153 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409073441 YXGWPWNCYFUVSQ-KOEQRZSOSA-N 496.563 5.368 30 40 JKEB C=CCOc1c(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc([N+](=O)[O-])cc1OC 409082474 SQUFDZMNHADCNA-JAYSCUBMSA-N 453.564 6.003 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1ccc(Cl)cc1 409092239 UISKZGRGNDUFFS-YNJVHSRFSA-N 497.447 7.586 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)S/C1=N/c1ccc(Cl)cc1 409092985 YIXRFSJJKIVCFL-YNJVHSRFSA-N 480.992 7.072 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(OCc2ccccc2)c(Br)c1 409104624 KILDVCHTINHVSB-RPPGKUMJSA-N 494.267 6.401 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1F 409106028 MDGONKPSGAYHJZ-VFLNYLIXSA-N 470.426 6.510 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OCC)c1OCc1ccccc1 409116368 UXOBMVWIZCQTBN-UHFFFAOYSA-N 465.593 7.797 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409210729 MFAUALBJEMLPET-CVKSISIWSA-N 483.362 5.625 30 40 JKEB CC(C)/N=C1\S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1C(C)C 409216915 MJKJGELFDONVIS-KQSCOELBSA-N 478.368 5.706 30 40 JKEB CC[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409280222 JWMXRRDEEYPGJQ-OAHLLOKOSA-N 464.363 5.680 30 40 JKEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 409320043 BEBHQOXSIOXKAB-GFCCVEGCSA-N 478.774 5.312 30 40 JKEB CC(C)(C)Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404557 PYOACGDSBQTPCO-UHFFFAOYSA-N 476.374 5.886 30 40 JKEB CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)C)c1N=C(c1ccccc1)c1ccccc1 2049305450 BTVFDHLTURTLIF-UHFFFAOYSA-N 467.462 7.402 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 639198 BKDCSRLJZMDWNG-QHCPKHFHSA-N 497.975 5.172 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)sc2c1CCCC2 866482 DXUYVTSSAWCGAQ-PBHICJAKSA-N 477.537 5.669 30 40 JKEB COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OCc1ccccc1 2057219 LCNFSOHOFTZMHX-HKBQPEDESA-N 461.561 7.101 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1cccc3ccccc13)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 2258850 DNBVJFSAISCMHA-UHFFFAOYSA-N 475.632 7.730 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)c1 2392456 QWLIRKVQHNWIDX-IBBHUPRXSA-N 473.540 5.399 30 40 JKEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Br)cc5)nc4c3)o2)c1 3144736 XXVKDQLVTYWWLN-VULFUBBASA-N 488.297 7.176 30 40 JKEB O=C(C[C@@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8385363 NXKWQIDROBYMPS-INIZCTEOSA-N 474.936 5.375 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 8451026 YJMDMXPPWMIPBG-UHFFFAOYSA-N 485.678 6.526 30 40 JKEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821093 AZAJFKRTPRFWTK-VCHYOVAHSA-N 493.850 6.419 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(Br)c1)c1ccco1 9043240 XXXHOULYSRSLEN-GOSISDBHSA-N 499.317 5.574 30 40 JKEB O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 9047550 QBXBDNPTXIWDCG-LMKPGGDOSA-N 460.869 5.442 30 40 JKEB C=CCc1ccccc1OCCOc1ccccc1/C=C1\SC(=S)N(c2ccccc2)C1=O 9553518 DXUATOCRFDTFBK-PLRJNAJWSA-N 473.619 6.279 30 40 JKEB CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1 11690603 BSJHHPPTBFGIDA-BYEYKRMRSA-N 451.636 5.933 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c1OC 11869773 ZONHQJVANWRJGM-JJFYIABZSA-N 457.309 6.206 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3ccccc32)c1 12680804 SVTJFFOFDDOOIN-UHFFFAOYSA-N 487.408 5.578 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccccc1 12799570 AOXMCRPSFYYDGK-UHFFFAOYSA-N 454.964 5.644 30 40 JKEB Cc1cc2cc3c(nc2cc1C)S/C(=N/C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 13562196 BSTKHKMPCOSFCX-CWHMERMBSA-N 461.587 5.223 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O 13614636 FUEPIRKBOKHUFN-PWKIUMOWSA-N 460.515 5.068 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 13898838 ALTITSMYIDJCDO-UHFFFAOYSA-N 495.453 5.584 30 40 JKEB Cc1ccc(CSc2nc(=O)c3c([nH]2)NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2cccs2)cc1 17041780 YUXGWEMJKWYGDD-FQEVSTJZSA-N 463.628 5.633 30 40 JKEB Clc1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)c(Cl)c1 17299748 DSXWXGIVOXEDKP-PHFOKCFHSA-N 497.469 8.622 30 40 JKEB Cc1ccnc(-n2c(C)cc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)c1 18255117 KSTLNILREMFONH-WOJGMQOQSA-N 457.386 5.996 30 40 JKEB O=C1N/C(=N/C2CCCC2)S/C1=C\c1cc(Br)ccc1OCc1ccccc1 21190805 JUYNTTFZUAPYMD-MOSHPQCFSA-N 457.393 5.531 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 32789543 CDEIJSVCHBDKOI-UHFFFAOYSA-N 467.809 5.746 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(Br)cc3)c3ccccc3S2(=O)=O)cc1 32984174 XEXWDSBTFOQYTI-UHFFFAOYSA-N 454.345 5.407 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCC[C@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@@H]12 38917999 RFDKIHZDUCQJAN-LYKZKPGYSA-N 495.704 5.816 30 40 JKEB CCCCCCCCCCCn1c([C@@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 97954397 QNTFDUGUBNGTTO-HSZRJFAPSA-N 461.650 7.096 30 40 JKEB Cc1ccc([C@H]2CC(=O)C(C(=S)Nc3ccc(Cl)cc3C)=C(NCc3ccco3)C2)cc1 100150273 HYCFGLLDQFNNSC-LJQANCHMSA-N 465.018 6.480 30 40 JKEB CC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 100933809 XTPDXCIYVHHMOJ-CNDSNSFTSA-N 477.977 5.109 30 40 JKEB N#Cc1ccccc1NC(=O)[C@H]1SC(Nc2ccccc2)=C(C(=O)Nc2ccc(Cl)cc2)C1=N 101886055 QKSRFKFARBTTIZ-QFIPXVFZSA-N 487.972 5.248 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1 102368584 RQQJKTBBXJEGFN-HOGKFDNTSA-N 493.357 5.258 30 40 JKEB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CO/N=C/C2=CC[C@H]3C[C@H]2C3(C)C)cc1 103008022 TXUBNGDDHQJCQT-SIUDAUERSA-N 457.574 5.368 30 40 JKEB O=[N+]([O-])c1cccc(-c2oc(/C=N\c3ccccc3)c([N+](=O)[O-])c2-c2cccc([N+](=O)[O-])c2)c1 104291503 PWDOPJADXPHLAH-OYKKKHCWSA-N 458.386 6.089 30 40 JKEB CSc1ccccc1/N=C1\C(=O)N(CN2CCC(Cc3ccccc3)CC2)c2ccccc21 140485260 RJMIDEHTWQLHQD-OHYPFYFLSA-N 455.627 5.788 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408575261 IGQCGKSDOHNHHT-UHFFFAOYSA-N 475.928 5.527 30 40 JKEB C=CCOc1c(Br)cc(/C=N\OCc2cccc([N+](=O)[O-])c2)cc1Br 408589283 DOSRDLAFIPISNL-JMIUGGIZSA-N 470.117 5.235 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(C)C)c4ccccc34)S2)cc1Cl 408737989 HHYDWJSCMOVNPU-FMCGGJTJSA-N 450.991 6.728 30 40 JKEB COc1ccc(Br)cc1/C=C1/SC(=Nc2ccccc2Br)NC1=O 408749089 LEXAXCRKKUVTBU-OQLLNIDSSA-N 468.170 5.112 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 408793931 QXHXCTNCESNMAT-DEOSSOPVSA-N 489.930 5.800 30 40 JKEB N#Cc1ccc(COc2cccc(/C=N\c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)c2)cc1 408808924 GVPXZUIPXTXFOC-MZFJOGFUSA-N 497.664 6.891 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408853839 YDCFWUFGBVPYAM-YUMHPJSZSA-N 495.442 6.957 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2c(OCc3ccccc3F)ccc3ccccc23)c([N+](=O)[O-])c1 408934582 BJNBOHUYJRRZON-WGARJPEWSA-N 460.421 5.820 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)S2)cc1 408951168 HYJHUDXKXDBCPL-HZHRSRAPSA-N 491.544 5.134 30 40 JKEB O=C1NC(=Nc2cccc(C(=O)O)c2)S/C1=C\c1ccc(Sc2nc3ccccc3s2)o1 408991041 MKQJCHLYSDGLAA-BOPFTXTBSA-N 479.564 5.630 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(Cc4ccccc4F)c4ccccc34)c2C#N)C1 409082163 RVYHZKQPRACULS-KBSCCBJKSA-N 469.629 7.663 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C1=N/c1ccc(F)cc1 409238790 NULNOWPFTVXBMR-BUFWBFRFSA-N 450.510 6.168 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(N2CCCCC2)cc1 409291111 WJOJDJBPVVQJBW-UHFFFAOYSA-N 482.971 6.336 30 40 JKEB CC[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409308777 YKRPUBKFIISWIW-QGZVFWFLSA-N 471.944 6.523 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409333808 CZOFGNJYUSRDHO-OZGISEHISA-N 491.421 6.455 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1C 409355016 BPRDIUKIFGCJNK-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C1=O)cn2C 1082732988 LFLBYWUXEUBYRD-PXYXSCDOSA-N 481.504 5.253 30 40 JKEB Cc1ccc(Cn2c(C)c(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)cc1 1531384247 FMAFGIBABRFAJR-FMFFXOCNSA-N 482.587 6.566 30 40 JKEB O=C(COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)Nc1cccc(F)c1 1531385239 TZHLGXRRQLBQCD-FDAWAROLSA-N 492.510 5.102 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@H]2c1cccc([N+](=O)[O-])c1 959772 LMESUYPIHXLPNK-FQEVSTJZSA-N 488.569 5.583 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 1001878 UKQPJULXLBCQCY-DEOSSOPVSA-N 496.947 5.358 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1Cl)c1ccc(F)cc1 1413448 AWFVGAYCJSZGQR-DEOSSOPVSA-N 474.919 5.781 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OCC)cc1 2198552 BSOUHSNAHCDGED-UHFFFAOYSA-N 469.589 5.961 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OC)cc1 2403187 LPRLBSSVLCQCGP-UHFFFAOYSA-N 483.572 5.349 30 40 JKEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3ccc4oc(-c5ccc(F)cc5)nc4c3)cc2)c([N+](=O)[O-])c1 3087939 LPXWKOAQDALYPJ-RWPZCVJISA-N 498.426 6.993 30 40 JKEB Clc1cccc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c1 3139998 GLAAOJYBDSYBJW-FSJBWODESA-N 458.686 6.503 30 40 JKEB Clc1ccc(/C=N/OCc2cccc(CO/N=C/c3ccc(Cl)c(Cl)c3)c2)cc1Cl 3328835 FEQLHECWWLLNDK-NXMZODBASA-N 482.194 7.402 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 3372612 YISLASZMDUYDHK-LJAQVGFWSA-N 497.664 6.939 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2nc(C)cs2)ccc1Cl 3562108 XIWLATUBWPQNFG-UHFFFAOYSA-N 482.414 5.392 30 40 JKEB COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1 6136487 CPLXTJXHUUQXOC-UHFFFAOYSA-N 481.577 6.035 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc3nc(N/N=C/c4ccccc4)n(-c4ccccc4)c(=O)c23)C1 8431852 FPRHXMMPPWQUSZ-XTFCHBONSA-N 456.615 6.044 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C 8789664 PPCBNQNNGKVDBA-UATIOYCGSA-N 477.649 5.238 30 40 JKEB CCOc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 8951971 ZKKGBZFLIXBGSN-RMLRFSFXSA-N 467.554 5.428 30 40 JKEB Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)c(C)c1 9264458 MPDLLOKRKGLORI-ZVHZXABRSA-N 490.588 5.009 30 40 JKEB Fc1ccc(Cn2cc(/C=N/Nc3ncnc4scc(-c5ccccc5)c34)c3ccccc32)cc1 9293684 AWYCDWJEYGITIM-HIWRWHBISA-N 477.568 6.946 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)c2cc(OC)ccc21 9423608 DTZJUNDWYMYJMO-LGJNPRDNSA-N 489.549 5.362 30 40 JKEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)s1 9805138 JLJWLWMZRGTTGP-FYSMJZIKSA-N 472.006 5.261 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)S2)cc1 13881425 FQXRJTOIMXCACS-CPNJWEJPSA-N 456.976 6.375 30 40 JKEB Cc1ccc(COc2cccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2)cc1 14408393 VHRYBTOSADFXHQ-OURKCWMUSA-N 498.582 5.800 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(C)c4O)cc3)nc2c1 16610612 QSKGIYXYULYGAZ-PJAVDKHJSA-N 463.375 7.535 30 40 JKEB CCN(CC)c1ccc(/N=C2\C(c3ccccc3)=Nn3c2nc2cc(Cl)c(Cl)cc23)cc1 16678189 HFPULLLOZFZZTI-ZZIIXHQDSA-N 462.384 6.576 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC 16688357 MTCKJPRZOPFBFZ-BOPFTXTBSA-N 465.344 5.277 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)(C)C)cc1 20171258 GBXZLOJGMZLFIS-QHCPKHFHSA-N 452.595 5.196 30 40 JKEB Cc1cc(C)c(NC(=O)CN(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2C#N)c(C)c1 24755264 TVDACUYYIBJAAR-UHFFFAOYSA-N 468.601 5.493 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1)NC[C@@H]1CCCO1 59474857 AJGLZVBDLQBROR-HPMPDSITSA-N 490.448 5.197 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(N/N=C/c3cccc(Br)c3)nc2-c2ccccc2)cc1 59484254 BJVUMLAKHKIKFV-ZVHZXABRSA-N 479.359 6.594 30 40 JKEB C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96221476 COTCIQINRUDRTE-JOCHJYFZSA-N 454.478 5.562 30 40 JKEB biogenic CCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 100494978 SHEAHHZAOVFJEM-UHFFFAOYSA-N 471.326 6.295 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 102515182 DAOKPFGURPQGTA-CZNAVJSXSA-N 487.600 5.307 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3cccc(Cl)c3)sc2c1 102529280 CWZULXFISJZUDS-PGVNHDJNSA-N 478.957 6.094 30 40 JKEB CCCCCCCCCCCCC/C=C\C[C@@H](CC(=O)O)C(=O)Nc1cccc2cnccc12 104139778 RSXOEXIRPIZBHO-XYSUMVETSA-N 466.666 7.912 30 40 JKEB CCCCCCCCCCCCC/C=C\C[C@H](CC(=O)O)C(=O)Nc1cccc2cnccc12 104139787 RSXOEXIRPIZBHO-DJKHGBOQSA-N 466.666 7.912 30 40 JKEB C=CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 225803918 FDOJOSHVOCUHAV-UHFFFAOYSA-N 487.002 5.130 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Cl)c1OCC 408789503 JSGJUTWEYDWRGL-FRYIGISESA-N 460.939 5.069 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)S1 408859526 XTPXIMKPQLCIID-UNOMPAQXSA-N 472.795 6.093 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408861026 LEDRHHVPEPMXRS-DUOPTBKHSA-N 480.633 7.035 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc(C(=O)O)c1 408931255 JCEIMZNPSKBQOC-LQKURTRISA-N 480.948 5.213 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1O 408934978 BWATZZAUYMBXGN-JDVLXGQCSA-N 489.413 7.131 30 40 JKEB COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1Br 408943306 RPASBLXTLIABHJ-VFPNWMIRSA-N 473.414 7.343 30 40 JKEB Cc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1ccc(C(C)(C)C)cc1 408968208 USYLPNHYZAFKLU-NDZAJKAJSA-N 483.637 8.202 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1Cl 409083291 NYLSAJYGTOFSJU-UTYYKHSJSA-N 471.003 5.171 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(OCC)c1OC 409180767 VKXFXVVBAIMLOL-PXLXIMEGSA-N 480.586 5.060 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409200814 JFZPISCUBHTACU-BRIQNVJBSA-N 466.676 5.995 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409213103 OLKLMOKEFSSYEG-AFUMVMLFSA-N 464.370 6.219 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/c2cc(Cl)ccc2C)c1 409216038 DKPYQUSCRGOEDV-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB COc1cc(Br)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1O 409221280 NWKLUKJXKNUDQI-VIZOYTHASA-N 453.745 5.017 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 409242890 PNLBJEIHJDVHRZ-PHSRYYMBSA-N 489.553 5.806 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1 409281434 MJIJJPNHKGGQDP-UHFFFAOYSA-N 490.401 5.918 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 409313553 CJGFOEVWAKTYIK-CYBMUJFWSA-N 473.758 5.110 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCC 409328318 RYNAQUIFQZDVLF-ZHZULCJRSA-N 470.572 5.527 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 409342134 CEDOZDXRQIAKAS-YDZHTSKRSA-N 493.009 6.205 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4ccccc4)o3)c2C#N)C1 409354763 BSBYAZOAJIQCMM-INIZCTEOSA-N 466.632 5.475 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409357871 KMMLBXVEPGTTBP-HSZRJFAPSA-N 491.661 5.247 30 40 JKEB C[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(C(=O)O)[C@@H](O)CC[C@]34C)[C@H]2[C@@H]1C 1529045337 YIMHGPSYDOGBPI-SDKUIWGJSA-N 470.694 6.269 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531203699 KZHGEDFWRHITML-VYYCAZPPSA-N 485.401 5.386 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(OC)cc1 1531229783 GGRNBPZTZBIJIZ-KSXCTLEASA-N 479.378 5.354 30 40 JKEB CN1CCc2c(sc(/N=C/c3cc(Cl)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1 1307525 VGTHVRZXPMJUFA-NUGSKGIGSA-N 485.831 5.563 30 40 JKEB CCN1C(=O)/C(=C2\S/C(=N\c3c(C)cccc3C)N(c3c(C)cccc3C)C2=O)c2ccccc21 2073893 KMUHVTRCAAQCQL-VGURSJPESA-N 481.621 6.466 30 40 JKEB CCc1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(F)cc43)C(=O)N2c2ccc(CC)cc2)cc1 2093166 SERQHDQBGMJKLW-FBPNTZIXSA-N 471.557 6.081 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cc4ccccc4cc3O)nc2c1 3116423 VYQOBCBHJLTGNM-LGJNPRDNSA-N 459.299 6.572 30 40 JKEB CCOC(=O)C1=C(C)N=C(SCc2ccc(C#N)cc2)N[C@@H]1c1c(OC)ccc2ccccc12 8451627 PGWOEBFMFKSYCL-VWLOTQADSA-N 471.582 5.491 30 40 JKEB CN1C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)S/C1=N\c1ccc(N2CCOCC2)cc1 8722739 ZTJOPTYFQIPKPQ-HZHQRTMQSA-N 497.418 5.001 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 8902821 MGCNWBZEQCPIGW-NRFANRHFSA-N 476.579 5.766 30 40 JKEB O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9052712 OSMVQSCWMNKSTM-JAIQZWGSSA-N 491.746 5.486 30 40 JKEB COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 9264410 YPKHCSOWYPCLQL-XDBZFTIUSA-N 495.535 6.487 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9312845 GXRAPAYCOIWALB-XRHLQHRESA-N 499.563 5.196 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccco2)o1 9374851 CRZQSTLAJHEAAO-AREMUKBSSA-N 483.520 5.847 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)S/C1=N\c1ccccc1 9720638 XDJZUYHIGZAAEI-XZXOCULKSA-N 485.030 6.725 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3Cl)nc(=O)c1[C@H]2c1cccnc1 9781080 HLTNWUMCXDKGIV-IBGZPJMESA-N 479.005 5.311 30 40 JKEB CCOc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 12349596 MYZMWROOWOESPA-UUOWRZLLSA-N 483.593 5.584 30 40 JKEB Cc1cc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)n2c(nc3ccccc32)c1C#N 12565584 RFAIHHBPTIXGFW-UHFFFAOYSA-N 456.615 6.645 30 40 JKEB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1cccs1 12592348 AOHITOUOGBMSJM-UHFFFAOYSA-N 481.990 5.260 30 40 JKEB Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 13128943 ZNPHSLHLRCLVOA-VWLOTQADSA-N 452.627 6.767 30 40 JKEB C=C(Br)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 13597224 ZIZRYALVFSRLBM-UHFFFAOYSA-N 454.418 6.396 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OCC)cc1OC 14010490 YNKZYVYFPIWMQZ-ZHZULCJRSA-N 498.373 5.290 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1cc2ccccc2o1 15018916 IYDWOWSIWFWCJN-UHFFFAOYSA-N 483.391 5.679 30 40 JKEB Cc1c(-c2ccc(/C=N\c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)cccc1[N+](=O)[O-] 16264888 ITJCFQCKDVGLIR-NTFVMDSBSA-N 491.613 6.917 30 40 JKEB CCCCSc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1 16639411 LJEYDLRMIZBCTA-GCUVURNUSA-N 497.708 6.958 30 40 JKEB O=C1/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)SC(=S)[C@H]1C[C@@H]1CCCO1 22532492 YDGQBJPEBBQJHC-QWUNMSCESA-N 451.588 5.998 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(C)c(Cl)c1 28615372 OIPPGSXLYGTXNS-JXAXBCJLSA-N 458.052 6.813 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 33534142 LBMGKHRGLUMANQ-HSZRJFAPSA-N 482.363 5.823 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 35973820 RJUQCBIBXYNAMX-YPXVIYJXSA-N 461.558 5.104 30 40 JKEB CCC[C@@H](NC(=O)C(=O)Nc1ccc(F)cc1C(F)(F)F)c1cccc(C(F)(F)F)c1 89949750 WCAPHQXKGZUULY-OAHLLOKOSA-N 450.354 5.459 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(S[C@H](C)C(=O)Nc4nccs4)sc3c2)c1O 100370696 DRGKSVKVFIXQMF-MIDUAYCOSA-N 470.601 5.337 30 40 JKEB C=CCNC(=O)c1c(N)n(-c2ccc(OCCCCCCCC)cc2)c2nc3ccccc3nc12 100733145 ARQFEACFEAUJGB-UHFFFAOYSA-N 471.605 5.811 30 40 JKEB CCN/C(=N\c1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 102437133 UMDMLFCOLXJBRB-MRXNPFEDSA-N 455.889 5.021 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 102883022 GBZSCGWNGTYBAZ-BUANBSPESA-N 488.540 5.687 30 40 JKEB O=C1/C(=C\c2ccccc2)C2/C(=C\c3ccccc3)C(=O)/C(=C\c3ccccc3)C2/C1=C\c1ccccc1 102941712 DHQCQYHJPBFOQY-BKOROICWSA-N 490.602 7.719 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 226693930 XPNKTTYHSSITRS-GJCKYFJJSA-N 499.394 5.502 30 40 JKEB CCn1c(N/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)nc2ccccc21 408692828 WIDGMOURFSJUSI-ZVHZXABRSA-N 483.357 5.514 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccccc2OCc2cccc(Cl)c2)S1 408857393 MIVBOBNBUZABRY-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1Br 408864363 UULPREWAIDUZRK-PVSWKLMISA-N 485.447 6.640 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OCC)c1OCc1ccc(C)cc1 408932343 VWRRABKCOIWRAN-NQTPETEBSA-N 464.631 6.013 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cccc(Br)c4)o3)S2)cc1 408954679 UNJZSWYTTCVAGT-DEDYPNTBSA-N 469.360 5.999 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)c2C)cc1 408962232 RDGCCKRSIOMAES-KOEQRZSOSA-N 474.630 5.841 30 40 JKEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccc(OCc2ccccc2)c(Br)c1 408981172 UZYWNLHIENTNNK-UHFFFAOYSA-N 456.343 6.211 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1OCc1ccccc1 409041727 VKHFPKZEMOQJHP-ULPWCQAASA-N 464.381 5.717 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409133164 ZWXRQBWLLUUVDV-HXUWFJFHSA-N 474.340 5.037 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc(Oc4nc(Cl)ncc4F)c3)c2C#N)C1 409201551 MJXQDRJKLVMGNF-GMUGERAYSA-N 468.985 6.896 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 409203065 UXUNMHAGEQGRQC-KBKYJPHKSA-N 455.168 7.638 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCC(=O)Nc1ccccc1 409203845 ZDLFPWLRUAFLIU-LGJNPRDNSA-N 487.781 6.188 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1 409218459 VIVKRXAFKBUGHG-AFUMVMLFSA-N 454.320 5.876 30 40 JKEB C=CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409275257 IDMKROHLJWZBTR-UHFFFAOYSA-N 485.927 5.919 30 40 JKEB C#CCn1c(C)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409293765 ZUGHZGJOQBMPSI-UHFFFAOYSA-N 456.505 5.588 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCCC2)cc1F 409302892 GYGGBHASPFEMJJ-UHFFFAOYSA-N 452.489 5.431 30 40 JKEB COc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409304702 KQMGYAGCXVGDGW-UHFFFAOYSA-N 454.574 5.743 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Br)c(Cl)c3)c3ccccc32)o1 409389205 APIBZWDAFXEURD-OPEKNORGSA-N 471.738 6.236 30 40 JKEB Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C 409405165 MTSDTXKUUINTLW-UHFFFAOYSA-N 476.536 5.360 30 40 JKEB C/C(=C\C(=O)[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@]1(O)CC3)C(C)(C)O 618005562 BUHGQCWMNSHDMH-BRRFICTGSA-N 472.710 5.744 30 40 JKEB biogenic,in-vitro Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(O)=NC2=S)cc1Cl 686751 NTWUDPIXMWGWNU-SRZZPIQSSA-N 474.973 5.599 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([C@@H](C)CC)cc1 2339371 NLTAOLPUPBOPRB-KRWDZBQOSA-N 471.026 5.941 30 40 JKEB Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1 2412850 ZORZSMWHKGOHRT-QHCPKHFHSA-N 480.568 5.488 30 40 JKEB COc1ccc(Br)c(/C=N/c2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)c1O 3032483 KPJUFWNKFCXQFR-OPEKNORGSA-N 467.319 6.045 30 40 JKEB Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c(O)c1Br 3083411 XLVXFWRSTJUAAK-KIBLKLHPSA-N 487.806 7.158 30 40 JKEB C=CCn1c(SCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)nc2sc3c(c2c1=O)CCCC3 3247629 HNRZYVPDICKEMB-ZIFCJYIRSA-N 474.692 5.619 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1)NC1CCCCC1 3663952 NUGGMFVUXOIVBF-BRJLIKDPSA-N 462.015 6.380 30 40 JKEB CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4043937 YRSVJHUGLSDJSY-SANMLTNESA-N 464.650 6.013 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 8440808 JBMABFKKGQDKFN-HSZRJFAPSA-N 465.933 5.890 30 40 JKEB Cc1cccc(C)c1/N=C1\NC(=S)N(c2ccc(Br)cc2)C12CCC(C)CC2 8442349 SSZAQAAWSSBPKP-UHFFFAOYSA-N 456.453 6.440 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8739086 QYHVYZQASXHUMS-RUZDIDTESA-N 456.542 5.382 30 40 JKEB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 8818451 NMISTYJUPSKBEZ-XODNFHPESA-N 481.387 5.418 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(OC)cc3)sc2c1 8987902 XBOLZBYSHNEOON-QFIPXVFZSA-N 490.537 5.388 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)cc1 9272742 PDVSCKUFODYRJR-QFIPXVFZSA-N 462.343 5.849 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1C1CCCCC1 9284710 RVOBDQCNOLATKR-UHFFFAOYSA-N 469.489 5.170 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Br)cc3)ccc2O1 9324672 YRPJLPAOBXMXFF-CWTRNNRKSA-N 497.370 5.012 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 9380390 JNGHVPHBVWOMGL-RUZDIDTESA-N 490.987 5.857 30 40 JKEB COc1cc(C(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc(OC)c1OC 9422733 QWZNHEWEOKWAQG-OEAKJJBVSA-N 499.519 5.348 30 40 JKEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1 9846399 JKEYGRPQJGZPLP-HZYJKNPPSA-N 469.563 5.056 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(C3CCCCC3)C2=O)cc(OCC)c1O 12465210 HMJCDYPPHRUOLD-NPLUKTODSA-N 490.669 7.019 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(Cl)cc1 12652298 NMCGRKVSDVXERR-DWXRJYCRSA-N 475.976 6.427 30 40 JKEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCc1cccc(Cl)c1 14395451 WIGABJFDBIDLAY-UHFFFAOYSA-N 450.789 5.751 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20229370 WSLSDGWKCUGIBB-XMMPIXPASA-N 485.024 5.439 30 40 JKEB N#CC[C@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1Cl 20404956 ZNQYSHGGZWLSBE-LLVKDONJSA-N 452.647 5.612 30 40 JKEB COc1ccccc1CN/N=C/c1cc(Cl)ccc1OCc1ccc(Br)cc1 20762767 JUAWOFOWDDKHAJ-VULFUBBASA-N 459.771 5.814 30 40 JKEB O=C(N(c1ccccc1)c1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 33353748 NNNMOQWMCSEOIY-AWEZNQCLSA-N 481.261 6.386 30 40 JKEB biogenic CCOc1ccc(Oc2c(/C=N\NC(=S)NC3CCCCC3)c(C)nn2-c2ccccc2)cc1 33418524 XYPDRJIUTZXXPJ-IMRQLAEWSA-N 477.634 5.502 30 40 JKEB Cc1ccc(Nc2nc(N/N=C\c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 36020498 KUAXXOPRHINOPV-QFEZKATASA-N 470.493 5.035 30 40 JKEB CCCCCCCCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 97950454 DSMZFSXQSVEPID-UHFFFAOYSA-N 499.615 5.082 30 40 JKEB biogenic CCCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc2)cc1 98045144 AHBGGVZIEASKHD-UHFFFAOYSA-N 491.429 8.182 30 40 JKEB Cc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 100038027 RUDBLANWCFWVDJ-OHQFEQNDSA-N 468.556 5.948 30 40 JKEB O=C(/C=C/Nc1ccc(OC(F)(F)F)cc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 100409236 OUIFXPUTARPXEK-VAWYXSNFSA-N 482.285 7.280 30 40 JKEB N#CCCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)c1ccccc1 101592354 VGIDPGIUZDLWFF-VZCXRCSSSA-N 491.547 5.808 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(Cl)c3)N(C3CCCCC3)C1=O)S2 102152791 SPMXWFLIYYSXGE-NPGCFZLRSA-N 486.062 6.655 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(c3ccc(O)cc3)C1=O)S2 102153396 KVURORURQKYVEA-NPGCFZLRSA-N 479.558 5.719 30 40 JKEB COC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(Oc3ccccc3)cc2)cc1 102936946 KLFWKJBMDNQTEB-KDJFERLWSA-N 462.505 5.873 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C 118914708 VMWUKKYHGOSZRT-NAVCKDPZSA-N 450.795 9.694 30 40 JKEB O=C(OCCC(F)(F)C(F)(F)Br)OCCC(F)(F)C(F)(F)Br 169795820 MUQGBJGKZUMVDU-UHFFFAOYSA-N 475.952 5.166 30 40 JKEB C[C@H]1CC(C)(C)N(C)c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc21 208197458 FWQKHFBCTQWQOI-YUESYCQUSA-N 467.638 7.217 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)[C@H](C)CC(C)(C)N2C 208237178 CMPDRFUCLJDSIA-LWLRIDDXSA-N 481.665 7.526 30 40 JKEB CC(C)N1c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4)NC3=O)cc2[C@@H](C)CC1(C)C 223553379 FJEOKDIXHBJATC-BDQMVGTNSA-N 454.039 6.732 30 40 JKEB Oc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 245380452 ZJRSBVMXLQEYMT-UHFFFAOYSA-N 463.310 5.864 30 40 JKEB C/C(=C/CC[C@H](C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O 253504621 HQRDPIWOOJDSNU-XLHGQTNXSA-N 469.710 7.869 30 40 JKEB biogenic,in-vitro O=C1NC(=Nc2ccccc2)S/C1=C\c1c(OCc2ccccc2Cl)ccc2ccccc12 408530737 NFKFJMPPXSSDHD-XYGWBWBKSA-N 470.981 6.964 30 40 JKEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1Cl 408572099 QPMLQWNFKQVGOD-LJQANCHMSA-N 463.346 5.005 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OC)c1OCc1ccc(Br)cc1 408589606 FBIBDXPRAUODHV-MUFRIFMGSA-N 491.385 6.188 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)c1 408778854 MQMILOHXCSLFHA-UQQQWYQISA-N 472.614 5.131 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3cccc([N+](=O)[O-])c3)c2C)ccc1I 408786104 MDOAMJHQTKKQPM-UUYOSTAYSA-N 459.287 5.666 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)S2)c1 408840774 FQSSMHKJSQJKAX-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB O=C1/C(=C/c2cc(Br)ccc2O)S/C(=N\c2ccccc2F)N1C1CCCCC1 408862708 LJRZGHNCZXPNIZ-ORVWWNJKSA-N 475.383 6.231 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)C(=O)N1C 408913668 RCPPHVYUMOWLHL-FUQOYWQNSA-N 458.583 6.070 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)S/C2=N/c2ccccc2)cc1 408918901 QILIOLMWHLYJDL-KTZYNWJXSA-N 456.611 6.797 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409018653 XMZPCLBGDNIKOW-SITPEIFSSA-N 481.570 5.536 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(SCc2ccccc2)c2ccccc12 409048939 XTHWFGLYOITSJB-ULPWCQAASA-N 460.418 6.846 30 40 JKEB CCOC(=O)c1c(/N=C\c2ccc(-c3ccc(C(=O)OC)c(Cl)c3)o2)sc2c1CCCC2 409065542 TUKCFOGLYHEBBC-ZMFRSBBQSA-N 471.962 6.254 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(Br)cc1 409203267 VCBVXRFDSBEKEI-WLGCULAMSA-N 460.441 5.946 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccc(Cl)cc2)C1=O 409342007 DIWBENOYKHZOKL-BOPFTXTBSA-N 466.809 6.073 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(Cl)c1 1531254830 JUYYSLPLKGNBPW-SRIQITJBSA-N 469.166 5.567 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cc(C)ccn2)c1C 1531289466 LISKIWCYXUWZQR-KXVDBBMMSA-N 492.421 5.666 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C(C)=O)c2ccccc12 1531291532 SFRCSFDDKRSGGN-VULFUBBASA-N 479.378 5.307 30 40 JKEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 1531297243 SJOYGICCDROICN-CJCQAYSXSA-N 492.801 5.615 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cc(C)ccn2)c1C 1531333485 TZJRDNUOFADTFW-RWPZCVJISA-N 492.421 5.495 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2scc(-c3ccco3)c2c1=O 711306 YHDBLGORNQJSCD-UHFFFAOYSA-N 491.516 5.654 30 40 JKEB CC(=O)Oc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 781278 XQBYPMQSPADUCF-KBMIEXCESA-N 479.598 5.234 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 878256 VXBBKVTZMVDVHD-JOCHJYFZSA-N 451.910 5.163 30 40 JKEB O=C1/C(=C/c2cc(Br)cc(I)c2O)Sc2ccccc21 1061495 YKDFDYFYFUHJGJ-MLPAPPSSSA-N 459.102 5.089 30 40 JKEB Cc1cccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)c1 1303653 ZVEZYZUZCKYWOQ-IXCJQBJRSA-N 489.571 6.256 30 40 JKEB Clc1ccc(-c2nc3cc(/N=C/C=C/c4cccc(Br)c4)ccc3o2)c(Cl)c1 1922443 QSKAZFOLIUJQEL-UJFSRXSUSA-N 472.169 7.980 30 40 JKEB Clc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccccc5Br)nc4c3)o2)cc1 2069976 WOECGXDAOXSMIQ-MZJWZYIUSA-N 477.745 7.921 30 40 JKEB C=CCOc1cccc([C@@H]2Oc3nc(SCC=C)nnc3-c3ccccc3N2C(=O)CC)c1 2122485 BEXOWNJKYIKJKC-DEOSSOPVSA-N 460.559 5.216 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O 2679489 LOBRHXDZRWTUEP-UHFFFAOYSA-N 491.638 5.749 30 40 JKEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br 6157315 WJFBSOBCFINXIZ-MFKUBSTISA-N 490.365 5.576 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1 8444424 MLLHNAXTYKLNBH-QXNWPYRLSA-N 464.609 7.168 30 40 JKEB N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 8871146 LLOOSRFEOJLBIF-RUZDIDTESA-N 476.580 5.439 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8896128 QZWQUKXAAVRZSE-JOCHJYFZSA-N 482.920 5.217 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(Cl)c3)sc2c1 9301921 CQIAIKNYFYHNSF-FQEVSTJZSA-N 464.930 5.942 30 40 JKEB O=C(COc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O)OCc1ccccc1 9575390 JFTOALRBJGKTNR-QRQIAZFYSA-N 462.501 6.092 30 40 JKEB CCCC/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1/N=C(\C)c1ccc(C(C)(C)C)cc1 15911313 XLRWXWHCFJODLM-VFFXXJJQSA-N 450.608 6.395 30 40 JKEB N#Cc1ccc(CSc2ccccc2C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 21548965 QMGVUUUDJNVXBK-UHFFFAOYSA-N 478.661 7.571 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccccc4Cl)c3C)C1=O)cn2C 28182473 PMPAMEZSYFFZEA-ROTLSHHCSA-N 459.929 6.344 30 40 JKEB Cc1ccc(-c2nc(N/N=C\c3ccc(N(C)C)cc3)sc2NC(=O)c2ccc(F)cc2)cc1 31829214 VJQFXWYQVZNAJP-NTFVMDSBSA-N 473.577 6.022 30 40 JKEB Cc1ccc(/N=C(\c2ccccc2)N(c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 33475321 NQNGNSWLJCDMTK-BYYHNAKLSA-N 485.565 6.185 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 44904637 ITJYCZGOLUBNPS-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB Cc1cc(C2(c3ccc(OC[C@H]4CO4)c(C)c3)c3ccccc3-c3ccccc32)ccc1OC[C@@H]1CO1 59229655 ABXGZTBEQZOCEE-WMPKNSHKSA-N 490.599 6.222 30 40 JKEB C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96115180 TXPVVWXKDCBTMK-LJQANCHMSA-N 470.477 5.267 30 40 JKEB biogenic O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1cccc(OCc2c(F)cccc2Cl)c1 100418383 GKNVRXDXUWTDPN-WUKNDPDISA-N 473.931 7.659 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 102351817 BRFGOEPTVSSIFH-QRVBRYPASA-N 480.703 6.066 30 40 JKEB Cc1ccc(C)c(/N=C2\SCC(C)(C)N2C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 102890240 DDOCSGVMUOPNKQ-PPNFIFHISA-N 489.523 6.769 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(Cl)c(Cl)c1 104360089 WBCXKHNMTUKBDU-VFCFBJKWSA-N 472.570 8.273 30 40 JKEB 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@]23O[C@@]13C 118936316 WBEVTJNIYWJANT-WFQKTPIPSA-N 458.727 7.561 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)c(C)c1 254405094 WNQRPXVOCWOPEG-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)c(OCC)c2)SC1=S 408577829 UOZDTPZHLVSNDY-HMAPJEAMSA-N 482.627 5.107 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408766598 VVJHGCRLYROOTJ-ZVHZXABRSA-N 488.565 5.481 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1Br 408791102 TZWWHWZQXAKJJK-NTFVMDSBSA-N 497.458 6.469 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 408877466 RRTFGNADQBOUJZ-UUYOSTAYSA-N 495.944 5.727 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)N1CC 408928713 DUKHNNYCUGKILI-LVKIEVKJSA-N 463.372 5.479 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCCc2ccccc2)C1=O 408959599 BTDBVDMQSJHYRT-VQHKNURDSA-N 481.665 6.832 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c2C#N)C1 409079326 ATNVQPMESFLDLB-WSKALFDJSA-N 473.598 7.009 30 40 JKEB COc1cc(OC)c(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1Cl 409086343 VFEYYKSBOVWHDA-QGOJUIDUSA-N 465.402 6.271 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409122581 ZWHKTUQDCNXUQE-UHFFFAOYSA-N 451.588 5.810 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc12 409132486 ZZXQTYJCMAYJPY-AREMUKBSSA-N 499.563 5.282 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409189621 LSHFGSDYITYPII-VCHYOVAHSA-N 478.751 5.364 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409203240 WUYLBHFMGIQXKK-RWPZCVJISA-N 450.966 6.432 30 40 JKEB CC[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409282396 OJTCNXIDYMJIRS-CQSZACIVSA-N 487.354 5.250 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC 409297992 LYFJCJDEBMPLDO-QGZVFWFLSA-N 467.997 6.166 30 40 JKEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OC 409306445 QDOCYCOJSIHOLH-UHFFFAOYSA-N 494.334 6.016 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)s1 409333023 ATOXBCDWEKRSKO-LNKFOZMESA-N 460.924 5.340 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)s1 409337707 YRNHSNYFTMYRMA-HKDICLHKSA-N 493.683 5.738 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409341196 DKWYQWCZIKLYEG-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCc1ccc(Cl)c(Cl)c1 409352935 ZPEXEMBHPLKWAT-UHFFFAOYSA-N 470.425 7.104 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc(C)cs1 409364477 XNUXXGSPDZUOMV-UHFFFAOYSA-N 466.057 5.047 30 40 JKEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2ccccc2OC2CCCC2)n1 585293707 KQBOZUCPLHUMCJ-SANMLTNESA-N 468.605 5.844 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC)cc1C 1531263014 BSFFYIKKKOIUOX-CVKSISIWSA-N 486.410 5.490 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2ccccc2)[C@H](CCCCCC)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037879090 QVENCBNJDJKZKN-ZCNKNRMMSA-N 454.582 7.066 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(OCC)cc1 1000680 QMVTXAMSRGKRPQ-HZYJKNPPSA-N 457.983 5.193 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(OC)c(C)c3OC)S/C2=N/c2ccccc2)cc1 2080447 ASDGJPFFDKHEES-USPLRNBBSA-N 474.582 5.825 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)c1 2262623 ZZBQYXPVSQBNIO-JJFYIABZSA-N 470.425 6.909 30 40 JKEB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCC#N 3353782 REIQILYJLYMMKT-FVOPLDGLSA-N 483.735 5.141 30 40 JKEB CCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4061530 QLHDQJHEHLFDFW-RUZDIDTESA-N 451.607 5.955 30 40 JKEB CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4065128 MKAKNNQSPBLZHN-AFJIDDCJSA-N 473.016 7.498 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc(O)c3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21 4091137 YEDNRHMRCQJKKN-SMTACHQSSA-N 494.041 6.262 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 6196399 VLXMTZFKOPAZBF-IADCTJSHSA-N 485.624 6.323 30 40 JKEB N#CC1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 6446056 KEHZWXHAWZOJNM-DSITVLBTSA-N 480.365 5.733 30 40 JKEB COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1 8762129 GSIDIGLXCWJQPN-KFJMLRFKSA-N 480.689 6.629 30 40 JKEB biogenic,in-vitro COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSC1=N[C@H]2C=CC=C[C@@H]2S1 8781251 ZJSWXOKLATVVPW-DYRZRGRSSA-N 466.657 5.215 30 40 JKEB O=c1oc2c(Br)cc(Br)cc2cc1-c1csc(NN=C2CCCC2)n1 8854727 JJGQCKHKBHEYQY-UHFFFAOYSA-N 483.185 5.783 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8898941 PFPVWEYDTDZKNH-RUZDIDTESA-N 478.633 5.303 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 9070973 FYFWOLCKMWJYPM-OAQYLSRUSA-N 462.477 5.666 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc(I)cc3)c2C)c(C)c1 9311820 WRZJHAWDDFZNCX-ZMOGYAJESA-N 487.341 5.240 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)n(C2CCCCC2)c1C 9448380 WQMMFVMZXSGPOI-NRFANRHFSA-N 493.589 5.108 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 9470995 KTBDQFSDDMRQEZ-HHHXNRCGSA-N 499.563 5.068 30 40 JKEB O=C1/C(=C/c2cc3cc(Br)ccc3o2)Oc2c1ccc(O)c2CN1CCCCCC1 9575758 HXIQKJNOMGJPSZ-XKZIYDEJSA-N 468.347 5.893 30 40 JKEB CCn1c2ccccc2c2cc(/C=N/Nc3nc(C(Cl)(Cl)Cl)nc4ccc(C)cc34)ccc21 12524180 OYDYCSMGDFJLBS-IPPBACCNSA-N 496.829 7.339 30 40 JKEB O=c1oc2c(Br)cc(Br)cc2cc1-c1csc(NN=C2CCCCC2)n1 13633315 PKJOJPNWKZPZRA-UHFFFAOYSA-N 497.212 6.174 30 40 JKEB CCOC(=O)[C@@]1(C)C(=N/Nc2ccccc2)/C(=N/c2ccc(C)cc2)C(=O)N1c1ccc(Cl)cc1 15318993 IHLBMMRBCWVJPC-LYAZMBICSA-N 488.975 5.558 30 40 JKEB CCc1ccccc1NC(=O)c1c(/N=C/c2ccc(F)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 15946494 OZERWHILRFRAJZ-SAOCZUBPSA-N 462.634 7.604 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccc(Cl)cc2)cc1 16732189 OBKJGMRVGKCWHI-LJQANCHMSA-N 482.945 5.099 30 40 JKEB Cc1cccn2c(=O)c(/C=N/Cc3ccccc3Cl)c(NCc3ccccc3Cl)nc12 16734046 XDLFPDVYPZEGJF-JFLMPSFJSA-N 451.357 5.541 30 40 JKEB Cc1ccc(N(C[C@@H]2Cn3cccc3/C2=N\OC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 17166954 VQBIWHQWTXQENU-IOYDYCAWSA-N 463.537 5.334 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc1 17242468 ALEJFJGQZWTZSS-NRFANRHFSA-N 491.588 5.823 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 19804509 DJGFQKHBFXVSOS-RUZDIDTESA-N 485.511 5.155 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(Br)cc1 21996426 CKBOFVXFUZCEAZ-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(NC(C)=O)cc1 30738738 HMVOLDMIOSIAIF-SMTACHQSSA-N 496.658 5.818 30 40 JKEB C[C@H]1C[C@H](C)CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C1 33324467 ZJKSDNPQSWCRDW-GJZGRUSLSA-N 456.340 5.630 30 40 JKEB O=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H](N2CCOCC2)C12CCCCC2 33435842 NHJPQOGUVCLFLG-FCJYXDMMSA-N 461.650 5.052 30 40 JKEB FC(F)(F)C(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 100043075 OXQHQHZMHCGTFY-UHFFFAOYSA-N 450.063 5.718 30 40 JKEB CC(C)(C)C1=C=C=C(C(C)(C)C)/C=C/C=C/C=C(/C(C)(C)C)C#C/C(C(C)(C)C)=C\C=C\C=C\1 100359164 CEWRHDGLFHRJEC-CFCHXLALSA-N 454.742 9.872 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 100478225 JFDRFTOJMQCNGV-TWKHWXDSSA-N 488.503 7.378 30 40 JKEB O=C1C(Nc2cc(Cl)ccc2Cl)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21 100822455 QCQGXLAQZJBMEG-JLPGSUDCSA-N 463.367 5.425 30 40 JKEB CCCCCCCCn1c(SCc2ccc(C(C)(C)C)cc2)nc2cc(OC)c(OC)cc2c1=N 100912889 SGBXJKVXZRNUOV-UHFFFAOYSA-N 495.733 7.483 30 40 JKEB CCCCCCCCCCCCC(=N\O)/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 100934601 NWPABZXBPCZBRL-URHQZSNASA-N 485.694 6.819 30 40 JKEB CCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCC)cc3)cc2)cc1 102313003 RYUJOFVIJPUISY-QBRCKEFASA-N 456.630 8.326 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102878679 MQSXABFXMAKNNC-JBCNATCCSA-N 478.501 5.444 30 40 JKEB C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530148 QPPMZWQUDCDFTM-NSCUHMNNSA-N 460.127 6.572 30 40 JKEB CN(c1ccc2sc(C(=O)Nc3ccc(CC#N)cc3)cc2c1)S(=O)(=O)c1ccc(Cl)cc1 226091519 YCFAEUJOXXEDHF-UHFFFAOYSA-N 496.013 5.698 30 40 JKEB COc1ccc(/N=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)cc1 408542358 LDFLUJTUQNAMGM-CEUNXORHSA-N 458.558 5.660 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(C)cc1 408588333 BGUWVKBRFHHDTH-VULFUBBASA-N 499.361 6.194 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(OCc2ccccc2)cc1 408748902 IWPGZKIMBYMBDS-CIAFOILYSA-N 455.366 6.464 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)c1 408780173 UPKUNFBPNOVRSK-ONUIUJJFSA-N 486.641 5.439 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OCC#N 408806832 BXXJCHPQEIMJRE-YUMHPJSZSA-N 451.592 5.351 30 40 JKEB COc1cc(-c2c(-c3ccc(C)cc3)cnc(N)c2C#N)cc(Cl)c1OCc1ccc(Cl)cc1 408820421 XPILOGMXKUVRIY-UHFFFAOYSA-N 490.390 7.072 30 40 JKEB C#CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 408893704 CNSQFIZNUQPOJM-UHFFFAOYSA-N 482.418 5.434 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc(C)cc1 408914066 SIHRQMGHAIMBQF-SYEORIRKSA-N 456.611 6.977 30 40 JKEB COCCCN1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1 408939738 UEINCQDURCULDH-ISSOZRQYSA-N 462.531 5.026 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408940230 NQYQLOTWNNPBMS-OSWAVSARSA-N 454.573 7.429 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1cc(Br)c(Br)o1 408955084 VYSRZJSESMANSF-WZUFQYTHSA-N 496.995 6.003 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccc(F)cc1 408981579 BTPTUJIUUHLPGC-UQQQWYQISA-N 484.527 5.362 30 40 JKEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc(Cl)c1 409041482 AGDUQSGFUJNZSJ-ORBVJSQLSA-N 472.788 6.032 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OC)c1OCc1ccc(C)cc1 409099528 OEFGTOWGWAMXSH-FJEPWZHXSA-N 499.489 6.684 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409174585 VBMDSKPZROJWQB-XLTHYULKSA-N 456.951 5.634 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)c2C)cc1 409184399 KYURORUNOQOWCV-BBQFQXQASA-N 493.632 7.301 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1cccc(Cl)c1 409201664 NJQQEFLVDPLKCT-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB COc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409215391 XTZHDSFLSOQMRX-ZMOGYAJESA-N 475.180 6.550 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Cl)c1OCC 409246431 IHPGXYCDVAUNHC-YJECAWTJSA-N 460.983 5.770 30 40 JKEB Cc1ccnc(-n2c(C)cc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c2C)c1 409296762 RIPCWTRVFZKOAS-UHFFFAOYSA-N 492.421 5.450 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1 409315877 XFPWGFRIGBEAEE-AWEZNQCLSA-N 494.345 5.513 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c2ccccc2cc2ccccc12 409322949 LZFYHTMNBQNRAJ-KRWDZBQOSA-N 484.397 6.861 30 40 JKEB CCN(CC)c1ccc(/C=C2\Sc3ccccc3C2=O)c(OCc2ccc(Cl)cc2Cl)c1 409323750 PSTKZZPHEFQDTK-MXAYSNPKSA-N 484.448 7.748 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409348045 PZGGVPBXILRSPB-XMMPIXPASA-N 491.661 5.445 30 40 JKEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 409358913 MSBULGXGAUXFNG-UHFFFAOYSA-N 498.970 5.624 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cccc(OC)c1OCC(=O)O 2037873702 IYIUJKLLQGFFCP-ILSIFQBBSA-N 458.982 6.418 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]34C)[C@H]12 2038218776 XUDTWJGGQFHXCR-BGXFSLLBSA-N 484.765 7.568 30 40 JKEB Brc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1 1093527 QYCKJQFQRXNYGW-YZSQISJMSA-N 451.364 5.615 30 40 JKEB Clc1cccc(/C=N/c2ccccc2-c2ccccc2/N=C/c2cccc(Cl)c2Cl)c1Cl 2059545 ICMUZTNHYHZSQO-IHXWQEJPSA-N 498.240 9.468 30 40 JKEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 2796944 XIOAUMOPBVDXMR-OAQYLSRUSA-N 457.412 5.066 30 40 JKEB Oc1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 3114100 ORSYJEQDHMSWCN-YCPBAFNGSA-N 496.575 7.674 30 40 JKEB Cc1ccc2oc(-c3ccc(Cl)c(/N=C/c4c(O)ccc5cc([N+](=O)[O-])ccc45)c3)nc2c1 3191046 WVPPUBLIZAQNMM-UVHMKAGCSA-N 457.873 6.974 30 40 JKEB Oc1c(Br)ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)c1Br 3259152 NLXONKLELODHSI-FBCYGCLPSA-N 488.592 5.000 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(Cl)c1 4764170 ZFVQNKGLXSUZHH-XFEAKLGESA-N 486.008 5.219 30 40 JKEB CCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=N\Nc1c(F)c(F)c(F)c(F)c1F 5492551 CLGVMPBHQNATGJ-ZMBVXGBTSA-N 465.293 8.141 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6196393 XOPAAWODOIJANI-SANMLTNESA-N 475.585 5.312 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 8451017 XWSWFCXSEXKTCE-INIZCTEOSA-N 479.646 6.703 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8996480 AWPJJKUOQWZVJV-QHCPKHFHSA-N 472.566 6.358 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Cl)c2)nc1C 9043260 UBDQPZLWEKPXID-SFHVURJKSA-N 482.945 5.065 30 40 JKEB COc1ccc(N2CCN(c3oc(-c4ccc(OCc5ccccc5)cc4)nc3C#N)CC2)cc1 9210440 PFRJFYFZQZMRNL-UHFFFAOYSA-N 466.541 5.127 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCCSc3cccc4ccccc34)c(OC)c2)SC1=S 9296433 JNJRCHAXPFOGOD-JJIBRWJFSA-N 493.675 6.407 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(Br)c1O 9311680 HSTBJYKBNIQPQE-NVNXTCNLSA-N 498.196 5.208 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccccc4OC)ccc3C1=O)cn2C 9421979 WLJHVCZKZRKKIR-BRJLIKDPSA-N 455.466 5.031 30 40 JKEB COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2[C@H]2CC=CCC2)cc1 9483172 TXWGDFYGFUAFHO-SMSORMJASA-N 499.655 5.612 30 40 JKEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)c1 9597333 UGFDXWOSTLHUQG-OAQYLSRUSA-N 473.598 5.271 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3ccc(C(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 12888492 CAIKSEUMFQRVOL-HSZRJFAPSA-N 457.614 6.467 30 40 JKEB biogenic Cc1cc(O)c(CN2C[C@@H](C)C[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 13654754 CTESZPLXFKTHCM-ZSDIVRTKSA-N 496.401 6.303 30 40 JKEB COc1ccc(-c2cs/c(=N\c3ccccc3C(F)(F)F)n2/N=C(\C)c2ccco2)cc1 14357975 HKVXFCDDGAKKLT-FSQPJJNESA-N 457.477 6.342 30 40 JKEB CCOc1cc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1O 14945056 OHMINKLZHXELRD-PIIWDFAUSA-N 462.549 6.297 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cc2ccccc2o1 15018924 AQIYLBSBPSDDQX-UHFFFAOYSA-N 469.364 5.371 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 35124866 PFVJTSVWDVNFRP-OAHLLOKOSA-N 461.418 5.863 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)S/C1=N\c1cccc(C(=O)O)c1 35657172 VMNWVKAJQNAKCT-XDRPALAXSA-N 472.566 5.896 30 40 JKEB Cc1ccc(-c2noc(C3CCN(c4oc(COc5ccc(Cl)cc5)nc4C#N)CC3)n2)cc1 35671637 VQXVTPULKGQHMS-UHFFFAOYSA-N 475.936 5.521 30 40 JKEB CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)NC2=S)cc1 39556700 GCTLOUSQYAXXHO-MYYYXRDXSA-N 478.577 5.222 30 40 JKEB C=CCOc1cccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)c1 59435475 PICHDSAPECQWHH-GMDQVSJLSA-N 459.977 5.672 30 40 JKEB CCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 95471989 MKKFXVJXBANARQ-UHFFFAOYSA-N 465.578 6.417 30 40 JKEB C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1OC 96114659 DPWUDMTXQXNJJE-IGKIAQTJSA-N 483.520 5.288 30 40 JKEB biogenic Cc1ccc(/N=c2/scc(-c3cccc(Br)c3)n2/N=C/c2cccs2)cc1 96400494 ZFWRERRXORKKFC-LVPJLCKRSA-N 454.418 6.464 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 97951541 WBFIZHNSGWYRBI-AREMUKBSSA-N 486.653 7.361 30 40 JKEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@@H]5CC[C@H](C5=C(C)C)[C@H]4C3=O)c2C#N)cc1 101507063 IEKPREJNOKFOGB-ALXPXYCDSA-N 458.627 6.591 30 40 JKEB Cc1ccc(C)c(/N=C2/S[C@@H](CC(=O)Nc3cc(C)ccc3C)C(=O)N2Cc2ccccn2)c1 169959689 ZBQIBUWKVLPKLP-ZSUDGOGXSA-N 472.614 5.476 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 408618536 JZQCQMJABWQUNK-UHFFFAOYSA-N 498.604 5.899 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(/N=N/c3ccc(Cl)cc3Cl)ccc2O)SC1=S 408723899 ABPSVCZGECAHCH-HSVSUFMESA-N 450.372 6.502 30 40 JKEB C(=N/Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1)\c1ccc(OCc2ccccc2)cc1 408726549 MUCYAQBHRSSGQB-TWKHWXDSSA-N 487.567 5.228 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)S2)cc1 408751796 CJZAZGUKKPYNOI-UDWIEESQSA-N 498.358 6.071 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(OC)cc4)NC3=O)c2C)cc1 408783980 RCZMVAIYSPLKSM-HAHDFKILSA-N 475.570 5.171 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(Cc2cccc(Cl)c2)c2ccccc12 408788123 ILIAMVVJEXTYSX-SANMLTNESA-N 494.978 6.084 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1ccc(C)cc1 408913858 RVVGFUQTABWVMT-OOGPSLQHSA-N 464.675 7.310 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S/C1=N\c1ccccc1 408931926 SEBCDKMSDKAVQI-LMTJQJACSA-N 490.585 5.643 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cccc(F)c1 408961446 CHGKIDUMNQMMFA-VXLYETTFSA-N 460.361 6.432 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(Br)c1OCc1ccccc1 408981990 XCMSVLQLONFHND-UHFFFAOYSA-N 464.363 5.431 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1cccc(F)c1 409036648 LDSWLWKGPALUMJ-IJFXDBOGSA-N 476.751 5.781 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(-c2ccc(I)cc2)o1 409042437 KVCOJMJHPWYQJR-FINSYCMTSA-N 480.121 5.265 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)nc1 409101756 XTCADHGCFCLXEM-KBKYJPHKSA-N 450.258 5.888 30 40 JKEB CCc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1 409200418 IELDXIYDSYERNS-ZVHZXABRSA-N 478.795 6.183 30 40 JKEB COc1cccc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1O[C@H](C)C(=O)O 409246384 HMUJUCDQKIZJLE-LZCVXGSNSA-N 452.488 5.357 30 40 JKEB CCc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409304364 LAJGNTWGQOJMNC-UHFFFAOYSA-N 452.602 6.296 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409319491 HAUIVHLZZSNVLQ-HZPDHXFCSA-N 486.410 5.741 30 40 JKEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S1 409334498 RZNNYQDIWKDADL-ODLFYWEKSA-N 455.879 5.408 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2C#N)o1 1531342608 ABQGTNNNABDAQR-VULFUBBASA-N 461.319 5.125 30 40 JKEB CC(=O)N1c2ccc(C(=O)c3ccccc3)cc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 864956 AESHMPQPLHSLLV-SANMLTNESA-N 454.526 5.674 30 40 JKEB N#CCc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 877168 ZMJCROHMOCXVFM-UHFFFAOYSA-N 481.577 5.400 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 1413469 QMLLDIPHGCUPQK-RUZDIDTESA-N 486.955 5.651 30 40 JKEB Cc1ccc([C@@H]2C(/C=N/CCc3c[nH]c4ccccc34)=C(c3cccs3)Oc3ccccc32)cc1 2270223 OVHDXYXMRYXKNF-PLFABGOGSA-N 474.629 7.787 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)c1ccc2c(c1)OCO2 2448946 GIXYGFAQNDBINA-NKVSQWTQSA-N 465.255 5.013 30 40 JKEB COc1ccc(/N=c2/scc(-c3ccc(Br)s3)n2/N=C/c2ccc(C)cc2C)cc1 3345893 CQCOSPJQARMJBY-OYTNLALESA-N 498.471 6.781 30 40 JKEB CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(C)cc1 4063591 GNQBKEWYPGFETN-SSEVLGFUSA-N 497.649 6.477 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4199733 LHWOTOQRFIGKNX-XGCWNURASA-N 469.497 5.611 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1 8441524 AUUHDACGEDVRFJ-UHFFFAOYSA-N 453.542 6.466 30 40 JKEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc12 8452211 WZTSLYRAKJXSPS-DOJKNQMMSA-N 484.640 6.335 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820822 FNSRGQYTNYSARX-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(F)c1F 8896482 JCQPTXFVNFUSJF-SECBINFHSA-N 499.555 5.463 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 8916084 QAZMAJFAPFCGGN-NRXPLXKSSA-N 484.597 5.125 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 8921188 IFFUCWBAXBLFJQ-JOCHJYFZSA-N 490.968 6.131 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8996846 QGJZWXXPAHBVIR-QFIPXVFZSA-N 474.538 5.633 30 40 JKEB CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC)[C@@H]3c2ccccc2)cc1 9043658 IYMQIBPDNMHHID-GPNASLBKSA-N 494.635 7.176 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl 9046397 YQHLKDQNJBWEHQ-HOGKFDNTSA-N 491.415 5.074 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccc(C)cc1 9434665 IAXVOFZLLCBKQO-XJFCNFDWSA-N 478.636 7.213 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(Cc1ccc(Cl)nc1)[C@H]2c1cccc([N+](=O)[O-])c1 9482236 HDBOXPJFTOYANM-SANMLTNESA-N 488.975 6.460 30 40 JKEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCc1nnc(-c2ccccc2)o1 9699069 XEKKRWZWLTZCGI-UHFFFAOYSA-N 459.575 5.264 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N\Nc3ccc(I)cc3)o2)c1 12364029 YWXGPJMWJDODQU-JMIUGGIZSA-N 467.650 5.559 30 40 JKEB CC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)[C@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12447754 LWGKHIWAVYXFLJ-NRFANRHFSA-N 485.289 5.243 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)n1 12568610 XIZOXZQPYSSLKH-INIZCTEOSA-N 458.012 5.447 30 40 JKEB COc1ccc2oc(=O)c(-c3cnc(N/N=C/c4ccc(Br)cc4)s3)cc2c1 12577069 CSTUWXPMKHXFNH-AUEPDCJTSA-N 456.321 5.134 30 40 JKEB Cc1cc(=O)c(C(=O)N2CCCS/C2=N\c2ccccc2Cl)nn1-c1ccccc1Cl 13095157 XLVUORLRJDSTOL-LVWGJNHUSA-N 473.385 5.115 30 40 JKEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccccc2Cc2ccccc2)c1 13131219 XYERBEDNGJOBTD-UHFFFAOYSA-N 477.589 6.132 30 40 JKEB C=CCNC(=O)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccc(OC)cc1 13598840 GRHKMYPGQPBPGU-QNGOZBTKSA-N 470.447 5.047 30 40 JKEB O=C(Nc1cccc(Cl)c1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2F)S1 13688484 VXWPKOWCPJEGOU-XNTIDICGSA-N 499.970 5.821 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)[C@H]2c1ccccc1 14605395 CWFIHRDWIKEEHZ-LJAQVGFWSA-N 465.597 5.619 30 40 JKEB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 15913192 OWEOSJSPQJIXOR-DEOSSOPVSA-N 479.001 5.603 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(OC)cc1 21722953 UAJJDGYVIRNGTM-WINIVTDRSA-N 471.557 5.782 30 40 JKEB Cc1ccc(/C=C\C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 31840472 HDPZGEIGUACCAU-ZCXUNETKSA-N 461.590 7.176 30 40 JKEB Clc1ccc(-c2csc(N/N=C\c3ccccc3OCc3ccccc3)n2)c(Cl)c1 31854540 MHWNRTNYIQAOLP-ZMFRSBBQSA-N 454.382 7.142 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccccc2F)cc1OC 35147232 QYFXQCCAMUSJNF-HSBSSIIGSA-N 487.527 5.064 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 35147487 BYOAZLFJNDXOMD-VWLOTQADSA-N 481.508 5.206 30 40 JKEB CC(C)(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCC2)cc1 35671336 TZEBUTLCUPGKJM-DEOSSOPVSA-N 479.024 6.325 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCCCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 35812656 DPUVXBBLABWBKD-UHFFFAOYSA-N 458.518 5.357 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccccc2Cl)cc1 44858716 OSQPPDUDFSFTTN-HSZRJFAPSA-N 462.937 5.210 30 40 JKEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OCC)c1O 59679363 MQVXSDCMUFZTCM-UHFFFAOYSA-N 468.509 5.103 30 40 JKEB N=C(O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575931 LEBNQGASTHOFJF-FONMRSAGSA-N 495.085 5.394 30 40 JKEB FC(F)(F)c1ccc(/C=N/c2cccc3c(/N=C/c4ccc(C(F)(F)F)cc4)cccc23)cc1 97960681 RTJZCHDYCKGAGW-KXJQYHRCSA-N 470.416 8.379 30 40 JKEB COc1cc(OC)c(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)cc1Br 100074889 ZHZCZUBIMJAPIJ-FYCBZXFJSA-N 487.419 6.013 30 40 JKEB COc1cc(OC)c(/C=C2/S/C(=N/c3ccccc3)N(CC(C)C)C2=O)cc1Br 100297058 NNPOELDPAJNSTG-LNLNDKCWSA-N 475.408 5.726 30 40 JKEB CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl 100499146 UXHQWNYMHLSEQH-SFHVURJKSA-N 496.888 5.323 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12 100821793 LSMWGHQKAFWPBQ-UHFFFAOYSA-N 474.535 5.577 30 40 JKEB Cc1sc2ncnc(N3CCC(C(=O)N4CCCS/C4=N\c4ccccc4)CC3)c2c1C 101870756 WUWAOFPZSPIGCX-PNHLSOANSA-N 465.648 5.178 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@@H]2c2ccc(OC(C)C)cc2)no1 102374861 TYZBTPKHBMRQOO-AYWGPLOBSA-N 458.470 5.143 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102692180 GMKSGPJCNPBPCF-AYWGPLOBSA-N 488.565 5.785 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(F)cc2)c1 102730797 CZWHFAMIQGRDNY-COUQNMRISA-N 488.540 5.687 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c(C)c1 102733919 XBUYSIIDJVCOBH-NPJIAGGLSA-N 456.542 5.191 30 40 JKEB Nc1ccccc1NC(=O)c1ccc(C/N=C2/C[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)cc1 408526118 KIUAVQDWYYWECO-ABYGYWHVSA-N 460.581 5.938 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc([N+](=O)[O-])cc1 408593041 OIYMDOPHBRRDKN-ZVHZXABRSA-N 451.435 5.031 30 40 JKEB C#CCOc1c(Br)cc(CNc2ccc(Br)cc2C)cc1OCC 408605300 FZSRKHSZMHMLOY-UHFFFAOYSA-N 453.174 5.543 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/C3=C[C@H]4C(=O)c5ccccc5C(=O)[C@@H]4C=C3)c2C)cc1 408738119 OSLNTVUAQZALRW-VVZHBWBCSA-N 478.548 5.455 30 40 JKEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c1C#N 408749316 FQRACVDGJCFAHM-UHFFFAOYSA-N 480.018 5.648 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)cc(Cl)c1OCC 408843154 QPKDSOOCMVBUHA-IBGZPJMESA-N 458.341 5.524 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCc1ccc(Cl)c(Cl)c1 408860805 FLOQYAJUYXPSGC-FOKLQQMPSA-N 451.379 5.296 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@H]2C)C1=O 408871217 YLMQQQNAGAXCEI-RUTUFOKXSA-N 455.023 6.921 30 40 JKEB Fc1ccccc1Cn1c(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc2ccccc21 408939372 RYUHWKFGQMITOX-IZXCETTPSA-N 497.617 8.406 30 40 JKEB Cc1ccc(N=C2S/C(=C\c3cc(Br)c(Br)o3)C(=O)N2C)cc1C 408952231 LOAHCTVXWKOSKY-RKPSFQJFSA-N 470.186 5.655 30 40 JKEB C=CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 409069418 IWLWPWSWNLOUIK-UHFFFAOYSA-N 476.613 6.389 30 40 JKEB C#CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Br 409079161 KUDBUBPGIQYTKV-ACWMPWAISA-N 489.394 6.270 30 40 JKEB CCc1ccc(/N=C2/S/C(=C/c3ccc(-c4cccc(C(=O)OC(C)C)c4)o3)C(=O)N2C)cc1 409150439 CCKZRPLPPVRZCR-KVFPXDIISA-N 474.582 6.308 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OCc3ccc(C(=O)O)cc3)S2)cc1 409186954 KCVMNLDSEZYSNE-HAHDFKILSA-N 488.565 5.426 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409203606 ZCWMVZTWOZYDDD-KVSWJAHQSA-N 491.802 7.040 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409207822 APHALEXRCCRXAV-CVKSISIWSA-N 457.979 6.182 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1 409281993 NSYVCHHQKWKXTN-UHFFFAOYSA-N 455.558 5.785 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccn1-c1ccc(F)cc1 409284329 QZIWIZILZWMZCL-UHFFFAOYSA-N 482.902 6.275 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409364164 VOLWMCRREAKTIL-DEOSSOPVSA-N 491.661 5.247 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccco2)C1=O 409374069 XUQSFDLKSYFYQZ-VYYDMKJGSA-N 461.562 6.132 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCCC)CC[C@]4(C)[C@@H]3CC[C@@]12C 504568058 QLNPHOFFQQFVKE-UFQCHTFISA-N 484.809 9.808 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2F)c1C 1531226809 FEMXMVAKAFOSLR-LYIFJOSZSA-N 495.396 6.101 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Br)cc1 1531283265 RJIOPKQOAJXEMM-WSDLNYQXSA-N 463.173 5.146 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1 1531384225 XAHIPTFVCYCSMC-WKULSOCRSA-N 497.898 5.695 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2cccc(C)c2)[C@H](C)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037879002 ALOWGXCXAYYBAC-CDSYHYPYSA-N 473.407 6.355 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC 729476 CDMIFFLHUZUSLL-IIMAJNMQSA-N 498.623 6.815 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 781105 XXZNPQMFIQVQRH-XBBWARJSSA-N 486.568 5.788 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 812923 FVGBKSWUZOADTE-QHCPKHFHSA-N 467.949 5.290 30 40 JKEB biogenic CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CC(C)(C)OC3 1837627 LVNXUJKZYWAXIW-UHFFFAOYSA-N 472.676 6.370 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nnc1-c1ccc(C)cc1 1906441 HCCWLYQGRMGDGF-UHFFFAOYSA-N 496.061 5.871 30 40 JKEB Cc1cccc(/N=C2\S/C(=C\c3cc(O)ccc3Br)C(=O)N2c2cccc(C)c2)c1 2083967 WAWFLPIWEILARW-PZFZXBCHSA-N 479.399 6.580 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccc(Cl)cc3)C3=C(C(=O)CCC3)[C@@H]2c2ccc(C)cc2)cc1 2151350 ZHELSVHOONBAQD-SANMLTNESA-N 483.011 6.621 30 40 JKEB COc1ccc(Br)c(/C=N/c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1O 3042842 HYVKPNFQLFOZCN-BHGWPJFGSA-N 457.711 6.376 30 40 JKEB CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1 3170096 KOKVYWSZCWWEMV-IZZDOVSWSA-N 468.487 5.452 30 40 JKEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(OCc2ccccc2)cc1 3225658 QXUMYZBEDKGKNA-UHFFFAOYSA-N 473.985 5.759 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OC(=O)N(C)C 3671119 ATDWTEYTWBWYDM-ULVCWHGLSA-N 487.581 5.954 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1O 6089705 ZTJMXHCBMVCAOS-VULFUBBASA-N 480.362 6.178 30 40 JKEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 8440213 ZHOKIOSSUWJDCX-OAQYLSRUSA-N 461.587 5.544 30 40 JKEB CCc1ccc2[nH]c3nc(N/N=C/c4ccc(-c5cccc(C(F)(F)F)c5)o4)nnc3c2c1 8453137 QFJQWLCQATZDLZ-KKMKTNMSSA-N 450.424 5.793 30 40 JKEB N#Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1[S@](=O)c1cccc(C(F)(F)F)c1 8781513 XSWLGZPYZXMTNQ-HKBQPEDESA-N 483.298 6.303 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccccc1 9261380 GBZZXGMZFOZNIA-XJBRANNNSA-N 469.566 5.388 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 9334034 SYLYYWCUJAKFLI-RUZDIDTESA-N 470.569 5.475 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(C)cc1 9380551 WKCLITCREKKWIY-AREMUKBSSA-N 471.553 5.107 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(CCCC)cc1 9498579 VGWPFDPBKKYLJP-UHFFFAOYSA-N 450.608 5.425 30 40 JKEB C=CCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1ccc(OC)cc1 10404971 UBPZRIRECDWRHI-UHFFFAOYSA-N 464.591 5.312 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccc(Cl)cc3Cl)nn1[C@H]2c1ccc(O)cc1 12377958 ZWLMYXRRGHKPJP-FQEVSTJZSA-N 455.345 5.616 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(c1cccnc1)=NC2(C(F)(F)F)C(F)(F)F 12402220 CXBSILDIDZEVRX-UHFFFAOYSA-N 485.403 5.994 30 40 JKEB Cc1cc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)nc(-c2ccc(Br)cc2)n1 13563088 IYRYBCGNHFPONI-JRXWSOMVSA-N 457.200 5.356 30 40 JKEB CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1 16729028 ZVDZRPMDEDOXLB-UHFFFAOYSA-N 483.342 7.637 30 40 JKEB O=C(Nc1sc(N/N=C/c2ccc(Cl)cc2)nc1-c1ccccc1)c1ccc(Cl)cc1 16751506 PGCXHQVBNIYWRQ-VULFUBBASA-N 467.381 6.815 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 17041217 WTEJLGZGCQGBRC-NRFANRHFSA-N 457.599 5.984 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3ccc4ccccc4c3O)nc2-c2ccc(Cl)cc2)cc1 19894549 LZGZUPXHMQTSAK-RWPZCVJISA-N 485.952 7.648 30 40 JKEB COc1ccccc1CN/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 20763060 DUTCAIFFQWNNHH-KKMKTNMSSA-N 479.791 6.367 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccco1 25183059 NVKBRRAWDRANBS-XMMPIXPASA-N 468.594 5.159 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3s2)c(C)c1 59461303 CSNKNKPTVKXLOW-LGJNPRDNSA-N 490.610 6.611 30 40 JKEB C#Cc1cccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2scnc2C)c1 72271724 LZNUJKGLURKJGA-PMZJYKPSSA-N 495.029 5.247 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N/c1ccc(C)c(C)c1 96609670 HYXVQIPZUMGUIL-CJSFYJQHSA-N 497.620 6.387 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102504471 JMTRQTXSYVRPGQ-HOGKFDNTSA-N 485.521 5.448 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 102537491 GAWQMDMEQGTCPC-NPJIAGGLSA-N 470.569 5.318 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102862557 YZMIKHZGSSTHRC-AYWGPLOBSA-N 486.549 5.330 30 40 JKEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1Cc1cccnc1 102889547 QLSPOTIPGMHNNZ-CJJGVWJISA-N 486.568 5.137 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 208239297 HHFBLJVZUDCDJY-MGZHXTLISA-N 468.066 7.076 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 253609306 NBYMYOUPDJRGDD-PGYOQKGXSA-N 488.800 8.891 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@H]4C)S2)cc1C 260565141 HCLQIWUOGSIJME-PUDRWSQFSA-N 461.675 7.004 30 40 JKEB COC(=O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1=C(O)C3 263609166 UTGJLVRYERPPGB-OYPSMNIUSA-N 458.639 5.671 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)c2C#N)C1 408582723 POLPLNQYOYKQJX-AWEZNQCLSA-N 466.636 5.072 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 408589066 CVEGXMNYUXAUKL-RPPGKUMJSA-N 456.285 5.903 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1cccc2ccccc12 408595358 WKAGCRCEHHRPHP-ZCTHSVRISA-N 496.563 7.005 30 40 JKEB CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCCOC)C2=C1C(=O)CC(C)(C)C2 408897906 ORXLSHHEJXXQOM-UHFFFAOYSA-N 465.634 5.807 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Br)ccc2OC)S/C1=N/c1ccccc1 408930533 YFKHBVBUWDVANH-QUUARBKMSA-N 461.381 5.098 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OC 408935864 DWSVJQDZSSYANG-PTQFAUSOSA-N 487.043 8.023 30 40 JKEB CC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)cc1 408991782 YQLORAWPXZJWHN-MWLSYYOVSA-N 472.566 6.363 30 40 JKEB CN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409017015 UVTHEXHSWYOOBD-KHCXFCMKSA-N 486.616 6.099 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1Cl 409020941 WBHMIDFHMZNCME-HAFIMRKLSA-N 486.033 6.881 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)S/C1=N\c1ccc(C(=O)O)cc1 409052360 CVGUNFIXLRVVDM-XHFTXJRRSA-N 477.498 5.485 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409066711 BHTXSQOIFHNMBT-VCHYOVAHSA-N 499.213 6.557 30 40 JKEB Cc1cc(/N=C\c2ccc(Sc3ccc(Cl)cc3)cc2)ccc1I 409073261 LQCCJAHZDUEKCB-QRVIBDJDSA-N 463.771 7.155 30 40 JKEB C=CCOc1c(Cl)cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OCC 409200633 IRXZTNOKUIVOGK-NXZPZOCRSA-N 457.039 7.138 30 40 JKEB CC(C)/N=C1\S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1C(C)C 409213693 UIVDHTCNKABRFB-DMAPRCRCSA-N 479.045 7.161 30 40 JKEB Cc1ccc(C)c(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)c1 409218083 SMFXYJXVSGTCIG-KKMKTNMSSA-N 493.279 7.536 30 40 JKEB C=CCc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(OCC)c1OCC 409230274 BROXTGBEJHFALV-KGENOOAVSA-N 456.995 6.066 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cc(C)n(-c4ccccn4)c3C)SC2=Nc2ccccc2)cc1 409248844 RPPINXYIHOKGIV-MPXGMWJOSA-N 494.620 6.302 30 40 JKEB CCOc1ccc(-n2cccc2C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409285923 VCIAHDIPBRRIIT-UHFFFAOYSA-N 479.378 5.354 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409288404 HAXVEZXSLWGLDI-QGZVFWFLSA-N 482.496 5.777 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc2c(cc1Br)OCO2 409291272 AFZITDAWWWRPTO-UHFFFAOYSA-N 488.297 5.183 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409314316 QYBRXSRPFXECKR-CQSZACIVSA-N 472.770 5.220 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(F)cc2)O[C@@H]1c1ccccc1OCC(=O)O 585267111 IHABDMSYKWMUNB-KSZYUSJVSA-N 480.963 7.121 30 40 JKEB CC[C@H](C)Oc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531297553 HAUIVHLZZSNVLQ-MWZGVZDOSA-N 486.410 5.741 30 40 JKEB C#CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531319243 IPVJSWXPGCJZRZ-AZRQGOPLSA-N 472.770 5.220 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OC(=O)c2ccccc2F)c1 709662 PBNIMHBLLCQFCB-UHFFFAOYSA-N 488.555 6.445 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccs2)cc1OC 838602 VMHNWPXHTZNJHO-MYUZEXMDSA-N 493.625 5.613 30 40 JKEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c1 2380337 FHOOAWLELBOYKY-UUYOSTAYSA-N 481.298 5.302 30 40 JKEB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1 2647231 WGIGABGOUWYXBV-UHFFFAOYSA-N 497.576 5.215 30 40 JKEB CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3c(Cl)cccc3Cl)S2)cc1OC 2670973 AHLMTZCVRUTUFB-ORBAKXMTSA-N 480.417 5.345 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1 3223059 DPNQNVCEVSKFQS-UHFFFAOYSA-N 471.962 5.087 30 40 JKEB C/C(CC(=O)Nc1ccc(Cc2ccc(Cl)cc2)cc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4991215 GAGMGSZYOZDWCO-YSMPRRRNSA-N 481.896 5.564 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccccc2)cc1 9088184 HOONQMAPLUALQI-XYFQYJLHSA-N 484.599 7.209 30 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O=c1c2c(nc(N/N=C/c3ccccc3)n1-c1ccccc1)-c1ccccc1CC21CCCCC1 13764326 ZRSVELVUPPCNHG-NJZRLIGZSA-N 460.581 6.104 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCC1)[C@@H]2c1ccc(F)cc1 14606054 HLKKQJHZZXWSEU-HHHXNRCGSA-N 461.581 5.501 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 16451110 FBAWPCVSCUOITL-BOPFTXTBSA-N 491.819 6.738 30 40 JKEB CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3Cl)n2)cc1 16735630 BDYGNZGCXFOTPM-UHFFFAOYSA-N 491.922 6.422 30 40 JKEB CCOc1cc(/C=N\c2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(Cl)cc1Cl 18164256 PQBPIVKPGPTSJB-ZRGSRPPYSA-N 456.329 5.891 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)cc1 20219388 PSFWFAZBUMFODJ-DEOSSOPVSA-N 476.573 5.060 30 40 JKEB CCOc1cc(/C=N\Nc2cnnc(O)c2Cl)ccc1OCc1ccc(Br)cc1 31783732 YWIBYLPQLOVFID-RMORIDSASA-N 477.746 5.022 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(-c4ccc(C=O)o4)cc3)c2C#N)C1 32124626 BMYHJTYZSAFIRJ-GOSISDBHSA-N 490.581 5.639 30 40 JKEB COc1cc(OC)c(/C=C2\S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)cc1Br 32931783 ZHZCZUBIMJAPIJ-LGHZWSLZSA-N 487.419 6.013 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(OCC)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984450 ZJUGXTFOSCWRSC-UHFFFAOYSA-N 467.518 5.273 30 40 JKEB C#CCn1cc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)c2ccccc21 35203042 ZXILJKBPVUUYJX-HNSNBQBZSA-N 485.543 6.841 30 40 JKEB Cc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21 44858970 IJLCUPYWMLTXMY-HSZRJFAPSA-N 460.965 5.755 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3s2)c(C)c1 59461304 WIDICJSQYICDEP-LGJNPRDNSA-N 490.610 6.611 30 40 JKEB COc1ccc(C(=O)/C=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1CN1CCOCC1 89457411 HNJQJSYBBMVVMI-XNWCZRBMSA-N 492.503 5.263 30 40 JKEB O=C(/C=C/c1cccc(Br)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 95116670 ABHKSGKDHJWDHH-FMIVXFBMSA-N 464.746 6.507 30 40 JKEB CCCCCCCCSc1c(C(=O)Nc2ccccc2F)ccc2c1C(=O)c1ccccc1C2=O 98007242 ZKPWLURSFWTLTQ-UHFFFAOYSA-N 489.612 7.306 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1)C(=O)Nc1nccs1 100097198 JLLJYJXNXSABCH-QPDIMOPTSA-N 477.011 6.415 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201195 QFUAASGFCSHINU-CNPBBGJZSA-N 492.069 7.526 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@@H](C)C3)cc1 101725935 JWIQCUTZYAVHKK-PVLQNKMRSA-N 452.601 6.114 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3)N(c3ccc(O)cc3)C1=O)S2 102151500 SYOGWJHZXLGYFT-QDJRPKQISA-N 461.568 5.580 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)C)cc2)sc1C 102507585 GJQFWRLROUOCDO-JBCNATCCSA-N 466.990 6.163 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102694937 ONCVGNXYWBWSHW-ZHHPLPSFSA-N 499.548 5.702 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(C)c1 102733917 XBUYSIIDJVCOBH-IUKMQXEJSA-N 456.542 5.191 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccccc1 102862727 HYJRTTKGYWMTRM-YDJIHCHBSA-N 464.905 5.715 30 40 JKEB COc1ccc(C/N=c2/scc(-c3c(C)cc(C)cc3C)n2/N=C/c2c[nH]c3ccccc23)cc1 103371001 LSRHWSCMJQSDMS-DULWVXGRSA-N 480.637 6.615 30 40 JKEB CCCCCCCCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 408539241 GFPJLTMKRKEDJT-UHFFFAOYSA-N 465.634 6.478 30 40 JKEB C=CCOc1c(/C=C(/Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc([N+](=O)[O-])cc1OC 408632612 FSARZDQKZKBXOI-LICLKQGHSA-N 489.893 5.089 30 40 JKEB O=C1/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 408772973 OJHCRIFGOFCORH-JTGJOCGUSA-N 494.532 6.591 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1Cl 408831076 PMBNRVDJQZYCIK-NTFVMDSBSA-N 453.007 6.360 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S1 408860868 GWVMPFXGFXJNQZ-GRSHGNNSSA-N 489.336 5.852 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)c([N+](=O)[O-])c1 408894920 LCCGNGFPGRSDDX-FOKLQQMPSA-N 461.261 5.835 30 40 JKEB C=CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCCOC)C2=C1C(=O)CC(C)(C)C2 408896126 JQYJDPZHKCULCU-UHFFFAOYSA-N 477.645 5.974 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(C)C)c4ccccc34)C(=O)N2C2CCCCC2)cc1 408910679 HKXIFCMJHUTWPW-KQDKSACUSA-N 498.692 8.120 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1Cl 409052107 IHDIGNVTMSWSSM-IWIPYMOSSA-N 490.968 5.906 30 40 JKEB CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409073333 MJZBWMDUVRIWJF-UHFFFAOYSA-N 478.372 5.280 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 409100656 RHVUTXBNDRPNDW-NUGSKGIGSA-N 454.748 5.881 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c2ccccc21 409103617 AQZKCYZDKATZAE-ZMOGYAJESA-N 495.585 5.665 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)sc2c1CCCC2 409118384 PTBQWIJVSGWQKW-MXNGAVTRSA-N 491.616 6.547 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409211098 KROVOFAXYUUCAT-VULFUBBASA-N 458.783 7.139 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(Br)c2)cc1 409213589 PXQNRBDQAGYSHG-CVKSISIWSA-N 467.363 5.924 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1 409216218 GFYRIUNQKKCDFA-ZMOGYAJESA-N 466.342 5.529 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)N1C(C)C 409216353 HNBUFCRRWDQXIE-KWKYFYOMSA-N 478.593 5.508 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S/C1=N/c1ccc(F)cc1 409229690 SWRFBGGPMFEKJV-WUDIKGTHSA-N 471.897 6.271 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S/C1=N/c1ccc(F)cc1 409237545 VEVLJHNTWHRUIC-OVUHUNGESA-N 464.478 5.545 30 40 JKEB CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409302014 DWUGVAVZEHSKMV-QGZVFWFLSA-N 478.549 5.421 30 40 JKEB N=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)[C@@H]1c1nccs1 409335530 JSHIGSMAOQOMJF-XWVZYSRWSA-N 489.391 6.042 30 40 JKEB Cc1cccc(COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1 409408002 WKNDVSSUXBVVGU-UHFFFAOYSA-N 490.519 5.741 30 40 JKEB CC[C@H](C)n1c(C)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531110011 VZTVEZGJAMOJPL-YYABEBHCSA-N 493.449 6.573 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2ccc(F)cc2)o1 1531203780 PDQVPRBIEMRFBL-ZMFRSBBQSA-N 468.326 5.738 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(F)c(N2CCCC2)cc1C 1531231358 DQRBMZBSRZEDIS-VULFUBBASA-N 471.374 5.041 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 1903846586 SLJTWDNVZKIDAU-LSFAYUQHSA-N 454.695 7.298 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC)cc1OC 709676 FXENSCIJOFHWHY-JMQGSBJISA-N 456.542 5.692 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 979474 UDRVBBMMTVUYNQ-UHFFFAOYSA-N 457.998 5.760 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C#N)C1 2100306 JAGLAGOPNGKZAD-VIFPVBQESA-N 494.423 6.568 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1 2151516 FAKQSQYPJKVSNF-VWLOTQADSA-N 483.011 6.640 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1Br 2352478 ATGKPJNPDHHTEU-UHFFFAOYSA-N 493.814 5.190 30 40 JKEB CN(C)c1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1 2362045 BDIRSTXQIYTHGQ-UHFFFAOYSA-N 469.610 5.816 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3c(F)cccc3Cl)ccc2C1=O 2416441 WJAJWHDZZBXSSF-VROXFSQNSA-N 470.880 5.700 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2C)cc1 2619207 YAIDDYFLKDQDTL-UHFFFAOYSA-N 482.613 5.294 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 2757635 GOXPZNDMCLBCHX-CCLHPLFOSA-N 494.006 6.717 30 40 JKEB O=C1SC(c2cc(I)ccc2Cl)=N/C1=C/c1cccc(Cl)c1 3666711 XICNYYWMJCGCBP-VGOFMYFVSA-N 460.123 5.659 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 4788318 PNQGILBRTKOYMN-OYKKKHCWSA-N 473.985 6.243 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc1OC 8430613 OCQMKFXHMRZTPR-FWUCURJTSA-N 482.624 7.197 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NCc3ccccc3)c2C#N)cc1 8763982 VOLNKKAGAGXXGM-UHFFFAOYSA-N 465.578 5.704 30 40 JKEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)c3ccccc3)C(=O)N2c2ccc(OCC)cc2)cc1 9126603 DSXVUFHVWUNIHP-DEVZUPFRSA-N 474.582 5.893 30 40 JKEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 9215692 WKCWTMOOKVZZRF-PCKLGSBKSA-N 495.551 5.176 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9357265 ZRXXWNYIYFXEEE-GKVSMKOHSA-N 496.588 6.019 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9453096 MPMAMRFNAMFMBX-JOCHJYFZSA-N 450.466 5.084 30 40 JKEB Cc1ccc(/N=C2\SCCCN2C(=O)CCN2c3ccccc3Sc3ccccc32)cc1Cl 12541845 SEYCFTFPAMNVMT-SGEDCAFJSA-N 494.085 7.294 30 40 JKEB CCCN(Cc1ccc(C)cc1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 12815830 LSUBOQHAGTURMD-UHFFFAOYSA-N 482.609 5.097 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 12872030 LHVOTBCQBLBMAB-PYXQVTGLSA-N 482.705 6.709 30 40 JKEB biogenic C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)NC1CCCC1 14357948 PJKDJJDIESBXBO-IBGZPJMESA-N 462.619 5.250 30 40 JKEB COc1ccc([C@@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)c2cccc([N+](=O)[O-])c2Cl)cc1 14608001 BFCNVZXINKDGJM-NRFANRHFSA-N 462.893 5.797 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 16293185 HAWHOWLYXGDDTH-MYYYXRDXSA-N 472.013 6.851 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccccc2)cc1 16742165 PVUIGIBERWLFJX-AREMUKBSSA-N 465.549 6.509 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)cc1 17211062 KTCVSODVBJGAAV-TURZUDJPSA-N 475.570 5.031 30 40 JKEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255502 FMLKBVRXTXZWGE-UHFFFAOYSA-N 494.378 6.451 30 40 JKEB CCN(Cc1ccccc1)c1ccc(/C=N\OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 33377950 QFLQISGFIFRRDV-DXJNIWACSA-N 471.645 6.949 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC(=O)c2ccccc2)cc1 59484188 SGJAQADOUZAAKX-UHFFFAOYSA-N 469.581 5.879 30 40 JKEB CC1(C)CCC(=O)C2=C1c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 96306136 ZTHOSINNHFMSMJ-MUUNZHRXSA-N 488.414 8.716 30 40 JKEB CCCCCCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OC 97946717 KFPJUIOBFLZJIB-LYUOLOSTSA-N 475.614 5.227 30 40 JKEB CCCCCCCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 97995372 CJJKGSISWRYMPR-NDEPHWFRSA-N 485.624 5.967 30 40 JKEB CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cc(OC)ccc1O 100209611 DZLBQEJNUPBFQO-CCVNUDIWSA-N 459.420 6.139 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(O)c(OC)c2)cc1 102597642 XUNIOMHLRQYRQV-HOGKFDNTSA-N 499.441 5.055 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 102735114 OAXZTOHSWRSBAJ-BFLOGMOSSA-N 468.553 5.150 30 40 JKEB COc1ccc(/N=C2C(=C\Nc3ccc(OC)cc3)\CCc3c\2c(C)nn3-c2ccccn2)cc1 102780709 PPEZXGPJMKIDJW-SZXMEHMHSA-N 465.557 5.656 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2F)cc1 102883310 OXUKQJNCTVOIMF-HOGKFDNTSA-N 490.512 5.079 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 107904615 YQIAELABKFSVAW-CYBMUJFWSA-N 481.836 6.208 30 40 JKEB CCN1c2cc(C)c(/C=C3\SC(=Nc4ccccc4)N(CCOC)C3=O)cc2C(C)=CC1(C)C 260565476 IRRALCICVRQIIN-YMTQWUKOSA-N 475.658 6.267 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=C2\SC(=Nc3ccccc3)NC2=O)cc1 408531716 QEOKQLATSXHUOQ-STZFKDTASA-N 484.986 5.308 30 40 JKEB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1c3ccccc3C2(/C=N/c2ccccc2)c2ccccc21 408722671 VSPPZSLEJIZDMM-HGAPVJMOSA-N 499.526 5.548 30 40 JKEB COc1cc(OC)c([N+](=O)[O-])cc1/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 408723323 QRFQYGWWWYFYGD-LQKURTRISA-N 453.454 6.161 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4cccc(Cl)c4)cc3)S2)cc1 408763541 GAKFQFSSYQUWOI-BKUYFWCQSA-N 464.930 5.459 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)C1=O 408784981 WMUAIGBTVQRPND-UCQKPKSFSA-N 495.406 6.587 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)c2c1 408786233 HNVDNXGLUXZSNP-BBQFQXQASA-N 494.616 7.446 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccccc1 408952828 NCGZYVRHUQKACM-NXHHHXCLSA-N 456.159 5.429 30 40 JKEB Cc1cccc(N=c2nc(N/N=C/c3ccc(-c4ccc(F)cc4)o3)[nH]c(N3CCC(C)CC3)n2)c1C 408976475 RLMWQFIHUMIHRH-OCSSWDANSA-N 499.594 5.735 30 40 JKEB CC(C)(C)c1cc(/C=C2\SC(=Nc3cccc4ccccc34)NC2=O)cc(C(C)(C)C)c1O 408983812 CTYMUUOLDWEBHX-KQWNVCNZSA-N 458.627 7.032 30 40 JKEB CCOC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc(C)c(Cl)c3)C(=O)N2C)cc1 409008937 AMCVDTWZBZKOLD-OWJZXNPYSA-N 479.989 5.850 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3c(C)[nH]c4ccccc34)sc3c2CCCCCC3)c1C 409014034 LTBNYSXPZIPXLZ-OCSSWDANSA-N 469.654 7.817 30 40 JKEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1sc2c(c1C(=O)NCc1ccccc1)CCCC2 409024097 VHDNRTJIAPGWJX-NRXPLXKSSA-N 470.598 5.298 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cccc3ccccc23)C1=O 409052473 TXSITTVFOJMXKK-ZHZULCJRSA-N 463.942 5.355 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1O 409072639 KBMAHCVHCRKKNZ-UHFFFAOYSA-N 491.672 6.615 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c2C#N)C1 409087194 HAJZNVDXUFDZID-JBCPZZPVSA-N 466.990 7.133 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C1=O 409175434 ZDFRPBLGBCFPAY-YBFXNURJSA-N 469.012 6.661 30 40 JKEB Clc1ccccc1COc1c(Br)cc(Br)cc1/C=N/c1ccccc1 409215145 XKZFRPMSACUKCO-WYMPLXKRSA-N 479.599 7.195 30 40 JKEB CCc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409286926 XMNLJCPROVSARY-UHFFFAOYSA-N 472.342 6.017 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(OC)c1 409323113 NHQZFEGSACCTGR-UHFFFAOYSA-N 472.383 5.180 30 40 JKEB Cc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)c(C)n1-c1ccc(Br)cc1 409333078 BQVDTSZCADERMG-RQUYWDQNSA-N 458.406 5.731 30 40 JKEB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)c1 409410054 KSUYWEOUEFEURY-UHFFFAOYSA-N 453.951 5.076 30 40 JKEB CCOc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385383 HIXAFIZQBJJMTI-VULFUBBASA-N 482.765 5.760 30 40 JKEB COc1cc(C=C2C(=O)ON=C2c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 2049286342 LWYYEVOLXWSRLO-UHFFFAOYSA-N 454.309 5.926 30 40 JKEB CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)s1 718188 PMNKPWZDMFFPCI-XGCWNURASA-N 460.599 6.307 30 40 JKEB CCCN(C(=O)c1ccccc1)[C@@H](C#N)c1ccc([C@H](C#N)N(CCC)C(=O)c2ccccc2)cc1 1647941 OFOKBZWIWDQVOD-NSOVKSMOSA-N 478.596 5.921 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2418610 AVJLYKCVHGHSEO-HXUWFJFHSA-N 479.945 5.175 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)c2C#N)C1 3441089 QTSABOGDZFUMPS-OAHLLOKOSA-N 492.984 5.424 30 40 JKEB CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 4636826 PKKHMCPDQSLQQU-KPURRNSFSA-N 495.598 5.892 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)c(Cl)c1 4786531 XQGNXCNTKJGAAO-RHZWSATBSA-N 492.399 5.092 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(S[C@H](C)C(=O)Nc3ccccc3C)c2C#N)cc1 6246246 KMACNJOPWCDWJT-OAQYLSRUSA-N 493.632 7.032 30 40 JKEB COc1ccc(N2C(=S)N/C(=N/c3ccc(C)c(Br)c3)C23CCCCC3)cc1 8387269 YDNCEXUJEWCZSQ-UHFFFAOYSA-N 458.425 5.894 30 40 JKEB Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)S1 8780993 YMUXCBGFFPYADZ-XKZIYDEJSA-N 478.957 5.817 30 40 JKEB CSC1=N/C(=N\c2cccc(C(F)(F)F)c2)C2(CCCCC2)N1c1ccc(Br)cc1 8809620 DJLFFEDRGLWRKE-DIBXZPPDSA-N 496.396 7.440 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F 9088082 KAQHKHONBLNAAU-WKRVVKTRSA-N 482.599 7.307 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 9123694 PVYQFGLRFWPWRO-QFIPXVFZSA-N 490.968 6.050 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 9186736 GSSMVYIYEMDBRC-ZHHPLPSFSA-N 466.965 5.240 30 40 JKEB Cc1c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 9197796 CTBNQJAAIJZGMC-UVHMKAGCSA-N 467.356 6.337 30 40 JKEB COc1cc(/C=N/c2ccc(Br)cc2)c(Br)c(Br)c1O 9262754 HPTZFYLIQNELOB-CNHKJKLMSA-N 463.951 5.439 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 9264277 QBMMDGUUEKOJJQ-CHJDUVSTSA-N 480.995 7.507 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9313130 NIDZMDXXMBYRHD-QYBDOPJKSA-N 469.537 5.187 30 40 JKEB CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3cc(Cl)c(O)c(Cl)c3)N(CC)C2=O)c1 9846395 YNVLEXBOUAMZIA-YEUWRSSNSA-N 482.389 5.078 30 40 JKEB CC(C)CNC1=C(C(NC(=O)CCc2ccccc2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 12401460 MQBABVJTLCDZDZ-UHFFFAOYSA-N 492.504 5.488 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3C)NC2=O)cc1I 12628047 BFDRCALNASVRTN-YVLHZVERSA-N 498.773 5.543 30 40 JKEB C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccccc1OC 12865072 ISHZHCBRBOMMKK-NRFANRHFSA-N 497.020 5.107 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(F)cc2)c1 13100749 FJCAAPATSLJLCG-UHFFFAOYSA-N 492.494 5.156 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567815 DZXGWPIUVABTQM-SFHVURJKSA-N 469.965 5.530 30 40 JKEB COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC 13568656 GFGQXOOQTYDPFE-XLIONFOSSA-N 463.574 5.014 30 40 JKEB C=C[C@H]1C[N+]2(Cc3ccccc3Br)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 16227762 XVQMMBCGLUVWHV-ALLHQNCUSA-N 494.453 5.651 30 40 JKEB N#Cc1c(-c2c(F)c(F)c(N3CCCCC3)c(F)c2F)c(C#N)c2nc3ccccc3n2c1N 16545576 PBUKXCDTURTQNL-UHFFFAOYSA-N 464.426 5.027 30 40 JKEB Cc1cc(Cl)ccc1OCc1cc(-c2c(C#N)c(N)nc3c2CCCCCC3)sc1C 19841762 GKXQXZZEFRBNIC-UHFFFAOYSA-N 452.023 6.772 30 40 JKEB CC(C)c1ccc(C2CC(=O)C(=C3N(Cc4ccccc4)CCN3Cc3ccccc3)C(=O)C2)cc1 20800747 PXMGTJMPDIQLMO-UHFFFAOYSA-N 478.636 6.055 30 40 JKEB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c(C#N)c1C 22536908 XLYULOZHRJRJEU-CSKARUKUSA-N 454.935 5.979 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)cc3)nc2c1 22754381 LKCDGWNEYKBOMA-ZBNAGYFTSA-N 495.022 8.709 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(Cl)s2)ccc1OCc1cccc(C(F)(F)F)c1 25423883 ZIIOQGZMUWCDJQ-FNORWQNLSA-N 452.881 6.904 30 40 JKEB CCCCCCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 35151566 GQFSJJQIIREXHO-UHFFFAOYSA-N 451.607 6.088 30 40 JKEB COc1ccc(-c2nc(/N=C/c3c(Cl)cccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)cc1 59425589 RTKNLUPLOXMMIR-LGJNPRDNSA-N 484.364 7.451 30 40 JKEB COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(F)cc4)cc3s2)cc1 59483408 WYRZJUCAJDZBAI-DHRITJCHSA-N 451.548 5.925 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)S/C1=N/c1c(C)cccc1C 68766714 WJURAYLRODRELH-VKWSUVGGSA-N 462.402 5.757 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc4ccccc34)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201901 MKPCHKSIOYQVOH-GROPNIIDSA-N 493.657 7.717 30 40 JKEB CCCCCCCCN(CCCCCCCC)CCCCCCNc1cc(OC)cc2cccnc12 100678755 ZNYLWHXTCVMCEC-UHFFFAOYSA-N 497.812 9.239 30 40 JKEB CC1=C(C(=O)O[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 100926896 WSPQMCGMGOQIBH-RESSXJPZSA-N 453.582 6.013 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C2CCCCC2)cc1 102150200 IXOHLOKAZSUEHJ-CNPBBGJZSA-N 498.117 7.772 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 102542957 PMNAFTWSQHUSPT-MWCANZRFSA-N 473.956 5.328 30 40 JKEB CCCCCCCCCCCCOC(=O)c1ccc(O[P@@](=O)(O)OCc2ccccc2)cc1 104184878 WFCQOAASHKIFMA-UHFFFAOYSA-N 476.550 7.460 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccccc1OCC 104364859 IYTPDOLENOXBQK-QCWLDUFUSA-N 475.787 8.145 30 40 JKEB CCCCN(CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1 112010099 TZTLZNBDIPWFAL-IGKIAQTJSA-N 486.678 5.419 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cccc(OCC(=O)O)c2)S/C1=N\c1ccccc1 408875573 KENFXLAVJSOKQX-DEWBJXMASA-N 450.560 5.333 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1c(C)ccc2ccccc12 408898239 PIOVYEXLKHEUSY-UHFFFAOYSA-N 494.587 6.864 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1ccc(C)cc1 408912214 MKDKOXCKNIHMIT-NVTWWLNUSA-N 459.409 6.170 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)c1 408932743 YZYMXEGKUWGPQK-WGOQTCKBSA-N 496.361 5.524 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1O[C@@H](C)C(=O)O 409017381 WERJRDBHNDFHIL-KAPRJVJISA-N 474.538 5.356 30 40 JKEB COc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 409050615 XUFAAGMJJOLFBP-UHFFFAOYSA-N 462.417 6.317 30 40 JKEB O=C(O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 409080442 HYMNKEWHWMSIQV-LOJSRYSBSA-N 499.375 6.265 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1OCc1ccc(C(=O)O)cc1 409186662 GEGDGPGQKYYAFH-BKUYFWCQSA-N 494.956 5.517 30 40 JKEB Clc1ccccc1COc1ccc(Br)cc1/C=N/c1ccc(Oc2ccccc2)cc1 409202141 PHKBKHBOFQNZLI-STBIYBPSSA-N 492.800 8.224 30 40 JKEB CCOc1cc(OCC)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br 409210279 JBONFTCOOLKZCU-HFYOLELGSA-N 455.418 5.336 30 40 JKEB Cc1ccc(C)c(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c1 409212285 OOQUKHUHVMGDOV-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1 409215040 ZGXSPIDDWYOFLJ-ZVHZXABRSA-N 494.794 6.020 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c(Br)cc1OC 409232523 QPDCQZLRNNPGJJ-ONNNIBOUSA-N 479.371 5.619 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409296474 ILIVCMSLKNFODN-UHFFFAOYSA-N 483.911 5.366 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1OC 409346557 NUGPNTJLEHVSJL-LICLKQGHSA-N 478.364 5.015 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(OCC)c1OC 409353616 OHVPXQSPWPKNQO-HYARGMPZSA-N 480.586 5.114 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2C(=O)O)o1 1531304576 KIGVMIHCJTWTSO-VULFUBBASA-N 494.345 5.342 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1531312414 YBJWZKUAYGXSRR-AZRQGOPLSA-N 495.333 5.723 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 626544 NBRGFQXNTFSXQW-SANMLTNESA-N 450.538 5.551 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccc(O)c2)c1 1450558 MGVJPVJZEXWUMN-QHCPKHFHSA-N 486.549 5.410 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 2164631 TYQBBTBAVJMIQC-WQRHYEAKSA-N 492.778 5.754 30 40 JKEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(C(C)(C)C)cc1 2791269 UBHZAVTYMCCHRS-LGJNPRDNSA-N 460.550 5.705 30 40 JKEB O=[N+]([O-])c1ccc2nc(Sc3ccc(/C=N/c4ccc(-c5ccccc5)cc4)o3)sc2c1 3079906 ZJBNQNKISQLYBS-MFKUBSTISA-N 457.536 7.366 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 5919179 VKJSTUYDRBXHQD-NSYGIPOTSA-N 473.525 5.170 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1 6074059 NZWBMIPQEFUQQW-XPWALMASSA-N 476.798 5.501 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)cc(C)c3)n2)cc1 6193978 YFQHYNFHVXVPEC-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 8818487 GYZWVGSYMZSBCV-STBIYBPSSA-N 483.597 5.179 30 40 JKEB C#CCn1c(S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)nc(-c2ccccc2)c1-c1ccccc1 8857059 UQFKVOPYVSTRJM-UHFFFAOYSA-N 468.622 6.122 30 40 JKEB O=C(Nc1ccc(Cl)cc1Cl)O/N=C(\c1ccccc1)c1ncc(C(F)(F)F)cc1Cl 8887911 GFZXOCDXYDCBQR-STBIYBPSSA-N 488.680 7.062 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8901691 SYDUDMIEQYMTOP-QFIPXVFZSA-N 456.523 5.396 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(OC)cc3)oc3ccccc23)n1 8916162 KOOKKYIIJQEJBR-UHFFFAOYSA-N 494.960 5.668 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccccc4Cl)c3C)C1=O)cn2C 8993139 PMPAMEZSYFFZEA-BRJLIKDPSA-N 459.929 6.344 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccccc2Cl)cc1 9019407 GZGDQUTYTIDJTH-NRFANRHFSA-N 460.942 6.041 30 40 JKEB Oc1ccc(Br)cc1/C=N/N=C(/CSc1ccc2ccccc2n1)c1ccccc1 9161328 AOVWXBCXECYGPV-AOQKKNAUSA-N 476.399 6.318 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12 9264393 JWQYWBKSUQVXKF-VULFUBBASA-N 477.318 5.931 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9463091 VGOWEVQJMDIRDA-NSYGIPOTSA-N 473.956 5.484 30 40 JKEB CC(C)CNC1=C(C(NC(=O)C2CCCCC2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 12401458 IPQRASWDZKZESF-UHFFFAOYSA-N 470.498 5.435 30 40 JKEB Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/c2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1 12563539 MSYXZFBRWBCABW-MZJWZYIUSA-N 464.428 5.434 30 40 JKEB Cc1c(C#N)c(NC(=O)CN(C)C(c2ccccc2)c2ccccc2)n(Cc2ccco2)c1C 12800518 CUBQMSHCQXSHSZ-UHFFFAOYSA-N 452.558 5.278 30 40 JKEB CCCCN(/C=N/c1oc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1C#N)CCCC 13897115 ZXBXJXGHXVVZNS-TWKHWXDSSA-N 459.590 7.064 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc([C@@H](C)CC)cc3)c(OCC)c2)SC1=S 13942619 DVAUDNWYKQBDEA-ZVSYKFGMSA-N 497.682 6.444 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 14408473 IYEVKJAZGLTQDU-UXHLAJHPSA-N 481.349 7.010 30 40 JKEB CCOC(=O)N1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2ccccc2OC)C1 15946146 HJEPHICXNPBUGY-CVKSISIWSA-N 463.559 5.274 30 40 JKEB CCOC(=O)C(C(=O)OCC)=C1SC(=N\c2ccccc2)/C(=N/c2ccccc2)N1c1ccccc1 17255751 DSIXTMBNWMGAHV-CHGLVIDESA-N 499.592 6.038 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc(OC)c1OC 18196677 ITSYUSSZWOQZBU-VWLOTQADSA-N 487.600 5.716 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccc2)OCO4)cc(OC)c1OC 18200011 ZZHQVLBAJRHKQV-XGCWNURASA-N 485.536 5.399 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1 21722443 BWEGKMYSVGLNMK-OLILMLBXSA-N 470.569 6.235 30 40 JKEB COc1cc([C@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc(OC)c1OC 22611774 MXQRXTNMAIOCFG-IWVFXYMLSA-N 491.547 5.122 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)cc3)nc2c1 22753036 HKCGLSMKVYWNOS-WOLHVBPDSA-N 494.345 7.135 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)c2c1 35164907 RXMZHOMAKRQSMC-NDEPHWFRSA-N 494.591 6.121 30 40 JKEB COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccccc1C#N 35353013 YBKIKWVUWXTSHI-UHFFFAOYSA-N 492.044 5.293 30 40 JKEB FC(F)(F)c1nnc(S)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 36611086 OGOXMFJWYDJEEE-RREIPUBJSA-N 471.675 5.600 30 40 JKEB C/C(CCc1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100091164 KNIUTUYNKUHJSB-ZMOGYAJESA-N 493.432 6.146 30 40 JKEB C(=N/c1ccc(C23C[C@@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cc1)\c1cccc(Oc2ccccc2)c1 100846526 YGUOVAPULZJKPY-PYPFBFCTSA-N 483.655 9.019 30 40 JKEB C[C@H]1Cc2cc(/C=C3/S/C(=N\c4ccc(Cl)cc4)N(c4ccc(Cl)cc4)C3=O)ccc2O1 408710732 HYRHEZIOPRVNNU-YECZWSKASA-N 481.404 7.125 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C\c3c(O)ccc4ccccc34)S2)cc(C)c1Br 408759831 MLWPWSVSDYGGJB-YBFXNURJSA-N 453.361 5.816 30 40 JKEB COc1ccc2[nH]c(-c3ccccc3)c(/C=C3/SC(=Nc4ccccc4OC)NC3=O)c2c1 408785681 AQTMOEUKVLCEDU-HZHRSRAPSA-N 455.539 5.744 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)S1 408884225 XHKMNTBPFZWFDI-XKZIYDEJSA-N 496.430 6.065 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1cc(C)ccc1C 408905495 AUBRIVXTOLRZJZ-KIRHYLPUSA-N 471.409 7.494 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OCC 408911119 JDWNPTUYOJKZFO-VEILYXNESA-N 460.599 6.593 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@H]54)cc3)cc2)c1 408942406 QQHSTRMMVZYFDK-GROLFECNSA-N 484.643 8.460 30 40 JKEB COc1ccc(/C=N/c2oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2C#N)cc1 408976184 QCMRXGMZHXSEEI-QNKGDIEWSA-N 454.529 7.911 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC 409054246 IKKNTPJCDGXKPN-MDIFQPDJSA-N 454.548 5.196 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409139470 ALJYSCVAUPRIBG-OVVQPSECSA-N 498.604 6.205 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccccc1Br 409175439 ZFTCEPGAJYJDJC-WSDLNYQXSA-N 492.398 5.965 30 40 JKEB CC(C)OC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 409188069 WRTXKUAFFONPFB-YVLHZVERSA-N 465.358 5.215 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Cl)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409202811 SNHDKHZNDBQXMT-LUOAPIJWSA-N 469.246 7.772 30 40 JKEB Brc1cc(/C=N/Nc2ccccc2)cc(Br)c1OCc1ccccc1 409252146 QVODBCDLISDJBL-YDZHTSKRSA-N 460.169 6.237 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)C)c(OC)cc1C 409317531 UYZHUUTXSWTBDX-UHFFFAOYSA-N 470.411 5.824 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 409359527 JZOFMNYHQUVTQP-UHFFFAOYSA-N 481.672 5.546 30 40 JKEB Cc1ccc(-c2n[nH]c(O)c2C(c2ccc(C#N)cc2)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409368639 FVTHONBLXXDCNK-UHFFFAOYSA-N 461.525 5.547 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C(C)C)c(OCC)cc1C 1531337119 LIOAAFWHUIDUQG-VULFUBBASA-N 470.411 5.824 30 40 JKEB Cc1ccccc1NC(=O)COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531383518 JZPZVSIKXJJDAR-ZCTHSVRISA-N 488.547 5.272 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCCCC2 674764 LULYLQDGOSHEJK-KBXCAEBGSA-N 475.496 5.591 30 40 JKEB COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3cccs3)ccc2C1=O 2417963 DNARFDCKVXIKSW-ZDLGFXPLSA-N 457.301 5.355 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(OC)cc(OC)c1 2433365 MPJZQSNNPXBHIH-UHFFFAOYSA-N 471.561 5.271 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c(O)c([N+](=O)[O-])c1 3659616 QEHXQKATDRKCQW-DHRITJCHSA-N 454.398 5.921 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 6280435 JFMHHDDCYSDWFJ-NRFANRHFSA-N 493.632 7.032 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc(Cl)cc1 6474164 HEJKKDRNIJHBCB-UHFFFAOYSA-N 475.400 7.569 30 40 JKEB Cc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)cc1 8991593 KJGJEQWJNULHDZ-RMORIDSASA-N 479.326 5.819 30 40 JKEB COc1cc(C2=C/C(=C3/N=C(c4ccccc4Cl)OC3=O)c3ccccc3O2)ccc1OCC#N 9409909 BPEQOMVKVJCSHK-PLRJNAJWSA-N 484.895 5.399 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc(OC)c1OC 9731841 AQCNAOCTSCZTLO-JOCHJYFZSA-N 494.979 5.282 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1cccc(Cl)c1 9846376 TVDTYRBAMAXTDN-AOKXBXCXSA-N 463.990 5.543 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1C#N 10119102 GDXDEWAULXKISC-WKULSOCRSA-N 454.357 5.966 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1ccc(Cl)cc1 12803099 RGGHSGUYEUDWLV-HSZRJFAPSA-N 499.036 5.161 30 40 JKEB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C/C(=O)c2cccc(Br)c2)cs1 12929334 ILVQZXXHNWGRMT-CMDGGOBGSA-N 461.768 6.140 30 40 JKEB OC1=Nc2c(Br)cc(Br)cc2/C1=N/Nc1ccc(C(F)(F)F)cn1 13301418 GSCNKGAUCVHQQF-UHFFFAOYSA-N 464.039 5.043 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567827 PJZWXMZAIMHYMO-SFHVURJKSA-N 453.510 5.015 30 40 JKEB O=c1oc2c(Cl)cc(Cl)cc2cc1-c1csc(N/N=C/c2ccc(Cl)cc2)n1 13633660 HAJLDLVGEBCUTK-LIMNOBDPSA-N 450.734 6.323 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 13879684 TUROIKUKFUAILJ-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccc(Br)cc1 14081382 SJHGUGWPUGJSOU-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB Cc1ccc(/C=C/C(=O)c2ccc(OCc3ccccc3)cc2OCc2ccc(F)cc2)cc1 16158856 GWVZCXYHBLAGLK-QGOAFFKASA-N 452.525 7.188 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 16734159 PREJAPNFMPUIEN-JTHBVZDNSA-N 469.965 5.276 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)C)cc1 20149934 NYMFGGQWXMSEAM-VWLOTQADSA-N 460.574 5.476 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20231819 WWSUOJXLJMMLSP-AREMUKBSSA-N 494.632 5.184 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 24081033 BEYXFXSZGZHEKX-VWLOTQADSA-N 478.633 5.221 30 40 JKEB COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1OC 49611647 SRBIJNJFINZRLT-CUVDRZIWSA-N 463.965 5.124 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OCC)c1OCc1ccccc1Cl 59104678 VZZLWHXIMHPELW-DUVZRXQJSA-N 485.049 6.358 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Br 83317860 CMQRGZBXMRJUSM-ZSOIEALJSA-N 458.164 5.656 30 40 JKEB Cc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)c1 100105486 BZLZAUWPOGGDTK-QNZDRRGVSA-N 455.889 5.257 30 40 JKEB CCc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 100160556 QKPAMSNKXVHLHZ-WEMUVCOSSA-N 471.560 8.033 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(C)o3)sc2c1 102726283 PWTRRAPXLSPQQS-JBCNATCCSA-N 462.502 5.526 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102863085 IMLXLLDUTGNMKX-MRJHHRETSA-N 478.932 6.024 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1 102882878 YMJJZNSGMLVUSS-LFVOPCPISA-N 482.970 5.646 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 102883400 GPLQNRSKCAGGNW-MOBKVPTQSA-N 458.514 5.679 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102926212 ZPLZRGVFXKGMRP-HFEWCJDKSA-N 492.959 6.332 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC/C2=N\N=C\c1ccccc1C(F)(F)F 245241629 LNPBGIMDMAMUHR-YWUNQNCQSA-N 458.568 6.804 30 40 JKEB Cn1c(N/N=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)nc2ccccc21 408646479 AYDJHIQDFXPPED-VULFUBBASA-N 460.335 5.232 30 40 JKEB COc1cc(-c2nc(O)c3c(C)c(C)sc3n2)c(Br)cc1OCc1ccccc1C#N 408734735 IXVBORNNKWUWKX-UHFFFAOYSA-N 496.386 5.903 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3)S2)cc1 408756350 RMBFWNABOJFBMR-MTJSOVHGSA-N 499.375 6.113 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 408863290 MWGFFSFQEGEICP-UUYOSTAYSA-N 495.944 5.727 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 408870208 SEMUTAOQBWTAPL-GRSHGNNSSA-N 494.794 5.912 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12 408876799 QXCBHWRBFRAREZ-MKGDMUAPSA-N 469.540 5.277 30 40 JKEB CCOc1c(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cccc1OC 408912794 RMIDXWUYMMVPGY-HURQXZJTSA-N 458.583 5.941 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C(=O)N2C(C)C)cc1 408913852 RTNCQLRDGLSEGC-HYXNHMAPSA-N 467.594 6.458 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCc1cccc(C)c1 408926536 URAWHPQLYCGGJA-UHFFFAOYSA-N 485.624 6.406 30 40 JKEB O=C(Oc1cccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)c1)c1ccccc1F 408949217 FBRUGCXTTHLLCO-AJBULDERSA-N 461.496 6.648 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(N4CCCCC4)cc3)N(C)C2=O)cc1 408952778 MSQHTPUHABXYBM-PAPBZEPUSA-N 472.614 5.710 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)o2)c(C)c1 408968137 ZPUPIRUZYHBTPV-YBFXNURJSA-N 487.364 6.240 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CCOC)C2=O)c1C 408968259 VANRVZGIKDUVCG-GGNNGZDKSA-N 489.641 5.916 30 40 JKEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C2=O)cc1Cl 408983871 NVGMFIUKURXEFI-OCKHKDLRSA-N 492.988 5.272 30 40 JKEB C=CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC 409070418 XJLZTXHNDVLZGX-UHFFFAOYSA-N 490.640 6.779 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C(=O)N1C(C)C 409210992 LJFCHOALSAPXRT-ISHFRVPGSA-N 490.000 5.586 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N/c1ccc(OC)cc1 409221364 PIIIRECKKUOXDY-MNEJGJRCSA-N 469.566 5.770 30 40 JKEB CCOc1cc(Br)c(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409224049 HGIUPPYSFVHRRA-ONNNIBOUSA-N 479.371 5.619 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 409282785 QMYJQMXMWNGHAG-UHFFFAOYSA-N 482.540 5.814 30 40 JKEB Cc1ccc(COc2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2)cc1 409297414 LAMQSISUQBLDMW-UHFFFAOYSA-N 485.543 6.579 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1Cl 409300625 XNHDFKDWBNDSKX-UHFFFAOYSA-N 459.889 5.363 30 40 JKEB CC[C@H](C)Oc1cccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409323611 OSQFWGRVECHWEU-CVEARBPZSA-N 456.384 5.732 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1C(C)C 409356679 HBHMBOHNWXOUSV-UHFFFAOYSA-N 466.607 5.214 30 40 JKEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)cc1 1081801649 GLYGFTUZKMKLQM-UQQIOGDDSA-N 477.472 5.079 30 40 JKEB COc1ccc(/C=C2/Oc3c(ccc(O)c3[C@@H](CC(=O)O)c3ccc4ncccc4c3)C2=O)c(OC)c1 1081803937 WYIDPPIGZAAGEX-LHXREVONSA-N 497.503 5.180 30 40 JKEB CC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 1565660562 ACDKGNYUOVFCNV-WVZVXSGGSA-N 494.097 5.448 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 867313 DAOOKTDKSRSHHO-VOIUYBSRSA-N 482.458 5.751 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)cc2)cc1 883313 LRXXAANYTHRFMS-WTYVLRPYSA-N 454.526 5.600 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)cc1OC 2073602 DWIBSQHPLJFQNH-ZPBMXBNWSA-N 486.637 7.136 30 40 JKEB Clc1ccc(Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)c(Cl)c1 2089132 HQJMSBMVEZREGN-MUFRIFMGSA-N 464.396 6.584 30 40 JKEB C#CCOc1c(Br)cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1OCC 2113603 LQDQCUJCZOALFC-SFHVURJKSA-N 450.332 5.487 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2249081 JVMODNZEOHVPQH-UHFFFAOYSA-N 499.680 6.202 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccc(O)c1 2762146 KPRLEQTWOIFKTE-BVZFJXPGSA-N 498.044 5.704 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nnc2-c2cccnc2)c(C)c1 3347926 GVAUMIPAITZRHL-UHFFFAOYSA-N 486.576 5.124 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C(F)(F)F)c1C 3442613 VLXNZDIJZBXVCQ-UHFFFAOYSA-N 497.542 5.984 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc(Cl)cc1Cl 6077223 WIHVVAMTJDUVLE-AREMUKBSSA-N 491.418 7.446 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 8383911 FUIBZUNBGGTVCK-UZTOHYMASA-N 499.563 5.417 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc1OC 8430614 OCQMKFXHMRZTPR-SLGOVJDISA-N 482.624 7.197 30 40 JKEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 8951456 RPYXRKXEDYOYRR-ORWNMUSCSA-N 465.000 5.044 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(C)c(C)c2)C1=O 9232249 LIHNXCSAODNKSZ-XDHOZWIPSA-N 460.418 6.037 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 9370544 HWZLJUWDSVYFTB-QHCPKHFHSA-N 479.916 5.149 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccccc1Cl 9463921 OTFYOECECXVHGK-JRPXNJEYSA-N 499.054 7.558 30 40 JKEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)n1 9634044 NRQUKSFNMIQVBC-OAHLLOKOSA-N 467.959 5.415 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1 9730352 YOPFNTBQHFAIRR-HUUCEWRRSA-N 461.418 5.796 30 40 JKEB Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)cc1C 9775603 WRPMZKVMOHDMMV-UHFFFAOYSA-N 488.071 7.847 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cc(F)c(F)c(F)c2F)c1 9883082 GTOKTBKGRTZDOY-UHFFFAOYSA-N 456.317 5.766 30 40 JKEB O=C1C2=C(Nc3ccccc3S[C@H]2c2cccc(OCc3ccc(F)cc3)c2)c2ccccc21 10059700 JMQFREQFWWTVHH-LJAQVGFWSA-N 465.549 7.271 30 40 JKEB O=c1oc2ccccc2cc1-c1csc(N/N=C(/c2ccccc2)c2ccc([N+](=O)[O-])cc2)n1 13303588 FRJRIVPYJWGRQY-VYIQYICTSA-N 468.494 5.689 30 40 JKEB COc1cccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c1O 13304457 WFRSKNKVCCSYED-CVKSISIWSA-N 475.346 5.733 30 40 JKEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 13403444 HKKGVUUNPLDQGO-HZVWYJMBSA-N 473.598 5.288 30 40 JKEB COc1cc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3c2c(C)nn3-c2ccccc2)ccc1O 13570812 NXZJJRIBPOQAGM-PIIWDFAUSA-N 493.563 5.559 30 40 JKEB CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1 13961086 IEMCVBVEJWTGPW-FOKLQQMPSA-N 485.354 5.925 30 40 JKEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 14091824 DMTZIXDXWOCZLE-UHFFFAOYSA-N 463.390 5.101 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2c1 15009847 FJAKGTWLSYQVCQ-LXIZZWGISA-N 476.554 5.569 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cccc4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 15219414 OLRBVRBDOOPMBV-BIZUNTBRSA-N 458.517 7.406 30 40 JKEB 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CCOc1ccc2nc(Sc3ccc(/C=N/c4ccc(OC)cc4OC)cc3[N+](=O)[O-])sc2c1 100247606 JKGIVNHLUOPGET-AFUMVMLFSA-N 495.582 6.522 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 100302941 UOCUAURUGNTJOU-VINRSMKNSA-N 469.972 5.038 30 40 JKEB CCCCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O 101462320 MRJRYRWKKIBPEV-UHFFFAOYSA-N 495.668 5.368 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N1C 101636095 BKAXXNRXWIGXMC-IKBLNMOSSA-N 476.783 5.085 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102501454 NFELDCVZQIEDJD-JBCNATCCSA-N 478.476 5.209 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 102504733 MUCIYVKYLQZJSP-JBCNATCCSA-N 478.932 6.024 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1 102649452 ZJMSHVHMDYRTGP-WOOAAIBNSA-N 469.722 5.124 30 40 JKEB CCCCCCCCCCCCOP(=O)(CCC)OCCCCCCCCCCCC 104182065 MTTOQBZJEQGEMY-UHFFFAOYSA-N 460.724 10.465 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C(C)C)c(O)cc1C 104345891 PTVJWGGAFMIYGV-UHFFFAOYSA-N 460.747 9.207 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 106687798 BWVVBDNYHPKTIK-QRVIBDJDSA-N 460.942 6.027 30 40 JKEB CCCCCCCCCOC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 229784864 HHHLULUHBGEEKM-XTAUHMBVSA-N 466.659 5.999 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccc(Cl)cc1Cl 408592347 MFNJIELPQBULEN-CCVNUDIWSA-N 455.341 6.393 30 40 JKEB Cc1cc(/N=C\c2cc(C)n(-c3ccc(C(=O)O)cc3C)c2C)ccc1I 408915108 UVJODDSQLWFNPA-MSXFZWOLSA-N 472.326 5.764 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(OCc5ccccc5)cc4)c3C)S2)cc1 408966783 QIOPIMXDEXHWDB-MTDXEUNCSA-N 493.632 6.873 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)SC1=Nc1ccc(F)cc1 408967978 TVZPWZHYIAGCDA-WPRPLIHDSA-N 475.633 7.155 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409041246 JHWICRPINLVCSN-WQRHYEAKSA-N 492.778 5.360 30 40 JKEB CC(C)Oc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409086399 QPJUZPXHRWJKIE-BUIDJTJISA-N 474.670 7.689 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1O 409087607 JATQSISCTXDGHU-DHRITJCHSA-N 455.352 6.281 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OCC 409126151 AXKAEWKYTAACQH-PDGQHHTCSA-N 477.369 5.357 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1 409199918 FSLDLEHCUOKWPS-VULFUBBASA-N 483.362 5.543 30 40 JKEB CCOc1ccc(/N=C/c2c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc3ccccc23)cc1 409200874 JWWXVSIMNQMRJP-WGOQTCKBSA-N 457.442 6.598 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/c2ccccc2)cc1Br)c1ccc(Cl)cc1 409203061 VWJZZYUYIKKPFT-LPYMAVHISA-N 450.741 5.621 30 40 JKEB COc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)cc1 409214037 XCBFGVCUTGMIFJ-BRJLIKDPSA-N 493.170 6.689 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409283476 RKFSYEMJHVLUOU-QGZVFWFLSA-N 495.501 6.150 30 40 JKEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 409324504 UNWSGJAXGWUCDC-UHFFFAOYSA-N 498.421 5.520 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc1OCC 409333777 VVAYZBCRDNBBMK-YBFXNURJSA-N 496.437 6.371 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)c3ccccc32)o1 409393333 QHRDGPQBJGRYHE-JJFYIABZSA-N 491.956 5.614 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)C 409405068 SMGHMYXULDMVHY-UHFFFAOYSA-N 461.949 5.785 30 40 JKEB O=C(O)c1cccc(COc2ccccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409406789 YXHVXFZYTXEOBT-UHFFFAOYSA-N 475.504 5.223 30 40 JKEB O=C(O)c1ccc(Cl)c(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1 409408198 WVRMFHHWHHNDFL-UHFFFAOYSA-N 469.884 5.557 30 40 JKEB C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccccc1OC)C3=O 1081803291 YDWMZZGYSPBDAW-PFRKPPGBSA-N 468.505 5.707 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl 708247 OXSJJHTYAPZJSG-PEBXRYMYSA-N 476.787 6.181 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O 709547 SXBAXNMJXXZIDI-MMTVBGGISA-N 454.526 5.600 30 40 JKEB C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 2275864 ZMVFRHBYIHNIDG-QGZVFWFLSA-N 452.645 5.770 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 3639424 NDUAOCKIQJDTAE-WAIKUNEKSA-N 457.617 5.059 30 40 JKEB Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 3941614 BKUOGLLIOHWALK-CVKSISIWSA-N 479.504 5.503 30 40 JKEB CCCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4061519 QLHDQJHEHLFDFW-VWLOTQADSA-N 451.607 5.955 30 40 JKEB CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 4133477 FXSPQBKMVCLQSK-QFIPXVFZSA-N 480.952 5.194 30 40 JKEB CC(C)(CN1CCCCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN2CCCCC2)cc1 5809198 AUJIAMGTUOHRAZ-YTEMWHBBSA-N 464.694 5.875 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(Br)cc2)C2=C(C[C@@H](C)CC2=O)N1 6281005 VZCRFAARRUSFBF-PEBXRYMYSA-N 466.379 5.005 30 40 JKEB Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1-c1ccccc1 6444224 VFIJDUSBFGOXTO-UHFFFAOYSA-N 485.638 5.786 30 40 JKEB C(=N/Nc1nc2ccccc2s1)\C1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1 8400103 OOVDVALCEJYVQP-UVKUDMKVSA-N 459.574 7.330 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)s2)cc(OC)c1OC 8430572 RIIMHZMWODZTGR-QMTYFTJSSA-N 476.598 6.062 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 9312745 SZIIIBYQHFFDFP-RUZDIDTESA-N 482.492 5.567 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)sc2c1CCC2 9410761 MSKHSGVVZHAYFA-BBRMVZONSA-N 463.510 5.279 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 9553507 XKWWJAXGRWBNNX-GPNASLBKSA-N 490.603 6.905 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 9556386 VYGSFXRTCABOIO-SSEXGKCCSA-N 465.641 6.612 30 40 JKEB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C#N)cc1 9671195 GZZOXYFOUPOJAE-CQSZACIVSA-N 495.395 5.627 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(Cl)cc2)cc1 9850362 SREAEMUGAYSSMR-DCBAJMHUSA-N 497.979 5.648 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994528 YWDXNCWLOUQFNA-MHZLTWQESA-N 496.607 6.031 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 12416383 WFUQZMQFCWZETK-WGDIFIGCSA-N 488.584 5.896 30 40 JKEB N#Cc1ccc(Oc2nc(/C=C/c3ccc(Br)cc3)nc3sc4c(c23)CCCC4)cc1 13146098 MURKSGQUELJLAF-NTEUORMPSA-N 488.410 7.167 30 40 JKEB CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cccc(Cl)c1)CC[C@@H](C(C)(C)C)C2 15946136 BKOXHMUNFFMCES-ZXAKHJNPSA-N 495.088 7.954 30 40 JKEB Cc1ccc(NC(=O)c2nc[nH]c2/N=C2\SC[C@](O)(c3ccc(C)cc3)N2c2ccccc2)cc1 16949343 QFJVLIHAWHLXHA-YQOMWFLKSA-N 483.597 5.365 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(O)cc2)cc1 19881009 FYZRAKPJTBWNPF-DCFHFQCYSA-N 473.569 5.248 30 40 JKEB Cc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c1C 21722740 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WBFBUANXEBFZCH-BNUIPMERSA-N 495.398 6.362 30 40 JKEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccc(OC)cc1 96793797 LQVYVAYPXNLTIY-ROBQPBDMSA-N 491.613 5.235 30 40 JKEB CCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C(C)(C)CC)C2 97944988 ZPPRJIYDCFBKRH-HXUWFJFHSA-N 463.728 7.935 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCN3CCOCC3)C2=O)cc1 97971150 PRFUNAFPXIHHHL-BSYVCWPDSA-N 476.708 5.349 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(SCc4ccc(F)c5ccccc45)sc3c2)c1O 100370747 PBXBJMOBHMDPDO-CCVNUDIWSA-N 474.582 7.346 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3c(c2)oc2ccccc23)ccc1Sc1nc2ccccc2o1 100474772 NGGKPJASXFJUPY-JFLMPSFJSA-N 465.490 7.537 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4cccc(OC)c4O)ccc3o2)cc1Br 100501309 YMJSBFBIRPFXRJ-WYMPLXKRSA-N 453.292 5.731 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102704047 VNTWEAGBXTYKSR-HOGKFDNTSA-N 490.606 5.945 30 40 JKEB CCCCCCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(Cl)cc1 103124551 NIUNATQGTRUUMM-UHFFFAOYSA-N 499.080 6.892 30 40 JKEB O=P(/C(=N/c1ccc(Cl)cc1)N1CCCCCC1)(N1CCCCCC1)N1CCCCCC1 105894298 GBWMSSQQIXQUMG-IMVLJIQESA-N 479.049 7.149 30 40 JKEB CCOc1cc(/C=C2\CC/C(=C(/O)C(F)(F)F)C2=O)ccc1OCc1ccccc1Cl 110312614 AFFSFTSQHPMQOY-JLWZUKIZSA-N 452.856 6.438 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408540673 AWVZVCXSONESPC-MTDXEUNCSA-N 488.544 5.255 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OCc1ccccc1 408589724 FSMWGNKOAYQUEB-VULFUBBASA-N 498.320 5.301 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)OC)ccc4Cl)c3C)S2)cc1 408761376 JBAJQEPNGCKCBP-UCQKPKSFSA-N 494.016 5.988 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(C)c(C)c2)c1C 408791888 DWMSVJMQEWLINF-VWLOTQADSA-N 452.554 5.452 30 40 JKEB Cc1c(/C=C2\SC(=Nc3ccccc3F)NC2=O)c2ccccc2n1Cc1ccccc1Cl 408850287 KHLYYCFXXJNWBM-OYKKKHCWSA-N 475.976 6.682 30 40 JKEB Cc1cccc(Cn2cc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c3ccccc32)c1 408894864 GMKOQBMFSOGDTE-UHFFFAOYSA-N 450.582 6.041 30 40 JKEB Cc1ccc(COc2c(Cl)cc(C=C3C(=O)c4ccccc4C3=O)cc2Br)cc1 408915465 VQWCIWSBYCKANZ-UHFFFAOYSA-N 467.746 6.453 30 40 JKEB CCCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 408939519 MVHHISRAMVGKBE-UUQTWXEZSA-N 487.441 7.815 30 40 JKEB Fc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@@H]54)cc3)cc2)cc1 408944672 URARDYMXUHPSKQ-VEROYXRLSA-N 474.579 7.982 30 40 JKEB O=C(O)c1ccc(COc2ccc(Br)cc2/C=N/c2ccc([N+](=O)[O-])cc2)cc1 409071217 PYYXMFRASURBRR-FSJBWODESA-N 455.264 5.385 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1cccc2ccccc12 409094944 GORNDDHVXVVOAF-AMVVHIIESA-N 451.448 6.287 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409209270 IMJJDGSGGNEJTC-WRIATZMJSA-N 483.590 5.662 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)N1C(C)C 409217705 FPCXEGLNRNRNTK-JKWKCKJXSA-N 462.575 5.687 30 40 JKEB COc1cccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1O[C@H](C)C(=O)O 409245288 QLEXMWFASXQRGT-MULJJZGSSA-N 486.634 5.485 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(F)cc2)c1 409279277 GXLCNPCKPXMAAN-UHFFFAOYSA-N 494.364 5.883 30 40 JKEB C[C@H](Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1)C(=O)O 409280406 KCEJBYAMFPVFBA-HNNXBMFYSA-N 487.899 5.197 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409303995 IUSWLMOUSWUHNF-UHFFFAOYSA-N 482.418 5.271 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 409308760 YIXPRZFKGSSALD-UHFFFAOYSA-N 482.540 5.814 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409357093 ISDGFADFHVCTTE-DEOSSOPVSA-N 491.661 5.193 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC(C)C 1531291230 GWJQSNQSWOZOQP-JOBSNELWSA-N 485.426 5.408 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCc1ccccc1 1531342952 SVHGXGWPRMFKNP-OGLMXYFKSA-N 490.401 5.963 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 1531383619 OLMXYPLAOMCKPT-LQKURTRISA-N 463.453 5.041 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3cccc(O)c3)sc2c1 703120 CWGJFNJCDAHRJF-QHCPKHFHSA-N 482.517 5.839 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(OC)cc2)cc1 1411023 KDIVRJORMAKKRU-MHZLTWQESA-N 496.563 5.396 30 40 JKEB Cc1cc(C)c2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc2c1 2051911 FAKQLNVYCHJAPZ-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 2742926 FFFDMIVOVHHRNS-UHFFFAOYSA-N 498.439 6.267 30 40 JKEB Oc1c(Br)cc(/C=N\c2ccc3oc(-c4ccccc4)nc3c2)c(O)c1Br 8397988 XMJZFDQNXVCXMP-RMORIDSASA-N 488.135 6.182 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)cc3)sc2c1 8894139 IFBGIGCPASYPSG-HSZRJFAPSA-N 488.996 6.603 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C(=N\c2ccccc2)N1c1ccccc1 8935083 KYQLUVBWCBCUMF-JTUAQWGLSA-N 491.399 8.062 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(Cl)c1)c1ccc(F)cc1 9041024 XCPDRMGRWXMBAO-FQEVSTJZSA-N 482.895 6.011 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1C#N 9310414 AWLNVGZCGNSRAI-FSJBWODESA-N 493.009 6.205 30 40 JKEB C[C@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1-c1ccccc1 9630710 WJTLFSYKRBEBQI-MRXNPFEDSA-N 496.017 5.393 30 40 JKEB CC(CO)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 12436883 SEIYRZPTGWLSDY-AUFGDNKASA-N 479.624 5.106 30 40 JKEB CN(C)S(=O)(=O)c1ccc(Cl)c(/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1 12556081 CCJOGVJZULHVOR-ZVHZXABRSA-N 471.007 5.255 30 40 JKEB C(=N/OCc1ccc(CO/N=C/c2ccc(-n3cccn3)cc2)cc1)\c1ccc(-n2cccn2)cc1 12796015 CNQHOYBEZTWXOA-GKTLAHRSSA-N 476.540 5.159 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)C=C1c3cc4c(cc3CCN12)OCO4 12889963 FKIJDJVKIKBFEB-GOSISDBHSA-N 450.332 5.181 30 40 JKEB biogenic C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc(Br)cc1 14133315 KIVYOQKQVXHXGU-UHFFFAOYSA-N 458.381 5.089 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc4c(c3)OCO4)c(C#N)c2-c2ccc(OC)cc2)cc1 16217369 GCZQNOZXHIUELP-WKULSOCRSA-N 452.466 5.982 30 40 JKEB Nc1nc2n(n1)[C@@H](c1cccc(Oc3ccccc3)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18199825 LZKYXYJJJVEVMT-HJPURHCSSA-N 455.543 5.130 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)c2c1 35165162 SRAHNKGHODKKQF-VWLOTQADSA-N 486.955 5.651 30 40 JKEB CCCCCCCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 100560981 ZOBZHGFSUNHZEV-FZDFQQAASA-N 493.603 6.210 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc(OC)c1OC 101549678 BRDDNTBIPMQMBB-FFTYPLOUSA-N 474.582 5.559 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102368603 NWIOEWSNJDUPFQ-CZNAVJSXSA-N 484.596 5.788 30 40 JKEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102856632 GSLRLYVRLARILY-HOGKFDNTSA-N 466.921 5.442 30 40 JKEB CCCCCCCCCCCCNC(=O)c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1 104131067 FMUMKUZCTGPKDD-UHFFFAOYSA-O 450.474 6.980 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 408614425 CBMWJVKGZUXDQJ-UHFFFAOYSA-N 470.978 5.575 30 40 JKEB CCOc1ccc(/C=N/c2nc(-c3ccc(OC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408722362 HRLLWCCZZAXZLN-WGOQTCKBSA-N 459.527 6.543 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 408739860 GGVWETDJJOWINN-NJZRLIGZSA-N 457.533 7.779 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408753644 KAYUJJAIPCSDDS-ONUIUJJFSA-N 472.610 6.427 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(C)c3C)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408761249 DHFWYZRIAAZFDP-ZVHZXABRSA-N 488.565 5.481 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C(=O)N1C 408930283 UXIQYDFANIRUBR-NHZVUIOOSA-N 457.382 6.258 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(Sc3ccc(C)cc3)o2)S/C1=N\c1ccccc1 408931768 QBNOOVXSDCEEEI-AUERHCTOSA-N 464.612 6.380 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409100146 QAZDYCNOWSIGPU-VFLNYLIXSA-N 486.450 5.771 30 40 JKEB CCc1ccccc1/N=C1/S/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)C(=O)N1C 409175482 RTDRMMCEKUSBLV-VBJFXANNSA-N 481.415 6.814 30 40 JKEB Clc1ccc(COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)c(Cl)c1 409202214 QFRANTCJFYWLFA-OKCVXOCRSA-N 482.794 8.769 30 40 JKEB CCN1C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)S/C1=N/c1ccc(OC)cc1 409248747 IKEAHZMMKZFRKY-AUNKUFDMSA-N 456.365 5.563 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C2=C1CCCC2=O 409268061 YZTJBGOPXBZBRR-UHFFFAOYSA-N 484.596 5.446 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)C)c(OC)cc1C 409303874 OSGDPQWHIICRII-UHFFFAOYSA-N 456.384 5.434 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)cc1 409303982 PFXNVVCJVVKEGV-GOSISDBHSA-N 490.401 6.134 30 40 JKEB O=C(Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])c1ccccc1 409407283 FAZGGNGIGBXZNB-UHFFFAOYSA-N 490.475 5.073 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O 1531276755 YCEPRTLUMJQUMR-JVWAILMASA-N 474.358 5.159 30 40 JKEB C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1sc2ccccc2c1Cl 1454871 HRBXUBIMTRAOSU-UHFFFAOYSA-N 470.963 5.882 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 2188647 YHQUPLBZCVGXMW-JOCHJYFZSA-N 480.992 5.329 30 40 JKEB COC(=O)c1c(/N=C/c2cc(I)cc(C)c2O)sc2c1CC[C@@H](C)C2 2744283 KWXCAVGUOFWIRR-PRMNVEQPSA-N 469.344 5.029 30 40 JKEB N#Cc1c(NC(=O)CSc2nnnn2-c2ccccc2)oc(-c2ccccc2)c1-c1ccccc1 3356411 NHQGIUUDTOIDNY-UHFFFAOYSA-N 478.537 5.192 30 40 JKEB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N 6135444 CHLRKXVXIICTSE-UHFFFAOYSA-N 484.024 7.234 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 6280923 DPNJQHJYWNLWMV-JVWAILMASA-N 489.967 5.120 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 6445610 PHWPZHFHTVPQBC-HXUWFJFHSA-N 452.825 5.170 30 40 JKEB O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 8425965 HTYLLRXUMGOQFV-KGAMWKBISA-N 480.822 8.369 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8837113 UVRPTECKAJYWDH-VWLOTQADSA-N 498.604 6.520 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 9264262 KBDGMDGLEHBNTB-ONOMSOESSA-N 494.978 7.147 30 40 JKEB CC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 9272305 KSLRPAAVPFEONW-JJGJMRCDSA-N 460.397 5.010 30 40 JKEB COc1ccc(/C=C2/S/C(=N/c3ccc(Br)cc3Cl)NC2=O)cc1Cl 9323826 QQQCSKXFWMQKBN-VIZOYTHASA-N 458.164 5.656 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2c1ccc(Cl)cc1 9504714 NDVGDDANAFYTGI-HHHXNRCGSA-N 490.003 5.866 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl 9602055 KADVACVHEHREAK-JMQGSBJISA-N 491.418 7.304 30 40 JKEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(OC)c1 9720887 YCHOXBJJQCQSOX-LMTJQJACSA-N 461.587 5.939 30 40 JKEB N#Cc1ccc(CSc2ccccc2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 9742121 DBBVWEFLFROKDS-UHFFFAOYSA-N 479.609 6.088 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 9969594 NXAMLSYOQJPXDS-DEOSSOPVSA-N 479.960 6.234 30 40 JKEB N#Cc1ccc(/C=N/n2c(-c3ccc(Br)s3)cs/c2=N\c2ccccc2F)cc1 12555548 KIXPCHLIWVOFMA-AJUFRNJBSA-N 483.391 6.166 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O 12661692 OAALXLVVEQAVAA-YOQJUOJJSA-N 478.504 7.282 30 40 JKEB biogenic C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(C)c2)ccc1Cl 13100378 PRYLIJQBBSFSIR-UHFFFAOYSA-N 489.424 6.244 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(C(C)(C)C)cc1 13146329 KWNLSLLGQHAUGZ-DKODJIDWSA-N 478.706 5.994 30 40 JKEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 14201705 FGPSXCLUAMUJGT-UHFFFAOYSA-N 461.631 5.105 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(F)cc1 18159157 IBOGDIMUYJIEHW-PPHZAIPVSA-N 460.936 6.400 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 19798191 SVEPIMXVOAFWDG-QHCPKHFHSA-N 456.369 5.747 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\Cc1ccccc1 28615428 MMKQCPXUTBUZCS-QDJRPKQISA-N 453.633 5.728 30 40 JKEB Cc1c(/C=C2/CC/C(=C/c3[nH]c(C(=O)OC(C)(C)C)c(C)c3C)C2=O)[nH]c(C(=O)OC(C)(C)C)c1C 31820404 FMHUDYTXFMKFFN-AXPXABNXSA-N 494.632 6.317 30 40 JKEB CN(C)c1ccc(/C=N\N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 33782261 VLBYFCRUNOPIOJ-QRAWFLTRSA-N 478.043 5.102 30 40 JKEB O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl)Nc1ccccc1F 34714708 FZQUZCZIKAQONJ-UHFFFAOYSA-N 494.950 5.198 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc2ccccc2c1 59105944 VDPMPKDTSBMJKC-WPWMEQJKSA-N 498.579 6.848 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c(C)n1-c1ccc(F)cc1 59137107 IXVSGZGBVFCEQU-NDENLUEZSA-N 470.367 5.887 30 40 JKEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/Nc1nc(-c3ccc(I)cc3)cs1)C2 100098185 HEZMCODURBLNTC-RLJBYJPOSA-N 451.377 6.029 30 40 JKEB O=C(/C=C(/CC(O)(c1ccccc1)c1ccccc1)Nc1ccccc1Cl)c1ccccc1 100476610 UJXVZCITVQCTJR-QQTULTPQSA-N 453.969 6.845 30 40 JKEB CCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100494977 CNFMCWJNFYPGON-UHFFFAOYSA-N 489.316 6.592 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N/c1ccc(Cl)c(Cl)c1 100499512 BRDQSVJJKROKHM-SHSIKMABSA-N 492.453 6.552 30 40 JKEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 100745053 MURVJQSDIIPTEC-LSAJOGKHSA-N 479.661 6.721 30 40 JKEB biogenic CCOC(=O)c1ccc(NC(=O)c2c(/N=C\c3ccc(N(C)C)cc3)sc3c2CCCCC3)cc1 101892430 PDZHVBUSENODBN-MIXAMLLLSA-N 489.641 6.263 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)/N=c2/sc3ccccc3n2C)ccc1Cl 104992831 GOOPYCNEHXYIMU-SHHOIMCASA-N 498.029 5.016 30 40 JKEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)cc1OCC 408726693 UZPMBWDFYVWKCE-UHFFFAOYSA-N 496.563 5.850 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1ccc(Br)cc1 408737000 GFHMCQSCCUBZOM-AFUMVMLFSA-N 478.371 6.238 30 40 JKEB CCOc1cc(/C=C2\C=C(c3ccc(OC)cc3)OC2=O)ccc1OCc1ccccc1C#N 408742004 MKCJVWXPGIESOJ-OEAKJJBVSA-N 453.494 5.526 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3-c3ccccc3)S2)c(C)c1 408782770 YZIPDCVEFDGWGW-ITYLOYPMSA-N 463.606 6.961 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(Br)c(N3CCCC3)o2)S1 408853352 RJVMCMHFJMTVQQ-YBEGLDIGSA-N 466.788 5.496 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccccc3[N+](=O)[O-])C(=O)N2c2ccc(CC)cc2)cc1 408853936 TVLGMYOHSLNEJV-HXNPFYCNSA-N 457.555 6.528 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccc(C)cc1 408915114 WZDOVFTXFHKGOF-KJIOQGGSSA-N 485.436 7.964 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OCc1ccc(F)cc1 408931947 ADMCJUSWWPTLIJ-MNDYBZJGSA-N 458.455 6.607 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)S2)cc1 408963412 BNNJMCIRAJRHAV-MFKUBSTISA-N 482.565 6.106 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)Nc1ccccc1C 409065515 SWOFCECPZKTIQY-RWPZCVJISA-N 459.571 5.584 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409065636 IJHRSQKYTDIUBT-OEAKJJBVSA-N 460.895 5.165 30 40 JKEB CC(C)(C)c1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(C(C)(C)C)c1O 409085518 SILLNOJHRRUQIG-PCHPKZPRSA-N 450.692 7.822 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)c(Br)cc1OCc1ccccc1F 409085993 XUSSBHOWOXHEMH-XODNFHPESA-N 499.405 6.738 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OCC)c1OCc1ccccc1Cl 409119429 SJXWDUMQCWGCLB-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cccc(OCc4cccc5ccccc45)c3)n2)cc1 409182482 LQOVPAYJHDKYMQ-LQKURTRISA-N 480.549 6.897 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2cccc(C)c2)cc1 409212536 MYXSZTFFQFKLPL-CVKSISIWSA-N 451.364 6.088 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Cl)c1O[C@@H](C)CC 409248978 RVCINUGRVPEDDL-NURKFQMPSA-N 477.001 6.679 30 40 JKEB C[C@@H](Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O 409274651 FKRTWEDTQRRUEA-GOSISDBHSA-N 469.541 5.332 30 40 JKEB Cc1cccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)c1C 409281028 CKKPFWPTBSHSKG-UHFFFAOYSA-N 452.602 6.351 30 40 JKEB O=C(O)c1cccc(COc2cccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2)c1 409283553 JKHBXUCKVWHVNI-UHFFFAOYSA-N 481.552 5.604 30 40 JKEB CCOc1cc(OCC)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409288560 AYNYLCNQDYBWQS-UHFFFAOYSA-N 498.421 5.886 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 409315637 KBGONXCSBPCRMF-CQSZACIVSA-N 484.781 6.468 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccc(C)c(Cl)c4)c3C)C2=O)s1 409334809 IVEFXUZIUJNCNU-AWCWIMQTSA-N 457.024 5.888 30 40 JKEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 702394 GQHJGGQPFAFVLG-HSZRJFAPSA-N 498.560 5.483 30 40 JKEB CC(=O)Oc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 781280 XQBYPMQSPADUCF-UQBPGWFLSA-N 479.598 5.234 30 40 JKEB CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2cccs2)N3)c1C#N 866727 TUPVXPRELFTDSZ-BBRMVZONSA-N 465.526 5.661 30 40 JKEB N#Cc1c(NC(=O)COc2ccc(-c3ccccc3)cc2Br)sc2c1CCCC2 1769360 HLBKPIRAQZZYTO-UHFFFAOYSA-N 467.388 5.946 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3cccc(Cl)c3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2)cc1 2151275 KDHFSQZCBDNTQB-RUZDIDTESA-N 468.984 6.313 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(Cl)c1 2244757 ZCTYXHXAHUHFBQ-UHFFFAOYSA-N 480.399 6.561 30 40 JKEB CCCCCCCSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@@](C)(CC)C4 2313566 HWSSDZMDLNDPNV-NRFANRHFSA-N 450.699 6.365 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc12 2378322 PEUKXBIHNAMYBP-UHFFFAOYSA-N 473.577 5.033 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)Nc1cccc([N+](=O)[O-])c1 3090983 DVYHLVYEWUXONN-WYMPLXKRSA-N 466.519 5.825 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1O 3113166 OPLAODLBZFMBHH-YSURURNPSA-N 458.257 6.175 30 40 JKEB C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O 3840647 HZVKLQYCSHSEIA-DHIFCWHLSA-N 484.731 5.769 30 40 JKEB biogenic,in-vitro Cc1cc(C)c(C#N)c(SCC(=O)N2N=C3c4ccccc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)n1 8450695 ZCFNOLRWMIGGPN-NVQXNPDNSA-N 470.573 5.352 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8915023 VTJBZPNUHNWOON-VWLOTQADSA-N 482.605 6.765 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)cc1 9177645 XXGUIKXUOGBSBB-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9354436 VJEIRBZVWUFLEE-GYCJOSAFSA-N 459.929 5.442 30 40 JKEB Cn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2ccccc21 9422611 UQLSOTOXMRSIOL-YSURURNPSA-N 450.321 6.680 30 40 JKEB CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 9428693 GIGJBXKRJXNQAI-TYPSIBJGSA-N 467.488 5.605 30 40 JKEB Cc1cccc(OCCOc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)c1 9635858 KANWJXCPSVUJJG-PCLIKHOPSA-N 484.419 5.536 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C)cc2)cc1Cl 9969588 SGULYYHUTBGGFK-QFIPXVFZSA-N 451.906 5.419 30 40 JKEB Cc1c(Cl)cccc1N/N=C1/C(=O)N(c2nc(C(C)(C)C)cs2)N=C1c1ccc([N+](=O)[O-])cc1 12372446 GNWQEZFPVVJOEP-NHFJDJAPSA-N 496.980 5.530 30 40 JKEB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(CCC#N)c4)c3N2)cc1OC 12847072 ZCTSHQSVWSTDNY-DENIHFKCSA-N 499.493 5.269 30 40 JKEB Cc1ccc(COc2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2)cc1 15305860 RQOKUQCCXVNVFL-YTTGMZPUSA-N 473.616 8.037 30 40 JKEB CCCCc1ccc(/N=C/c2cccc(OCC)c2OCc2ccc(Cl)cc2Cl)cc1 16639553 ADBBNZSQVYZGNB-STBIYBPSSA-N 456.413 8.064 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)n1ncnc1N2 18197944 VPHQXIPVFDLYFC-UQBPGWFLSA-N 454.555 5.334 30 40 JKEB CCCCN1C(=O)/C(=C/c2c(Oc3ccc(C(C)(C)C)cc3)nc3ccccn3c2=O)S[C@H]1S 26779634 QRFPUKZPWPTGPE-HLBBZWKBSA-N 495.670 5.714 30 40 JKEB CC1=C(C(=O)OC23CC4CC(CC(C4)C2)C3)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 34889888 RTZMSNLKULKPLA-UZAJKYPGSA-N 451.566 5.767 30 40 JKEB O=C(CO/N=C\c1ccccc1OCc1ccc(Br)cc1)Nc1ccc(Cl)cc1 35213008 SEVMUEIKXXTNNI-MXAYSNPKSA-N 473.754 5.671 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 59135504 LSETVFUICAJRQR-MHWRWJLKSA-N 489.297 5.058 30 40 JKEB Cc1sc(N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)nc1-c1ccccc1 59193796 APAUNABDDHLZKE-MZJWZYIUSA-N 468.409 7.450 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@@H]12 59410286 JPGONSRADJKPOD-LEKAPFLCSA-N 462.556 5.142 30 40 JKEB biogenic O=[N+]([O-])c1ccc(-c2sc(/N=C/c3cccc(Br)c3)nc2-c2ccccc2)cc1 59463661 VXVZMVVEBQYVHR-ZVHZXABRSA-N 464.344 6.898 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=[N+]=[N-] 77319606 JABIDXRKILOWSQ-UHFFFAOYSA-N 463.839 12.239 30 40 JKEB in-vitro C=C(C)COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)cc1OC 85879838 SBJNAXQSNTTZLH-UHFFFAOYSA-N 459.502 5.541 30 40 JKEB biogenic CCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 97944995 SMQMLYSRQFXETB-UHFFFAOYSA-N 469.791 6.616 30 40 JKEB CCCCCCCCOC(=O)[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@H](O)c1ccccc1 97949452 WPFJZNLMUCMLGJ-FIRIVFDPSA-N 499.651 6.311 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 100102959 JTUPRECCJOKRBE-LJUMEUDFSA-N 489.040 7.529 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 100393017 VFKBXQMEPZHJHX-TXLBOVLDSA-N 497.447 8.190 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 100439675 QDOLEKHYRPPHEC-YDJIHCHBSA-N 468.387 5.240 30 40 JKEB CCCCCCCCCCCCCCOC(=O)CSC(=S)N(CCC#N)CCC#N 100931963 CMAPAEMQYYQVOZ-UHFFFAOYSA-N 453.718 6.378 30 40 JKEB CC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530203 MSIWNWROWPPODQ-ONEGZZNKSA-N 474.154 6.962 30 40 JKEB CCNC(=O)O/N=C1/CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 118932926 PFRLVNVJKGKXOK-UWVSTUNWSA-N 458.643 5.963 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1OCC 408560793 PCJKBLACNHGTOA-UHFFFAOYSA-N 458.587 5.338 30 40 JKEB O=C1NC(=Nc2ccccc2Br)S/C1=C/c1cccc(Oc2ccccc2)c1 408748894 IUFAWTSETRAGMV-XSFVSMFZSA-N 451.345 6.133 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)S2)cc1 408761068 HGKDJMYKZOQYEW-MIXAMLLLSA-N 487.628 7.297 30 40 JKEB CC[C@@H](C)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 408773279 HUNUIJKODIASKT-KSXCTLEASA-N 470.398 7.271 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)c2c1 408785779 ZEUUXBBPVFIGPF-HMAPJEAMSA-N 452.963 6.182 30 40 JKEB Clc1ccc(Sc2oc(/C=N\c3ccc(Cl)cc3Cl)cc2Br)cc1 408846441 JNZLHQAFKMUONH-AFPJDJCSSA-N 461.595 7.904 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(C)C 408863652 UAYAPTAGMPSHKM-ZJQNQQNASA-N 492.685 7.303 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccc(C)cc1 408911135 IZMJYSLTAYMJIE-KJIOQGGSSA-N 485.436 7.964 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OCC)c2)C1=O 408917169 OEBAXJUQRMFPDH-HZHRSRAPSA-N 477.969 6.140 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1Cl 408929874 PDSQKACZHDHWOK-JTNUTMTLSA-N 495.826 5.612 30 40 JKEB Cc1cc(C)cc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)c1 408947153 ZQRGQEYRBPKURH-KSZZRRNKSA-N 484.643 8.460 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408967599 WAFKFDRMRWJABJ-MFKUBSTISA-N 472.013 6.851 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(OC)c1OCC 409049272 YQYGTTUNEPPBGX-NTEUORMPSA-N 466.406 5.324 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)S2)c1C 409068662 SLCJLSUQBKIPKR-HMAPJEAMSA-N 451.016 7.000 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c(C)c1 409213251 TZGUQOMMQSNTGP-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 409213439 VFHMAKCDGAVUTK-ZMOGYAJESA-N 450.343 5.829 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCc1cccc(F)c1 409213926 ULBIGZFWNYVOCU-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB CCOc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1 409217510 WJKZLJMLZDAPSB-BUVRLJJBSA-N 451.435 5.843 30 40 JKEB CCOc1cccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)c1 409279845 IQSKHWWOFYGBNT-UHFFFAOYSA-N 469.585 6.175 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1OCc1cccc2ccccc12 409304262 KSAOVXGPQYNXPY-UHFFFAOYSA-N 487.603 7.059 30 40 JKEB COc1cc(/C=C2\Cc3ccccc3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409374146 XUJVPHOWKBXEOR-VCHYOVAHSA-N 480.314 5.767 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@@H](C)CC 1531264984 PKIFTUCGFNNWGC-IXORVSQSSA-N 490.829 6.215 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 673681 WQOBWRSZOWXOIK-AREMUKBSSA-N 493.575 5.580 30 40 JKEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3nc(-c4cccc(Br)c4)oc3c1)OCO2 1424962 DDMTUUXBBSSVEO-AUEPDCJTSA-N 466.247 5.645 30 40 JKEB Cc1ccc(OC(=O)c2cccc(I)c2)c(/C=C2\Sc3ccccc3C2=O)c1 2197606 JISMDPHJHAODMJ-BKUYFWCQSA-N 498.341 6.148 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1Cl 2417226 ZUNYVADXLLMXGT-UHFFFAOYSA-N 459.981 5.967 30 40 JKEB CCCCC[C@@H](CC)n1c(NC(=O)c2ccc(Br)o2)c(C#N)c2nc3ccccc3nc21 3189579 VMSQODXEYVJGTH-OAHLLOKOSA-N 494.393 6.595 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 3330732 DYNDQXRJRJYPFO-MUUNZHRXSA-N 488.414 8.716 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccs2)cc(OC)c1OC 4199752 DIESHLONXGYQBO-SGANQWHYSA-N 462.571 5.753 30 40 JKEB COc1cc2c(cc1OC)[C@](C#N)(C(c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)C=C2 5809931 FGSXOHMRIXBYNH-JGCGQSQUSA-N 486.571 6.381 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C 6015322 VCHHAGVVCMAOON-SANMLTNESA-N 474.601 5.725 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCCCC(=O)c1ccc(F)cc1 8809567 PLFBMEREYSPHMT-UHFFFAOYSA-N 493.028 7.896 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2F)[C@@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@@H]21 8934229 KSXCJDGUBNRPFT-NLDZOOGBSA-N 469.519 6.263 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(OC)c(OCc3ccccc3)c2)S/C1=N\c1ccccc1 9311566 ONIWCZVAENPHBN-AJGXWLHTSA-N 474.582 5.525 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1 9329026 VVMDTBLQYSRGRA-QFIPXVFZSA-N 492.959 6.434 30 40 JKEB COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)cc1 9483156 XBLCOFWIHFFTTL-PMERELPUSA-N 495.623 5.628 30 40 JKEB COc1ccc(/C(C)=N/Nc2ncc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 9553376 KUYZLKGIWSUVLO-WYMPLXKRSA-N 470.348 5.524 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1cccc(C)c1 14082116 DNXPZLMZMVMCGI-UHFFFAOYSA-N 461.616 5.602 30 40 JKEB CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)c1ccccc1Sc1ccccc1C#N 14180991 FADLWVXIMIJGSD-UHFFFAOYSA-N 454.555 5.810 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1)c1ccc(F)cc1 14257475 HWSDZRFKVCGBAT-LGJNPRDNSA-N 496.361 6.377 30 40 JKEB Cn1c(/N=C/c2cc(Br)c3ccccc3c2O)nc2ccc(Br)cc21 16363853 PGTDRVINAFCIRK-LSHDLFTRSA-N 459.141 5.708 30 40 JKEB COc1c2c(cc3c1[C@@H](C#CCN1c4ccccc4Sc4ccccc41)N(C)CC3)OCO2 20411811 DTZOGFSUESRHCE-OAQYLSRUSA-N 456.567 5.259 30 40 JKEB biogenic CCOc1cc(/C=N/NCc2ccccc2OC)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 20763235 MONQODHOVJZASM-VULFUBBASA-N 469.925 5.358 30 40 JKEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Nc1cc(Cl)ccc1Cl 84572847 QYYSBSYBLZUDDL-CCVNUDIWSA-N 475.335 6.399 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-] 97951473 MUCUFHKVBAEXFA-AREMUKBSSA-N 486.653 7.361 30 40 JKEB CCCCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 102069501 AUXNOSCVOCPIGZ-UQRQXUALSA-N 464.613 7.606 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 102368636 ZSTWTLZVWMVKNI-CZNAVJSXSA-N 487.600 5.306 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1 102368961 HWZCEXLJOLVYFP-ZHHPLPSFSA-N 462.933 5.144 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 102540228 RSRGGDIJGWMNDJ-AYWGPLOBSA-N 470.550 5.630 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C)cc2)cc1 102886040 YHPKTFRQCRIXDQ-IUKMQXEJSA-N 498.604 6.192 30 40 JKEB O=C1C(Nc2ccc(Cl)c(Cl)c2)=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc21 103321582 ONAAWJHACKRWPJ-QOMWVZHYSA-N 457.338 5.364 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(C(C)=O)cc3)C2=O)cc1OC 109593893 KMVCLEKCBDDGHF-XIEYBQDHSA-N 497.682 7.043 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1cccc(F)c1 408862964 JTEJPLWDXRYWLH-OYKKKHCWSA-N 496.991 6.657 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cn(C)c4ccccc34)C(=O)N2CCc2ccccc2)cc1 408913745 RKKJICZGFZJVSQ-GEZLPURSSA-N 451.595 6.333 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)S/C1=N/c1ccccc1 408929059 PSSBNNPUUWTTMI-WZDJMGEGSA-N 460.603 5.184 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12 409040795 UOXOBHIFCPVQJR-KNBZMSCYSA-N 478.795 6.786 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OCC 409041305 USHCVINUERQYPU-YBEGLDIGSA-N 456.427 5.270 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1cc(Br)ccc1OCc1ccccc1 409059576 QSYNRYRWCXFAEX-ZVHZXABRSA-N 465.376 5.458 30 40 JKEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OC)c1OCc1ccc(Br)cc1 409113404 AQYNLWHESCYDNC-UHFFFAOYSA-N 468.391 6.386 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OC)c1OCc1ccc(Cl)cc1 409114203 DNUSPVXZMAWODT-UHFFFAOYSA-N 486.011 8.061 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 409143670 HYOFZOYEHVAJNT-SMFBRBSGSA-N 457.961 5.183 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409198954 ALJVPVRWMIRCJE-MFKUBSTISA-N 488.403 5.983 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1OCC 409199449 CTVLIMLXYRCBMG-PCLIKHOPSA-N 487.337 6.632 30 40 JKEB Cc1ccc(Sc2ccc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 409250054 VXHWAMRGJQJEMW-OVVQPSECSA-N 456.592 7.956 30 40 JKEB Cc1ccc(-n2cccc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1C 409276166 OKQWDRZFQRMLNJ-UHFFFAOYSA-N 477.406 5.746 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2)cc1C(C)C 409279007 GDFJBVCFIDMRSO-UHFFFAOYSA-N 455.558 5.785 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cccnc1 409293423 YIIPHQNEQQEREZ-UHFFFAOYSA-N 478.394 5.141 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)cc2)cc1C(C)C 409294094 NMYZVLZDDJYXOT-UHFFFAOYSA-N 494.639 6.376 30 40 JKEB C=CCOc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409296020 GTSCGSWQOKZMDW-UHFFFAOYSA-N 496.479 5.174 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2F)c1C 409313060 BCOYMGQEAFQNRD-UHFFFAOYSA-N 481.369 5.540 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C)cc1 409315596 NUAMWHKYAWHNAR-UHFFFAOYSA-N 463.379 5.483 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)cc(OCC)c1OCC 409338011 BIARNWQZQATICR-ULJHMMPZSA-N 475.635 6.772 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Br)ccc2o1 409348693 SBQYTZWOPDSXDX-UHFFFAOYSA-N 495.229 7.239 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409349530 QQJFMALMDZOOJX-UHFFFAOYSA-N 459.358 5.915 30 40 JKEB COc1cccc(Oc2ccc(/N=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)cc2)c1 409378773 ROLWEBJCJLUYDL-ZCTHSVRISA-N 480.564 6.872 30 40 JKEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 1531303029 BEBHQOXSIOXKAB-ZFILKEQLSA-N 478.774 5.312 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(Cl)cc1 1531382571 QEJPDKIFDJYRHK-FDAWAROLSA-N 495.966 6.187 30 40 JKEB CCOc1cc(Br)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382739 JPBLJRVWFXMGKI-CVKSISIWSA-N 478.346 5.116 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1 670838 LZOBUTUXJXUMAW-PMERELPUSA-N 496.607 6.437 30 40 JKEB Cc1c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)c(=O)n(-c2ccccc2)n1C 822706 PGSQHOQUWSTZAJ-ZMOGYAJESA-N 481.306 5.166 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(Cl)c1 1409585 OXZYGFKXDFQNSL-PBBNMVCDSA-N 471.000 6.959 30 40 JKEB O=C(CCCCC(=O)N=C(c1ccccc1)c1ccccc1)N=C(c1ccccc1)c1ccccc1 1677066 FRYXARZFHDTFQU-UHFFFAOYSA-N 472.588 6.675 30 40 JKEB C=C(C)CSc1nc2c(c(=O)n1-c1cccc(OC)c1)C1(CCCCC1)Cc1ccccc1-2 1826935 IQPMOUBWYBWBQI-UHFFFAOYSA-N 458.627 6.334 30 40 JKEB biogenic Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nc3cc(Cl)ccc3c2=O)cc1 2662200 YCJXMLCFSOYUEX-UHFFFAOYSA-N 495.391 5.603 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@@H](C)c3ccccc3)N(C3CCCCC3)C1=O)S2 4109229 JDVABKASCBVMPV-MWVNEDQNSA-N 479.671 6.432 30 40 JKEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N3)cc1 6143650 XLLOQLIKKGQMDY-FQEVSTJZSA-N 498.435 6.242 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(S[C@H](C)C(=O)Nc2ccccc2C)c1C#N 6246252 AQSOFUOBJSKJPE-OAQYLSRUSA-N 493.632 7.032 30 40 JKEB CCCCCCCCCCCCCCCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 8398533 IZXBFWKMUQCMCI-UHFFFAOYSA-N 480.675 5.081 30 40 JKEB N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCCCC(=O)c1ccc(F)cc1 8809583 NMCOHIHXDFYPFD-UHFFFAOYSA-N 476.573 7.382 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2F)[C@@H](C(=O)c2ccccc2)N2c3c(ccc4ccccc34)C=C[C@@H]21 8926461 HYTWHBBKYZBVSF-QQJNOOCOSA-N 469.519 6.263 30 40 JKEB COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc1 9019025 VLILULKVPHHGKL-PZGXJGMVSA-N 480.608 6.750 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc(Cl)c3)sc2c1 9045035 KHCLWXODYVZZRY-NRFANRHFSA-N 494.956 6.033 30 40 JKEB Cc1ccc(/N=C2/S/C(=C\c3cn(Cc4ccccc4Cl)c4ccccc34)C(=O)N2C)cc1 9113842 KBEICMCHVVXLNJ-RBBURTQWSA-N 472.013 6.885 30 40 JKEB C=CCn1c(S[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(c2c1=O)CCCC3 9125486 NRVOTQANIMPIQJ-CYBMUJFWSA-N 485.034 6.080 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 9195301 NCNLROGEIXYMAD-BRJLIKDPSA-N 460.317 5.613 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1)c1ccccc1 9379688 WYWTZOLUYYUAHD-FQEVSTJZSA-N 452.279 5.371 30 40 JKEB COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 9424426 RQEMZMFPLIKWHF-QHCPKHFHSA-N 480.517 5.101 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2scc(-c3ccco3)c2c1=O 9493332 ZJDSIWUQPUUQAG-LJQANCHMSA-N 477.611 5.190 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccoc1C 9634616 YFGWBIMZRWXBSL-UHFFFAOYSA-N 460.584 5.954 30 40 JKEB N#Cc1ccccc1NC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1 12624112 LOBDZVOVVMSTBU-UHFFFAOYSA-N 495.992 5.257 30 40 JKEB COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCC4)c2N1 12848368 ZUILROLVKKEWCW-QFBILLFUSA-N 487.507 5.226 30 40 JKEB C/C(=N\Nc1cc(C)nc(-c2cc(Br)cc(Br)c2O)n1)c1ccc(F)cc1 13548667 IYXHYXSERUHYBO-OPEKNORGSA-N 494.162 5.658 30 40 JKEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 13810295 SWWMEDRJTSODAA-LJQANCHMSA-N 467.780 5.177 30 40 JKEB COc1ccccc1OCCCOc1ccc(Cl)cc1/C=N/Nc1nc2ccccc2s1 13893616 ITVHSHDQSIRUPB-WGOQTCKBSA-N 467.978 6.252 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14133286 MZGPXIOXEYKSHC-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)oc(-c2ccccc2)c1-c1ccccc1 14408499 KCXXDCTUECCLOU-VTNSRFBWSA-N 483.354 8.803 30 40 JKEB N#Cc1oc2ccccc2c1N/C=C1\C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 18066991 FOWGDDFEMBXFJN-ZHZULCJRSA-N 473.410 5.963 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc(F)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18200569 UWMAJMRYCMSLOD-OPAMFIHVSA-N 457.530 5.324 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 19798814 KXODFQBUPQHIPJ-GAJHUEQPSA-N 469.628 5.112 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc4ccccc34)ccc2O1 26842315 YMAKGQRIHPBHER-QLXKLKPCSA-N 465.505 5.535 30 40 JKEB COCc1cc(C)nc(N/N=C\c2ccc(OCc3ccccc3F)c(Br)c2)c1C#N 30902172 NBZCFOAECIUKOF-PPDIBHTLSA-N 483.341 5.335 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 33011546 MRPLCBSJKSYGNI-UHFFFAOYSA-N 488.931 5.001 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)c2c1 35165122 VLKMXAOFJRNBLV-VWLOTQADSA-N 488.490 5.276 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc([N+](=O)[O-])cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720534 KZSZIKCPLWGLGK-PYWPZVNCSA-N 496.032 7.464 30 40 JKEB OCC(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 95681643 OZJOKWZATUYTID-SCSAIBSYSA-N 450.088 5.193 30 40 JKEB CC1(C)CCC(=O)C2=C1c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 96306137 ZTHOSINNHFMSMJ-NDEPHWFRSA-N 488.414 8.716 30 40 JKEB CCCCCCCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccccc1 98045678 ZDSXJBCIYVJLKP-QHCPKHFHSA-N 495.645 5.165 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccc(Cl)cc1Cl 100175892 XTVOSYJRNTXNGU-UCOBTDJISA-N 485.367 5.112 30 40 JKEB COc1ccc(/N=C/c2ccc(Sc3nnc(-c4ccccc4)n3C)c([N+](=O)[O-])c2)c(OC)c1 100332882 HIXPSSOLGPWGMN-MFKUBSTISA-N 475.530 5.309 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 102883324 JRQPSFZTOJLFAJ-MOBKVPTQSA-N 474.513 5.460 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1 102929106 BJYAUVNKQBGQKY-OBVHCKHUSA-N 462.502 5.580 30 40 JKEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1C 107590252 SHNLPWMLZDVJSF-UVHMKAGCSA-N 475.445 5.798 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4ccccc4)N(CCCOC)C3=O)cc2[C@@H](C)CC1(C)C 223580874 ZXSRGROFORIVPE-XEMRYNJFSA-N 491.701 6.748 30 40 JKEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 226341445 YDTQMGZTJSRAFS-GQCTYLIASA-N 474.565 6.178 30 40 JKEB C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2cc(Br)ccc2o1 408597151 XNJPAFMXNGTKSS-UHFFFAOYSA-N 499.346 5.523 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 408691780 PXONWGRDVOKDBP-KPKJPENVSA-N 471.778 6.895 30 40 JKEB O=C1/C(=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)Sc2ccccc21 408731585 LYHQKVDUVVOPMT-ANYBSYGZSA-N 455.582 8.141 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCc1ccccc1 408788050 AKGPHDBPHOTVOF-JQTKYWOZSA-N 486.637 6.165 30 40 JKEB O=C(O)CCOc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1 408856161 JHZBVICEWYFQMR-ZOBKUTJXSA-N 468.550 5.616 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC(=O)c1ccccc1 408887166 OOZCPAFPNHBTQV-STZFKDTASA-N 464.930 5.459 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1 408935694 DJPHFCQBUIBZGD-QYDGWAMYSA-N 474.579 7.982 30 40 JKEB Cc1nnc(Sc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2[N+](=O)[O-])s1 408988366 DHIUWDWCMTYBKG-SXGWCWSVSA-N 489.991 5.451 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)ccc1OCc1ccccc1Cl 409035865 QNKPCTWXQHIZFY-FLUNURKVSA-N 463.180 6.286 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409083916 WQFRWMUXVCKEEX-UTJGKEGISA-N 491.701 7.019 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(OCC)c1OCc1ccccc1 409138528 DEHAWDTXUVCIOS-NLRVBDNBSA-N 491.653 7.009 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 409216476 LNNPCPJBEGWZEF-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(F)cc2)c1C 409280116 INMCDZJTPLKDIB-UHFFFAOYSA-N 467.342 5.150 30 40 JKEB C=CCn1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409283239 RQJCRDNGWRMRPU-UHFFFAOYSA-N 463.379 5.479 30 40 JKEB CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccc(Cl)cc1 409339097 DXHUAQMNSPMTBE-AFPJDJCSSA-N 499.839 5.274 30 40 JKEB Cc1ccc(COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1 409408663 YZVXWYFAHMTSTC-UHFFFAOYSA-N 490.519 5.741 30 40 JKEB c1ccc(CN2CCC(/N=C3/NCCCCCOc4ccccc4Oc4ncccc43)CC2)cc1 643572013 YNJYZMQHMNWVFG-UHFFFAOYSA-N 470.617 5.437 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(Br)c1 1531282427 XXURUWALSZPADL-WMJRALALSA-N 479.172 5.023 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(Cl)cc2)o1 1531285251 KBGONXCSBPCRMF-WOLHVBPDSA-N 484.781 6.468 30 40 JKEB CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 729482 HHLNXRDAXAVAFQ-WRONEBCDSA-N 484.596 6.254 30 40 JKEB CCCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)cnc21 2246233 NKSRLGYUTSFCSN-UHFFFAOYSA-N 474.008 6.357 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)c1 2370987 ZAOUMRYOORPFEC-IPPBACCNSA-N 468.948 5.571 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccs1 2758797 JABIRCFKNWNSOP-VOIUYBSRSA-N 488.074 6.059 30 40 JKEB CC(C)(C)C1=CC(C2=C[C@](Cl)(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)=C[C@](Cl)(C(C)(C)C)C1=O 3100867 IVDGXSYXVIWDAE-VSGBNLITSA-N 479.532 7.997 30 40 JKEB N#Cc1c(/N=C/c2cccc(I)c2)oc(-c2ccccc2)c1-c1ccccc1 3662565 YVFDHCLBYRUBRE-JVWAILMASA-N 474.301 6.840 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1N2 4047851 KYEDCNQQRBYURF-SLGOVJDISA-N 458.561 7.458 30 40 JKEB C=CCN1C(=O)/C(=C\c2cn(CCOc3ccccc3[C@H](C)CC)c3ccccc23)SC1=S 6134534 ISJRUFMGJDCQEK-WZGTUUFSSA-N 476.667 6.621 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCc3c(Cl)cccc3Cl)c2C#N)cc1 6157143 RDQKZNSBEALHKF-UHFFFAOYSA-N 477.416 7.895 30 40 JKEB CCCCCCCCN(C(=O)CO/N=C/c1cc(Br)ccc1O)c1ccccc1 8399812 VMZCDIIGQNLJQZ-KOEQRZSOSA-N 461.400 5.899 30 40 JKEB Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N 8445803 VAWSTVNIPIYIAF-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 8872834 QZPKMSUXZULJPM-AFUMVMLFSA-N 499.491 5.238 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccccc1 8983765 OBIBKCBTAYXIRT-PCLIKHOPSA-N 479.583 5.423 30 40 JKEB O=C(O)Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21 9258965 DIBKSAGYUSSPQZ-GDXJAWCYSA-N 457.511 5.123 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccccc1C 9427259 OFEHABICPPVCTH-OAQYLSRUSA-N 466.994 5.550 30 40 JKEB C1=C(c2ccccc2)C[C@H](c2ccccc2)C/C1=N/Nc1nc(-c2ccccc2)c2ccccc2n1 9428037 UANWCBVTRMVOLV-DKGPZMDKSA-N 466.588 7.726 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCCCC2)cc1 9483196 GSWNHSNCGUYRLF-NDEPHWFRSA-N 457.618 5.624 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4F)o3)c2C#N)C1 9877293 GELUZQBUFLQUQP-ZDUSSCGKSA-N 470.595 5.691 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)ccc1OC(=O)c1ccccc1OC 10000879 XOHWRBOUUZXXPK-RWPZCVJISA-N 491.544 6.022 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H](C)c1nc2ccccc2s1 12740204 XROQOWGFQUUNFQ-INIZCTEOSA-N 497.621 5.104 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)cc1 13285963 SSZPRKIMOXRTKC-NLRVBDNBSA-N 486.641 5.385 30 40 JKEB O=C(N/C=N\OCc1cccc(C(F)(F)F)c1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 13470635 OCQPDVAVDUSOGL-HTAPYJJXSA-N 471.435 5.025 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 16735025 NIWXZDKCCDRWBB-HHHXNRCGSA-N 494.522 5.578 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nn1[C@H]2c1ccc([N+](=O)[O-])cc1 17242649 SZZNNUWXCGIZRQ-NRFANRHFSA-N 479.537 5.276 30 40 JKEB C=CCn1c(Cc2csc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)n[nH]c1=S 25681897 MOJGAMYSYACSPX-UHFFFAOYSA-N 493.643 5.135 30 40 JKEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 32634607 DXNSUOMBJDYLHK-NFPRWMPLSA-N 493.050 5.232 30 40 JKEB COc1cc(F)c(Oc2ccccc2)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 34798908 QTYTVPSYGXMDQJ-UXHLAJHPSA-N 465.484 5.886 30 40 JKEB CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21 38140876 ABSUVJKECLPASA-UHFFFAOYSA-N 472.049 6.382 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 58883891 QQBKHGPUIWSYFO-JLPGSUDCSA-N 459.929 5.796 30 40 JKEB O=C1/C(=C/c2cc3c(cc2Br)OCO3)S/C(=N\c2ccccc2)N1C1CCCCC1 100054940 LAYXALAVYXYFGQ-XHOZKXSISA-N 485.403 6.115 30 40 JKEB Cc1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1C 100145858 FSRCQGASYZMPTO-QNKGDIEWSA-N 461.008 8.832 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(Cl)c3)S2)cc1 100172534 ZPHIGTLLTNNLPV-RTGZZVAKSA-N 474.026 5.889 30 40 JKEB CCOC(=O)C1=C(C)NC(Cl)=C(/C=N/OCc2ccc(F)cc2Cl)[C@@H]1c1ccc(Cl)cc1 100926779 MXZOONTVJQBMIY-BWKYPOAKSA-N 497.781 6.309 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OCC 101014685 IHPKIIKNDZUZED-MURKYSCBSA-N 465.637 5.499 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C(=O)N=C2S1 101128108 DICCAYXASLKBFT-ITCQOWKOSA-N 475.662 6.691 30 40 JKEB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1ccc(C#N)cc1 102680109 YGZRZBSAELFSMW-PIKZIKFNSA-N 451.501 6.267 30 40 JKEB CC(=O)Nc1ccc(/N=c2\c(Cc3ccc(C)cc3)c(C)c(C#N)c3[nH]c4ccccc4n23)cc1 102892462 SZKGOXAPTINMIW-VEWQFJOQSA-N 459.553 5.691 30 40 JKEB CC(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103538286 RMCLDVAIKOQXFB-UHFFFAOYSA-N 496.132 6.328 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 103858558 PBJXXBAUGAWQGQ-MOBKVPTQSA-N 461.901 5.143 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 104082431 NTSZSDUYHHILBN-LKUDQCMESA-N 488.094 6.983 30 40 JKEB O=C(O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C\c1cccs1 104135002 FLQGTOKNZSCXLT-GZSUAHBPSA-N 457.620 6.346 30 40 JKEB O=C(O)c1ccc(/N=C2\S[C@H](Cc3ccccc3Cl)C(=O)N2[C@H]2C[C@H]3CC[C@H]2C3)cc1 107624031 AALNWYQLZKPQCJ-ICPRFUCISA-N 454.979 5.401 30 40 JKEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 107831524 IHOBVFHHWUZYEH-LSFURLLWSA-N 461.212 5.153 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(C(C)C)cc1 408702775 QSRXYJXDQNLOPS-QHCPKHFHSA-N 466.534 5.112 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(C)cc(C)c3)c2-c2ccccc2)cc1 408741264 OXVCSSOIHLKFIC-QCFMCPCVSA-N 498.626 8.355 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc13)C1=C(CCCC1=O)O2 408896837 LIYHIHYAMIIYAA-UHFFFAOYSA-N 468.509 5.726 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 408903075 UJEPWUUWDVIECW-KOEQRZSOSA-N 487.646 6.717 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccccc2)N=C1C(F)(F)F 408971657 KYEGTRYGVOACQF-VBKFSLOCSA-N 451.242 5.362 30 40 JKEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc(OS(=O)(=O)c4ccc(F)cc4)cc3)n2)c1 409016182 SRMFDBPKVJIXEU-ZMOGYAJESA-N 498.517 5.071 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N/c1ccc(Cl)cc1 409086543 QVXLMDAYIXLJMB-RJRBAZHUSA-N 480.973 6.558 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc21 409097806 JLFYXDWKIHDULX-JMIUGGIZSA-N 499.286 6.411 30 40 JKEB Brc1ccc(COc2ccc(/C=N/c3cccc4ccccc34)cc2)c(Br)c1 409187487 RBTOAYNPLPPRME-JFLMPSFJSA-N 495.214 7.694 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)c1 409202200 PZKMSBOJRHIFER-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1cccc(Cl)c1Cl 409290555 UJXGHZCOBNDYAQ-UHFFFAOYSA-N 493.438 7.041 30 40 JKEB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409363607 UXAVDRUKPIIXNZ-UHFFFAOYSA-N 497.715 5.583 30 40 JKEB O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1)Nc1cccc(F)c1 409402873 JUPBQGTUUWCKJS-UHFFFAOYSA-N 492.510 5.102 30 40 JKEB Cc1ccc(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCCC[C@H]2C)cc1 606422343 OONPTMUMPLAISM-JETGPMRPSA-N 451.639 7.738 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc(OCc2ccccc2)c1 1531210083 QXJVKHMMLHLAFO-NTFVMDSBSA-N 490.401 5.918 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O 812938 BNABLINVLUQUQD-CPJLOUKISA-N 491.385 6.143 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccc(F)cc3)c2c1=O 1099186 RHRYBTOMGZHISQ-UHFFFAOYSA-N 481.574 5.190 30 40 JKEB O=C1c2ccc3ccccc3c2CC[C@@H]1[C@]1([n+]2ccccc2)CCc2c(ccc3ccccc23)C1=O 1664787 CSGLEMRRRXIZBJ-BZKUTMRRSA-N 468.576 6.250 30 40 JKEB CCc1c(O[S@](C)=O)ccc(C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)c1OC 4107570 ZQQHIMHBIXFDBC-WYOOIXGGSA-N 465.527 5.144 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1 6444475 BMKKRERLNWFVBS-LJAQVGFWSA-N 478.592 6.181 30 40 JKEB Clc1cccc(Cl)c1CN/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 9196070 KBCSZDCJBBWIOT-FJEPWZHXSA-N 458.392 7.273 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 9216364 KBRHCWNGLJKESZ-QTEAAIINSA-N 467.953 5.640 30 40 JKEB CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cc(/N=N/c3cccc(Br)c3)ccc2O)c1 9246259 WEDZHZBGLLGNCJ-AFDPEFSASA-N 486.797 7.977 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 9273073 LSKPQTZHCHDYGX-ONOMSOESSA-N 452.598 6.972 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O)c1ccccc1 11869877 UEBWUPUZTAEAIY-OFCKJYIJSA-N 490.508 5.012 30 40 JKEB biogenic O=C(Nc1cccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1)c1ccccc1Cl 13477168 PJZPBTGUFYARQE-FOKLQQMPSA-N 474.698 5.719 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 13770672 TUCSTWBJZDJSTB-OAQYLSRUSA-N 486.959 5.621 30 40 JKEB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2CC)cc1 13871503 OLRUZTPBWVGESN-MRXNPFEDSA-N 495.674 5.543 30 40 JKEB COc1cccc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)c1OCc1ccc(Cl)cc1 18265982 XLCAAFQHUBHXIY-BKUYFWCQSA-N 485.392 6.473 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 19798093 HXHNNSXBXVCMTP-OAQYLSRUSA-N 491.369 5.135 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20264527 NKWODJQDRYNUBA-SANMLTNESA-N 494.632 5.184 30 40 JKEB CN(C)/C=C(\C=N\OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1 29763301 FXJMTWDBKRIUPT-KTNWWYKBSA-N 461.176 5.887 30 40 JKEB COC(=O)c1sc(N/C(S)=N/C(=O)c2sc3cc(Cl)ccc3c2Cl)c(C#N)c1C 33621345 KBDRDAYNMROZTM-UHFFFAOYSA-N 484.411 5.774 30 40 JKEB CCn1c(C)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 33730213 TVNONWVLEXBVTO-GIBKVHAFSA-N 459.549 5.196 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@@H]3CC[C@@]21C 36371729 WFMIEDXFOXOURC-TZVUQCCTSA-N 478.761 9.353 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 59249589 ZKKUEVUEADUSQR-UCQKPKSFSA-N 474.538 5.172 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)c(C)c1 59459416 CKIXWFXVFPAQCX-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2cccc(I)c2)sc2c1CCCC2 59676483 QEUWSBIFFMZQCW-ZVHZXABRSA-N 486.378 6.234 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(I)cc2)cc1 100028945 RKQITZSLASZIPH-UHFFFAOYSA-N 494.417 7.455 30 40 JKEB O=C(Nc1ccccc1Cl)[C@@H]1CC(=O)N(CCc2ccccc2F)/C(=N\c2ccc(F)cc2)S1 100129126 PJZYDUUNGJMRSD-CVRXZBCSSA-N 499.970 5.821 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)c1O 100511281 OGKATDMYTKHECJ-MZJWZYIUSA-N 479.374 7.020 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 102501195 KCIBFHDPJBZZTB-JBCNATCCSA-N 492.578 5.310 30 40 JKEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 102608160 RIOZDYAPXGHEJF-CZNAVJSXSA-N 496.519 5.197 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(Cl)c1 102726261 PGKCXWSUUSGABQ-NPJIAGGLSA-N 491.971 5.296 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccs3)cc2)c1 102732259 XXELUSMHUMEQFY-CJJGVWJISA-N 496.588 5.652 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1 102866003 RVEAWXFMFFOWPE-YDJIHCHBSA-N 496.997 6.036 30 40 JKEB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)C(=O)NC1(C#N)CCCCC1 103140795 TUAFYFNDFKTPAX-JUJXNAJKSA-N 495.579 5.315 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@]13CCCC[C@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23 105314985 ORCOQVONIHTFKF-QAKPGMJFSA-N 467.616 7.694 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118933642 PDESBZHGZFQUNA-KGBGALGJSA-N 498.792 8.555 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@](O)(C1)C[C@H]1O[C@@]13[C@@H]1CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)C[C@H]1O[C@]132 123268162 RNDSCFXAHGRQTL-RJYHOBHCSA-N 488.709 5.663 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2Cl)cc1 408531657 PVSILBIQEUDCSD-BKUYFWCQSA-N 469.393 6.772 30 40 JKEB C=CCOc1c(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cccc1OC 408532291 NUIDEIKGLSZMRW-WQRHYEAKSA-N 450.343 5.803 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c(C)n1-c1ccccc1Cl 408589281 LDORJFOEVGXCNJ-HNSNBQBZSA-N 475.979 8.297 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1cccc2ccccc12 408594492 SZGUVGPVJGWBIG-MUFRIFMGSA-N 490.943 6.930 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c2ccccc21 408634977 WASOWZHAQBPSCJ-CFRMEGHHSA-N 451.507 5.920 30 40 JKEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc(OC)c(OC)c2)ccc1O 408721642 WEHYISFNJFEMQK-BRJLIKDPSA-N 482.334 5.246 30 40 JKEB CCOC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)c1 408786283 OHGJKVNNZOYZNO-QFEZKATASA-N 486.353 5.934 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1cccc(C)c1 408788666 FDKHIXFRXNBFFY-MHZLTWQESA-N 495.575 5.714 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2CCc2ccccc2)cc1 408914280 UJIFPDPWOLGRFY-OQNHBUHUSA-N 459.527 5.456 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCCCC4)cc3)SC2=Nc2ccccc2)cc1 408962466 YKJRIBRQLBEXBX-YOWFULMBSA-N 483.637 6.490 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)SC1=Nc1ccc(Br)cc1 409014460 PJYAQGUHRWRJMP-MPZUNYIRSA-N 457.324 6.082 30 40 JKEB COC(=O)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409077826 AENZGMIKEFPLCJ-MGMNCFQJSA-N 474.626 6.689 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)ccc1OCC(C)C 409089126 HIBUSXTVKRQJCY-OHOAJJLFSA-N 487.065 7.034 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OC)c1OCc1ccccc1F 409117828 OKFCGJNQKIHHLJ-UHFFFAOYSA-N 469.556 7.546 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccccc1F 409208667 DNSHKWGTFFNUGY-OFSKBFHASA-N 490.644 7.638 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409222159 BXFFPSUGLVQVHB-CVKSISIWSA-N 498.560 5.455 30 40 JKEB Cc1cccc(CN2C(=O)N/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)c1 409236114 RCUIQGAMAMDBAZ-CVKSISIWSA-N 460.537 5.271 30 40 JKEB COc1cc(C)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1C(C)C 409287061 YDICCJKNMAEDRW-UHFFFAOYSA-N 485.971 6.786 30 40 JKEB CC(=O)n1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409294258 ATXLPOBJLSJEGO-UHFFFAOYSA-N 480.911 5.960 30 40 JKEB CCN(CC)c1ccc(/C=N\N2C(=O)CSC2=S)c(OCc2ccc(Cl)cc2Cl)c1 409331889 PGZVZURMEUHCQR-MYKKPKGFSA-N 482.458 5.613 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)o2)cc1[N+](=O)[O-] 409380855 BHGSOHQNSUWOBF-MZJWZYIUSA-N 453.410 6.899 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1OCc1ccc(Cl)cc1 409401869 FNECMMWHSOUXRA-UHFFFAOYSA-N 465.940 6.178 30 40 JKEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(F)cc1 409403978 ODMYVUFYRZSFHA-UHFFFAOYSA-N 486.550 6.396 30 40 JKEB CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083807026 RSPMNSNOKBJEGR-UHFFFAOYSA-N 474.179 6.125 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OC(C)C 1531245138 PZFZRGSRIJJYEO-HZZGJGATSA-N 487.354 5.250 30 40 JKEB CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(OCC)c1 1531249791 WRVYUSIEBISBLL-CAUYNWHBSA-N 472.383 5.352 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CCCCCC)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037875649 ZHEAHGIYFOIYEM-ZRIOWSNCSA-N 499.091 8.197 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl 2055208 OOLQGCGKGUSZQQ-HXUWFJFHSA-N 450.406 6.331 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1OC 2440370 WXPUQKFSAKEICA-UHFFFAOYSA-N 469.589 5.630 30 40 JKEB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccccc1C(F)(F)F 2799863 NPOJPXBAPAJGJE-UHFFFAOYSA-N 475.389 6.051 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 3666506 QLTWPZSBBOWKSR-UDWIEESQSA-N 489.811 7.117 30 40 JKEB CCOC(=O)C(Sc1nc(-c2ccc(OCC)cc2)cc(-c2ccccc2)c1C#N)C(=O)OCC 6090078 NJSBZQWARCLLNK-UHFFFAOYSA-N 490.581 5.273 30 40 JKEB C=CCN1C(=O)/C(=C\c2cn(CCOc3ccccc3[C@@H](C)CC)c3ccccc23)SC1=S 6134592 ISJRUFMGJDCQEK-HLNOYYKJSA-N 476.667 6.621 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 6406330 XVIZQTHDEXETNL-QHCPKHFHSA-N 497.469 5.814 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(C)o2)cc1OC 6407832 ACBYBEAGYDHYOL-WINIVTDRSA-N 479.573 5.166 30 40 JKEB CCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)OCC)cc2)cc1 8383557 DJMLTASXHIZBGN-FGZHOGPDSA-N 498.616 6.133 30 40 JKEB CC1=C/C(=N\N=C2\N=C(O)[C@@H](CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)CC(C)(C)C1 8385292 WVIJYAYJLQHAHY-UVHCEKQDSA-N 486.947 6.238 30 40 JKEB Cc1cc(C)c(C#N)c(SCC(=O)N2N=C3c4ccccc4CC[C@H]3[C@@H]2c2ccc(F)cc2)n1 8450693 ZCFNOLRWMIGGPN-GJZUVCINSA-N 470.573 5.352 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)nc1C 8779295 OZRVMHIZORIBOV-LJQANCHMSA-N 496.610 5.596 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)sc2c1 9357748 CIUBYOLJYKSGOB-PEBXRYMYSA-N 488.590 5.773 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3)cc2)c1 9462477 YOWJYMGUPCDLFZ-MUUNZHRXSA-N 490.559 5.748 30 40 JKEB COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)N2c3ccc(Cl)cc3C=C[C@@H]2C1(C#N)C#N 9761136 DAVNPVCJKZASKF-PFBJBMPXSA-N 479.967 5.941 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 13842956 ABRKNKNJNBPSAS-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2)cc1OC 18283419 RAFBYHAWWPKEAX-DNOBIOAJSA-N 460.961 6.337 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cccs2)cc1Cl 20150125 YPVSRJDAJQFGMO-OAQYLSRUSA-N 477.026 5.110 30 40 JKEB COc1ccccc1CN/N=C/c1cccc(OCc2ccc(I)cc2)c1 20762914 BLSCRIBDHGWUIT-ZVHZXABRSA-N 472.326 5.003 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c(C)n1-c1ccc(F)cc1 22743201 FRKCRWDCYHKFPI-CAQPMQTCSA-N 485.628 6.854 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccccc1Cl 35645508 QDHOFHAIUXHLCI-LPYMAVHISA-N 468.937 5.958 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1)Nc1ccccc1[N+](=O)[O-] 59474787 DZJRFIKFQVFYOD-FSJBWODESA-N 493.526 5.594 30 40 JKEB COc1cc(/N=C/c2cc(Br)ccc2O)ccc1NC(=O)c1cc2ccccc2o1 95482061 YRESOHAQAFUIIP-DHRITJCHSA-N 465.303 5.912 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC(CN1CCCCCC1)CN1CCCCCC1 97951228 QIBWTOPJBAYCEB-UHFFFAOYSA-N 492.833 8.132 30 40 JKEB CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 97953151 IKKHZRYJXCNXGP-XMMPIXPASA-N 499.659 5.694 30 40 JKEB CCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)cc1 98048298 ALNYMGBRUOSPSR-UHFFFAOYSA-N 487.600 6.499 30 40 JKEB biogenic CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C(=O)N=C2S1 100122890 ZXRKNYXKRWZFCE-OCTOJFLBSA-N 464.547 5.624 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21 100200230 MREZVDUAAHWJPA-CNPBBGJZSA-N 492.069 6.947 30 40 JKEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 101313628 DMNHJTGVEJNYRR-ZLYDLHQSSA-N 481.548 5.197 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(Cl)c3)N(c3ccc(F)cc3)C1=O)S2 102144977 JIMLVCDQURSHSO-RMEKRLHFSA-N 498.004 6.666 30 40 JKEB COC1(OC)[C@@]2(Cl)C[C@H](CC#CC(C)(C)Br)[C@@]1(Cl)C(Cl)=C2Cl 222073784 GCKPGMDLCQIZGI-CUOATXAZSA-N 451.015 5.220 30 40 JKEB CCCCCCCOc1ccc(C(C)(CC(C)C)c2ccc(OCCCCCCC)cc2)cc1 261508490 TWRZHSJGYYAWSD-UHFFFAOYSA-N 466.750 9.737 30 40 JKEB C=CCN(C(=S)Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 408735963 YUODQBZWVNYWQV-UHFFFAOYSA-N 473.601 7.320 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cccc2ccccc12 408751892 ABJCVUGKWTXIDY-JVWAILMASA-N 486.484 6.080 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N/c1ccc(C(=O)O)cc1 408793079 NDZCPEDOUAXRGG-AMQQTSRNSA-N 489.509 5.106 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccccc3F)o2)S(=O)(=O)c2ccc(C)cc2)cc1 408827882 KXBPLMZTIADCOW-STBIYBPSSA-N 476.573 6.177 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1cccc2ccccc12 408879681 DOEVSGRLGOYZFG-MFKUBSTISA-N 456.414 5.321 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccccc1 408914796 XSKDDPIORDTFOQ-DBSKITMISA-N 467.388 6.723 30 40 JKEB Fc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@@H]54)cc3)cc2)cc1 408944674 URARDYMXUHPSKQ-YSCUOVIOSA-N 474.579 7.982 30 40 JKEB Cc1cccc(COc2ccc(Br)cc2/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1 408967602 WAXWUKGKZSBFMD-LPYMAVHISA-N 497.389 6.367 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OC)c(OC)cc2Br)C1=O 409000610 ZJFONMBRSZUCFN-WQRHYEAKSA-N 490.375 5.010 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CCCCCC3)c1 409017674 SSIFNQUUFUXLFO-RDRPBHBLSA-N 459.659 7.093 30 40 JKEB CCn1c(C)c(/C=C2/C(=O)N(c3c(F)c(F)c(C(F)(F)F)c(F)c3F)N=C2C)c2cccc(C)c21 409039564 RMIUNTPTBIQEOL-NTEUORMPSA-N 497.414 6.659 30 40 JKEB Cc1ccc(COc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2Br)cc1 409039650 XBMZVRGYKOKOPL-WPDGFUPNSA-N 487.213 6.050 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=C1/S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 409084223 ANJKLSZAQGLFDR-XJBRANNNSA-N 475.013 6.578 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1Cl 409086948 SDBMSJVGVBJFQR-WCHZNGNQSA-N 499.076 7.225 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Cl)c(OCC(=O)O)c(Cl)c2)S1 409238694 FIOVBWQNUAYCQE-VIZOYTHASA-N 471.749 5.310 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(F)cc1 409293135 JELZWJQYDZDASJ-UHFFFAOYSA-N 481.369 5.711 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCCCC)CC[C@]4(C)[C@@H]3CC[C@@]12C 504568056 QLNPHOFFQQFVKE-JBFRCHTHSA-N 484.809 9.808 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2ccccc2C#N)o1 1531131610 XVRYPUBWRKDYFL-VYYCAZPPSA-N 475.346 5.470 30 40 JKEB Cc1sc2ncnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c2c1C 2087956 LWASGZKAXVMIRP-CQSZACIVSA-N 470.689 6.123 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O 2679470 ULJSAYGJNCTIIC-UHFFFAOYSA-N 470.978 6.079 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cccc5ccccc45)nc3c2)c1 3089520 GYVVMMGFPIDBFT-MZJWZYIUSA-N 457.327 7.175 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(I)cc2)cc1)c1ccccc1Cl 3117364 MKGNWEUSAUHFFA-YDZHTSKRSA-N 461.686 5.914 30 40 JKEB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2c[nH]c3ccccc23)c1 3309601 MKFXAWCKQTUNCU-UHFFFAOYSA-N 464.554 5.327 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1OC 6162496 FXWWEHFJDZHFTF-AREMUKBSSA-N 476.573 5.099 30 40 JKEB C/C(=N/OCc1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@H]3c1ccccc1)c1ccccc1 8756726 WHYTUKZKMRETMJ-TYDYEGSESA-N 497.558 6.504 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821097 ODLNIHZOZLSBGI-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB C=C[C@@H]1C[C@]23C[C@H]([C@H](OC(=O)C45CC6CC(CC(C6)C4)C5)c4ccnc5ccc(OC)cc45)N2CC[C@H]13 8863614 PDOFQGBTKHOAJN-GPEGXQJRSA-N 498.667 6.083 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 9354234 KZFVHMJXAFMPHX-JOCHJYFZSA-N 458.495 5.620 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 9600745 ONJLJRPIIUFQRM-ZBLYBZFDSA-N 493.047 6.111 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc(C)c1 12275772 DPZAXWPTAOCKOE-MOHJPFBDSA-N 454.353 5.072 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4c(C)cccc4C)N(c4ccccc4)C3=O)o2)cc1Cl 12462883 CBJFPYVQDNTCTD-DWOPZNCISA-N 499.035 8.334 30 40 JKEB CCC(C)(C)C1CCC(=Nn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\C2CCCCC2)CC1 12661221 AEYMAESFHUPRQU-ASPUIQIRSA-N 468.667 7.189 30 40 JKEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3Cl)c12 12686938 LVWOBRJIQYHMMM-BUHFOSPRSA-N 473.939 5.966 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)c(Cl)c1)C(=O)C[C@@H]2c1ccc2c(c1)OCO2 13567847 UWQFTJRRSWMWCN-OAHLLOKOSA-N 458.341 5.886 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cccc(OC)c3O)C(=O)N2c2ccc(CC)cc2)cc1 15018370 WBSCECCSPNKGBM-NKXCCORXSA-N 458.583 6.334 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@@H]2c1cccc(O)c1 17242384 DDTSFVMDIJSLCR-HXUWFJFHSA-N 459.571 5.381 30 40 JKEB O=S(=O)(c1ccc(-c2csc(N/N=C/c3ccc(Cl)cc3Cl)n2)cc1)N1CCCCC1 27020402 BKZAVCSNVSNHBK-ZMOGYAJESA-N 495.457 5.738 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 33348757 QWFJRLDMXPWENA-FMCGGJTJSA-N 478.404 6.888 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1OC 35147226 SQKLSYOVJOOTOH-FZTGKGDASA-N 487.527 5.064 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 35164449 MTMQJRBJUIMOHA-VWLOTQADSA-N 493.604 5.465 30 40 JKEB Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1N(CC(C)C)CC(C)C 59489974 TXKKSUYQZWMXJP-VULFUBBASA-N 480.638 5.788 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 59566932 NYNKPQVRJKDWPX-HMAPJEAMSA-N 498.479 7.590 30 40 JKEB CCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C(C)(C)C)C2 97944991 FZUNNTVQRVYKGW-FQEVSTJZSA-N 463.728 7.935 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102642216 FSGHOVKPKGDCEA-FGEDTZIGSA-N 495.619 5.972 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102702064 CACQRJWFTJPLRV-MRJHHRETSA-N 452.894 5.052 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5cccc(C#N)c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118928638 WIRZOMNTRKYXIQ-VGQVKZGTSA-N 473.769 8.428 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C[C@@](O)(C(C)(C)O)CC[C@]34C)[C@H]12 119163386 HFXIUQXSRMWQMD-DGQVRUMGSA-N 456.755 7.530 30 40 JKEB CC(C)N1c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2[C@H](C)CC1(C)C 260570024 TXOPEHJXEWEDOH-JUIKVMHTSA-N 495.692 7.996 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 299872282 NEAZTFMKMHWEKU-QVUKHPCASA-N 458.668 5.033 30 40 JKEB in-vitro CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 408537582 FWGMGFBHUZIXMO-XLNRJJMWSA-N 454.954 5.746 30 40 JKEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1cccc(Cl)c1Cl 408575508 MDDKONGLBOIZKI-UHFFFAOYSA-N 452.293 5.474 30 40 JKEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 408695249 PLHHAVIBICIECD-UHFFFAOYSA-N 487.375 5.067 30 40 JKEB COc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(Cl)cc1 408727483 ZQESXGRHSOPJNL-ROTLSHHCSA-N 485.769 6.012 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc1OCc1ccccc1 408748808 HUSDEZJDYJTNII-HYARGMPZSA-N 495.398 5.928 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cc(Br)cc(Cl)c1O 408775985 LRGWUXYOSPKSJC-LFYBBSHMSA-N 478.582 6.007 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1[N+](=O)[O-] 408880548 JPGLDLWGIBNCJC-YQHGCNTFSA-N 451.548 5.786 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)N1C 408909852 FERKBGUBNIKBRK-KBYIAWMASA-N 476.573 6.210 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 408930792 CCXRFCXULVODDJ-OVVQPSECSA-N 461.518 5.160 30 40 JKEB C=CCOc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408975855 OICBFHZRMRPXKK-OGLMXYFKSA-N 484.581 7.013 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)ccc1OC 409015571 SNTOKICXLXPYLF-UZGKJVJGSA-N 491.838 6.464 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)o1 409077962 GTZUVOLWMUACPV-PJAVDKHJSA-N 463.559 6.698 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4cccc5ccccc45)cc3)c2C#N)C1 409086544 VWKAVFDGMBKFCK-VCKRIQSUSA-N 478.661 8.254 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1F 409209381 DZPQHMAFUMDXBJ-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB C=CCOc1c(I)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OC 409209968 KCAMHHRCAYDEHO-PCLIKHOPSA-N 485.321 6.408 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C#N)cc3)c2C)S/C1=N/c1ccc(OC)cc1 409239045 FRFCVOLBRMHYFZ-FVGZADTASA-N 456.571 5.598 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c(OC)c1 409295493 FMMDAJDFODGUCD-UHFFFAOYSA-N 472.383 5.037 30 40 JKEB C=CCn1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c2ccccc21 409323571 OMBJISQRGHTJRC-UHFFFAOYSA-N 463.379 5.525 30 40 JKEB COC(=O)COc1c(Cl)cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1OC 409379931 CLTAZLYJVYGLAM-KKMKTNMSSA-N 480.860 5.636 30 40 JKEB Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409387984 ZLKWKQULGVBMPN-BHGWPJFGSA-N 457.939 6.045 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(F)cc2)[C@H](CCCC)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 585268284 YWVVMIABZMWLAE-PMIMVTRFSA-N 490.999 6.947 30 40 JKEB CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 1531219184 WRQSFTLRPMPJGN-QFEZKATASA-N 472.383 5.136 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(C2CCCCC2)c1C 1531238292 CRJVFVKDXPAIEP-ZXSUQFSISA-N 483.454 6.478 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2049238373 NBYMYOUPDJRGDD-SCVDQGMDSA-N 488.800 8.891 30 40 JKEB N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1 842726 NMEOXGDLHFEOIM-UHFFFAOYSA-N 465.534 5.747 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 1812136 WCDPURFLRWKEJQ-QGZVFWFLSA-N 481.470 6.340 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 2151413 YLNNJXVDMDJDDZ-AREMUKBSSA-N 499.010 6.321 30 40 JKEB O=C1/C(=C/C2=Cc3ccccc3OC2)Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc21 2204470 GTSSVBHETJEVHP-MYKKPKGFSA-N 451.305 6.507 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O 2424836 AWKGEIVJHAKAPW-JEVXNXMJSA-N 491.337 5.892 30 40 JKEB O=C1N/C(=N\N=C\c2c(O)ccc3ccccc23)S[C@@H]1Cc1ccc(SC(F)F)cc1 2669084 ZMEMPRRFEYAFJN-QZUPYORJSA-N 457.527 5.024 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(Cl)ccc(C)c2Cl)nnc1-c1ccc(F)cc1 3344442 LRJNOHGMJNMDMH-UHFFFAOYSA-N 451.354 5.616 30 40 JKEB CC(C)(C)C1=CC(=CC=C2C=CN(CCCCCCCCCCCO)C=C2)C=C(C(C)(C)C)C1=O 5759597 VAYPFDGIIOIZGZ-UHFFFAOYSA-N 479.749 8.213 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 6015289 YALLDQDMTNFOMG-QHCPKHFHSA-N 495.963 5.500 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 6195983 QXKYIXVIMGBPGK-DWXRJYCRSA-N 493.625 5.700 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)ccc1OCc1ccc(Cl)cc1 8820911 KKRCIJBLKWBFKS-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820990 DFWLRJQBNPFCPN-LPYMAVHISA-N 465.361 7.298 30 40 JKEB COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)n3cc(-c4ccc(Cl)cc4)nc23)cc1 8926339 ALZGKNDXSYKLCD-RWPZCVJISA-N 456.933 6.023 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(Cl)cc1 9301961 GWRGBUFHKHVTFS-FXVLWIDFSA-N 499.047 7.175 30 40 JKEB biogenic C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)NC1(C#N)CCCCC1 9493754 NQIOBWQVNXXCPM-OAHLLOKOSA-N 484.984 5.001 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 9541814 DPNGNOZCPKWKHB-JLCFBVMHSA-N 475.570 5.076 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3nccs3)n2)cc1 9908151 OPRILZFBZCDBIF-UHFFFAOYSA-N 488.594 5.492 30 40 JKEB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 14242613 FCMBMUPZUPSJNZ-LBPRGKRZSA-N 458.996 5.711 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(Cl)cc2Cl)NCCc2c[nH]c3ccccc23)n1 14671506 PETBEFGOQOJXRR-UHFFFAOYSA-N 481.387 5.322 30 40 JKEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1ccc(N(C)C)cc1)c1c(ccc3ccccc13)N2 14945107 HPHGDQIOWYDFOA-JYFHCDHNSA-N 454.570 5.506 30 40 JKEB Cc1c(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2n1Cc1ccc(Cl)cc1Cl 16249804 QKHQIDGPVQORHF-LODFRUGASA-N 498.282 7.446 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1 16525115 QNPHKJCQQJZFJG-YBEGLDIGSA-N 487.393 6.506 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1C 21722040 NSJSITBZCCYEEZ-MHZLTWQESA-N 457.599 5.984 30 40 JKEB O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 22918501 NSCRNYQMQFIWSZ-YCNYHXFESA-N 460.581 5.083 30 40 JKEB COc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3cc(F)ccc3S2(=O)=O)cc1OC 32984503 STSLPGIYHUMCQR-UHFFFAOYSA-N 467.518 5.109 30 40 JKEB Cc1cc(Br)cc(C)c1/N=C1\C(=O)N(CN2CCc3ccccc3C2)c2ccccc21 39381164 JMTLFEMYECMOTJ-FVDSYPCUSA-N 474.402 5.549 30 40 JKEB C(=N/c1ccc(N2CCN(Cc3ccccc3)CC2)cc1)\c1c2ccccc2cc2ccccc12 57227609 OEERFSNVQZXWHI-GZZLJNBRSA-N 455.605 7.066 30 40 JKEB COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1Br 83317899 IEEKXBQSWHYJON-KHHYFDFNSA-N 493.426 6.130 30 40 JKEB Fc1c(F)c(SC(F)(F)C(F)(F)F)c(F)c(F)c1SC(F)(F)C(F)(F)F 97949921 AQEBBDFOKXZNKI-UHFFFAOYSA-N 450.216 6.737 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1O 98086861 ZHVHLWBORZIGHZ-DHRITJCHSA-N 465.303 5.912 30 40 JKEB CCCCCCCC/C(=N\N=C(/CCCCCCCC)c1ccc(OC)cc1)c1ccc(OC)cc1 100165876 AMMREJATYWNWSK-FMWAKIAMSA-N 492.748 9.398 30 40 JKEB Cc1ccc(Sc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])cc1 100329546 HYJOZYWITBXZCV-MTJSOVHGSA-N 453.436 5.317 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@@H]3c3ccco3)sc2c1 102707381 OBIXZTVLYSKRFP-MRJHHRETSA-N 460.511 5.087 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 102924965 RDALMZYRUGVJSD-ZHHPLPSFSA-N 488.540 5.769 30 40 JKEB FC(F)(F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103526384 RCFPDAJMOABPAA-UHFFFAOYSA-N 466.106 6.703 30 40 JKEB CC(=O)c1cc2c(cc1NC(=O)CSc1cccc(/N=C/c3cccnc3Cl)c1)OCO2 215723189 WHOXPTHPTAGRTG-KBKYJPHKSA-N 467.934 5.148 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(C)cc2C)c1C 408789049 NSYMXGXIDLYCAR-VWLOTQADSA-N 452.554 5.452 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@H]4C)C3=O)c2C)c1C 408850070 FFQPSSGKEWIQOQ-AORITNIGSA-N 497.708 7.894 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(OCc3ccccc3F)cc2)sc2c1CCCC2 408856379 HXGXBENKHXPQEW-MNBJERMJSA-N 484.596 7.348 30 40 JKEB Brc1cc(/C=N\c2cccc(I)c2)oc1Br 408956049 ZQRJYKCBOHKKHW-UUASQNMZSA-N 454.887 5.160 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(OC)cc4)N(C)C3=O)c2C)c1 408966750 NXCTVSCJOCPPDY-CLHPWSKPSA-N 489.597 5.513 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(Sc3nnnn3-c3ccccc3)o2)S1 408992004 PUDFMCYMVVJIDE-PDGQHHTCSA-N 494.989 5.260 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OCC)c2)C1=O 409045780 HZOBFAQOIHIGSB-DEDYPNTBSA-N 486.387 5.405 30 40 JKEB Cc1cc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)N(C)C3=O)o2)cc([N+](=O)[O-])c1C 409060897 AAKGYYZFPFJORG-HDNVYYCLSA-N 477.498 5.404 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N/c1ccc(Cl)cc1 409089839 KLDATJIHWRCZEC-OHUCKCTGSA-N 481.961 6.768 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2cc(Br)ccc2OCc2ccccc2Cl)nc1 409102412 ZKJPWQYUBDPGEW-YPXUMCKCSA-N 484.703 6.541 30 40 JKEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409105029 HVBMWLVBTKBBHR-CVKSISIWSA-N 477.477 5.050 30 40 JKEB CC/N=C1\S[C@@H](Cc2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C(=O)N1CC 409147220 XBAKWIRCTIGHAN-AQTDBHCXSA-N 472.010 5.072 30 40 JKEB Cc1c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c2ccccc2n1Cc1ccccc1C#N 409167775 NBQVLVYFLVGBOL-MZJWZYIUSA-N 488.572 5.978 30 40 JKEB C#CCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OCC 409207840 BCQCCWFZPYXDMR-YZSQISJMSA-N 450.332 6.403 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409227573 QBLVYWUPQWFZQV-RGVLZGJSSA-N 475.372 5.612 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409327385 SUMARKLYNRBIKN-UHFFFAOYSA-N 498.808 5.754 30 40 JKEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC 1531384043 UACBWXGTOIYOQG-VUTHCHCSSA-N 453.542 5.472 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 2151136 JCBPGTLQKSFUDE-XMMPIXPASA-N 499.954 5.912 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1 2169582 IAEMQJVEJFRAIE-XDHOZWIPSA-N 474.376 5.479 30 40 JKEB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1F 2219506 VKJGUKZRYGNNNJ-UHFFFAOYSA-N 492.420 5.873 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1cccc(Br)c1 2358454 KETDRUFWYFROCB-UHFFFAOYSA-N 465.214 5.948 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCCCC2)c1 3162226 JENQKYIBQZUPGT-BHGWPJFGSA-N 472.261 5.823 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)sc2c1CCC2 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JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 35164592 KSLGKZLLDYLJFP-AREMUKBSSA-N 496.623 5.705 30 40 JKEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)N(c2ccccc2)C(C)C)=N1 57401846 HBGIONKGLFCZBU-UHFFFAOYSA-N 456.999 5.065 30 40 JKEB COc1cc(C#N)ccc1OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 62573818 NXRUPCXDNBJTQH-UHFFFAOYSA-N 478.483 5.385 30 40 JKEB CCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 64624434 JJMVDGDNGYCDLM-VAWYXSNFSA-N 486.356 8.812 30 40 JKEB in-vitro Cc1cccc(C(=O)Nc2ccc(/N=C/c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)cc2)c1 100507127 QNFHHFCVLJJVLB-UXHLAJHPSA-N 468.940 6.871 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)nc1C 102721761 MOIPRCYPURHORJ-LFVOPCPISA-N 496.610 5.439 30 40 JKEB CC(C)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 102931603 CXZNTKRMFSLVKK-KKYHWDRJSA-N 487.628 7.694 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cccc([N+](=O)[O-])c1 104365239 PCOKKNJGUXTQGU-NFFVHWSESA-N 476.731 7.654 30 40 JKEB 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453.056 5.080 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)cc1 409149530 JDEIVVNUPAWGLG-LYOXXKGGSA-N 484.555 5.492 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(F)c(Cl)c2)C1=O 409175764 CHCGKDCUDUOQTQ-RQZCQDPDSA-N 484.799 6.212 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1 409202585 RTBPESRTVIOKEF-HZHRSRAPSA-N 460.349 5.366 30 40 JKEB CCOc1cc(C)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC 409306996 QQWCOQWGOUSYCI-UHFFFAOYSA-N 497.551 5.806 30 40 JKEB Cc1cc(N2CCCC2)c(C)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409308931 ZQPYDHAHYORHSQ-UHFFFAOYSA-N 481.438 5.556 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)s1 409337445 UWMOQEXOMVVPJP-FXNYWCHVSA-N 459.936 5.130 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1 1531385411 XAWLCFQHWWBLKF-RDRPBHBLSA-N 476.492 5.433 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1OC 720520 LNXSLEXSSAJHRB-QMTYFTJSSA-N 490.987 6.345 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc(-c2cn3ccsc3n2)cc1 936124 GQDANPWNUUADMJ-ZVBGSRNCSA-N 477.181 6.044 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2scc(-c3ccco3)c2c1=O 1465482 QBJBBTVTLVVETH-UHFFFAOYSA-N 475.954 5.427 30 40 JKEB Cc1cccc(-n2c(-c3ccccc3)cs/c2=N/N=C2/CSC(=O)N2Cc2ccccc2)c1 1585223 QRIFZNARFVOLLY-MPCRXZSDSA-N 470.623 6.097 30 40 JKEB N#Cc1c(/N=C/c2ccc(I)o2)oc(-c2ccccc2)c1-c1ccccc1 2289808 MTALQBZRMPZTAK-AFUMVMLFSA-N 464.262 6.433 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc(Br)c1OCC#N 2741208 NRCQXUAONHRHEK-HSZRJFAPSA-N 496.336 5.660 30 40 JKEB COc1cc(/C=N/c2ccc(C(=O)O)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 2903501 PGDAYEMNWKJWTK-LGJNPRDNSA-N 465.914 6.231 30 40 JKEB CCCCCCCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1 3255536 DPKXBMXZNBATEE-UHFFFAOYSA-N 481.065 7.415 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1C 3280495 RFOGCZZUJKBJPJ-UHFFFAOYSA-N 477.033 6.475 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)cc1 6245838 WPJGNNMMDOZXRN-UHFFFAOYSA-N 494.576 6.543 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N 6245882 ZSNMHBLMECFZPE-UHFFFAOYSA-N 483.568 6.474 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 8414772 NRJWCASDYLWVIL-XMMPIXPASA-N 464.537 5.086 30 40 JKEB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc(C)c(C(=O)Nc2ccccc2)cc1C#N 8768664 OUFAAUPEGHBBKK-UHFFFAOYSA-N 485.034 5.370 30 40 JKEB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8821019 CNRAXZYJDKXSIC-LPYMAVHISA-N 465.361 7.298 30 40 JKEB CC(C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 8831573 WXBTUQOKDKSSRK-INIZCTEOSA-N 455.649 5.685 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1 8857102 JBPQQTUFYUHJOS-CRICUBBOSA-N 489.593 5.476 30 40 JKEB CCCCCCOc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1 11992850 OZAMQIMSEZSPOK-BUVRLJJBSA-N 458.425 6.978 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@H]1NC(=O)N[C@H]1C 12445205 LPZXTQNJJLOMQX-XUEUYAKLSA-N 487.431 5.916 30 40 JKEB CC[C@@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)c1ccccc1SCc1c(C)noc1C 12549082 GKSBJAHMQOUVPI-WJHCFOETSA-N 486.062 6.892 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccccc1N2 12652282 TWVMTKPJRZUAKB-MYUZEXMDSA-N 484.939 6.740 30 40 JKEB CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccs1 13127325 VQNMHSMVRBJMQR-CYBMUJFWSA-N 457.650 5.348 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 15008777 WJBLIZMJWDHMFX-KEBDBYFISA-N 464.886 5.406 30 40 JKEB COc1cccc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1 16577904 UPEYDDCGSIMTAK-UHFFFAOYSA-N 483.652 6.624 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18199988 GYOSDWNUWCOOTD-IZHWHUGBSA-N 462.527 5.632 30 40 JKEB COc1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 19855651 YRIKKZMDKFXHMK-VFCFBJKWSA-N 456.567 5.841 30 40 JKEB N#CC[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1Cl 20404958 ZNQYSHGGZWLSBE-NSHDSACASA-N 452.647 5.612 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 20647034 DUCJRBCAYHGVEM-HMAPJEAMSA-N 469.578 5.436 30 40 JKEB N#Cc1cc(Oc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)c(-n2nnc3ccccc32)cc1C#N 24522155 JBDUJXWICKGZEZ-UHFFFAOYSA-N 474.436 5.657 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl 27572033 PCEIFRQUWAAYIN-UHFFFAOYSA-N 463.961 5.629 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 33924473 IWLVGFXPYBXLPQ-WGARJPEWSA-N 488.529 5.903 30 40 JKEB N#Cc1ccc(CSc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)c(Cl)c1 59484610 MYZUQEBPCYBTGB-UHFFFAOYSA-N 466.997 6.829 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ncn[nH]3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21 100200238 DPRCXYJLXRWINU-IITCMDNHSA-N 483.022 5.065 30 40 JKEB C/C=C/Cc1cccc2c(C3=CC(=O)C(c4c(C(C)C)[nH]c5ccccc45)=C(O)C3=O)c[nH]c12 100242421 OCDQUWWJEHEUOU-SNAWJCMRSA-N 450.538 6.396 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1cccc(C)c1C 100527777 JTGAGFOLSHPJJZ-NCELDCMTSA-N 468.380 5.380 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC 101014881 PYSAHORURMIPDL-DQPIFXJKSA-N 451.610 5.109 30 40 JKEB CCCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 102684782 XSQIAHDAFQIGQI-PQHLKRTFSA-N 489.059 8.240 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)c1 102930015 KFRIPSJDSUEFPU-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB CC(C)NC(=O)O/N=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 118929963 YXEKBLFIQYTWRW-FFHHCUAESA-N 473.658 5.943 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(OC)cc2)c1 138573826 OAUGJHZNDQMLII-UHFFFAOYSA-N 482.621 6.350 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C(=O)N1CC 214383184 RMQRCHSYJSNTNW-XXZJRBTDSA-N 488.993 5.328 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/C3=C[C@@H](OC)[C@H](OCc4ccccc4Cl)C=C3)S2)cc1 256055841 WGNOODYMSXCBRC-ARYBFRPVSA-N 481.017 5.733 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 257349713 QNSOCDXXOMBZGN-GINOTJMBSA-N 454.695 7.161 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N(c2ccccc2)C1=S 408729064 CMWWVMIYAKOLOK-XMHGGMMESA-N 493.928 5.238 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccc(C)cc3)nn2-c2ccccc2)ccc1OCc1ccccc1 408737069 HHNYWSAUNSHDEE-RUMWWMSVSA-N 473.576 7.186 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCCC)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408909780 DYQFXLDGOYACIC-KWPJTZOTSA-N 452.620 6.587 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1OC 408935841 OENJWDMRIGVSPX-OHUAKWPISA-N 470.591 5.132 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1O 408935997 JLRNSKLBQGLPKE-ATZHYDLXSA-N 469.541 6.585 30 40 JKEB COc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408937957 KBCQSBYRYCHGPJ-GGJJYIGYSA-N 473.414 7.343 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCCC3)cc2)SC(=Nc2ccccc2)N1CCc1ccccc1 408959765 FKQXBTNDNUNMLU-NDFXULMZSA-N 467.638 6.524 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1OCc1cccc(F)c1)C1=C(CCCC1=O)O2 409045093 FMOBYZNEFSPBPI-UHFFFAOYSA-N 487.354 6.840 30 40 JKEB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409086078 UQQFGOHMUMFQDV-MTJSOVHGSA-N 465.937 5.025 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O 409163699 WONVIHQGRVZYNO-FOKLQQMPSA-N 495.387 6.681 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409209118 GCMWWDJTXVYXGG-DHRITJCHSA-N 464.370 6.137 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409218030 SGDIYNIQXQZFLY-ZMOGYAJESA-N 455.854 6.406 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccccc1Cl 409232029 NMNQIAKFCVWKRZ-KGENOOAVSA-N 454.954 5.349 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)S1 409238270 MHOLBGITMRHSND-LPYMAVHISA-N 452.938 6.258 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O 409245465 UCAREORSDWCYGZ-WESCHGNASA-N 477.630 5.469 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3C)c2C)S1 409247273 LWYCBTBLBRPRAS-WSDLNYQXSA-N 470.425 6.909 30 40 JKEB Cc1ccc(COc2cccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2)cc1 409288761 BVAJZYRHWJFVGG-UHFFFAOYSA-N 451.570 6.214 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1 409289747 OTFQKMHVEGLVAX-UHFFFAOYSA-N 494.345 5.297 30 40 JKEB C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1cc2cc(Br)ccc2o1 409353885 UAJLHIXVWRNGSA-YOEHRIQHSA-N 489.439 5.427 30 40 JKEB CC[C@H](C)Oc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531124512 ZUZLHJTXLPRCST-XFRWHIHTSA-N 456.384 5.516 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 1531310147 MAAUZWJOSPNVDH-VULFUBBASA-N 494.345 5.342 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccccc2)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037879284 KZPUURGOWJTPOJ-JUIYCPNDSA-N 480.963 7.121 30 40 JKEB CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)s1 718187 PMNKPWZDMFFPCI-CRYYWNKWSA-N 460.599 6.307 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1 803968 KCHAKOYZRNLBPU-UHFFFAOYSA-N 461.568 5.359 30 40 JKEB COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cnn(C)c3)C3=C2CC(C)(C)CC3=O)cc1 998843 SSTWFNSKANAZCT-UHFFFAOYSA-N 459.590 5.319 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2 1001100 QEIOSIOLHGWUEY-HSZRJFAPSA-N 483.362 5.341 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)cc1 1411026 DMBKXEDWTTTWID-HHHXNRCGSA-N 496.563 5.396 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1465518 MMYGFUJSRQGZKC-CYBMUJFWSA-N 460.024 5.153 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1 1467873 TYVWSHUAUOYNKL-YHAMSUFESA-N 476.960 6.042 30 40 JKEB Cc1sc2c(c1C)C(=O)NC1=C(C(=O)c3ccc(Br)cc3)c3ccccc3CN12 1751976 VGMKIMPYCGUHJB-UHFFFAOYSA-N 465.372 5.443 30 40 JKEB C#CCOc1c(/C=C2\SC(Nc3cccc(Cl)c3C)=NC2=O)cc(Br)cc1OC 2076174 CZPRBQZLUDFICQ-ZDLGFXPLSA-N 491.794 5.514 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(SCCCC)cc2)SC1=S 2249934 UWJUWGODEBRUKY-QJOMJCCJSA-N 491.707 6.819 30 40 JKEB COc1ccccc1OCc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 2793601 UMHGJOJQLPHDOQ-FQEVSTJZSA-N 474.626 6.611 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OCC)c1 8417894 LDNMEMGQNOXGLQ-JEJOEQLISA-N 472.610 6.157 30 40 JKEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 8952533 KLBNBDZEHMILTB-IOYDYCAWSA-N 491.588 5.775 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccccc4C)NC3=O)o2)c(Br)c1 9311177 CTQIJZXLFHQQSB-NDENLUEZSA-N 453.361 6.218 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1 9374324 CNEOYMPWWVXTKA-HSZRJFAPSA-N 471.981 5.298 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3ccc(N(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 9433977 MVFIWZRWFFMLHS-JOCHJYFZSA-N 458.602 5.409 30 40 JKEB biogenic COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2Cl)cc1OC 9546521 KQZUKMZWRVYODC-XGCWNURASA-N 485.971 6.123 30 40 JKEB COCc1cc(C)nc2sc(/C(C)=N/N=C(\C)c3sc4nc(C)cc(COC)c4c3N)c(N)c12 12445332 YUSOBWNBJHCYSE-HZUVFDMRSA-N 496.662 5.213 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O 12447691 AMKBJFQNGDZPIJ-WGDIFIGCSA-N 471.513 5.597 30 40 JKEB CCCC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1/N=C/c1ccc2c(c1)OCO2 12660571 FGWGUIWWBNELAQ-FDZGDMNESA-N 461.631 6.576 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 13845549 ZKESYXGOODWGIK-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OCc1ccccc1 18195642 NMGSVGCNLKFKLG-SANMLTNESA-N 493.563 5.318 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2cccc(F)c2)cc1OC 35147230 MQAZUIVICOAAOW-OTQLOIIPSA-N 487.527 5.064 30 40 JKEB CN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)S/C1=N\c1cccc(C(=O)O)c1 35656329 CUFXPHSASYMKPF-LEMJEDKYSA-N 478.957 5.851 30 40 JKEB CC(=O)Nc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 100070180 UMLPMMSAUZAFFC-QNKGDIEWSA-N 490.006 8.174 30 40 JKEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N\c3ccc(Cl)cc3)S2)cc1 100107191 TWQUPFJDEWSWDO-JLGRXMNQSA-N 493.972 5.199 30 40 JKEB CCOc1ccc(Br)cc1/C=N/c1sccc1C(=O)Nc1ccc(Cl)cc1 101518570 CTMQDRGJAHABDE-FSJBWODESA-N 463.784 6.566 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 102712866 DHBVQPDZSZBXQW-CZNAVJSXSA-N 493.644 5.786 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2cccs2)/C1=C(\O)c1ccccc1 102867195 UPIKXDMAVUFQTC-WOOAAIBNSA-N 491.619 5.518 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)cc1C 102930851 VQSICZYHAFPQRX-MOBKVPTQSA-N 483.351 5.327 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1 107333410 DWQAJFGGTGZOMQ-LGJNPRDNSA-N 472.397 5.617 30 40 JKEB CCN(CC)C1=C(C)C(=O)[C@]2([Si](C)(C)C)[C@@](OC)(c3ccc(C(F)(F)F)cc3)[C@]12[Si](C)(C)C 195781801 DLZPQSSSLSHOII-SMIHKQSGSA-N 497.750 6.916 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2cccc(Br)c2)c(OC)c1 226337036 HIQPFUWKBOVGCA-BQYQJAHWSA-N 482.168 5.542 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(N=Cc4cc(Cl)cc(Br)c4O)cc3)nc2c1 254441721 AWXCUMAFADKZCQ-AWEZNQCLSA-N 483.793 7.880 30 40 JKEB COc1cc(Br)c(Br)c(C=Nc2ccc(N3CCCCC3)cc2)c1O 254820131 XJPVAKFNPHWTQI-UHFFFAOYSA-N 468.189 5.667 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4Cl)cc3)c3ccccc32)c1 408543683 SBLORAAFPLIVTG-KCSSXMTESA-N 494.978 7.673 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3ccccc3I)cc2)cc1 408551539 NBEBSIBLWMMNRM-FYJGNVAPSA-N 460.296 6.101 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)SC1=S 408573165 IQEFTDIXGZCIQG-UNOMPAQXSA-N 458.992 5.053 30 40 JKEB O=C1/C(=C/c2cc(Br)ccc2OCCO)S/C(=N\c2ccccc2)N1c1ccccc1 408719125 JPDVDZCVXAXKQJ-BIFPGVLTSA-N 495.398 5.629 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc1 408754423 UGRSSNITEVPFKX-KGENOOAVSA-N 484.986 5.308 30 40 JKEB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/c3ccc(C)c(C)c3)o2)cc1 408824339 IBQRDTHXVORNPO-RDRPBHBLSA-N 472.610 6.347 30 40 JKEB COc1cc(/C=N/n2c(C)nnc2S)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408861828 BAHCUPMDZYJNCJ-GZIVZEMBSA-N 457.770 5.305 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCc1ccc(Cl)cc1 408898944 YNQNXYYSEPITQS-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O 408906229 BCYAVHSMFZTOEE-SVBZZGHISA-N 492.644 7.475 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1O[C@@H](C)CC 408909581 HEAFNAMOLMAAQN-KUARTLJMSA-N 483.306 5.221 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C(=O)N2C(C)C)cc1 408914843 WJLDKXOVLXMQSP-KIRHYLPUSA-N 471.409 7.574 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)cc2)c1 409008099 TVYUQRYNTRXBEC-IWIPYMOSSA-N 471.582 5.521 30 40 JKEB COc1ccc(Br)c2c1-c1nc(/N=C/c3c(O)ccc4ccccc34)sc1C2 409043819 AUBJECGRCDOXTI-BHGWPJFGSA-N 451.345 6.095 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409085671 ZMIXDWCORBSZSS-OFSJGCFASA-N 450.604 6.181 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)S/C1=N/c1ccc(F)cc1 409244274 AMMMDONRBFHGII-UCGGZGCLSA-N 471.960 6.650 30 40 JKEB CC[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409277754 BZJOIFQHLMRXMW-INIZCTEOSA-N 499.920 6.795 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC 409285209 NBJITRLYYMXIJN-GOSISDBHSA-N 492.576 5.811 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 409301432 FQJUVIWUKMIVKP-JTQLQIEISA-N 469.202 5.379 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccccc1Cl 409306273 OTWXKFRORZRMFS-UHFFFAOYSA-N 458.993 6.387 30 40 JKEB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409343027 HIOJXCVMOHKOPI-ODLFYWEKSA-N 457.349 5.346 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1 409375038 DLYBOWCSNRHRKM-KBVAKVRCSA-N 459.461 6.873 30 40 JKEB CC(C)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 1081780988 JSANKKKWMLHMFF-RNRKLAHPSA-N 478.500 5.974 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037875600 VWMISPIIEHLNEB-YHZQYDDPSA-N 491.455 7.680 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 1413447 JPDRBVQYYHSTSR-XMMPIXPASA-N 474.919 5.781 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1cc(Cl)ccc1C 1416218 RBTDDOITCUZGDC-JEOADQEBSA-N 462.402 5.757 30 40 JKEB C=C(C)Cn1c(SCC(=O)N(CCC)CCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2257560 GHEQDOKCYNMLBZ-UHFFFAOYSA-N 479.690 5.595 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC 2772117 CQWYXVNTEIMBSB-WXTAPIANSA-N 491.584 5.027 30 40 JKEB Clc1ccc(/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 3066616 LDYOIISDLRGBBD-FSJBWODESA-N 458.686 6.503 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3211598 DYWQRXLEVUDMAN-UHFFFAOYSA-N 494.682 5.877 30 40 JKEB COc1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Oc2cc(Cl)ccc2Cl)c1 3671101 SUPWJJAUSYWYHY-LUOAPIJWSA-N 456.247 7.269 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(c3ccc(O)cc3)C1=O)S2 4109175 PXOAQARAFPIMGO-SLJQUXCSSA-N 475.595 5.888 30 40 JKEB O=C(/C=C/c1cccc(Cl)c1)c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 4118384 BCTWVXAQYPNXSB-NYYWCZLTSA-N 467.757 6.311 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)CCC/C1=C/c1ccc(-c2ccccc2Cl)o1 6142597 VIHFKEGGVNPACV-YGGBKCGDSA-N 475.371 8.733 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(C)cc1 8437405 PPDJPXSHEHYVDM-VWLOTQADSA-N 451.522 5.315 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccc(OCc3cccc(C)c3)cc2)C1=O 8438476 WBLDOCLNIZFMFF-ITYLOYPMSA-N 499.632 6.680 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccccc4)N(CC(C)C)C3=O)c2C)cc1 8450441 XAYNFWLTOMSPIB-VFHZPEHISA-N 459.615 6.363 30 40 JKEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 8738215 ICNLDIIBEWGKKU-WOOAAIBNSA-N 467.780 5.020 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Br)cc2)cc1 9434933 YNXSWOAGWVNLJZ-AFMDSPMNSA-N 459.387 6.737 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9464624 WQIZVCHJIDPPEY-HHHXNRCGSA-N 499.563 5.415 30 40 JKEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2c(Cl)cccc2Cl)C3=O)cc1 9575844 CODIKRMACMYRGC-MTJSOVHGSA-N 477.321 5.386 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(C)ccc1C 13306282 HMXUUHOQKQNZEA-QDJRPKQISA-N 453.633 6.086 30 40 JKEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)c2c3c(sc2n1)CCCC3 13454296 YFKKEGYISLTVAV-UHFFFAOYSA-N 454.646 5.421 30 40 JKEB COc1cc2c(cc1OC)-c1cc(-c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(C#N)c(=N)n1CC2 13576143 VLCVRHNKRQIYFL-UHFFFAOYSA-N 492.362 6.313 30 40 JKEB Cc1ccc(COc2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)cc1 14407963 WIDPJBQTVRWZSF-OURKCWMUSA-N 498.582 5.800 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] 15162716 COXRRSPRZGFZBH-WOLPYFHWSA-N 488.569 5.188 30 40 JKEB C=CCn1c(SCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2sc(C)c(C)c2c1=O 16755240 HTHCAERPDCHEKW-UHFFFAOYSA-N 470.704 6.854 30 40 JKEB CCOc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1OC 20177233 SXWUCOQVSLASGA-JVWAILMASA-N 463.990 6.984 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1O 22713065 PTJOCPZZHYRTDY-KIOJSIHTSA-N 476.642 7.006 30 40 JKEB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(c1ccc(/N=C/c4cc(Br)ccc4O)cc1)(C3)C2 36625092 VPFNYCBSAUJYRW-UGPIDYNXSA-N 468.391 6.218 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(OCC)c1OCc1ccccc1 59105783 HYQRMSNWYQJRGO-KOEQRZSOSA-N 488.584 6.424 30 40 JKEB Clc1ccccc1COc1ccccc1/C=N/C1=N[C@@H](c2ccco2)[C@H](c2ccco2)S1 59461390 KCKFVXCKFICWET-CPMCUDQDSA-N 462.958 7.109 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1 97966958 SOZRVEWTCPVWLU-PGMHBOJBSA-N 477.457 7.624 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2CC)cc1 100259618 DZYSRSIOCYOJBG-RIOWCJPESA-N 459.615 6.425 30 40 JKEB FC(F)(F)c1cc(/N=C/C=C\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 100388037 YRUIBEKLLDGFKP-ARQDNKCWSA-N 494.279 8.090 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 100593510 HPBUSKYDRCOZPM-HRFSGMKKSA-N 491.584 5.114 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N/c1ccc(C(=O)O)cc1 100939942 HPWSAHZEHYRMET-MDUOJIKQSA-N 473.337 6.185 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)C)cc1 102488015 MTOKZCOSBKTSKA-NPJIAGGLSA-N 460.574 5.320 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102515856 IODVGJPRCAFHAP-JBCNATCCSA-N 478.476 5.209 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)cc1 102859760 CKXOTGWMBAIZEC-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1 102894177 GWFKLUXYTNFWHA-LFVOPCPISA-N 493.541 5.189 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(C)ccc3C)c(OCC)c2)SC1=S 408574304 LPHSKNNNIHCOGT-HMAPJEAMSA-N 482.627 5.107 30 40 JKEB CC(C)(C)c1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc(C(C)(C)C)c1O 408748355 CIYFQSZDUDJLDW-YBFXNURJSA-N 477.457 7.186 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1OCc1ccccc1 408754548 WFGYKCYZVKWMGZ-OEAKJJBVSA-N 475.526 5.382 30 40 JKEB COc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C 408777583 CMXLCDIRSGMELV-FSJBWODESA-N 464.734 6.111 30 40 JKEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1 408854435 FTDDRERSWDMLJW-DUVZRXQJSA-N 482.577 5.704 30 40 JKEB COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 408854749 CDDJSJUSNDXDNV-FBHDLOMBSA-N 467.728 6.514 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1OCC#N 408878892 DJBWCIOGSMEOTI-YVLHZVERSA-N 492.782 5.214 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1C 408914071 SIRKYVSVARELRK-GIEPNVOJSA-N 451.595 6.486 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N/c1ccccc1 408928488 AHYQZQVUNHENOA-MGIMXWHHSA-N 476.554 5.374 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1OC 408945094 VWNQKHISZIQCTR-HZUBOICTSA-N 468.984 6.938 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OC)c(OCc4ccccc4)c3)S2)cc1 408956039 ZPTDKRSTNYNYHQ-LFVJCYFKSA-N 460.555 5.565 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1OCC 409074753 VITSBWNKTOYJFA-UHFFFAOYSA-N 493.600 5.101 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c(OC)c1 409080594 ISRBUJFSRZCBGD-ALMWKJIMSA-N 480.630 6.190 30 40 JKEB Cc1ccc(NC(=O)COc2c(Cl)cc(/C=N/c3cccc(Cl)c3C)cc2Cl)cc1Cl 409203434 XYHNVCKRZJVEGK-IPBVOBEMSA-N 496.221 7.685 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409213011 RUJMYWZPNNJXFY-VFLNYLIXSA-N 492.881 7.825 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1C(C)C 409213396 UCWUNKMQJOFZHK-YRTYMPHOSA-N 497.875 7.315 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)S1 409222621 CMVTXGOJZKDKJN-ZVHZXABRSA-N 475.976 6.682 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1C 409231846 KZMFEEIIXBQEJU-SSDVNMTOSA-N 496.976 5.864 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409233571 SYGAGRDKNBIAAO-TUBCOXNZSA-N 481.621 6.631 30 40 JKEB COC(=O)[C@H](C)n1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409290579 MIJUXOMYVQCVRI-SFHVURJKSA-N 490.519 5.381 30 40 JKEB CC(C)(C)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409297953 UYGSJYGFOXQJBC-UHFFFAOYSA-N 462.550 5.660 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc(Cl)c1C 409355008 BBWHZGVRBSBNCU-UHFFFAOYSA-N 487.025 5.443 30 40 JKEB CCOc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409401870 FNGVPKKOIJSCSH-UHFFFAOYSA-N 492.373 5.506 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1 409404996 FQHXEFMGZLRUHD-MFRYECHYSA-N 475.759 5.367 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)CC)c([N+](=O)[O-])c1 1531227094 OKUNDHPECLODFW-KIQCMGJBSA-N 487.354 5.079 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc1OC 729568 ZFXNLNXYSGGIRB-JMQGSBJISA-N 458.533 6.213 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1c(F)cccc1Cl 781347 WPVAQSLILCRTAV-BZQUYTCOSA-N 485.939 5.031 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F 781642 AHPZLLYYUFDYAE-DNOBIOAJSA-N 475.560 5.682 30 40 JKEB COc1ccc(C2CC(=O)C(=CNc3ccc(-c4nc5ccc(C)cc5s4)cc3)C(=O)C2)cc1 1415528 DGKRJEUGUSGXLZ-UHFFFAOYSA-N 468.578 6.292 30 40 JKEB N#Cc1c(NC(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050113 XEGLTKUPVKLBRK-UHFFFAOYSA-N 453.433 5.223 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccccc3)CC2=O)N1 2057972 ZCLMLLJGGQCWRU-QXNWPYRLSA-N 491.631 7.077 30 40 JKEB N#Cc1c(NC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)sc2c1CCCC2 2088986 KSPNVESTIJESSV-UHFFFAOYSA-N 488.410 6.729 30 40 JKEB CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)c(C#N)c1C 2770485 ZCOWHTOFAOPNGR-UHFFFAOYSA-N 496.636 6.495 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F 3286122 GLXFPUXEAXJNNO-UHFFFAOYSA-N 478.398 5.200 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3cc(-c4ccc(C)cc4)nn3-c3ccccc3)cc2)cc1 3664664 IFGNLJDYTCJUDA-RUMWWMSVSA-N 457.577 7.486 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C/c5cccc([N+](=O)[O-])c5)[C@@]4(C)CC[C@@H]32)C1 4410553 NJTDPGNBYCUNCW-FAQSQEHMSA-N 491.628 6.688 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 9008163 AGHYMBPVZUWZBG-FQEVSTJZSA-N 493.447 5.266 30 40 JKEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 9042935 IDKGHWGKWDZODC-AANJROBVSA-N 451.695 8.929 30 40 JKEB CC(=O)Nc1ccc(Nc2c(Cc3ccc(C)cc3)c(C)c(C#N)c3nc4ccccc4n23)cc1 9210933 LHKJTFAUROZMRO-UHFFFAOYSA-N 459.553 6.269 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 9237508 NDFUAZBQJCMAMX-JOCHJYFZSA-N 474.538 5.606 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c2ccccc21 9423019 NLGMJVSHPUSRHB-ZMOGYAJESA-N 479.941 5.699 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccncc3)cc2)c1 9507074 DHDWITCMRPVPIF-MHZLTWQESA-N 491.547 5.143 30 40 JKEB O=C(/C(=C(\S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1ccc(Cl)c(Cl)c1 9561951 YJEICDLPLLEDJR-UHFFFAOYSA-O 468.332 5.933 30 40 JKEB Clc1ccc(-c2nnc3ccc(N/N=C/c4c[nH]c5ccc(Br)cc45)nn23)cc1 12374761 JJHKWSNJSQYRTF-BHGWPJFGSA-N 466.730 5.135 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)c1cccc3ccccc13)c1ccccc1N2 12652119 XBELDQSIKKWVRJ-LJAQVGFWSA-N 478.979 7.314 30 40 JKEB O=C(O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 12956675 PQLAQZXQHUXZEI-BHFHOQOQSA-N 451.357 5.392 30 40 JKEB N#Cc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2 13150005 NOOGHDWEGDDDJR-HEHNFIMWSA-N 473.532 5.779 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 13553132 DHUPQXIDKSOEHV-QHCPKHFHSA-N 454.551 5.950 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1 13686406 SOXDKTRJTYBWJG-AFJIDDCJSA-N 486.999 6.659 30 40 JKEB C[C@H]1CCC[C@H](C)N1C(=O)CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 16035610 GKAKQGNRVNXNPE-CRYGHQKDSA-N 486.612 5.985 30 40 JKEB Cc1ccccc1/N=C1\N=C(S)N(c2ccc(Br)cc2)[C@]12CCOC(C)(C)C2 17197376 VLCWULVAKCYMNH-QFIPXVFZSA-N 458.425 5.921 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3F)nc(O)c21 17242527 QVGHRVYHGSUUKY-OAQYLSRUSA-N 491.588 5.823 30 40 JKEB N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1 32624595 WWJFUHPOFNTXJV-JOCHJYFZSA-N 471.388 6.071 30 40 JKEB N#Cc1cccc(Oc2cccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)c2)c1C#N 35140501 APEWCGVILLGWGC-MUUNZHRXSA-N 492.918 6.657 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164902 KJNQTMVAYCTPHD-MHZLTWQESA-N 480.564 5.560 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 59135486 AGJIXJLODAISOF-MHWRWJLKSA-N 489.297 5.058 30 40 JKEB CCOc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 100038009 SAFUDTIVEMFAPO-RAZDHUMFSA-N 498.582 6.039 30 40 JKEB CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1c(O)ccc2ccccc12 100209617 COQUZLOVLYJFGA-WCMJOSRZSA-N 479.454 7.284 30 40 JKEB C=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cc(OCC)ccc21 100875056 FTESPMOGKLOBNS-QPLCGJKRSA-N 470.591 5.225 30 40 JKEB Cc1cccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)c1 101081070 RWIIYDYETHPRRY-QLYXXIJNSA-N 481.371 5.128 30 40 JKEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102928419 FQFMTZPQVIUQTR-ONLXDWTESA-N 493.600 5.037 30 40 JKEB C=CCc1cc(/C=C2/C(=N)N3C(C)=CSC3=NC2=O)cc(OC)c1OCCOc1ccccc1 103563473 XXNFSNUKDIBAGJ-PAMLCIOASA-N 475.570 5.048 30 40 JKEB O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)S/C(=N\c2ccccc2)N1C1CCCCCC1 103683275 UFTXSOQQQGSJPJ-FONFATMFSA-N 494.458 7.257 30 40 JKEB CC(/C=N\Nc1ccccc1)=N\N=c1\scc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 104265555 GHPDTQCBBSFJKL-SRQPGQAVSA-N 480.424 6.887 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 113833854 PPBJXGMGTBSEOS-HYARGMPZSA-N 461.499 5.074 30 40 JKEB C#CCOc1c(Cl)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1OC 408634602 SGAUXBWOVLFNSW-BOPFTXTBSA-N 477.325 5.282 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1Cl 408702528 HONUPLFFDDQUKG-SFHVURJKSA-N 454.375 5.448 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 408722677 VSPPZSLEJIZDMM-VKVUBDOKSA-N 499.526 5.548 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)c(Br)c3)S2)cc1 408757127 XBFYUCWBIPYMHY-YBEGLDIGSA-N 496.224 5.674 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(F)c4)c(OC)c3)S2)cc1 408763725 JSZKTFAJWDKLPB-IWIPYMOSSA-N 462.546 5.867 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)c2C)cc1 408778789 KSTMSMJWGUHYMI-IWIPYMOSSA-N 473.598 5.779 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C(C)C)c(OCC)cc2C)S/C1=N/c1ccccc1 408930539 YIDCBMZOCXBIIB-LTUYXDACSA-N 452.620 6.158 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc(Br)c1OC 408942873 RBTONTLSOMZNIM-GYWSPCNESA-N 489.413 7.043 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3c(C)cccc3C)N(C)C2=O)c1C 408960091 JIVUPQGOHAPXHE-VYKPKEDGSA-N 457.643 6.816 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O 409001634 JUFYZYAXMICJSQ-ZHZULCJRSA-N 451.931 6.144 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Cl 409057556 KBVSGNUMWFNWLW-UVHMKAGCSA-N 480.380 5.873 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(Sc2ccc(Cl)cc2)s1 409064021 BBUIWFYSXCWTFB-AUEPDCJTSA-N 457.886 6.926 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N/c1ccc(Cl)cc1 409083047 NIUZOTKCPHIBKW-YNJVHSRFSA-N 480.992 7.072 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12 409099521 TYIOQOZMXXPDBZ-IBBHUPRXSA-N 488.469 7.216 30 40 JKEB O=C1/C(=C\c2ccc(OC(F)F)cc2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 409167162 HKRLWAKNAZKIOJ-UQSHPBPOSA-N 450.510 5.961 30 40 JKEB N#Cc1c(/C=C\c2c3ccccc3cc3ccccc23)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O 409197967 STWKYDBEXMDCRA-YPKPFQOOSA-N 477.907 5.933 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=N\c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)ccc1Cl 409201888 OLPPIAMPPUNJON-OZBRXXBKSA-N 495.044 7.611 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(OC)c1OCc1ccc(C)cc1 409210918 MEYKCAXXROGWJH-CIKNCDAESA-N 478.658 6.400 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409214144 RJOQJSWBFWFSNB-ZVHZXABRSA-N 474.376 5.593 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12 409304003 IVBBYZGSSUIWKF-UHFFFAOYSA-N 495.026 6.983 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC#N)c2ccccc12 1531283260 QMMGIFNYQRQEIY-PBEVGHANSA-N 462.351 5.033 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc1OC 883214 SCOMXXQNQUNAMJ-SMSORMJASA-N 468.597 6.807 30 40 JKEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCC(=O)c3ccc(Cl)cc3)ccc2C1=O 2363244 LXLDVBXOWSRYBM-NCQSQGRDSA-N 458.897 5.925 30 40 JKEB COc1ccc(/C=N/OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 2955252 NOSRZVTYZGUJJL-STBIYBPSSA-N 451.482 5.483 30 40 JKEB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(C#N)cc2)c1Sc1cccc(C(F)(F)F)c1 3049154 XWWLTNPHKUKFAF-UHFFFAOYSA-N 493.510 6.486 30 40 JKEB N#Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2cc(C(F)(F)F)ccc2Cl)cc1 3259035 INBAGKSPJVLRTN-UHFFFAOYSA-N 471.891 6.222 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1cccc2ccccc12 3666790 XBIFMBGWMXSVRH-MTDXEUNCSA-N 494.616 7.018 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc(OC)c1OC 4035945 BYQHCZPNRMAELD-SOKVYYICSA-N 472.541 5.398 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccccc1OCc1ccc(Cl)cc1Cl 6473718 VCFBALKDOFPCIR-MTJSOVHGSA-N 455.366 6.464 30 40 JKEB CCCCCCCCCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 8396635 GRYYESVEYGGUEN-XORHMCBKSA-N 464.614 5.065 30 40 JKEB CCCCCCCn1c(/N=C/c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)nc2ccccc21 8400288 SERIRDGCAPIVKX-UZWMFBFFSA-N 485.672 8.385 30 40 JKEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OCC)cc1)c1ccnc2ccc(OC)cc12 8452305 RDNYIXWOKCOROQ-PIFGEPKESA-N 472.585 5.437 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C 8838155 JYDJQWJSOOCYCO-SFHVURJKSA-N 469.906 5.104 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(CC)cc2)cc1C 8905265 MTVMXVGRSIYPND-SANMLTNESA-N 478.633 5.266 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 9033901 XNZIMRUZBOZIBC-SGESODIWSA-N 470.738 7.178 30 40 JKEB biogenic COc1ccc(/C=C/C(=O)c2ccccc2O)cc1COc1cc(C)c(Cl)cc1C(C)C 12445196 AXTDJIUHCKYHJA-PKNBQFBNSA-N 450.962 6.961 30 40 JKEB biogenic,in-vitro COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCC4)c2N1 12848352 ZUILROLVKKEWCW-LPHOPBHVSA-N 487.507 5.226 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCCO[C@@H]3CCCCO3)c(C#N)c(-c3cccs3)c2C1 12855776 KOKGGPSAYSHQSL-VGOFRKELSA-N 456.677 6.468 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 12875329 LDSFBMPNLCLVMM-IRPMOPFJSA-N 483.737 7.647 30 40 JKEB biogenic C/C(=N\Nc1cc(C(F)(F)F)nc(-c2ccccc2)n1)c1ccc(I)cc1 13563094 YQLJAXKEINLHCK-RPPGKUMJSA-N 482.247 5.603 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1 16310059 SSTCDOPCKCOCLF-ZMOGYAJESA-N 493.810 5.020 30 40 JKEB COc1cc(-c2oc(/C=N/c3ccccc3)c([N+](=O)[O-])c2-c2ccc(O)c(OC)c2)ccc1O 17221951 RTEJNTMHKKJOBQ-VULFUBBASA-N 460.442 5.701 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 17242369 LFXLHFJLMZDXSZ-FQEVSTJZSA-N 488.569 5.583 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C/c1cc3cc(Br)ccc3o1)C2=O 20647631 GTXNHNIMGBORDC-BUVRLJJBSA-N 498.417 6.919 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)Nc1ccc(F)cc1F 21722732 DNLMAPLSWBGPGQ-VWLOTQADSA-N 465.525 5.645 30 40 JKEB COc1cc(/C=N\Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc(Br)c1O 31854562 YLSQLXKLOAOCLC-YXSASFKJSA-N 473.179 6.040 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1cn(C(=O)c3ccco3)c3ccccc13)C2=O)c1ccco1 32634048 STIKFUQFHLIDMF-CFRMEGHHSA-N 465.417 5.351 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 33097096 JHLHHDQLSRDRPZ-YQMYXEPDSA-N 495.560 6.528 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 33829848 XUDTWJGGQFHXCR-VFUWXHBOSA-N 484.765 7.568 30 40 JKEB biogenic COC1(OC)[C@@]2(Cl)C[C@@H](CC#CC(C)(C)Br)[C@]1(Cl)C(Cl)=C2Cl 35188557 GCKPGMDLCQIZGI-FZQKWOKYSA-N 451.015 5.220 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F 35973746 BCRITIBDEDSVNX-LNJIKXCHSA-N 467.968 6.182 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OCC)c1OCc1cccc(C)c1 59104501 UBKDTEBRQWFICC-NKXCCORXSA-N 464.631 6.013 30 40 JKEB COc1ccc(OC)c(/C=N/c2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c1 59463706 YFQNCFJETHMNAB-CVKSISIWSA-N 459.527 6.462 30 40 JKEB CCCCCCCOc1ccccc1NC(=O)OC(CN1CCCCC1)CN1CCCCC1 95828102 SWGCRQXFUXPBBK-UHFFFAOYSA-N 459.675 5.925 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc(C23C[C@@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cc1 100484391 ZHWRGVYIQPLOJN-DWKNVBGRSA-N 486.453 7.695 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C\c2c3ccccc3cc3ccccc23)sc2c1CCCC2 100958824 CUKIMNCENAPBHV-DXJNIWACSA-N 466.650 7.746 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1 101189548 VZDQOGQTAXHJIK-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB CCOc1ccc(N2C(=O)/C(=C\Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3C2=O)cc1 102388842 DCASYIRULYGMLN-SVTVQYSDSA-N 483.593 5.783 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)SC1=Nc1ccccc1 252629279 UCPNLUMDFFZLIH-JXJWTFEASA-N 462.527 5.204 30 40 JKEB COc1cccc(Oc2ccc(/N=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)cc2)c1 408545277 XHBWJERUXHRJJS-MUFRIFMGSA-N 466.493 6.532 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 408702693 OOARLBNPIMBTCT-HXUWFJFHSA-N 492.797 5.496 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCCC3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 408726562 OMOGZGHBGCIEGP-BRHJTBNZSA-N 457.599 5.943 30 40 JKEB O=C(O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1Cl 408846310 MRBVIOFITLXKBC-ZHUSSGSBSA-N 470.978 5.740 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1OCc1cccc(Cl)c1 408893116 FMYJKARRELSXBG-BKUYFWCQSA-N 485.392 6.473 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)c2ccccc12 408912423 QGFYKKXCFQUKLK-VXQSOKKJSA-N 488.609 6.429 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)ccc1OCc1ccc(F)cc1 408912582 OAHYPSRVUYQKAS-BQDPPGCGSA-N 490.600 6.600 30 40 JKEB COC(=O)c1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)cc1 408916583 FLEXWCBRBDITOI-MAELQIJGSA-N 458.539 5.286 30 40 JKEB C/N=C1/S/C(=C\c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)C(=O)N1C 408928666 DBKDLEFHLBOANJ-JFDXAFBFSA-N 497.414 5.722 30 40 JKEB C/N=C1/S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)N1C 408929426 JMCAJEQJWPEDMX-SRWYGHAPSA-N 454.393 5.292 30 40 JKEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409076605 BAQITANWEXELSS-GDNBJRDFSA-N 466.342 5.211 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCc1ccc(F)cc1 409106739 OQWJIUUEXRBLCA-ORBVJSQLSA-N 498.274 6.036 30 40 JKEB C=CCOc1c(Cl)cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409118286 NRENFGKYWJHLRY-NRFANRHFSA-N 483.948 5.369 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OC 409198913 MMFKMCZXCBGOHJ-UHFFFAOYSA-N 464.130 5.784 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N\c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2)cc1 409214613 WKSXHEDJMCZGGR-ZDSCIVGOSA-N 485.653 6.847 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409289489 GQUOUCROJQKYIL-UHFFFAOYSA-N 498.336 5.466 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4cccc(F)c4)c(OC)c3)C2=O)s1 409337729 ZFRVEYBFSRYMIX-NEORNSOTSA-N 469.563 5.245 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4cccc(Cl)c4)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409357564 JBFASUWLDLUFIZ-DPNNOFEESA-N 476.963 8.766 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409402198 DLVRCVLRCHOYIU-INIZCTEOSA-N 476.920 5.685 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409405783 VJAYKMGDRNIKFQ-UHFFFAOYSA-N 488.547 5.272 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)c(Br)c1 1531275208 GCUIZZVARDVEFH-FSJBWODESA-N 493.199 5.155 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(C)c4ccccc4c(C)c3c3ccccc23)cc1 1722286 VCRZILDJQIWZMP-STBIYBPSSA-N 452.579 6.384 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3c(OC)ccc4ccccc34)C(=O)N2c2ccc(CC)cc2)cc1 2081842 AEBQXLBMJMGOFI-WITODYBWSA-N 492.644 7.782 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2085738 SLIOGDSNJIRMQP-UHFFFAOYSA-N 467.443 6.094 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 2620523 XKVCKDGNNPMQEH-UHFFFAOYSA-N 489.000 5.387 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c(C)c1 2620908 QXCIKSIOMVEFOO-UHFFFAOYSA-N 486.572 5.181 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1Cl 4108369 CDKPCJDVLSDCLK-NPGCFZLRSA-N 470.063 6.955 30 40 JKEB CSc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1 8437702 KACNTHJFCWAOSF-RUZDIDTESA-N 495.648 6.104 30 40 JKEB CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 8951460 RYEIAYMBQLIFJZ-ORWNMUSCSA-N 481.068 5.758 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9065428 HDNZKPZECBWUIW-XMMPIXPASA-N 484.577 6.095 30 40 JKEB COc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1cccs1 9111810 IMSRTGHJTVDQMB-UHFFFAOYSA-N 493.639 5.157 30 40 JKEB C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9216500 HQQNTUZRFYWGMZ-AOYPEHQESA-N 481.379 6.809 30 40 JKEB COc1ccc([C@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 9272565 NYYAWSINHFPGQF-WWQRRFSMSA-N 489.619 5.882 30 40 JKEB CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 9428417 JPFOKGQLDJGZRP-LECRTAGSSA-N 468.381 5.893 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@@H]2[C@H]1CC=CCC1 9483176 BCRFWEFLTAXQDV-HMILPKGGSA-N 490.047 6.579 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc(CC)c3c(c2C#N)CCCC3)sc2c1CCCC2 12249722 SMFRDRLIHAMTPJ-UHFFFAOYSA-N 483.659 5.242 30 40 JKEB C[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCC5)o3)cc2C1 12987613 MEYFXZZXLNPJNY-NSHDSACASA-N 456.618 5.076 30 40 JKEB COc1ccc(-c2oc(/N=C/N(CC(C)C)CC(C)C)c(C#N)c2-c2ccc(OC)cc2)cc1 13894919 DBXHNBLSUOEORI-UXHLAJHPSA-N 459.590 6.776 30 40 JKEB COc1ccc(-c2cnc(N3N=C(c4ccccc4)/C(=N/Nc4ccc(Cl)cc4)C3=O)s2)cc1 13940536 GJVUBKYWBBAIHE-FAJYDZGRSA-N 487.972 5.691 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 16713718 BYGOFXACDNNQDP-AREMUKBSSA-N 470.569 5.656 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccncc1 16807840 DYYNZLWPDFXHJH-UHFFFAOYSA-N 471.586 5.226 30 40 JKEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)cc1 16953606 SVBKFBLRVPIOEC-FQEVSTJZSA-N 479.989 5.701 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nc(O)c1[C@H]2c1cccc(O)c1 17242426 FEYJTXMGRYBMDM-FQEVSTJZSA-N 494.016 6.034 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C 24080682 QDHCNXWWFLUXMX-AREMUKBSSA-N 478.633 5.437 30 40 JKEB N#C[C@H](C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1nc(-c2ccccc2)cs1 32777091 OIRQRSCLMUNSJW-LJQANCHMSA-N 457.584 5.237 30 40 JKEB COc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3ccc(OC)cc3OC)C2=O)c(OC)c1 34871783 FYFVZINDOFSFFS-MQDDAKQZSA-N 485.580 5.273 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC 36047494 DJLBAKDCUUWTDK-LLFIXNMYSA-N 480.004 6.052 30 40 JKEB C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 95691856 DBCRZHLNYBRGTE-JTQLQIEISA-N 497.317 5.974 30 40 JKEB CN/C(=N\c1ccc(Cl)c(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 96487392 QJAZBPWKQJYDGG-HNNXBMFYSA-N 476.307 5.284 30 40 JKEB CCCCNC(=O)CSc1nc2ccc(/N=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)cc2s1 100177252 HPLLDALHXRBPHD-ZMOGYAJESA-N 471.608 5.030 30 40 JKEB COc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-] 100287160 CBBCNDPZNFMWTD-HUOZHCEOSA-N 459.527 5.276 30 40 JKEB CCCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366550 GCRFDXOLELFSRM-YAWGJYPUSA-N 468.678 6.629 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1OC 101892214 GJAFDNHSYLPRTH-KIOJSIHTSA-N 476.642 6.919 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2F)cc1 102484773 MMLQPVKQTFYXMB-BUANBSPESA-N 488.540 5.687 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1 102490094 YAAAJCVYGKUIJT-ZHHPLPSFSA-N 470.550 5.630 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102881206 AXUWBYITLAFDHK-JBCNATCCSA-N 462.477 5.509 30 40 JKEB Oc1c(/C=N/Cc2cccnc2)c(CSc2ccc(Cl)cc2)nn1-c1nc2ccccc2s1 104256092 XBIZSBLQVCCZMT-MZJWZYIUSA-N 492.029 6.147 30 40 JKEB C[N+](C)(C)c1ccc(/C=C2/c3ccccc3-c3ccc(/N=C\c4ccc([N+](=O)[O-])cc4)cc32)cc1 104335625 QVJDKNOFDJJJOE-IEYHAUSNSA-N 460.557 7.111 30 40 JKEB CCc1ccc(-c2cs/c(=N/C[C@@H]3CCCO3)n2/N=C/c2c(OC)ccc3ccccc23)cc1 105758568 ALAFAOSRHXNRNS-XIKYVJLYSA-N 471.626 5.903 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 113833635 PAIKAWHYRFKHQH-HZHRSRAPSA-N 475.526 5.464 30 40 JKEB C=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)C1 118926279 WMDCGNLQYPRTBP-SJJBYSIASA-N 454.607 5.369 30 40 JKEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 226691546 RGZFREJEEMJRJV-MWMAXQSHSA-N 459.549 5.374 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4)cc3)c3ccccc32)c1 408541425 GGDUWFHBMNVARD-ZCTHSVRISA-N 460.533 7.019 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccc(Cl)cc1 408594057 DUQUZVKNTVFYNK-CCVNUDIWSA-N 499.792 6.503 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2ccc3c(c2)OCO3)cc1 408783912 PCXZMMLQBGNVHW-NHDPSOOVSA-N 499.375 6.193 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 408793936 QXHXCTNCESNMAT-XMMPIXPASA-N 489.930 5.800 30 40 JKEB CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N/Nc2ccc3ccccc3n2)c1Cl 408816178 KUYAHPKBMYEMNQ-LGJNPRDNSA-N 469.328 6.501 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccccc3Cl)o2)S(=O)(=O)c2ccc(C)cc2)cc1 408828687 NNGZTUPVOAXWJU-STBIYBPSSA-N 493.028 6.692 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc(OCc2cccc3ccccc23)cc1 408861394 RMBCDCGYUVHOAV-XYGWBWBKSA-N 454.526 6.450 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 408897457 XBUBXIORDQMZKJ-MTJSOVHGSA-N 489.811 7.117 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C(=O)N1CC 408912209 MJJQYDQWXORTPQ-GEZLPURSSA-N 456.611 6.760 30 40 JKEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 408916699 GHJOGBDDTLBGRG-HYARGMPZSA-N 478.367 5.851 30 40 JKEB C/N=C1/S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4Cl)cc3)c2C)C(=O)N1C 408929408 JIKCUBIEHUXKLZ-YZFSDQBZSA-N 466.006 5.858 30 40 JKEB Cc1cccc(NC(=O)Cn2cc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)c3ccccc32)c1 408967277 UHHBAMZGYLILBW-ZVHZXABRSA-N 484.556 5.619 30 40 JKEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OC 409073925 OCIAFPUZFFJULN-UHFFFAOYSA-N 482.536 5.406 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(O)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 409082485 JHTTXOZTTIKCMV-PYWPZVNCSA-N 467.034 7.261 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc([N+](=O)[O-])o3)c2C(=O)Nc2ccc(Cl)cc2)C1 409083271 SFVRPEQIHHHAOI-JUCPORTRSA-N 485.993 7.057 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 409086171 GCVYHBHHDLTGNP-YCPBAFNGSA-N 486.142 6.628 30 40 JKEB O=C1/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 409098799 LZUZJGWSIFMDBS-GWVUPHRNSA-N 499.060 8.300 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(C)cc1 409100108 PXBKDESSNZJZLL-DHRITJCHSA-N 485.338 5.484 30 40 JKEB CCCN1C(=O)[C@H](Cc2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(OCC)cc1 409147441 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6.050 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(Br)c1 1531282428 XXURUWALSZPADL-ZOCVZFIWSA-N 479.172 5.023 30 40 JKEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)C 1531383163 YVXHROOXQNKCIL-RDRPBHBLSA-N 453.542 5.470 30 40 JKEB C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I 1772820729 BBIVJXVVPCLWJE-UHFFFAOYSA-N 453.992 5.377 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3O)nc2c1 3114261 VPVHNBYAHSQCNC-KIBLKLHPSA-N 451.866 6.143 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OCc2ccccc2)c1 6015359 NYASVJIDKTVDPG-LJAQVGFWSA-N 494.591 5.881 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 8901332 QDOPGKBMDXBARG-XKOZXHHJSA-N 499.463 7.989 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1ccccc1 8951446 MLKCLQAUKLCQKO-CNPYVQQSSA-N 452.964 5.175 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 9243101 XYVIRWIYXSPEEF-XMMPIXPASA-N 476.529 5.199 30 40 JKEB 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Cc1nn(Cc2ccccc2)c2c1[C@@H](c1cccc(Oc3ccccc3)c1)C1=C(CCCC1=O)O2 18196914 LHEDQKRMHLUEBJ-MUUNZHRXSA-N 462.549 6.564 30 40 JKEB COc1cc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1 18197952 HUPDMEGEXFQICO-NIYFSFCBSA-N 484.581 5.343 30 40 JKEB COc1ccc(/C=C/C(=O)N(C)[C@@]2(c3ccccc3Cl)CCC/C(=C\c3cccs3)C2=O)cc1 21539627 VRMOHIIZIYZXOQ-KCVYUIBBSA-N 492.040 6.614 30 40 JKEB Cc1nc(COc2ccc(C(C)(C)C)cc2)sc1/C(O)=N/c1nnc([C@@H]2CCCO2)s1 27912683 RLZLQJRQQFOIAN-INIZCTEOSA-N 458.609 5.667 30 40 JKEB COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O 32790764 XGCJRRDNIMSYNC-LWDBKAAJSA-N 454.651 7.495 30 40 JKEB O=C(C1=CN(c2ccc(Cl)c(Cl)c2)c2cc(F)ccc2S1(=O)=O)c1ccc(Cl)cc1 32984403 AZPAQHZKWFHXBH-UHFFFAOYSA-N 482.747 6.436 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)/C(=N/Nc2ccc(F)cc2)S1 36633808 DEGAULULDRULBT-MSTCZHFQSA-N 477.952 6.321 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Cl)cc1Cl 59105974 ZAIMQHHOFGUXED-KEBDBYFISA-N 460.361 6.432 30 40 JKEB 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Cc1ccc(Cl)cc1/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 409216849 OYLYAOHGEFFMKZ-KBKYJPHKSA-N 483.620 8.047 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)S/C1=N/c1ccc(OC)cc1 409229803 VFIAFUTYXBJFIL-GAGNVJRZSA-N 482.945 5.931 30 40 JKEB CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3F)c2)S/C1=N/c1ccc(F)cc1 409235594 CKMAYUFCESDZFL-BUFWBFRFSA-N 450.510 6.168 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1cccc(F)c1 409297729 XFIRSKDKVLQOQZ-UHFFFAOYSA-N 499.586 6.443 30 40 JKEB C=CCn1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21 409311354 FMNQQVLUJDXTHY-UHFFFAOYSA-N 489.417 6.230 30 40 JKEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1cccc2ccccc12 409401213 AQELLDHJWYXVSR-QXVOXHNYSA-N 486.955 5.222 30 40 JKEB Cc1sc(NC(=O)CSc2ncc(-c3ccccc3)n2C[C@H]2CCCO2)c(C#N)c1C 929886 YFPCJJWGOVPDJK-GOSISDBHSA-N 452.605 5.010 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3Cl)ccc2C1=O 2222289 PZNMXERCOXSLOX-KSEXSDGBSA-N 466.873 5.201 30 40 JKEB Cc1ccccc1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1 2413868 SQJTZLHGWBOXCL-QHCPKHFHSA-N 466.541 5.179 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c1O 3162702 YUKQOPACXACUFL-PGGKNCGUSA-N 462.676 6.819 30 40 JKEB CC(=O)c1c(C(C)=O)c(C)n(-c2ccccc2/N=C/c2cc(Br)ccc2O)c1C 3171317 KLQKCZIELOQUTP-BRJLIKDPSA-N 453.336 5.718 30 40 JKEB FC(F)(F)/C(=N/C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)Oc1ccc2ccccc2c1 3198333 UCQLFGXIEGHTGM-PKAZHMFMSA-N 476.665 6.675 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)cc1 6015353 LDCLAVIPPDXPQT-LJAQVGFWSA-N 494.591 5.881 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1 6473834 OTWMRYFJXGZEMV-WPWMEQJKSA-N 492.499 5.973 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc(C)c4C)c3C)C(=O)N2C)cc1 8438907 FXMRCKWYBPYCSW-ZKEFIBFISA-N 473.598 5.731 30 40 JKEB CC(C)(C)c1ccc(CSc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 8443114 NWOMGPSVEAFUIX-UHFFFAOYSA-N 475.082 8.592 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)n(C2CCCCC2)c1C 8777531 XNLJNOVQUPAZNG-UHFFFAOYSA-N 475.622 5.201 30 40 JKEB COc1cc(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)cc(OC)c1OC 8837594 FTWBPQBGEMHATQ-PDGQHHTCSA-N 460.442 5.185 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ncccc4c32)ccc1OCc1ccccc1 8857531 BEOCUEUSGGCSRF-GDLZYMKVSA-N 490.603 7.023 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8973570 NPXGQEUTJWVZRM-QFIPXVFZSA-N 490.606 6.238 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9087716 XZRFXOZOHLXDHF-XMMPIXPASA-N 460.530 5.643 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@@H]2c1ccccc1 9158236 YLKYHSMWIXOTNT-SXOMAYOGSA-N 450.538 6.172 30 40 JKEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 9312635 DGMHUNDHRAZDEN-NIYFSFCBSA-N 493.600 5.194 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC/C=C/c4ccccc4)c3C)C1=O)cn2C 9423725 VOHJYRIJMRFOLU-LRKBBXSPSA-N 451.522 6.204 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1Cl 9479977 DXAVQHABJBVFGM-UHFFFAOYSA-N 499.768 5.556 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1 9480039 VPBCXCAOENJCKB-UHFFFAOYSA-N 462.663 6.457 30 40 JKEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1cccs1 9515867 HBUAADPAVLPVHL-UHFFFAOYSA-N 467.554 5.437 30 40 JKEB C=CCn1c(SCC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)nnc1-c1ccc(OC)cc1 10405137 OLLIJFIEXHNCML-LJQANCHMSA-N 462.619 5.059 30 40 JKEB CCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N/c1ccc(C)cc1 13475695 GKEUEAMKBQNIOM-IJMZKYFMSA-N 456.036 6.589 30 40 JKEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1ccc(C(C)C)cc1)c1c(ccc3ccccc13)N2 14945074 MVPCZCZRWJZHSN-IGKIAQTJSA-N 453.582 6.563 30 40 JKEB Cc1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1-c1ccc(Cl)cc1Cl 20293986 YVKXZDULWHNENT-UHFFFAOYSA-N 459.442 7.447 30 40 JKEB COc1cc(Cl)c(C)cc1N/C=C1\C(=O)c2ccccc2N(Cc2ccc(C)cc2)S1(=O)=O 20558830 CFHUFGOOBITOEA-ZVHZXABRSA-N 482.989 5.452 30 40 JKEB Cc1c(Cl)cccc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O 20575865 PXKGWCZGTXNCDN-ODLFYWEKSA-N 462.955 5.335 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc3ccccc13)n1nc(C(F)(F)F)nc1N2 22529378 PGNGSBGQJJYYRP-SZNDQCEHSA-N 450.420 5.459 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)c1c([nH]c(N3CCCCC3)nc1=O)N2 22607009 YBYWBEFSYDNIAH-HSZRJFAPSA-N 468.557 5.117 30 40 JKEB Cc1ccccc1OCc1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 26580391 LZUSFIAZNWXSAY-UHFFFAOYSA-N 464.569 5.345 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cccc(F)c1)[C@H]2c1ccc(F)cc1 30823041 GIZPMMDILFINGJ-NDEPHWFRSA-N 487.550 6.220 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3ccc(O)cc3)c2c1 35164123 UCIUHPAMCWSSLK-IUUBXHLCSA-N 494.547 5.103 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2cc(Br)c(O)c(Br)c2)c1 38182151 NCZWROIKKVHBBV-NGYBGAFCSA-N 463.951 5.444 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)o1 58826472 TUHJREKCYSOUBO-MBTHVWNTSA-N 489.553 6.377 30 40 JKEB O=C(Oc1ccccc1/C=N/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Cl)cc1 59483147 VDHNSRFBGQWRLV-ZCTHSVRISA-N 477.951 7.163 30 40 JKEB CCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCCC1)CN1CCCC1=O 97951064 QEWCYARYROQEEY-SANMLTNESA-N 464.735 6.488 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(F)c(F)cc1Cl 100058915 YZXNXIWYRCDOHQ-UHFFFAOYSA-N 459.065 9.001 30 40 JKEB O=C1/C(=N/Nc2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2N1Cc1cccc(C(F)(F)F)c1 100327164 DTTQTUZQOCUZTL-VFCFBJKWSA-N 474.826 5.630 30 40 JKEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@@H](Cc4ccccc4)c4ccco4)[C@H]3[C@@H]3O[C@]132 100774564 LOSMUTSGWVORLE-MLXSJDQLSA-N 463.618 5.111 30 40 JKEB N#Cc1c(-c2ccc(-c3nc4ccccc4s3)o2)cc2n(c1=N)CCc1cc3c(cc1-2)OCO3 101352595 XOIVNFFZVZAXQG-UHFFFAOYSA-N 464.506 5.328 30 40 JKEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102643172 ARMNLCNGJIXLCO-LODGOHBISA-N 497.591 5.811 30 40 JKEB O=C1/C(=N\Nc2ccc(F)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 102651876 JGFRNXBOCFGOHO-SLMZUGIISA-N 486.488 5.076 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 102883914 PWGWMQAKPHEMRL-SBXHHDGASA-N 470.481 5.090 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccccc3F)sc2c1 102894854 MKAWXXQMDSBXHJ-ZHHPLPSFSA-N 472.541 5.933 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102928977 UJSAITMZOOQINS-HOGKFDNTSA-N 474.607 6.416 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 103143707 BYNFNQYEJCSYQS-HOGKFDNTSA-N 492.399 5.549 30 40 JKEB CCCCCCCC/C=C/CCCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 104258097 RDPCDFXVFXTFRK-MDZDMXLPSA-N 476.701 9.117 30 40 JKEB Cc1c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C 106213487 FRSXHGFJCLYXKD-BRHJTBNZSA-N 466.566 5.293 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 250800952 DYONAYFGVIMQGC-CYEXQSGMSA-N 463.552 6.314 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)c2C)c1 408586492 CGKRSORMLYDGFA-QXUDOOCXSA-N 499.570 7.430 30 40 JKEB COc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 408618721 FFHSLRLOMLBTPU-FMIVXFBMSA-N 457.751 6.586 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 408775063 YKIFLFUOWXLRNC-BUVRLJJBSA-N 497.938 5.186 30 40 JKEB CN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1 408790660 QLOHRLLVYNBPOW-IVRRFPEOSA-N 485.540 5.761 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 408820769 ZYGVAVBXXXRXBR-GRSHGNNSSA-N 464.370 5.976 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2F)cc1 408847329 VBNFVYTVYKZJRW-VWLOTQADSA-N 469.512 5.536 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccccc1C#N 408878463 AXRCUNMJOHPBIX-MSXFZWOLSA-N 489.984 5.999 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccccc2OCC(C)C)C(=O)N1C1CCCCC1 408913310 PXSLJPYUCPGRGE-GEZLPURSSA-N 462.659 7.221 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C1=N\c1cc(C)ccc1C 408914865 YGHMSKHXAVUNQX-GBFPDZJZSA-N 483.612 7.069 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1ccccc1 408914883 YKGHDOXWDFKGQL-GIVHCKHSSA-N 453.394 7.359 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)S2)cc1 408955065 VTFBILICPJONJU-LFVJCYFKSA-N 487.581 5.303 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)c1C 408961749 VEEYEHOVOFPXDF-VYKPKEDGSA-N 487.625 5.985 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)S2)cc1[N+](=O)[O-] 408994252 YNIMUQYTGPLAFT-ODLFYWEKSA-N 493.526 5.249 30 40 JKEB CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(Br)c(Cl)c1 409020833 UMSAJOIMLPLELL-NSUZWAMQSA-N 466.744 5.635 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C1=O 409046225 JFUPYWJHRRBQPP-CPNJWEJPSA-N 472.360 5.096 30 40 JKEB COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccc(Cl)cc1 409089778 KFAWRKUATPXAIK-FMCGGJTJSA-N 456.842 5.190 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccc(Cl)cc1 409128705 GMHFFIHUIYXJEB-BKUYFWCQSA-N 483.376 5.973 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409211054 KGBFMDRDLSXXKN-DHRITJCHSA-N 469.881 6.715 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409214795 YHEXFZSGSRXEHC-CVKSISIWSA-N 467.363 5.924 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCC(=O)O)cc1Cl 409217276 OOBBSUQQWWXXGF-IFRROFPPSA-N 461.537 5.387 30 40 JKEB N#CCOc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409294125 NPQBDLUQKZNRSY-UHFFFAOYSA-N 454.873 5.248 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(OC)c1C 409306706 PWAZKUFFYDVTLZ-UHFFFAOYSA-N 473.916 5.671 30 40 JKEB COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C 409310380 AXSKLZVNEHWJOX-MFKUBSTISA-N 459.567 6.166 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc(OCC)c1OC 409329255 CWUXSXUUSZVKOA-HZHRSRAPSA-N 494.613 5.621 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1cccc(F)c1 409334680 IAWCZLVNZPLFLL-HGNZHNJISA-N 454.548 5.678 30 40 JKEB C#CCOc1c(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)cc1OC 409345673 MQQQUVPOQPKFJT-MFOYZWKCSA-N 478.751 5.364 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2038218758 KONAXQKGWYDUTG-OMDSCJILSA-N 482.749 7.776 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(O)c(C(=O)O)c2)o1 712074 OEGFTYGBWOOLPR-MUUNZHRXSA-N 479.532 6.813 30 40 JKEB CCCCCCOc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)cc1 1705146 LOKNNRHSTVILNO-UHFFFAOYSA-N 484.639 8.750 30 40 JKEB Cc1ccc(N2C(S)=N/C(=N/c3ccc(Cl)cc3)C23CCCCC3)cc1Br 2182024 UHCKWNLYLVQJIQ-UHFFFAOYSA-N 462.844 6.950 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1OC 2407279 KFIBPQQASCINNV-QHCPKHFHSA-N 496.567 5.284 30 40 JKEB Cc1cc2nc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)cc3)oc2cc1C 3114339 AWQDKXWQNDSCRN-LUOAPIJWSA-N 483.793 7.601 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 6444466 DAWCYASGWPOSJE-QHCPKHFHSA-N 479.418 6.000 30 40 JKEB C=CCN(C(=O)Cc1c(C)nc2ccccc2c1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 8747468 WZQNUCDZLWGFII-UHFFFAOYSA-N 491.638 5.140 30 40 JKEB CCOc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 8757447 VELAMZXSQCJIJI-RMLRFSFXSA-N 467.554 5.428 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 8894272 FBELEYZOCDXYRV-QHCPKHFHSA-N 486.593 6.532 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCc2c(C)noc2C)c1 9125345 RRTGMSYAJILAJV-UHFFFAOYSA-N 494.491 5.049 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 9379907 ASKJNGDXQWJDMC-SLGOVJDISA-N 499.054 7.821 30 40 JKEB CCCc1cc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n2c(nc3ccccc32)c1C#N 12648911 QUZPHLDSYJYBIP-UHFFFAOYSA-N 468.504 6.061 30 40 JKEB CC[C@H](CC#N)OC(=O)N[C@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1 13977354 GYCPCOJTCINIFZ-OXQOHEQNSA-N 477.521 5.474 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1 14273298 AKVIDMJLTIGOCC-RTGRKSDTSA-N 465.018 7.336 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 15415778 IFJZPBUYDKGZLR-DEOSSOPVSA-N 484.040 5.606 30 40 JKEB CCOC(=O)/C(C#N)=N\Nc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1Cl 16682063 OJCXCVBKKBNJMG-QQXSKIMKSA-N 474.131 5.407 30 40 JKEB CCOc1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 18197560 YFLPAOFLOIYWEN-WGDIFIGCSA-N 461.583 6.122 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(/N=C/c2cccc(Cl)c2)cc1 19855639 PVFQOBBOEFVDCG-TURZUDJPSA-N 460.986 6.486 30 40 JKEB COc1ccc([C@H](NOC(=O)c2ccccc2C)c2nccc3cc(OC)c(OC)cc23)cc1OC 20418436 AOVQNKOOKZDAGL-SANMLTNESA-N 488.540 5.029 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C#N)C1 22562306 MDIVONRMRRVXPZ-GFCCVEGCSA-N 455.992 5.785 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1OC 35164431 AFRIMLADXYGVTJ-AREMUKBSSA-N 478.633 5.566 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(CC)cc1 35164710 XHWDKYMAHPSDDN-HHHXNRCGSA-N 494.651 6.259 30 40 JKEB Cc1c(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 59105834 YNJVDRWLRMZEBN-ZVHZXABRSA-N 486.528 5.937 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@H]12 61996967 JPGONSRADJKPOD-BBPVLXATSA-N 462.556 5.142 30 40 JKEB biogenic CCCCCCCCCc1ccc(-c2cnc(OC(=O)c3ccc(CCCCCC)cc3)nc2)cc1 98000490 VAXPWBLYBRTVQC-UHFFFAOYSA-N 486.700 8.779 30 40 JKEB CN1/C(=C2/S/C(=N/Cc3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100267107 KBHOQGAKONPJJW-TZDKTLMISA-N 457.624 5.772 30 40 JKEB CCCCCCCCCn1c(O)c(C(=O)Nc2cccc(Br)c2)c(=O)c2ccccc21 102514605 YTLJXXCJQTUHKH-UHFFFAOYSA-N 485.422 6.473 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccncc3)cc2)c1 102719106 HXDSKTVRMMECHU-CZNAVJSXSA-N 480.520 5.184 30 40 JKEB Cc1c(C2=CC[C@@H](C)CC2)c2ccccn2c1/C(=N/S(=O)(=O)c1cccs1)c1ccccc1 102941254 DXNSUPQWXHQJRE-YFYPRNRCSA-N 474.651 6.739 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3cc(Cl)ccc3C)NC1=O)[C@@H](C)CC(C)(C)N2C(C)C 223603148 OMLNOOAKIINLMZ-SSVUZXLWSA-N 482.093 7.349 30 40 JKEB C=C1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@@H]3[C@@H]12 253612327 IQNLADADEQVSMP-KBSJPAOMSA-N 450.619 6.353 30 40 JKEB CC(C)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 408603450 QWFSOENPEQXRRI-KEBDBYFISA-N 471.376 5.592 30 40 JKEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(Sc3ccccc3)o2)S1 408755193 MVDMPIBMEMUEPG-PDGQHHTCSA-N 471.401 6.393 30 40 JKEB CN1C(=O)/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1 408796757 ZBRSGLOXAGWZJM-IVRRFPEOSA-N 485.540 5.761 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)ccc1OCc1ccccc1 408940474 OAPMGLFVLVBWSR-JZJCQDDCSA-N 486.615 7.851 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(Br)cc1 408960644 NKVUNGPEBGCSGK-XOLKAKTPSA-N 481.419 5.540 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)S/C1=N\c1ccc(Br)c(Cl)c1 409004304 PGYBOQAOMMNXPW-ORVWWNJKSA-N 487.806 6.986 30 40 JKEB CC(C)COc1c(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br 409043639 SNDFTXJKNZUENG-AWQFTUOYSA-N 456.134 5.905 30 40 JKEB CCOc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@@H](C(C)(C)C)C2 409076757 CDBIQXUYSZYWTC-FHLIKIBJSA-N 464.631 6.571 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1ccc(-c2ccc(Br)cc2)o1 409104845 ISSJZKRNTKHHFU-RMORIDSASA-N 454.202 6.082 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)C1=O 409122884 CRRZRYPFNBPLRW-JMIUGGIZSA-N 487.806 6.328 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409160274 FQCWPBRYRXUACK-CEJHTZEMSA-N 499.792 5.213 30 40 JKEB COC(=O)COc1ccc(Br)cc1/C=N\c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409213283 UADKPTBKYBFPHR-AQDQEMTMSA-N 489.435 5.836 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)S/C1=N/c1ccc(F)cc1 409243286 ZVTNZUQQEZOHNU-FOOOUSIWSA-N 480.536 6.176 30 40 JKEB COc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409286159 YYVQVJOGIGHRBE-UHFFFAOYSA-N 457.839 5.627 30 40 JKEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc2ccccc12 409362077 RVSWGOPAZIIXCU-UHFFFAOYSA-N 465.509 5.115 30 40 JKEB C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](CCCCCCCC)[C@]4(C)CC[C@H]32)C1 503909176 YYWAAMFXRSFWRH-DQISKCPFSA-N 454.739 8.804 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(OC)c2)[C@H](C)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 585267792 RJUFBRQCIHKDFB-WAWVIVDZSA-N 488.580 6.777 30 40 JKEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)c1 1283747 YBDULHLGUGEBBP-OAQYLSRUSA-N 452.967 5.254 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2OC)cc1 1411027 VMAZFJPQCSFFQP-MHZLTWQESA-N 496.563 5.396 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2151145 WNTXAYQREUPPPP-AREMUKBSSA-N 478.592 5.995 30 40 JKEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1)c1ccc(OC(F)F)cc1 2732184 HNARRBSXMBPJDG-OAHLLOKOSA-N 470.785 5.247 30 40 JKEB FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1 3275766 CBLUUYMBEAPIAO-IPPBACCNSA-N 499.949 6.532 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643859 VWZKOKGVDLBHQC-FQEVSTJZSA-N 459.527 5.083 30 40 JKEB Cc1cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(C)n1-c1ccc(Cl)cc1 4106416 VUPZRVCWVKFLJL-JBQSXSRFSA-N 463.784 6.769 30 40 JKEB Cc1ccc(-n2ncc(C#N)c2N(Cc2ccc(F)c(F)c2)Cc2ccc(F)c(F)c2)cc1 4109917 ALYVIMUFKYPAQB-UHFFFAOYSA-N 450.439 5.816 30 40 JKEB C=CCN/C(S)=N\N=C\c1ccc(OCc2c(Cl)ccc(Cl)c2Cl)c(OC)c1 4136409 AKYZAACINOKKPL-YSURURNPSA-N 458.798 5.630 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2nc(-c3ccccc3)c(C)s2)cc1 8384708 XIBYJRDURMNTQJ-PCLIKHOPSA-N 463.584 5.641 30 40 JKEB CCCCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)cc1 8820966 LESQAQYWVXILIL-HYARGMPZSA-N 471.409 7.488 30 40 JKEB CCCCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 8821025 CALSTQHYOPJPFH-PXLXIMEGSA-N 481.415 6.943 30 40 JKEB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N\c5ccccc5C)(c5ccccc54)[C@H]3C2=O)cc1 8826741 YWJVRXGSOSEGBL-BWTBTSTASA-N 498.582 5.957 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)c(OC)c1 8916630 BNPLJGBQUAPUSS-FKIBOPDCSA-N 498.579 5.505 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)cc2Cl)c1 9296298 PIKICZMCWKMEHX-ZMOGYAJESA-N 465.922 5.630 30 40 JKEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9312043 WFTGPOZKYMLUGX-HFJWLAOPSA-N 469.537 5.187 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)Nc2cccc(Cl)c2)Nc2ccc(CC(=O)OC(C)C)cc2)n1 13176289 SDCHWCKXURNQKS-UHFFFAOYSA-N 494.983 5.353 30 40 JKEB CCOc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 13591559 XOIJHURENNKNNG-HSZRJFAPSA-N 471.597 5.886 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C#N)C1 14276450 FTMNEDFEESSFMN-LBPRGKRZSA-N 476.465 5.660 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1cccs1 14606497 OMMIMVMRFBLCEX-VWLOTQADSA-N 461.587 5.274 30 40 JKEB O=C(/C=C/Sc1c(Cl)c(Cl)nc(Cl)c1Cl)c1cccc(Br)c1 16386123 IVPLOWMHXGKKRI-SNAWJCMRSA-N 457.991 6.946 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 18173499 SGIJRHLTOSNHRY-KBVAKVRCSA-N 498.604 6.574 30 40 JKEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc1OCc1ccccc1 18196836 AGUXNFMDRLWXHY-HHHXNRCGSA-N 455.510 5.567 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)c(C)c2)OCO4)cc1OC 18199955 SQHWZNNZQRSREE-WRONEBCDSA-N 483.564 6.008 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 25181442 SFTBHSOFNKNSKV-XMMPIXPASA-N 484.040 5.606 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(Br)cc4)NC3=O)c2C)c1 32916773 LBHASNIDDPOAFA-LPYMAVHISA-N 480.431 6.365 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 33011562 GVDLWMKJGFRPQU-UHFFFAOYSA-N 488.931 5.001 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1Cl 35164408 CWNAINWDSAKUMA-NRFANRHFSA-N 455.426 5.570 30 40 JKEB Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5C)CC4)o3)o2)c1 39404139 CHVDHEBNXQYYOS-UHFFFAOYSA-N 496.567 5.273 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)c1 83309965 ORCJRLGPPAWWBR-KSEXSDGBSA-N 484.452 6.778 30 40 JKEB CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O 95099381 MPDGHEJMBKOTSU-PJADMXAGSA-N 470.694 6.413 30 40 JKEB biogenic,in-vitro FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)[nH]n1 95671198 VMNRZBDGGQYZPX-UHFFFAOYSA-N 462.209 6.272 30 40 JKEB CCCCn1c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 100176640 PZTPLMZAIIAXBX-ZCTHSVRISA-N 482.971 7.806 30 40 JKEB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(Cl)cc(Br)c1O 100511265 RUHNSCLHAWKZHE-KIBLKLHPSA-N 476.157 7.329 30 40 JKEB CCCCCCCCCCCCCCS(=O)(=O)N/N=c1/sc2ccc(Cl)cc2n1C 102096244 NJMSHCKUNIGCIQ-ZNTNEXAZSA-N 474.136 6.329 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3ccco3)cc2)c1 102563958 KFZXIUQXTWHRDD-CZNAVJSXSA-N 480.520 5.184 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3cccc(OC)c3)sc2c1 102710262 RIQGNZFTTNEVEJ-HOGKFDNTSA-N 474.538 5.395 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102869825 NFLYWCLQFINPIK-ZHHPLPSFSA-N 458.470 5.144 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102876912 NFZOUNWDGWQZPF-JLPDLQRYSA-N 483.564 5.073 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O 118916151 SUURMYYZEKZULM-JDGMLMOKSA-N 462.552 6.551 30 40 JKEB O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F 169795680 YBYISHZNYTUMQF-UHFFFAOYSA-N 458.117 5.491 30 40 JKEB COc1ccc(-n2c(/N=C/N(C)C)c(C#N)sc2=N/C(=N/c2ccccc2)c2ccc(C)cc2)cc1 245228961 JZSLZEKAOIOPPB-AZOZSMSRSA-N 494.624 5.628 30 40 JKEB CCCCCCCCOc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC 408540078 MTIUBSHCSIIXKI-UHFFFAOYSA-N 466.618 6.953 30 40 JKEB N#Cc1c(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)sc2c1CCCC2 408737050 LGCYGMVDMQMKDI-QHCPKHFHSA-N 484.581 5.318 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 408776377 NYWNZWDBVSALGZ-HZHRSRAPSA-N 490.918 5.453 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1)Nc1ccccc1Cl 408809239 RCOJREJPNDZTHB-YKQZZPSBSA-N 470.956 6.687 30 40 JKEB CCOc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccc(F)cc1 408853192 ZNDVSCZXLBWXJW-UVHMKAGCSA-N 497.320 5.196 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)c([N+](=O)[O-])c1 408896406 NJVKGAPXXRRZDG-FOKLQQMPSA-N 461.261 5.835 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C(=O)N1C 408912176 MFDYIXKMPWEUAR-KBYIAWMASA-N 453.567 5.933 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2-c2ccc(OC)cc2)cc1 408919452 YBZSPNJCFDOFHQ-WKULSOCRSA-N 487.899 6.815 30 40 JKEB COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1OCc1ccccc1 408974262 YCDUXFKPLCBPLW-UHFFFAOYSA-N 486.608 6.674 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC)c(OCC)c2)C1=O 409001500 ISLCXTHHPWSYBM-RGEXLXHISA-N 473.978 5.681 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2 409054056 MAYQZLDMVHTUGR-SBUWOATQSA-N 499.724 7.811 30 40 JKEB C=CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC 409068607 UECYJHYGYPQMDK-UHFFFAOYSA-N 475.629 5.962 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(OCC)c2)C1=O 409144955 ORJRTRVFDMMGPY-WOJGMQOQSA-N 491.769 5.159 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409202823 SRNSDHADCVXISV-RWPZCVJISA-N 450.966 6.432 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OCC 409282282 PHUALBYKZCLQLL-UHFFFAOYSA-N 491.469 5.375 30 40 JKEB CC(C)Oc1ccc2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409286794 ZXGFJVKUVRLGCZ-UHFFFAOYSA-N 478.390 6.105 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409356106 DZLBTQYBBNPNCB-KRWDZBQOSA-N 498.052 5.463 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3OC)cc2)ccc1OCc1ccc(C(=O)O)o1 409386338 SJJKDTAGKVPVRI-LQKURTRISA-N 473.481 6.117 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531242564 PESMONCBNHOBBW-TXMABLNQSA-N 490.401 6.273 30 40 JKEB N#Cc1c(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)sc2c1CCCC2 2049906 HQIDOYFFXFAHLD-UHFFFAOYSA-N 493.514 5.578 30 40 JKEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@@]12C[C@H]1CCCC[C@]1(O)O[C@@H]2c1ccc([N+](=O)[O-])cc1 2300858 RQSSZUNRONENJF-SQUVQGPBSA-N 478.501 5.276 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 3330735 DYNDQXRJRJYPFO-NDEPHWFRSA-N 488.414 8.716 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2ccc(Cl)cc2Cl)c1C#N 6246092 UACZWQYZJPBVKR-UHFFFAOYSA-N 491.443 8.203 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@@H]21 8427336 VHHUAHNLOIAENO-NLDZOOGBSA-N 451.529 6.124 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C 8440903 ZKFWXLKOSJCQTO-SANMLTNESA-N 494.031 6.313 30 40 JKEB CCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc1OCC 8452955 QHCUEGRTSMKBDC-OCKHKDLRSA-N 495.826 6.100 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3cc(Br)ccc3s2)[C@H]1c1ccccc1)c1ccccc1 8715720 SSVKWPNRMGJHAB-FQEVSTJZSA-N 491.366 5.842 30 40 JKEB COc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl 8811361 WNHCPWGRMLVULT-RPPGKUMJSA-N 494.216 6.467 30 40 JKEB O=C1C(Sc2ccc3ccccc3c2)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 8834312 MNOILAHTQWYFOO-ZZIIXHQDSA-N 490.005 6.544 30 40 JKEB Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1cc2ccccc2[nH]c1=O 8836670 PPAGPUXJJQNLOG-SDNWHVSQSA-N 495.376 6.710 30 40 JKEB biogenic,in-vitro CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccccc1Br)OCO4 9041404 ILMXPQDGJUMUAM-SFHVURJKSA-N 478.386 5.817 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9046843 QAOQIUUZUVGULY-QHCPKHFHSA-N 462.933 5.302 30 40 JKEB CN(/N=C/c1ccc(Br)cc1)c1nc(-c2ccc(Sc3ccccc3)cc2)cs1 9057574 FZCCFFJPEOGTAP-MFKUBSTISA-N 480.456 7.194 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2Br)C3=O)cc1OC 9185237 ICWDRRBROYHLDM-JJFYIABZSA-N 481.298 5.302 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9271377 PZVIHNSGJFJTBR-HSZRJFAPSA-N 476.598 6.065 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1c(F)cccc1Cl 9332816 HHVCWYJASYOLDX-SANMLTNESA-N 474.963 6.936 30 40 JKEB COc1cccc(OCc2cc(/C=N/Nc3ncnc4scc(-c5ccccc5)c34)ccc2OC)c1 9345301 MAAMABNFVUPCFZ-IBBHUPRXSA-N 496.592 6.401 30 40 JKEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OC(=O)C3CCCCC3)ccc21 9420940 SUJGNSSTFTZWKX-FBHDLOMBSA-N 485.330 5.418 30 40 JKEB Cc1c(OC(=O)c2ccccc2Br)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9423164 GPQRMEZRPZGMKP-YDZHTSKRSA-N 488.337 6.085 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C1CCCCC1 9456897 BYLUWMYFTBZFDF-UHFFFAOYSA-N 455.653 5.445 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccccc1Cl 9463924 OTFYOECECXVHGK-URAOTHONSA-N 499.054 7.558 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccco1 9483297 YABNKMPBDWIXRS-NDEPHWFRSA-N 485.584 5.221 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 9485973 FKVFGGGBQKUIDC-UZTOHYMASA-N 479.536 5.256 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 9554150 XKWWJAXGRWBNNX-QNLPTKCRSA-N 490.603 6.905 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1cccc(Cl)c1 9851497 TUICPCICFWRFJZ-OKPNVDCHSA-N 467.953 5.640 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1Cl 10119094 HDLMGVKEJPYPCI-CCVNUDIWSA-N 463.792 6.748 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 12274895 ABTKCZMUIJIVRE-LICLKQGHSA-N 494.197 6.908 30 40 JKEB COc1cc(-c2cs/c(=N\c3ccccc3F)n2/N=C/c2ccco2)cc(OC)c1OC 12532972 CIBBTWABPUNOQU-SCHRPIHLSA-N 453.495 5.089 30 40 JKEB CCCCN1C(=O)c2ccc(C(=O)N3CCCS/C3=N\c3ccc(C)c(Cl)c3)cc2C1=O 12541817 HJLNULMXDAOBSY-LCUIJRPUSA-N 469.994 5.311 30 40 JKEB CCc1ccc(-c2cs/c(=N\Cc3ccccc3)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1 13100322 UXVUICIAZZGTSP-FDZGDMNESA-N 473.598 5.485 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)ccc1OC 14400315 HLWNTCLUSSDQNQ-UHFFFAOYSA-N 450.560 5.094 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)n2)cc1 16663032 MDDCIEMEZODAOY-UVHMKAGCSA-N 468.409 7.450 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20233013 GWXIUJNCUBZCSN-XMMPIXPASA-N 485.024 5.439 30 40 JKEB COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)Nc3cccc(C#N)c3)C=C2C)cc1 30880605 QFXWQIBVICJUFK-DPZBCOQUSA-N 488.632 5.249 30 40 JKEB biogenic,in-vitro CCCCCCCOc1ccc(OCCCCCCC)c2c1=NC1(N=2)C(=O)Nc2ccccc21 33354882 NSUDSLAZHRZDGY-UHFFFAOYSA-N 463.622 5.443 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3F)c2c1 35164895 RDDOPFNOTXYQEI-RUZDIDTESA-N 470.500 5.137 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1O 57227622 BGWCCBGCXBAHMZ-WPWMEQJKSA-N 480.406 5.236 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 59500243 GQTNTAHKNCTLBC-AJBULDERSA-N 463.968 7.522 30 40 JKEB C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2ccc(Cl)cc2)=N1 62750968 IAZAHOPAUWPNGM-UHFFFAOYSA-N 493.814 5.024 30 40 JKEB C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1 96115445 QCBMWBOCEYCUSR-SQHAQQRYSA-N 483.520 5.288 30 40 JKEB biogenic CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F 97951314 JDOOHXVOVRXWPH-AREMUKBSSA-N 459.646 7.591 30 40 JKEB COc1ccc(O)c(/C=N/c2ccc3nc(SCc4cc(Cl)ccc4Cl)sc3c2)c1 100325150 SWRDERATQUXSTC-OPEKNORGSA-N 475.422 7.360 30 40 JKEB CCCCCCCCCCCCCCOc1ccccc1NCn1nnc2cc(C)ccc21 102054481 RAWABVUKTYGERH-UHFFFAOYSA-N 450.671 7.889 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccc2Cl)cc1 102873408 OVPCQHRELWCKCO-NHFXJNLRSA-N 467.930 5.205 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102879085 WFAUYWUOQDIWCE-LFVOPCPISA-N 466.515 5.132 30 40 JKEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102881654 LBKRDABKPPGKRB-ZHHPLPSFSA-N 464.493 5.317 30 40 JKEB COc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N/c2ccc(F)cc2F)cc1 103372220 CTOXLVUEZDACGR-GASAMMOGSA-N 487.478 6.219 30 40 JKEB COc1cc(/C=N/c2ccc(Br)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 103752128 DVXSKRDSNKYUHN-WSDLNYQXSA-N 472.251 5.817 30 40 JKEB CCCCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104023724 YZZFFUKLYSSWFN-LQNCWFGHSA-N 468.035 5.404 30 40 JKEB O=C1/C(=C\c2ccccc2)C2/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2/C1=C\c1ccccc1 104279322 DHQCQYHJPBFOQY-YEPFRDSSSA-N 490.602 7.719 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 106687918 MADWEPBEFRNVRW-WQRHYEAKSA-N 492.778 5.360 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccccc2F)C2=C1CCCC2=O 108051974 GXQMGYXWEIRKLZ-UHFFFAOYSA-N 488.559 5.277 30 40 JKEB CCCCCCCCCCCCCCCC[N+]12CC[N+](CCCCS(=O)(=O)O)(CC1)CC2 223813864 PUZDBOHHQXMXMG-UHFFFAOYSA-O 474.796 5.797 30 40 JKEB C=CCn1c(C)c(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)c2ccccc21 408634927 YARHVSDHGNJLQX-HMAPJEAMSA-N 477.542 5.421 30 40 JKEB COc1ccc(-c2nc(/N=C/c3c(Cl)cccc3Cl)sc2-c2ccc(OC)cc2)cc1 408722053 CPXNGFNBIXDBCQ-MZJWZYIUSA-N 469.393 7.552 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)S2)cc(C)c1Br 408757348 YSXOFDFIVRLWKT-NVNXTCNLSA-N 466.744 5.519 30 40 JKEB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 408866202 GFBDSIVBANCTPD-GRSHGNNSSA-N 492.778 5.360 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCc1ccccc1Cl 408909315 GIPHCELOTXRSRO-ZMFRSBBQSA-N 452.898 5.405 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)S/C1=N/c1ccccc1 408929702 MSNXHHFYFMBOHF-PBMMBSBSSA-N 487.669 6.858 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408930166 SUCDXKAUJUHFBJ-CGINZGNNSA-N 451.592 5.318 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccccc3OCc3ccccc3F)cc1)N2 408945727 XCWOIQKNSDCYHE-ZXEUAPTKSA-N 488.606 8.290 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)Nc4cccc(C)c4)c4ccccc34)S2)cc1 408962224 RBQWGBZNLWJHBX-MFKUBSTISA-N 480.593 5.788 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C1=O 409004230 XAIHQOPRHFIECV-KQWNVCNZSA-N 475.541 5.948 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 409035881 QVPUIEWFINYETP-JBQSXSRFSA-N 486.218 6.710 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)c(O)c(Br)c3)c2C#N)C1 409083694 WAFPXFHJASOADB-LYORIEDSSA-N 496.268 6.752 30 40 JKEB C#CCOc1c(Cl)cc(C[C@@H]2S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OC 409145931 QUMUMMRNJZDORC-GOTSBPSXSA-N 487.021 5.344 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/S/C(=N/c4ccc(C)c(C)c4)N(C)C3=O)o2)c(Br)c1 409170495 VZDJLKNDAHZZAW-SYSYQHCJSA-N 481.415 6.868 30 40 JKEB C=CCc1cc(/C=C2/Sc3ccccc3C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409345746 NMHZHKVQGXMUCC-PCLIKHOPSA-N 462.998 7.376 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1 1531208196 RQZSFCONHXSBDV-WKIKZPBSSA-N 498.808 6.561 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)(C)C 1531384076 DLDLRYCKNAWIBH-OGLMXYFKSA-N 486.528 5.430 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OCc3ccccc3)c2)cc1 703369 YTVBFSFYSWAKMW-MUUNZHRXSA-N 490.559 5.748 30 40 JKEB Oc1ccc(Cc2ccc(O)c(/C=N/c3cccc(Cl)c3)c2)cc1/C=N/c1cccc(Cl)c1 3058630 ZNDYJUFUCOMOFH-RVSCTIAXSA-N 475.375 7.497 30 40 JKEB CC(C)(C)C1=CC(C2=C[C@@](Cl)(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)=C[C@@](Cl)(C(C)(C)C)C1=O 3100864 IVDGXSYXVIWDAE-NSOVKSMOSA-N 479.532 7.997 30 40 JKEB Oc1c(Cl)cccc1/C=N/c1cc(C(F)(F)F)ccc1Oc1cc(Cl)ccc1Cl 3664677 XYSVRCRWYMHYNB-YPXUMCKCSA-N 460.666 7.914 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 6015302 KMHQWYBXBBRNJM-DEOSSOPVSA-N 462.615 5.660 30 40 JKEB Clc1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)c(Cl)c1 8383311 DSXWXGIVOXEDKP-MPSJPESQSA-N 497.469 8.622 30 40 JKEB Clc1ccc(OCc2ccc(Cl)c(Cl)c2)c(/C=N/NCc2ccccc2Cl)c1 8811778 WPSRHTPEGRVQRF-KKMKTNMSSA-N 454.184 7.003 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 8904029 DDMABNGZDFELKT-QFIPXVFZSA-N 490.512 5.236 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(F)cc2)cc1 9271204 CXAYYHUOIDECIX-QFIPXVFZSA-N 490.512 5.236 30 40 JKEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2Cc2ccco2)cc1 9372969 RMXDNASGFASTAY-MONKAWABSA-N 483.977 5.411 30 40 JKEB Cc1cccc(C(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C[C@@H]2CCCO2)c1 9659774 XEMQMQTWFIMFDY-VWLOTQADSA-N 461.565 6.434 30 40 JKEB Clc1ccc(CN/N=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1 10118717 VJYPPKSOKIGAPG-LGJNPRDNSA-N 464.190 6.459 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(Cl)c2)c1 13098823 PYGUVCKAFKOUDQ-UHFFFAOYSA-N 492.380 5.603 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)NCc2cccs2)ccc1Cl 13164263 HCBDQBGYTMRFKX-UHFFFAOYSA-N 481.426 5.366 30 40 JKEB Cc1ccc(/C(=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)c2ccc([N+](=O)[O-])cc2)cc1 13303492 BXHPFGTZNHHCFT-ZZIIXHQDSA-N 482.521 5.998 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(OC)c1OC 13923847 PQLXSVHOAKDYQW-HMILPKGGSA-N 470.569 6.000 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1Br 15240823 QQOIOWZZAMRXJU-XMMPIXPASA-N 475.430 6.869 30 40 JKEB CCCCOc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 16266969 RFJVSISNBNRACS-CSGLMTGXSA-N 473.598 6.030 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCCCC)c1 18250068 WMDXJCIHSAHGSX-SSEXGKCCSA-N 488.672 7.589 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 19315250 VDQHMGHQVLZSMN-NRFANRHFSA-N 458.396 5.539 30 40 JKEB FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCC(=NOCc4ccccc4)CC3)nc2n1 20405209 KNEAEBBCTZPQMB-UHFFFAOYSA-N 468.401 5.840 30 40 JKEB COc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c1 21722721 XBHYEACGGVAZSB-SANMLTNESA-N 459.571 5.376 30 40 JKEB CC(C)(Oc1ccc(/C=C\C(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1c(Cl)cccc1Cl 31841152 KAGCQRGLNSLRDP-NVNXTCNLSA-N 488.798 7.339 30 40 JKEB Cc1nc(C2=C(N)N(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)CC2=O)sc1C 35633348 ULCIZPKXBYEOTI-MHZHKKNFSA-N 477.718 6.106 30 40 JKEB biogenic CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 36638625 ZBCMEGSKSKZLFJ-VJXNCJJHSA-N 493.050 5.088 30 40 JKEB O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(Cl)cc(C(F)(F)F)cc1Cl 59663426 OYQUKRVHXFTHGI-UHFFFAOYSA-N 461.113 5.475 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@@H](c3cccc(OC(=O)c4ccccc4F)c3)C2=C(O)C1 95483772 CURLZKDZNPYJPR-VWLOTQADSA-N 493.534 6.823 30 40 JKEB CCCCCCCCOc1ccc(NS(=O)(=O)c2ccc3oc4cc([N+](=O)[O-])ccc4c3c2)cc1 98007093 YUDJPMKZYHKEGB-UHFFFAOYSA-N 496.585 7.034 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cccc2ccccc12 100499549 KRFCAJKZTVZUTL-SLJQUXCSSA-N 461.612 6.233 30 40 JKEB CCCCCCCCCCCCCCCCCCC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O 102056478 KVCLNBSWJSFNMM-UHFFFAOYSA-N 463.917 8.972 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102368655 SBCSAHMUZTWBKC-CJJGVWJISA-N 470.569 5.614 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 102535125 OVJQPPWGTMXNFL-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102536428 MKDPWYSTPVQHJI-COUQNMRISA-N 470.550 5.548 30 40 JKEB Cc1ccc(-n2c(C)cc(C(=O)[C@H](C#N)C(=O)c3cccc(NC(=O)c4ccco4)c3)c2C)cc1C 103613846 RYKLGCCPKHQWAB-RUZDIDTESA-N 479.536 5.762 30 40 JKEB C(=N\c1ccc(-c2csc(-c3ccccc3)n2)cc1)\c1ccc(N2CCC3(CCCCC3)CC2)cc1 104113823 SNSQRHHXFCRYIN-SNCSUOKWSA-N 491.704 8.778 30 40 JKEB C=C1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@@H]3[C@@H]12 253612329 IQNLADADEQVSMP-ZZSJLXDOSA-N 450.619 6.353 30 40 JKEB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(C1CCCCC1)/C(=N/Cc1ccccc1)S3 257314839 UYRIAGPUEJOODG-ZIADKAODSA-N 467.642 6.526 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc4c(c3)OCO4)S2)cc1 408762958 MDXKSQZHIYBHOH-OYKKKHCWSA-N 458.539 5.448 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 408778406 FQLJXERLRBHDAR-LFVJCYFKSA-N 470.500 5.108 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1Cl 408782862 KCWSRYAEYSDPDX-WYMPLXKRSA-N 492.744 5.889 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)S1 408785752 BNFVJLBBHVYYQO-UUYOSTAYSA-N 478.957 5.817 30 40 JKEB Cc1c(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc2n1C 408849801 ZEPKPPRSWAVTMC-GIEPNVOJSA-N 451.595 6.159 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1OCc1cccc(Cl)c1 408893695 HQNDYEGLHHCPRX-HMAPJEAMSA-N 464.974 6.128 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408915753 ZTJSLCRUFTVEFX-KDGMTJRUSA-N 479.649 7.401 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2c(OCc3cccc4ccccc34)ccc3ccccc23)c([N+](=O)[O-])c1 408921515 BAGQXEVTWLNAMU-STBIYBPSSA-N 492.491 6.834 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc1Cl 409019002 ZZHPCHITRPNEHO-HCGGYXKBSA-N 455.794 6.716 30 40 JKEB Cc1cc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)o2)cc([N+](=O)[O-])c1C 409062396 SYWDKTOJTVGKMV-HDNVYYCLSA-N 477.498 5.404 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)c2C#N)C1 409090143 LLMYLYNFSIPTIK-VMJBBSNPSA-N 466.990 7.133 30 40 JKEB CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1 409130830 WOIPGHIPBIIZQQ-CWCYOQKUSA-N 487.943 5.122 30 40 JKEB Cc1ccc(C)c(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 409187355 PIOAIUDKAIUKOV-MXAYSNPKSA-N 473.208 7.158 30 40 JKEB O=C(O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409292011 FCKHVUNOSRKAAX-UHFFFAOYSA-N 474.344 5.097 30 40 JKEB CCOc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409310313 UJFACQOBDRAVAH-OAHLLOKOSA-N 471.399 5.019 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)s1 409337706 YRNHSNYFTMYRMA-HGTQCNCZSA-N 493.683 5.738 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(Br)c1 1531304644 NGFKYOQTPQGKSC-LITAXMHPSA-N 493.199 5.326 30 40 JKEB COc1cccc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccc(C)cc1 1531382748 KCVJRRUHDGXRTQ-DXJNIWACSA-N 475.548 5.842 30 40 JKEB O=C(O)c1cccc(COc2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)c1 1531384069 UKJSBWWTVVEBHZ-UXHLAJHPSA-N 475.504 5.223 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C 2049238445 VMWUKKYHGOSZRT-YTXIKFBQSA-N 450.795 9.694 30 40 JKEB N#CCCN(C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1F 3335242 CRBSBZJBMOKVGY-UHFFFAOYSA-N 475.545 5.309 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)c2C#N)C1 8832425 WXDKJPIMNSCQCB-CYBMUJFWSA-N 473.425 7.590 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(CC)CC)cc3)C2)[C@@H]1c1ccccc1 8837315 JRFBRYRZBPZUKH-BNHRFMORSA-N 493.651 6.843 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 8922683 VDEBXGZUZYZFGQ-MRJHHRETSA-N 461.389 5.065 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8951427 QJZHJYUCURBXAF-CPHRPENTSA-N 497.961 5.083 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 9043419 DYCUASWAAOUEFG-NRFANRHFSA-N 476.579 5.848 30 40 JKEB COCc1cc(C)nc(N/N=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)c1C#N 9113701 YEWBARUJACHUPJ-KVSWJAHQSA-N 485.371 5.749 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9333910 LJJMHLVGADSUOI-FQEVSTJZSA-N 484.961 5.213 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 9379967 CFGMDYPIRDCDLT-HSZRJFAPSA-N 491.927 5.308 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c1OC 11869423 JEPSTJDLYMTIQV-IWIPYMOSSA-N 458.510 5.837 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(=O)O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 12349694 KIQGFIAUJJJJEL-DFBJGRDBSA-N 481.577 5.899 30 40 JKEB COc1cccc(/C=C2\C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)Nc2ccc(C#N)cc2)c1OC 12596109 UUIFTTMWPPOQGP-ACXJOVJBSA-N 489.575 6.499 30 40 JKEB COc1ccc2ccccc2c1/C=N/n1c(-c2cc(C)c(C)cc2C)cs/c1=N\C[C@H]1CCCO1 16044110 VLPHZYKKJRENBI-MDJIAHLOSA-N 485.653 6.266 30 40 JKEB O=C(C[C@@H](c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 16477319 FWTIDJFJLMPZMZ-HJIQQCSTSA-N 479.623 8.322 30 40 JKEB O=C1C(=CNc2ccc(-c3ccc(-n4cnc5ccccc5c4=O)cc3)cc2)C(=O)c2ccccc21 16525243 ZDKFMQWJQANHRZ-UHFFFAOYSA-N 469.500 5.428 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c(O)nc(SCc3ccccc3)nc1N2 17189606 LBECVGXFOJNTPH-IBGZPJMESA-N 494.414 5.802 30 40 JKEB CCOc1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 19855712 CRPIPWSQDPMSPR-XHLNEMQHSA-N 470.594 6.231 30 40 JKEB C=C(C)CSc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20358281 HGEJYIAVPRNDPT-UHFFFAOYSA-N 488.704 5.318 30 40 JKEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1cc3cc(Br)ccc3o1)C2=O 20648849 YVXPTBWQZZVGOW-MTJSOVHGSA-N 456.336 5.749 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccncc1)[C@H]2c1ccccc1 21721909 ZRKIKXWCTLZQPE-NDEPHWFRSA-N 466.585 5.014 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 22200365 RMIVRCBSQPCSCQ-BDANYOJNSA-N 484.721 6.501 30 40 JKEB in-vitro C=CCn1c(-c2ccc(C)cc2)c(NC(=O)c2ccco2)s/c1=N\c1ccc(Br)cc1 27024753 OYUUNNFWNAYYJB-LCUIJRPUSA-N 494.414 6.551 30 40 JKEB CCOC(=O)c1c(/N=C/c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)sc2c1CCCC2 32124919 YZDXLRGYNHRXNT-CVKSISIWSA-N 480.611 6.922 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 33834371 LTHNVTNWGAVCSG-LAMXGVLKSA-N 489.568 5.045 30 40 JKEB CCCCCCCCCCCCn1c([C@H]2CC(=O)N(c3cccc(OC)c3)C2)nc2ccccc21 97955671 LMUAZGNYDQTPEW-DEOSSOPVSA-N 475.677 7.486 30 40 JKEB O=C(/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1cccs1 100038583 RZVGGYZMZJMOBS-XFFZJAGNSA-N 461.305 6.096 30 40 JKEB Oc1ccccc1/C=N/c1ccc2nc(S[C@@H](c3ccccc3)c3ccc(Cl)cc3)sc2c1 100457406 IWRCBLVYUGKJIS-WVOIHLJESA-N 487.049 8.288 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102712882 AXGYFDAQRMTSJS-HOGKFDNTSA-N 491.415 5.154 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCc1ccc(Cl)cc1Cl 108976325 HVOJWOFWZMMHIC-UHFFFAOYSA-N 464.418 6.349 30 40 JKEB C[C@@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918036 HRDICSRHUYHWAD-KEYIMXEYSA-N 492.747 9.293 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1F 247744577 OYZJEHJTCBQMOT-ZKRBBLADSA-N 477.583 6.138 30 40 JKEB C=CCn1cc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)c2ccccc21 408630892 DOICPHOMCSVAJL-JAIQZWGSSA-N 466.950 5.492 30 40 JKEB CCCCN(CCCC)CCCN1[C@H](c2ccccc2F)C(C(=O)c2ccc(C)cc2)=C(O)[C@H]1O 408702781 QVLUVRLSWSGFQR-GGXMVOPNSA-N 482.640 5.797 30 40 JKEB Cc1cc(/C=N\c2ccc(Cl)cc2Cl)c(C)n1-c1ccc(I)cc1 408783309 MJRFGTRVPQMDEH-KSEXSDGBSA-N 469.153 6.756 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccc(C)cc1 408908690 AYYRHQPIKDRCQD-MDISCOTOSA-N 471.409 7.576 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=N\c2ccc(I)c(C)c2)c1C 408961628 UEZSBNGYSYKWHM-QFEZKATASA-N 456.371 6.629 30 40 JKEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1CCCc1ccccc1 408964364 QZPWAROFSIDIOY-CMEWOCMCSA-N 459.527 5.537 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)c(Br)c1 409034745 IGASTJHTEKHSQK-TXNBCWFRSA-N 478.118 5.331 30 40 JKEB O/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 409044780 DGPVSGMAMPUVAP-KPSZGOFPSA-N 453.945 5.906 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1OCc1ccccc1)C1=C(CCCC1=O)N2 409058777 SYYJGMLQKSMDKM-UHFFFAOYSA-N 468.380 6.273 30 40 JKEB CCOc1cc(/C=N/O)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409093312 ZXXPRECBDWGRDF-ODCIPOBUSA-N 496.179 5.217 30 40 JKEB C#CCOc1c(I)cc(CNc2cccc(Cl)c2C)cc1OCC 409121812 WPPBKEHJQQQTAU-UHFFFAOYSA-N 455.723 5.276 30 40 JKEB COc1ccc(Br)c2c1/C(=N/OC(=O)C(c1ccccc1)c1ccccc1)CC2 409144496 LJISBSQDMHFPMQ-LHLOQNFPSA-N 450.332 5.483 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1OC 409198105 XEOCFTFUDMRMCB-JVWAILMASA-N 473.554 5.883 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)o2)ccc1Cl 409208321 APRJNPLMKPJCDN-MOSHPQCFSA-N 452.919 5.668 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc12 409208377 FORZTWCTFLOPOW-STBIYBPSSA-N 474.398 7.639 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1c(Cl)cccc1Cl 409215054 ZJJCBNKTVZGGDK-UHFFFAOYSA-N 476.400 5.764 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)S/C1=N/c1ccc(F)cc1 409239087 GGXLGHNYSYILSP-MNEJGJRCSA-N 461.606 6.981 30 40 JKEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nc2c1CCCC2 409276720 VNNBXIKGAMMLNC-HNNXBMFYSA-N 454.665 5.479 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Br)c1OCc1ccc(F)cc1 409376889 DULPXBHZFJYLQC-ZMFRSBBQSA-N 487.325 5.165 30 40 JKEB CC(C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531385204 RJLRPKISRAHVJA-MZJWZYIUSA-N 496.792 6.149 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3cccs3)c2C#N)cc1OC 660137 GTDJXJHUAMTPHW-UHFFFAOYSA-N 487.606 6.097 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccccc1 681746 QGTUTWVBNRBCJB-NGOKVRLYSA-N 467.525 5.905 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 703116 JJKYKZXLAZFIPK-DEOSSOPVSA-N 496.544 6.142 30 40 JKEB Cc1ccc(-c2cs/c(=N/N=C3/CSC(=O)N3Cc3ccccc3)n2-c2ccccc2)cc1 1585211 GRRWXPNJFUDFPW-MPCRXZSDSA-N 470.623 6.097 30 40 JKEB N#Cc1sc2c(c1OC(=O)c1ccccc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 1644244 XVMCCKUDBYATMX-UHFFFAOYSA-N 481.558 5.663 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccccc3)c2c1=O 1966408 MBSHPSFEGBCATJ-UHFFFAOYSA-N 478.595 5.303 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4O)cc3)sc2c1 3066597 YRUFJOLCLLBCST-BHGWPJFGSA-N 457.780 7.144 30 40 JKEB N=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 3067601 CZBGVEUQNYSPRG-KRWDZBQOSA-N 454.377 6.126 30 40 JKEB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1F 3229210 JNJYPKNZRGHXCY-UHFFFAOYSA-N 488.153 5.421 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8384335 UEXICHVXOHYMRL-QHCPKHFHSA-N 486.549 5.854 30 40 JKEB C=CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC 8816994 IWKZFLZELHBTNM-RBJSKKJNSA-N 490.987 6.554 30 40 JKEB N#Cc1ncc(C(F)(F)F)cc1Sc1nccc(/C=C/c2ccc(Cl)cc2Cl)n1 8857406 LMHXBKKVYCDWSL-DUXPYHPUSA-N 453.276 6.390 30 40 JKEB Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4nncs4)c3C#N)C(C)(C)C2)o1 8898499 QLPCEBMDGVBZMW-FNORWQNLSA-N 468.629 5.882 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2Cl)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 8926226 INWHOKIPPJVRAA-SDHSZQHLSA-N 453.904 5.763 30 40 JKEB Cc1noc2c1[C@@H](c1cc(Br)ccc1F)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 8990759 MBMQEHIRVLTMFB-LRTDBIEQSA-N 469.310 5.548 30 40 JKEB Cc1noc2c1[C@H](c1cc(Br)ccc1F)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 8990762 MBMQEHIRVLTMFB-ZSEKCTLFSA-N 469.310 5.548 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9067769 QHTFBGCCBJCSOC-IBGZPJMESA-N 493.522 5.058 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OCc1cccc(Cl)c1 9260619 XJPSAZQIOKMPPD-UHFFFAOYSA-N 458.941 6.509 30 40 JKEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1 9763511 UIRURFCSHLSIRZ-AOKXBXCXSA-N 497.979 5.648 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 10075322 IZFNPODHYWCNLN-SOKVYYICSA-N 456.517 5.901 30 40 JKEB Cc1cc(/C=N/NCc2ccc(Cl)cc2)c(C)n1-c1ccccc1I 10118949 XDMRHYXLTGLPLN-ZMOGYAJESA-N 463.750 5.476 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1 12628896 DPIDSSBWTBUJTQ-PNJMJVHGSA-N 461.562 5.419 30 40 JKEB Clc1ccc(CO/N=C/c2cc3ccccc3nc2SCc2ccc(Cl)cc2)cc1 12961295 CWOJWAXJNPNGLL-MZJWZYIUSA-N 453.394 7.385 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nc2scc(-c3ccc(C)o3)c2c1=O 15224383 DVQJASUAUYWYDG-UHFFFAOYSA-N 493.654 6.241 30 40 JKEB CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16044683 GPZJVQWHKWGKRW-YIEQISPESA-N 476.442 6.388 30 40 JKEB Cc1cc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)c3ccccc3)n2)ccc1OCCC(C)C 16735885 XRGRIYNZPOEUAI-UHFFFAOYSA-N 498.570 7.347 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(I)cc3)[C@H]2c2ccccc2)cc1 16994884 LWPQMKMFSWMBBW-NRFANRHFSA-N 495.316 5.383 30 40 JKEB O=C1CCCC/C1=C/Nc1ccc(S(=O)(=O)c2ccc(N/C=C3\CCCCC3=O)cc2)cc1 17886006 XAZLSXGSRHCANW-YAFCTCPESA-N 464.587 5.397 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1F 18246047 ZTSSZYJTTVJJKG-IHMZUKPYSA-N 486.572 5.510 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19938736 VMJPEJBARNJQMM-RBISFHTESA-N 470.613 5.600 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2[N+](=O)[O-])cc1 22529873 TUXCBATVYKNSCG-DWXRJYCRSA-N 450.498 5.669 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(Cl)cc2)cc1 44859225 PGWZZBMVIXJHRW-HSZRJFAPSA-N 460.965 5.755 30 40 JKEB CCN(CC)c1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3[nH]2)cc1 49538700 DFPJVNKJJNPFLQ-JWGURIENSA-N 485.584 5.858 30 40 JKEB Brc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)oc1Br 59105221 YNBHGLUQXVBHJC-WYMPLXKRSA-N 463.213 7.023 30 40 JKEB Clc1ccc(-c2sc(N/N=C/c3ccc(Cl)cc3Cl)nc2-c2ccccc2)cc1 59475136 COUARDFYSKWUFQ-LGJNPRDNSA-N 458.801 7.883 30 40 JKEB COC(=O)c1cccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)c1 59500693 OWEAQTFXEXSIJH-MZJWZYIUSA-N 479.941 6.320 30 40 JKEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(F)cc1 78549880 RLBGCGIAKZZHPR-IBGZPJMESA-N 452.309 5.137 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C)c3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100201181 JCEGTSFTZNGRMI-GZCDXWOBSA-N 471.651 6.602 30 40 JKEB CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OC 100894523 AYROPQZKVDKSHX-QJOMJCCJSA-N 498.048 5.767 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(N3C[C@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S 100958156 WARGEKXGCNEWHN-RBMXQFEISA-N 498.718 5.348 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 102861686 PUANGZHISMKGFN-HFEWCJDKSA-N 458.514 5.679 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 102880181 ACSPCLUBONSFSD-CIKQMSCWSA-N 459.929 5.285 30 40 JKEB CCOc1ccccc1/N=C1\S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C(=O)N1CCCSC 102923099 VCFBLUYIKICQIM-NVZLDUMVSA-N 471.604 5.659 30 40 JKEB CCCCCCCCCCCCCCCC(=O)N(c1ccc(N)cc1)[C@H](C)CCCN(CC)CC 104152028 POBNZPSYGGCKCI-MUUNZHRXSA-N 487.817 8.594 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(O)cc1O 104365268 ALFYHROIXZCIQP-SLMZUGIISA-N 463.732 7.157 30 40 JKEB C#C[C@]1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)[C@]2([C@@H]3c2ccccc2)[C@H]1[C@@H]4c1ccccc1 206667303 APLDYJHJWKOWPY-KGKAYJLJSA-N 494.638 6.151 30 40 JKEB CCCCCCOc1c(Br)cc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1OC 408541213 FGWWROINBMZSNZ-HMMYKYKNSA-N 489.435 6.308 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 408587862 AJJQJLSYZXBXMF-LGJNPRDNSA-N 496.317 5.367 30 40 JKEB C=CCn1c(C)c(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)c2ccccc21 408630725 AOGICGAFBFOIEJ-BKUYFWCQSA-N 481.961 6.066 30 40 JKEB CCCCCOc1c(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cccc1OC 408913314 STWVXUMWYVONGM-GTRXGASASA-N 486.637 7.068 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 408913893 VWTMILCCUCYJKO-UUYOSTAYSA-N 471.267 5.291 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1Br 408937365 IZZBJPWBXLVVAY-QNAAZPGRSA-N 487.441 7.815 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Br)cc3)S2)cc1 408967999 YKFJEGVQPDEPSO-HYARGMPZSA-N 495.398 5.928 30 40 JKEB Cc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)c2ccccc2n1Cc1ccccc1 409052881 IXTYBSNULGZNIG-CIKNCDAESA-N 481.577 5.930 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OCC)c1OCc1ccc(C)cc1 409063878 FBGYSTVAKLGMEN-UHFFFAOYSA-N 498.619 6.829 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(OCC)c1OCc1ccccc1C#N 409117071 WLDFBNHYMLXJTN-QRQIAZFYSA-N 492.619 6.808 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1cccc(F)c1 409231858 MYHDRXKGKREMAQ-ZVHZXABRSA-N 496.991 6.657 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2cccc(F)c2)S/C1=N/c1ccc(OC)cc1 409236564 SUZZTMKHKMFUEF-AOFZEWBLSA-N 462.546 6.037 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1cccc(C(=O)O)c1 409277079 BCEKKFZMWNPCHC-UHFFFAOYSA-N 468.557 5.432 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 409312085 JITODJVIHQYLGR-GFCCVEGCSA-N 497.220 6.260 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1c(OCc2ccccc2F)ccc2ccccc12 1531384202 FGHDAGBTENVTFO-QXUDOOCXSA-N 499.545 6.817 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12 2332243334 HXWLKAXCQLXHML-VTUWBNLESA-N 472.710 6.062 30 40 JKEB C=C1[C@@H](C(=O)Nc2ccc(N3CCCCC3)cc2)[C@@H]1C(=O)Nc1ccc(N2CCCCC2)cc1 729827 DMJDTQXVQQUFDX-CLJLJLNGSA-N 458.606 5.047 30 40 JKEB C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1sc2cc(OC)ccc2c1Cl 1836104 MUFLTAHCJFQQLC-UHFFFAOYSA-N 455.992 5.983 30 40 JKEB O=C1C(=Cc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C(=O)c2ccccc21 2122082 BEWCQZBLLNOCRD-UHFFFAOYSA-N 459.328 7.188 30 40 JKEB N#CC1(C#N)[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 2273190 ONNWGFGPJJRLTP-DSNGMDLFSA-N 470.359 6.278 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(C)C)cc1 2401632 SJTYUOXTNUZGAW-UHFFFAOYSA-N 453.590 6.377 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)s1 2758818 ASSLBUKUFWCBLD-BCHFMIIMSA-N 497.682 5.723 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 3098477 DQIHWFSGWCMSQI-JOCHJYFZSA-N 499.348 5.003 30 40 JKEB C=CCn1c(SCC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)nnc1-c1occc1C 3344254 QOYFJUYUBPSGSI-UHFFFAOYSA-N 482.609 6.649 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3ccccc3OCc3ccccc3Cl)n(-c3ccccc3)n2)cc1 3664614 LZVNUYWQOKXCRS-UZWMFBFFSA-N 477.995 7.831 30 40 JKEB Cc1ccc(S(=O)(=O)N2/C(=C/c3ccccc3)C(=O)c3ccccc3-c3ccccc32)cc1 5004203 YONGLBOFWMKHCB-ZXVVBBHZSA-N 451.547 6.095 30 40 JKEB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 6280029 IHUOWYIBMAJVJJ-UHFFFAOYSA-N 499.665 5.709 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccccc1Br 8385147 UWZQLHCMEDQFIY-IPQBESIJSA-N 472.408 5.212 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C 8789216 TXJDQLXYLPFIEE-NUALJJGJSA-N 477.649 5.238 30 40 JKEB COc1ccc(/C(=N\OCCOc2cccc(C(F)(F)F)c2)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 8857117 NWLBRXXIAZHDNK-ZMMPRKTKSA-N 499.485 6.046 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3ccccc3C)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 8872775 NJVJXJVDYSZNKI-CVKSISIWSA-N 468.521 5.638 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 9271229 GXUTWCYXWIDGIU-JOCHJYFZSA-N 481.335 5.735 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 9777470 ADQGYBURBXXBIE-UHFFFAOYSA-N 494.462 7.884 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccc(OC)cc1 10146076 BMGMJQMSDNHIKW-UHFFFAOYSA-N 482.915 5.543 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)C(=O)N2C)cc1 12467405 JCQHLHOCKCBCTB-KBCCKEIDSA-N 469.585 6.679 30 40 JKEB COc1ccc(N/C(=N/C(=O)N2c3ccccc3Sc3ccccc32)Nc2nc(C)cc(C)n2)cc1 12564560 WWZKHYLWBRHKJB-UHFFFAOYSA-N 496.596 6.405 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(Cl)cc1 12652307 NMCGRKVSDVXERR-QYBDOPJKSA-N 475.976 6.427 30 40 JKEB N#Cc1c(NC(=O)/C=C\c2cccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)sc2c1CCC2 12844326 BTQSSSVZYIRQPG-FPLPWBNLSA-N 476.470 5.369 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2C2CCCCC2)cc1 13149190 FJPIKGDTJLYUCA-UHFFFAOYSA-N 482.009 5.715 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 13570617 ILYSRJBLCJGTFH-HSZRJFAPSA-N 486.549 5.799 30 40 JKEB CCN(Cc1ccccc1)c1ccc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 14361402 HNUZSONKXWDWHX-ZIBFIRQOSA-N 492.526 5.116 30 40 JKEB CCCC(CCC)C(=O)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 14730258 SEOWAMWRPDMNNB-UHFFFAOYSA-N 452.578 5.057 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(I)cc2)Nc2nc3ccccc3n21 16606892 QOGYYVVNFJGFBN-JOCHJYFZSA-N 491.332 5.922 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4O)cc3)nc2c1 16610603 AWXCUMAFADKZCQ-HWDKICEFSA-N 483.793 7.880 30 40 JKEB CCCC/N=C1/S[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(=O)N1CCCC 18077983 VZICSZFKLKPOCG-DFVMWDSZSA-N 463.953 5.588 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 19904454 ZQODHEJCJCMZJC-MBUUUQTISA-N 479.573 5.309 30 40 JKEB Cc1cc(Br)c(NC(=O)CSc2nc(C3CC3)nc(C)c2C#N)c(Br)c1 32770775 ONEUODAVXJWPAK-UHFFFAOYSA-N 496.228 5.098 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)Cn3c([C@H](C)NC(=O)c4ccccc4)nc4ccccc43)c2C#N)C1 32957726 YIKLGGKYGICCCN-ROUUACIJSA-N 497.624 5.224 30 40 JKEB C[C@@H]1C/C(=N/O)c2cc(-c3cccc(Br)c3)n(-c3cccc(C(F)(F)F)c3)c2C1 33748737 ZTLKODIJNLSUDB-UKAFKNFTSA-N 463.297 6.686 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 35147489 FSKLZIXWTIACHF-RUZDIDTESA-N 481.508 5.206 30 40 JKEB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(N2CCOCC2)c(F)c1 48252904 DTSVYUCTJKPDFE-RMKNXTFCSA-N 456.311 5.581 30 40 JKEB Cc1cc(C(=O)O)ccc1/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 59249057 VQFRWVXPYUFUAC-LSHDLFTRSA-N 450.741 6.604 30 40 JKEB CCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1 59663924 PTZNUCMNWMCOKY-BGABXYSRSA-N 451.651 8.605 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)/C(=C/c2cc(C)n(-c3ccccc3)c2C)C1=O 100274627 LARZLOWPWUXZNV-YDZHTSKRSA-N 481.379 6.278 30 40 JKEB Cc1ccc(CN2C(=O)/C(=N/Nc3c(Cl)cc(C(F)(F)F)cc3Cl)c3ccccc32)cc1 100322668 SYPDZLHGZYTXLR-ZTKZIYFRSA-N 478.301 6.684 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCC2 100473648 CHOXOYCJWTUCIC-DICXZTSXSA-N 475.526 6.069 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(OC)cc3)sc2c1 102804160 RXNUXSQIOBXYHG-JBCNATCCSA-N 460.511 5.087 30 40 JKEB C[C@@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1c(F)c(F)cc(F)c1F 215719926 IDIUGKKTDUAHNM-PCMXRQBPSA-N 467.875 6.161 30 40 JKEB COC1=CC=C(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)[C@@H](OC)C1 226781541 KWZVFVWSXLZZBC-XLIBHFEYSA-N 492.369 5.572 30 40 JKEB C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 299817391 AMYYCORMRINIHJ-UULMTCALSA-N 484.765 7.877 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(C)c4c(n3)CCC4)c2C#N)C1 408581180 HGKWHNUWOSTQRY-OAHLLOKOSA-N 454.665 5.479 30 40 JKEB CCn1c(N/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)nc2ccccc21 408692859 WZYZGOVNHYVZMB-STBIYBPSSA-N 454.961 6.888 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\c4ccccc4F)c3C)sc3c2CCCC3)cc1 408849674 XRBOYYKZMZRICM-LJUMEUDFSA-N 485.628 7.485 30 40 JKEB C=CCn1c(C)c(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc21 408870845 VUTQXTDUNQTAFN-OAAMCGJHSA-N 469.654 7.318 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2OC)C2=C1CC(C)(C)CC2=O 408899679 VIXGXUDFTCITLX-UHFFFAOYSA-N 472.025 5.681 30 40 JKEB CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccccc1C#N 408903866 AORGNSXEGBIMKS-OEAKJJBVSA-N 472.342 5.706 30 40 JKEB C=CCn1cc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)c2ccccc21 408929810 OJDKVASJUCRTEA-FCLXHUHZSA-N 470.642 6.442 30 40 JKEB Cc1cc(C)cc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C(=O)N2C)c1 408959770 FQTXAXIWGJODPV-NLIPKUAKSA-N 472.566 5.814 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1Cl 409009897 CILYVLYPJQNFTC-SIIHJCHUSA-N 478.017 6.222 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(Cl)c1OCc1ccc(Cl)cc1 409046987 STJRHACJYSAZFI-BRJLIKDPSA-N 458.370 6.637 30 40 JKEB Cc1nc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n[nH]1 409194022 KIILVYXPRCQHGD-FCUAXUHVSA-N 480.619 6.007 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409199078 BHAPZEJHFHZNKF-ZVHZXABRSA-N 450.343 5.910 30 40 JKEB CCOc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCc1ccccc1C#N 409207636 ZFFBRCAVFFAAIY-ZVHZXABRSA-N 489.622 5.492 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S/C1=N/c1ccc(F)cc1 409248818 RDLWTHNHKZZSEC-NHZVUIOOSA-N 470.909 6.061 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(OCc2ccccc2)c1 409284987 SLTZQXDHYXFEGG-UHFFFAOYSA-N 471.516 6.271 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(OCc2ccccc2F)c1 409296183 HKLMTDAJVLLDEZ-UHFFFAOYSA-N 489.506 6.410 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F 409311870 CESVJYXFVXFMKZ-UHFFFAOYSA-N 485.401 5.513 30 40 JKEB COC(=O)c1cccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)c1C 409380456 DTISTJFTFRVNMX-UVHMKAGCSA-N 454.885 5.342 30 40 JKEB C=C(C)COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc1 524730310 FAZLRFVVEGQDQT-AREMUKBSSA-N 469.585 5.452 30 40 JKEB biogenic CCCCCCCCOc1ccc(C(C)(C)c2ccc(OCCCCCCCC)c(C)c2)cc1C 1083803037 SXHQEJZOPDZUGO-UHFFFAOYSA-N 480.777 10.108 30 40 JKEB C[C@H]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)c(C(F)(F)F)c2C1 663905 UZQGEFCYZVDUGZ-NSHDSACASA-N 476.549 5.250 30 40 JKEB COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 1456574 LYYKDMOZZHNVBS-CRICUBBOSA-N 479.598 5.310 30 40 JKEB C=CCn1c(SCC(=O)c2ccc3ccccc3c2)nc2scc(-c3cccs3)c2c1=O 2106489 BACGBFHRHMQQBB-UHFFFAOYSA-N 474.632 6.501 30 40 JKEB OC(C/C(=N/Nc1ccccc1)c1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F 5062843 QAVCFWCWMFFPOM-WGARJPEWSA-N 455.196 5.511 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(S[C@@H](C)C(=O)Nc3ccc(C)cc3)c2C#N)cc1 6246139 SXYWMJXGCLLSID-NRFANRHFSA-N 493.632 7.032 30 40 JKEB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)Nc2ccccc2C#N)ccc1Cl 8693884 IMGHLVJVDMVXSB-UHFFFAOYSA-N 454.939 5.071 30 40 JKEB O=C(c1ccccc1)c1ccc([C@@H](C(=O)/N=C/Nc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 8733572 ROHWYWYGTPHXSX-AREMUKBSSA-N 470.931 6.509 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)c2C#N)C1 8901338 ZMRABPOYIHHUOA-HXUWFJFHSA-N 482.605 6.796 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(C)c(F)c3)oc3ccccc23)n1 8916275 BJTWZPMLGWIHOM-UHFFFAOYSA-N 481.936 6.085 30 40 JKEB O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccc(I)cc2)c1O)CCCC3 9041902 SSLNDPJPBVYKGX-UFFVCSGVSA-N 462.243 5.281 30 40 JKEB COc1cccc(COc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)c1 9047686 IPRSITKJZFTNAJ-RMORIDSASA-N 495.325 5.519 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 9600744 ONJLJRPIIUFQRM-KDYSTLNUSA-N 493.047 6.111 30 40 JKEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 9846473 IDKPJURAGJFTSA-FRDMNLSBSA-N 487.625 5.515 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 12402721 SLPMCEHYTBJCIN-SANMLTNESA-N 496.460 5.056 30 40 JKEB C=CCN(C(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1 12636985 NKSQTDJZPONWQQ-UHFFFAOYSA-N 491.569 6.841 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N 13142292 FVGRHJMGMRLGAA-PMVMPFDFSA-N 453.681 5.346 30 40 JKEB COc1ccc(C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)Sc2nnc(-c3ccccc3)o2)c(F)c1 13775252 CSYKXRBGFSLONV-HPNDGRJYSA-N 493.476 5.193 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)[C@H]2c1ccc(F)cc1 14606061 KRHRIMSUDVUKJX-LJAQVGFWSA-N 483.587 5.759 30 40 JKEB COc1cc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)ccc1Oc1ccc([N+](=O)[O-])cc1C#N 16214988 JOOKUYSZXZCKPX-HIUVJMHLSA-N 478.333 5.409 30 40 JKEB COc1ccc(Br)cc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 19682297 WNEPDZYDHJVUAB-WPWMEQJKSA-N 462.391 5.179 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1Cl 19804639 NHMBBXZJQAFHBA-DEOSSOPVSA-N 471.940 5.660 30 40 JKEB COc1ccc(Cl)cc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O 20575689 YKTRZOOSOAPLLE-NDENLUEZSA-N 474.991 5.205 30 40 JKEB C=C(C)C[C@H](OC(=O)CCC(=O)OC1CCCCCCCCCCC1)C(Cl)(Cl)Cl 22002600 RXSVMEGIHLINEO-IBGZPJMESA-N 469.877 7.231 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1c[nH]c2ccccc12 22568043 CNEJLOBSRIXJCT-UULLZXFKSA-N 460.537 5.942 30 40 JKEB Cc1ccc2c(c1)/C(=N\Nc1nc(-c3cc4ccccc4o3)cs1)C[C@@H](c1ccccc1)O2 32011576 ARKHBTPZKORURD-FGWAUOBPSA-N 451.551 7.205 30 40 JKEB C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O 59201374 FZEXGDDBXLBRTD-CXDXTUCNSA-N 490.725 5.082 30 40 JKEB in-vitro Fc1ccccc1COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1 59418357 OCWDHDNDVJSQNW-RDRPBHBLSA-N 483.551 5.380 30 40 JKEB COc1cc(OC)c(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Br 83259278 ZYMWSGHBWBOYKH-CHHVJCJISA-N 488.190 5.665 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1OC 96319741 NWQAENFCTTXOJJ-QHCPKHFHSA-N 494.592 5.385 30 40 JKEB C[C@H]1CCC[C@@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@H](C)CCC[C@H]1C 97945001 ZUOJLKWOJPKGHI-SYQHCUMBSA-N 480.440 5.107 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102496392 BQZJMIZHUIKBCL-NXLSWJSLSA-N 484.577 5.938 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C 102865449 FNKUMNDWIHDRDW-CJJGVWJISA-N 470.569 5.499 30 40 JKEB COc1ccc(/C=N/n2c(-c3cc4ccccc4o3)cs/c2=N/c2cc(C)ccc2C)cc1 103371221 GNXAYHLHEISNMD-DFPSCENFSA-N 453.567 6.703 30 40 JKEB CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 104134779 DELCMMPIHZCZIX-MOBKVPTQSA-N 476.872 5.077 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cccc(OC)c1OC 104350099 YROJUCZJJKXUBF-XAYXJRQQSA-N 463.732 6.983 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 107903251 FTHLIWXSBSTDGT-GOFMFUEOSA-N 478.379 5.528 30 40 JKEB C=CCc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc(OCC)c1OCc1ccc(Br)cc1 107938959 PZJZZABPLDGTFS-FMIVXFBMSA-N 499.361 6.530 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C)c2)nnc1-c1cc(Br)ccc1O 408544292 VBSHDIORYPEGSE-UHFFFAOYSA-N 493.814 5.292 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 408575577 OAAZYRJPZIEZLS-UHFFFAOYSA-N 491.396 5.392 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)c1 408731598 MDAUZOGVFSKMGA-AJBULDERSA-N 477.951 8.124 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1 408739522 XGNHSIZRJRGHJR-MYYYXRDXSA-N 472.013 6.851 30 40 JKEB Cc1ccc(C(=O)O)cc1/N=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 408848152 QIECIHKDETYRBT-YVNNLAQVSA-N 450.741 6.604 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)C(=O)N2C(C)C)cc1 408909906 FLUIOQIEXVHNFQ-KQDKSACUSA-N 492.644 7.740 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N\c1ccc(C)cc1 408910046 VUZGMQVZTQKKPY-YCJCGMCGSA-N 473.554 6.106 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)o2)cc1 408917587 XWPNMNKKHBGQPV-HSIVCTKQSA-N 484.533 6.130 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(OC)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408930441 XCTBXVXGPVQCDR-BQDIORIJSA-N 486.037 5.971 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408934451 ATRWXNFRGYYIQZ-TXDQDLALSA-N 458.605 8.124 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\Sc2ccccc2NC1=O 409108259 SXWAXJATGQFGPB-UUYOSTAYSA-N 463.356 5.985 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409208772 DHLRPHXUHYDVLA-DHRITJCHSA-N 464.370 6.137 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)cc1C 409215324 XPEVDJSTFMBENR-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccccc3C)c2)C2=C1CCCC2=O 409273404 XTFATPJTJIDSKC-UHFFFAOYSA-N 484.596 5.446 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)cc(C)cc2C)cc1C(C)C 409285521 UESPUUCETRBJOS-UHFFFAOYSA-N 467.613 6.701 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC(C)C)cc2)cc1C(C)C 409286659 ZIIDZPZQHAUKKH-UHFFFAOYSA-N 469.585 6.173 30 40 JKEB Cc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc2n1C(C)C 409292141 SEQVGJAHAOBMGO-UHFFFAOYSA-N 494.982 7.189 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccc5ccccc5c4)c3C)C2=O)s1 409336365 NVOHWABMPLXVNB-OZLYCKPMSA-N 458.612 6.079 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409352844 XELFFUVGLXPOCM-UHFFFAOYSA-N 468.966 5.660 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)c(O)c([N+](=O)[O-])c1 409353118 GXLJXXCDXGGWMF-WKULSOCRSA-N 467.481 6.475 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4ccccc4)o3)c2C#N)C1 409355148 BSBYAZOAJIQCMM-MRXNPFEDSA-N 466.632 5.475 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1C#N 882735 LCFKNTOKDLTIJZ-SANMLTNESA-N 476.532 5.269 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@H]2c1ccc(F)cc1 958601 MMBTXMCDWKIEJV-FQEVSTJZSA-N 461.562 5.814 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)[C@@H]([C@@H](c4ccc(Cl)cc4)C(C#N)C#N)C3=O)n2)cc1 1087298 NFAJWLHQVZRVDI-VXKWHMMOSA-N 475.961 5.258 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1O 2071858 LVIFVHYQSWZGHX-JFLMPSFJSA-N 459.502 6.555 30 40 JKEB O/C(Cc1ccccc1)=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(F)cc2)N1 2250011 UOTWIGWBTZBZHI-QFIPXVFZSA-N 459.912 5.306 30 40 JKEB Cc1ccc(C(=O)Oc2cccc([C@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)c2)cc1 3641156 XCVRPILBNMEFPS-GDLZYMKVSA-N 475.569 7.081 30 40 JKEB CCCCCCCCCCCCCCCCOC[C@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 8437616 VLBPIWYTPAXCFJ-DEOSSOPVSA-O 482.663 5.685 30 40 JKEB in-vitro O=C(N/C=N/OCc1c(Cl)cccc1Cl)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1 8781463 GRYMVVJSIVDJGP-UHFFFAOYSA-N 492.672 5.136 30 40 JKEB COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S1 8820809 VIYPEFHOTGMMBY-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc(-c2cccc(Cl)c2)o1 8820953 YGCVZUKOJZEBGN-VCHYOVAHSA-N 483.298 7.164 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ncccc4c32)ccc1OCc1ccccc1 8857532 BEOCUEUSGGCSRF-LJAQVGFWSA-N 490.603 7.023 30 40 JKEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1OCCCOc1ccc(C(C)(C)C)cc1 8875003 WQNKKEFVCCZTPF-TURZUDJPSA-N 477.561 6.195 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 9264351 YDYYGRJWJXUCFF-GDJIYFAZSA-N 480.520 6.096 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(Cl)c1)c1cccs1 9275673 HRMSMAMQHMHPAZ-GOSISDBHSA-N 470.934 5.933 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccc(F)cc1 9319610 VTTUVDAXVNXSJB-UGDMGKLASA-N 496.626 7.434 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc1I 9323332 BFDRCALNASVRTN-LICLKQGHSA-N 498.773 5.543 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 9359424 HGKSAOFIQSMGSB-HHHXNRCGSA-N 491.547 5.143 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 9379952 IHYLSOHLIGMYJX-HXUWFJFHSA-N 475.825 6.281 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2C)cc1OC 9546517 NXTNRTFJWFGPKK-WHLCRQNOSA-N 465.553 5.778 30 40 JKEB CCN1C/C(=C/c2cn(CCC#N)nc2-c2ccc(Cl)cc2)c2nc3ccccc3c(C(=O)O)c2C1 13129722 CKAVYCODPCVVNN-RGEXLXHISA-N 497.986 5.740 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1 13571532 CRWFXKSVVPESAR-NRFANRHFSA-N 462.502 5.682 30 40 JKEB COc1ccccc1/C=N/OCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 13572386 UJFYTDDGPRBHJC-OKCVXOCRSA-N 475.508 5.764 30 40 JKEB C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(OCc2ccccc2)cc1 14165015 SICUEJJHAGLBSQ-LHSJRXKWSA-N 454.452 5.144 30 40 JKEB Cc1cc(=O)oc2cc(OCC(=O)N3CCCS/C3=N\c3ccccc3C(C)C)ccc12 14358705 LNQSRWWFBJJQFP-QPLCGJKRSA-N 450.560 5.257 30 40 JKEB Cc1cc(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)c(O)c(Br)c1C 15134378 GSXDFFJYHPNSKU-BHGWPJFGSA-N 453.361 6.504 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccccc2)cc1 16742164 PVUIGIBERWLFJX-SANMLTNESA-N 465.549 6.509 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 16993821 PINYVWJGRBTTFK-NRFANRHFSA-N 482.414 5.705 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1 17143936 XMGUVAFVTPLVOT-FQEVSTJZSA-N 471.475 5.376 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)(C)C)cc1 18254420 HLUQFNQIILJZMV-LJAQVGFWSA-N 472.673 7.707 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccs1 20437907 WYDQJZOMGTYJIK-VWLOTQADSA-N 490.625 5.247 30 40 JKEB Oc1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3ccc4ccccc4c3)nc2c1 20522953 LVJFYHAJNIJWQF-UZWMFBFFSA-N 454.529 7.695 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C2=O)c2cc(OC)ccc21 28182580 YGZDKDHZHGXXTR-ZRGSRPPYSA-N 491.946 6.966 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1cccc(C(C)=O)c1 28615366 MCXDGUKIEBRMPB-NPGCFZLRSA-N 486.062 6.707 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)/C(=N/Nc2ccc(Cl)cc2)S1 36633785 RIRVNBHSGAOYOO-PDQUCZHJSA-N 494.407 6.835 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@H]1c1ccc(F)cc1 78547259 CNXQHOZGVCEVMS-HXUWFJFHSA-N 466.336 5.526 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC 86000432 IPUBNDNLVZUJAA-UHFFFAOYSA-N 480.862 11.492 30 40 JKEB O=S(=O)(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(Br)c(C(F)(F)F)c1 98072923 ZWDQQHSQMDFMIM-UHFFFAOYSA-N 466.172 5.427 30 40 JKEB CCCCCCCCCCCCCCCN(O)CCCCCCCCCCCCCCC 101010779 WLTNJXDHUDXYSY-UHFFFAOYSA-N 453.840 10.860 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(Cl)c4)c3C)C(=O)N=C2S1 101195401 RLGWBOILSGNUAK-DVELLGFNSA-N 482.053 6.727 30 40 JKEB CSc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 101643763 HWWNMQXZLOJPPW-INCSMEFSSA-N 460.580 5.911 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(Cl)cc1Cl 408596435 ZDLCNCJKXCQYPT-LGJNPRDNSA-N 475.328 6.430 30 40 JKEB COc1ccc(/C=N/c2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)c(OC)c1 408720200 ZLMUYAMHDBIEQU-VVEOGCPPSA-N 496.475 5.710 30 40 JKEB COc1c(OC(C)=O)ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1[N+](=O)[O-] 408721340 PIHPNODOXLCXBU-XECRPNIISA-N 489.509 5.337 30 40 JKEB CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(C=C2C(=O)c3ccccc3C2=O)c1Cl 408816166 JAXOOFBZSJFNBL-UHFFFAOYSA-N 456.281 5.969 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)n(-c3sc(C)c(C)c3C(=O)OCC)c2C)C(=O)N1CC 408846552 NZRPFSNBHJQRJF-BFZMTNHXSA-N 459.637 5.261 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1ccc2ccccc2c1 408905432 YMKALBCYJHAYHC-VUTHCHCSSA-N 488.587 6.962 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408915754 ZTJSLCRUFTVEFX-KFTSHILKSA-N 479.649 7.401 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc(Br)c1OC 408942876 RBTONTLSOMZNIM-MBZYMXRXSA-N 489.413 7.043 30 40 JKEB COc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)ccc1OCc1ccc(C(=O)O)cc1 408965554 IRNKPDLOQTZNKW-RDRPBHBLSA-N 452.510 6.467 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)cc(Cl)c2OCC)C1=O 409002928 QEEHXDZTDSWONS-BOPFTXTBSA-N 464.370 5.936 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCC 409074070 RSBICMUYWMXQDG-UHFFFAOYSA-N 491.672 6.528 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccccc2F)c(Br)c1 409082108 RQKTUSYLXABODA-PDGQHHTCSA-N 452.279 5.512 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 409092883 WNADTALIVVRJSA-RYPKJOHWSA-N 495.601 6.090 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 409140023 CKQWOGZBMDUWLK-MXAYSNPKSA-N 483.980 6.451 30 40 JKEB N#Cc1ccccc1COc1ccccc1C[C@H]1SC(=O)N(Cc2ccc(Cl)cc2)C1=O 409143156 VJHRLICCOALPAI-HSZRJFAPSA-N 462.958 5.597 30 40 JKEB Brc1ccc(N/N=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)cc1 409203050 UKCLPTYXRKATFY-NTFVMDSBSA-N 454.371 7.051 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C(=O)N1C(C)C 409213551 UJRPCWZUNBPJAK-KWKYFYOMSA-N 495.048 6.023 30 40 JKEB C#CCn1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409283748 SWIWTTWLMQECEH-UHFFFAOYSA-N 461.363 5.061 30 40 JKEB C[C@H](Oc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1)C(=O)O 409289618 NZBYFZFOXCFNJT-HNNXBMFYSA-N 487.899 5.197 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409404259 OXUYGTKEZUKZIE-UHFFFAOYSA-N 494.776 5.926 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 1531146962 FTGLLRZFIVYGPQ-ZMFRSBBQSA-N 494.345 5.297 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H]1c3ccccc3C(=O)N1c1ccc(C(=O)c3ccccc3)cc1N2 659876 LPSMDXAEZSJUBA-FWUCURJTSA-N 496.566 6.445 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1O 1271810 OHKNHKNZLIGSPP-UHFFFAOYSA-N 469.625 6.321 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 1812137 WCDPURFLRWKEJQ-KRWDZBQOSA-N 481.470 6.340 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC 2088325 SXTMYIHRXFYEHJ-WRHNGFHOSA-N 484.640 6.760 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 2351211 WSLXIAZPDLHOSU-BQYFSVDLSA-N 494.458 6.627 30 40 JKEB CCCCc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1 3258568 FGUZACAOLPRZSC-UHFFFAOYSA-N 496.636 5.767 30 40 JKEB COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)ccc1OC(=O)c1cccs1 3376764 VVQCZDRUBXZCID-BBCXFFAXSA-N 468.534 5.682 30 40 JKEB N#Cc1cccc(NC(=O)COC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)c1 3476408 LVNUJXQGGPYEFF-UHFFFAOYSA-N 455.297 5.240 30 40 JKEB CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCC3)cc1 4108600 ZXPLPKAZBVCYAM-OGLMXYFKSA-N 477.630 6.103 30 40 JKEB Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C\c1cccc([N+](=O)[O-])c1 5808918 CJUKTJXWIFOPJJ-NXVVXOECSA-N 492.560 6.776 30 40 JKEB Cc1ccc2oc(-c3ccc(Br)c(/N=C/c4cc5c(cc4Cl)OCO5)c3)nc2c1 8386334 FYPNQJOFJSSFKG-KIBLKLHPSA-N 469.722 6.698 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 8818021 OZOLNMYHEDANEZ-NRFANRHFSA-N 478.476 5.366 30 40 JKEB Cc1ccsc1/C=C/C1=Cc2c(sc(NC(=O)CSc3nncn3C)c2C#N)C(C)(C)C1 8899051 RTKCAHYLIIPURS-AATRIKPKSA-N 481.672 5.627 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@@H]2c1ccccc1Cl 9111079 RYDUUQIVBOTWQE-AREMUKBSSA-N 456.973 6.793 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 9311171 SADSAPGCOVLASG-QNKGDIEWSA-N 461.008 8.832 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9339566 JFNHOLZYXNLMPB-FQEVSTJZSA-N 484.961 5.213 30 40 JKEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)c4ccccc4)nnc3c2CO1 9450108 SYLWPLMVHIPCGF-UHFFFAOYSA-N 469.570 5.171 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(c1cccs1)=NC2(C(F)(F)F)C(F)(F)F 12402219 NQLYTWUFLSLGMS-UHFFFAOYSA-N 476.442 6.110 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@@]1(O)O[C@H]2c1ccccc1 12657147 XZZPIAIYKCQMDS-YZXFNFELSA-N 468.637 7.186 30 40 JKEB biogenic C=C(C)[C@@H]1CC[C@]2(N=C=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 12661076 VQWHXXYGQNAQAN-DCZMCBCASA-N 451.695 7.301 30 40 JKEB biogenic O=C(O/N=C/c1cc2ccccc2nc1SCc1ccc(Cl)cc1)c1cccc(Cl)c1 12961286 DULPXOFXHQXJEX-MZJWZYIUSA-N 467.377 7.025 30 40 JKEB CN(CC(=O)Nc1ccccc1SCC#N)Cc1ccc(-c2ccc(Br)cc2)o1 13108150 LDUQZPJANRLADI-UHFFFAOYSA-N 470.392 5.395 30 40 JKEB Cc1cc(C)nc(N/N=C/c2c(C)nn(-c3ccccc3)c2Sc2nc3ccccc3s2)n1 13303460 YWGOGFTUUMIJPY-AFUMVMLFSA-N 471.615 5.794 30 40 JKEB COc1cc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3c2c(C)nn3-c2ccccc2)ccc1O 13570810 NXZJJRIBPOQAGM-NGOKVRLYSA-N 493.563 5.559 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2C)cc1 16362945 HTEIYFKMEDUWRM-SSEXGKCCSA-N 495.623 6.259 30 40 JKEB O=C(O)c1ccc(Cl)c(-c2ccc(/C=N\Nc3ccc(I)cc3)o2)c1 16427934 FSENWWSDVKUTJE-FBHDLOMBSA-N 466.662 5.349 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1ccc(Cl)cc1 16662975 CIAJZPKGMOJGIH-MZJWZYIUSA-N 477.973 6.446 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20052388 ZLZXDIHMUKLPJG-CFWGEQFBSA-N 467.521 5.691 30 40 JKEB biogenic CCOC(=O)Cc1csc(N/N=C\c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)n1 31833913 YMTKJXSUBAZEJG-GATIEOLUSA-N 494.400 5.589 30 40 JKEB O=[N+]([O-])c1cc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)ccc1Cl 33936005 JGNIZCBDGUWOEP-VROXFSQNSA-N 494.830 5.163 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3ccc(OC(=O)c4ccc(Br)cc4)cc3)n2)cc1 59387381 SGZFOANNBBJZEZ-VULFUBBASA-N 492.398 6.546 30 40 JKEB O=C(Nc1nc2ccccc2s1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573767 LRXXUGREWIFGQQ-SECBINFHSA-N 462.240 5.270 30 40 JKEB CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 70697390 LSIDWNBKDSCZRU-RJTWTVPHSA-N 470.738 8.207 30 40 JKEB biogenic COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 96769359 BXWDRZVQEDMCTP-ODLFYWEKSA-N 454.309 5.926 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S[C@@H](Nc3cccc(C(F)(F)F)c3)NC2=O)cc1 97959607 ZQOWIOCYEAHRBQ-FOOJEKODSA-N 478.580 7.044 30 40 JKEB CCCCCCCCCCC[C@H](CC(=O)[C@@H](CCCCCC)C(=O)OC)O[C@@H]1CCCCO1 97978738 RYBPPYGMJPYBFL-RGSZASNESA-N 468.719 7.538 30 40 JKEB in-vitro CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 100127209 KXODFQBUPQHIPJ-HXOBKFHXSA-N 469.628 5.112 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Cl)cc(Br)c3O)S2)cc1 100194744 NWBTXPGVGFJPNJ-OVCLIPMQSA-N 453.745 5.098 30 40 JKEB CCN1/C(=C2/S/C(=N\Cc3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100202076 CTNDMITURNEWKO-GZCDXWOBSA-N 471.651 6.162 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc3nc(SCc4ccc(F)c5ccccc45)sc3c2)cc1 100478850 DNIFRGYUMFFCRZ-MZJWZYIUSA-N 473.554 7.540 30 40 JKEB CN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)S/C1=N/c1ccc(N2CCOCC2)cc1 101646023 VXOBTBHRXBOEJC-PBMMBSBSSA-N 479.605 6.063 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 102567843 WFUSZOHJOSYQBW-NHFXJNLRSA-N 475.825 6.124 30 40 JKEB CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccccc2OCc2ccccc2)=C(O)C1 103561733 QOZOHJIZEYDLLH-UHFFFAOYSA-N 474.597 6.752 30 40 JKEB C/C(=N\c1cc(Cl)ccc1Cl)c1c(-c2ccccc2)nn(-c2ccc([N+](=O)[O-])cc2)c1O 104124961 HGVDNZJRJRWVCI-VULFUBBASA-N 467.312 6.601 30 40 JKEB CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(Cc2ccc(C#N)cc2)c2ccccc12 111672130 XTIZVMKMDDSMCC-QFEZKATASA-N 482.996 5.819 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118914714 NBYMYOUPDJRGDD-XGFBQNPASA-N 488.800 8.891 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc21 223484284 RUZJKHIVCLCPIO-MTJSOVHGSA-N 486.468 7.295 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1 408529944 JRPAKJCOABWRIX-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)S2)cc(C)c1Br 408767532 YGFURPSTMXNDJO-ODLFYWEKSA-N 497.370 5.916 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4Cl)cc3)c2C)SC1=S 408816813 MFAGRRHPLUIRIR-IWIPYMOSSA-N 495.069 6.714 30 40 JKEB Brc1ccccc1/N=C\c1cc(Br)c(I)o1 408846831 LCYFYIPUNOCSHX-UUASQNMZSA-N 454.887 5.160 30 40 JKEB COc1cc(Cl)c(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408850946 GYNWOCLKKYGFJL-HDDFFKRISA-N 471.022 6.540 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cccc(OCC(=O)O)c2)S/C1=N\c1ccccc1 408875575 KENFXLAVJSOKQX-OCDNKITHSA-N 450.560 5.333 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)N2C)cc1 408913278 SMJCVOTZUDNETH-POHNCSCLSA-N 453.361 6.251 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408935741 DOUSWOVYAPVKOV-ITXBLVSESA-N 472.632 8.514 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O[C@@H](C)CC)c(OC)c3)S2)cc1 408951060 HQYQCHHQFATAOO-ZXOFLVKFSA-N 460.983 5.816 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)o1 408966483 OSLKAHVVCJZUBB-VCHYOVAHSA-N 473.337 6.152 30 40 JKEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 409018954 ZNGWSGFAJZDJPB-WTFDWONZSA-N 456.571 5.620 30 40 JKEB C#CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC 409071978 TWPWNRUCJRWFJK-UHFFFAOYSA-N 487.640 5.799 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc(Cl)cc3Cl)c2C#N)C1 409083837 OQZAVZVDMABUKH-HGNFZYRHSA-N 497.491 8.407 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409171529 DBTVBMCJLPIVKM-JFLMPSFJSA-N 494.547 6.666 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 409212719 PXGPRSUHMAIADJ-BZTNSOLFSA-N 469.563 5.272 30 40 JKEB Cc1c(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 409220224 ZOQRMHFDQTZGHK-DICXZTSXSA-N 491.572 5.789 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1cccn1-c1ccc(C(=O)O)cc1 409228729 DHWVLUIVEJMFLP-WQRHYEAKSA-N 458.326 5.374 30 40 JKEB O=C(O)c1ccc(COc2cccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2)cc1 409276498 RXAIPVGXEDRTBS-UHFFFAOYSA-N 481.552 5.604 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1 409294161 LMBDJYVGDHZEPP-UHFFFAOYSA-N 476.374 5.744 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2cccc(F)c2)c2ccccc12 409299651 RFYRYYYGGNTDCL-UHFFFAOYSA-N 489.348 5.492 30 40 JKEB Cc1ccc(-n2c(C)cc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2C)cc1 409308351 WZJDCPUENFCZRK-UHFFFAOYSA-N 477.406 5.881 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OC(C)C)cc1 409405501 UZJBLJKDWDXARO-UHFFFAOYSA-N 476.580 6.140 30 40 JKEB CC[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405989 POKLBEWSNOICJV-SFHVURJKSA-N 457.530 5.140 30 40 JKEB CC1(C)CC[C@]23CC[C@]4(C)[C@@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@@]6(C)[C@@H]5[C@H]5O[C@H]5[C@@]4(OC2=O)[C@H]3C1 1529054244 ATQBPBZOVWXRTA-LLEDFQTPSA-N 468.678 6.104 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 1531383820 QTBJHHQWVDNJAU-RDRPBHBLSA-N 476.492 5.433 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(I)c1)Nc1ccccc1N2 729486 UHJDUAUZASZCQZ-WNSKOXEYSA-N 498.389 6.332 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1 1002568 IDJHRIDNFWSITJ-UHFFFAOYSA-N 477.988 6.019 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@](C)(CC)OC3 1816899 FVJBHCRVUJVFAL-SANMLTNESA-N 486.703 6.760 30 40 JKEB N#Cc1cccc(Sc2ccc(Cc3ccc(Sc4cccc(C#N)c4C#N)cc3)cc2)c1C#N 1848904 CUEASWVOAMZWND-UHFFFAOYSA-N 484.609 7.067 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 2354435 VCUGLAXNEHRRGZ-DJJQPEHWSA-N 474.424 5.482 30 40 JKEB Clc1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1 2905094 ODFBQKMLGFVNLX-QXUINVRJSA-N 463.024 7.968 30 40 JKEB CCOC(=O)NC(N(C1=NC[C@H](C)S1)c1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F 3103152 CSWAEHZQZIMQRT-QMMMGPOBSA-N 481.821 5.344 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3o2)cc1C 3114054 KTAUDOSDXFZVJG-OPEKNORGSA-N 455.739 6.984 30 40 JKEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(N2CCCCC2)cc1 3176716 NHDBSYHSQTUMLZ-UHFFFAOYSA-N 450.995 5.170 30 40 JKEB CCc1cccc(CC)c1-n1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cccnc1 3222409 MHSVGYJTCNKYSL-UHFFFAOYSA-N 453.571 5.301 30 40 JKEB COc1ccc(CSc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c2C#N)cc1 8451246 HEZDGRWZIBWLLB-UHFFFAOYSA-N 458.549 6.741 30 40 JKEB COc1ccc(CC(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C[C@@H]2CCCO2)cc1 8916054 XCWIRCYGAKKZAU-SANMLTNESA-N 491.591 6.063 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9124322 LYBAJULDZWAHPR-YOUPSONNSA-N 485.536 5.285 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 9296048 DZJDPVIVWUOJTC-WQRHYEAKSA-N 492.778 5.360 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(OC)cc2)cc1 9380705 BPJGDIUFPNEOGZ-JOCHJYFZSA-N 483.442 5.506 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 9446521 ZMLKSZNEYDYFGK-JEOXALJRSA-N 487.364 5.556 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 9775625 FHPUMCJQFUVNEU-UHFFFAOYSA-N 478.007 7.369 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)o1 9849451 JEVSNZUSPNDQNJ-LSHDLFTRSA-N 489.622 5.267 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(C(C)=O)c1 15946599 CDEGUKGNNMUDMO-QDJRPKQISA-N 467.616 5.672 30 40 JKEB C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2cccc3ccccc23)S1)c1cccc2ccccc12 16136736 GXXATSSCOWRTEB-UJEJHLKSSA-N 466.566 6.174 30 40 JKEB Cc1ccc(C)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1 21722188 YPHKHLDQQSESAN-AREMUKBSSA-N 455.558 6.745 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 35164456 FMUSFJANCFKPLO-RUZDIDTESA-N 466.597 5.696 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1 36470746 VYKXHACRXTYNSO-AFUMVMLFSA-N 490.317 5.633 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc(Cl)cc1 59194471 NXRCMJJGPMYMHE-AFUMVMLFSA-N 451.935 6.014 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)NC[C@H]1CCCO1 59474848 GCDBKZCQZVIIOH-ACAPYZNFSA-N 480.442 5.741 30 40 JKEB N#Cc1c(CCCNC(=O)N[C@H](c2ccccc2)c2cccc(Cl)c2)nn(-c2ccccc2)c1N 62626224 TVLAUKJOVWAJAX-RUZDIDTESA-N 484.991 5.001 30 40 JKEB O=[N+]([O-])c1cccc(-c2oc(/C=N/c3ccccc3)c([N+](=O)[O-])c2-c2cccc([N+](=O)[O-])c2)c1 73314368 PWDOPJADXPHLAH-ZVHZXABRSA-N 458.386 6.089 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)cc1 83261795 KHSUCKMHVAAUJJ-IMRQLAEWSA-N 479.605 6.661 30 40 JKEB CCCCCCCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(OC)c(OC)cc12 95609057 RVNYQBXCECLQPA-UHFFFAOYSA-N 488.544 5.022 30 40 JKEB CCOc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 100038012 SAFUDTIVEMFAPO-DMUCSGCTSA-N 498.582 6.039 30 40 JKEB CCCCCCCCCCCCCCCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21 100167109 ZBJZFLSJMHEHGR-WGPBWIAQSA-N 491.720 8.982 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21 100201650 ULKNMGFLPAKFHR-NPGCFZLRSA-N 453.608 6.523 30 40 JKEB O/N=C(/c1cc2cc(Br)cc(Br)c2o1)c1ccc(Cl)cc1Cl 100331218 RHDXFOINODXMTL-XSFVSMFZSA-N 463.940 6.491 30 40 JKEB CCCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 100366532 GCRFDXOLELFSRM-QMFBREEUSA-N 468.678 6.629 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)cc1OC 101014964 ORKOCJWKQFMWQK-HCQPBSQESA-N 493.691 6.133 30 40 JKEB CC1(C)C[C@H]2C[C@@](C)(CN2CC#CC[C@@](O)(c2ccccc2)c2ccccc2Br)C1 101110751 PBIQFUZKYRBPQF-ZDJNHPEVSA-N 466.463 5.979 30 40 JKEB CCCCCCCCn1c(=N)c(C(=O)Nc2ccccc2C)cc2c(=O)n3ccccc3nc21 101346969 PLRDISWOTYKBBA-UHFFFAOYSA-N 457.578 5.050 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1Cl 102511718 ZXDMWTJRTSZISP-MOBKVPTQSA-N 483.351 5.409 30 40 JKEB CCCCCCCOc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 105042059 MBJWRFLKYXHZHA-CVKSISIWSA-N 462.446 7.912 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Br)cc(Br)c1O 408530234 LLYGFFJLRBURBE-MLPAPPSSSA-N 488.588 5.462 30 40 JKEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC 408572481 RHBIDKKYPCOINL-FQEVSTJZSA-N 492.960 5.442 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 408576540 WHFJNMJIIBKFAH-UHFFFAOYSA-N 482.319 5.482 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1 408596482 ZPFAIHTXUFLPGZ-ZMOGYAJESA-N 471.307 5.496 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 408734613 ZPVVRDBKWOEYNC-ZKKFKWFVSA-N 481.857 5.109 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C)cc3C)c2-c2ccccc2)cc1 408743902 VXLLFSXYXODZJM-PPFNPFNJSA-N 470.616 8.577 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1 408772249 NDQQHSAQAZNFSF-OXWVMCNISA-N 456.611 6.156 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1c(C)n(Cc2ccc(F)cc2)c2ccccc12 408789768 LDKYFFYSZHIMGX-HHHXNRCGSA-N 492.550 5.879 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408794755 SVNZOOUQHWLKEV-SANMLTNESA-N 494.978 6.084 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)cc4C)NC3=O)c2C)cc1 408844666 DWYYZFZCMIFDSN-XKZIYDEJSA-N 451.979 5.956 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1ccccc1 408860861 GURDMCHYMRAOEZ-RXQVSFMMSA-N 455.421 6.632 30 40 JKEB CCOc1ccc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1OC 408894754 FOVXBVKPEUBHGS-UHFFFAOYSA-N 457.570 5.708 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1OC 408905740 DEVHHLPSYBEVMT-AJGXWLHTSA-N 456.567 6.064 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc(OCC)c1O 408910114 WHRMLNIWUPWMFR-GTRXGASASA-N 484.621 6.366 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3O)C(=O)N2C2CCCCC2)cc1 408912622 OFLBKHZTUYERKI-LISDSOCTSA-N 471.420 6.400 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccsc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408938710 RZUSNTYSNDANMK-YVOCRCSPSA-N 450.541 5.259 30 40 JKEB COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 408971635 KOZKSMGCEJUWGN-ODCIPOBUSA-N 457.180 6.334 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(C)cc2C)c(-c2ccc([N+](=O)[O-])cc2)s1)c1cccc([N+](=O)[O-])c1 408973438 AVLLOSZSUZKDKH-WPWMEQJKSA-N 487.541 6.746 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O 409045350 GLZBSYMPEGHSPP-NTEUORMPSA-N 465.720 5.186 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)S1 409078061 GKBWQURIIPKNES-ZHZULCJRSA-N 485.989 5.267 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccc3ccccc3c2/C=N/Nc2ccc(C(F)(F)F)cn2)c1 409106624 OHSDLFUUHNVEFM-IPPBACCNSA-N 466.419 6.187 30 40 JKEB CC(C)Oc1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c(OC(C)C)c1 409143927 WXXFXOJSCHDQBL-BIZUNTBRSA-N 464.565 7.810 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289930 JCMQDSPKRHWKFO-UHFFFAOYSA-N 496.523 6.025 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1O 409291533 QCFBUPVHPBGFKI-UHFFFAOYSA-N 459.889 5.450 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 409305438 NHPXMRJPLFFQRZ-UHFFFAOYSA-N 469.501 5.422 30 40 JKEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 1531244990 IZPWWHQTXAIFFR-IXORVSQSSA-N 484.394 5.300 30 40 JKEB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 1534691075 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CCCCN(CCCC)c1ccc(/C(=N/[C@@H](C)CCCN(CC)CC)c2ccc(N(C)C)cc2)cc1 4522443 QDBUEZCSUNCLAT-PJGGMPLZSA-N 492.796 7.507 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc2ncccc2c1 6078601 BDQYJMWNXLIMKK-ZMJSQEKZSA-N 479.030 6.438 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)c2C#N)cc1 6246480 JPLBJCHHZCFBDP-UHFFFAOYSA-N 494.576 6.543 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(-c2ccc(I)cc2)o1 6473701 WNSSQGRQBYDXMX-PDGQHHTCSA-N 472.307 5.443 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3)c(OCC)c2)SC1=S 8722076 LUGYUUOGLATHOY-OQKWZONESA-N 455.601 5.320 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8983857 NQZLLVLZZNARJB-RUZDIDTESA-N 482.605 6.819 30 40 JKEB C[C@@H]1CCC[C@@H](N2C(=O)[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 9087618 LLHBYJHDXPSLDI-BUEPAFOTSA-N 494.529 5.167 30 40 JKEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9186799 QBYZVSAXSQQIFV-NRFANRHFSA-N 488.521 5.076 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc(C#N)cc1 9197380 HRPBGMCWGKJTGE-CCVNUDIWSA-N 454.357 5.966 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 9323818 AQESHXCDCVFWJE-LICLKQGHSA-N 494.197 6.908 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccccc1 9379915 XKAYQBIRGLIBFS-AREMUKBSSA-N 471.553 5.189 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9403639 BZUYHUGHMSEXLR-RUZDIDTESA-N 490.556 5.734 30 40 JKEB N#CCn1c(CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)nc2ccccc2c1=O 9491613 AMPULMCXJONOQS-UHFFFAOYSA-N 471.973 5.264 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1 9925850 HBCYPERGTPVMTF-MFKUBSTISA-N 463.584 5.641 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(C(C)C)cc2)cc1 10035275 JALIULDIYICLPU-FDDCHVKYSA-N 482.506 5.845 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccc(Cl)cc1 14010267 UDKKPXHYYWSQIE-UCQKPKSFSA-N 499.419 6.863 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccccc1OC 14406476 ULTBXUCRKLJXGJ-JVWAILMASA-N 473.554 5.801 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@@H](C(C)(C)C)C3)cc1 15946129 CGRAPERODLUAMF-IUUQDGFPSA-N 481.061 7.564 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N\c1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1 18124911 ZPHAICVFCDDZKO-ULPWCQAASA-N 465.302 7.031 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br 19315110 LDFPTMMYIKYQCQ-JOCHJYFZSA-N 488.422 5.548 30 40 JKEB Clc1ccc(-c2sc(N/N=C/c3ccc(OCc4ccccc4)cc3)nc2-c2ccccc2)cc1 59475142 OTDVULKLSNUDLZ-ZCTHSVRISA-N 496.035 8.156 30 40 JKEB CCCCCCOc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(-c3ccccc3)s2)cc1 59484312 NLAJPYJNZRNMNT-MWAVMZGNSA-N 469.654 8.191 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 96576509 FGOSVHBBXNGZTJ-RGVLZGJSSA-N 496.888 5.840 30 40 JKEB CCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC)c(C)nc1C 98023040 RXQJDTODEFXLMS-UHFFFAOYSA-N 475.714 8.293 30 40 JKEB O=C(Nc1ccccc1Cl)[C@H]1CC(=O)N(CCc2ccccc2F)/C(=N\c2ccc(F)cc2)S1 100129121 PJZYDUUNGJMRSD-MVQVBJGYSA-N 499.970 5.821 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1cccc2ccccc12 100394357 VACJDBAQCNQUHU-QTEAAIINSA-N 484.408 6.293 30 40 JKEB CCCCCCCCN(CCC#N)CCOCCOCCN(CCC#N)CCCCCCCC 100923479 QBNHTDUAQJKBNB-UHFFFAOYSA-N 478.766 6.172 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102517547 LKZCMPHPEFJPIF-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102884269 NLAWSVOVSWVEDD-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)c(F)c3)N(C(C)C)C2=O)cc1 102918949 LXDXQCABTNBOEL-JEOADQEBSA-N 461.946 5.050 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3cccc(Cl)c3C)NC1=O)[C@@H](C)CC(C)(C)N2C(C)C 223603231 VHQWHWKOWALOKF-GHRPQRKGSA-N 482.093 7.349 30 40 JKEB COc1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408544532 UONFYMZZNWQMPP-OCSSWDANSA-N 480.967 6.443 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1C 408576699 ZBECLIOSLFQGOA-UHFFFAOYSA-N 475.928 5.527 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(C(C)C)cc1 408702809 RRGVXDZRTULNSX-HSZRJFAPSA-N 466.534 5.112 30 40 JKEB COc1cccc(/C=N/c2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c1OC 408723257 SEIZGBHEOPPIRD-CVKSISIWSA-N 459.527 6.462 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2cccc3ccccc23)c1C 408798107 UHXMUQKTLLNKHN-HHHXNRCGSA-N 474.560 5.989 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC 408815384 JGBQIBBGAGRPRH-IJNUXEFVSA-N 488.996 6.559 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 408877374 VLBPABWTTBJLJN-WQRHYEAKSA-N 464.768 5.904 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cccc(Cl)c1 408898724 MOTWYCGTCMPOFF-ZMOGYAJESA-N 470.869 5.580 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)C(=O)N2C)cc1 408912191 MGTGUWVWNJNHDB-MJPIBHRASA-N 483.420 7.115 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc(C)cc1 408913404 QOOAAMSDQYXNKI-HSHJPCDPSA-N 456.611 6.978 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)o1 408917363 RZOJCODHTHXQTF-RFPIQIMSSA-N 484.533 6.350 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1Br 408943071 RNVIWGCJJDXVHS-DWZGDGSMSA-N 473.414 7.425 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4ccc(C)cc4)ccc4ccccc34)S2)cc1 408962979 WQSYWXCNYODSCG-WPWMEQJKSA-N 480.589 6.627 30 40 JKEB CCCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 408963029 LOYOXQOPUROOIH-FNUYTPMSSA-N 478.355 5.401 30 40 JKEB CCCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc1OCC 409005047 CGIMWRZXUJYGSG-DEDYPNTBSA-N 489.435 6.145 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC1=Nc1ccc(OC)cc1 409023566 YXBZKGCPDXMOBS-VASVRFFCSA-N 487.071 7.185 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OCC 409039561 RIJFCXPDSXFOGK-ZHZULCJRSA-N 472.994 5.307 30 40 JKEB N#Cc1ccc(COc2ccc(Cl)cc2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409043381 FBZUBGPWQXWNOQ-HIUVJMHLSA-N 453.745 5.505 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1c2ccccc2cc2ccccc12 409044152 BAQSGJNXBISJLU-JKAGUAMTSA-N 478.551 6.219 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=N/n2c(S)nnc2-c2ccccc2)cc1 409062115 NUPZSQQGXMRIBX-AFUMVMLFSA-N 479.403 5.766 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc([N+](=O)[O-])cc3)c2C(=O)NCc2ccco2)C1 409076434 BBRCUNAKWDPRNH-PZLUAEMBSA-N 465.575 6.081 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc2ccccc2c1 409101368 BKZDKFKMAUZUFB-RWPZCVJISA-N 476.920 6.220 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccco2)C1=O 409105897 JSOSYBFGTQZCKY-IXQMQDOZSA-N 489.597 5.701 30 40 JKEB C#CCOc1c(Br)cc(Br)cc1CNc1ccc(Cl)c(Cl)c1 409204254 DFZBTHTYCZNSHI-UHFFFAOYSA-N 463.984 6.143 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1C(C)C 409209621 GWDHAHMVGWPOGO-YRTYMPHOSA-N 481.420 6.801 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc3c(c2)OCO3)cc1C(C)C 409276143 ODFCUODBKDUNHK-UHFFFAOYSA-N 455.514 5.115 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(Br)s3)cc12 409278030 CQZPSWBFPWJHMN-UHFFFAOYSA-N 480.343 5.525 30 40 JKEB CC[C@@H](C)n1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409286282 YGLOAJJQMUWDCJ-GOSISDBHSA-N 488.513 6.890 30 40 JKEB C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O 409297927 LPKWWZFNXLKZKK-OAHLLOKOSA-N 487.899 5.197 30 40 JKEB Cc1cccc(COc2cccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2)c1 409308652 ZNZMNMPHRVOILR-UHFFFAOYSA-N 462.347 5.237 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C)c(C)c1 409315370 JBDAJPHUDLRDRG-UHFFFAOYSA-N 463.379 5.401 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(COc4ccccc4F)n3)c2C#N)C1 409385476 MEEMSYPWWBMALM-CQSZACIVSA-N 499.637 5.338 30 40 JKEB CC#C[C@H](C(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)s2)cc1 675082755 FRJYWWCNHKZQEW-MHZLTWQESA-N 485.649 5.999 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1cccc(C)c1 1531383216 ZYCSKVJRYYVNPF-UZWMFBFFSA-N 489.575 6.232 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 728602 OWDCJOHRNPHDFL-DFHRPNOPSA-N 471.597 5.933 30 40 JKEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3oc(-c4ccccc4Br)nc3c1)OCO2 819780 OGNCUFCZUSOXSN-AUEPDCJTSA-N 466.247 5.645 30 40 JKEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(Br)cc1)c1ccc(Cl)s1 2731848 YHMIVZBZFYGZBK-ZDUSSCGKSA-N 489.704 5.470 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 2771965 VZGKBQQFJPWPDV-NIYFSFCBSA-N 496.003 5.672 30 40 JKEB C=CCn1c(SCCC(=O)Nc2ccc(OC)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O 2890687 QOWJCYIASVCLAR-UHFFFAOYSA-N 495.601 5.580 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3nc(-c4ccc(Cl)cc4)oc3c2)c1 3082913 LUYXZMTVAHQIRM-AUEPDCJTSA-N 472.682 6.275 30 40 JKEB CCN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1cccc2ccccc12 3235542 GMAFKHGLOSVOFM-UHFFFAOYSA-N 466.562 6.073 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 4062029 AVSRLLBHJAPKNM-MHZLTWQESA-N 489.612 5.831 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 4106163 HWRQYWQDJVMBJO-KZKDCJJISA-N 467.978 6.658 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2C)N(c2ccccc2C)C1=O 8396178 QLKJMAMIGOIFPU-VJJXQLHZSA-N 464.590 7.274 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)c(Br)c(Br)c1O 8396421 RRSVJHYEVAHBQP-MDWZMJQESA-N 498.196 5.126 30 40 JKEB CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 8951419 LVONZUFUKPRUTF-ORWNMUSCSA-N 481.068 5.758 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 9008241 DXHXKGFQTWEATR-QFIPXVFZSA-N 490.512 5.236 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9046206 MHAYAOBRQHBZJZ-CZNAVJSXSA-N 494.632 5.028 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(SCc3c(Cl)cccc3Cl)s2)n1 9222596 HWGORVLDKRLGOT-SNVBAGLBSA-N 487.484 5.871 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 9273627 GSSMVYIYEMDBRC-AYWGPLOBSA-N 466.965 5.240 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)no1 9379645 OOXJOWUVRVHNSJ-FQEVSTJZSA-N 481.346 5.518 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2Cl)cc1OC 9546520 KQZUKMZWRVYODC-SOKVYYICSA-N 485.971 6.123 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9763363 NCVRNTYKRZMTFR-PJXFJRINSA-N 466.390 5.296 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC 12363614 MNMZCTGBKKZXQH-MYUZEXMDSA-N 458.514 5.217 30 40 JKEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl 12622071 MSWYLDHUWLAZPH-FSJBWODESA-N 495.344 5.157 30 40 JKEB CCOc1cc(/C=N/n2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(OC)cc1 12628051 LHWWJYMAUKXNHF-STBIYBPSSA-N 485.540 5.029 30 40 JKEB COc1cccc(NC(=O)[C@@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)c1 12629416 OWPIOLJQHRLFFL-HZVWYJMBSA-N 473.598 5.288 30 40 JKEB Cc1ccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc3ccccc3c2)cc1 13285668 CZFIDWBUXKQQKY-BZUZNSEFSA-N 479.630 7.327 30 40 JKEB Cc1cccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c1 13899442 IZJABCMRIBEIHY-NFFVHWSESA-N 482.525 5.246 30 40 JKEB CCOC(=O)[C@H]([C@H](Cc1c2ccccc2nc2ccccc12)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] 16682138 SYUQWLRLASFBGY-LXFBAYGMSA-N 495.535 5.538 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1c(O)nc(SCc3ccccc3F)nc1N2 17177753 GQLRWAWLNKMJHJ-LJQANCHMSA-N 451.498 5.317 30 40 JKEB COc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br 19901244 KEIODEBUAJSKHE-QFIPXVFZSA-N 487.438 5.074 30 40 JKEB C=CCn1nnnc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 22110847 VWNGURFSEBNKJD-UHFFFAOYSA-N 469.170 5.120 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C 24080685 QDHCNXWWFLUXMX-SANMLTNESA-N 478.633 5.437 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F 25181781 VUTGZOVFGAPHIG-RUZDIDTESA-N 484.587 5.835 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)ccc1OCc1cccc2ccccc12 28503386 VEHANXJEPXCDQW-LOQVVCBSSA-N 480.564 5.349 30 40 JKEB C=CCn1cc(-c2c(C(=O)Nc3cc(Cl)ccc3C)oc3ccc(F)cc23)cc(C#N)c1=O 32913480 KLYSRNRRDTUGHX-UHFFFAOYSA-N 461.880 5.672 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)ccc1O 44859199 SIGWTEVDKGSNLQ-QHCPKHFHSA-N 492.963 5.161 30 40 JKEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)S2)c1 59459443 IGGQFAHDTJHJAC-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)Nc1ccc([N+](=O)[O-])cc1 59474807 ZAEYHMRUHWVVGX-BHGWPJFGSA-N 498.973 6.045 30 40 JKEB 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=O)[C@H]5CC[C@]43C)[C@@H]2C1 59586426 QMHCWDVPABYZMC-BSFYVEDMSA-N 470.694 6.413 30 40 JKEB biogenic,in-vitro CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@](C)(CC[C@@H]5[C@@](C)(CO)[C@H](O)CC[C@@]54C)CC3=CC(=O)[C@@H]12 59779681 QLFHDTVFRVKLCZ-DYFHXHLBSA-N 472.710 5.291 30 40 JKEB biogenic CCCCCCCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC1=S 97946585 DYALPUFYMMSMCS-ZZEZOPTASA-N 484.691 5.247 30 40 JKEB CCCCCCCCOC(=O)c1c(N)n(Cc2ccccc2OC)c2nc3ccccc3nc12 97998515 ROEQDGVLDQQDDM-UHFFFAOYSA-N 460.578 5.741 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 102368976 UPECBCZIOZOMLO-LFVOPCPISA-N 454.935 5.210 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 102678048 UTLLKIJOEKLOEC-KZVIGXRYSA-N 490.581 5.272 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1 102878879 KCWGEUAGOKPGEI-LFVOPCPISA-N 466.902 5.178 30 40 JKEB CCCCCCCC/C=C/CCCCCCCC(=O)OCCN1C(=O)c2ccccc2C1=O 104038962 NBROGIBKWCOXJE-MDZDMXLPSA-N 455.639 6.863 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc2c1OCO2 118913504 IVXZBYUDBRZPHL-JUYMBPOOSA-N 450.575 5.310 30 40 JKEB CCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)O[C@H]1CCCCO1 142979368 REYXSTWBFWDURU-RSYZFUPGSA-N 456.708 7.241 30 40 JKEB in-vitro COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)n2)cc1 215683718 SLZWITAOESIBNJ-GJZGRUSLSA-N 463.525 5.244 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3F)S2)cc1 408535110 XXYVKDFYCYUCJX-XKZIYDEJSA-N 497.389 6.367 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3ccc(I)cc3)cc2)c1 408590187 GQXIMHJPFNSKOT-YDZHTSKRSA-N 488.281 5.329 30 40 JKEB COc1ccc(COc2ccc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)cc2)cc1 408738560 MBPLEDGBJXMNDK-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1Cl 408759089 XQPAVEMLXFPMQO-WQRHYEAKSA-N 479.385 5.389 30 40 JKEB COc1cc(Br)cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)c1O 408812196 CPPDWGLBVVVZAA-UUASQNMZSA-N 453.745 5.017 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409049019 XYFWCFQDNTXMKD-BMWVXGTQSA-N 498.196 5.614 30 40 JKEB O=[N+]([O-])c1cccc(COc2c(Cl)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Cl)c1 409073133 XMWYTGXIPWENOM-OXUBWTJQSA-N 485.249 6.340 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc(Br)ccc1OCc1ccccc1 409075681 ZVWSGKDELYFSTK-RPPGKUMJSA-N 494.267 6.401 30 40 JKEB Cc1ccc(Sc2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)cc1 409088029 DPNLCSPDZKTRSE-NTFVMDSBSA-N 476.623 6.953 30 40 JKEB N#Cc1ccccc1COc1ccc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 409146253 RYWWZQMYOXSCLG-HSZRJFAPSA-N 480.948 5.736 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O 409158057 XIOQZGNCQWEYBK-KEBDBYFISA-N 465.874 5.616 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1OCc1ccc(C(=O)O)cc1 409187443 QKNVRKFUFLIAHN-HMAPJEAMSA-N 474.538 5.172 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=N\c3sc4c(c3C#N)CCN(C)C4)o2)ccc1Cl 409212324 PWUVMAMGALDFFU-ZRGSRPPYSA-N 453.951 5.448 30 40 JKEB C#CCOc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409297264 SYAFSYOAQABZFW-UHFFFAOYSA-N 488.385 5.504 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1Br 409333830 DJXIAOGPGWHFPE-RJRKPRTPSA-N 496.411 5.774 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3ccnn3C(C)C)CC(=O)O4)C1=O)cn2C 1547138119 KVTKDPWESQTJRO-JVMMHGLMSA-N 483.524 5.022 30 40 JKEB N#Cc1ccc2c(c1)N(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1S2 1857794393 WWATXZXZSLCGCZ-UHFFFAOYSA-N 467.597 8.962 30 40 JKEB Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)cc2)cc1 661594 VNJMYNLTKUZQCV-UHFFFAOYSA-N 485.580 5.462 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc1OC 729569 ZFXNLNXYSGGIRB-WRHNGFHOSA-N 458.533 6.213 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 781107 XXZNPQMFIQVQRH-SLQAJWMNSA-N 486.568 5.788 30 40 JKEB O=C1/C(=C/c2c[nH]c3ccccc23)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12 1008203 IVNLVIYMHYDBJT-BHFINKSESA-N 462.578 6.496 30 40 JKEB Cn1cccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=S)Nc1ccccc1 1093357 CNNZJWFPVXIJMI-RUZDIDTESA-N 456.615 6.039 30 40 JKEB Oc1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 1898714 PKKGMLAPPVXWOM-HNSNBQBZSA-N 488.974 8.348 30 40 JKEB COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@@H]2C)C3=O)c1 2135757 WEZVXOOBHREKHT-NCQSQGRDSA-N 470.477 5.247 30 40 JKEB biogenic N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1N(Cc1ccccc1)C(=O)Cc1ccccc1 2158610 HCMIHBSFOYRYGT-UHFFFAOYSA-N 479.583 7.063 30 40 JKEB Cc1cc(OCc2ccc(/C=N/c3cnn(C)c3C(=O)NCc3ccco3)o2)cc(C)c1Cl 2797721 LPMJATOFMRJGFK-RPPGKUMJSA-N 466.925 5.136 30 40 JKEB C=CCSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 3772516 GCNPVFFCXSSQBL-NRFANRHFSA-N 462.966 5.467 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)cc1 4779827 SSZPRKIMOXRTKC-ITYLOYPMSA-N 486.641 5.385 30 40 JKEB Cc1cc(/C=N/NCc2ccccc2Cl)c(C)n1-c1ccccc1I 8811684 GEUOOIKYJXGRID-ZMOGYAJESA-N 463.750 5.476 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8837426 SYDUDMIEQYMTOP-JOCHJYFZSA-N 456.523 5.396 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 8905415 DANZQGMJKHVWJH-AYWGPLOBSA-N 496.991 5.248 30 40 JKEB CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 9355004 ULYXBWXUBNQIEQ-OUKQBFOZSA-N 489.380 5.805 30 40 JKEB CCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 9424397 GDRXNQNKFYBKME-YGAJUMRDSA-N 460.397 5.092 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2[C@H]1CC=CCC1 9483100 BXQUSUWIZLRSIV-UZTOHYMASA-N 459.590 5.196 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccc(Cl)cc3Cl)nn1[C@H]2c1ccccc1[N+](=O)[O-] 12377956 QUGSXIBSLVITKC-FQEVSTJZSA-N 484.343 5.818 30 40 JKEB COCC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1/N=C(\C)c1ccc2c(c1)OCO2 12660729 YDTMEKYNMVFIPN-VEONETGPSA-N 477.630 5.812 30 40 JKEB Clc1ccc(-c2nc3ccccn3c2/N=C/c2cccc(I)c2)c(Cl)c1 14920309 SFAXNMVYAFXFNL-WYMPLXKRSA-N 492.147 6.663 30 40 JKEB C/C(=N\c1ccc(S(=O)(=O)c2ccc(/N=C(\C)N3CCCCC3)cc2)cc1)N1CCCCC1 17968348 LFCXHSXPKZYWBT-GPAWKIAZSA-N 466.651 5.591 30 40 JKEB C(=N\Nc1nnc(N/N=C/c2cccc3ccccc23)c2ccccc12)\c1cccc2ccccc12 31670024 GQTLVDUTCISNAX-QXLZFTBOSA-N 466.548 6.828 30 40 JKEB CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C\c4ccc(Br)cc4)c3c2C1 33097083 UABRSSBCIFQUEZ-AQDQEMTMSA-N 457.441 6.441 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(OCC)c1O 33529250 NVPPCTHOXLOXCS-BRHJTBNZSA-N 468.663 6.457 30 40 JKEB Cc1ccc(C(=O)O)cc1-n1c(C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1C 33856474 MTSDTXKUUINTLW-OCSSWDANSA-N 476.536 5.360 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1[N+](=O)[O-] 97951474 MUCUFHKVBAEXFA-SANMLTNESA-N 486.653 7.361 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4cccc(OC)c4)C3=O)n2)cc1 100005842 FATSMPDNYBKIDN-OLFWJLLRSA-N 483.553 5.046 30 40 JKEB CCCCCCCCCCCCNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 100944051 FUSOFIWNIOWYPZ-UHFFFAOYSA-N 478.702 8.138 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccccc1/N=C/c1cc(Br)ccc1O 101132459 XLPKAUDSAPXLJO-ASIDMNOUSA-N 474.152 6.124 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccs2)c1 102733275 YGQAHDSXWZYFET-PGVNHDJNSA-N 476.579 5.610 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 102892009 YLEJWKNBHPAXOI-NHFXJNLRSA-N 464.543 5.686 30 40 JKEB C1=C(N2CCOCC2)/C(=C2\SC(=N\c3ccccc3)/C(=N/c3ccccc3)N2c2ccccc2)CC1 104311469 NCJVLFFKSDUQSL-FQGMYAAOSA-N 492.648 6.922 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc(Cl)c(Cl)c3)c2C)ccc1I 108783791 CUOUEGZQYPBZJS-MYKKPKGFSA-N 483.180 7.065 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)c1 408593807 RMNWAVSFEXSRJS-WYMPLXKRSA-N 459.271 5.626 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 408724418 JZTKOQWNYMQOJB-DEDYPNTBSA-N 479.901 5.359 30 40 JKEB O=C(Oc1ccccc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc([N+](=O)[O-])cc1 408737717 VXWYQRQJRLEOKU-DHRITJCHSA-N 478.917 6.037 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc(Cl)c1O 408755129 UDBZMTZOADAIIG-NVNXTCNLSA-N 467.772 5.325 30 40 JKEB O=C1/C(=C/c2ccc(I)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 408765524 LSLCTOOFSXZDHL-GTTZXGSRSA-N 486.334 5.688 30 40 JKEB Cc1cc(C)cc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)c1 408806150 AARBAWHHNRUTKV-AFUMVMLFSA-N 490.588 5.009 30 40 JKEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(OCc4ccccc4)cc3)o2)cc1 408873375 QAIOGCNTYJIOLY-STBIYBPSSA-N 467.525 5.173 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408889207 ASNIJPGYZBHNRP-HMAPJEAMSA-N 478.957 5.768 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C)cc1 408909003 BKBCOACJMBUDCF-PSIPAOLVSA-N 485.436 7.964 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)cc1 408910138 JGLOFVHQPSBBRH-QNKGDIEWSA-N 464.653 7.877 30 40 JKEB COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)S/C1=N\c1ccc(OC)cc1 408932764 ZDBFTYJMIMLNBJ-DADJGAKYSA-N 489.641 5.970 30 40 JKEB Cc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1sc2c(c1C#N)CCCC2 409041009 ZPIHOHZFWOPJTG-BMWVXGTQSA-N 466.426 5.620 30 40 JKEB COc1cc(C)c(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1C(C)C 409082406 PWOCWABHDFFXOC-YODXNIINSA-N 457.039 7.040 30 40 JKEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1 409148511 QDMZTDQZENVXPF-HAHDFKILSA-N 492.984 5.718 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)n(C)c3ccccc23)cc1C(C)C 409280950 CGSIEJLKARMCEH-UHFFFAOYSA-N 492.623 6.576 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(O[C@H](C)CC)c2)cc1C(C)C 409287016 XXZZMHPKCTZHAX-JOCHJYFZSA-N 497.639 6.954 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c(OC)c1 409294084 LAXKVBQNPROOJS-UHFFFAOYSA-N 492.801 5.443 30 40 JKEB CC(C)(C)c1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc(C(C)(C)C)c1O 409336654 OVFAUERHHVKDKO-ODLFYWEKSA-N 487.021 6.230 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1F 409357653 BLQSUODBQMDVPL-UHFFFAOYSA-N 463.003 5.421 30 40 JKEB C=C1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C 1529054833 SFEUTIOWNUGQMZ-HWSCSLQRSA-N 468.766 8.596 30 40 JKEB C=C[C@H](CCCCCCC)[C@@H]1C(O)=C(C(=O)[C@@H]2[C@H](C)C=C[C@]3(O)CCC[C@@H](C)[C@H]23)C(=O)N1O 1772591536 DJJMSZCINCMJLQ-ZHBKTYEISA-N 459.627 5.120 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC 1414708 CWLGASDIMNNJLK-HHHXNRCGSA-N 496.563 5.315 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c(OC)c1 2107418 XVABDQQPOVDYNN-KSEXSDGBSA-N 467.315 5.662 30 40 JKEB biogenic CCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O 2263212 BHNCBZLKKXVMDK-MQBMHJJESA-N 460.397 5.092 30 40 JKEB C=CCNC(=O)c1c(NC(=O)c2ccccc2C)n(-c2ccccc2OC)c2nc3ccccc3nc12 2327380 PGVOCUFRMJJBNW-UHFFFAOYSA-N 491.551 5.059 30 40 JKEB CCCCCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 2406919 BXCVWMNWYLGQLT-UHFFFAOYSA-N 456.999 5.623 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(OC)c1 2429124 QMBDNQCSUXUVQY-UHFFFAOYSA-N 455.562 5.571 30 40 JKEB O=C1C=CC(=C(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)C=C1 4802916 AXPRZNDIUUDRBO-UHFFFAOYSA-N 456.108 6.201 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1Cl 6474160 FLCQXXJGPANIOT-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB CN(C)c1ccc(/N=C(Nc2ccccc2)\C(=N/c2ccccc2)Nc2ccc(N(C)C)cc2)cc1 8399376 PAVCPLJTVIFHKJ-UHFFFAOYSA-N 476.628 6.803 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2Cc2nc3ccccc3[nH]2)cc1 8695083 SNVVYMOBFRACSA-GDLZYMKVSA-N 478.596 6.388 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)sc1C 8837548 SJKXIAZBOHGQKR-GOSISDBHSA-N 459.354 5.850 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 8952388 RMIVRCBSQPCSCQ-LYSPAVPOSA-N 484.721 6.501 30 40 JKEB biogenic COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1 9264258 QOJRDPWSGANIPM-CHJDUVSTSA-N 490.559 6.503 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9272151 DPDGPRUMGYUIDI-AREMUKBSSA-N 470.569 5.512 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 9273297 JSEBQZDCARMSMM-HSZRJFAPSA-N 454.551 6.004 30 40 JKEB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N(CCC#N)c1ccccc1 9402902 KXLLHXAFITUTRQ-UHFFFAOYSA-N 495.624 5.615 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1[C@@H]1COc2ccccc2O1 9951739 LFCBPPPYCUAZBW-HXOBKFHXSA-N 472.570 5.249 30 40 JKEB COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N/Nc3nc(Cl)c(Cl)cc3Cl)cc2)cc1 12539485 IHAPAYIWWMUZDX-BRJLIKDPSA-N 499.807 5.687 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@]1(O)O[C@H]2c1ccccc1 12657143 XZZPIAIYKCQMDS-CINQTXDASA-N 468.637 7.186 30 40 JKEB biogenic CC(C)(C)c1ccc(C(=O)/C=C2\SCC(=O)N2CC(=O)Nc2ccccc2C(C)(C)C)cc1 13063246 RINWUGQZHJCHOJ-MYYYXRDXSA-N 464.631 5.520 30 40 JKEB CSc1nc(N/N=C/c2ccc(F)cc2)c2c3c(sc2n1)CN(Cc1ccccc1)CC3 13739403 GYOCXPDAQWONHO-LGJNPRDNSA-N 463.607 5.557 30 40 JKEB C=C(C)Cn1c(SCC(=O)OCCCCCC)nc2sc3c(c2c1=O)CC(C)(C)OC3 13756260 JQJKEKLVIFDVBX-UHFFFAOYSA-N 464.653 5.101 30 40 JKEB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 14271525 QBWJJNLGKHEDIC-AWEZNQCLSA-N 456.593 5.114 30 40 JKEB COc1ccc(/C=C\C(=O)O/N=C\c2ccccc2OCc2ccc(Br)cc2)cc1OC 15930760 FRYQOGFDGJGWKV-DOUHDEBDSA-N 496.357 5.636 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1Cl 16733475 AEEJSTLLUHSLRQ-OAQYLSRUSA-N 455.869 5.249 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CC=C)cc1 16741368 PGNBISKSBTYAAO-JOCHJYFZSA-N 453.922 5.068 30 40 JKEB CCCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1OC 32114911 FKXWVGRUPXGWKQ-LQKURTRISA-N 495.963 6.433 30 40 JKEB Cc1ccc(Nc2nnc(SCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)s2)cc1C 32910149 VQTSABWCGKLRID-BKUYFWCQSA-N 450.633 5.871 30 40 JKEB Cc1cccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc2)c1 59193484 QNAIFENJNFLMIR-UHFFFAOYSA-N 469.625 6.547 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(N(C)C)cc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 59474892 JYRUFTYVOMSUFI-JVWAILMASA-N 471.586 6.514 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1cccc2ccccc12 100229612 XOEFHDXZUDPHKM-VNLIAGPFSA-N 492.575 5.205 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)cc1 100443929 HOJYSIJWBBOPHF-LQNQUEJISA-N 484.577 6.266 30 40 JKEB CCCCCCCN1C(=O)/C(=C2/SC(=S)N(C[C@H](CC)CCCC)C2=O)c2ccccc21 102414129 IUVNMAQKDHCNLI-VCGVYRDQSA-N 472.720 6.791 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N 214569730 SOULARXRKTWCOE-CVKSISIWSA-N 484.577 6.081 30 40 JKEB CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 252515926 OOLLAFOLCSJHRE-RSJRRIQVSA-N 475.629 5.543 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1 408527361 AGDROOGOSHWLJX-NHDPSOOVSA-N 489.811 7.117 30 40 JKEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1OCC 408631469 DZPUWUHKBBFQNS-NDENLUEZSA-N 488.949 5.580 30 40 JKEB COc1ccc(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)c(OC)c1 408723234 RPHOCDXNTOZWLR-JFLMPSFJSA-N 473.554 6.770 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12 408811059 LSCLNVUDNNENRR-UCQKPKSFSA-N 488.410 6.344 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1ccccc1 408908373 RQNNOHUZKMITLQ-FUQOYWQNSA-N 458.583 6.287 30 40 JKEB N#CCOc1c(Cl)cc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408912049 KOJPOTJNVXHMLK-MUXKCCDJSA-N 484.408 6.839 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Br)c1OC 408919762 CBHFJPOAHIRZKH-UHFFFAOYSA-N 474.395 5.290 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1OC 408926469 NODYXAUKFITYGR-GBPBPLIESA-N 481.017 6.297 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1O 408939989 TUGUMAYCNQWACA-GSBUYOBVSA-N 455.514 6.276 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc(OCc4ccc(F)cc4)cc3)cc1)N2 408940494 OBEFDFDCGASPIO-LTJVEFDCSA-N 488.606 8.290 30 40 JKEB COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1Br 408943112 RPASBLXTLIABHJ-GYSZUQFISA-N 473.414 7.343 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1F 408984960 UTCCNCPMTJXPAP-ULJHMMPZSA-N 484.527 5.362 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408990920 OZBATJMGFJVTPM-MYYYXRDXSA-N 458.583 6.091 30 40 JKEB CCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 409083664 LHFMJBHJGXZBKM-AQBZCYANSA-N 479.001 6.946 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Cl)ccc3OCc3cccc(Cl)c3)c2C#N)C1 409084468 MCVMAAFERHALMO-DMKVLWIMSA-N 497.491 8.407 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 409100572 UXPSBKMPAREWDL-BRJLIKDPSA-N 460.368 5.547 30 40 JKEB COc1ccc(/N=C/c2cc(I)c(OCc3ccccc3)c(OC)c2)cc1 409199937 FVNFEVBZAGXXFW-ZVHZXABRSA-N 473.310 5.638 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1 409210321 JKDCLXMTDSYEBO-BRJLIKDPSA-N 458.739 6.439 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1cccc(C(F)(F)F)c1 409211107 KUUQVFJRNHVHFK-HYRRXTCYSA-N 483.603 7.948 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3c(C)cc(C)cc3C)c2C)S/C1=N/c1ccc(OC)cc1 409221578 SFGTXKLKEPCUDO-IDEODVPUSA-N 473.642 6.652 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)S2)c1C 409236407 FWSDJMVZSHWPOT-MFKUBSTISA-N 455.558 6.337 30 40 JKEB COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(OC)c1 409304719 MBLORMWVTKTCDE-UHFFFAOYSA-N 471.557 5.403 30 40 JKEB CC[C@](C#N)(c1ccccc1)c1ccc(N=[N+](O)c2ccc([C@](C#N)(CC)c3ccccc3)cc2)cc1 575318902 KCEISSDROWQXEU-ACHIHNKUSA-N 485.611 7.943 30 40 JKEB O=C1CCCC2=C1C(c1ccc(OCc3cccc(F)c3)c(Cl)c1)C1=C(CCCC1=O)O2 954529 PNXCREVIHNSGLM-UHFFFAOYSA-N 452.909 6.186 30 40 JKEB COc1ccc(-c2c(C#N)c(SCc3cccc(OC)c3)nc3c2C[C@@H](C(C)(C)C)CC3)cc1 1814241 IUVTYUQRPVZDGP-NRFANRHFSA-N 472.654 7.081 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)s1 2758819 ASSLBUKUFWCBLD-NIYFSFCBSA-N 497.682 5.723 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nc2ccccc2c1=O 3449864 UETYILIFJBCPDH-XMMPIXPASA-N 469.566 5.257 30 40 JKEB O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2 4078087 BZQIHFFZGNWTKN-PUAOIOHZSA-N 469.799 7.626 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1O 4181473 HHGVAASRQIFJHA-DHRITJCHSA-N 473.754 6.210 30 40 JKEB Cc1ccc(/C(=N/C(=S)Nc2cccc3ccccc23)NCS(=O)(=O)c2ccccc2)cc1 4651848 RDANHYJYZCUOPR-UHFFFAOYSA-N 473.623 5.313 30 40 JKEB C=CC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1 5808160 FBZOBWNZGBPYHT-BGPOSVGRSA-N 467.179 6.365 30 40 JKEB C/C(=N/[N+](C)(C)C)[C@H](c1ccccc1)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 5809947 FYJGGEBTIOIPKI-OMUOYPEHSA-N 457.641 7.415 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCCCC(=O)c1ccc(F)cc1 8425648 HRCTVDMWRUUKGX-UHFFFAOYSA-N 464.612 7.305 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC 8444046 DMRIFLNQRCKWNA-NDEPHWFRSA-N 460.618 6.809 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\S/C(=N/c3cccc(SC)c3)N(C)C2=O)c2ccccc21 8450541 RXOGHWPOQOVVIB-AMQQTSRNSA-N 479.627 5.469 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OCc3ccc(Cl)cc3Cl)ccc21 9047253 YAZROTJFJKEBKG-HOEBFWFUSA-N 489.738 6.709 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1 9264256 QOJRDPWSGANIPM-RCRUUEGKSA-N 490.559 6.503 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)Nc1ccccc1)c1ccccc1N2 9264388 GEJMEGJJPOMPMR-DNOBIOAJSA-N 465.509 6.479 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 9715148 OLAPETSMFAMQKE-UHFFFAOYSA-N 464.334 5.077 30 40 JKEB CC/C(=N\N=C(/CC)c1ccc(Br)cc1N)c1ccc(Br)cc1N 9730661 NGOAUVPVNVVEPT-GJHDBBOXSA-N 452.194 5.389 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9993900 OZZAFKLACLCWSZ-HHHXNRCGSA-N 498.579 5.522 30 40 JKEB C=CCOc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 12193333 GOYUANPYNTWXHO-WXVAWEFUSA-N 476.960 6.164 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567212 MYTVNXGTSKSJQK-GKVSMKOHSA-N 457.505 5.122 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)cc1 13715025 RTOUJLKOAOBQCU-FTTVTTNZSA-N 468.918 5.541 30 40 JKEB COc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C 14358691 MWGHHFWRJSMOHR-LJQANCHMSA-N 490.581 5.016 30 40 JKEB CN(C)c1ccc(C(=NNc2nc(-c3ccc4ccccc4c3)cs2)c2ccc(N(C)C)cc2)cc1 14920172 GMCGOBLHXYPNRP-UHFFFAOYSA-N 491.664 6.960 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1Cl 16733229 BGPCNJFUMWHBGS-HSZRJFAPSA-N 462.933 5.221 30 40 JKEB CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O 17653603 AHLBNYSZXLDEJQ-CWTOASCOSA-N 495.745 6.882 30 40 JKEB biogenic Cc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)c1 18057834 BZLZAUWPOGGDTK-NMLDKSGZSA-N 455.889 5.257 30 40 JKEB COc1ccccc1[C@H](C#N)N1CCCN([C@@H](C#N)c2ccccc2OC)C1c1ccccc1 19326011 MHLPIKATMUFPOY-DQEYMECFSA-N 452.558 5.240 30 40 JKEB Clc1ccc(CO/N=C(\CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1 20218516 GQJRRBZBZMHRGP-AZPGRJICSA-N 454.401 5.737 30 40 JKEB COc1c(Br)cc(Br)cc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 22741460 VPDGXBHLAOZPQL-SECBINFHSA-N 484.213 5.530 30 40 JKEB Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=N\Nc2ccc(Br)cc2)cc1 26965355 PMCNYAMYJZPFBQ-ROMGYVFFSA-N 479.403 5.721 30 40 JKEB CCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 44858700 MTIZDDHOZCJQLU-DEOSSOPVSA-N 474.536 5.331 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 59250265 ZNKQAANQMNXZOE-OYKKKHCWSA-N 488.565 5.481 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)cc(OCC)c2O)S/C1=N/c1ccc(OC)cc1 97466919 YXVLWLVMPSKNBO-QLIPUSLZSA-N 491.407 5.576 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4ccc(/N=N/c5ccccc5)cc4)C3=O)n2)cc1 100005454 LUJLUQSEKSJZSL-CPGAWNBRSA-N 495.568 6.425 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4ccc(C(C)=O)cc4)C3=O)n2)cc1 100006061 FVIVEWZZBYVMLX-JVCXMKTPSA-N 495.564 5.240 30 40 JKEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N\c3ccc(OC)cc3)S2)c1 100129176 XFBJCWVFWJJRLE-GOTSBPSXSA-N 495.626 5.316 30 40 JKEB C=CCO[C@@H]1Oc2ccc(Cl)cc2C(=O)/C1=C/Nc1ccc2nc(SCC(=O)O)sc2c1 100448964 GXRHGBJPPDCIGN-PLTPHKKDSA-N 488.974 5.226 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1C 102930852 VQSICZYHAFPQRX-HOGKFDNTSA-N 483.351 5.327 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(O)c3)c2-c2ccccc2)cc1 408740192 JFMCXLOKLOSASX-STKMKYKTSA-N 486.571 7.444 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OC)c(Br)c3)S2)cc1 408767337 ZGOIOPCALCARHS-YBEGLDIGSA-N 451.773 5.565 30 40 JKEB CCOc1ccc2ccc(OCC)c([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)c3ccccc34)c2c1 408795806 WGYDAONUCYEHCL-RUZDIDTESA-N 469.537 5.379 30 40 JKEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1C 408859972 WJTLFLVLXXGTKX-CVKSISIWSA-N 488.547 5.153 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C(=O)N1CC 408928641 CTPBQONCHZXULI-NHZVUIOOSA-N 455.967 5.111 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)N1CC 408929552 KVLWHIWPKCPULQ-ATAQLJSPSA-N 475.408 5.349 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O[C@@H](C)CC)c(OCC)c3)S2)cc1 408955049 VOGZDFNNXNDQIU-HBBMIWKISA-N 475.010 6.206 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)cc1 408960912 JIGAUQASNRNSTC-NDENLUEZSA-N 469.360 5.918 30 40 JKEB Cc1ccc(C(=O)O)cc1N=C1S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C(=O)N1C 408961809 NZQALQVZVZNFKX-UHNDKFMOSA-N 476.510 5.194 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccccc4CC)c3C)C(=O)N2CC)cc1 408968577 XNDBMOSNOJJOGG-GGNNGZDKSA-N 473.642 6.679 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3cc4c(cc3C)OCO4)sc3c2CCCCCC3)c1 408972266 QLCJCDKBEYBJLT-WKULSOCRSA-N 474.626 7.064 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O 409060404 ZOVITRNXGWGDQE-STZFKDTASA-N 493.968 5.770 30 40 JKEB CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409087318 YHPIQKRSWFJPCX-JFLMPSFJSA-N 480.590 5.655 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc(C(=O)O)c1 409095541 BKMVKVKQKPOJIM-ORBVJSQLSA-N 479.842 5.486 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N/c2ccccc2)cc1Cl 409199092 BIXKPGZMMFZUHE-DHRITJCHSA-N 457.755 6.179 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3ccc(C)c(C)c3)cc2Br)cc1 409209215 HTWMGJWFHKVEHJ-ZVHZXABRSA-N 458.377 5.893 30 40 JKEB Cc1ccccc1-n1cccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409278897 GGPOTJYECJMMQC-UHFFFAOYSA-N 463.379 5.438 30 40 JKEB CC(C)n1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409287593 WZANTVFVMOUSMB-UHFFFAOYSA-N 480.955 6.881 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1O 409292092 ZNCJUZPKTLMWMY-UHFFFAOYSA-N 490.313 5.169 30 40 JKEB CCc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)cc1 409303246 HPACVXVCOVFTTK-UHFFFAOYSA-N 486.575 6.662 30 40 JKEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1ccc(Cl)c(Cl)c1 409330999 NWMPWYALSARSCR-AFPJDJCSSA-N 455.388 5.165 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1OCC 409346764 OMNRWSWPEUSSCR-UYRXBGFRSA-N 490.444 6.127 30 40 JKEB O=C(CO/N=C\c1ccc(OCc2ccccc2F)c(Br)c1)Nc1ccccc1 409378302 NOLASBDRMKPJSP-MXAYSNPKSA-N 457.299 5.156 30 40 JKEB c1ccc(CN2CCC(/N=C3/NCCCCCCOc4ccccc4Oc4ncccc43)CC2)cc1 643570864 UOJBSDQYGOAWOU-UHFFFAOYSA-N 484.644 5.828 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(OC)c(Cl)c2)c1O 880652 CGQQQCSZXFRVPD-DNTJNYDQSA-N 463.553 5.729 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])c1c(O)nc(SCc3ccccc3Cl)nc1N2 959841 NSAAXMNCVMPVMT-LJQANCHMSA-N 494.960 5.601 30 40 JKEB Brc1ccc(OCc2ccccc2)c(/C=N/c2ccc(N3CCOCC3)cc2)c1 1085330 VVUDJGRAZBZAJG-YZSQISJMSA-N 451.364 5.615 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 2058478 SFQMQPVFPWQVBS-RNWIMVQKSA-N 484.640 5.990 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1C 2084854 RPDYEIVEGILFGE-JQDNITGJSA-N 464.993 7.521 30 40 JKEB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 2252922 IXISJFCPUYZMRA-AMVVHIIESA-N 489.366 5.286 30 40 JKEB C=C(C)Cn1c(SCc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3 2280319 NOWJOKCXUWVTBC-UHFFFAOYSA-N 451.444 6.512 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(C)c2)SC1=S 2289483 AVVQOUXCIOCSCR-JCMHNJIXSA-N 461.612 5.634 30 40 JKEB CCCc1sc(/N=C/c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)c(C(=O)OCC)c1C 2299239 OCTARQAIFWFJSO-WKULSOCRSA-N 481.658 7.564 30 40 JKEB COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 2348388 USXPEFIPTBHOJD-BCCVMWATSA-N 468.940 5.274 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 2725927 GYJSSAZQWPWBLP-UHFFFAOYSA-N 499.354 5.434 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C#N)C1 2742000 QGRRVZOGVFKQPW-LJQANCHMSA-N 465.622 7.238 30 40 JKEB Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2ccc(C)c(C)c2)cc1C 3165286 QCACAKIQVPDVAD-UHFFFAOYSA-N 496.398 6.039 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc(Br)c1OC(C)C 8444321 OUWCSQNYYKMHKX-WOJGMQOQSA-N 461.381 5.445 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)sc2c1CCC2 8710930 UEUMSZPSGHYLAC-UHFFFAOYSA-N 493.017 5.135 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccc(C(F)(F)F)c2)nc1Oc1ccc(Cl)cc1 8762213 DKTVMEBMSXZSEM-UHFFFAOYSA-N 485.292 8.405 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 8837151 JNSPBYUXOALHNZ-QHCPKHFHSA-N 486.549 5.487 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccc(Br)cc2)cc1 9272593 GIHZSGQKHCEXAN-NRFANRHFSA-N 492.325 5.239 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1 9359400 DTTBTDCFUDTLRZ-AREMUKBSSA-N 480.520 5.341 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9361153 PLALODIVXOOUTN-XMMPIXPASA-N 454.482 5.318 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C2=O)c2ccccc21 9423507 PYBMQKMCWYCJKD-BRJLIKDPSA-N 461.920 6.957 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Br)cc2)cc1 9519981 YNXSWOAGWVNLJZ-NIYFSFCBSA-N 459.387 6.737 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCCC)c(OC)c2)N(c2ccc(OCC)cc2)C1=S 13914213 FTKPFPBXZVDKOY-RCCKNPSSSA-N 487.021 5.697 30 40 JKEB O=C(c1ccccc1)N1C(=S)N(c2ccccn2)C(=N\c2ccccc2)/C1=N\c1ccccc1 18167182 WYXBGZIUFLMIHM-ZTKLTGDLSA-N 461.550 5.789 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 27062527 JOVMGUMBZVQQSR-FYJGNVAPSA-N 465.918 5.719 30 40 JKEB CCc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147265 YYYOMBPYEHTFAU-OZXNKBQZSA-N 497.591 5.487 30 40 JKEB CCOc1cc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 35973791 KXVVEVYGAVLCCG-QHOOGPDPSA-N 475.585 5.494 30 40 JKEB C=CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95708062 DNFFZVPOFBBNHH-UHFFFAOYSA-N 454.129 5.090 30 40 JKEB O=C(NC(Nc1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1Cl 97949628 RQWQCHPIDKYMEF-UHFFFAOYSA-N 499.160 6.675 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 100457678 LMOVUDJVINCDHP-WCMJOSRZSA-N 494.616 8.490 30 40 JKEB FC(F)(F)C(F)(OC(F)(F)[C@@](F)(I)C(F)(F)F)C(F)(F)F 100473643 CMXKXUHPHNWSIF-SFOWXEAESA-N 461.943 5.049 30 40 JKEB O=[N+]([O-])c1ccc(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c([N+](=O)[O-])c1 102420264 XVOKTOSPAMVUQM-UHFFFAOYSA-N 482.177 5.487 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 102875118 GUMDYGNFEXRUFS-MOBKVPTQSA-N 464.880 5.064 30 40 JKEB COc1ccc(/C(O)=C2\Oc3ccccc3\C2=N/C(=O)COc2ccc(Cl)cc2Cl)cc1 102926885 QDIDJDMAOIIQGX-GSDQVZFHSA-N 470.308 5.716 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1cc2cccc(OC)c2o1 107650453 NWSRNPBARHADDZ-UHFFFAOYSA-N 462.575 5.488 30 40 JKEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OCC 408565992 DMGZSZIXULLLIU-QHCPKHFHSA-N 468.579 5.266 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408863920 RSSMUUROBWODQV-DVDBHOBESA-N 456.611 7.031 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4c(Cl)cccc4Cl)cc3)S2)cc1 408886784 JBYBBCDWWOIWBB-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(Cl)c4)cc3)S2)cc1 408893250 DFXOHPMZCJUAHU-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB CCOc1c(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cccc1OC 408911677 NQNXGRXSMBDKGZ-RRYAWFKPSA-N 458.583 6.459 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)ccc1OCc1ccccc1 408915756 ZTMAWCPGDOGUBH-KWUUABPOSA-N 486.637 6.843 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1C#N 408984860 TWFCLJKOXQHLQF-ONUIUJJFSA-N 491.547 5.095 30 40 JKEB C/C(=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(OCc2ccccc2Cl)cc1 409053307 OEVSGLAVBODXAU-JVWAILMASA-N 478.961 6.787 30 40 JKEB COCc1cc(C)nc(N/N=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)c1C#N 409067295 XJIIGZFMJLWQRJ-VPUKRXIYSA-N 476.899 5.382 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OCc1cccc(Cl)c1 409078763 JIVITHCLIGDZEK-HAHDFKILSA-N 459.929 6.001 30 40 JKEB CCOc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2 409085736 CYPYQFNTTHXGCO-QKLWLHCCSA-N 499.076 7.225 30 40 JKEB Cc1cc(O)nc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)n1 409098634 QVSICVZKKJIVPV-KWRYHKOTSA-N 452.605 6.070 30 40 JKEB Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(-c4ccccc4C#N)o3)SC2=S)c(Cl)c1 409146747 UAGWNWCWKOSEHM-RGVLZGJSSA-N 479.970 5.326 30 40 JKEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3c4ccccc4cc4ccccc34)c(C#N)c2=O)cc1Cl 409196761 XJQRTOJUVHMEJE-SEYXRHQNSA-N 491.934 6.241 30 40 JKEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc(OCC)c1OCc1ccccc1 409197088 VQRPMXJBYWXYJF-UQQQWYQISA-N 468.553 5.486 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)S1 409208918 AUCKAPYTDLKGMI-BKUYFWCQSA-N 464.978 5.342 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC 409305199 MHACKVDQDNBICZ-UHFFFAOYSA-N 485.927 5.919 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409360693 MSEAIVKUIMCCKF-UHFFFAOYSA-N 474.655 6.090 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409361752 PTEUNIXLMJSPRD-UHFFFAOYSA-N 473.067 5.899 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)c1 665734 HFSZPFUUXOKJSR-UHFFFAOYSA-N 491.971 5.794 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 703167 RWWILOJBMLJPCW-DWXRJYCRSA-N 482.580 5.481 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 726675 MNNSCQITPCOAHO-SANMLTNESA-N 475.585 5.441 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)cc2)cc(OC)c1OC 1077684 RSBXAOBDKJYDJT-HMILPKGGSA-N 470.569 6.000 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1 1439753 KMOCPHLVDWMVCR-CCLHPLFOSA-N 487.596 6.035 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)s1 1477212 IMCWNFMXBJNHDF-HXUWFJFHSA-N 475.551 5.483 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)cc1 2151207 HCYWTNQHZLIGKG-SANMLTNESA-N 462.593 6.295 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c(OC)c1OC 2422798 MSBBVJCBZAEJOI-UUYOSTAYSA-N 497.341 5.670 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2C#N)cc1C 6280427 NURPZFGQMYKPEJ-FQEVSTJZSA-N 498.051 7.677 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C(/C=C/c2ccc(Br)o2)c2ccccc2)c([N+](=O)[O-])c1 8445565 QMJAANVTFIMNOW-ABEADLCWSA-N 457.240 5.388 30 40 JKEB C/C(=N\OCc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Oc1ccc(C(C)(C)C)cc1 8873570 YTZBZPICCCUULD-WCMJOSRZSA-N 476.926 7.784 30 40 JKEB COc1c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc2ccccc2c1Br 8901346 VBFMBADAOFLNKH-OAHLLOKOSA-N 497.458 6.947 30 40 JKEB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccccc3)c3cc(Br)ccc32)c1 8927722 CEFOBQZLHZBHNH-GYBKLEMWSA-N 490.397 5.473 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@@H]3c2cccnc2)cc1 8964787 UMIGXZBJCSTTLB-YKGWIAGDSA-N 481.596 6.037 30 40 JKEB biogenic CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2Sc2ccccc2C#N)c1 9126540 VKLONBGVCKHZRQ-UHFFFAOYSA-N 495.626 5.001 30 40 JKEB Cc1ccc(C(=O)/C(=C\c2ccc(I)cc2)c2nc3ccccc3o2)cc1 9216301 DPUPIWFEUNJDRI-XMHGGMMESA-N 465.290 6.164 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3cccc(Cl)c3)c2)c1O 9553851 RZPLOFUIAXDOIF-DHRITJCHSA-N 473.754 6.210 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5cccs5)CC[C@@]43C)[C@@H]1CC[C@H]2O 12660266 ILBQPUONEWYHNJ-ZXFFXFQRSA-N 456.652 5.061 30 40 JKEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1 13660917 QNEBLEQEBQACIC-YRUIYKTESA-N 481.980 5.682 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1)c1cc2ccccc2o1 13692970 KEONBQZTWZIZJX-QFIPXVFZSA-N 489.325 5.369 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 14133452 FSCWCNQWXASGMA-UHFFFAOYSA-N 450.608 5.316 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 14134220 JGALRXLEUNYBJF-UHFFFAOYSA-N 485.053 6.168 30 40 JKEB C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1 15082746 CJZVMVFIKHGOBF-INIZCTEOSA-N 453.491 5.300 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccs2)cc1 15920453 LBLNIFZZSSDJKL-XMMPIXPASA-N 488.565 5.068 30 40 JKEB COc1ccc2nc(/C=C/c3ccccc3)cc(N/N=C/c3cc(Br)ccc3OC)c2c1 16227749 WWZSAZKUYPHZMW-KNHIBLDWSA-N 488.385 6.631 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)n2)cc1 16663025 HVZFVYRPROJWNT-UVHMKAGCSA-N 468.409 7.450 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16729574 IPEITWCYDYHIBV-OAQYLSRUSA-N 476.554 5.008 30 40 JKEB CN(C)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1cccc(Oc2ccccc2)c1 16741548 SLAVKBPYEFWAEH-NUKGXUILSA-N 468.553 5.018 30 40 JKEB Cc1ccc(/N=C2\C=C(Oc3ccc(C(C)(C)C)cc3)c3noc4c3c2c(O)c2ccccc24)c(C)c1 16945772 DLOWDYHWNLHTOE-INKHBPHZSA-N 488.587 8.155 30 40 JKEB CCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)cc1 17028295 MYNXSGUKFHALKI-DFXYEROKSA-N 482.580 6.014 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1 18127070 BMKKRERLNWFVBS-GDLZYMKVSA-N 478.592 6.181 30 40 JKEB COc1ccccc1CN/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12 20762169 OCEFJPZFGQWXNP-JFLMPSFJSA-N 495.364 5.427 30 40 JKEB C=CCc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 27792599 PZCYYLMXDRIDOU-JOCHJYFZSA-N 467.569 5.373 30 40 JKEB CCOc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc1 32984419 FEGGDVXUQGOPCV-UHFFFAOYSA-N 451.519 5.491 30 40 JKEB CCOc1cc(/C(O)=N/S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1OCc1ccncc1 40153179 XMPGMOVVIFMNDB-UHFFFAOYSA-N 481.357 5.060 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cn(Cc4cccc(C)c4)c4ccccc34)C(=O)N=C2S1 97958462 OIVIBFFLKIAOLH-DAVZBEIMSA-N 497.668 6.978 30 40 JKEB CCOC(=O)Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2cccc3cccnc23)cc1 100218476 CMTYGPSQCZYJHP-OGLMXYFKSA-N 471.538 6.150 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Br)cc2)sc1C 101069993 PDIDYEXYURGWFM-IBOXJLQUSA-N 475.389 5.210 30 40 JKEB CCc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C(=O)N2C)cc1 101510664 HQEFJBCGMVDBJI-FUQOYWQNSA-N 458.583 6.070 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C1=O)S2 102143619 VFBJXYAVBXBRNE-CNPBBGJZSA-N 491.613 6.051 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 102559765 IEYGYPNVEVLAOL-NXLSWJSLSA-N 460.530 5.522 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)o2)c1 102715669 CQPLXSAAUZYDED-HFEWCJDKSA-N 474.538 5.449 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102924892 NRIIQRVWEVNAGM-JBCNATCCSA-N 494.931 5.724 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260565741 JTHCOAVSFVINFJ-FWWVFIFZSA-N 454.039 6.686 30 40 JKEB Cc1ccccc1-n1c(C)cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1C 408590566 PQZDPRPEAQWLJN-FMFFXOCNSA-N 455.561 7.952 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3n2C)cc(Br)c1OCc1ccc(Cl)cc1 408659230 OXGYWJDIGQZVTG-LGJNPRDNSA-N 499.796 6.023 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408861375 RDWPOKNPVMKQQD-XZXOCULKSA-N 455.555 5.192 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1cccc2ccccc12 408904520 KUWCBKXHPDXCAP-VUTHCHCSSA-N 488.587 6.962 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)S/C(=N\c2ccccc2)N1CCc1ccccc1 408907901 QBYYDXQJBXWFBR-SVBZZGHISA-N 490.628 7.112 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3cccc(OC)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408932534 DAPBSLHZTHYWEI-WTTGCPTKSA-N 474.538 5.206 30 40 JKEB CCCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccccc1 408961109 RCGOLLPCGIEABW-FZFZTRJPSA-N 486.593 6.368 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1 409085932 TZVRCCMHVHSNQF-QPEGHUKDSA-N 479.385 5.717 30 40 JKEB CN1C(=O)/C(=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409122090 XEHOFQTXRPCXOC-PPUGZXKBSA-N 471.626 6.249 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1cccc2ccccc12 409213366 TUJGDRQWGGZJKC-MUFRIFMGSA-N 474.398 7.557 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 409213477 VYNGFOPMETYMNW-LICLKQGHSA-N 497.741 5.750 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409221252 NNEAXCNKNCARDT-KGENOOAVSA-N 468.531 5.357 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1 409246032 CXQABDLJAIIPOK-OEAKJJBVSA-N 492.000 5.866 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccn1-c1ccc2ccccc2c1 409300812 AHLTZKUFXHYLAG-UHFFFAOYSA-N 480.527 6.636 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2)c1C 409311369 FQNPPPYHRBMVNW-UHFFFAOYSA-N 477.406 5.791 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)CC)c2ccccc12 409311616 BLFZJTSRBASGIK-KRWDZBQOSA-N 479.422 6.310 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)cs1 409314973 UDYOPEBOMZYWLU-UHFFFAOYSA-N 495.240 5.913 30 40 JKEB N=C1S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)[C@@H]1c1nccs1 409337644 WZXWOXNWEFUMKP-JKHCLMFGSA-N 476.333 5.492 30 40 JKEB CC(C)(C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409402861 GJCTXQQNNXLLAH-UHFFFAOYSA-N 476.920 5.685 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(F)c(N2CCCC2)cc1C 1531297903 ZYJINIDZKOVHRI-JFLMPSFJSA-N 485.401 5.432 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 1531340507 FIJPCHXDTVFJHU-AZRQGOPLSA-N 495.333 5.723 30 40 JKEB O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)Nc1cccc(F)c1 1531383482 JUPBQGTUUWCKJS-FDAWAROLSA-N 492.510 5.102 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 717660 GGPVWUFBIMLXHP-IQGLISFBSA-N 463.599 5.604 30 40 JKEB Cc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c(=O)n(CCc3ccccc3)c(C)nc21 2427314 KGHMRZGBKRLEPM-UXHLAJHPSA-N 472.552 5.036 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(C)cc1C 3013443 MLQMYLNNZQRAJS-DIQLGICBSA-N 453.633 6.086 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Oc2cccc(Cl)c2)N2c3ccccc3C=C[C@H]21 3087971 AHTVCUCCYWJVPQ-GVAUOCQISA-N 451.913 5.347 30 40 JKEB N#Cc1c(NC(=O)c2oc3ccccc3c2CSCc2ccccc2)sc2c1CCCC2 3325474 VTHQKQZQGIWSBL-UHFFFAOYSA-N 458.608 6.930 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1-c1ccc(Cl)cc1)CCCC2 6189480 CVWIXMNFMGRJLR-UHFFFAOYSA-N 477.973 5.612 30 40 JKEB CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1 8432806 VCXAZUKCSHWIMJ-GDJIYFAZSA-N 457.017 7.617 30 40 JKEB CCOC(=O)c1c(N/C(=N/c2ccc(Oc3ccccc3)cc2)c2ccccc2)sc2c1CCCC2 8445931 ABBVPKPNQBYVGI-UHFFFAOYSA-N 496.632 7.786 30 40 JKEB C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)\c1cccc(Oc2ccccc2)c1 8695512 RHPQWQWIOXABSE-VFCFBJKWSA-N 465.561 5.844 30 40 JKEB Cc1ccc(NC2=C(C(NC(=O)c3ccncc3)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C2)cc1 8739233 DSZKXUMMSMYYOM-UHFFFAOYSA-N 499.455 5.739 30 40 JKEB CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1 9556357 BWMAFIGTBURRKW-UHFFFAOYSA-N 475.467 5.908 30 40 JKEB CC1=C/C(=N\N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)S2)CC(C)(C)C1 9850357 RTZWHJATLOAMKE-GOQVHDTASA-N 486.947 5.397 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CS(=O)(=O)c1ccccc1 10076279 RLVRCXAULOICFV-HXUWFJFHSA-N 473.381 5.370 30 40 JKEB CC(C)(C)c1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)cc1 16751645 IYMLUPYJQUEZOO-STBIYBPSSA-N 472.589 6.945 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(F)cc2)NC1=O 18254951 AEECWLUFPDFUIZ-CVKSISIWSA-N 479.536 6.321 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1 21722439 BWEGKMYSVGLNMK-WRONEBCDSA-N 470.569 6.235 30 40 JKEB COc1cccc(COc2ccc3c(c2C)O/C(=C\c2cn(C)c4ccc(OC)cc24)C3=O)c1 28182700 GGQLUMVTMPADPL-ZMFRSBBQSA-N 455.510 5.699 30 40 JKEB CN1/C(=C\C(=O)COC(=O)CSc2c(Cl)cccc2Cl)C(C)(C)c2ccccc21 32670188 YPUXCXBRZCSFRL-ODLFYWEKSA-N 450.387 5.509 30 40 JKEB CCOc1c(Br)cc(/C=C2\S/C(=N\c3ccc(CC)cc3)NC2=O)cc1OC 33366717 MVECMTUVULWTRL-PDGQHHTCSA-N 461.381 5.310 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 33629736 JKMNPCGKRMAQJU-QRVIBDJDSA-N 490.968 6.036 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br 33706547 KPUZRIBVZOQTPA-DHDCSXOGSA-N 472.191 6.046 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12 38555866 RMMPWNARLUDWQX-BUYIHXLQSA-N 465.678 5.707 30 40 JKEB Oc1ccc(Cc2ccccc2)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 59417905 IVDKODIFOMLKGW-TWKHWXDSSA-N 487.567 6.101 30 40 JKEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Cl)cc(I)c3O)S2)c1 59426849 BAMOUBZSKMPYQW-CHHVJCJISA-N 484.746 5.159 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)cc1OC 83313411 AGHZNTCNUJSHEO-NDENLUEZSA-N 487.419 5.399 30 40 JKEB COc1cc(/C=C2\OCc3nc4ccccc4c(-c4ccccc4)c3C2=O)cc(OC)c1OC 96319354 NGFIONYWGKKSCV-XKZIYDEJSA-N 453.494 5.682 30 40 JKEB COc1cc(/C=N/c2cccc(C(F)(F)F)c2)ccc1OC(=O)c1sc2ccccc2c1Cl 100299634 STXMXYRWKKOBRS-VFLNYLIXSA-N 489.902 7.552 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 106633652 PESFQMLDXPHEEG-XLNRJJMWSA-N 465.506 5.001 30 40 JKEB CCNC(=S)N/N=C/c1cc(OCC)c(OCc2cccc3ccccc23)cc1Br 107951441 SQODLIXZHULQLE-VULFUBBASA-N 486.435 5.398 30 40 JKEB C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C3=O 256418927 GYOCEEBUMQUZSK-WZAQWFDQSA-N 496.644 5.658 30 40 JKEB Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)S1 260565432 IOGUOZCUQDETIS-FGJCKKKHSA-N 474.457 6.915 30 40 JKEB Cc1cc(Br)ccc1NC(=O)COc1ccccc1C=C1C(=O)c2ccccc2C1=O 408576529 WBMRKJYBKMWNKI-UHFFFAOYSA-N 476.326 5.238 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 408738877 POKWSQARKPMNMM-ODLFYWEKSA-N 473.779 6.563 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)cc(C)c1Br 408759712 KERCBKVBMNVUSJ-YBFXNURJSA-N 498.358 6.126 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1OC(C)=O 408781280 BSVPCWAYYQDZHS-NTFVMDSBSA-N 462.571 5.241 30 40 JKEB C=CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408803554 QKMNTEFSCKMNLB-LJHKDMSPSA-N 463.623 6.314 30 40 JKEB O=C1NC(=Nc2cccc(C(=O)O)c2)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 408819321 PZVPNXUHIYASEZ-MTJSOVHGSA-N 499.375 6.162 30 40 JKEB CCOC(=O)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408848070 YASWHGRLXPXOGR-IQHOEELTSA-N 494.613 6.413 30 40 JKEB CCOc1cc(/C=N/Nc2ccc3ccccc3n2)c(Br)cc1OCc1ccc(F)cc1 408858641 ZXYBEZYNBMJEIB-RWPZCVJISA-N 494.364 6.560 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc3[nH]c4ccccc4c3c2)S/C1=N\c1ccccc1 408880636 GKNIISKRDJQUIM-CFCBWJHPSA-N 465.622 7.504 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c1C 408960059 IUNYKOBFFGLTMG-XKZIYDEJSA-N 450.007 6.510 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl 409038119 ZNXYWDSSMCLTPV-FLUNURKVSA-N 463.180 6.286 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(C(=O)O)cc2)C2=C1CCCC2=O 409047111 MRYUNWGGAREYMZ-UHFFFAOYSA-N 457.526 5.007 30 40 JKEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(F)cc3)c2)C2=C1CCCC2=O 409069738 WASBXNKFNGIMOG-UHFFFAOYSA-N 489.543 5.293 30 40 JKEB CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(OCc2ccccc2)c1 409169152 PDWBQGTUUOPOGP-JVWAILMASA-N 497.620 6.220 30 40 JKEB CCc1ccccc1/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1 409186455 CFQMKNXTEQEIEK-AFUMVMLFSA-N 473.208 7.104 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409202963 TXMYGCUTDYQMAX-ZHUAHHRVSA-N 467.429 5.502 30 40 JKEB C=CCn1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409293405 IBZMRJONVIPBCT-UHFFFAOYSA-N 463.379 5.614 30 40 JKEB CCOc1ccc(Cl)cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409315380 VDKWRZUUQPVZIZ-CYBMUJFWSA-N 462.775 5.607 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c2ccccc2cc2ccccc12 409322952 LZFYHTMNBQNRAJ-QGZVFWFLSA-N 484.397 6.861 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccccc2OC)C1=O 409339872 MDWWESLBBJRXGM-LDADJPATSA-N 462.390 5.428 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1cccc(C)c1 409357109 IUJFIIWSFMTVGZ-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(O)cc2)c1C 1531303828 SMILFMCOQPBYDW-JFLMPSFJSA-N 493.405 5.497 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(C)(C)C)c(Cl)c1 1531326830 RPSYMDHNZCHOJV-LGJNPRDNSA-N 490.829 6.072 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC(C)C)ccc2ccccc12 1531333074 AYTDMARLFCSUDD-HVAQTUQNSA-N 492.417 6.495 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 1531384175 DRTOUJVJNSKMJX-AJBULDERSA-N 474.564 5.918 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O 709545 SXBAXNMJXXZIDI-NGOKVRLYSA-N 454.526 5.600 30 40 JKEB O=[N+]([O-])c1ccc2c(/C=N/c3ccc4oc(-c5ccc6ccccc6c5)nc4c3)c(O)ccc2c1 1883704 XZZBCGDIDVFNRO-MUFRIFMGSA-N 459.461 7.166 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1C 2442872 UCBCZFVUTGWDEL-UHFFFAOYSA-N 470.598 5.749 30 40 JKEB C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(C(C)(C)C)cc1 3342514 KHSNNVIQTFPSSP-UHFFFAOYSA-N 495.630 5.026 30 40 JKEB Cc1ccc(C(=O)Oc2cccc([C@@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)c2)cc1 3641154 XCVRPILBNMEFPS-LJAQVGFWSA-N 475.569 7.081 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3C)n2)cc1 6444138 AXCLKPCFIVDWLM-FQEVSTJZSA-N 479.605 6.724 30 40 JKEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(Cl)cc2)cc1 8426764 BPCQUBJBZUHKFD-DCBAJMHUSA-N 497.979 5.648 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 8441095 DCFLHSSWHKRPDE-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB CCOC(=O)/C(=C/N1C(=O)/C(=C\C(C)=C/c2ccccc2)SC1=S)C(=O)c1ccccc1 8665209 MOQCUFDHYCMUQJ-LHSOVPPRSA-N 463.580 5.164 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8818138 FXEMQJPDVWFOOJ-NRFANRHFSA-N 494.956 6.033 30 40 JKEB CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 8980300 RTTLFOPNMOLBJG-QFIPXVFZSA-N 492.023 5.196 30 40 JKEB O=[N+]([O-])c1cc(Br)ccc1-c1ccc(/C=N/NCc2c(Cl)cccc2Cl)o1 9195648 DFHODBAHSJJVTQ-LSFURLLWSA-N 469.122 6.048 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)NCc1ccco1)c1ccccc1N2 9264413 SZCJASGDXKHFPR-WGDIFIGCSA-N 469.497 5.749 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 9334277 NORDDGPBJPMFCK-LJQANCHMSA-N 499.932 5.113 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1 9359394 DTTBTDCFUDTLRZ-SANMLTNESA-N 480.520 5.341 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccnc2)cc1OC 9423176 JEZRWFOMBLHUHV-LYZGTLIUSA-N 492.579 5.551 30 40 JKEB C/C(=N\N(Cc1ccccc1)c1ccccc1)c1ccc(OCCOc2ccc(C#N)cc2)cc1 12558377 UQTGGPJQKRZOTA-FEZSWGLMSA-N 461.565 6.447 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 12868385 QGJZLNKBHJESQX-XSSWKRPVSA-N 456.711 7.090 30 40 JKEB biogenic C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 14395459 IOHGUHDHUYKPBZ-UHFFFAOYSA-N 493.814 5.190 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1c(NC2CCCCC2)oc2ccc(Br)cc12 17222211 DAWWAPUPNAZLOX-WYMPLXKRSA-N 492.211 7.159 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@H]2c1cccs1 20503227 YWDITTAGIJBNIV-SANMLTNESA-N 457.599 6.003 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccccc4OC)c3C)C1=O)cn2C 28182479 KJMVKJSXZDTTFB-ZMFRSBBQSA-N 455.510 5.699 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 32114875 PTQXMRFUPROOJB-JQAMDZJQSA-N 477.692 6.954 30 40 JKEB N=C1S[C@@H](/C(=N/c2ccccc2)c2ccccc2)[C@H](c2ccc(F)cc2)N1c1ccccc1 35183106 NHDUOPXJCYGFFO-LTGQZINPSA-N 451.570 7.245 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCc1ccc(Cl)c(Cl)c1 59720903 NJZNEXMQCDIJSJ-BRJLIKDPSA-N 458.370 6.637 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 97954012 VEMKKWOQHDXCDA-SANMLTNESA-N 485.690 5.989 30 40 JKEB CCCCCCCCCCCCn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 97954044 SALLHQYADGRGJP-RUZDIDTESA-N 459.678 7.786 30 40 JKEB CCCCCCCCCCCCCCCCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 100309200 SXMWGVCXLYCFEL-UHFFFAOYSA-N 460.102 8.367 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 118917020 CCKNOAYOJLVIGT-UTEFWIPBSA-N 474.588 6.263 30 40 JKEB Cc1nnc(S[C@H](C[N+](=O)[O-])c2ccccc2OCc2ccccc2C#N)n1-c1ccccc1 408569616 JWEYSQNWFKZJNI-XMMPIXPASA-N 471.542 5.137 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3ccc4c(c3)OCO4)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408723459 VHOIXLGWJCCLBN-LGJNPRDNSA-N 457.511 6.481 30 40 JKEB Cc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1Cl 408872599 HACKPVKDVYEIHD-KIBLKLHPSA-N 464.736 5.554 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1C 408914096 SQMDRXPFEJNRJK-MBSDTRKCSA-N 497.447 7.369 30 40 JKEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 408917653 ZHIOFJGUWSAFGE-HYARGMPZSA-N 478.367 5.851 30 40 JKEB Cc1cc(C)cc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)c1 408934522 BDSJOQNYABABDT-YKDQCUAOSA-N 498.670 8.768 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1c(OCc2cccc3ccccc23)ccc2ccccc12 409032168 LBJYRMRIPWPWQW-ZHSUKTGHSA-N 494.410 7.286 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2O)C2=C1CC(C)(C)CC2=O 409032468 CEAXLCNRMYAOGC-UHFFFAOYSA-N 486.450 6.250 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 409085849 OPNLTARFBKKTEB-JFLMPSFJSA-N 478.574 5.409 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCC(=O)Nc1ccccc1 409211706 NXQZUTFVNYBTPG-VULFUBBASA-N 467.363 5.843 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1 409212429 MERJOUHLBCPFMN-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409215530 APZUXLCKFOVEOM-KKMKTNMSSA-N 464.827 7.127 30 40 JKEB Clc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1cccc2ccccc12 409216626 MTRQCQKUFYKLCR-UZWMFBFFSA-N 463.964 8.615 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(C)(C)C)c(Cl)c1 409285024 WEVNFBJQFLRIFH-UHFFFAOYSA-N 497.220 6.081 30 40 JKEB Cc1cccc(Cn2cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c3ccccc32)c1 409290390 SLJNWZJZVRFEMN-UHFFFAOYSA-N 485.385 5.661 30 40 JKEB CCOc1ccc(-c2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 409295035 CUYJVXDJJRMYIK-UHFFFAOYSA-N 480.362 5.823 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(Cl)c1 409302216 IBKUKXRAHQRBRI-UHFFFAOYSA-N 494.176 5.203 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccn2)c1C 409325943 DLXZZCCNQJUKAM-HNNXBMFYSA-N 478.394 5.357 30 40 JKEB COC(=O)c1ccc(C)c(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)c1 409384777 DDSRUEAJEQCJQP-LGJNPRDNSA-N 450.560 5.578 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccn1-c1cccc(C(F)(F)F)c1 409405623 OWLNUISYVXDQTR-UHFFFAOYSA-N 458.443 5.755 30 40 JKEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OC(C)C 1531384267 YODQQGWGAFEULP-NDZAJKAJSA-N 467.569 5.860 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 709609 OJMWFVLFGLBCOF-CBZJRKILSA-N 472.541 5.398 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccccc3)sc2c1 1450709 ZGDRRRYCWMFJNI-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB C[C@H](/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(F)cc1)c1ccccc1 4105642 YXDAICXZKRYNIP-LMUQDCQISA-N 461.587 6.434 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1 6137228 KKBOVHZPRKJKIT-GDLZYMKVSA-N 494.591 5.881 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)O 8454227 ULNOGPXKLLJDTC-XBEKUHTFSA-N 480.586 5.341 30 40 JKEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F 8750367 RYYWMDHJVIYMHQ-UHFFFAOYSA-N 469.954 5.391 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 8898510 RJRPFEUMVDEOBO-VWLOTQADSA-N 456.542 5.775 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C 8996711 JYJCMDZFJPCSLP-HXUWFJFHSA-N 494.544 5.284 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)o1 9233591 PRPXDUPDXVIRSL-RGVLZGJSSA-N 465.328 5.817 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1 9424629 GJIXZBQGYRICKW-MHZLTWQESA-N 495.531 5.651 30 40 JKEB COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1 9562769 SQGNDBKZNCFDNK-DTQAZKPQSA-N 486.593 5.853 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3)cc2)c1 13570249 USGILFFYYLPJEK-MHZLTWQESA-N 479.532 5.946 30 40 JKEB CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2cccc3ccccc23)C1=O 13581979 NYOIJESFMXBTOU-HMUJPTBDSA-N 461.587 5.491 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3c(Cl)cccc3Cl)C(=O)N2c2ccc(C)cc2)cc1 16291610 IVJFGJBUFKTTJS-XRKKSIEBSA-N 453.394 7.419 30 40 JKEB CN1/C(=C/C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C(C)(C)c2ccccc21 18060316 XLYZDPLKRUKFOH-JJIBRWJFSA-N 473.038 5.399 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(Cl)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 18196275 WQBPDFPLEBVZCE-AOMKIAJQSA-N 473.985 5.839 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(/N=C/c2ccccc2Cl)cc1 19855695 HOYGAMYNBHRPGJ-TURZUDJPSA-N 460.986 6.486 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccco3)CC2=O)N1 20058963 HMXXKGXQWCLJMB-NSYGIPOTSA-N 473.960 5.637 30 40 JKEB COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)cc1OC 20196325 QYROYKWBRIWKAE-XODNFHPESA-N 479.791 6.367 30 40 JKEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3cccc(C(F)(F)F)c3)S2(=O)=O)cc1 20558792 XLPZUGPJENCVLM-HYARGMPZSA-N 472.488 5.500 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1 27988877 UTVRRKVHBNGNHX-SANMLTNESA-N 480.520 5.341 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O 28182450 XEEQHFUOUKHVFD-YSMPRRRNSA-N 462.590 5.911 30 40 JKEB COCc1cc(C)nc(N/N=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1C#N 30738744 WFMBKKLPUNWHAM-NVJOKUIPSA-N 485.422 5.573 30 40 JKEB CCOc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2c(C(=O)Nc3ccc(C)c(C)c3)cnn21 44859312 VJUHSRZAXRRICG-RUZDIDTESA-N 456.546 5.173 30 40 JKEB Brc1ccc2nc(N/N=C/c3ccc4nccnc4c3)nc(-c3ccccc3)c2c1 46085382 KMFWTLRGTGHZFI-MZJWZYIUSA-N 455.319 5.449 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 101287261 DZNLHDDNFSXSSJ-CJJGVWJISA-N 485.584 5.083 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N/c1ccc(C)cc1 101451023 XVASJQMBQBZKJZ-NEWZVLFWSA-N 460.555 6.056 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1OC 101892190 XTQUXPCQVWEAGI-FBZXEHFWSA-N 476.642 6.919 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)cc1C 102715141 BFIQYOSGVUWKNN-ZZIWUOEGSA-N 484.577 5.856 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 102926681 YZYWSPAWAHYTQF-BUANBSPESA-N 488.540 5.687 30 40 JKEB CCCCN(CCCC)c1ccc(/C(=N\[C@@H](C)CCCN(CC)CC)c2ccc(N(C)C)cc2)cc1 104342391 QDBUEZCSUNCLAT-DYPMWWDKSA-N 492.796 7.507 30 40 JKEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccccc1Cl 113855759 HOCBWCZGRHBEJS-LQKURTRISA-N 461.949 5.476 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)c2)cc1 408531674 PWQWPOBJNZXJKM-STZFKDTASA-N 484.986 5.308 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1C 408575905 ORYZZKQRIPVZFD-UHFFFAOYSA-N 455.510 5.182 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(O)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 408724871 MMABPMHZVBHSTN-MUFRIFMGSA-N 454.482 5.967 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cn(CCSc2ccc(Cl)cc2)c2ccccc12 408785435 YXCHQKHCQOUYGS-JLPGSUDCSA-N 490.053 6.979 30 40 JKEB O=C1CCCC2=C1[C@H](c1cn(Cc3ccc(Cl)cc3)c3ccccc13)Nc1ccc3ccccc3c12 408815835 VEBDKERGUYNNIT-YTTGMZPUSA-N 489.018 8.170 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)cc1 408859029 SDAQCVYYCKDCED-RHANQZHGSA-N 484.577 6.676 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)o1)C(=O)Nc1cccc(Cl)c1 408866952 HPTLIYSJAWXDSQ-LQKURTRISA-N 473.916 5.731 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccccc1 408930766 BTTMMRXPPYKOKT-MTDXEUNCSA-N 450.966 5.905 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1Br 408936004 FKLNQFMMZJSSIM-LNAYXSFYSA-N 485.425 7.591 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)SC1=Nc1ccccc1 408967948 SXQDQGNAZSSIGZ-HHDGGSFGSA-N 457.643 7.016 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O 409074491 MBXBNRSRYUSPLB-WOJGMQOQSA-N 478.339 5.398 30 40 JKEB C=CCOc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c1 409086445 DSYAEWJTPGUECN-MVTUMNDISA-N 476.642 6.738 30 40 JKEB O=C1CCCC2=C1C(c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1=C(CCCC1=O)N2 409087317 SWGQZKYYXYZFLP-UHFFFAOYSA-N 498.457 6.107 30 40 JKEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(OCc2ccccc2Cl)cc1 409108412 XPNQTVMDZLTJPV-RWPZCVJISA-N 475.936 6.076 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409115691 SVWBMKRCAUBGHH-UHFFFAOYSA-N 490.858 8.274 30 40 JKEB CCCN1C(=O)[C@H](Cc2ccc(OC)c(Br)c2)S/C1=N/c1ccc(OCC)cc1 409160284 FWWSAVNOOXBOFI-YVURAWIMSA-N 477.424 5.441 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409208534 CFARBBUWBWXIBC-JFLMPSFJSA-N 481.390 6.233 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC#N)c2ccccc12 409334774 MYMJEFFBJHGBIN-UHFFFAOYSA-N 476.378 5.171 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 409358378 FKGCEUWQRSDEFY-UHFFFAOYSA-N 452.649 5.554 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)o2)c1 409370805 UIOQDERYWPSVFM-RWPZCVJISA-N 452.422 6.468 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c(C)n1-c1ccc(Cl)c(Cl)c1 409380842 BEWJNWFALVEYST-AMVVHIIESA-N 490.346 8.136 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c(Cl)c1 1531256534 KAJLHCQLIOQTSN-BPDROILWSA-N 483.193 5.870 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@H](C)CC)c2ccccc12 1531276351 GQQRYZUUTUJFHE-ZTCCGZMNSA-N 479.422 6.480 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 2068966 FAZDMDZSUFYRMM-NDEPHWFRSA-N 464.521 7.318 30 40 JKEB COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)cc(OC)c1OC 2234522 CCRPTKSPKHOSGL-JMIUGGIZSA-N 466.873 5.201 30 40 JKEB C#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ccccc23)cc1 2370338 ZPBFNAVJDOSCCE-UHFFFAOYSA-N 462.553 5.679 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccnc1 2374468 FXCKWNBWISVTRX-UHFFFAOYSA-N 487.429 5.295 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nnc1-c1ccccc1OC 2660467 LPAQGBAAVRBHMP-UHFFFAOYSA-N 493.614 5.003 30 40 JKEB C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 3147011 NAQJXLPSNGAHHM-WEUIACGGSA-N 462.977 5.691 30 40 JKEB N#Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)oc(-c2ccco2)c1-c1ccco1 3306530 ORLRXVBQVMWYSW-UHFFFAOYSA-N 469.305 7.445 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(Cl)cc1 4786938 QTXSMCZLZQMZSZ-XFEAKLGESA-N 486.008 5.219 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=O)N2C)cc1 8438911 JLSSTZQUSZFUGI-ZQQCWGMFSA-N 463.534 5.254 30 40 JKEB O=C(Nc1sc(N/N=C/c2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1cccs1 8867526 RDYMSVNHAGBXGL-WYMPLXKRSA-N 473.410 6.877 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 8874959 RACGFZKTFLBFCJ-IYSVYVLHSA-N 456.929 5.213 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](Cc4ccccc4)[C@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12 9034034 RMMPWNARLUDWQX-PJSDMSBPSA-N 465.678 5.707 30 40 JKEB biogenic CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3F)sc2c1 9237116 IPVILHBPQKATNT-FQEVSTJZSA-N 464.474 5.210 30 40 JKEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1)c1ccccc1F 9378014 NAMMGZDEKFUBBD-UHFFFAOYSA-N 464.566 5.080 30 40 JKEB Cc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)cc1 11992441 FWEFQWNRNJUATP-UVHMKAGCSA-N 468.409 7.450 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OCc1ccccc1 12349634 QGUOICHDBYBNHE-MUUNZHRXSA-N 483.564 6.204 30 40 JKEB Cc1ccc(/N=C(Nc2ccc(F)cc2)/C(=N\c2ccc(C)cc2)Nc2ccc(F)cc2)cc1 13161584 OUGIMUCBBCWHST-UHFFFAOYSA-N 454.524 7.566 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)c(C)c1 13551712 GOHHLWMKZMZIGR-QFIPXVFZSA-N 483.351 5.484 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)N2CCc3ccccc3C2)n1 13582482 VJCPCVJYPHSBFM-UHFFFAOYSA-N 469.376 5.459 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCCC 13688443 BXNPJEYMJGMKCE-LJAQVGFWSA-N 474.645 7.199 30 40 JKEB CC[C@@H](C)Oc1c(Br)cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)cc1OC 14008663 RLUJRNBOZPDHER-ONDHQXCVSA-N 475.408 5.835 30 40 JKEB COc1ccc([C@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1OC 14608034 SWVDORRXLNLLIV-HSZRJFAPSA-N 492.919 5.806 30 40 JKEB O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 22574800 BGUCTYNRJKDVKT-SOKVYYICSA-N 464.956 6.587 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 24146981 YGLVESSIVXTXLA-DEOSSOPVSA-N 485.024 5.439 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3cccc(F)c3)c2c1 35164078 WRLKEMBMQJZRDU-OXIVNLASSA-N 496.538 5.536 30 40 JKEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)c1 59459444 VQGFBOFUQLBROV-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccc(OCC)cc1 96936327 CVJCVTRIEYFUKY-YUBLGUFESA-N 466.990 7.013 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)Sc2ccccc21 100201481 PHWMOZXJEXKBEJ-SCMILFJUSA-N 457.624 6.559 30 40 JKEB CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)c4ccc(F)cc4)sc3c2)cc1[N+](=O)[O-] 100252046 ZIANUIACWPLHCD-LGJNPRDNSA-N 494.573 6.135 30 40 JKEB O=C1C(=O)N(c2ccccn2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1 101100193 VKRRTFXDWNIFNB-WOOAAIBNSA-N 469.722 5.124 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3C)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 102147880 BKNWJCVHOVJCRN-SMTACHQSSA-N 484.090 7.345 30 40 JKEB CCCCCCCCCOC(=O)C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 102429976 GCVMACWUDLYNGZ-UHFFFAOYSA-N 480.648 6.549 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccc(Cl)cc3)C(=O)N2C[C@@H](c2ccccc2)N(C)C)cc1 102925378 DXICONBHDIVFPD-OGBMJBGNSA-N 492.044 6.256 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C\c1ccc(N(C)C)cc1 104082459 NNPRSQXKYAEQIU-RWEWTDSWSA-N 451.721 6.487 30 40 JKEB N#Cc1ccc(COc2ccccc2/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1 408632003 CLIAJJYDBHDRBO-XKZIYDEJSA-N 489.940 6.058 30 40 JKEB N#Cc1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)oc(-c2ccccc2)c1-c1ccccc1 408726815 CMHINWUELSUDSH-MZJWZYIUSA-N 488.297 6.612 30 40 JKEB O=C1NC(=Nc2ccc(C(=O)O)cc2)S/C1=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 408819400 QQLICJKHEVTZDP-QRVIBDJDSA-N 471.513 5.419 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OC(=O)c2cccc3ccccc23)c1 408892551 CKUVZMZCUIDJDQ-ULJHMMPZSA-N 450.519 5.951 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cc(C)cc(C)c1 408897753 OBAPGMKDIHXEET-UHFFFAOYSA-N 471.597 5.934 30 40 JKEB C=CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 408899973 WRLZGRLTMJKSTH-UHFFFAOYSA-N 498.461 6.329 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc(Cl)c1O 408909432 CWJPSTYYLSXEME-AQTFJQEXSA-N 479.001 6.209 30 40 JKEB CC[C@H](C)Oc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408931189 IEITYQKYFIYWJE-WTJYETQFSA-N 494.373 5.064 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408945425 WLLXKGUGWOIQRD-ITXBLVSESA-N 470.616 8.290 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 408953905 QKRUDGGWMPZISN-YDZHTSKRSA-N 473.963 5.172 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc(OC)c1OC 408972138 SOWZKCXDKYJUQR-OGLMXYFKSA-N 478.614 6.436 30 40 JKEB Cc1ccc(-c2csc(N/N=C\c3ccccc3OC(=O)c3ccc(Br)cc3)n2)cc1 408989935 VQNBXCBUKZECNJ-WGARJPEWSA-N 492.398 6.546 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl 409077902 BCWXNYZPTUJLHE-RPOADQSZSA-N 469.393 7.124 30 40 JKEB CC(C)n1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409090729 OAXPIVYCEFNNQE-LNUPBTJSSA-N 497.708 8.438 30 40 JKEB O=C(Oc1ccccc1C=Nn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)c1ccccc1 409122667 ASNVLAJTLXRSBB-UHFFFAOYSA-N 490.475 5.073 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 409227395 YEGCGWBKXVOSQW-UHFFFAOYSA-N 457.526 5.141 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)S/C1=N/c1ccc(F)cc1 409233040 JPMUPYXKGBHQMI-FOOOUSIWSA-N 496.991 6.691 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3C(C)C)cc2)SC1=S 409352246 WWOJQTVUGQYJPC-STZFKDTASA-N 452.601 5.215 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N\c3cccc(I)c3)c2)cc1C 409378296 OPSZELREOJQWPZ-QFEZKATASA-N 484.337 5.676 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccccc2)o1 1531276690 QUPXZYWNLFYKHX-PVLQNKMRSA-N 482.403 6.299 30 40 JKEB CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Br)cc3)c2C#N)cc1 755246 FJWVGNLDHPIIGW-UHFFFAOYSA-N 493.386 5.210 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1 1413497 LMWMXZCWFSYBNL-RUZDIDTESA-N 470.500 5.137 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1439751 KMOCPHLVDWMVCR-NFQMXDRXSA-N 487.596 6.035 30 40 JKEB COc1ccc(-n2c(NC(=O)c3ccc(Br)o3)c(C#N)c3nc4ccccc4nc32)cc1 2286826 XFENZWARCAUGLQ-UHFFFAOYSA-N 488.301 5.062 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1Cl 2417567 TZNIPLZUJNODDB-UHFFFAOYSA-N 459.981 6.216 30 40 JKEB Cc1ccc(C)c(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccccc2Cl)c1 3254506 PGIKCJXUGGPYDC-PCKLGSBKSA-N 496.007 6.256 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(C(C)C)cc1 4035894 FMRGQAVMUNOEIF-GSDHBNRESA-N 484.434 5.971 30 40 JKEB Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1C#N 6444060 AQQPATWUTMWOHS-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccccc1Br 8385226 RBYXFIHYTDTOKD-BJUXRVGASA-N 480.815 5.391 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 8695506 ULRYCWLIRBQNFT-DHRITJCHSA-N 466.332 5.817 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)ccc1OCc1ccccc1Cl 8820894 XENYRJQTBMTEBQ-UCQKPKSFSA-N 482.964 6.348 30 40 JKEB CC(C)Oc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 8831568 DWHXLGKPBMKGEY-MRXNPFEDSA-N 455.649 5.685 30 40 JKEB CC(C)Oc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 8831569 DWHXLGKPBMKGEY-INIZCTEOSA-N 455.649 5.685 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O 9296199 DRIKYTSDHSCISS-ZHZULCJRSA-N 462.483 5.398 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2c(Cl)cccc2Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 9373160 LWCVYRWUUGUXBN-FOKLQQMPSA-N 499.763 5.802 30 40 JKEB N#CC1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccc(Cl)cc3C=C[C@@H]21 9397316 OLKUMVBPVIOVHQ-DSNGMDLFSA-N 480.911 5.532 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C1=O)cn2C 9422314 YXTGIEVWXXZQBC-YCPBAFNGSA-N 480.347 6.689 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424697 UODSKSSZYPDBHY-UZTOHYMASA-N 467.565 5.393 30 40 JKEB C=CCc1ccccc1OCCOc1cccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1 9553312 JMWOGODKTVNXQX-XHPQRKPJSA-N 487.646 6.274 30 40 JKEB N#CC(Cc1ccccc1F)(Cc1ccccc1F)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 12565544 GVUHGYISKZXHGC-UHFFFAOYSA-N 485.386 7.642 30 40 JKEB C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1 12893817 GQRWEINVOKWYOX-GOSISDBHSA-N 458.558 5.218 30 40 JKEB biogenic N#Cc1c(Cl)nc(N/N=C/c2cc(Br)cc(Br)c2O)c(Cl)c1Cl 13939848 GZKJDRSHLWHXFB-LRNAUUFOSA-N 499.377 5.590 30 40 JKEB Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1C 14081719 AAFJKSQGZGDKEQ-INIZCTEOSA-N 479.675 5.606 30 40 JKEB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 14276459 TWWGTBRAYUTAQB-AWEZNQCLSA-N 486.619 5.204 30 40 JKEB Cc1cc(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)n2c(nc3ccccc32)c1C#N 14357461 PRQIFGGTOUBUPO-IHAPDJFTSA-N 458.631 5.481 30 40 JKEB C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC 15082315 HKRQYDSAHNQJFK-INIZCTEOSA-N 453.491 5.300 30 40 JKEB C=CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OC 15082360 ZORICCGGPBOISK-MRXNPFEDSA-N 453.491 5.300 30 40 JKEB C[N+](C)(C)c1ccc(/C=C2/c3ccccc3-c3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc32)cc1 17285184 QVJDKNOFDJJJOE-URXBXGONSA-N 460.557 7.111 30 40 JKEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cccc3ccccc23)CC1 19911738 NLDFIUDSGRZBIW-UHFFFAOYSA-N 459.597 5.705 30 40 JKEB C=CCn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCN(Cc1ccccc1)C3 20814301 BIVYHNNORCAXSG-UHFFFAOYSA-N 459.640 5.495 30 40 JKEB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 32718839 MZUDMMYZSWREFI-HNNXBMFYSA-N 454.555 5.004 30 40 JKEB CC1=C(C(=O)OC23CC4CC(CC(C4)C2)C3)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 34889887 RTZMSNLKULKPLA-LBGLONNKSA-N 451.566 5.767 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(Cl)c4)NC3=O)c2C)cc1 59427428 AWWZTFSGIILEOV-XKZIYDEJSA-N 479.989 5.816 30 40 JKEB CCCCCCCCCCCCn1c(SC/C=C(/C)Cl)nc2c1c(=O)[nH]c(=O)n2C 100683144 QGKLMXRZIPVKNT-VKAVYKQESA-N 455.068 5.579 30 40 JKEB CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 101462338 XPOBUJDCQYWBBJ-UHFFFAOYSA-N 487.604 5.201 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2OC)cc1 102505932 LEXYGOGTMXSJKX-HOGKFDNTSA-N 490.512 5.079 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3cccc(O)c3)sc2c1 102717888 KIANTXFFSQDARV-HOGKFDNTSA-N 474.513 5.330 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102882193 VHLJQSVLTABINS-ZHHPLPSFSA-N 490.531 6.324 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1OC 109031967 YRPCAKRNCGPZLF-OTWJJXBCSA-N 495.826 6.180 30 40 JKEB Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 408720350 LLFQCTMVZDGHII-PMERELPUSA-N 492.575 7.934 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1OS(=O)(=O)c1ccc2ccccc2c1 408758718 PRUNMKLYYFMIJU-ULJHMMPZSA-N 486.574 5.499 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 408780982 PDKJVCQRXKUEFN-ZVHZXABRSA-N 472.326 5.626 30 40 JKEB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408881516 LNBLRQOOYGRJTB-FSJBWODESA-N 499.277 5.239 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl 408894300 PSFRZMFCGQBVSD-UHFFFAOYSA-N 492.015 6.361 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 408900450 YMGIEMSODPMFMQ-UHFFFAOYSA-N 477.988 5.971 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)S/C1=N\c1ccc(C)cc1 408906737 JZSPXQBOKPGZJN-HDKKRFQTSA-N 496.224 5.850 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1C 408928367 ALMKRYQAROLGLT-BLYKWHDGSA-N 486.218 5.867 30 40 JKEB COCc1cc(C)nc(N/N=C\c2cc(C)n(-c3ccccc3Br)c2C)c1C#N 409003384 ZUFGJXYBSWLJCZ-ROTLSHHCSA-N 452.356 5.024 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 409060325 PVFYTZBJAZFLMO-LGJNPRDNSA-N 485.396 6.010 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(F)c(Cl)c1 409063611 CXPMSCYBLZDQEQ-NSKAYECMSA-N 454.811 6.260 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1OC 409086622 FRXWERNATCKSMW-CLSXKXNXSA-N 494.657 6.580 30 40 JKEB C=CCc1cc(CNc2ccccc2CC)cc(OC)c1OCc1ccc(Br)cc1 409122579 ZUZBQNZBAUDDGR-UHFFFAOYSA-N 466.419 6.940 30 40 JKEB COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(C)cc1 409133730 RBWQLWCXVZTXKJ-UCQKPKSFSA-N 492.984 5.636 30 40 JKEB CCOc1ccc(/N=C2/S[C@@H](Cc3cc(Br)ccc3OC)C(=O)N2CC)cc1 409145091 MHSNUAFIJVMZDL-KFGJJWJMSA-N 463.397 5.051 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409213528 UFYADRYQNSFJHE-VULFUBBASA-N 468.347 6.184 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409217506 WIIZUOTYZJQMNC-MZJWZYIUSA-N 457.357 6.469 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 409310622 BOURNEGYTDNFNO-UHFFFAOYSA-N 495.333 5.552 30 40 JKEB CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OCC 409334100 RRRKLBHOXXYVQT-UHFFFAOYSA-N 498.421 5.886 30 40 JKEB COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@@H](CC(=O)O)c3ccc4ncccc4c3)C2=O)c(OC)c1 604405917 WYIDPPIGZAAGEX-CLVGQAISSA-N 497.503 5.180 30 40 JKEB biogenic CC(C)Oc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385678 QOISISPJAMDVPN-MZJWZYIUSA-N 496.792 6.149 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@H]2c1ccccc1 642427 KGGPMJOXKHYULG-FQEVSTJZSA-N 478.017 5.916 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCc2ccccc21 2618630 DKGAEIBEJIVZPN-UHFFFAOYSA-N 482.609 5.392 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nc2sc(C)c(C)c2c1=O 2635787 LJNZOBFRDFYATQ-HSZRJFAPSA-N 489.666 6.350 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 2895552 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COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(F)c1 409101033 OTCXZXOVVMNZEK-IPBVOBEMSA-N 497.832 6.440 30 40 JKEB Cc1ccc(NC(=O)c2c(N=C3C(=O)Nc4ccc(Br)cc43)sc3c2CCCC3)cc1 409113827 FWPPQQGNDAQMGR-UHFFFAOYSA-N 494.414 6.023 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C1=O 409127257 GYYDIBXTSQFGTR-JMIUGGIZSA-N 469.335 5.261 30 40 JKEB CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(Cl)cc1Cl 409135176 VMWOSGIQZPMESG-UHFFFAOYSA-N 466.324 5.367 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(Br)c2)cc1 409200306 HQARXNYJODHZJL-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)ccc1Cl 409209161 GCTDYGBKDMXPMA-WSDLNYQXSA-N 492.940 5.885 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N/c1ccc(OC)cc1 409230980 HLDCSHRZFCSWQZ-SNEUTOQVSA-N 494.616 7.051 30 40 JKEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O 409233062 DBRUFSQHIMFYGX-GGNNGZDKSA-N 485.609 5.336 30 40 JKEB COc1cccc(Oc2ccc(/N=C/c3ccc(-c4ccc(C)cc4Br)o3)cc2)c1 409233452 KNPCOJIMGFVQBY-JVWAILMASA-N 462.343 7.569 30 40 JKEB COc1cc(N2CCCC2)ccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409285757 XDVCKTIKXRPJIF-UHFFFAOYSA-N 498.970 5.954 30 40 JKEB Cc1ccnc(-n2c(C)cc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2C)c1 409305997 OXMVHRXWYOVDBA-UHFFFAOYSA-N 478.394 5.276 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OC(C)C 409312417 LQAPRFLONIKSJV-UHFFFAOYSA-N 498.421 5.885 30 40 JKEB C[C@H](C1=C(c2c(N)ccc3ccccc23)CC(C)(C)CC1=O)c1ccc(-c2ccc(Cl)cc2)o1 409333182 IEFWLTMGNXLWJE-SFHVURJKSA-N 470.012 8.282 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)s1 409333903 FSDCDKYERFZHJO-PYXFXZIOSA-N 496.570 5.014 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)NC2=O)cc(OC)c1OCc1ccc(Br)cc1 409337953 AFGZJQRUWZUHCR-WOJGMQOQSA-N 476.417 5.254 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccn1-c1cccc(Br)c1 409408490 XZXHVCGTRRSUES-UHFFFAOYSA-N 469.342 5.499 30 40 JKEB 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CCCCN(CCCC)c1ccc(/C(=N/[C@H](C)CCCN(CC)CC)c2ccc(N(C)C)cc2)cc1 16982949 QDBUEZCSUNCLAT-YCWUTDNLSA-N 492.796 7.507 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 20103715 BDDOQEBFDMOGQZ-UHFFFAOYSA-N 488.071 7.268 30 40 JKEB CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)CC1 20649544 QXYZDJUDJLYPHT-UUYOSTAYSA-N 468.347 5.749 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccncc1)[C@@H]2c1ccccc1 21721907 ZRKIKXWCTLZQPE-MUUNZHRXSA-N 466.585 5.014 30 40 JKEB CCCCCCCCCCCCCCCCSc1ccc(/C=N/c2cccc(OC)c2)cc1 33354000 ALTHCENJGMTDER-GKPLWNPISA-N 467.763 10.019 30 40 JKEB CCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCC)CC2)CC1 33355034 AAYOQADWDYNOHR-UHFFFAOYSA-N 494.761 7.887 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/C2=N[C@@H](c3ccco3)[C@H](c3ccco3)S2)cc1 59461386 GUSSJHUXAOBGJB-CPMCUDQDSA-N 462.958 7.109 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2C)cc1[N+](=O)[O-] 59597502 AKEKIJOAUJCGRO-XTGQUXNZSA-N 490.541 5.243 30 40 JKEB FC(F)(F)C(F)(F)Oc1ccc(OC(F)(F)C(F)(F)F)c(OC(F)(F)C(F)(F)F)c1 68590872 BLPQKSOEIIAETB-UHFFFAOYSA-N 480.123 6.288 30 40 JKEB CCCCCCCN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccccc1 97959740 PKFJGKMISRBKRV-WNMDNWPKSA-N 451.636 5.338 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1cccc(C(=O)O)c1 100260828 OMZNUJWXDYCJKU-RJRBAZHUSA-N 462.502 5.337 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102550122 FKBLRXNRXMTXJQ-UUALVTFQSA-N 476.532 5.283 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@](O)(C1)C[C@@H]1O[C@@]13[C@@H]1CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)C[C@H]1O[C@]132 119172639 RNDSCFXAHGRQTL-FMXQMPFHSA-N 488.709 5.663 30 40 JKEB N#Cc1ccc(-c2ccc(CCCCCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1 169393324 LREPBAAKSCZDBH-UHFFFAOYSA-N 482.671 9.280 30 40 JKEB C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C 169748443 SFEUTIOWNUGQMZ-KDUHTVLLSA-N 468.766 8.596 30 40 JKEB C=CCOC(=O)c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 216832090 MQRGXSAHPFGUHL-UHFFFAOYSA-N 460.151 6.076 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S1 408851474 ZSRHPNYKVMZTBF-QRVIBDJDSA-N 459.958 5.991 30 40 JKEB CCc1ccccc1/N=C/c1c(Br)c(C)n(-c2ccc(Br)cc2)c1C 408855061 CYJPNJJBPHOXGP-ZMOGYAJESA-N 460.213 6.932 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cn(Cc2ccccc2)c2ccccc12 408889433 GXOVKAQIJHDSEK-UHFFFAOYSA-N 478.636 6.663 30 40 JKEB Cc1cc(C)c(COc2ccc(/C=C3/S/C(=N\c4ccccc4)N(C(C)C)C3=O)cc2)c(C)c1 408907887 PWYMHYFCJYMDCK-KWUUABPOSA-N 470.638 7.203 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OCC(C)C 408911450 JNXSYAMNDMWWEE-DRSSFZSDSA-N 492.685 7.365 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 408936561 GOSYNJXIMSEYBB-UUQTWXEZSA-N 483.409 7.038 30 40 JKEB COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)S/C1=N\c1ccc(OC)cc1 408939584 SYYHZOOSRCIUDP-FUQOYWQNSA-N 475.614 5.662 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc(Cl)c(Cl)c1 408979987 PDCJWRGCDPOVBN-UHFFFAOYSA-N 454.357 5.976 30 40 JKEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 409050421 VNQBMCCOWIPVPL-WOJGMQOQSA-N 462.752 5.351 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1 409075694 TZCVLQOUBQWCIM-WSDLNYQXSA-N 451.287 5.420 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C#N)C1 409077629 GGFSWQOVLOEFFY-GEGDGZKASA-N 450.608 6.420 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1 409215328 ZAVBNOHKNSGFKY-CVKSISIWSA-N 494.396 6.309 30 40 JKEB CCCCCCCCCCCCS[C@@H](CC(=O)c1ccccc1)c1ccc(N(C)C)cc1 409218248 DTQMAOYUBVLDPG-LJAQVGFWSA-N 453.736 8.721 30 40 JKEB COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Cl 409237738 LJKMLYDQEZCFBX-LZYBPNLTSA-N 485.776 5.399 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)c(C)c1 409256392 KVGFYJFRACAREG-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB CCn1c(C)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409300539 ZPFODCKCIHKMIT-UHFFFAOYSA-N 480.955 6.628 30 40 JKEB CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC)c1 409308271 WWIYSVMAWMHXAP-UHFFFAOYSA-N 472.383 5.136 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)=O)ccc2ccccc12 409322375 JSIKLIXCJQZLOD-UHFFFAOYSA-N 478.346 5.072 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c(Cl)c2)o1 409323553 OGXRIZSRHJRGAV-UHFFFAOYSA-N 498.808 6.606 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCc1ccc(Br)cc1 409353432 KTTJGOMELSPDCS-UHFFFAOYSA-N 474.424 5.805 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2cccc(F)c2)O[C@@H]1c1cccc(OC)c1OCC(=O)O 585266615 FPICBNMGVPBPQO-KSZYUSJVSA-N 476.544 6.477 30 40 JKEB CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2cccc(F)c2)c1 1531385270 UNXDVOIOYNGQLG-BIZUNTBRSA-N 492.554 5.730 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc2ccccc12 781351 ZWVDLLBKIRMJAZ-PIIWDFAUSA-N 483.564 5.392 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)cc1 1440244 VBSARBPPMGRIJZ-KTERKQDUSA-N 468.553 5.497 30 40 JKEB N#Cc1c(NC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050143 FNCLDKFKPYIPOR-UHFFFAOYSA-N 481.849 5.815 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2CC(C)C)cc1 3293573 QWZLJNWJAGBPJS-UHFFFAOYSA-N 481.647 5.152 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c1 3334174 FKVQSPKFEMZHAU-UHFFFAOYSA-N 486.572 5.181 30 40 JKEB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cccnc1 3478688 DSZYZJHTTAHXBO-UHFFFAOYSA-N 468.586 5.057 30 40 JKEB O=C1C(=O)N(Cc2ccccc2)[C@]2(c3ccccc3)Nc3ccccc3NC(c3ccccc3)=C12 3772524 PTMWVSDJFFFPIZ-PMERELPUSA-N 457.533 5.400 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3OC)c2C#N)cc1 6157130 VEPOFEDLDDAXPX-UHFFFAOYSA-N 481.577 6.035 30 40 JKEB CC1=C/C(=N\N=C2\N=C(O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 8385289 MSBSBIQZJPVVJH-WJGWSCHNSA-N 452.502 5.584 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 8424466 QMMPWTFTTYKVIJ-SANMLTNESA-N 459.646 7.591 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCCC(=O)c1ccc(F)cc1 8809585 VDLXKVSCTIKIBI-UHFFFAOYSA-N 450.585 6.914 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1cccc(Br)c1 9169675 KPTSRUJPALPFPS-UHFFFAOYSA-N 458.381 5.089 30 40 JKEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(-c4ccccc4)cc2)C3=O)cc1 9420946 KQDWROHJJMKIBL-PKAZHMFMSA-N 484.529 5.746 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OCc1ccccc1 9968637 RQGYLJXDHNPZEM-IPEONRORSA-N 468.553 5.497 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc(Cl)c1 12275858 UHBYATATLYCLSR-ULJHMMPZSA-N 474.771 5.417 30 40 JKEB Cc1ccc(/N=C2/S[C@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(C)c(C)c2)cc1C 13303986 LDAHZGQJQFAWOI-BPQUVHJASA-N 483.559 7.286 30 40 JKEB Cc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)sc3n2)cc1 13574802 WKHBXIYLERWDAL-NTCAYCPXSA-N 495.629 7.064 30 40 JKEB CCOc1ccc([C@@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1OC 13576687 RXYCSMQYHVTGNB-NRFANRHFSA-N 489.612 5.751 30 40 JKEB biogenic C[C@@H]1CCCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])C1 15188194 HFBQJIQSAIEYNW-QTEAWJPNSA-N 495.623 7.294 30 40 JKEB O=C(C[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 16477313 FWTIDJFJLMPZMZ-SHUZPENHSA-N 479.623 8.322 30 40 JKEB Oc1ccc2ccccc2c1/C=N\Nc1nnc(N/N=C/c2c(O)ccc3ccccc23)c2ccccc12 17418215 OPZYCVOEPLMKQK-XEUGNBHESA-N 498.546 6.239 30 40 JKEB C/C(O)=N/S(=O)(=O)c1ccc(/N=c2\ssc3c2-c2cc(C)c(C)cc2NC3(C)C)cc1 17969580 MCUTVQUXLJEKAW-LNVKXUELSA-N 473.645 5.652 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2cccc(OC)c2)cc1 18140640 MWOMBNKHBHRFCS-LGGPFLRQSA-N 468.553 5.624 30 40 JKEB C[C@@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 20663602 GIJKNETWGHIMNQ-YYLUKMIBSA-N 486.362 5.012 30 40 JKEB Clc1nc(COc2ccc(/C=N/c3cccc4ccccc34)cc2)nc2sc3c(c12)CCCC3 28219473 TZPSKVAVCLGHPT-OKCVXOCRSA-N 484.024 7.706 30 40 JKEB COCc1cc(C)nc(N/N=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)c1C#N 28640881 DRGSGNQPEURKRY-NVJOKUIPSA-N 468.916 5.234 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)C(C)C)c2)c1O 32112074 RFJIJHPXSDGALS-ZVBGSRNCSA-N 470.161 5.271 30 40 JKEB Brc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(/C=N\n3cnnc3)cc2)cc1 32120381 SGASLFZECLGWMB-CGNQLUSGSA-N 471.362 5.279 30 40 JKEB COc1ccc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)c(OC)c1OC 32739806 CSSVMDZGHNDCMV-RGEXLXHISA-N 453.498 5.494 30 40 JKEB N#Cc1c(NC(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)sc2c1CCC2 32741510 DSJUQLVYSXLICY-UHFFFAOYSA-N 476.485 5.164 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984347 BVHSAOBVKMXRBY-UHFFFAOYSA-N 485.536 6.576 30 40 JKEB O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646578 DCBLEDIBODHCIF-WQRHYEAKSA-N 459.405 5.765 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cccc(C(=O)O)c1 59566954 VAMOGWOIYSRNNX-ODLFYWEKSA-N 486.380 5.991 30 40 JKEB CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 97953955 DSWNDZXSPSPSIX-HSZRJFAPSA-N 471.605 5.077 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CCc1ccccc1-3 98048246 QJLJAVJGSVPGML-UHFFFAOYSA-N 490.694 7.284 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccc(Br)cc2)cc1 101069791 ZKQKOQMEVGNRFD-AYWGPLOBSA-N 491.385 5.450 30 40 JKEB CC1(C)CC(=O)C(C(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccco2)C1 101372522 SENXNCCQLYUEOV-UHFFFAOYSA-N 488.428 5.306 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102540206 BQKAOFANONVUCD-HOGKFDNTSA-N 490.968 5.893 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 102694991 XTVIFCJVBLGNDZ-JBCNATCCSA-N 495.373 5.669 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3)cc2)c1 104203669 FZBHREQRCQGHNR-XUIWWLCJSA-N 466.453 6.797 30 40 JKEB Cn1/c(=N\N=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)sc2ccccc21 105480004 YVJGMWAUKKBLOK-DFPSCENFSA-N 477.549 5.134 30 40 JKEB CCCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O 257198866 KIXWKGKZSPFKJN-MTVJWSSRSA-N 467.718 5.210 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 408622713 QROGZXUFINIOFD-UHFFFAOYSA-N 450.560 5.230 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)S2)cc1 408760511 ZWNNCQMJSBUJGI-NDENLUEZSA-N 453.907 5.962 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408809585 IFJSUNIHAFWNRX-QRVIBDJDSA-N 478.404 6.888 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccc(Cl)cc1 408905500 AYDIHFRUPHZYQX-KBYIAWMASA-N 493.028 6.860 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)C(=O)N2CC(C)C)cc1 408911792 KQHPXLOQLWDXFM-MJPIBHRASA-N 485.436 7.822 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408918853 PTRFHQQIPABCBY-BLBGWAIESA-N 485.367 5.112 30 40 JKEB FC(F)(F)c1ccc(N/N=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1 408933359 IVQAJQUSDKQBAJ-ULPWCQAASA-N 462.302 7.461 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(OC)c1OC 408941395 WLMYZBVHSFRRGI-VGFAGTAPSA-N 454.570 6.598 30 40 JKEB O=C1C(=Cc2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)C(=O)c2ccccc21 408993186 VBSJHTKZWCGIGC-UHFFFAOYSA-N 489.490 5.727 30 40 JKEB CC(C)Oc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2 409087178 AYSQYZFUPMVVPJ-BUIDJTJISA-N 474.670 7.689 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)c1C 409171619 BCTYNMHCTQKWBQ-WSDLNYQXSA-N 458.495 5.150 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCCOc2ccccc2)C1=O 409173287 IDPZRPCWTGMCRZ-LFVJCYFKSA-N 456.523 5.253 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccccc1F 409203036 UTVIATZUSOAJLN-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(Cl)cc1 409283901 ROIARZAKJRKEKR-UHFFFAOYSA-N 482.765 5.582 30 40 JKEB CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409406903 RNSVXURMSYZJFQ-UHFFFAOYSA-N 493.317 5.015 30 40 JKEB CCOc1ccc(-c2ccc(/C=N\n3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 1531095969 SGRGYVZJDNEJIP-DICXZTSXSA-N 494.389 5.997 30 40 JKEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1N1CCCC1 1531180296 WRTIWXLOBOLLTN-YSMPRRRNSA-N 467.411 5.247 30 40 JKEB COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OCc1ccccc1 2057220 LCNFSOHOFTZMHX-WJOKGBTCSA-N 461.561 7.101 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 2074403 IYYFAICGGVMCHI-DCFHFQCYSA-N 491.584 5.114 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3c(Cl)cccc3Cl)c2C#N)cc1 6246052 ITDPURQNDKPJRA-UHFFFAOYSA-N 491.443 8.203 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Br)c3)o2)S/C1=N\c1ccccc1 8400361 IBOYNAHOWKMFPE-HXEHVNBISA-N 487.806 6.986 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 8733544 YKCSMYQSYOJDTJ-NRFANRHFSA-N 467.949 5.019 30 40 JKEB N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)n(Cc2ccc(Cl)c(Cl)c2)c1=S 8768395 KLSDYIQWLCALRI-UHFFFAOYSA-N 465.380 7.917 30 40 JKEB Fc1cccc(Cl)c1CO/N=C(\c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 8782032 PFLJUXYOITWYHT-QHEDLNDHSA-N 493.203 7.620 30 40 JKEB COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 8857126 RVHYMIXRPKDFDK-YMTQKESJSA-N 470.352 6.455 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nnc1[C@@H]1COc2ccccc2O1 8896681 WHOICOLUQNEVGR-DEOSSOPVSA-N 484.581 5.374 30 40 JKEB O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1ccc(NC2=NCCCS2)cc1 9127194 HIXGEPRSBWFXHX-PKNBQFBNSA-N 457.382 7.054 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccco3)N4)c2C#N)C1 9305250 UQWMDFLVVXNLSS-UCMVZMLTSA-N 475.496 5.447 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3/S/C(=N\c4cccc(Cl)c4C)NC3=O)c2c1 9311698 OGNBGDWVIPDOBD-OEAKJJBVSA-N 466.990 6.491 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 9353193 PBDVGTIQKNAYEA-VWLOTQADSA-N 466.493 5.867 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)nnc1-c1ccoc1C 9778414 BOEHVHDWJVOEPA-OAQYLSRUSA-N 468.579 5.231 30 40 JKEB FC(F)(F)c1cnc(N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(Cl)c1 12562691 VHQNQFGNXBMLTE-WCMJOSRZSA-N 466.894 7.670 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3cccs3)sc2c1 13552668 TXKOPGHUVHGLTA-FQEVSTJZSA-N 480.998 6.357 30 40 JKEB Cc1ccc(C(=O)Oc2cccc([C@H]3Sc4ccccc4NC4=C3C(=O)CC(C)(C)C4)c2)cc1 14671933 WICCLTHMUXRCHH-HHHXNRCGSA-N 469.606 7.116 30 40 JKEB COc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 16215952 QWWPMVHVSOGJID-NJZRLIGZSA-N 456.549 6.932 30 40 JKEB O=C(O/N=C(/c1ccncc1)c1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1 16400131 DVGRTOOPKIPAFB-HKOYGPOVSA-N 450.119 5.760 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)cc2)s1 16741837 AAIDPKIQJKAWFE-SFHVURJKSA-N 451.891 5.029 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 20436412 KTEJLYAQYYVIEV-DEOSSOPVSA-N 485.024 5.295 30 40 JKEB C=C(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 28639016 SLJTWDNVZKIDAU-SLXZHUKPSA-N 454.695 7.298 30 40 JKEB biogenic,in-vitro C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(F)c1 33646035 GEPALCMNJSLFNX-UHFFFAOYSA-N 462.550 5.375 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1cccc(Cl)c1 59193814 WHXNTWSGFFHZSV-JFLMPSFJSA-N 477.973 6.446 30 40 JKEB N/C(=C\C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 100006924 IVYLNCUETJNNJU-AYRMWSDDSA-N 460.621 5.955 30 40 JKEB in-vitro N#Cc1c(SCc2ccc(Cl)cc2Cl)nsc1/C=C/Nc1ccc(Cl)cc1 100401491 NVDWPMZMIFLVOE-BQYQJAHWSA-N 452.819 7.350 30 40 JKEB O=C(/C=C/Nc1ccc(OC(F)(F)F)cc1)c1ccc(OCc2c(F)cccc2Cl)cc1 100418350 HMFMWHMPXGCJKR-OUKQBFOZSA-N 465.830 6.765 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(OC)c3)C2=O)cc1 100831005 VPPRLFJYPCLHLD-QJOMJCCJSA-N 455.645 6.840 30 40 JKEB CC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)cc1 101375004 STZOPTHJKBNLMB-RHANQZHGSA-N 474.626 6.903 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2ccc([C@@H](C)CC)cc2)c2nc3ccccc3nc12 102818272 NXXNDWYKSYXRHW-IBGZPJMESA-N 457.622 6.370 30 40 JKEB Cc1c(C2=CC[C@H](C)CC2)c2ccccn2c1/C(=N/S(=O)(=O)c1cccs1)c1ccccc1 102941251 DXNSUPQWXHQJRE-QJBTZEIISA-N 474.651 6.739 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=O)c1c(-c2ccccc2)noc1C 103001759 NMTANRLXQLXLKC-UHFFFAOYSA-N 454.699 8.641 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C/c1ccc2c(c1)OCO2 104082444 FSOHDXNWCISAQL-LKUDQCMESA-N 452.661 6.150 30 40 JKEB C=CCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OCC)c1 226329085 DTDGFDKSCGPQCM-UHFFFAOYSA-N 470.157 5.532 30 40 JKEB Cc1cccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)c1 253578979 ZAHWSEVUFOZRMG-DANIYATFSA-N 496.610 6.565 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@H]2CC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 257349714 QNSOCDXXOMBZGN-LHQVATKSSA-N 454.695 7.161 30 40 JKEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 408532588 OFLQPSMFGUEBRO-YINAVUDMSA-N 496.463 7.648 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 408596775 UNLNPIDLFPPQRM-MZJWZYIUSA-N 465.893 5.648 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408767394 WUTFSTJBJLKFRZ-WSDLNYQXSA-N 494.956 5.517 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)c1C 408817803 MDFMFCKLPODDBN-QFEZKATASA-N 455.558 6.337 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S1 408851874 GWOBPXMCKVMJJG-QFEZKATASA-N 490.003 6.991 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1 408859612 OFDQZYCBSWFBSK-JAIQZWGSSA-N 468.918 5.507 30 40 JKEB C=CCOc1cc(OC)ccc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 408885399 ZFSRSELUDIKOFB-UHFFFAOYSA-N 470.550 5.008 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCc1ccccc1C#N 408906106 ANIKBEZSGBXYNH-CACIESLVSA-N 497.620 6.468 30 40 JKEB O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1CCc1ccccc1 408911696 NUSDLZYJCCEYJD-HSHJPCDPSA-N 495.560 6.702 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccc(C)cc1 408914133 VOKORFUDLCUEMV-GHZVKXTHSA-N 457.382 7.186 30 40 JKEB Cc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1 408942442 QUJPVVAXNUBNKL-MZUPMHKCSA-N 470.616 8.151 30 40 JKEB Cc1cccc(COc2ccc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)cc2)c1 408977799 JZVDXGFCLHYTAW-ZCTHSVRISA-N 466.650 8.496 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2Cl)cc1 409045959 QIILNJUNQJCICI-IJFXDBOGSA-N 477.207 6.595 30 40 JKEB O=[N+]([O-])c1cccc(Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)c1 409076026 WRJABZQBYSZNDF-KKMKTNMSSA-N 483.406 5.971 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OC 409098467 QJZMUXKTKUPBFH-LSFURLLWSA-N 462.222 5.229 30 40 JKEB C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409111991 BDUQJNKTOZYDBG-UHFFFAOYSA-N 470.440 7.929 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)o1 409191197 DEZRYVLPUVSKQK-UHLYQKDGSA-N 486.593 6.670 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1cccc(Cl)c1 409209965 IUJLLVCOBQMBHK-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409213646 VFDXOCCMSKAFIH-AFUMVMLFSA-N 489.207 6.940 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409231351 CFJAEOCFGSDAHI-VXLYETTFSA-N 493.810 5.876 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(C)=O)cc2)o1 409312114 KBIFHRUPTONEGB-UHFFFAOYSA-N 478.346 5.456 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1cccc2ccccc12 409337690 YCKOVIVGZOOMQI-CUFUHGCBSA-N 486.618 6.692 30 40 JKEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(Br)cc1 409341198 DLIAFPQNKLMLQE-UHFFFAOYSA-N 487.357 5.058 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1cc2cc(Br)ccc2o1 409353883 UAJLHIXVWRNGSA-RHSMWYFYSA-N 489.439 5.427 30 40 JKEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccccc1F 409405784 VJQZLDVNLYLEBF-UHFFFAOYSA-N 479.511 5.672 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCc2ccccc2)c1 1531289697 UDOITSOPVHJFNR-GBYSFBBLSA-N 490.401 6.134 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl 688522 HUOKSJYYEFDRGI-AUUYWEPGSA-N 458.341 5.241 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F 2190922 XMUGIOXPYCYAQO-QMHKHESXSA-N 471.619 5.545 30 40 JKEB CC[C@@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 2745939 MFLKDGNQYJZFBW-LJQANCHMSA-N 490.658 5.882 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)cc1 3666025 VSSFZQWXOCEFRI-DEOSSOPVSA-N 458.602 5.538 30 40 JKEB CCN1C/C(=C/c2cn(CCC#N)nc2-c2ccccc2)c2nc3ccccc3c(C(=O)O)c2C1 8745015 PBAAYHCQEBUGAA-HKWRFOASSA-N 463.541 5.086 30 40 JKEB CCOCCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Br)c2)S/C1=N\c1ccccc1 9310823 DLBWNMCRKRYEAH-FWBDJVAPSA-N 481.799 5.449 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)cc1 9485615 YGJVGDVICIGHMC-YVNNLAQVSA-N 464.857 5.051 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1cccc(Cl)c1 9846298 HLZHNCFGCYIGQO-UOODYVSWSA-N 457.983 5.275 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 10059044 JFQWQUSCIWWPCN-FQEVSTJZSA-N 475.445 6.190 30 40 JKEB COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 10119064 CZFUVYDCVOWOPN-KVSWJAHQSA-N 484.210 7.012 30 40 JKEB COc1ccc(C(=O)/C=C(\CC(=O)c2ccc(I)cc2)c2ccccc2)cc1 12339454 KMOGCLXOHNMLBX-CAPFRKAQSA-N 482.317 5.839 30 40 JKEB COc1ccc(/C=N\n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1OCc1ccccc1 12465270 VOWSVAKPALKBJF-QRQIAZFYSA-N 472.614 6.375 30 40 JKEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3ccc(OC)cc3)=C2N2CCOCC2)cc1 12555166 AZSMZHVCCBUVDX-PLFVYNPXSA-N 472.633 5.410 30 40 JKEB O=C(O/C(=C1\CCC[C@H](Sc2ccccc2[N+](=O)[O-])C1=O)c1ccccc1)c1ccccc1 12599469 ZYQYSMCGCBPNAP-BJHAJFLLSA-N 459.523 6.077 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(Cl)cc2)c1 13131923 KUWUYCRBXSUNMO-VBKZILBWSA-N 474.870 5.375 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\CCc2ccccc2)c1 13286061 LCKMCIKCELRLSC-SCMILFJUSA-N 457.624 6.085 30 40 JKEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc(-c3ccccc3)c2CO1 13738986 ANWAGBHMLQISGA-UHFFFAOYSA-N 487.003 5.087 30 40 JKEB COc1cccc(-n2c(N/N=C/c3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 13809885 WDOCJPZVAHKCHO-RUMWWMSVSA-N 490.607 6.112 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)c2C#N)C1 14271497 HDWADXSHZPNEEE-LBPRGKRZSA-N 466.459 6.204 30 40 JKEB Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 16399529 XXVBARKISDAZOL-OOEWDAAOSA-N 476.779 6.940 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 20149925 SQNAYSBYKKBRIM-QHCPKHFHSA-N 466.965 5.396 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(Cl)cc2)cc1 22711038 WYPFKSVPRSWHNN-VLIAUNLRSA-N 474.870 5.375 30 40 JKEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1 22755930 MKOMSAVKRQJRPL-CVKSISIWSA-N 496.430 5.719 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 32789449 LWZORPWMIZNKAP-UHFFFAOYSA-N 470.623 5.977 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1 35164756 SLZMYPPVPHPBAH-VWLOTQADSA-N 493.604 5.465 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 35817478 BUPHCGUYSWBRJK-WHFJQLBOSA-N 493.987 5.772 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1 35973818 RJUQCBIBXYNAMX-KVYOAWSJSA-N 461.558 5.104 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2c(-c3ccco3)nc3ccc(Cl)cn23)c1 38170534 YBZISVMIPOBJDK-ODCIPOBUSA-N 461.659 5.375 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12 38555869 RMMPWNARLUDWQX-UFMRVQTOSA-N 465.678 5.707 30 40 JKEB Cc1cc(C)cc(C/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)c1 83308846 LJNUKINFMFISCR-UUYOSTAYSA-N 481.415 6.394 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\OCc2nc3ccccc3c(-c3ccccc3)c2C1=O 96319353 XVXDHGFCWUURCL-QFEZKATASA-N 453.494 5.682 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)ON=C2c3ccccc3-c3ccccc32)cc1 98001276 QWNSLRPMHOSQHJ-UHFFFAOYSA-N 455.598 7.796 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)Oc2cc(OC)ccc2C(=O)c2ccccc2)cc1 98002611 AYBWTSBSHGQGNN-UHFFFAOYSA-N 488.624 7.665 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1cccc(C(F)(F)F)c1 100149581 ONUXNLZWORUPKZ-WPWMEQJKSA-N 463.872 5.673 30 40 JKEB CCOc1ccccc1/N=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 100221229 RSOPWKZPYODCER-NVMPUMLXSA-N 477.007 8.614 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2 100813227 MHHUAJSPGNGTHD-WYMPLXKRSA-N 469.429 7.122 30 40 JKEB O=C1[C@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N1C1CCCCC1 100972901 BPZXCKKSXMHJCX-KFGJJWJMSA-N 493.448 5.143 30 40 JKEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 102169246 WOIPVHFXXNWFOB-IUKMQXEJSA-N 456.542 5.047 30 40 JKEB CCCCCCCCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 102818036 REUBNXJPUZOATK-UHFFFAOYSA-N 495.421 6.436 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 102884140 VMWGITFZTRXDSC-IUKMQXEJSA-N 482.605 6.663 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccccc3F)sc2c1 102892008 YLEJWKNBHPAXOI-YDJIHCHBSA-N 464.543 5.686 30 40 JKEB FC(F)Sc1ccc(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1 107894340 AHRHRVUEQXKCSN-UHFFFAOYSA-N 468.579 7.085 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(Br)c1OCc1ccccc1 149949284 WBPYYOINXFOJRQ-MZJWZYIUSA-N 481.415 6.599 30 40 JKEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccc(Cl)cc1Cl 169522833 ORIOTVONXICKAQ-WKULSOCRSA-N 496.394 6.129 30 40 JKEB C[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3\S/C(=N\c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21 208218680 NBOLHNRYOPNGTP-PTLUKLPTSA-N 490.673 5.479 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3ccc(/N=C/c4cccnc4Cl)cc3)c2C#N)C1 215722888 ZZLJVSQMLZYZQN-JBCPZZPVSA-N 481.046 6.274 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c1 408593083 OVTBZYPUYDLKAJ-UFFVCSGVSA-N 467.728 6.306 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(C)cc(C)c1 408597099 VTVZWOFAWHMXNH-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB CCn1c(N/N=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)nc2ccccc21 408692910 YFGRMEXDVQIGNK-JFLMPSFJSA-N 474.362 5.715 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc4ccccc34)c2-c2ccccc2)cc1 408730394 FYXFSMGLUASOQN-JWHWKPFMSA-N 462.596 9.024 30 40 JKEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(I)cc1 408779483 XHXQZZLNGLLQTH-CIAFOILYSA-N 460.275 5.053 30 40 JKEB COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(I)cc3)c2C)c1 408779985 PIJPHSYJSKDBPC-QRVIBDJDSA-N 458.299 5.236 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408810904 KAUQGGYDVVSWSE-OUDZGHPKSA-N 481.641 6.906 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)cc1 408908553 AKGMMVFUUCABRM-SOXURCFJSA-N 452.576 5.339 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OCC(C)C 408910727 HPFFGQFFECXJSZ-GIEPNVOJSA-N 478.658 6.975 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc(Br)c1O 408915690 ZKQMOZVDZQYHFD-GYOQDEGTSA-N 489.435 6.122 30 40 JKEB COCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C)cc2)S/C1=N\c1ccc(OC)cc1 408931672 OSXGJIJPMJTVQN-BGTPXQLESA-N 488.609 5.833 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)S/C1=N\c1ccc(OC)cc1 408934103 LGWSBRWQPMGYEH-KHHYFDFNSA-N 482.989 6.167 30 40 JKEB Cc1cc(/C=N\c2ccccc2I)c(C)n1-c1ccc2ncccc2c1 408964159 CBAGIGSTTRXMPY-QFEZKATASA-N 451.311 5.998 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4cccc(C)c4)c(Cl)c3)S2)cc1 408967390 VKUGDMYBPNOPRO-LPYMAVHISA-N 499.419 6.781 30 40 JKEB COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1 408985626 OBGBOUJSJFNFNB-UHFFFAOYSA-N 493.910 5.361 30 40 JKEB CCCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 409007730 QOMRMANZJYVTCB-CPNJWEJPSA-N 491.407 5.537 30 40 JKEB CCn1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409076785 CGMSUVXJOIVWSB-MELSTYLASA-N 483.681 7.877 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc4c(c3)OCO4)c2C(=O)NCc2ccco2)C1 409080614 LXSFUWFRMQNGCE-XGSJIYHZSA-N 464.587 5.901 30 40 JKEB COc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2 409092941 XZICQJYVKDTRGH-KRDLZBRLSA-N 481.061 7.564 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409121370 UXRUUHYPAYYIOI-UHFFFAOYSA-N 465.615 6.119 30 40 JKEB N#Cc1ccccc1COc1ccccc1C[C@@H]1SC(=O)N(Cc2ccc(Cl)cc2)C1=O 409143158 VJHRLICCOALPAI-QHCPKHFHSA-N 462.958 5.597 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1cccc(Cl)c1 409210160 FGPQREBYSMWBAB-ZMOGYAJESA-N 477.729 6.283 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=Nc4ccccc4)N(C[C@H]4CCCO4)C3=O)cc2)cc1 409227567 PYTNOFYGTCUKBY-XOJCRSORSA-N 486.662 6.929 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409284787 RQGAHBUOPGDSNX-UHFFFAOYSA-N 451.482 5.265 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(C)(C)C 409289151 FCUNROBPRMWOIR-UHFFFAOYSA-N 462.775 5.428 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)cc(C)c2)c1C 409325963 DSNCOSYDCRBVND-UHFFFAOYSA-N 491.433 6.018 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409349128 RIUHPJMEDBWQJH-UHFFFAOYSA-N 498.693 5.638 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(Br)cc1 409350546 UBZWPCSVYRLFRC-UHFFFAOYSA-N 477.815 5.102 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc2ccccc2c1 409354627 AIWWSZJHCNBIGA-UHFFFAOYSA-N 494.620 6.389 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(OCC)c1 1531339294 BOXMIJDJPVQNFK-WYMPLXKRSA-N 478.774 5.142 30 40 JKEB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C#N)c1C 995019 RLWAJCPBASPTIT-UHFFFAOYSA-N 455.539 5.881 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 2161833 DAXWTOSWJJMETL-FMCGGJTJSA-N 478.932 6.166 30 40 JKEB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 2755544 PHPILAHARGOXQT-UHFFFAOYSA-N 477.763 6.747 30 40 JKEB CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 2765334 ORLQMGMNKYAJBA-KOSHJBKYSA-N 486.033 5.731 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 3260809 RVRCWXRYPGRPQB-PKNBQFBNSA-N 488.956 5.321 30 40 JKEB CCOc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc(Cl)c1OC 3324853 IFCOQLRLMGERPQ-MDZDMXLPSA-N 488.993 5.144 30 40 JKEB Cc1cc(C2(c3cc(C)c(O)cc3C(C)C)OS(=O)(=O)c3ccccc32)c(C(C)C)cc1O 4795011 JVKOTDWNOGFTEN-UHFFFAOYSA-N 466.599 5.972 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](C)CC2=O)N1 6280946 VZCRFAARRUSFBF-JLCFBVMHSA-N 466.379 5.005 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 8426301 PXZVNRGCJCIWNG-QFIPXVFZSA-N 452.337 5.814 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(Br)cc2F)nnc1C1CCCCC1 8750343 GGVMAOYAWIIVRX-CYBMUJFWSA-N 467.408 5.533 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCCOc3ccc(Cl)cc3)c(OCC)c2)SC1=S 8958848 IBOLGRIHNYQQBH-JWGURIENSA-N 490.046 5.974 30 40 JKEB CCOC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1 9008239 BPHZGAXHRQHDJZ-XAYXJRQQSA-N 477.977 5.669 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)ccc1OCC(C)C 9019399 ZPODZWMCDCGPEM-HSZRJFAPSA-N 462.571 5.265 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2[C@H]2OC(=O)c3ccccc32)cc1 9312502 XAASOXOJJGCMOH-VMPREFPWSA-N 493.607 6.238 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H]1c1cccs1)c1ccccc1 9356946 RQACLRBIPJVCTE-LJQANCHMSA-N 491.619 5.675 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9359897 RQIXNEJKCOSJME-NIYFSFCBSA-N 499.611 5.173 30 40 JKEB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCC5)c3N2)cc1 12847754 RVLGBTZAZJAPMG-IEBWSBKVSA-N 487.507 5.226 30 40 JKEB COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC 13568603 QXAUUNMZTMCVMR-QWXGXRTQSA-N 462.571 5.753 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 13574079 QROYEHWERFFTOC-UHFFFAOYSA-N 467.506 6.168 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cc(CC=C)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O 15012945 MGQWKRXIGDCIQM-JCMHNJIXSA-N 451.519 5.201 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 20113774 VZJTZHOUQBRIEP-AABNTIBMSA-N 484.684 5.708 30 40 JKEB biogenic Cc1ccc(-c2nc(N/N=C/c3ccc(C(C)(C)C)cc3)sc2NC(=O)c2ccco2)cc1 27016023 GDKZZUMVLIIYQC-JVWAILMASA-N 458.587 6.707 30 40 JKEB CCC(=O)C1=C(c2ccc(C)c(C)c2)N(C(=O)CC)n2c(nnc2-c2ccc(Cl)cc2)S1 27300110 NTDHFOOBDSTULU-UHFFFAOYSA-N 466.994 5.544 30 40 JKEB C=CCc1cc(/C=N\Nc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OCc1ccc(Cl)cc1 28615368 OXFUGFALNQYWJF-VWDPFFEDSA-N 496.863 6.798 30 40 JKEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c1 32984238 QMRSPOWOVNQPOM-UHFFFAOYSA-N 467.930 5.166 30 40 JKEB Cc1ccc(-c2nnc(SC/C(O)=N/c3c(C(N)=O)sc(=S)n3-c3ccccc3)o2)cc1 54362781 QBJCCBGFXFXHNY-UHFFFAOYSA-N 483.600 5.106 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] 59239854 USMDBKMHVNOYJU-GOSISDBHSA-N 474.731 6.771 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)S2)cc1 96563595 WYJVNNRPLLDDJK-ONUIUJJFSA-N 450.563 6.619 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(OCC)cc1 97464928 QITKQHBDWNNRRZ-AULJNTNUSA-N 456.564 5.125 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102537942 MLWVGOZNWJYTHQ-IAMBOQNYSA-N 485.521 5.448 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102730949 YBTNNWRRABKBIV-MRJHHRETSA-N 452.894 5.052 30 40 JKEB Cc1ccc(C)c(/N=C2/S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccccc2Cl)c1 102962301 PGIKCJXUGGPYDC-YEPMHUSLSA-N 496.007 6.256 30 40 JKEB CCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530344 PBFFYNBAOSKDGF-AATRIKPKSA-N 452.201 7.107 30 40 JKEB O=C(C[C@H]1S/C(=N\c2cccnc2)N(C2CCCCC2)C1=O)Nc1ccc(Br)cc1 105798652 OJUAWIBNJUHFQJ-JEOADQEBSA-N 487.423 5.137 30 40 JKEB Cc1ccc(C(=O)O/N=C2\c3ccccc3/C(=N/OC(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 253565909 IIHJKKDDHIUILE-MSZUZGNFSA-N 488.543 6.223 30 40 JKEB CCCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408534322 VDEVEEPHDPFAIO-NDENLUEZSA-N 475.408 5.837 30 40 JKEB CCCCCCCCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 408538833 CHGCTXDRCCLWRO-UHFFFAOYSA-N 465.634 6.526 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])S2)cc1 408760420 YKRFISWPRWGPFA-OYKKKHCWSA-N 489.553 5.636 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(CC)cc4)NC3=O)c2C)cc1 408764627 SDBDZLUZOJQENC-UQQQWYQISA-N 457.599 6.113 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4C#N)c3)S2)cc1 408888237 UGPDBTRRUACTRJ-UUYOSTAYSA-N 456.483 5.459 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(Br)cc1 408959898 HTZAMDCUYHEWEX-QWKKMKHHSA-N 470.436 6.063 30 40 JKEB CCOC(=O)c1c(/N=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)sc2c1CCCC2 409063521 MCXCYTPKCUDUQA-NTFVMDSBSA-N 476.598 5.880 30 40 JKEB O=[N+]([O-])c1ccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409188521 ZWRMNOAPQUWZAZ-FMCGGJTJSA-N 490.151 6.449 30 40 JKEB CC(C)/N=C1\S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C(=O)N1C(C)C 409200628 JACQZYPIESDXOA-MZSOZYSHSA-N 469.610 6.380 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O 409233681 WAHGCBYIVKKNLW-WBLURPLBSA-N 483.637 6.490 30 40 JKEB CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3F)c2)S/C1=N/c1ccc(OC)cc1 409242424 UVJZQRWOQQOKMM-AOFZEWBLSA-N 462.546 6.037 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409279089 GPXVNWDABWCBON-UHFFFAOYSA-N 487.354 5.034 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OCC 409281256 KSAATBBOVXGZMH-UHFFFAOYSA-N 493.485 5.928 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1c2ccccc2cc2ccccc12 409284073 SWBSRQNLQWMKDO-UHFFFAOYSA-N 499.957 7.652 30 40 JKEB C#CCOc1c(CC=C)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409288324 GDAUUEHYNAFYPA-UHFFFAOYSA-N 489.531 5.441 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409302987 GECINNVEDRJSJA-UHFFFAOYSA-N 454.299 5.564 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409356227 FVEXJFZMBHRJKO-DEOSSOPVSA-N 491.661 5.247 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1Cl 409359633 PIKCMEJNVMBVAA-UHFFFAOYSA-N 467.809 5.647 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531242559 PESMONCBNHOBBW-SSGLAOATSA-N 490.401 6.273 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 2221462 MUUCZCYJQDJAMA-UHFFFAOYSA-N 456.999 5.551 30 40 JKEB Cc1cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(O)c(Br)c1C 3087365 CYMCZTHRZNYYFU-OPEKNORGSA-N 455.739 6.984 30 40 JKEB Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccccc2)cc1C 3252019 MIBLXEHNLWZKJR-UHFFFAOYSA-N 499.665 6.094 30 40 JKEB COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2Cl)C(=O)N1c1ccccc1OC 3346081 ZNABABDCOZORCG-AOKXBXCXSA-N 495.988 5.522 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3Cl)n2)cc1 8439987 GTCNJSURUISKNL-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB O=C1C[C@H](c2c(F)cccc2Cl)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 8781722 REORVZHIQLLKGH-SGANQWHYSA-N 453.344 7.112 30 40 JKEB COc1ccc2cc(C(=O)[C@@H](C)/C=N/OCc3c(Cl)cccc3Cl)ccc2c1Br 8856990 LBCQPLNIRIWKRJ-RCMPGLAHSA-N 495.200 6.939 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc(OC)c1OC 9130330 BJMOGRKMDBVXJT-RUZDIDTESA-N 476.573 5.265 30 40 JKEB COc1ccc(/C=N/OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC 9137020 OPJXCYCVWRRFDQ-OCSSWDANSA-N 481.508 5.492 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1OC 9495368 OQZWVPHQVLJGCK-INIZCTEOSA-N 477.615 5.383 30 40 JKEB CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 9850902 BPMGRHROUBYNQN-PQHDRGKASA-N 497.617 5.355 30 40 JKEB C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3cc(C)ccc3OC)c2c1 11866445 XMBHMHFJKAVUIT-UHFFFAOYSA-N 457.526 6.633 30 40 JKEB biogenic COc1ccc(C(=O)NC(Nc2sc3c(c2C#N)CCCCC3)(C(F)(F)F)C(F)(F)F)cc1 13775045 DBIHWZNKNZRDEQ-UHFFFAOYSA-N 491.457 5.560 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(OC)c2)SC1=S 13895526 BPGPNOCPRQDTAN-WOJGMQOQSA-N 494.407 5.563 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccs3)c2c1 15920441 SDPYQSHRDQXRFY-QHCPKHFHSA-N 476.529 5.198 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2ccc(F)cc2)cc1 18143561 KRFZFSDNGSZDHG-LGGPFLRQSA-N 482.555 6.145 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 19892763 QCZJTGCLIZURTA-FZBPCLLLSA-N 493.575 5.546 30 40 JKEB CCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 97997027 RJRXSXFOLLBIFZ-ZIADKAODSA-N 478.658 6.465 30 40 JKEB Cc1ccc(/N=C2/C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1Cl 100105796 MTUSXTQPPPJMIA-KDJFERLWSA-N 458.005 6.028 30 40 JKEB CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)C[C@H](c2ccccc2)CC1=O 100148059 QWBJVWAYXKNKIR-SFHVURJKSA-N 470.491 5.497 30 40 JKEB CCCCCCCCCCCCCCCCCCSC1=CC(=O)C(OC)=C(OC)C1=O 104184405 YLAUEFDMJMWULR-UHFFFAOYSA-N 452.701 7.521 30 40 JKEB CCN1c2cc(C)c(/C=C3\SC(=Nc4ccccc4)N(CCCOC)C3=O)cc2[C@H](C)CC1(C)C 260573808 ZXSRGROFORIVPE-QRDDBRQXSA-N 491.701 6.748 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 408739893 BNCAJRVSNLEDEA-ZDLGFXPLSA-N 494.197 6.908 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCc1ccccc1 408754346 JUXIXJKFOFISJX-JLPGSUDCSA-N 460.555 5.565 30 40 JKEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(OCc4ccccc4)cc3)o2)cc1C 408774422 WOZZSSIFAVRBAL-OCSSWDANSA-N 481.552 5.481 30 40 JKEB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccc(Cl)c(C(F)(F)F)c3)o2)cc1 408782381 GMCKWXPVHGLWCY-OPEKNORGSA-N 456.873 5.489 30 40 JKEB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC#N 408810238 PEKWYBOXHLJLRW-CZFFKGATSA-N 462.595 5.652 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S/C1=N\c1c(C)cccc1C 408906397 BHFCQVDCYQZKOM-FLNDSNKGSA-N 497.639 7.378 30 40 JKEB COc1cc(C)c(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1C(C)C 408912256 MPSOUZRYZLSDEW-KWUUABPOSA-N 470.638 7.552 30 40 JKEB Cc1c(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl 408931885 ROQVMASQOBKLJL-OCSSWDANSA-N 478.423 6.892 30 40 JKEB O=C(O)c1ccc(COc2ccc(Br)cc2/C=N\Nc2ccc(C(F)(F)F)cc2)cc1 408937446 QRCALZHIZOSRRA-PPDIBHTLSA-N 493.279 6.191 30 40 JKEB O=C(Cn1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccccc21)N1CCOCC1 408963554 ZXWMHJYBUCPYAJ-BIZUNTBRSA-N 481.640 5.719 30 40 JKEB C#CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br 409088693 GMDTUGHJXVITIF-PGMHBOJBSA-N 457.327 5.296 30 40 JKEB COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCc3ccccc3)C1=O)OCO2 409108464 WBOJQDSWABDIGV-APZKEAJMSA-N 458.539 5.271 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409216242 JBGJAYZSPZEVHX-LQKURTRISA-N 495.417 6.487 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409248626 HKUOQJUBIJULRX-JJIBRWJFSA-N 481.614 5.774 30 40 JKEB COc1cccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)c1 409277849 BGBIMZKUXJSSLP-UHFFFAOYSA-N 454.574 5.743 30 40 JKEB CC[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409295908 GKRNTNVQDGJYHS-SFHVURJKSA-N 497.551 5.886 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)Sc2ccccc21 409320176 CEFQFPWYKLOBHM-MTJSOVHGSA-N 457.776 7.011 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCc2cccc(F)c2)c1 1531303335 BQQRJEZFGSNFOU-RWPZCVJISA-N 494.364 5.712 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@H]12 2038218774 ODSSDTBFHAYYMD-UBTKIRBGSA-N 468.766 8.596 30 40 JKEB COc1cc(/C=C/C(=O)Nc2sc(=S)c3c(c2C#N)CCCC3)ccc1OCCC(C)C 1792341 JALVHFAPUBDKTI-PKNBQFBNSA-N 468.644 6.313 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccc(C)c(Cl)c3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2)cc1 2151267 UBCXOLSPNLRXTD-AREMUKBSSA-N 483.011 6.621 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 2151440 OCTXFIHRCFTHGT-SANMLTNESA-N 499.010 6.321 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OCC)cc3Cl)C(=O)N2CC)cc1 2165373 MKUUFMIRZDUYEZ-IAUUDGPGSA-N 460.983 5.770 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2210484 MVBGRRXDEMIKJV-LJQANCHMSA-N 450.903 5.218 30 40 JKEB COc1ccccc1OCCOc1ccc(Cl)cc1/C=N/NC(=S)Nc1ccccc1 2844702 YWUQWVZBFMGZBW-PCLIKHOPSA-N 455.967 5.127 30 40 JKEB N#C[C@@H](c1ccccc1)c1ccc(C(c2ccccc2)(c2ccccc2)[C@H](C#N)c2ccccc2)cc1 5028405 CLXSETZJRYVHQA-SZAHLOSFSA-N 474.607 7.984 30 40 JKEB CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c(N)c3cc2C1 8416882 XTONUAIYVAXHNC-GDBMZVCRSA-N 492.714 6.730 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 8441507 GYAHSVUCCLNNNF-QFIPXVFZSA-N 496.788 5.924 30 40 JKEB N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)C12CC3CC(CC(C3)C1)C2 8965441 MODLNRVKBLUVAX-UHFFFAOYSA-N 482.624 7.304 30 40 JKEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9045837 ZZZHSTLXPIKQIS-QFIPXVFZSA-N 484.533 5.174 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 9046312 ITGBIMWMAKLRQV-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB C=CCN(C(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1)C1CCCCC1 9053227 BAYNPKVURNHKKP-UHFFFAOYSA-N 477.557 5.203 30 40 JKEB biogenic COc1cc(/C=C2/S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 9087429 LFBMBXPCPHNETN-ZVHZXABRSA-N 489.553 5.691 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)Nc1cccc(C(F)(F)F)c1 9232239 CYNYYMKHPOPQKL-UHFFFAOYSA-N 481.426 6.178 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 9370548 KQHHCHLZAOGSKI-HXUWFJFHSA-N 486.377 5.536 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 9379954 SAWIKWYFPUVLCW-OAQYLSRUSA-N 460.942 6.041 30 40 JKEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)n(Cc2ccco2)c1C 9644238 OQJPRBQLPXNDJU-OAQYLSRUSA-N 459.575 5.003 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)c(OC)c1OC 13567925 KUCNRSOYRSLKTJ-INIZCTEOSA-N 455.938 5.202 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc2ccccc2c1 14134226 LOBCCUGSBAMRRX-UHFFFAOYSA-N 486.641 6.359 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccccc1)[C@@H]2c1ccc(F)cc1 15826234 XYCJVQMEGKRVHY-AREMUKBSSA-N 455.533 6.674 30 40 JKEB COc1ccccc1-n1s/c(=N/OC(=O)c2sc3ccccc3c2Cl)sc1=S 17110529 CBUMZXDSQCEHBF-LVZFUZTISA-N 467.018 5.879 30 40 JKEB Cc1ccc(/N=C(Sc2ccccc2)/C(=N\c2ccc(C)cc2)Sc2ccccc2)cc1 17154906 JTSXIYNFNRTYRZ-JOKXDOCYSA-N 452.648 8.648 30 40 JKEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2ccc(Br)cc2)o1 19708345 QMUJTUVZHNJGRA-UHFFFAOYSA-N 498.373 5.402 30 40 JKEB Clc1ccc(-c2sc(N/N=C/c3ccccc3OCc3ccccc3)nc2-c2ccccc2)cc1 20423875 DJMJZUCRNRYGRE-ZCTHSVRISA-N 496.035 8.156 30 40 JKEB O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Br)ccc2O)c(Cl)c1 38160919 FDUBUYUAOCGVTP-BHGWPJFGSA-N 455.695 5.359 30 40 JKEB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3cccc(C#N)c3)c(=O)c12 67260439 WPYNTUDDIMGTAB-UHFFFAOYSA-N 459.918 5.057 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC)CC[C@]4(C)[C@H]3CC[C@]12C 70692202 RYQULPXHTIMWNN-JPBOBPJZSA-N 456.755 9.028 30 40 JKEB biogenic 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 95936525 URHQNWRPERDLCK-BHFXHQJYSA-N 484.721 6.501 30 40 JKEB CC1(C)[C@H](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 100043043 MPDGHEJMBKOTSU-CMZPMQISSA-N 470.694 6.413 30 40 JKEB biogenic,in-vitro N=c1nc(Sc2ccc(/C=N/c3ccc4c(c3)oc3ccccc34)cc2[N+](=O)[O-])ss1 100474766 LBAUEGUHNPKCEA-KJKJOJNUSA-N 464.553 6.393 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 101294479 XNYJHIDKSMVMRK-AYWGPLOBSA-N 486.549 5.643 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1 102735514 LDLXJWGSSYBZGH-MRJHHRETSA-N 462.502 5.526 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 102884517 KYUYANCDKHEPSQ-JBCNATCCSA-N 476.941 5.585 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)ccc1OCc1ccccc1 102931932 BELHBODEPXXODN-TXTDGAROSA-N 490.559 5.591 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1OCC 103701257 NZVXUUHYXVRDSK-IJNUXEFVSA-N 495.044 6.687 30 40 JKEB Cc1cccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)c1 103755986 ZAHWSEVUFOZRMG-NWBYOMMBSA-N 496.610 6.565 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C/c4c(O)c(C(C)(C)C)cc5oc6c(c45)CCCC6)cc3)sc2c1 103767742 WHEMLWRIARLKEJ-VTNSRFBWSA-N 494.660 8.650 30 40 JKEB C=CCOc1ccc(/C=C2/CC(C#N)(c3ccccc3)C/C(=C/c3ccc(OCC=C)cc3)C2=O)cc1 108119340 PXNYSAQWSKELQN-IUWSMASESA-N 487.599 7.108 30 40 JKEB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C\c1cc([N+](=O)[O-])ccc1O 118918351 COCUESNLFPKATM-YTTDBCAMSA-N 454.611 5.883 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2CC)cc1 252634199 WKYJRAZPLQQJQD-OUCYFQBSSA-N 494.354 5.019 30 40 JKEB CC(=O)[C@]12O[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)CC[C@]1(O)C(=O)C(C)=C2C 257621539 XJXVHMRPDRDXEA-ZDFQMLEYSA-N 462.715 6.973 30 40 JKEB biogenic,in-vitro O=C(COc1ccc(Cl)cc1/C=C1\SC(=Nc2ccccc2)NC1=O)Nc1ccc(Cl)cc1 408532901 WRWIPAZSBVGRII-BKUYFWCQSA-N 498.391 5.903 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccn4)o3)c2C#N)C1 408581132 GJUNUXWFLBCLAA-CQSZACIVSA-N 467.620 5.337 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(Cl)cc1Cl 408593634 QSJMQVBIWBEZAS-BRJLIKDPSA-N 461.301 6.040 30 40 JKEB O=C1NC(=Nc2ccc(Br)c(Cl)c2)S/C1=C\c1cccn1-c1ccc(Cl)cc1 408808146 DLWFRHQLCDQKAE-WQRHYEAKSA-N 493.213 6.438 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 408846624 QVDIMVWQRXSNLB-ZDLGFXPLSA-N 488.294 5.648 30 40 JKEB COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1Cl 408867132 IXESMDUBJALIRH-KIBLKLHPSA-N 480.735 5.254 30 40 JKEB Cc1cc(C)cc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)c1 408947151 ZQRGQEYRBPKURH-DCEPVZGTSA-N 484.643 8.460 30 40 JKEB C#CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 409048315 SKXHTJXPXZFOFW-UHFFFAOYSA-N 486.439 6.321 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OCC 409057819 WRSRHFLTFBGJQM-UYRXBGFRSA-N 488.359 5.109 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2cccn2-c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 409082870 TYPBRVWFRYQCCA-DICXZTSXSA-N 474.542 5.599 30 40 JKEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OC(C)=O 409290177 REQVIEFXEDDTMQ-UHFFFAOYSA-N 487.899 5.279 30 40 JKEB Cc1cc(N2CCCC2)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409308451 XISVIAOQGGNQTL-UHFFFAOYSA-N 476.502 5.873 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccnc2)c1C 409309620 JWDLSSNSVZXKLS-UHFFFAOYSA-N 478.394 5.186 30 40 JKEB C#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1OC 409320581 BZBODIHQPIMQBO-UHFFFAOYSA-N 494.389 5.110 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC 409328039 YHSPHNCYAPKLKU-UHFFFAOYSA-N 493.199 5.155 30 40 JKEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(Cl)cc1Cl 409346117 MKDRIKNNXUAVGE-UHFFFAOYSA-N 484.339 5.269 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccccc1F 409372525 ZNTGRISMJOQWRS-MUXKCCDJSA-N 470.928 5.754 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)o2)c1 409382674 NFRAVRNITZZKEY-MUFRIFMGSA-N 466.449 6.859 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)c(OC)c1 1531303337 CDSUJJLXHBEXCK-KSXCTLEASA-N 486.410 5.570 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2C)[C@H](C)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037875139 JWJJLDQIVURDLD-HGXGVQFASA-N 485.064 7.544 30 40 JKEB COc1cc(C(=O)Nc2sc(C(=O)Nc3cccc(C)c3C)c(C)c2C#N)cc(OC)c1OC 871512 ZEPBQXWTHKVGBT-UHFFFAOYSA-N 479.558 5.075 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(C)cc2)cc1 1409565 DOOHCHITPZTKBT-MNNSJKJDSA-N 452.554 5.924 30 40 JKEB Oc1c(I)cc2oc3c(c2c1/C=N/c1ccc(Br)cc1)CCCC3 1843496 RDMUJIBZNTZMJQ-LSHDLFTRSA-N 496.142 6.135 30 40 JKEB O=C1/C(=C/c2cc3c(cc2Br)OCO3)S/C(=N\c2ccccc2)N1c1ccccc1 2076881 OJHCFIMMXODOPQ-XHOZKXSISA-N 479.355 5.986 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C 2111104 YGPLEZQXIYILAC-MHZLTWQESA-N 494.031 6.375 30 40 JKEB O=S(=O)(Nc1cnc2ccccc2n1)c1ccc(/N=C(\O)c2ccc(Oc3ccccc3)cc2)cc1 3256476 HKYCJZNYVDZVHI-UHFFFAOYSA-N 496.548 5.859 30 40 JKEB COc1cc(/C=N/OCC(=O)N[C@H]2CCCc3ccccc32)ccc1OCc1ccc(Cl)cc1 3302864 QBZNXLXFLZVFBS-KVUWKNAUSA-N 478.976 5.472 30 40 JKEB C/C(CCc1oc2ccc(C)cc2c1-c1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4293260 JDHAKRLPWALQGM-YZSQISJMSA-N 458.474 6.645 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(C)cc1 8437406 PPDJPXSHEHYVDM-RUZDIDTESA-N 451.522 5.315 30 40 JKEB COC(=O)c1ccc(Cl)c(-c2ccc(/C=C3\S/C(=N\c4ccc(OC)cc4)NC3=O)o2)c1 8437485 CDBJNXMFXVXYMF-NDENLUEZSA-N 468.918 5.287 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8894606 ACTIUFIHJKSJOL-HSZRJFAPSA-N 488.634 6.827 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1O 8984348 NBFRMKPIGMFNDX-OPEKNORGSA-N 467.319 6.045 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 9076274 FIDVSCXGERRITE-WNMDNWPKSA-N 483.634 5.635 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2cccc(F)c2)cc1 9273066 QSENQZLEFIHMDS-LGGPFLRQSA-N 482.555 6.145 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9311880 SUVYPAIOLOSCEU-XHCCPWGMSA-N 481.548 5.353 30 40 JKEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)cc1 9576383 XGOQPMVFHINIEE-NHDPSOOVSA-N 477.321 5.386 30 40 JKEB CCOC(=O)c1c(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2 12603700 WPCXELILVGFURC-UHFFFAOYSA-N 468.600 5.051 30 40 JKEB COc1cccc(NC(=O)[C@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)c1 12629419 OWPIOLJQHRLFFL-MLNTVTBVSA-N 473.598 5.288 30 40 JKEB COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/c3cccc(OC)c3)C(C)(C)Nc3ccccc32)S1 13476600 NCVBGISJHWYKQA-QLYXXIJNSA-N 496.610 5.378 30 40 JKEB C=CCN(CC=C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 14358047 WINAVZYYCCJSDK-CCEZHUSRSA-N 467.525 5.043 30 40 JKEB C=CCn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 14408353 NEZLSMGYYMDGBN-XKDHVQBQSA-N 457.533 5.053 30 40 JKEB C=CCSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S 15226422 AISXBMLPUUKADH-HMMYKYKNSA-N 495.651 5.255 30 40 JKEB Cc1cccc(NC(=O)[C@@]23CC[C@@](C)(/C(=N/OC(=O)c4ccc(Cl)cc4Cl)C2)C3(C)C)c1 16712956 ULFRGIUWAHWEPD-QRIPFGBTSA-N 473.400 6.670 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(O)nc(SCc3ccccc3Cl)nc1N2 17177780 YCSSQHDQQPVPDA-LJQANCHMSA-N 465.962 5.398 30 40 JKEB Cc1cc(/N=C/c2cc(Br)cc(C)c2O)ccc1NC(=O)c1cc2ccccc2o1 32114541 ZGBGVYBALUKFSH-LGJNPRDNSA-N 463.331 6.521 30 40 JKEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(Cc5ccccc5)CC4)o3)o2)cc1 32999856 YGMMFWNUMOZDQV-UHFFFAOYSA-N 469.541 5.853 30 40 JKEB O=C1/C(=C\c2cccc3ccccc23)CN(Cc2ccccc2)C/C1=C/c1cccc2ccccc12 33364809 PWFFCYOZVZXQKT-LONJPSTNSA-N 465.596 7.545 30 40 JKEB CO/N=C1/CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(OC)nc1 33890784 UCPMLMXUAJTBQZ-XHPQRKPJSA-N 454.368 5.633 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)cc1 59418361 GJPXGIUJHPUCLG-MTDXEUNCSA-N 497.559 5.098 30 40 JKEB C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1ccccc1OCc1ccccc1 59514542 HSAWMCCRZPKWGX-TWKHWXDSSA-N 487.567 6.384 30 40 JKEB OCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681781 OCVCPUQNCRNBAZ-CSKARUKUSA-N 488.328 7.395 30 40 JKEB O=C(Nc1c(Cl)cc(Cl)cc1Cl)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 100545987 PHECZQIOXLGUBC-LLVKDONJSA-N 470.502 5.780 30 40 JKEB CCN1C(=O)/C(=C/c2cc(OC)c3c(c2)OCO3)S/C1=N/c1ccc(N2CCCCC2)cc1 102144007 NEDPELXXHZVYFB-INCSMEFSSA-N 465.575 5.038 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 102528414 SQYKPFLCUYRONJ-CJJGVWJISA-N 496.519 5.800 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@H]3c3cccs3)sc2c1 102702736 SUBLYHJHJQVLLX-JBCNATCCSA-N 492.578 5.310 30 40 JKEB CCCCCCCCn1c(SCC(=O)NC(=O)NC(C)C)nnc1-c1ccc(Cl)cc1 103124596 WIVAWHMBUBFHAD-UHFFFAOYSA-N 466.051 5.285 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)O 238735410 SITSHJMXTJRDSK-NXBPIFLZSA-N 458.727 7.790 30 40 JKEB biogenic,in-vitro COc1cc(Br)c(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC 408528327 DPPPZWSCSZZBND-PXNMLYILSA-N 453.745 5.011 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 408673774 VBUXZWCTOSVWOW-UHFFFAOYSA-N 454.611 6.816 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(I)c1OCc1ccccc1 408691693 MCYRRMKVUVTVNE-SDNWHVSQSA-N 498.360 6.473 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 408737166 AANHKLGQQPJXPR-XKZIYDEJSA-N 479.945 6.027 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1Cl 408738003 HQPMYMAXMWKCLR-MSXFZWOLSA-N 475.976 6.682 30 40 JKEB C#CCOc1c(Cl)cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OCC 408816958 UVBBHPSPTZWUNH-NDEPHWFRSA-N 486.011 7.213 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(C)ccc2OC)NC1=O 408877474 RUNZQQFBFXPRGO-UNOMPAQXSA-N 459.365 5.223 30 40 JKEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1cccc2ccccc12 408889944 LNOCMZNUNGNYRU-WPWMEQJKSA-N 460.555 5.048 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(Br)o2)S/C1=N\c1ccccc1 408912466 QMMIGWMJBZHXOC-NXFPTINWSA-N 453.361 6.407 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OCC 408921382 MZPVJBRYFQOWSB-UHFFFAOYSA-N 465.634 6.190 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1CC 408929547 KUFRIUSXNZUJCW-GXBBLNCVSA-N 453.366 6.024 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1 408950490 FNNGJPVKOIXDJA-UYRXBGFRSA-N 454.349 5.140 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OCC#N 409013339 UOEYXNHZVDYDRN-BWMNNAECSA-N 492.782 5.247 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 409085194 YNCJHJUCHWZYBS-YVLHZVERSA-N 458.728 6.570 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)C1=O 409136475 ZDZTYCMJXFJNGS-FYJGNVAPSA-N 497.776 5.913 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1ccc(F)cc1 409212372 QQKYQTZPCBUKQR-VULFUBBASA-N 489.328 6.467 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409217418 ULZQKCVDBPMYNG-ISHFRVPGSA-N 477.001 6.156 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OCC 409275031 HJKRWJRQXPSYFB-UHFFFAOYSA-N 481.474 5.762 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)cc2C)cc1C(C)C 409277955 CCNIHHSLIHRLBJ-UHFFFAOYSA-N 469.585 6.093 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1OCc1ccccc1Cl 409294626 BMNWLYMIXBPHAN-UHFFFAOYSA-N 471.988 6.559 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1O 409301947 DOHQHISXWAZOJD-UHFFFAOYSA-N 451.482 5.135 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C)c(C)c1 409326592 MDWGOGBFTMSFCC-MRXNPFEDSA-N 477.406 5.962 30 40 JKEB C=C(CC[C@H](O)C(C)(C)OC)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 2332242320 AYXYXPOOWULLBO-MEHWUFEJSA-N 474.770 7.155 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 781271 LEDDDFCOFVEANL-UPCLLVRISA-N 475.566 5.088 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C2\C(=O)Nc3ccc(F)cc32)C(=O)N1c1c(C)cccc1C 2073654 VAOWXDZBUIJABM-MPEULTDOSA-N 471.557 6.190 30 40 JKEB N#Cc1ccc(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)cc1 3260761 CAYYUDCJTBBVMI-BUHFOSPRSA-N 450.454 5.076 30 40 JKEB Cc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c(C)c1 8396560 BFVIEHJCNXNPEW-OLFWJLLRSA-N 451.555 5.646 30 40 JKEB CC(C)(C)c1ccc(CSc2nc(-c3ccc(C(C)(C)C)cc3)c3c(c2C#N)CCC3)cc1 8782163 BTSNQFYWOWCHCZ-UHFFFAOYSA-N 454.683 7.996 30 40 JKEB Cc1sc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(C#N)c1C 8831553 BDOBDKZMMDSZAW-UHFFFAOYSA-N 450.372 5.930 30 40 JKEB COc1cc(OC)cc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 8926207 GXOKDNKZGJKLEZ-PFBJBMPXSA-N 479.511 5.127 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9046351 CSCHHWJIYKFXSC-QFIPXVFZSA-N 488.590 6.014 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 9065466 QUEWHXFEFAPEIN-UKILVPOCSA-N 495.804 6.910 30 40 JKEB CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 9280130 FVTGYWXRXWBJCS-PXLXIMEGSA-N 477.969 6.676 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424042 LOTRVKOGJVJPKW-PIIWDFAUSA-N 481.592 5.954 30 40 JKEB C=CCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC 10119132 GGOOEXSDPCWOJG-YDZHTSKRSA-N 470.738 5.032 30 40 JKEB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N\c3ccccc3C)c3ccccc32)cc1 12463023 YWJVRXGSOSEGBL-ZANVMTKOSA-N 498.582 5.957 30 40 JKEB 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]3C/C(=N\O)[C@]2(O)C1 13423861 QGVHVXRQEBXHEC-IBSDBONISA-N 475.714 6.594 30 40 JKEB biogenic,in-vitro C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(Br)cc1 14081373 SMOPQLCBZDKAHL-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Br)cc1 14081376 WTFNCEXUXXWJPY-UHFFFAOYSA-N 498.233 5.931 30 40 JKEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 15953590 VGITXYOIOWWGEO-CYPWOGTMSA-N 478.697 6.941 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)NCCc2c[nH]c3ccccc23)n1 15978598 UWKOCCKCVRXQLY-UHFFFAOYSA-N 496.402 5.714 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc3ccccc23)nc1-c1ccc(F)cc1)c1ccccc1 16751636 UIAGNTCJXZPXEZ-STBIYBPSSA-N 466.541 6.801 30 40 JKEB COc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 21722839 PUXWOMLDHPXIIE-DEOSSOPVSA-N 466.584 5.126 30 40 JKEB CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(C)cc2S(=O)(=O)O)cc1 22005933 UYIJEHYOZDFXAO-UHFFFAOYSA-O 479.666 5.509 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 22611931 ILBFQLYDJKWIBY-KMRXNPHXSA-N 471.597 5.933 30 40 JKEB N#Cc1c(/N=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)sc2c1CCCC2 32116848 WEOIZPSSHSZDCO-DHRITJCHSA-N 453.976 6.962 30 40 JKEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 34689031 ADJHSVDUIXZDBE-BRJLIKDPSA-N 452.407 5.127 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)CCCC3 59433776 CXOZMTOWEJRUBW-YSURURNPSA-N 454.895 5.041 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)c(C)c1 59461300 GYDNTYJMUFBFBL-KKMKTNMSSA-N 496.057 7.062 30 40 JKEB Cc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)cc2)cc1 59484237 HVWDKWDKNZQCME-AJBULDERSA-N 475.617 7.811 30 40 JKEB COc1ccc(Cl)cc1/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 59679346 GYXMEBYEHJXDQK-LSHDLFTRSA-N 457.176 7.259 30 40 JKEB CN(C)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc1 59720500 YIQNYPUALAHNKA-ZXAKHJNPSA-N 494.104 7.621 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1F 83299337 LCMPADGTZXHKSD-MXAYSNPKSA-N 488.313 5.920 30 40 JKEB O=S(=O)(Nc1ccc(F)cc1C(F)(F)F)c1cc(Br)cc(C(F)(F)F)c1 98073028 RVAZSAOQCLMGER-UHFFFAOYSA-N 466.172 5.427 30 40 JKEB COc1cc(/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)ccc1NC(=O)c1ccco1 100384326 AKSXSSDSUDIXKJ-KCSSXMTESA-N 494.522 7.162 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Br)c2)cc1 101100181 ZIELOSONNMEHMJ-LFVOPCPISA-N 483.387 5.457 30 40 JKEB CCCCCCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 102568334 PIVQJWRAFJHWIU-UHFFFAOYSA-N 454.836 6.750 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1 102713497 ZZUHVWKGPHOVKA-NXLSWJSLSA-N 477.582 5.094 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)c1 102718525 HGSXLKSAALGUIY-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102881556 LJRKWLFCSXAOTC-HFEWCJDKSA-N 474.969 6.193 30 40 JKEB CCCCCCCCCCCCCCCCCC[n+]1cn(C)cc1C[C@H]1COC(=O)[C@H]1CC 104167984 ZRCFGAHXKPBART-XCZPVHLTSA-N 461.755 7.316 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 109593882 LOMDUGFEWJLNOE-NCELDCMTSA-N 483.699 7.403 30 40 JKEB CCOc1cccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c1 408530684 KCCXPFHEWQHQLK-YTFPPIDOSA-N 469.393 7.201 30 40 JKEB COc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O 408532670 ONIRUDKQZMKMKE-SCLYKGHXSA-N 489.811 7.464 30 40 JKEB C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OCC 408571563 OZRAYONXVUDUII-OAQYLSRUSA-N 488.997 5.611 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1c(Cl)cccc1Cl 408595103 KNHRTMFYKLYCLF-UHFFFAOYSA-N 499.423 6.234 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408622801 RHWDTDKSBPRBNV-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB C=CCn1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)c2ccccc21 408634025 RCEGHZIHFHKTTC-MTJSOVHGSA-N 463.515 5.112 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1 408753798 NXFNXMSZNSLQMF-DHDCSXOGSA-N 482.197 5.371 30 40 JKEB CCOc1cc(/C=N/c2sc(C)c(C)c2C#N)cc(Cl)c1OCc1ccc(Cl)cc1 408816573 UDCKLZHECWFROH-KKMKTNMSSA-N 459.398 7.272 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1ccc([N+](=O)[O-])cc1 408853050 PKNHAKCJVJNINO-RHANQZHGSA-N 498.608 6.946 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1OCc1cccc2ccccc12 408889962 LUTURKDRDGIGAI-UQQQWYQISA-N 466.562 6.319 30 40 JKEB Clc1ccc(-c2ccc(/C=N\c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1Cl 408915555 XQODUWPZFAXYET-UHBFCERESA-N 450.409 8.472 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCc1cccc(C)c1 408930745 BMAAZMDEOXGAFO-OGLMXYFKSA-N 495.417 5.932 30 40 JKEB C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)c1 408939377 RZKWNBFVGZPXMO-KQWNVCNZSA-N 488.927 5.150 30 40 JKEB Cc1cccc(C)c1N=C1S/C(=C\c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)C(=O)N1C 408966710 NBGKIRFWPNCSDK-LGSKZASQSA-N 471.670 7.242 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4C)cc3)S2)c(C)c1 409007348 NZJKOKIWUWTCEF-BUVRLJJBSA-N 471.582 5.521 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccccc1OCc1ccc(Br)cc1 409042504 XVNDLNIRNVWBER-WMDMUMDLSA-N 473.186 5.742 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(Cl)c1OC 409077898 BCQUNDBZYDEHTB-WKIKZPBSSA-N 472.994 5.961 30 40 JKEB O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S/C(=N\c2ccccc2)N1c1ccccc1 409078896 DUYCTHNWTQPDJU-BOTKPODPSA-N 497.019 7.728 30 40 JKEB COc1ccc2[nH]c(-c3ccccc3)c(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c2c1 409091472 QSUJUYWXGQSMEY-HMNPYCRMSA-N 467.638 7.678 30 40 JKEB Cc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccccc2)cc1 409124551 AWTUAHKKCLZFDK-UHFFFAOYSA-N 459.505 5.473 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccccc1Cl 409215036 ZWFNUTOVZQONOA-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1cccc2ccccc12 409215511 AFBUWBZUHMUJLA-KKUKGBFASA-N 474.626 6.517 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl)c1ccc(Cl)cc1 409217642 RCKSFZABKUFYBQ-OGLMXYFKSA-N 498.387 7.304 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1 409224646 LMJXCEKGAXOWOF-AFUMVMLFSA-N 453.882 5.415 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C2CCCCC2)c1C 409326133 HDWKWNRGFGJLDV-UHFFFAOYSA-N 483.454 6.307 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C2=O)s1 409333038 BACUIOPMMVIMEP-ANFUGJHOSA-N 455.992 5.751 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)C2=O)s1 409337699 YKAAEIMAIFOSFX-VHRZHEQLSA-N 466.544 5.006 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409362144 SATJJRLIUPUWCZ-HXUWFJFHSA-N 475.445 6.190 30 40 JKEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCCC1 1531180529 NUTCWFMNUNPUKY-DICXZTSXSA-N 483.454 6.262 30 40 JKEB CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1 714174 BTUMBJIQOVTNST-GOSISDBHSA-N 462.493 5.111 30 40 JKEB COc1cccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1 718262 DYSRQKPJDLJHSR-URAOTHONSA-N 496.563 5.461 30 40 JKEB COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)c1 1080206 DNIRJUSENHPUBD-ADXZGYQBSA-N 462.549 6.210 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414748 MDGQZCWRNNJXNC-HHHXNRCGSA-N 482.555 6.251 30 40 JKEB C=C(C)Cn1c(SCc2cccc(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2240536 SIIGLHFJQFKWSN-UHFFFAOYSA-N 456.655 6.845 30 40 JKEB CCCCCCCCn1c(N)c(S(=O)(=O)c2cccc(C)c2)c2nc3ccccc3nc21 2404445 MWOZHHXNIMOMDI-UHFFFAOYSA-N 450.608 5.668 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC)C2=O)c(C)c1 2520546 SDQOJPBUUKBRQD-JCMHNJIXSA-N 461.612 5.634 30 40 JKEB COc1ccccc1OCc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 2793602 UMHGJOJQLPHDOQ-HXUWFJFHSA-N 474.626 6.611 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O 3195331 VZBUUKKDJOBNEV-UHFFFAOYSA-N 457.570 6.938 30 40 JKEB Cc1cccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)c1 4089330 VRJCTZHIFQKKND-SCMILFJUSA-N 457.624 6.212 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 5221176 LHVOTBCQBLBMAB-BGSBSSCUSA-N 482.705 6.709 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1 6600626 HEVNDYCKXKXFJW-HZHRSRAPSA-N 464.974 6.209 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(C(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 8791814 CAIKSEUMFQRVOL-QHCPKHFHSA-N 457.614 6.467 30 40 JKEB biogenic CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8818405 HKZNNBUAIMSYCL-AREMUKBSSA-N 470.569 5.771 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820793 VPUPZZHTHXLYDC-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB CCCCOc1ccc(C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3o2)cc1 8915604 XILJKYVKCIYNTG-QQTULTPQSA-N 453.582 7.728 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9282344 VDFRNHZRLXFZOW-VWLOTQADSA-N 472.541 5.046 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCCOc3ccccc3)c(OC)c2)SC1=S 9425624 AOKLOUCHZOUJSY-HKWRFOASSA-N 476.019 5.584 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1 9507451 LDKQLBZGXZSEFJ-AREMUKBSSA-N 471.553 5.107 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1 9730351 YOPFNTBQHFAIRR-LSDHHAIUSA-N 461.418 5.796 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)cc1 9968636 VBSARBPPMGRIJZ-YJIIWGRFSA-N 468.553 5.497 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(Nc3ccc(C)cc3)n2)cc1 12285271 WXDZZHCPBRUSNI-MFKUBSTISA-N 454.494 5.330 30 40 JKEB CC/N=C1\S/C(=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C(=O)N1CC 12465448 RSBVBIMDUDVMFI-KHHYFDFNSA-N 495.442 6.493 30 40 JKEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2Cc2ccco2)cc1 12614137 VMFPHKCYPXVXJY-RIACQAHJSA-N 477.586 5.456 30 40 JKEB C=CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nnc1-c1ccc(C(C)(C)C)cc1 12939420 ZNKXITLBFZFQFM-UHFFFAOYSA-N 494.661 5.197 30 40 JKEB CC[C@H](C)Oc1c(Br)cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)cc1OC 14008666 RLUJRNBOZPDHER-BXUJETTOSA-N 475.408 5.835 30 40 JKEB COc1ccc([C@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)c2cccc([N+](=O)[O-])c2Cl)cc1OC 14608032 GTIJDBKBZFCYKO-JOCHJYFZSA-N 492.919 5.806 30 40 JKEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1 16729087 IKYHUCNMYBSOQX-UHFFFAOYSA-N 495.353 7.803 30 40 JKEB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1F 16737343 SLEUUPOOYFLSGT-MYYYXRDXSA-N 484.483 5.480 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc(C(F)(F)F)cc1 17143933 XMGUVAFVTPLVOT-HXUWFJFHSA-N 471.475 5.376 30 40 JKEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc2oc3ccc(C(=O)/C=C/c4ccc(Cl)cc4)cc3c2c1 23505081 MGJLPZUEXZULAG-ACFHMISVSA-N 497.377 8.685 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)SC1=S 26593297 HBVJGDZRQYRVSH-ODLFYWEKSA-N 466.411 5.968 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 33930634 RXCFHWNLYBTDER-PGXOYOEPSA-N 493.575 5.546 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3cccc(O)c3)c2c1 35164117 JDXDBEDCVOKFHV-OXIVNLASSA-N 494.547 5.103 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\NCCC(c2ccccc2)c2ccccc2)C1=O 100646998 PHSKZZAMKBYVRA-QQTULTPQSA-N 484.621 5.842 30 40 JKEB CCCCCCCCCCC[C@H](C[C@@H]1OC[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O 103000358 JILNSEQYEHCRJU-HPQIJTKRSA-N 481.762 7.355 30 40 JKEB CN(C)C(=O)/N=C1\SC(=N/c2ccccc2)/C(=N/c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103711589 ZCBSOWHXFXLHIB-IJLFFHQCSA-N 472.530 5.646 30 40 JKEB CCCCCCCCOC(=O)[C@H](C)OC(=O)CCC(=O)O[C@H](C)C(=O)OCCCCCCCC 104049839 WYULLQCMLGOUFW-SZPZYZBQSA-N 486.646 5.437 30 40 JKEB CCCCCCCCCCCCCCCCSCCOC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 104161937 LOBSXKPIMAPCTL-KIHHCIJBSA-N 470.716 6.622 30 40 JKEB CC(C)COC(=O)[C@@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@@](C)(O)C[C@H]1c1ccccc1 254301866 JVOVXAZRZDOUNA-PDDAXTOWSA-N 482.624 6.024 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC 408537177 CLSUFASJYYXELB-MOHJPFBDSA-N 492.616 6.108 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 408560916 RHBFVQSNNGCZNJ-UHFFFAOYSA-N 456.615 6.062 30 40 JKEB O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408575488 LWTBFVDCZFOTMH-UHFFFAOYSA-N 452.293 5.474 30 40 JKEB CCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408767305 ZBFHSAGXSBTBOT-ODLFYWEKSA-N 461.381 5.310 30 40 JKEB CCOc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc(Cl)c1OCc1ccc(Cl)cc1 408809094 HVLKNPLAHBTHPJ-UHFFFAOYSA-N 490.390 7.154 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccccc2OCc2ccccc2F)sc2c1CCCC2 408855457 FFSZQAUBCPNNAO-ACXHZZMFSA-N 488.584 6.619 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c([N+](=O)[O-])cc1OC 408911989 LLZJUTYTEYPACL-JAYUVETPSA-N 489.553 6.037 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2cc(Cl)cc(Br)c2O)sc2c1CCCC2 408912926 MEPKUDAXXZLOEL-ROTLSHHCSA-N 489.822 6.751 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)N1CC 408913051 PHGSAVPZWFZASP-LEMJEDKYSA-N 480.973 6.485 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccc(C)cc1 408915322 ZOFAYQRTRHHLAP-HFKVMNANSA-N 466.946 6.231 30 40 JKEB C/N=C1/S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1C 408929529 KPMPBVCZXHCJSK-FYCBZXFJSA-N 467.388 5.713 30 40 JKEB CCCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1OC 408963419 BROKBUAVSDTXRT-VUTHCHCSSA-N 476.642 7.207 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1c(C)cc(C)cc1C 408980845 TTWABLDUQLSVOW-UHFFFAOYSA-N 463.581 6.691 30 40 JKEB C=CCc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(OC)c1O 408992385 AVXFDPPTZGLBFK-STBIYBPSSA-N 460.599 5.750 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 409038768 BBMCPBOEYWWOGZ-RQZCQDPDSA-N 487.191 6.549 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 409049108 PZJYFGDCXIFVRE-WBSLIQCRSA-N 497.625 6.940 30 40 JKEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccc(Cl)cc1Cl 409072720 DBQDPWQKCXYFLU-UHFFFAOYSA-N 465.329 5.039 30 40 JKEB COc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2 409076946 CNQMGBDQPZOGEM-DHBSWXANSA-N 496.676 8.064 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Cl)c1OCc1ccccc1 409090885 RBYSPWVXINFJQC-YIKLROOMSA-N 493.072 7.762 30 40 JKEB Cc1cc(O)nc(Sc2ccc(/C=N/c3sc4c(c3C(=O)Nc3cccnc3)CCCC4)o2)n1 409105637 LKQZGGRCCVDVHC-LGJNPRDNSA-N 491.598 5.573 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1cccc(C)c1 409106354 RLVOKICXYCQBPS-WYMPLXKRSA-N 471.311 5.094 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N/c3cc(Cl)ccc3C)cc2Br)c1 409202450 QUUDYKYJHZTKDP-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB Cc1ccc(-n2c(C)cc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2C)nc1 409286064 XPOZTPHQNMZXMZ-UHFFFAOYSA-N 478.394 5.276 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)o1 409297413 WPANXLONPZITEC-UHFFFAOYSA-N 479.923 6.914 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 409407203 SQGQMMVMADBOFH-UHFFFAOYSA-N 494.482 5.572 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCc2cccc(C)c2)c1 1531283155 FVEAKPVASKKRHY-LQKURTRISA-N 490.401 5.881 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1C(F)(F)F)C[C@@H](c1ccccc1)CC2 663950 FESVJJJBUILPKG-INIZCTEOSA-N 485.506 6.114 30 40 JKEB C=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2 1569237 CWFIQSRJYAZENI-VYIQYICTSA-N 487.477 8.301 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)c3ccc(OC)c(OC)c3)ccc2C1=O 2102001 CMLRCTFWSPLTSV-JMESJSMXSA-N 458.466 5.104 30 40 JKEB biogenic Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc23)cc1 2265627 WGDJEOUOTKYDDQ-OCSSWDANSA-N 497.624 5.488 30 40 JKEB Cc1ccsc1/C=C1\Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O 2401918 CGVAAWRUWNHZCV-ULJHMMPZSA-N 453.519 7.010 30 40 JKEB Clc1ccc(Cl)c(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc45)ccc3o2)c1 3115298 OHQMVCUJMXEKOI-WCMJOSRZSA-N 467.355 8.859 30 40 JKEB CCN(CC)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4042360 COPJFBXIZLFLML-HHHXNRCGSA-N 472.629 5.880 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 8414764 DSVBMLRFNHTPJG-DEOSSOPVSA-N 464.537 5.086 30 40 JKEB CN(c1ccccc1)N1C(=S)N/C(=N\c2cccc(C(F)(F)F)c2)C12CCC(C(C)(C)C)CC2 8445533 SYUMUIMHYAJQBN-UHFFFAOYSA-N 488.623 6.952 30 40 JKEB Cc1c(-c2c(F)cccc2Cl)noc1-c1nc2c(C#N)c(-c3ccc4c(c3)OCO4)ccn2n1 8762551 SBNLZHKKIKEGLV-UHFFFAOYSA-N 473.851 5.420 30 40 JKEB CCCOC(=O)CSc1nc2c(c(-c3ccc(OCc4ccccc4)cc3)c1C#N)CCCC2 9354808 ZZPZZYFUSSLKTQ-UHFFFAOYSA-N 472.610 6.123 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccccc4OC)ccc3C2=O)c2cc(OC)ccc21 9420934 IEUKXYBCSJTBMZ-UVHMKAGCSA-N 455.510 5.874 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)n(C2CCCCC2)c1C 9496266 GAINWBLZAFCKAI-UHFFFAOYSA-N 480.663 5.868 30 40 JKEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9607019 JEPWPRLDBAOJPK-UHFFFAOYSA-N 489.464 5.276 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567211 MYTVNXGTSKSJQK-SSOJOUAXSA-N 457.505 5.122 30 40 JKEB Cc1ccc(-c2ccc(/C=N\N=C3/NC(=O)[C@H](Cc4cccc(C(F)(F)F)c4)S3)o2)cc1 13634328 XDFJIOJMWNITIB-PLNVPOSRSA-N 457.477 5.438 30 40 JKEB N#Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccccc4)N(Cc4ccco4)C3=O)o2)cc1 16489166 CQSOKEVYNLIDGY-IIZUOHISSA-N 451.507 6.215 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC 18182027 MNBZTUNTSGRTLI-HHHXNRCGSA-N 476.617 6.427 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)n1nc(SCc3ccccn3)nc1N2 18198777 VRSHBRLVBJFVMJ-VWLOTQADSA-N 481.581 5.780 30 40 JKEB Cc1cc(O)c(CN2CCCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20625263 SNJDWICKKYRDDV-JAIQZWGSSA-N 454.320 5.421 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4O)cc3)nc2c1 22741250 VUZGJPSSSKNHBQ-HWDKICEFSA-N 483.793 7.880 30 40 JKEB Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)n(Cc2cccs2)c1C 57273956 VOHMEQXQXXXFLZ-QGZVFWFLSA-N 463.632 5.328 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2Cl)c1 59193485 FPBPFRCVWPTPEI-UHFFFAOYSA-N 490.043 6.892 30 40 JKEB CC(=O)c1ccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc23)cc1 100068726 KBOQMLKJCIPFLG-OKCVXOCRSA-N 483.976 7.880 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)c2C)cc1C 100116039 SOAWGYYLRIAVTP-SNEUTOQVSA-N 483.681 7.648 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 102175299 AKPKHVMCZDRDIH-NPJIAGGLSA-N 490.987 5.700 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102864622 KELDXXSYRJEJEG-ZHHPLPSFSA-N 470.550 5.630 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc(F)cc1 102865498 CAYCWMYNCVUTGU-NHFXJNLRSA-N 482.895 5.854 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 102881914 SXVOEJUDIMGBDW-IUKMQXEJSA-N 490.987 5.879 30 40 JKEB CN(C)C(=S)/N=C1/SC(=N/c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103711572 MPICYEOTAFJEMR-TZAIUHIDSA-N 488.598 5.811 30 40 JKEB Cc1ccc(COc2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)cc2)cc1 110717001 VZWQZJWEXNTDHT-CHNNLWIBSA-N 458.539 5.506 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)c2ccccc12 215644842 AQFPFTDORUSGFG-FHANCIAUSA-N 478.617 7.004 30 40 JKEB O=C1[C@H]2[C@H]3c4ccc(cc4)[C@@](/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 253560319 ARGBQGWTCNVBIQ-VCXSDLLMSA-N 499.526 5.548 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)cc1 257348520 GPJHJVPMQNVLFT-GBQPVCPISA-N 486.718 6.670 30 40 JKEB COc1ccccc1/C=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O 408527710 CJHSTBRRJAISEM-RQBVCSNNSA-N 455.366 6.811 30 40 JKEB COc1cc(/C=N/c2ccc(C(=O)O)cc2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543180 MZXKAPAVSKJGBE-UXHLAJHPSA-N 486.568 5.658 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 408624073 FFLKGFUGIPZKNK-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)S2)cc1C 408728915 ALXUZIQKAIFHEF-RGVLZGJSSA-N 476.907 7.127 30 40 JKEB CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1Br 408731206 YQGBNLVJYOWRRH-WGOQTCKBSA-N 498.446 5.013 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)cc3)S2)cc1Cl 408738311 JXDBDPPMNLMRII-FMCGGJTJSA-N 459.958 5.991 30 40 JKEB N#Cc1c(/N=C/c2cc(Br)c(O)c(I)c2)sc2c1CCCC2 408740430 KNZHPTGOGZYOTA-DNTJNYDQSA-N 487.160 5.322 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Br)c3)NC2=O)cc(Br)c1OC 408743659 WUCPRJAXAWAJPH-OVCLIPMQSA-N 498.196 5.120 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cccc(Cl)c2C)NC1=O 408817179 KURASHKGSMFKQF-WQRHYEAKSA-N 463.784 5.867 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cccn3-c3ccccc3)C(=O)N2c2ccc(CC)cc2)cc1 408856597 QMQWZZUVBJGKFR-XWXOLKTQSA-N 477.633 7.411 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)o1 408871984 IRTYEMHWFZCYIX-HVSIYQNKSA-N 490.556 6.721 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccccc1C#N 408903972 BWWBWVXOYRHNKE-WPWMEQJKSA-N 477.564 6.071 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)cc1OCC 408915189 XDOUQJDPULOLRB-YJMTZZNISA-N 452.620 6.585 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)N1CC 408929784 OCSMGPQBIHFFMO-NHVGOCBKSA-N 465.402 5.893 30 40 JKEB Cc1cc(/C=N\c2ccccc2I)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408940992 JFRXMHRQECZSMC-KSEXSDGBSA-N 478.717 5.801 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCc1cccc2ccccc12 408960965 KKDVFRZJCCWGOV-WGOQTCKBSA-N 484.552 6.458 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)o2)cc1 408964954 IXRVODFXCCNVDD-WOJGMQOQSA-N 473.337 5.932 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 409067852 RKMXYFBCBXMAMY-GZTJUZNOSA-N 464.768 5.904 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409114096 BYEZKKDYNVQCRF-UHFFFAOYSA-N 470.440 7.929 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 409129187 RBGHZPMAKIVYTJ-IBGZPJMESA-N 492.330 5.176 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC)c3ccccc23)C1=O 409141098 HKMMINSQUGCREO-JCMHNJIXSA-N 462.571 5.604 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409208385 FQKPBXGBQHKVSA-OGLMXYFKSA-N 458.901 7.370 30 40 JKEB CCCOc1c(I)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OC 409210194 IXNNORXAUGJTOC-PCLIKHOPSA-N 487.337 6.632 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)S/C1=N/c1ccc(F)cc1 409243112 YPWROWPMZULLDU-JIPWZDFASA-N 488.415 7.164 30 40 JKEB Cc1cccc(Cn2c(C)c(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c3ccccc32)c1 409304384 LBBQEJYPAXIFCR-UHFFFAOYSA-N 499.412 5.969 30 40 JKEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC(C)C 409307851 VFWPPOPZWRVEMR-UHFFFAOYSA-N 498.421 5.518 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C3/C(=O)N(Cc4ccccc4Cl)c4ccccc43)c2C#N)C1 409386085 CQSNOFAEULUURZ-NDVDMFCESA-N 488.056 7.092 30 40 JKEB Cc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409387348 VVEFWIYSVWTBAF-STBIYBPSSA-N 470.594 7.276 30 40 JKEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409402479 IHRRQZOQPKPCPU-OAHLLOKOSA-N 496.350 5.193 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OC 409406593 XWLJJJFNFOBVIF-UHFFFAOYSA-N 478.346 5.116 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1cc(OC)ccc1OCC(=O)O 585267096 JGXBXYFOWVHTLM-YQHHHJOQSA-N 492.999 6.991 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1 1531382593 ANADZJXXQSSEJY-FDAWAROLSA-N 495.966 6.187 30 40 JKEB C=CCC(O)(CC=C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772572801 LPLLZSOEZAVGBO-USGOLFRCSA-N 498.792 7.223 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1)c1ccccc1Cl 725326 CMFKNKAQRFVSCP-FOKLQQMPSA-N 474.698 5.719 30 40 JKEB C=CCn1c(SCc2cccc3ccccc23)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 2375574 PGUIVMLMHSISDV-NRFANRHFSA-N 462.640 6.187 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3220458 CXQQHPYGYIVKTN-CYBMUJFWSA-N 474.051 5.461 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1OC 6162495 NUZNJUOUJOCUIS-AREMUKBSSA-N 460.574 5.399 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl 8398000 GFXKHUFVVLTWSJ-YDZHTSKRSA-N 499.419 6.863 30 40 JKEB Fc1cccc(Cl)c1CO/N=C/c1c(-c2ccc(Br)cc2)nc2sccn12 8782219 NABYAKOTMQZTBT-AUEPDCJTSA-N 464.747 6.169 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)c1ccc(Br)cc1 8809571 DFHZGKPODJHJOD-UHFFFAOYSA-N 483.334 6.438 30 40 JKEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820826 IQFQGITYSQRTPS-MTJSOVHGSA-N 488.918 6.829 30 40 JKEB N#Cc1c(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)sc2c1CCCC2 8868340 DQTVFPXSWPEYHG-UHFFFAOYSA-N 458.971 5.626 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 9053589 FMQSUVLCHALOFP-DCFHFQCYSA-N 463.537 5.550 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9089069 VTRDSOIPTOAPOL-JOCHJYFZSA-N 462.343 5.270 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@H](C(=O)O)c3ccccc3)n2)c(OC)c1 9192526 DLPYNSKOACWFJF-FQEVSTJZSA-N 474.460 5.574 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1cccc2ccccc12 9195307 NOQSINRGYSKPPF-WKULSOCRSA-N 465.380 6.858 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 9271245 PPICKDYERUOZMK-OAQYLSRUSA-N 494.931 5.880 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 9292117 ZVHKFCCRDABMLW-OWJWWREXSA-N 498.560 5.417 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 9370549 KQHHCHLZAOGSKI-FQEVSTJZSA-N 486.377 5.536 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)c2ccccc21 9422829 ZYNAMYROLUGHAQ-AFUMVMLFSA-N 459.523 5.354 30 40 JKEB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c32)cc1 9584104 BTBFHJDMTOVIAX-WTIWRVHUSA-N 493.523 5.065 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SC[C@H](O)CNc3ccc(Cl)cc3)c2C#N)cc1 9761236 IZFPKGVMUZODOF-XMMPIXPASA-N 486.040 6.814 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C/c2cccc(OC)c2OC)sc2c1CC[C@@H](C)C2 9907632 XYUZQULWUNCGEN-WJGWSCHNSA-N 464.587 5.902 30 40 JKEB C=CCn1c(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)nnc1-c1cccnc1 13773895 DUDGSXCLIMVFDQ-UHFFFAOYSA-N 471.973 5.839 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCc1ccc(Br)cc1 14407586 OTFJJFXRJKCHGS-ZMOGYAJESA-N 468.376 6.092 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 15920285 DJQNMHULLPCSGK-VWLOTQADSA-N 475.541 5.241 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1C 20394705 CKEUMNCKFKSBTB-NDEPHWFRSA-N 469.585 6.152 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCc1csc(Nc2ccccc2)n1 23982674 PNQKCKYNEMUCEO-UHFFFAOYSA-N 453.568 5.675 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 30817603 ITLVCQUFGITALF-FMCGGJTJSA-N 456.842 5.190 30 40 JKEB O=C1/C(=C\c2cccc3ccccc23)CN(Cc2ccccc2)C/C1=C\c1cccc2ccccc12 53355513 PWFFCYOZVZXQKT-IZDIRFCDSA-N 465.596 7.545 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OS(=O)(=O)c1ccc(C)cc1 59193888 AMODZPYSBJTJPO-WGOQTCKBSA-N 493.610 5.649 30 40 JKEB FC(F)(F)C(F)(F)Oc1cccc(OC(F)(F)C(F)(F)F)c1OC(F)(F)C(F)(F)F 68590881 XZANYXSMPWAURR-UHFFFAOYSA-N 480.123 6.288 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 100077379 PKVHEWOVDKIYOI-HOYKHHGWSA-N 453.941 5.792 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 100116116 WLFSRGBJHRDROR-BIEDDHLVSA-N 473.617 7.170 30 40 JKEB CCCCCCCCCCCCCCCCCCNc1cc(C)nc(-c2ccccc2O)n1 100709196 WTIOBRQWNYROQN-UHFFFAOYSA-N 453.715 8.831 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(C)c(Cl)c4)c3C)C(=O)N=C2S1 101200743 FBCHKYNYBASDAH-AHXGQMSJSA-N 496.080 7.036 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 101287243 IDIZQTJSQMBZLD-NXLSWJSLSA-N 472.541 5.472 30 40 JKEB CC(=O)OC[C@@H](C)CC/C(=N/O)[C@@H](C)[C@@H]1/C(=N/O)C[C@H]2C=C3C[C@@H](OC(C)=O)CC[C@@]3(C)C[C@@]21C 104068416 VNPROEGGWYTDKO-IZFDHLEOSA-N 490.641 5.357 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@H](c3ccc(OCc4ccccc4)cc3)C2=C(O)C1 104164633 ULHUSGSHQXLZFC-AREMUKBSSA-N 461.561 7.044 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3ccc([N+](=O)[O-])cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408722793 NIMSHLYBBPMIOT-MFKUBSTISA-N 458.499 6.607 30 40 JKEB O=S(=O)(c1ccc(/N=C/c2ccc3c4c(cccc24)CC3)cc1)N1CCc2ccccc2C1 408729440 FJNRAGVCSUWRHI-RDRPBHBLSA-N 452.579 5.436 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2nc3ccccc3[nH]2)cc1 408762478 BKAZYYFMYZSYPS-BKUYFWCQSA-N 460.946 5.687 30 40 JKEB C[C@@H](NC(=O)COc1ccc(/C=N\c2ccc(Br)cc2F)cc1)c1ccccc1 408805024 IMFZBQTVMVFSKN-JAYSCUBMSA-N 455.327 5.595 30 40 JKEB COC(=O)c1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1 408815388 JGMBWLHGXLJAHE-OYKKKHCWSA-N 485.540 5.507 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccccc3Cl)NC2=O)c2ccccc21 408819422 SAOUJZJBYIFAOW-NDENLUEZSA-N 453.951 5.058 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S/C1=N\c1ccccc1 408855547 GASQAPQQIOSMRW-ZPLUIXKESA-N 454.979 6.251 30 40 JKEB CCCCN1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)S/C1=N\c1ccc(C)cc1 408911848 KSSWMJCKVYBQTH-AGPWXHRDSA-N 450.607 7.706 30 40 JKEB O=C1/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C(=N\c2ccccc2)N1c1ccccc1 408912277 MTXYETLBSMXFSM-JTUAQWGLSA-N 491.399 8.062 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S/C1=N\c1c(C)cccc1C 408914822 XXDZVRHHVJMXGK-FLNDSNKGSA-N 497.639 7.378 30 40 JKEB Clc1cccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@@H]54)cc3)cc2)c1 408940545 ODWUNOREDDYOJL-VEROYXRLSA-N 491.034 8.496 30 40 JKEB COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)SC1=Nc1ccccc1 408966980 ONNPKQRQRKXZCA-KCZILUFYSA-N 487.669 6.642 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(CC)C2=O)c1C 408968726 YGJAZYGFCOLPPS-CLHPWSKPSA-N 473.598 5.979 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)o1 409144590 KXYJWENPABETBN-FDAWAROLSA-N 489.487 7.413 30 40 JKEB CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409278257 CHHCAJDUMHIZTM-UHFFFAOYSA-N 454.368 5.488 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Cl)c1 409330491 ATJYYJBLBHPGAL-AWEZNQCLSA-N 476.802 5.995 30 40 JKEB Cc1cccc(N2C(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)SC2=S)c1 409350524 XYNCGIMDZVGODL-CVKSISIWSA-N 479.630 6.584 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1c(F)cccc1Cl 2247684 ZAEJLMXJRCALKA-UHFFFAOYSA-N 482.935 6.195 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)cc1 2622801 NEHYXWBCGRTZSZ-UHFFFAOYSA-N 496.640 5.800 30 40 JKEB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C#N 2736409 VXOKFOYXTYCGHV-UHFFFAOYSA-N 478.357 6.016 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2-c2ccccc2)cc1 3291972 YCPGYHGQKSAWBP-UHFFFAOYSA-N 475.599 5.224 30 40 JKEB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)sc(C)c1C 3301523 ONDHECCLVJDSMI-UHFFFAOYSA-N 494.594 5.360 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)sc2c1CCCC2 3419561 KLTRDDFAZZZXPQ-UHFFFAOYSA-N 477.640 5.539 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)c(C)cc2C)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 3425228 PMDZCYGOXLQCRN-NRFANRHFSA-N 493.742 7.244 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(C)c2)cc1OC 6442974 MJZRDBHSMXKXPL-RBISFHTESA-N 489.612 5.573 30 40 JKEB CCOc1cc(/C=C2\CCC/C(=C\c3cc(Cl)c(O)c(OCC)c3)C2=O)cc(Cl)c1O 8456809 UBNIWCQGNMPLDO-GONBZBRSSA-N 463.357 6.422 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 8817970 XUWUBFYWAYPENU-IBGZPJMESA-N 450.516 5.588 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccc(Br)c2)no1 8827778 HCGAVPSFKRXFFM-FQEVSTJZSA-N 479.286 5.275 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9354185 KDJGGSGQSDNEIY-NGOKVRLYSA-N 497.591 5.620 30 40 JKEB N#CCCN(C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)c1ccccc1 9662548 RHERGPGULXPOTE-UHFFFAOYSA-N 486.622 5.364 30 40 JKEB Cn1c(-c2cccc(C(F)(F)F)c2)ccc1-c1c(C#N)c(=O)n2c(sc3ccccc32)c1C#N 11690324 NFUBPVBJEKAVJO-UHFFFAOYSA-N 474.467 5.949 30 40 JKEB C/C(=N\OCc1ccc(CO/N=C(\C)c2cc3ccccc3o2)cc1)c1cc2ccccc2o1 12541136 LUOWIJDFBUTRSN-CZYCKNNWSA-N 452.510 7.061 30 40 JKEB Cc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c(C)n1-c1ccc(I)cc1 12566207 XNHRWDMCMVQDNR-FOKLQQMPSA-N 493.732 5.496 30 40 JKEB C=CCN1C(=O)[C@](O)(c2sc(NCc3ccccc3)nc2-c2ccc(F)cc2)c2ccccc21 13028019 QVOQYVYSYOITGV-HHHXNRCGSA-N 471.557 5.330 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccccc1C 14081845 NZBCOQPLNKDUFZ-UHFFFAOYSA-N 482.034 5.947 30 40 JKEB COc1cc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 14361263 RJAFTHFIGKOBER-QUBHQUESSA-N 499.826 5.665 30 40 JKEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1ccc(O)c(OC)c1)c1c(ccc3ccccc13)N2 14945112 QGLPRHKQYGMOAR-DHLKQENFSA-N 457.526 5.154 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1Br 16789306 FHRJZTYKAKBVQN-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C)c(OC)c2)SC1=S 26593491 PDJGPFOQILXEBR-UNOMPAQXSA-N 490.444 5.732 30 40 JKEB O=C1/C(=C/c2cc(Br)ccc2O)S/C(=N\c2ccccc2)N1c1ccccc1 33869797 TWVDTQQZUKKHOT-NJMAKWBESA-N 451.345 5.963 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3ccccc3F)c2c1 35164082 NBJNVKQZISURGS-FUCFDFLFSA-N 496.538 5.536 30 40 JKEB COc1ccc(NC(=S)N/N=C/c2cc(C)ccc2OCCSc2ccccc2)cc1 41108612 FGCSCDOINQGUGQ-KOEQRZSOSA-N 451.617 5.495 30 40 JKEB Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 58960211 FMILYYAPEILRMQ-UHFFFAOYSA-N 488.560 6.014 30 40 JKEB CC(C)=NNc1nc2cc(C)c(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)c(C)c2s1 72228874 WVPYGJCLXXJQHS-ZDUSSCGKSA-N 465.406 6.434 30 40 JKEB C=C(C)COc1ccc(-c2c3oc4c(O)c(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1 96116075 IPCSEALPJKCQLB-UHFFFAOYSA-N 485.540 6.162 30 40 JKEB biogenic Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Sc1c(F)c(F)c(C(F)(F)F)c(F)c1F 97940053 CVMFFCCHBDOVBW-UHFFFAOYSA-N 466.193 6.988 30 40 JKEB O=C(Nc1cccc(Br)c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 98001193 CJAIDPBQFPFGJA-QMMMGPOBSA-N 484.059 5.423 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)cc1 102520911 VNJTVJCIURQNDI-CJJGVWJISA-N 480.520 5.184 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 102699859 AQYBTLVKNIJGNC-NHFXJNLRSA-N 473.312 5.233 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C 102882934 RIHXUNIHLUDUSV-JBCNATCCSA-N 481.017 6.337 30 40 JKEB Cc1cc(/C=N/c2ccc(/N=C/c3cc(C)n(-c4ccccc4)c3C)cc2)c(C)n1-c1ccccc1 102941358 IKTRTODUEJCZOW-WXGDAXOSSA-N 470.620 8.003 30 40 JKEB C=C(I)[C@H](C)C[C@H](O)CC[C@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C 209942354 BATPHVGPKRJKIK-DQEVTTJGSA-N 478.411 5.186 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc(Cl)cc1 408592167 LIKXKGQUEBSSHJ-BRJLIKDPSA-N 461.301 6.040 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408867284 LHEHPPXXODHEMB-YCPBAFNGSA-N 485.154 5.899 30 40 JKEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)o2)cc1 408879148 BWBFDVCDMJXKKN-OGLMXYFKSA-N 453.498 5.386 30 40 JKEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccc(Cl)cc1Cl 408926741 YAZHSFBPZAXRLL-DHRITJCHSA-N 479.385 5.202 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)cc(Br)c3O)c2C#N)C1 409078402 CIPFUZWGXIHWOF-LYORIEDSSA-N 496.268 6.752 30 40 JKEB CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2 409080712 JCZTYMCIGCDNIV-ZDKKOKEMSA-N 460.643 7.301 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2)cc(OC)c1OCc1ccc(Br)cc1 409112896 GWXXNTJCIPYFKC-UHFFFAOYSA-N 452.392 6.686 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C1=O 409175023 YDRSUIOGFBLNRE-UDWIEESQSA-N 453.445 5.604 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409200769 JGLITNUQRAXBQZ-JFLMPSFJSA-N 452.938 5.824 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1cccc(Cl)c1 409202439 QPGUQLVBKUREGF-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)cc1C 409211273 MTGVKHWDOGOAPQ-UVHMKAGCSA-N 485.809 6.796 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c1 409211336 MYIQITQZNJSZKV-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409214908 VEWPNAUKQZHTDX-UVHMKAGCSA-N 457.357 6.387 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3ccc(-c4ccc(C)cc4Br)o3)cc2)cc1 409229904 AUNOTASKMLZOFF-JVWAILMASA-N 462.343 7.569 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(OC)cc4)N(CC)C3=O)c2C)cc1 409233456 KOWZXMOHXHMAJO-JMCHZZBBSA-N 459.615 6.289 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=C/C=C/c2ccc(OC)cc2)cc1C(C)C 409280360 BBPITICOHYVLQT-JOYIYSLWSA-N 481.596 6.450 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)[nH]c3ccccc23)cc1C(C)C 409297513 WVVPQKCSYHNPOG-UHFFFAOYSA-N 478.596 6.566 30 40 JKEB CC#C[C@H](C(=O)O)c1ccc(OCc2ccc(CN3CCCc4cccc(OC)c43)s2)cc1 675082860 RKOIWXUAURGRMQ-DEOSSOPVSA-N 461.583 5.480 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC)c2ccccc12 1531259248 ZIEGWSLXRYSYGT-CVKSISIWSA-N 465.395 5.667 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1F 1531325526 SIKVGVDARUOPCI-NXYZXBHKSA-N 471.374 5.294 30 40 JKEB CC(=O)Oc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 781279 XQBYPMQSPADUCF-CLOONOSVSA-N 479.598 5.234 30 40 JKEB N#Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)o2)cc1 981441 CQSOKEVYNLIDGY-AHHHDHMGSA-N 451.507 6.215 30 40 JKEB O=C(Nc1ccc(Cl)c(Cl)c1)c1c(F)ccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1F 2383372 UTYTXJLJWGUBNZ-FLUNURKVSA-N 490.120 7.287 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)c2C#N)C1 2768811 LSAPOFWLVMXTTD-LBPRGKRZSA-N 458.538 5.097 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2cccc(Br)c2)C1=O 2969672 YXJQVWNAYDRRFG-SFQUDFHCSA-N 460.349 5.001 30 40 JKEB COc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4N[C@]32c2ccccc2)cc1 3772526 ZSIJEJZHEYXYCA-PMERELPUSA-N 473.532 5.413 30 40 JKEB COC(=O)c1ccc(CC(C#N)(Cc2ccc(C(=O)OC)cc2)c2ccc(CC(C)C)cc2)cc1 3844259 ZIKHTWIVZSHDAD-UHFFFAOYSA-N 469.581 5.705 30 40 JKEB biogenic CCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6162439 QMYLKSAZQQFVNV-SANMLTNESA-N 474.601 5.727 30 40 JKEB C[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1cccc(Cl)c1 6177414 BGITXZPFEHZPCB-GOSISDBHSA-N 469.997 7.060 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C 8441695 IPVAIALBUVSZMQ-SANMLTNESA-N 480.004 5.985 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 8452840 BKDCSRLJZMDWNG-HSZRJFAPSA-N 497.975 5.172 30 40 JKEB O=C1CC(c2ccccc2)CC(=O)C1=C1SC2=C(SCc3ccccc3CS2)S1 8453552 ULGMAAYBLZPINM-UHFFFAOYSA-N 454.663 6.701 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 8894803 UOOMBKPAKJZOIS-XMMPIXPASA-N 474.557 5.851 30 40 JKEB O=C1/C(=C/c2ccc(O)c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1 8989801 DRTXGJZZKUPLCY-NJMAKWBESA-N 451.345 5.963 30 40 JKEB CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 9246700 DDYVXJZVEZPIOG-WJDWOHSUSA-N 464.421 5.157 30 40 JKEB Cc1ccc(NS(=O)(=O)c2ccc(C)c(N/N=C3\SC(=N)N=C3c3ccccc3)c2)c(C)c1 9507607 CRDXUURYTFERIU-MKGOWREFSA-N 477.615 5.309 30 40 JKEB C[C@H]1CCC[C@@H](C)N1C(=O)CC(C#N)(CC(=O)N1[C@@H](C)CCC[C@H]1C)c1nc2ccccc2s1 9540190 UJCLWBBFSZLZRJ-FXELSEDVSA-N 480.678 5.417 30 40 JKEB COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCC(C)C)cc3)C(=O)N2C2CCCCC2)cc1 9762884 NTHWGVXJLOZEGS-WZNPNLAZSA-N 492.641 6.445 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4F)o3)c2C#N)C1 9877287 GELUZQBUFLQUQP-CYBMUJFWSA-N 470.595 5.691 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1)c1ccccc1Cl 12641974 YGVUYGRJHUXOIC-QFIPXVFZSA-N 482.319 5.548 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1 13546481 BHLWPXDYPYNKJS-UDWIEESQSA-N 499.375 6.162 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@H]1c1ccc(C)o1 16779320 HMEPXGUBUIMXEY-JOCHJYFZSA-N 493.629 5.330 30 40 JKEB C/C(=N\CCc1c[nH]c2ccccc12)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 18143455 VEJADWOJOPSOCK-UVHMKAGCSA-N 469.492 5.327 30 40 JKEB Cc1nn(Cc2ccccc2)c2c1[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)O2 18196840 BAAOHNPKLZNMPV-GDLZYMKVSA-N 476.576 6.350 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 20503057 OVEQMPUXGHLQPQ-QFIPXVFZSA-N 483.678 5.368 30 40 JKEB Cc1cc(O)c(CN2C[C@@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20648203 CTESZPLXFKTHCM-KPNMMZSSSA-N 496.401 6.303 30 40 JKEB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)c2ccc(C#N)cc2F)cc1 22707350 MUFDDRZDALFOFJ-UHFFFAOYSA-N 471.315 6.028 30 40 JKEB C=CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)nc3ccccc32)c(OC)c1 27792646 VRFHMENKUKHTSN-JOCHJYFZSA-N 497.595 5.382 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C2C(=C\c3cccc4ccccc34)/CCc3ccccc3/2)c([N+](=O)[O-])c1 31723536 NKTZDNMXXDMMGF-CLIBWDEDSA-N 464.481 6.502 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OCc1cccc2ccccc12 33725690 RISJGDNGYQCHIY-PKAZHMFMSA-N 480.589 6.627 30 40 JKEB CCCCCCCCCCOC(=O)C[n+]1c(COc2cccc(C)c2)n(C)c2ccccc21 38144607 OLBHSOXHEMBKTO-UHFFFAOYSA-N 451.631 6.037 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OCC)c1OCc1ccccc1C#N 59104580 UQXFLMZDVMCJSK-HVSIYQNKSA-N 475.614 5.577 30 40 JKEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1Cl 66088896 GKZFIHIFBWBIGJ-FQEVSTJZSA-N 464.345 5.007 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC 70680834 PMFGUSIDXULIJE-DHLKQENFSA-N 450.579 5.604 30 40 JKEB biogenic CCCCCCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCC 97949520 MHQCNKVXXFFWRV-UHFFFAOYSA-N 478.747 6.797 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(SCc4ccc(F)c5ccccc45)sc3c2)c1 100481877 JQICQQJYTMSPTF-MZJWZYIUSA-N 473.554 7.540 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102525948 YGYNBQJKRKRKQH-SBXHHDGASA-N 498.604 6.229 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102800248 ZFVFBRPLMIHCTG-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB O=[N+]([O-])c1ccccc1O/C(=N\C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)C(F)(F)F 105907057 ZWIYBMDJYJEKRE-QRVIBDJDSA-N 471.602 5.430 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N/c4ccccc4)N(CCOC)C3=O)cc2C(C)=CC1(C)C 223473016 QIBWXOHZIKTRMX-GGPVNALXSA-N 461.631 5.959 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12)CCCC3 408723725 FAAHEOFIKRVOSD-VFLNYLIXSA-N 473.001 5.875 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)cc3)S2)cc1 408755355 KRUYNIWIFUSBCR-OYKKKHCWSA-N 458.539 5.448 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1CC=C 408775907 SVHVOIZQJVMZBW-VNSJDZJPSA-N 483.431 5.352 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(C)c1OCc1ccc(Br)cc1 408854856 KDDFZSLLLOATCF-CFRMEGHHSA-N 454.324 5.999 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(Cl)ccc4OC)NC3=O)c2C)cc1 408855691 GKLOOFHMGOHAPM-UUYOSTAYSA-N 467.978 5.656 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 408895380 MPRWACKMMFVGGF-RUZDIDTESA-N 469.512 5.536 30 40 JKEB Cc1c(/C=C2/SC(=S)N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 408903456 YEJYBKBGNGQTAD-MFKUBSTISA-N 465.603 6.276 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OCC 408928522 AVXSMUHBUABIER-FYJGNVAPSA-N 498.988 5.043 30 40 JKEB Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409014150 FPRRMTJRDSBMBR-OGLMXYFKSA-N 488.547 5.642 30 40 JKEB COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCC(F)(F)F 409041506 VZQOSGQIYWMAPE-BJMVGYQFSA-N 480.311 5.138 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1OCCC 409066732 MDZYWSUOKLLVTQ-UHFFFAOYSA-N 493.600 5.101 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409210655 KMVKUTJCBWSERD-ZMOGYAJESA-N 450.343 5.829 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409211831 NFCWMUIMPXGOIT-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB Cc1cc(N2CCCCC2)ccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409279372 HGCKULROMXKMMP-UHFFFAOYSA-N 496.998 6.644 30 40 JKEB COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc12 409285003 SMDYONZXXCJCBR-UHFFFAOYSA-N 473.454 6.126 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(C)(C)C)cc2)cc1C(C)C 409292257 SQWWZISYWOTMMO-UHFFFAOYSA-N 497.639 6.811 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3c4ccccc4cc4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1 409349372 QMKORZYZUKGVFU-QLQYKETESA-N 476.579 9.159 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409352408 ZTUSUKUHQGWOPC-XMMPIXPASA-N 491.661 5.193 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)oc(-c2ccco2)c1-c1ccco1 409384152 AFDWZBVHANJRSP-XODNFHPESA-N 463.276 7.989 30 40 JKEB C#CCOc1c(CC=C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409404370 PNHYUYSQWINJMS-UHFFFAOYSA-N 463.537 5.085 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2ccccc12 409408579 RKTBRCPZODZFRL-AMIJONBRSA-N 491.374 5.867 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1OCc1cccc(F)c1 1531384483 HXZVGLIRXLETOY-OCSSWDANSA-N 494.482 5.572 30 40 JKEB COC(=O)[C@H](C)Oc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385659 XFECWGCJSLWAAM-ZTLXJKOPSA-N 477.520 5.039 30 40 JKEB CCCCCCN(CCCCCC)c1ccc(/C=c2\sc(=C(C#N)C#N)nc2C(C)(C)C)s1 2362797607 SHCYZHSTYMYQOV-NKFKGCMQSA-N 482.763 6.496 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2Cl)cc1 1414694 PSTSUYMCPSEJOD-RUZDIDTESA-N 470.956 5.951 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(S[C@@H](C(N)=O)c3ccccc3)n2)cc1 1505953 NZFVUTVXERSEGQ-AREMUKBSSA-N 481.577 5.623 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)cc1 2151555 JMIRXXXMDIHQKE-RUZDIDTESA-N 468.984 6.313 30 40 JKEB C=CCOc1cc(Cl)c([C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)cc1OC 2178095 LQRSRXYGTPXWSW-DEOSSOPVSA-N 450.922 5.693 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 2454062 ZYJZFPOKIUDJOT-UHFFFAOYSA-N 452.889 5.534 30 40 JKEB Clc1ccc(/C=N/OCc2ccc(CO/N=C/c3ccc(Cl)c(Cl)c3)cc2)cc1Cl 3329004 DJNPSLFCABYNQB-NXMZODBASA-N 482.194 7.402 30 40 JKEB COc1ccc(N(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)S(=O)(=O)c2cccc(C)c2)cc1 3343626 QCCWBTCWXGOBCO-OVVQPSECSA-N 490.625 5.080 30 40 JKEB O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]1(O)c1ccccc1 4018077 FPOOROBCRGIAIH-INIZCTEOSA-N 468.756 5.220 30 40 JKEB C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 5665354 JGNPDWQZTUZFHK-SZXOAKCDSA-N 470.694 7.660 30 40 JKEB biogenic,in-vitro Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 8837770 SEHXATZYVUEBFE-XMMPIXPASA-N 485.024 5.213 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccco3)sc2c1 8913968 GUWPCCKJVCEIQG-FQEVSTJZSA-N 464.930 5.888 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(F)cc1)c1cccs1 9041670 RSOAFNSGGFMUMW-GOSISDBHSA-N 454.479 5.419 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccnc1 9273069 PQSFPQGKFZKNRY-QXNWPYRLSA-N 479.624 6.871 30 40 JKEB CCn1c2ccccc2c2cc([C@H]3Nc4ccccc4NC4=C3C(=O)[C@@H](C(=O)OC)[C@@H](C)C4)ccc21 9762524 YBTJRSSOHJZJLW-DWBULVHISA-N 479.580 6.045 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 9993909 GLEBYLZUWNMVFY-MHZLTWQESA-N 498.623 6.255 30 40 JKEB Cc1ccccc1COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 13654173 FJAZQJNVXFLDPH-RMORIDSASA-N 479.326 5.819 30 40 JKEB CCCC[C@@H](CC)C(=O)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 14671523 VJZPAFNJKTYJJF-GOSISDBHSA-N 469.033 5.571 30 40 JKEB Clc1ccc2oc(-c3cccc(/N=C\c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3)nc2c1 14920046 BRHPBSGHEBZTHN-QDTIIGTASA-N 467.739 8.466 30 40 JKEB Cc1cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c(O)c(Br)c1C 15134389 KNEXXZRWJDPHFS-OPEKNORGSA-N 455.739 6.984 30 40 JKEB CN1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1 19852665 VXXCJOYGMXHHLP-UHFFFAOYSA-N 455.008 5.054 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1c(C)cc(C)cc1C 21329892 MYMPRATYJBDALK-SFHVURJKSA-N 454.571 5.227 30 40 JKEB CC(C)c1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 32984389 JEEMGPIVBWLCJJ-UHFFFAOYSA-N 455.938 6.252 30 40 JKEB C(=N\n1c2ccccc2c2ccccc21)\c1ccc(/C=N\n2c3ccccc3c3ccccc32)cc1 33351591 QPNVJLSKXMOZLW-YWQXDYITSA-N 462.556 7.667 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)c1ccccc1C 34880579 HIWLERBZYLNEPN-IBGZPJMESA-N 485.613 5.148 30 40 JKEB C[C@@H]1C[C@H](N/C(O)=N/CCCCCC/N=C(\O)N[C@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 82065903 RSXICVZWVHYNBS-LRSLUSHPSA-N 450.712 5.984 30 40 JKEB CCCCCCCCCCOc1ccc(/C=N/n2c(C)nc3c([nH]c4ccc(OC)cc43)c2=O)cc1 100986018 HPYOVJAODOFBQQ-TWKHWXDSSA-N 488.632 6.597 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102515409 DWDLLROLBCRAQP-HFEWCJDKSA-N 458.539 5.749 30 40 JKEB O=C(/N=C1/C(=O)C2(CCCCC2)[C@]2(N=C(c3ccccc3)OC2=O)C12CCCCC2)c1ccccc1 103909583 AHZUHPIPRNAPTQ-SEAFTNFCSA-N 482.580 5.494 30 40 JKEB CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCC 104337436 YPMXMXFOJOBIKQ-UHFFFAOYSA-N 493.949 12.319 30 40 JKEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1C=C[C@H]2C12CC2 408719083 IMTJSOKBMLCEHB-GPNMZQHSSA-N 467.352 5.104 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OCC#N 408761428 KCRIEDQAIMKGNW-UNOMPAQXSA-N 486.391 5.259 30 40 JKEB CCCCOc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c2ccccc12 408861709 GCGGXVDWLMLVGC-UCQKPKSFSA-N 450.991 6.872 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OC)c2)S/C1=N\c1ccc(C)cc1 408908641 AUEVZDGJVBKWQU-BVGVAWRYSA-N 482.602 5.350 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)N2C(C)C)cc1 408909051 BSJIFTYLGJWOEM-WRIATZMJSA-N 461.543 6.484 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1/S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 409091644 QZZUBEFUBWMXHH-DOGKOTLKSA-N 463.002 6.411 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 409108501 USBZMRRAXGVJCH-UVHMKAGCSA-N 472.423 5.386 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=C3\SC(=Nc4ccccc4Cl)NC3=O)o2)ccc1Cl 409213437 VECAKEZQQBPCPW-NDENLUEZSA-N 487.364 6.322 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1ccc(F)cc1 409220728 DZPPQKLZCOQKOW-BUFWBFRFSA-N 466.965 6.682 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c(C)n1-c1ccccn1 409245078 NBQYFZCUTBXKBX-CIFDAFEOSA-N 458.587 5.272 30 40 JKEB CC(C)Oc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409285450 XETIFKWDRGRYGA-UHFFFAOYSA-N 468.395 5.876 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 409326153 HLMCUUPPEIEXMR-MRXNPFEDSA-N 471.399 5.528 30 40 JKEB CCOc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409327824 WTMXCLFLCCPHNV-UHFFFAOYSA-N 497.437 5.554 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1cc2ccccc2o1 409340689 AQCMPQWRFKRCTA-UHFFFAOYSA-N 487.610 6.040 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc(Cl)c1 409360797 PZCXNAVVGMURIX-UHFFFAOYSA-N 472.998 5.134 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccccc3Cl)c3ccccc23)oc(-c2ccco2)c1-c1ccco1 409383517 ZIWLVJBARFUFIA-KPGMTVGESA-N 491.934 8.078 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1Cl 1531347464 HQDWBDSJRHOFBD-WMJRALALSA-N 463.719 5.116 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2F)cc1 717997 WGFPNGRJWOOKCJ-UHFFFAOYSA-N 474.572 6.805 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc2c(c1)OCO2 1001004 ICCZXIFLCSJLMY-OAQYLSRUSA-N 458.436 5.121 30 40 JKEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c(F)c1)O2 2705031 MGRDWCSUPGSFTO-OYKKKHCWSA-N 470.456 5.090 30 40 JKEB C=CCn1c(SCCCC(=O)c2ccc(F)cc2)nc2scc(-c3ccccc3)c2c1=O 3296161 ZBHWSFGZFITNDP-UHFFFAOYSA-N 464.587 6.205 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1ccc(OC(F)F)cc1 3341237 WHJHYWWZEPJQHJ-UHFFFAOYSA-N 459.518 5.182 30 40 JKEB C=CCc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)Cl)cc34)c(=O)oc12 3624207 VVPBNIGGIQYLHC-UHFFFAOYSA-N 486.902 5.452 30 40 JKEB Cc1nc(/C(C#N)=N/Nc2ccccc2Cl)sc1/N=N/c1ccc(Br)cc1 4292811 AMECEOOOGLAESY-LBEGURLNSA-N 459.760 6.623 30 40 JKEB CCc1ccc2c(c1)/C(=C1/S/C(=N\c3ccccc3C)N(c3ccccc3C)C1=O)C(=O)N2 8396326 JAYVGNZVBGZMJS-FBPNTZIXSA-N 453.567 5.997 30 40 JKEB C=CCOc1ccc(/C=C2\SC(Nc3ccc(CC)cc3)=C(C(=O)OCC)C2=O)cc1OCC 8438411 NWBACMGENDBFII-QJOMJCCJSA-N 479.598 5.756 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(F)c1)c1cccs1 9065248 UUAYTFJCBKTAGL-SFHVURJKSA-N 454.479 5.419 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 9301965 QANHWTDFNYQYNY-XMMPIXPASA-N 484.577 6.211 30 40 JKEB CCC[C@@H]1[C@@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1 9354122 BKJQDSATKUPWJM-GOGZTAQTSA-N 455.598 5.679 30 40 JKEB Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 9419691 NNWWTIFNWZWCJN-MTJSOVHGSA-N 471.328 5.141 30 40 JKEB Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccco3)s2)cc1 9460853 MZWYKYZAUVSLHV-IBGZPJMESA-N 493.566 5.416 30 40 JKEB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)NC1(C#N)CCCCC1 9493753 NQIOBWQVNXXCPM-HNNXBMFYSA-N 484.984 5.001 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCCOc2cc(C)cc(C)c2)SC1=S 9553919 JTEZBIQSMOBOOP-JCMHNJIXSA-N 474.047 6.192 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CCCCC2)n(Cc2ccccc2)c1C 9580589 MXPSMZLVTDNFOT-UHFFFAOYSA-N 462.623 5.161 30 40 JKEB C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2ccccc2c1=O 9704127 SEDBVATZPDWSMZ-UHFFFAOYSA-N 451.573 5.016 30 40 JKEB CC(C)(C)c1ccc(OCC(=O)/N=C2\SCCN2C(=O)COc2ccc(C(C)(C)C)cc2)cc1 9906285 RCSKQZPOIBANBD-FVDSYPCUSA-N 482.646 5.197 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 9907627 QCQYMQHQGDSTMN-UZOOHMMHSA-N 489.685 6.977 30 40 JKEB CCCC/N=C1\S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1CCCC 12275041 UIMJETTVTVGHGO-LSDFYIEESA-N 457.039 6.792 30 40 JKEB CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 12416306 PXRRXSYHLUTLGR-NSYGIPOTSA-N 476.548 6.027 30 40 JKEB Cc1ccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)cc1 12466911 HXIOTEHZQWSVKQ-UHFFFAOYSA-N 470.609 6.974 30 40 JKEB COc1cc(C(=O)/C=C/c2ccc(OCc3cccc(C(F)(F)F)c3)c(OC)c2)ccc1O 13039605 PJXNCHSDSKCHQH-RMKNXTFCSA-N 458.432 5.903 30 40 JKEB Cc1cc(O)c(CN2CCC(C)CC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 13690562 KFKMTCIXZQJSTK-UUYOSTAYSA-N 482.374 6.057 30 40 JKEB CCOc1cc(OCc2ccccc2Cl)ccc1/C=C1\CCC/C(=C(/O)C(F)(F)F)C1=O 15229282 MBXOOZQJRJZOEH-VQYBVHPRSA-N 466.883 6.829 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CNCCc3c[nH]c4ccc(F)cc34)c3ccccc23)cc1 16957675 HPSONYNAYXPGNY-ITMPFJHPSA-N 495.598 5.659 30 40 JKEB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc1Cl 22715606 ZXHMTRUFMRELIX-ZPHJMFTNSA-N 479.045 7.645 30 40 JKEB Cc1cc(C(=O)CN2CCN(C/C(O)=N/c3ccccc3Cl)CC2)c(C)n1CCc1cccs1 22793666 SGZXBPCZNOPXID-UHFFFAOYSA-N 499.080 5.151 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccn1 25181862 UCZIWIBWORFOKH-DEOSSOPVSA-N 467.585 5.091 30 40 JKEB Cc1cccc(-c2nnc(S)n2CC(=O)/N=C2\CCCN2c2c(Cl)cccc2Cl)c1 31658985 HBHWYNNXXNVMIM-JJIBRWJFSA-N 460.390 5.075 30 40 JKEB Cc1ccc(C(=O)Nc2ccc(Oc3ccc(CC#N)cc3)nc2)cc1NC(=O)c1ccco1 32915456 RPRPQGXOSRGWKG-UHFFFAOYSA-N 452.470 5.346 30 40 JKEB COc1cc(/C=N\N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1 33368655 NIXVYGKEZUHDCD-CDSIFPFTSA-N 480.564 6.315 30 40 JKEB N=C1S[C@@H](/C(=N/c2ccccc2)c2ccccc2)[C@@H](c2ccc(F)cc2)N1c1ccccc1 35190510 NHDUOPXJCYGFFO-CLBHWCBISA-N 451.570 7.245 30 40 JKEB CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2C)n(C)c2ccccc21 38144618 SNXRLNOWMDKBQR-UHFFFAOYSA-N 451.631 6.037 30 40 JKEB O=C1/C(=C/c2ccccc2)CCC[C@H]1[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 55103867 ITHYDABYXATOJU-OCFLLYKBSA-N 457.957 5.527 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 59106005 FPYQDGNGNVKYSJ-YDZHTSKRSA-N 461.949 6.374 30 40 JKEB Cc1sc(N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)nc1-c1ccccc1 59193913 IKBIDAYTIQBWBK-MZJWZYIUSA-N 451.954 6.936 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 59194445 APIAAPCECMYXCC-LGJNPRDNSA-N 486.380 6.667 30 40 JKEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1Cl 101069910 MBRYCFZYXWCYQI-MRJHHRETSA-N 482.761 6.037 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)C1 101892176 WFELPIXASRSYHE-TVEVAFHQSA-N 451.035 7.555 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc1 215737361 ARBFNRQLXCBVIR-UHFFFAOYSA-N 459.449 5.258 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3ccc(Cl)cc3)NC1=O)[C@H](C)CC(C)(C)N2C(C)C 223602121 ORBQKSUWKLFOGL-SUVVMJBMSA-N 468.066 7.041 30 40 JKEB C=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 253589852 XVQMMBCGLUVWHV-KTPQDUIMSA-N 494.453 5.651 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c(OCC)c1 408527130 AWBAWLZWLFYYQH-DADJGAKYSA-N 472.610 6.909 30 40 JKEB O=C1Nc2ccccc2Oc2ccc(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)cc21 408721400 QKTIRISMMMHUBT-LGJNPRDNSA-N 459.845 6.617 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC#N 408905725 CZERYVKOTHCXKE-PIDRKRQWSA-N 455.539 5.402 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1cccc(F)c1 408932697 YRCINOHCBATOQV-LQKURTRISA-N 499.380 5.763 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OC 408944803 VIHNHVRNPDITRL-NSBSDQOHSA-N 485.027 7.799 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)c2C)c1 408989837 UKCJEDPSXIOUPU-QXTIGVTFSA-N 469.654 7.339 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409091171 PXURBNJPFPDHIX-RSXURMKNSA-N 461.631 6.348 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)C1=O 409130608 WTMQDOKDPZBCFY-JMIUGGIZSA-N 471.351 5.814 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 409142468 ABUYYXYBHRJTLD-UHFFFAOYSA-N 475.504 5.174 30 40 JKEB CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc(Cl)cc1 409147745 WAXFYDQIVNHRIP-XLUIZMLGSA-N 471.944 5.674 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409203725 YLMUFCNQSMEOBR-MFKUBSTISA-N 488.403 5.983 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1cccc(Cl)c1 409216194 GDOFFYRMZGVPET-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c(Br)cc1O 409231916 NAWMOXZAYIFXND-CAOOACKPSA-N 467.772 5.407 30 40 JKEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(Br)c1OCc1ccc(Cl)cc1 409371937 MSZBMHQRHBAUNK-YBFXNURJSA-N 483.789 6.903 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C)cc1 604404494 ORKWPFVDQYSAIM-MHZLTWQESA-N 485.628 6.118 30 40 JKEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC)c2ccccc12 1531289398 AVPYYWOFWFVWFN-SQAVSUBZSA-N 451.368 5.529 30 40 JKEB CCOc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385236 TZIHKBSXYYDLHH-AFUMVMLFSA-N 493.317 5.015 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1[C@@H]2c1cccc(O)c1 1282835 MGZPTDQPHGODNS-OAQYLSRUSA-N 466.994 5.588 30 40 JKEB CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccc1I)Nc1ccc3ccccc3c12 1825966 FLHKOYGMKMZWIS-DEOSSOPVSA-N 479.361 6.754 30 40 JKEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1cccc2ccccc12 2077193 AQUPWRKTDRDCSD-JVWAILMASA-N 480.973 5.393 30 40 JKEB Cc1ccc(N2C(=O)N=C(O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)cc1 2292166 RILWCXUGLLWATH-FYJGNVAPSA-N 484.581 5.721 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)cc1)c1ccc(Cl)cc1 3146095 BUHDTLWXULWBSY-MUFRIFMGSA-N 484.964 7.292 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2cc(/N=C/c3c(O)ccc4ccccc34)c(Cl)cc2Cl)cc1 3146169 OYCMWNWVFHXXFL-MZJWZYIUSA-N 485.392 6.712 30 40 JKEB CCN(CC)c1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 6078515 YYWCEWDCMKZSNE-PMERELPUSA-N 493.651 6.986 30 40 JKEB O=S(=O)(Oc1ccc(/N=C\c2cccc3ccccc23)cc1)c1ccc(Br)cc1 8733369 VILNRDNECMWOJP-XYGWBWBKSA-N 466.356 6.121 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)ccc1OCc1ccccc1Cl 8820847 HWRAMYRBUSQWQC-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n(C2CCCCC2)c1C 9201608 LGHZAQGJCYWKOD-OAQYLSRUSA-N 469.655 5.205 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9243487 AINARQNJEZXNIP-QRQCRPRQSA-N 460.555 5.373 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2c(Cl)cccc2Cl)C3=O)cc1OC 9281513 OKXYXWJGVNAZAB-UUYOSTAYSA-N 471.292 5.846 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc(O)c3)cc2)c1 9462118 LLVBXPJEPKZCAL-DEOSSOPVSA-N 498.560 5.519 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC 9788862 ASIKRUFBCUWTDC-MRXNPFEDSA-N 493.658 5.461 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)o2)cc1 9892653 GULVDJIHXPHPIU-XDHOZWIPSA-N 487.364 6.322 30 40 JKEB O=[N+]([O-])c1cccc(/C=C2\CCC(/C=N/Nc3ccc4ccccc4n3)=C2N2CCOCC2)c1 12524378 WOQSTGXPGFUMOW-RYVDBQJRSA-N 455.518 5.004 30 40 JKEB Cc1ccc(/C(=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2ccc([N+](=O)[O-])cc2)cc1 13303657 UFIFOCGOTUACDJ-YYDJUVGSSA-N 459.487 5.799 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 13548557 IUQYTBUFMJYWCO-DEOSSOPVSA-N 484.577 5.959 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)c(Cl)c1)C(=O)C[C@H]2c1ccc2c(c1)OCO2 13567848 UWQFTJRRSWMWCN-HNNXBMFYSA-N 458.341 5.886 30 40 JKEB O=C(CN1C(=O)/C(=N\Nc2cccc(C(F)(F)F)c2)c2cc(Cl)ccc21)Nc1ccccc1F 15906864 VBGICSOXWCKNPO-YQYKVWLJSA-N 490.844 5.299 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C4\C(=O)N5c6c4cccc6[C@@H](C)CC5(C)C)cc3)sc2c1 16348740 OOAKNBWLLOUSFM-DPQBRJOUSA-N 451.595 7.025 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(C)cc2)c(C)c1 16729373 KULJWYFYOXYFOZ-SANMLTNESA-N 478.633 5.402 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccc(C)cc3)[nH]c(=O)c21 16807396 GMRYHXSUWPXING-QFIPXVFZSA-N 487.625 5.580 30 40 JKEB COc1ccccc1CN/N=C/c1c(C)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 20762179 RTVTZVXSUHMLLV-WKULSOCRSA-N 452.385 6.437 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCc1ccc(C#N)cc1 20763378 RZSOMZBTVNUYCH-RWPZCVJISA-N 494.389 5.431 30 40 JKEB Cc1ccc(C)c(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1 21721930 ZPWHPDQVJQDWFL-NDEPHWFRSA-N 469.585 6.152 30 40 JKEB O=C1C(O)=C(C(/C=C\c2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 31687842 JQEIFQZQFOIUJA-PFONDFGASA-N 462.457 5.099 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1CC 59104945 LVMKJGLYAIZDFN-RINAVELBSA-N 490.379 5.248 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccc(C#N)cc4)c3C)sc3c2CCCC3)cc1 59249499 PGEHYYOHSUXAJX-KCSSXMTESA-N 492.648 7.217 30 40 JKEB CCOC(=O)/C(=N\O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 95731227 KKFBLNMRJSAFAA-FAJYDZGRSA-N 457.555 5.289 30 40 JKEB CCCCCCCCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 97998502 ZKQROSLNSFIUDC-UHFFFAOYSA-N 484.522 6.692 30 40 JKEB CC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 100068703 CAYKYWIVWONWAA-RUMWWMSVSA-N 485.543 7.673 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2 100396252 UNIORWVBSNAZBW-MBTHVWNTSA-N 464.974 6.814 30 40 JKEB COc1cc(OC)c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Br 100539554 KQSBFNXBFUVFGI-PZFZXBCHSA-N 495.398 6.275 30 40 JKEB CCOc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C)cc3C)c3ccccc3C2=O)cc1 100822228 SBJNBIJSIFBZFZ-NFFVHWSESA-N 460.555 5.072 30 40 JKEB Oc1ccc(Cl)cc1/C=N\Nc1nnc(N/N=C/c2cc(Cl)ccc2O)c2ccccc12 104079288 LYNRRHLPROYOSF-UIXGLJBASA-N 467.316 5.240 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253529646 JWDDEDFQFOCWRN-DNGGKKMDSA-N 486.693 6.154 30 40 JKEB biogenic,in-vitro C=CCc1cc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc(OC)c1OCc1ccc(Cl)cc1 408741999 MIWBWNPZXUSAPZ-BUVRLJJBSA-N 472.968 6.946 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(C)c1 408783758 QPPUZXOGFFWCSF-HDFSHUSISA-N 470.638 6.465 30 40 JKEB O=C1/C(=C/c2ccc(O)c(Br)c2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408879330 FCCIEHIESRYPKC-ORVWWNJKSA-N 475.383 6.231 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)c2ccccc12 408906926 FEFLBLUOMDZSDX-LRPYKSMDSA-N 478.617 7.604 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1OCc1ccc(C)cc1 408918591 MIGLUKFEBJCWHZ-HZHRSRAPSA-N 495.597 5.301 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC(C)C)c(OCC)c2)C2=C1CC(C)(C)CC2=O 408919016 RQVPLIIBZPDINJ-UHFFFAOYSA-N 493.688 6.968 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(OC)c2)C2=C1CCCC2=O 408920015 GHCUJPCYAAEFSY-UHFFFAOYSA-N 457.570 5.708 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C(=O)N1C 408930405 WPPYALGCSQOSPN-NHZVUIOOSA-N 457.382 6.258 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408935545 HSVJRRHXPBFDIK-VQWBVUPTSA-N 464.609 7.536 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1ccc(F)cc1 409009050 SFOYKEOSGMMCAE-ZVHZXABRSA-N 453.520 5.163 30 40 JKEB COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(Cl)c2)C1=O 409061784 HZFDJKZRKYLRRD-QRVIBDJDSA-N 476.941 6.040 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(C(=O)O)cc3)c2C(=O)NCc2ccco2)C1 409082150 RUHUQEVSVABNFC-UEVWCCFXSA-N 464.587 5.871 30 40 JKEB CCCCCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 409082283 ITNOBZVQUAMONB-UHFFFAOYSA-N 450.619 7.046 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)ccc1O 409091868 STNHLKAOFGFKRD-AQCJKUNZSA-N 480.630 6.277 30 40 JKEB COc1ccc(C(=O)Oc2ccccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409131747 WTCWEFLFPPVLIA-UHFFFAOYSA-N 475.504 5.174 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc1 409164875 OZYCBHUBUVHOJM-LPYMAVHISA-N 458.495 5.231 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)c(C)c1 409209731 HOEDNDMJWJLTCO-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(Br)cc1 409210446 IRHJUUPSNDSRMO-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N/c1ccc(F)cc1 409232250 PNNUZZZDEGWHEP-DRMKFXMXSA-N 450.491 5.496 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1[C@H](C)C(=O)O 409279955 JCJXTIBWVBJFHF-GOSISDBHSA-N 456.546 5.235 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(N2CCCCC2)cc1 409284345 UDKLBOCZMFKPOH-UHFFFAOYSA-N 476.502 5.955 30 40 JKEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1O 409290938 VSYIJAIEWRQSGC-UHFFFAOYSA-N 480.307 5.713 30 40 JKEB CC[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409316407 QAJCIGYPHITUAM-HUUCEWRRSA-N 490.829 6.385 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C2CCCC2)c1C 409318887 YNPYUNWGBRIENB-UHFFFAOYSA-N 469.427 5.917 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409347142 MPQDIHJUYREREU-ZDUSSCGKSA-N 481.836 6.208 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 707379 QNFZLXMQWXDJRV-FPMFRTRJSA-N 495.884 5.283 30 40 JKEB O=C(C1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccccc2)[C@H]1c1ccccc1)c1ccco1 1440356 ROYJQLKWYQUYDC-VWLOTQADSA-N 499.364 6.379 30 40 JKEB CCCCCCCCOc1ccc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 2074726 IZCAPPFYRHBBIR-MWAVMZGNSA-N 456.655 8.762 30 40 JKEB FC(F)(F)c1cc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc(C(F)(F)F)c1 2077409 JPTJBGZIRLXXKV-QFDQHJFZSA-N 492.246 8.361 30 40 JKEB CCCCCCCCOc1ccc(C=C2c3cc(C(C)=O)ccc3-c3ccc(C(C)=O)cc32)cc1 2176560 KDEXCHAFIUSNPG-UHFFFAOYSA-N 466.621 8.400 30 40 JKEB CC(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 2416457 MPRFVRPFZUHSGG-VULFUBBASA-N 475.599 5.067 30 40 JKEB O=[N+]([O-])c1cc(/C=N/OCc2c(Cl)cccc2Cl)ccc1Sc1ccc(Cl)cc1 3028551 QTQRCCMWMDUKGM-BHGWPJFGSA-N 467.761 7.257 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 3098476 KREMLXQVHFVPGY-QFIPXVFZSA-N 452.348 5.160 30 40 JKEB CN(C)c1ccc(/C=N/c2sc3c(c2C#N)CCN(c2ncc(C(F)(F)F)cc2Cl)C3)cc1 3125510 BYUMCLACFZUEKJ-KNBZMSCYSA-N 489.954 6.066 30 40 JKEB CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 4065141 MKAKNNQSPBLZHN-OLILMLBXSA-N 473.016 7.498 30 40 JKEB CCc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 6197643 VZWAGRHAVHUPEK-HPYKGQJFSA-N 473.613 5.961 30 40 JKEB N#CCCn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2ccccc21 8741187 VTJDRPOHBNBPEJ-CCEZHUSRSA-N 461.481 5.333 30 40 JKEB C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]21 8918246 GPGLZMVBKWLKIY-KXJJXCKJSA-N 466.750 8.516 30 40 JKEB biogenic COc1cccc(C(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)c1 8992617 GZNICVRSRNLCBG-DHRITJCHSA-N 469.493 5.339 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)NCc1ccco1)c1ccccc1N2 9264306 DVLQBFWTOPYXQS-PIIWDFAUSA-N 479.536 6.156 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O 9310567 UPATUKMYHIAPRS-FOKLQQMPSA-N 465.018 6.405 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(C[C@H]2CCCO2)c1NC(=O)c1ccc(Cl)cc1 9434485 CBJUGDWGWJYZMN-XMMPIXPASA-N 481.983 6.778 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2[C@H]1CC=CCC1 9483099 BXQUSUWIZLRSIV-PPHZAIPVSA-N 459.590 5.196 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)c2C#N)C1 9494043 DXJZXWVYIMKUBR-VIFPVBQESA-N 485.944 5.190 30 40 JKEB O=C(/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2s1)c1ccccc1 12558311 XEXCLTOXHGWGQG-QOMWVZHYSA-N 483.596 7.573 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(C)cc3)c(OCC)c2)SC1=S 13943331 SULWVDXGOMUBBB-MOHJPFBDSA-N 499.654 5.255 30 40 JKEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)Cn1c2ccccc2c(=O)c2ccccc21 14729689 DGWWQOKYTUUYLR-RFBIWTDZSA-N 461.974 5.380 30 40 JKEB Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc2c3c(cccc13)CC2 16249284 YGJVREBICSRVPM-SAPNQHFASA-N 459.976 8.012 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C(C)C)cc1 20193036 VVILKOZNZXMZAF-VWLOTQADSA-N 499.051 5.782 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)c(C)c2)nnc1SC[C@H](O)COc1ccc(OC)cc1 41690003 ZMFPXUZOWILVOG-HXUWFJFHSA-N 483.634 5.016 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccccc3OCC(=O)O)C(=O)N2c2ccc(C)c(C)c2)cc1C 58993353 KPUGWNBHAKPKLZ-CQUHNDBISA-N 486.593 6.192 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccccc1C#N 59105778 AYVFCXCOFRFHQP-ZVHZXABRSA-N 473.529 5.567 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 59399031 FZSIXZCAOWHMAS-ZMOGYAJESA-N 470.869 5.580 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCC)cc2)cc1 97961260 JBMARNOUPBCWIL-UHFFFAOYSA-N 454.651 8.384 30 40 JKEB CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCC 100112753 DHZWALZKPWZSMA-ZCXUNETKSA-N 478.846 11.268 30 40 JKEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 101313616 MDMPZMATCVIYMW-FGEDTZIGSA-N 495.575 5.239 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 102528587 WIBNXVLKGMDJKY-NPJIAGGLSA-N 466.493 5.710 30 40 JKEB COc1ccc(-c2sc(/N=C\c3cc(OC)c(OC)c(OC)c3)c(C#N)c2C)cc1OC 104168634 MEPXYDIIDRJGFT-ZMFRSBBQSA-N 452.532 5.389 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(OC)c1O 107918932 UJMMYRDAVIGGRY-HZPABMAHSA-N 470.594 6.555 30 40 JKEB CCCCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 135701395 MOFKIKISDIQWLD-NQPKZJONSA-N 484.765 8.741 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3Cl)N(C)C(C)(C)C[C@H]4C)S2)c(C)c1 260567436 LJIUFFVRNAFPSR-OLIBUNOHSA-N 454.039 6.570 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)[P+]1(C(F)(F)C(F)(F)C(F)(F)F)OC2=C[CH-][CH-]C=C2O1 334157850 INXNCSJKSBJOQK-UHFFFAOYSA-N 477.108 6.652 30 40 JKEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OCC 408573611 TYIVWQCFWHZHNE-NRFANRHFSA-N 488.997 5.611 30 40 JKEB Cc1cccc(COc2ccc(/C=N/OCc3ccccc3C#N)cc2I)c1 408593466 PQDWUOHHSCYPNG-VULFUBBASA-N 482.321 5.601 30 40 JKEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1OC 408634010 QYGRUBWTACLLJN-ODLFYWEKSA-N 474.922 5.190 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)o2)c([N+](=O)[O-])c1 408721391 QJKKXFYGBARTGM-XKZIYDEJSA-N 491.525 5.540 30 40 JKEB C=CCn1c(C)c(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc21 408820543 YKLFFCFRRKUREC-XEGDLUDSSA-N 470.662 7.190 30 40 JKEB C[C@H](Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1)C(=O)O 408850012 CTEXEEQNOBBUSB-CJYHTDBRSA-N 450.560 5.475 30 40 JKEB CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408894620 JVWZBRGWYQSLKM-UHFFFAOYSA-N 474.645 5.993 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c2ccccc12 408915634 ZDBUTCDAZSXLSB-HQAJQCFLSA-N 478.617 7.664 30 40 JKEB CCCOc1ccc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc1OCC 408921271 MRKXMUJLNTYDST-UHFFFAOYSA-N 499.651 6.530 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4Cl)c3C)S2)cc1 408955657 YBZFXHHNMRHBJU-WSDLNYQXSA-N 486.424 6.691 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1cccc(F)c1 408966471 OQVQIOSGXDMOHB-OEAKJJBVSA-N 496.991 6.657 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CCOC)C2=O)cc1Cl 409013962 OEBFXCVMFRZNLM-GVMNIQONSA-N 475.010 5.776 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccccc3F)c(Cl)c1)C1=C(CCCC1=O)O2 409047026 MBAGMOWXVIPGNP-UHFFFAOYSA-N 487.354 6.840 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1cccc2ccccc12 409070851 HAXUDABATKQJHW-NDZAJKAJSA-N 466.537 7.205 30 40 JKEB C=CCOc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1 409084496 YANJRVZPGFJQEY-QYJXRTEHSA-N 472.654 7.467 30 40 JKEB COc1cc(/C=N/c2cc(C)nn2-c2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409103388 YFKLJNPFMXLCEU-WGOQTCKBSA-N 481.961 5.361 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OCC 409148633 ZAEGRQWOEGTNAK-LTGZKZEYSA-N 455.963 5.420 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 409203671 ZZVSIXTWWNZCMN-OPEKNORGSA-N 489.207 7.127 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)S1 409246709 AQHREDSINILKNX-DHRITJCHSA-N 482.996 6.415 30 40 JKEB Cc1cccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)c1C 409268093 ZKDKRVJLFKXVFZ-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1 409284949 UXSVPCAOWRRTFJ-UHFFFAOYSA-N 492.373 5.327 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)s1 409337709 YTCXBBNBCUJOJX-NNOQLCTMSA-N 458.612 5.830 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1 409402804 GDPSMJGGXMHFFH-UHFFFAOYSA-N 452.945 6.007 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(OCc2ccccc2Cl)c1 409405746 VEIWUTLUFIODGG-UHFFFAOYSA-N 465.940 6.178 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@H](C)CC 1531245088 QAJCIGYPHITUAM-RAJWWHQXSA-N 490.829 6.385 30 40 JKEB COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 1889175162 CCKNOAYOJLVIGT-NJLNWZBQSA-N 474.588 6.263 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(Cl)ccc1OCC(=O)O 2037879257 JOEKHLFZNPCKBN-VKZLBCMESA-N 477.428 7.309 30 40 JKEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1sc2cc(OC)ccc2c1Cl 1830487 MQZCJMRPWRITKA-UHFFFAOYSA-N 472.979 6.208 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c1OC 2420640 UFMLRIRXGVHQGI-MTJSOVHGSA-N 481.298 5.302 30 40 JKEB C[C@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@H]1C 2432068 LLHBYJHDXPSLDI-XVTPHWQTSA-N 494.529 5.167 30 40 JKEB CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4ccc(OCc5ccccc5)cc4)ccc3o2)cc1 3083672 JMIBKOKKNBRSTQ-UZWMFBFFSA-N 460.577 8.122 30 40 JKEB CC1(C)[C@@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@]1(C)C(=O)O 3315216 CDDDKEJJDCTFII-PXMKGOGNSA-N 457.368 5.665 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)S2)cc1 8408177 QIARFNKIQDQMNA-YZSQISJMSA-N 466.562 6.319 30 40 JKEB Clc1ccc(COc2ccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)c(Cl)c1 8722607 SXDQWILAROUUQF-BIZUNTBRSA-N 498.413 8.176 30 40 JKEB Fc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2c(F)cccc2Cl)cc1 8782027 HKOIZFBHWVZPPJ-OZHJMBIRSA-N 466.742 7.650 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)S/C(=C\c2ccccc2Cl)C1=O 8952112 PZSBYMJDKUJOET-SXGWCWSVSA-N 454.762 6.190 30 40 JKEB C[C@@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1cccc(C#N)c1 9051576 WSBUOKISPRBMAC-SNVBAGLBSA-N 467.428 5.961 30 40 JKEB COc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1OCc1c(F)cccc1Cl 9310470 ZLXJMNAKSPXBPB-LPYMAVHISA-N 468.937 5.958 30 40 JKEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 9353601 IZDQDOPUGMLFHE-RUZDIDTESA-N 490.987 5.857 30 40 JKEB C/C(=N/OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@H]3c1ccccc1)c1ccccc1 9583877 ZENNPOFKJWMKCN-DKYOOBLCSA-N 463.497 5.057 30 40 JKEB Cc1c(C#N)c(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)n(Cc2ccco2)c1C 9634762 BVWXQZPTMCWANV-UHFFFAOYSA-N 494.507 5.222 30 40 JKEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)s1 9805140 JLJWLWMZRGTTGP-GYCJOSAFSA-N 472.006 5.261 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccc(F)cc1 12377404 GYZOJDQCAQTYHY-BSVVFNILSA-N 477.583 6.138 30 40 JKEB Cc1nn(CCc2nc(-c3ccco3)cs2)c2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 12654316 CQLFUJUFROQKAQ-VWLOTQADSA-N 484.625 6.351 30 40 JKEB O=C(c1ccccc1)c1ccc([C@H](C(=O)/N=C/Nc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 12959564 ROHWYWYGTPHXSX-SANMLTNESA-N 470.931 6.509 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc3ncccc3c2)c1 13286115 AWRLIIKLQGLUKV-NPGLLJSBSA-N 480.618 6.722 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2/C=C2\Sc3ccccc3C2=O)cc1 13306844 PNTZXMSPWJCRCI-ULJHMMPZSA-N 493.606 5.266 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2Cl)cc(OC)c1OC 13568635 YJJIRMYKSSJWFH-IUODEOHRSA-N 476.356 5.024 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13845552 WVHXFGJDLQQGRW-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(C)cc1 14082419 JJTDCHSPAJMDNL-UHFFFAOYSA-N 467.809 6.131 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1C 16805220 CLIQERPXIQDGPX-SANMLTNESA-N 455.554 5.789 30 40 JKEB COc1ccc(OCc2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 19911329 BOUSZQRAYGOKCB-UHFFFAOYSA-N 480.568 5.045 30 40 JKEB C=CCN(C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C)c1nc(-c2ccccc2)cs1 22475565 QELVAASNONFHBN-UHFFFAOYSA-N 455.543 5.493 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 59176562 UOCVVCMCHSUTOO-UHFFFAOYSA-N 450.608 5.316 30 40 JKEB Cc1nn(-c2ccccc2)cc1/C=C/C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 95116612 HXVIKKOSSLNDGQ-NTCAYCPXSA-N 465.940 6.239 30 40 JKEB C#CC1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)C2([C@@H]3c2ccccc2)[C@@H]1[C@@H]4c1ccccc1 100282383 APLDYJHJWKOWPY-KAKUHKKMSA-N 494.638 6.151 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccccc2-c2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)cc1 100287752 PHUCOFBTDVDBEG-XUIWWLCJSA-N 450.454 6.671 30 40 JKEB CC(=O)C1=C(c2ccccc2)N(C(C)=O)c2c(C#N)c3ccccn3c2/C(=N/c2ccccc2)S1 102486408 LGEJJTHKESQYJN-HYOGKJQXSA-N 476.561 5.947 30 40 JKEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102556010 YMILRCTUDKMZIM-NPJIAGGLSA-N 490.556 5.577 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 102588595 APJHKHSEVOAZIY-MRJHHRETSA-N 487.861 5.994 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 103143740 DSDFYUPLVGMRIJ-CZNAVJSXSA-N 493.644 5.930 30 40 JKEB CN1/C(=C/C=N/c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)C(C)(C)c2ccccc21 103455273 MQSJURZBEPQVPV-WBARSBDTSA-N 472.054 5.919 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C\c1cc([N+](=O)[O-])ccc1O 118918350 COCUESNLFPKATM-PEIZTMGTSA-N 454.611 5.883 30 40 JKEB biogenic CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 170414962 BVMVIQKXHCFXCY-QHCPKHFHSA-N 480.561 5.286 30 40 JKEB N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 215734363 DNIRUPYRDCXXRC-UHFFFAOYSA-N 463.868 5.903 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Oc4cccc(Cl)c4)cc3)c3ccccc32)c1 408541072 BHBGITFNXKXDFI-KCSSXMTESA-N 494.978 7.673 30 40 JKEB C=CCc1cc(/C=C2\C=C(c3ccc(OC)cc3)OC2=O)cc(OCC)c1OCc1ccccc1 408742143 NJJJKRLGNIEMQG-KOEQRZSOSA-N 468.549 6.383 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)S/C1=N/c1ccccc1 408928691 DJPAEFBVHNGRJJ-VOZWHYBZSA-N 489.037 6.166 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OC)c1OCc1ccc(C)cc1 408932259 VEXDKGGMZCXQID-TWKHWXDSSA-N 456.586 5.898 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(Br)c2)C2=C1CCCC2=O 409041310 UUTVDGQARDXRGZ-UHFFFAOYSA-N 495.211 5.351 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc4c(cc3Cl)OCO4)c2C(=O)Nc2ccccc2)C1 409088114 DFJDROLTUIXKET-ZBZBGTHFSA-N 495.044 7.284 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)S/C1=N/c1ccc(C)cc1 409175987 WNLWGIALCFODAP-KVFPXDIISA-N 474.582 6.444 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1cccc(Cl)c1 409213814 VRIHKVZDHBQCMS-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OC 409278253 CHBLHNWUMKLMCI-UHFFFAOYSA-N 459.889 5.363 30 40 JKEB CC(=O)n1c(C)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409298321 YZPCRWXQAPKPDW-UHFFFAOYSA-N 460.493 5.615 30 40 JKEB COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)C 1531135973 FYBGKBCDAYYNLH-MXAYSNPKSA-N 472.383 5.135 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 1012331 HFYQSBYYCBNFJD-XHLVNHOZSA-N 450.541 5.451 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC 2077353 RBUDDIKGHHDASV-UHFFFAOYSA-N 486.052 6.453 30 40 JKEB Cc1nn(-c2ccccc2)c(/N=C/c2ccc(Cl)cc2)c1-c1cccc(Br)c1 2186731 OMFYIKCTGUGFCU-CVKSISIWSA-N 450.767 7.014 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)C[C@@H](C(C)C)OC3 2228597 LZNPPUJSYAUONN-NRFANRHFSA-N 470.704 6.915 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(Br)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2 2347380 AFDJGEVDITYYPZ-UHFFFAOYSA-N 490.470 6.625 30 40 JKEB Cc1ccc(/C=N/n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2371599 YAXNFMWFJYONNM-NJLKOBJSSA-N 476.584 5.108 30 40 JKEB Cc1cc(C)cc(N(CC(=O)Nc2cccc(C#N)c2)c2nc(-c3ccc(F)cc3)cs2)c1 2633197 PQNZBWYVCNMULA-UHFFFAOYSA-N 456.546 6.215 30 40 JKEB CCN(CC)S(=O)(=O)c1cccc(C(=O)C2=C3SC=C(c4ccccc4)N3CCCC2)c1 3207230 RKQHTOKJNBOKNE-UHFFFAOYSA-N 468.644 5.343 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O 3338238 PTOVWSCXOQZYQT-UHFFFAOYSA-N 476.558 5.053 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1 6442298 MHRHIQBXDNFCKK-UHFFFAOYSA-N 465.578 6.335 30 40 JKEB CC(=O)Oc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C2(C#N)C#N)cc1 8427342 CAVKKIXMARFHNL-PFBJBMPXSA-N 493.950 5.550 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)nc1C 8779303 QUJAVJOFKOUTGH-MRXNPFEDSA-N 488.974 5.126 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 8782024 NNNJJLNQQUWACO-QDNBCVPFSA-N 499.748 6.376 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2ccc(C)cc2)SC1=S 8872420 AMBKTOUBZSKVBX-ZHZULCJRSA-N 490.444 5.603 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8920651 YHPJXIKAEWSTOV-QFIPXVFZSA-N 476.598 6.011 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8996536 JOLBAXNIKYRLCX-DEOSSOPVSA-N 486.593 6.666 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCCCC1)[C@H]2c1ccc(Cl)cc1 9483146 CYONLOZIFNOTMW-MHZLTWQESA-N 478.036 5.969 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1 9731359 CVKIBRBSSDIPDB-UHFFFAOYSA-N 469.625 6.321 30 40 JKEB C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12193868 DXWQUVHVGWPINZ-ILBGXUMGSA-N 451.353 6.801 30 40 JKEB Cc1cccc(F)c1C(=O)/C=C(/O[C@]1(C#Cc2ccccc2)Cc2ccccc21)c1ccccc1 13407620 SRNWPJYJJSSVAL-NSQMGQQPSA-N 458.532 6.878 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1 13810406 ARXKRBCWRNEINY-CFRMEGHHSA-N 489.553 5.691 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2O)sc2c1CCCC2 17730044 DJYVACVVCWVZQO-ZVBGSRNCSA-N 487.213 5.785 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1Cl 20763225 LDEPXPSOASIWBV-XODNFHPESA-N 493.818 6.757 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Cl)c1OCc1cccc(Cl)c1 20763245 OMZQMNUOWPUGAM-MZJWZYIUSA-N 459.373 6.103 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1OC 35164433 AFRIMLADXYGVTJ-SANMLTNESA-N 478.633 5.566 30 40 JKEB CCn1c(/C=C/c2c(F)c(F)c(F)c(F)c2F)nc2cc(S(=O)(=O)C(F)(F)F)ccc21 96019470 HIGYDIIJSLJLPO-GQCTYLIASA-N 470.341 5.216 30 40 JKEB COc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C(=O)N2CC(C)C)cc1 97466929 ZNZVMKSWIUWULK-GQCLMTPZSA-N 474.966 5.072 30 40 JKEB O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N\c2ccc(F)cc2)S1 100143584 RVILVNKSHJPXFQ-ARENAHDKSA-N 467.953 5.640 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@@H](C(C)(C)C)C3)c1 101892636 ZQWSWKBVIBVETM-HRJIBFCWSA-N 476.642 6.919 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102509522 JZRMJIDXWHWRGC-BUANBSPESA-N 488.540 5.687 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 102727517 QYAQZMWHVQCOJO-NXLSWJSLSA-N 484.577 5.802 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1 102878393 CEYVODFRIIYVAK-JBCNATCCSA-N 494.956 5.876 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 118918465 VHSUWQHYYVDVEW-CVSBKWFLSA-N 486.674 5.963 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C(C)C)SC1=Nc1ccccc1 260569461 QHLQCPWXLFRSFE-SZDZZQCSSA-N 461.675 7.201 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 408691526 BXOHXLDNINSTGQ-MDWZMJQESA-N 485.805 7.285 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)oc(-c2ccccc2)c1-c1ccccc1 408728930 WJFHNDNREONVGH-QXUDOOCXSA-N 488.974 8.468 30 40 JKEB C#CCOc1c(Cl)cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OCC 408820799 YVEVVNYKVIPZEE-MHZLTWQESA-N 457.957 6.577 30 40 JKEB Cc1ccc(Sc2oc(/C=N\c3ccc(C)cc3Br)cc2Br)cc1 408912831 SFHZEINJMCPPQU-JJFYIABZSA-N 465.210 7.323 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1 408924790 REKYKOUESHJBDI-UHFFFAOYSA-N 489.587 6.237 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccc(C)cc1 408929685 MOJPVUISIKKGOG-DBPHPPTCSA-N 475.408 5.267 30 40 JKEB C/N=C1/S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C(=O)N1C 408929781 OCMCHQSSJFHYHK-NNZXPMSNSA-N 456.571 5.077 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N1CC 408932709 YTXHFIBATGCRQV-DBPHPPTCSA-N 489.391 5.038 30 40 JKEB Clc1ccc(OCc2ccccc2)c(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)c1 408940051 NLTGNXYOUWBNMO-LCFXPADGSA-N 491.034 8.496 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccccc4)N(C)C3=O)c2C)c1 408967072 PSQHELRLMLXSMU-MLSYBWHESA-N 459.571 5.505 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccccc1C 409006930 LJVZVAVXQNCGDV-LFVJCYFKSA-N 487.581 5.303 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCc1ccccc1C#N 409013305 MVAKBBRBIBGMBI-DMGPTTAYSA-N 462.571 5.709 30 40 JKEB CCOc1cc(/C=N/c2cc(-c3ccc(C)cc3)nn2-c2ccccc2)c#cc1OCc1cccc(C)c1 409027092 YCNLGIZDZXLKAG-PPOKSSTKSA-N 499.614 7.485 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1 409041950 LKRVQTSSNTWCKU-ZRCJFXJKSA-N 484.555 5.492 30 40 JKEB CC[C@@H](C)n1c(C)c(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2cccc(C)c21 409043548 MXHUIJGQSUPNSZ-AFSLVCHRSA-N 459.409 7.250 30 40 JKEB COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(Br)o3)sc1C2 409050668 YJTNVLWICYVHRA-FBCYGCLPSA-N 454.143 5.592 30 40 JKEB COc1ccc(-n2c(C)cc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)c2C)cc1Cl 409063466 LILQIXBTRRMFHS-PPDIBHTLSA-N 466.994 5.289 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 409065758 NAAOZGHCPOMAIJ-LICLKQGHSA-N 454.762 6.448 30 40 JKEB CCOc1cc(C)c(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1C(C)C 409091334 SREGYQQNXNNBJP-OHOAJJLFSA-N 471.066 7.431 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)ccc1O 409091867 STNHLKAOFGFKRD-ALMWKJIMSA-N 480.630 6.277 30 40 JKEB C[C@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21 409133856 NNVAZIBZKSXYNV-INIZCTEOSA-N 491.385 5.267 30 40 JKEB Cc1oc(/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)c(C#N)c1C 409143752 HJHBIAQDRAKHPH-BHGWPJFGSA-N 454.280 5.768 30 40 JKEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3c4ccccc4cc4ccccc34)c(C#N)c2=O)cc1C 409196140 NMTFNKRUHZWUEX-YPKPFQOOSA-N 471.516 5.896 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1 409198947 AKOMWIAHXQGIBP-JFLMPSFJSA-N 452.938 5.824 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409251869 QTMUFCYQEPMABX-MFKUBSTISA-N 486.543 5.543 30 40 JKEB CC[C@@H](C)n1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409282691 HOZNBOFCWSFYQH-MRXNPFEDSA-N 465.395 6.090 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(Br)c1 409284494 LNKVTEFRPJFAAA-UHFFFAOYSA-N 499.590 5.028 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2-c2ccc(C)cc2)cc1 409354252 BAVKXMRUUBQJNS-WKULSOCRSA-N 455.901 7.414 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccccc1O 409412641 VRIBDDKSISLBOL-OAHLLOKOSA-N 495.674 5.486 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)c(Cl)c1 1531265019 QCYAXQOEQZEORZ-NXYZXBHKSA-N 490.829 6.215 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)CC 1531303199 IJLWBXSMVWOTNT-WBILBPDKSA-N 485.426 5.237 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(CC)CC)cc2)cc1 702693 YBGFXLLKJPCPOA-VWLOTQADSA-N 474.557 5.303 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1O 1955229 LBYHIBJASLSVMW-OPEKNORGSA-N 455.829 6.050 30 40 JKEB CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2ccccc2)sc2c1CCCC2 2278254 VPGFOEJOVWNGMB-CVKSISIWSA-N 478.526 5.682 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCc4ccc(F)cc4Cl)ccc3C2=O)cc(OC)c1OC 2416467 YFKAGZKOADSZOG-WNFQYIGGSA-N 470.880 5.700 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(C)=O)c2)c1 2628478 YQVKCEQOFZUYJO-UHFFFAOYSA-N 498.988 5.185 30 40 JKEB C=CCc1ccccc1OCCOc1ccc(Br)cc1/C=C1\SC(=S)N(C)C1=O 2962182 VQTMXQAPTIECNA-ZHZULCJRSA-N 490.444 5.466 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1)c1ccccc1Cl 3206615 MJXZZGFQTIKXME-FDAWAROLSA-N 479.919 7.083 30 40 JKEB COc1ccc(-c2c(C#N)c(SCC(=O)c3cccs3)nc3c2C[C@@H](C(C)(C)C)CC3)cc1 8396478 PQZLFIZRGDRPAD-SFHVURJKSA-N 476.667 6.816 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)cc1 8448586 RRHRQJOGMIQELQ-UHFFFAOYSA-N 469.541 6.166 30 40 JKEB CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 8449017 AEXALQJANPJLSH-UHFFFAOYSA-N 483.693 7.863 30 40 JKEB Cc1c(-c2c(F)cccc2Cl)noc1-c1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1 8762083 AGNUYJYXNIKNST-UHFFFAOYSA-N 464.287 6.344 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 8837700 SDSHIHUIWLWRAT-JOCHJYFZSA-N 458.514 5.835 30 40 JKEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1c(C)nn(-c2ccccc2)c1Cl 8846719 MIOHDORLIAOWSR-WRPOGVCQSA-N 476.964 5.065 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8859695 VSAJHOTTWCZYEI-DEOSSOPVSA-N 492.959 5.311 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1 8995701 JVXLQRFHVGDCPB-UKJJDJLKSA-N 478.636 7.476 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9123747 MFWYBVZBXBKQMG-FQEVSTJZSA-N 491.550 5.666 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3OC)sc2c1 9186795 CFTGFPXNDGWFQM-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 9360880 WOGBZNCGJDZUOT-QFIPXVFZSA-N 476.504 5.920 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(O)c(OC)c2)cc1 9379973 SCVMWBMZUYSEGV-QFIPXVFZSA-N 499.441 5.211 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)o2)c1 9461140 GOBQNQDAYKRCIR-JOCHJYFZSA-N 474.538 5.606 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1 9730353 YOPFNTBQHFAIRR-GJZGRUSLSA-N 461.418 5.796 30 40 JKEB O=C(/C(=C(\S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1ccc(Cl)cc1Cl 12566826 VJXZWISMSLEKBL-UHFFFAOYSA-O 468.332 5.933 30 40 JKEB COc1ccc(OC)c(-c2cc(C(F)(F)F)c(C#N)c(SCc3nc4ccccc4[nH]3)n2)c1 12951639 ZJLPDKZQMFVPAN-UHFFFAOYSA-N 470.476 5.825 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)N3c4ccccc4CCc4ccccc43)c(N)c2c1C1CC1 13577382 LMIXWLRENNNRJF-UHFFFAOYSA-N 451.555 5.287 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)ccc1OC(=O)c1ccco1 13940593 LWTQRHPUUKTRIX-WYMPLXKRSA-N 498.358 5.839 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(OC)c(OC)c1 14083731 FSMRMSXBOVXLBP-UHFFFAOYSA-N 452.580 5.003 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c1)Sc1ccccc1N2 14671935 OWWUKIJMKSQKCE-VWLOTQADSA-N 472.522 6.080 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc4ccccc24)CC[C@@H](C(C)(C)C)C3)cc1 15946473 QQFFXUJTOMVTBR-PGYFOQMFSA-N 496.676 8.064 30 40 JKEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F 16713712 CDSQNKHXRGWTLN-VWLOTQADSA-N 474.532 5.342 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 22611932 ILBFQLYDJKWIBY-LYZGTLIUSA-N 471.597 5.933 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1cccn1-c1cccc([N+](=O)[O-])c1 24543276 CLBJLFFOKMSWED-MUUNZHRXSA-N 463.537 6.739 30 40 JKEB C=CCOc1ccc(/C=C/C(=O)N(c2ccc(C)c(F)c2)c2nc3ccccc3s2)cc1OC 32722603 VETFTWVQAQDUOW-SDNWHVSQSA-N 474.557 6.695 30 40 JKEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(OCc3ccc(Br)cc3)cc2)c1C 33728095 XQZIWPHVFCZVHF-VULFUBBASA-N 485.451 5.254 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc2c1 38180016 OMWDGBHPFKMFMF-WOLHVBPDSA-N 494.345 7.135 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(F)cc4)NC3=O)c2C)c(C)c1 59105963 NTICIEQBAUQDBC-LPYMAVHISA-N 463.534 5.220 30 40 JKEB COc1ccc(-c2nc(/N=C/c3cccc(Br)c3)sc2-c2ccc(OC)cc2)cc1 59464300 SSUSJXFKAFBJQV-CVKSISIWSA-N 479.399 7.007 30 40 JKEB CN(C)c1cc(C(F)(F)F)cc(-c2ccc(/C=N/OC(=O)Nc3ccc(Cl)cc3)cc2)n1 91695266 MGGRAJMZPMBMGW-UVHMKAGCSA-N 462.859 6.069 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 101294521 AEOUWHRTNSNYLY-MOBKVPTQSA-N 488.590 5.857 30 40 JKEB CCc1ccc(N/N=C2\C(=O)C(c3nc4ccccc4s3)=C(N)N2c2ccc(OC)cc2)cc1 102948878 CXLUHVXGUSXSGD-QCWLDUFUSA-N 469.570 5.010 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@H]4C)S2)c(C)c1 260567505 LPFCCLYYEJJART-PUDRWSQFSA-N 461.675 7.004 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC 408538812 CAIMXYLBVXVHHN-PYCFMQQDSA-N 480.630 5.656 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccc(Cl)c(Cl)c1 408595111 VQIQYBRNESOSFB-CCVNUDIWSA-N 455.341 6.393 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408796334 OTSMNNUHGSJKGZ-OAQYLSRUSA-N 476.872 5.250 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OCC 408815810 SFOUWEYRJQCYOJ-UNOMPAQXSA-N 461.370 5.604 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@@H]4C)C3=O)c2C)cc1 408866565 HZRAPGXWXOXFRZ-VMHZMCEKSA-N 483.681 7.585 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 408901470 FPMLTELKKLVIAB-LPYMAVHISA-N 493.009 6.205 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2O)S/C1=N\c1ccc(C)cc1 408906721 JWGQDOHVNMJAOX-ZUJMPGSOSA-N 496.224 5.850 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N\c1ccc(C)cc1 408912105 LQJSTTKEULROOI-BVGVAWRYSA-N 460.555 6.056 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(=O)N1CC 408914647 VNLYDMRAMMERII-HUOZHCEOSA-N 461.543 6.350 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OC)c(OCC)c2)C2=C1CCCC2=O 408920568 KELGRPAPTSWYBD-UHFFFAOYSA-N 488.422 5.680 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc2ncccc2c1 408966862 OONAPYIXYADEER-UCQKPKSFSA-N 458.974 6.187 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)Nc1ccccc1C 409063217 IUONFDLJXDGAMZ-MUFRIFMGSA-N 473.598 5.974 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1cccc(I)c1 409072504 CJFQRJKZLFJDDR-KIBLKLHPSA-N 484.263 5.559 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c1 409080212 MXWDJCYKCLVVMD-MUMMCSRCSA-N 450.604 6.181 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(Br)o3)c2C(=O)Nc2ccccc2)C1 409083319 VABVIVPIQIPIKN-OPAMSOAESA-N 485.447 7.258 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc([N+](=O)[O-])c3)c2C(=O)Nc2ccccc2)C1 409084788 XZCQKTMBWKGCSD-ZQZJVFIWSA-N 461.587 6.810 30 40 JKEB CCOc1c(Cl)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl 409127910 DEOSZQQQUIOLRE-DHDCSXOGSA-N 455.750 5.446 30 40 JKEB Cc1cccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)c1C 409208550 CGIITOVGQVJQQM-FSJBWODESA-N 470.279 6.425 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2ccccc12 409215307 XDYMRWKQUHSVGK-VULFUBBASA-N 461.861 7.161 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1OC 409286352 PTQVPMBWTNZARK-QGZVFWFLSA-N 495.501 6.150 30 40 JKEB CCOc1c(OC)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409292722 FYIYORAJZBTEDL-UHFFFAOYSA-N 497.473 5.380 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c(Br)c1 409314434 GCUIZZVARDVEFH-UHFFFAOYSA-N 493.199 5.155 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1 409325174 XOFLOPXHNUBTIY-UHFFFAOYSA-N 478.415 6.145 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(OC)c1OC 409341062 CJQGWGMZFNKUQG-JAIQZWGSSA-N 486.977 5.069 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 409355297 CQHXRNOYKRWJMG-UHFFFAOYSA-N 474.731 5.524 30 40 JKEB CCN1CCN(/C(=N\c2sc(-c3ccccc3)nc2-c2ccccc2)c2ccc(C)cc2)CC1 606422335 NVSCKRZADPTWLL-QVTSOHHYSA-N 466.654 6.501 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccccc1Br 1531186229 DSSLMCOUHFTZIH-JJFYIABZSA-N 463.173 5.101 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(F)c(N2CCCC2)cc1C 1531311723 CBTXCHZBIPAQQX-PJAVDKHJSA-N 485.401 5.602 30 40 JKEB COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccccc1F 1531383037 VJQZLDVNLYLEBF-FDAWAROLSA-N 479.511 5.672 30 40 JKEB Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)OC(C)C 1531385722 YEDRJIBNOZGRGP-OCSSWDANSA-N 478.552 5.160 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 654419 VBNKRWOCTJZNRR-UHFFFAOYSA-N 488.422 5.527 30 40 JKEB C=C(C)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1240643 IQFSYAFSOAJKNN-IBGZPJMESA-N 480.659 5.114 30 40 JKEB COc1ccc(OC)c(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1 2097976 YPGBSVRTBDIYGI-FMCGGJTJSA-N 467.315 5.662 30 40 JKEB biogenic Cc1cccc(C)c1NC(=O)CSc1nsc(SCC(=O)Nc2c(C)cccc2C)c1C#N 2269678 IKVSLGIYWYMEIR-UHFFFAOYSA-N 496.683 5.710 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 2353950 VSLXVHJEYCCFEV-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(OC(=O)c2ccccc2)cc1 3663823 KZCQLTYWALXTCR-PMERELPUSA-N 473.572 7.369 30 40 JKEB CCOC(=O)c1sc(N/N=C/c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)nc1C 4291122 MHCFWYNESFHQNU-OPEKNORGSA-N 494.400 5.969 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 6073600 DZWTXCQVAIEULZ-UHFFFAOYSA-N 470.638 6.219 30 40 JKEB CCc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N 8441309 DWXIZQXXPBHODC-UHFFFAOYSA-N 463.606 6.889 30 40 JKEB COc1cccc2cc(-c3csc(N/N=C(\C)c4ccc(Cl)c(Cl)c4)n3)c(=O)oc12 8834663 HOLUJKDZGHMBAR-OPEKNORGSA-N 460.342 6.068 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 9008723 RWPTURWXFFTRHI-FQEVSTJZSA-N 464.474 5.128 30 40 JKEB COc1cc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc(OC)c1OC 9008819 KQQKBJZUMRLSFR-LQKURTRISA-N 499.575 5.447 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 9046477 XUOLNOCUXBMEJS-QFIPXVFZSA-N 474.513 5.535 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc2cc(Br)ccc2o1 9260886 KTGQCBXOOWNSCU-UHFFFAOYSA-N 499.390 5.379 30 40 JKEB C=CCn1c(/C=C(/OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)nc2ccccc21 9273772 KZXVWCYJWMZFBK-XQNSMLJCSA-N 470.441 5.394 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccccc1 9350446 DWTIEYPWBNQHCD-ONQGDUAMSA-N 484.596 5.029 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 9374883 YOVMLPUABRNABP-FLQJWANXSA-N 459.929 5.921 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)cc2)c1 9464099 LSBDIZHXRNNJGW-AREMUKBSSA-N 497.551 5.032 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 9504710 HVOBWUIEZLZADO-MUUNZHRXSA-N 492.063 6.405 30 40 JKEB COc1ccc2c(c1)CCc1c(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)noc1-2 9597960 WFZSOGLSFMECFP-HNNXBMFYSA-N 461.587 5.785 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1cccc(C(F)(F)F)c1 12403906 ONUXNLZWORUPKZ-PKAZHMFMSA-N 463.872 5.673 30 40 JKEB C=CCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1 12692608 VZVHKYRVNJLAGE-FMIVXFBMSA-N 458.008 5.771 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 12951675 ICSWZTZNFSNFLQ-PUMJACMASA-N 484.335 6.096 30 40 JKEB N#CC1(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)o2)CCCC1 13164297 NVPUZRQSEBWLTG-UHFFFAOYSA-N 489.988 5.650 30 40 JKEB C=CCn1c(S[C@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(C(C)(C)C)cc1 13164955 WZFYQJMEKBHVSP-OAHLLOKOSA-N 451.621 6.393 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N 13810542 JSRDAVDOPIOHGL-LGPLSSKUSA-N 493.746 6.270 30 40 JKEB Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/Nc2nc3ccccc3s2)cc1C 13893171 RLQVMJRJNAMPFB-MFKUBSTISA-N 462.531 5.725 30 40 JKEB CC/N=C1\S/C(=C\c2ccccc2OCc2ccc(I)cc2)C(=O)N1CC 13893401 GULXIFXCWFIYBJ-QFGKFHJGSA-N 492.382 5.182 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133826 IBJLIXZLKUCNTD-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 14134243 IHQSIHFHQMLTNE-UHFFFAOYSA-N 478.662 6.131 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Cl)c1O 15015654 RZYDSFAANMOMGZ-DHDCSXOGSA-N 453.745 5.098 30 40 JKEB CCN(CC)c1nc(N/N=C(\C)c2ccc(NC(C)=O)cc2)nc(Nc2ccc(C)c(Cl)c2)n1 15161978 RPMFEFBUFNLFRK-WCMJOSRZSA-N 481.004 5.218 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 16733816 QQKTZHRLNQCBRB-AREMUKBSSA-N 489.568 6.026 30 40 JKEB C=CCN(CC=C)Cc1c(O)ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc12 19793019 YQMUGGZRQWPYFR-UHFFFAOYSA-N 465.855 6.137 30 40 JKEB C=CC[C@H]1Cc2c(Br)cc(Br)c(Br)c2[C@H](CC=C)N1 19863788 NYJWXZCVBOZRFZ-ZANVPECISA-N 450.012 5.682 30 40 JKEB biogenic,in-vitro CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C(C)C)cc1 20219492 LQVVJIGXMBVRDZ-AREMUKBSSA-N 488.632 5.076 30 40 JKEB COc1ccc(/C(=N\c2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(C)cc2)cc1 33422664 VMBMVCDFMGZAAA-ORIPQNMZSA-N 465.509 6.337 30 40 JKEB COc1ccc(OC)c([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)c1 35671873 CMZZNIRKDIWORA-HSZRJFAPSA-N 496.995 5.435 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 35973764 MXVLQFLCMMMBMC-IFTMGIRTSA-N 459.586 5.789 30 40 JKEB CN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)/C(=N/c1ccc2ccccc2c1)c1ccccc1 40157840 IWYQNJQEWYYMFD-SJCQXOIGSA-N 461.521 5.344 30 40 JKEB CCCCCCCCCCCC1=C(O)C(=O)C=C(Nc2cc(OC)c(OC)c(OC)c2)C1=O 100392827 DGZKFXBMHAHPHG-UHFFFAOYSA-N 459.583 5.893 30 40 JKEB biogenic,in-vitro O=C(CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1)c1ccc(F)cc1 100457537 MSGAUVSSXJJQBZ-NSKAYECMSA-N 491.396 7.173 30 40 JKEB CCOCCN1C(=O)/C(=C\c2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N/c1ccccc1 101633439 MSWGRVBOWAFJQD-SNEUTOQVSA-N 495.648 6.639 30 40 JKEB CCCCCCCCCOC(=O)C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 102429962 UGESCLNPQMDZKH-UHFFFAOYSA-N 497.103 7.063 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 102734059 QMXBYOCXGFAURR-NPJIAGGLSA-N 479.617 5.395 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102872678 ZKVALWRNZSEDGO-MRJHHRETSA-N 492.578 5.391 30 40 JKEB CCCCCCCCc1c(O)n(-c2ccccc2)c(SCCN(CCC)CCC)nc1=O 102930121 LWARCKMYLPKMSD-UHFFFAOYSA-N 459.700 6.055 30 40 JKEB CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N/c1ccccc1 103686930 MDOCIXOXWKAABM-KBCCKEIDSA-N 467.594 6.397 30 40 JKEB CCCCCCCCCCCCCCCC(=O)N(c1ccc(N)cc1)[C@@H](C)CCCN(CC)CC 104152023 POBNZPSYGGCKCI-NDEPHWFRSA-N 487.817 8.594 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1OCC 106897449 CTFWVYMEJQUOIQ-SILNSSARSA-N 465.637 5.501 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@@H](C=O)[C@@]34C)[C@@H]12 253500953 SLWJVQQNDGLXTK-UUQRYQJOSA-N 470.694 6.124 30 40 JKEB endogenous,in-man CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1 255935882 BCIRKWKMBBRVDF-MRXNPFEDSA-N 466.632 5.942 30 40 JKEB CCOC(=O)CN/N=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 408733093 WBAZPIXSEWVYFZ-VEILYXNESA-N 468.513 5.206 30 40 JKEB C=CCOC1=CC[C@H](C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)C=C1 408737092 IHFPMGRZAJYBOH-JOCHJYFZSA-N 494.595 5.881 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(Cl)c3O)S2)cc1 408740473 GFYIARWLVSKTGO-OVCLIPMQSA-N 453.745 5.098 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1sc2c(c1C(=O)Nc1cc(C)cc(C)c1)CCCC2 408830581 YQVGDXKYMKECBC-BIZUNTBRSA-N 492.644 7.412 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)S/C1=N\c1ccccc1 408912385 QBSFKUGYWKCCDU-XJBRANNNSA-N 476.573 6.427 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408913477 VBLMWWNPQBCWSH-CFRMEGHHSA-N 470.869 5.580 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)cc1 408922778 GMWXRGCEHWDRTO-JVWAILMASA-N 464.974 5.693 30 40 JKEB CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccc(Cl)cc1 408960084 JEWLUCIRNSTOSX-KAJIUBQISA-N 492.984 6.241 30 40 JKEB COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=Nc4ccc(C)cc4)NC3=O)c2C)c1 408963127 ADEYODJDQCMTLL-OEAKJJBVSA-N 459.571 5.389 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc(Br)c1OCC#N 408987020 UQJYCHAIBMHRRB-MFOYZWKCSA-N 492.782 5.214 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2cn(Cc3ccccc3)c3ccccc23)sc2c1CCCC2 409076695 BWPFAAQPYYIZGJ-KYHGBAKBSA-N 493.632 6.904 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc(OCC(=O)O)c3)c2C(=O)Nc2ccccc2)C1 409085124 NTKUPUVEYXDLDC-KQACQGCHSA-N 490.625 6.365 30 40 JKEB CSc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc1 409088787 YDUPGIDDXHSHSX-IUUQDGFPSA-N 497.129 8.277 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccccc3C#N)c2C#N)C1 409093359 ZBDJRIZHVGFEED-CISRBEIWSA-N 453.611 6.972 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409093852 AYFXAXVUHAGBFE-VPUKRXIYSA-N 492.885 5.534 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(Sc4ncccn4)o3)sc3c2CCCC3)cc1 409099220 QXONAWQGCUKRTR-RWPZCVJISA-N 474.611 6.472 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409125597 DAXBZKSFNGDKED-HXUWFJFHSA-N 474.340 5.037 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)c1OCc1ccc(C(=O)O)cc1 409191019 YOQDXVQBTDGXKH-HMAPJEAMSA-N 474.538 5.172 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccc(F)cc1 409218920 YKYNWUZSJUJFDQ-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB CCCOc1c(I)cc(/C=N/c2cccc(Cl)c2C)cc1OCC 409219680 SZUGWTMUEPXCJU-WSDLNYQXSA-N 457.739 6.191 30 40 JKEB CCOc1ccc(Br)cc1/C=C1/S/C(=N/c2ccc(OC)cc2)N(CC)C1=O 409237697 BGDAHFZGZCXBCA-TZIVZOBOSA-N 461.381 5.480 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\C4CCCCC4)N(C4CCCCC4)C3=O)cc2)cc1 409240174 FTCNGLVZTFCTCJ-FFKKSUQSSA-N 490.738 8.084 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC(C)C)cc3)cc12 409281229 MBGZWZOEERGNNO-UHFFFAOYSA-N 453.498 5.488 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Br)ccc1O 409287587 WXXJSLNSTAAMBX-UHFFFAOYSA-N 494.732 5.813 30 40 JKEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1O 409307702 USEQIVUKBIXOHG-UHFFFAOYSA-N 473.838 5.332 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1C 409355826 LSCOHEHYLWWABQ-UHFFFAOYSA-N 472.998 5.053 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)ccc1OCc1ccc(Cl)cc1 409377514 HQGDGPGLTHCCTD-WCMJOSRZSA-N 498.922 7.663 30 40 JKEB CCCCCCCCCCCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)F 575330480 PRRUEJJPWWTVPO-MRCUWXFGSA-N 462.578 10.417 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 1531385729 UZBQUCFWHHVGEA-RWPZCVJISA-N 460.320 6.513 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1 660140 BBMJEAYRKMNQHG-UHFFFAOYSA-N 472.591 6.193 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccn1-c1cccc([N+](=O)[O-])c1 820721 JKBAOVBIZRCOFX-NDEPHWFRSA-N 463.537 6.848 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 1440052 PNNPWRDWIKFQGU-XDBZFTIUSA-N 486.568 5.701 30 40 JKEB Oc1cc2ccccc2cc1-c1nc2cc(/N=C/c3cc(Br)cc(Cl)c3O)ccc2o1 1882738 FZGVWYLXYXWSEM-KKMKTNMSSA-N 493.744 7.226 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 2151216 RUXHMNKIQJSCIF-XMMPIXPASA-N 454.957 6.004 30 40 JKEB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 2327511 NHDQHVOHBGJOOL-LBPRGKRZSA-N 468.570 5.619 30 40 JKEB Oc1c(Br)cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1Br 2748608 SRDRPAGYZAGPGD-KPSZGOFPSA-N 498.027 5.545 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3ccccc3o2)oc(-c2ccccc2)c1-c1ccccc1 3357975 OHEUBDUTVDEAHO-UHFFFAOYSA-N 451.507 6.357 30 40 JKEB Cc1cccc(F)c1C(=O)/C=C(\O[C@]1(C#Cc2ccccc2)Cc2ccccc21)c1ccccc1 4273516 SRNWPJYJJSSVAL-DMFZDPSVSA-N 458.532 6.878 30 40 JKEB Cc1ccc(C(c2ccc(/N=C/c3cc([N+](=O)[O-])c4ccccc4c3O)cc2)c2ccc(C)o2)o1 4280958 YNNOQFNPCOYAMR-MUFRIFMGSA-N 466.493 7.187 30 40 JKEB CCCCCCCCOc1ccc(/N=C/C=N/c2ccc(OCCCCCCCC)cc2)cc1 8398133 PWCAFGKZDMKTKL-QBRCKEFASA-N 464.694 9.270 30 40 JKEB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2c1 8441537 CJKVNUKXGXYFDX-FQEVSTJZSA-N 479.649 7.547 30 40 JKEB N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1S[C@H](C(=O)O)c1ccccc1 8451087 FMQQBADJKRDHJR-IXQOCIMPSA-N 472.532 6.358 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@@H]12 8763177 RFDKIHZDUCQJAN-HEZGKNCBSA-N 495.704 5.816 30 40 JKEB biogenic O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820828 CUDJQOAGPUBDEK-NDENLUEZSA-N 489.811 7.117 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3)sc2c1 8837568 XVSVXHMDPJAETB-FQEVSTJZSA-N 462.552 5.539 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8894488 OJWDMGRDQYKBNU-SANMLTNESA-N 496.632 7.073 30 40 JKEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9272965 VTCPTSZDDCYPDE-HNAYVOBHSA-N 466.748 5.404 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9425060 UODSKSSZYPDBHY-XHCCPWGMSA-N 467.565 5.393 30 40 JKEB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 9624670 IKDPVIOSESRADE-QGZVFWFLSA-N 485.675 5.340 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@H]2c1ccccc1Cl 9846566 UXFLIHCXUGTRJJ-NDEPHWFRSA-N 457.017 7.199 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccccc1C#N 9907464 ADUUCUGAIGSYPU-CVKSISIWSA-N 483.593 6.044 30 40 JKEB C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 14241426 IAVNAKJVFYXWPM-FQEVSTJZSA-N 489.428 5.130 30 40 JKEB CC(C)(C)c1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc(C(C)(C)C)c1O 15015626 PRUUKLCBMGIIFH-UYRXBGFRSA-N 487.463 6.641 30 40 JKEB N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 17200545 BBRGKLDFCBKBOC-UHFFFAOYSA-N 477.611 5.086 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(Cl)cc2)c1=O 28539007 RWFAJXILGQOSGP-UHFFFAOYSA-N 463.788 5.276 30 40 JKEB CCOC(=O)[C@@H]1CCCN(c2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)C1 32594136 ROWALGQTFKJWFS-GOSISDBHSA-N 465.937 5.225 30 40 JKEB S=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H](N2CCCCC2)C12CCCCC2 33435876 ARLNRUMCGFKSAR-QDHXDVMYSA-N 475.746 7.006 30 40 JKEB CO/N=C1\C[C@@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(OC(F)(F)F)cc1 33601581 LUVGGLXPGYLWAX-TWJNAWRHSA-N 470.535 7.273 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 33662495 QJAMCBNXZDMKDZ-JVWAILMASA-N 463.522 5.566 30 40 JKEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@]12C[C@H]1CCCC[C@]1(O)O[C@@H]2c1ccc([N+](=O)[O-])cc1 33937850 RQSSZUNRONENJF-CABVPQMVSA-N 478.501 5.276 30 40 JKEB CCCCCCCCCCCC[N+]1(CCNC(=O)COc2ccc(Cl)cc2Cl)CCCC1 68576520 DOAYDOITGLLPRC-UHFFFAOYSA-O 486.548 7.020 30 40 JKEB COc1cccc(C2=NN(/C=N/Nc3nc(-c4ccccc4)c4ccccc4n3)[C@@H](c3ccccc3)C2)c1 95116796 NSKQRXOMBBNHPI-PUFQGMHOSA-N 498.590 6.512 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100202010 DFMXKDNKYJHLNZ-SCMILFJUSA-N 457.624 6.294 30 40 JKEB FC(F)(F)c1cc(/N=C\C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 100388032 YRUIBEKLLDGFKP-OFVINRFISA-N 494.279 8.090 30 40 JKEB CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC 100503563 YCDDROOKYSSFOV-MHZLTWQESA-N 484.762 8.056 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 102368749 HQTZCNUUFIRKTL-AYWGPLOBSA-N 462.933 5.144 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102502462 MOOHCOVKBZLQSF-AYWGPLOBSA-N 472.541 6.185 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C 102865938 GDIYQCSQHIINRW-MOBKVPTQSA-N 491.415 5.072 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102879836 ANHYTPWEHXYVCC-HOGKFDNTSA-N 458.514 5.679 30 40 JKEB CCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCC)C[C@@H]2CCCC[C@H]2C1 104377664 BERHNXKJJWZWDI-HEVIKAOCSA-N 490.925 11.245 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N\NS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 118924642 LWKASFZCKOJSCS-QMMGVJQZSA-N 498.689 5.524 30 40 JKEB Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1Cl 408567548 OMJPQOJZGADRCH-DHRITJCHSA-N 463.881 5.914 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)c2C#N)C1 408582724 POLPLNQYOYKQJX-CQSZACIVSA-N 466.636 5.072 30 40 JKEB CCCCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408877762 WWDULCVXZACVRU-VTJBCSKHSA-N 498.692 8.201 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)c2ccccc12 408911407 JGMULNXLRRLDTL-JTXWBVMGSA-N 498.692 8.264 30 40 JKEB COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1OCc1ccc(Cl)cc1 408918995 RNUIHOIQLBJORH-KBKYJPHKSA-N 473.754 6.522 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=N\c2ccc(I)cc2C)c1C 408960661 NNFUPWPGCYDOQD-QFEZKATASA-N 456.371 6.629 30 40 JKEB N#Cc1ccccc1COc1ccc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1Br 408979237 LPBGVZXQFKYLLM-UHFFFAOYSA-N 481.353 6.083 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409034772 QZQCFOGNFQBLTN-JBQSXSRFSA-N 488.190 6.158 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1Br 409062203 POZXMYRGHZBXII-HPJGCCTDSA-N 475.364 5.170 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2)o1 409080790 MWROGGZSRRIXBJ-GYOGRMKZSA-N 462.480 5.312 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409083905 WQFRWMUXVCKEEX-MELSTYLASA-N 491.701 7.019 30 40 JKEB COc1ccc(COc2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2)cc1 409085432 ZAECJQSZEUIUJR-BKXZIFFXSA-N 458.627 7.109 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(C(C)(C)C)cc1 409090086 OPYNHRTVQMWUEB-CCVNUDIWSA-N 458.484 6.765 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)sc2c1CCCC2 409092037 SKXXVLAPONXBQY-MUFRIFMGSA-N 463.643 6.728 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2C)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409111119 BBMIZLLRXUEKJE-UHFFFAOYSA-N 486.033 6.464 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409153794 MWIPXHOUVBSZMW-YDZHTSKRSA-N 460.942 6.027 30 40 JKEB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409169094 PQHBAXSIZDFZRA-YBFXNURJSA-N 457.349 5.346 30 40 JKEB CC(=O)Nc1ccccc1SCC(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 409189833 JBJKCQJZELZIJZ-UHFFFAOYSA-N 467.550 6.174 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N/c1ccc(OC)cc1 409229185 KWLNFOOGCAUEBQ-QCJXNBJVSA-N 473.381 6.886 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3ccc(Oc4ccccc4Cl)cc3)o2)c(Br)c1 409231647 DSCGICYNYOLRHR-JFLMPSFJSA-N 466.762 8.214 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)S1 409238781 NTMQUAUTORXWKF-WGOQTCKBSA-N 485.008 7.272 30 40 JKEB CC[C@H](C)Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409299909 SXWTVQPSBKDEES-HNNXBMFYSA-N 456.384 5.516 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409362698 SKOQAZITHYGVPR-UHFFFAOYSA-N 477.030 5.729 30 40 JKEB C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 409378246 NXJRESXAKJHLLL-JFENUBAZSA-N 460.914 5.107 30 40 JKEB COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC 781234 WXPUMAVDFOCUSY-GYCJOSAFSA-N 497.613 5.087 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)s1 2099646 RIMBHAOFZJHIQG-LICLKQGHSA-N 497.881 7.751 30 40 JKEB COc1cc(Br)c([C@@H]2Nc3c(ccc4ccccc34)C3=C2C(=O)CC(C)(C)C3)cc1OC 2178002 ZDIBFQBDNNULFL-SANMLTNESA-N 492.413 6.929 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1cc(Br)c2c(c1)OCCO2 2292139 SDDQLVARKKBKKT-FBCYGCLPSA-N 491.961 5.202 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC)C2=O)cc1C 2301659 XQLAINHTGRVNGH-ULJHMMPZSA-N 489.666 6.414 30 40 JKEB FC(F)(F)c1cccc(-c2nnc(-c3cccc(C(F)(F)F)c3)c3ncc(C(F)(F)F)cc23)c1 3134930 GIGOAXJBZSABMG-UHFFFAOYSA-N 487.325 7.415 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)nnc12 3311317 XVUYHSQYOSTBCR-RUZDIDTESA-N 480.593 5.563 30 40 JKEB Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl 3321420 YNEVFEYQBQEPPL-OAHLLOKOSA-N 492.069 6.698 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2OCC)c1C 3438719 TVBPREILHVVKJP-UHFFFAOYSA-N 473.602 5.307 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)N2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4066750 HMHRLZCEKAQIIO-VWLOTQADSA-N 450.623 5.482 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)c(C)c1 4089350 BNTXZZBUWGYQBU-GZCDXWOBSA-N 471.651 6.520 30 40 JKEB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 8396195 WRUJZMBXFRCCIH-XKZIYDEJSA-N 494.403 6.048 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3ccccc3C)c2C)C1=O 8438398 RKYKDWUNGSMTCX-JLPGSUDCSA-N 472.610 6.255 30 40 JKEB CCc1sc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccccc1Cl 8441820 KGTIMPYQSCHGKF-XMMPIXPASA-N 472.006 5.684 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)S/C1=N/c1ccccc1 8452010 PSPFZFMAOVCXJP-SXQFYSGESA-N 487.581 5.337 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 8996473 GIJSSNUGCGPVSJ-FQEVSTJZSA-N 476.554 5.144 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3F)sc2c1 9435425 MVGTZUHHPGKYMK-QHCPKHFHSA-N 472.541 6.089 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)cc2)c1 9464100 LSBDIZHXRNNJGW-SANMLTNESA-N 497.551 5.032 30 40 JKEB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C#N)c1 9469270 LGZJTDZECYGITC-CQSZACIVSA-N 495.395 5.627 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 9780973 CTRMAKQYLMDLJF-OAQYLSRUSA-N 458.587 5.105 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(=O)c3cccc(C)c3)c(OCC)c2)SC1=S 9805488 LYMGRFFCZRQYGL-UYRXBGFRSA-N 474.003 5.654 30 40 JKEB COc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)ccc1OCC#N 10131245 QYDMZKISFVPXBY-LSDFYIEESA-N 453.608 5.535 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C4\C(=O)Nc5ccc(C)c(Br)c54)cc3)sc2c1 12491679 NJHSDXZQDANOPQ-UHFFFAOYSA-N 462.372 6.416 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)N(C)C1CCCCC1 12566149 WBMPFGGRFXXESJ-UHFFFAOYSA-N 456.656 5.224 30 40 JKEB Oc1ccc(Br)cc1/C=N\Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 13303303 ZJRSBVMXLQEYMT-WGARJPEWSA-N 463.310 5.864 30 40 JKEB CCCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 14271511 HAKAVFAVWUEFNR-KRWDZBQOSA-N 469.676 6.076 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C\c2ccc(C)o2)sc2c1CC[C@@H](C(C)(C)C)C2 15945856 MKTWKIQSUIJGAV-COXSBDCDSA-N 450.604 6.812 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)cc1 17147506 VEQWQXXTDQTEHN-NRFANRHFSA-N 455.407 5.936 30 40 JKEB N#Cc1c(N/C(S)=N/C(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCCC2 33722129 CKJVVHRTSUNJKV-UHFFFAOYSA-N 466.440 6.558 30 40 JKEB CCCCCC(/C=N\NC(=S)N/N=C\C(=C/c1ccccc1)CCCCC)=C/c1ccccc1 33766442 LGNIKDPAZKTRIY-RYRJCBQXSA-N 474.718 7.750 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)/C(=N/Nc2ccc(F)cc2)S1 36633809 DEGAULULDRULBT-PDQUCZHJSA-N 477.952 6.321 30 40 JKEB CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 59415301 GCGPCCBFTOUOSH-MPOKNQLQSA-N 468.770 7.802 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)N=C(O)N(c3ccc(OCC)cc3)C2=O)cc1 97967172 ODKDRYRDXCPSLZ-LYBHJNIJSA-N 464.562 5.695 30 40 JKEB CCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCC 100020000 JBJMZCVEBLDYCA-UHFFFAOYSA-N 454.736 8.695 30 40 JKEB in-vitro CC[N+](CC)(CCC/C(=N\O)C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1Cl 100251258 FNLMVSHBXJWCCA-KDJFERLWSA-O 466.045 6.243 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C#N)CCCC3)ccc1OCc1cccc2ccccc12 100313428 XEKJWGRDBMGPJY-LQNQUEJISA-N 452.579 6.990 30 40 JKEB Fc1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCCCC3)c(Cl)c2)cc1 100384198 NFUSNBDUUXYVKE-BIZUNTBRSA-N 472.991 7.952 30 40 JKEB Clc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(Cl)c3)c2-c2ccccc2)cc1 100396883 OOOQSWCBVVDIMY-UZWMFBFFSA-N 467.399 8.869 30 40 JKEB CCCCCCCOc1ccc(/C=C2/SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1 101968429 RFXQTOKGDFXQII-NJNXFGOHSA-N 463.647 5.828 30 40 JKEB N#Cc1ccc(/C=N/c2ccc(C3(c4ccc(/N=C/c5ccc(C#N)cc5)cc4)CCCCC3)cc2)cc1 102230075 NCDFIYZZFNSDKE-MVGUWFDRSA-N 492.626 8.181 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccc2Cl)cc1 102873406 OVPCQHRELWCKCO-YDJIHCHBSA-N 467.930 5.205 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@]12C 118930832 XQLAUVCFFQSJQB-JBFJIUAJSA-N 484.658 5.416 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccc(C)cc1 408533845 SMAUVAHSJABPCH-UCQKPKSFSA-N 479.001 6.436 30 40 JKEB O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1ccccc1 408622334 OZAVKPZUHQKMNS-UXBLZVDNSA-N 462.170 7.231 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S1 408878674 AGJRKYDRFDDYPD-GRSHGNNSSA-N 473.337 6.152 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1cccc(Cl)c1 408882164 NSDQHUGWIILTOM-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB C=CCn1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)c2ccccc21 408912351 NFFYAYRLMWHSFY-DRSSFZSDSA-N 463.606 6.940 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc(C(=O)O)cc1 408915472 VUYYJMKRECFINI-FDAWAROLSA-N 452.598 7.011 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1Br 408937103 HWWJZYCCWXQPLW-BARGHJKMSA-N 499.452 7.899 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(Cl)ccc4C)c3C)S2)cc1 408949834 CLUPZLHKOIZIPK-YDZHTSKRSA-N 466.006 6.346 30 40 JKEB CCCN1C(=O)[C@@H](Cc2cc(Br)ccc2OC)S/C1=N/c1ccc(OC)cc1 409149618 LHZSWOBBGKQBLC-KSHDEOPHSA-N 463.397 5.051 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c1C 409202760 UOYRDMMQHKVLDB-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc5ccccc5c4)c4ccccc34)S2)c(C)c1 409209154 GMRKITSPMNQAIJ-STBIYBPSSA-N 487.628 7.351 30 40 JKEB Clc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Br)cc1 409210260 IXLOBZOVOYRYJV-STBIYBPSSA-N 492.800 8.224 30 40 JKEB CCc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1 409215810 BEGYIIXHLDWYHC-DHRITJCHSA-N 468.789 6.728 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc(C)c2)c1 409283357 QRUZIUFKBXDWKK-UHFFFAOYSA-N 476.374 5.491 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)c([N+](=O)[O-])c2)cc1C(C)C 409295580 FGNYUCNVQBVEPU-UHFFFAOYSA-N 486.528 5.303 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccccc1OCc1cccc(F)c1 409304045 PGVYZEARHQPWEX-UHFFFAOYSA-N 489.506 6.410 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409304781 KZHGEDFWRHITML-UHFFFAOYSA-N 485.401 5.386 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)CC 409331974 FJPDQIKRIYOIOG-KRWDZBQOSA-N 499.453 5.627 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4C)cc3)c3ccccc32)o1 409389199 AOWJRFSIGPIPOO-OCSSWDANSA-N 464.521 6.921 30 40 JKEB C/C=C1/C[N@@+]2(CC(=O)c3c(C)n(C)c4ccccc34)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524730593 OIQLBNZHACVLGD-AHXFCGJTSA-O 494.615 5.410 30 40 JKEB biogenic O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])c1c(O)nc(SCc3ccccc3F)nc1N2 959839 CXFYPBMFSRRBPO-LJQANCHMSA-N 478.505 5.086 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 1080970 DIFYGUHBLOEHEO-HHHXNRCGSA-N 473.613 5.864 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 2164575 BDGXHEYEDOQJOH-BOPFTXTBSA-N 480.767 5.917 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2398307 BHEQSVYCTSRWHM-FQEVSTJZSA-N 464.930 5.526 30 40 JKEB COc1ccc(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1 2594402 FMYLCPRZHWRXGK-WPWMEQJKSA-N 456.571 6.175 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 2620019 LHXNXUPVOBBBSF-UHFFFAOYSA-N 480.037 6.061 30 40 JKEB Cc1ccc(/N=C/c2c(OC(=O)c3ccc(Br)cc3)ccc3ccccc23)cc1C 3088630 MLJVRVQNWVHKCL-LQKURTRISA-N 458.355 7.189 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 3098491 FOVABWVVWWUORY-OSPHWJPCSA-N 470.396 6.307 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1c(Cl)ccc(C)c1Cl 3271474 WZYJWZWPLKIGIM-UHFFFAOYSA-N 491.444 5.952 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1OC 8430623 CFZKWFHFGHRPIT-XDBZFTIUSA-N 474.988 6.727 30 40 JKEB O=C(/C=C/c1cn(C[C@H](O)CN2CCCCCC2)c2ccccc12)c1ccc(Br)cc1 8430823 QZQFSLDSRMMLOQ-RBNVVWFDSA-N 481.434 5.537 30 40 JKEB aggregator CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c2ccccc2cc2ccccc12 8694707 ODLYOCMQVYDBOI-PMERELPUSA-N 460.577 7.156 30 40 JKEB CC(C)COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 8831575 BXJCHZKFIYNINX-KRWDZBQOSA-N 469.676 5.932 30 40 JKEB O=C(Nc1ccccc1)C(/C=N/OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1 8855257 JJBAWKYOHKMVQA-VULFUBBASA-N 456.329 5.389 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 9046766 CNXAQKRSJVRODJ-LJQANCHMSA-N 466.515 5.288 30 40 JKEB O=C(O)CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCCC2)N1c1ccccc1Cl 9113640 ATLOTHQGSVZZMO-LKUDQCMESA-N 462.402 6.420 30 40 JKEB COc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)cc1OCc1ccccc1C#N 9763292 KBWPRTRQAVBICU-GRSHGNNSSA-N 461.315 5.401 30 40 JKEB CCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1 12634526 VVOJWQCAYDAUFZ-UBKPWBPPSA-N 479.554 5.261 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 13558232 KBMLCSZYTYWMKS-VNNAKPRGSA-N 466.706 7.306 30 40 JKEB Oc1ccc(/N=N/c2cccc(Cl)c2)cc1/C=N/c1ccc(-c2nc3ccccc3s2)c(O)c1 13574324 DWJLSDRDDBRYSI-PDUDLSLDSA-N 484.968 8.194 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1c(C)cccc1C 14134214 NSXFSHIULREGKL-UHFFFAOYSA-N 464.635 5.823 30 40 JKEB COc1cc(Br)c(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)cc1OC 15015818 REYNITREUIAXRN-APSNUPSMSA-N 453.745 5.011 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc(F)c2)cc1 18155483 DZVOUJLBMPENSE-PIIWDFAUSA-N 456.517 5.755 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1Cl 20150025 DURNKENLPSGENO-XMMPIXPASA-N 485.024 5.357 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 22611935 VOAGWAKBUJOUQR-SKCUWOTOSA-N 450.538 5.187 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NCc1ccccc1 33324436 HINLMKNKQATHOI-UHFFFAOYSA-N 450.292 5.760 30 40 JKEB Fc1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 59418305 LZBDIOBKLCQBNQ-VUTHCHCSSA-N 489.599 5.016 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N/c1ccc(C(=O)O)cc1 72189888 UXVXRFHEYCGKDA-OSEZRDCGSA-N 496.928 5.620 30 40 JKEB Cc1nc2ccc(N/N=C(/C(=O)Nc3c(Cl)cccc3Cl)C(=O)c3ccccc3)cc2s1 100890521 YJLXJGDZUJYSRL-XHLNEMQHSA-N 483.380 6.201 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)CCCC3)S/C1=N/c1cccc2ccccc12 100971595 JQRARBZSNFDYAR-HNECCPCKSA-N 454.595 6.109 30 40 JKEB C[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)/C=C/c1ccccc1 101163209 DRACRFARLBOXGF-GMJOYXKKSA-N 458.513 6.014 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102587719 SATWKQMAYCMSLZ-NHFXJNLRSA-N 457.835 5.985 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 102691115 XOUCRYBNMHUPFC-HOGKFDNTSA-N 492.399 5.405 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 102896383 KICGFZQYNWRKTI-ZLYDLHQSSA-N 498.579 5.206 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(I)cc3)o2)sc2c1CCCC2 113861207 JWKQDSJQYMUVOC-FSJBWODESA-N 458.324 6.114 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccc(C)cc1 408588546 BUDWIBNVSGUPKZ-DHRITJCHSA-N 485.334 5.804 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(CC)cc3)c2-c2ccccc2)cc1 408740286 JUZPCPICRCNJNC-JWHWKPFMSA-N 498.626 8.301 30 40 JKEB O=C(O)c1cc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)ccc1Cl 408743025 YPMYLCUGHRUEHJ-UZWMFBFFSA-N 476.963 7.914 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3cc(C(=O)O)ccc3C)c2C)ccc1I 408771499 HJYXFZUVGMRBNG-MSXFZWOLSA-N 472.326 5.764 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1cccc(C)c1 408773832 XPDOXXBMOJEQPW-YZSQISJMSA-N 480.564 5.586 30 40 JKEB Cc1cccc(Cn2c(C)c(/C=C3\SC(=Nc4ccc(Cl)cc4C)NC3=O)c3ccccc32)c1 408860867 GWNUUKWNPOMBLT-YSMPRRRNSA-N 486.040 7.160 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C)cc4)c(OC)c3)S2)cc1 408887134 OEMNFSAXRWDPAV-UCQKPKSFSA-N 495.000 6.136 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)N1C1CCCCC1 408909855 FFYAWEPJPZWGIM-BOSNEQTGSA-N 495.601 6.111 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C(=O)N2C)cc1 408910733 HPJKLOCZNPEDCR-DMAPRCRCSA-N 472.013 6.885 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)ccc1OCc1cccc(C)c1 408913748 RKSTTXMUNUPDLM-DRSSFZSDSA-N 486.637 6.769 30 40 JKEB O=C1C(=Cc2c(OCc3ccc(Br)cc3)ccc3ccccc23)C(=O)c2ccccc21 408915608 YIZQYKMALMDBKW-UHFFFAOYSA-N 469.334 6.644 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\c3ccc(I)c(C)c3)c2C)c1 408963783 ATDPETQRJDQGCC-QFEZKATASA-N 486.353 5.934 30 40 JKEB COc1ccc([C@H]2NC(SCc3ccccc3C#N)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408975369 AUCLDDOIORZCFD-AREMUKBSSA-N 498.608 5.422 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccccc1C#N 409032422 BZMXWMOQELOTTQ-JNNAGZRYSA-N 483.771 5.513 30 40 JKEB Cc1cccc2c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n(Cc3ccccc3Cl)c12 409038187 ZTPXKGBCQCXUBH-TWUOJQIPSA-N 479.827 6.674 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccc(F)cc1 409092980 XFTNKRPPHXHXPR-KXQRPDPNSA-N 490.644 7.638 30 40 JKEB CCCCOC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O 409200069 GMSFQUQCIGBXBL-OYKKKHCWSA-N 487.581 5.249 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc(OCCOc4ccccc4)c3)c2C#N)C1 409211450 NHLGAFWKAMMLOS-QYJXRTEHSA-N 458.627 6.979 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1ccccc1Cl 409211935 PGZCQNKGPYSLEN-DHRITJCHSA-N 491.756 6.591 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1ccccc1F 409214787 UNFODZBJUCPUAL-VULFUBBASA-N 489.328 6.467 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(F)cc1 409224067 HHKLRFRUHDPHHO-GPCSKMTCSA-N 469.585 6.761 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccccc1 409227813 RHGYDNRNYQPLLL-PCLIKHOPSA-N 468.553 5.404 30 40 JKEB COc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 409239868 REOPLEHUIRHVEX-OVCLIPMQSA-N 472.191 5.965 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1O 409290917 NYDVPTXFTBNGPK-UHFFFAOYSA-N 480.307 5.713 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(O[C@@H](C)C(=O)O)c2)cc1C(C)C 409292570 DZMFJZZBYSOCBV-IBGZPJMESA-N 499.567 5.238 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(Cl)cc2)c1C 409308165 WMCIQAJMDXIHMY-UHFFFAOYSA-N 483.797 5.665 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)cc1 409308588 XYFWGJNTMAWDNL-UHFFFAOYSA-N 487.357 5.054 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)SC1=S 409333768 VQTPSIDPMWZSKQ-WQRHYEAKSA-N 494.407 5.563 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC 409350536 YLVJYYIZEVTJAH-ZHZULCJRSA-N 460.020 6.272 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1 409404941 RPUKIJRHRGZLDW-UHFFFAOYSA-N 475.504 5.253 30 40 JKEB C(=C/c1ccccc1)\C=N\N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1 504101863 OPKGOUHTZCFBTC-HIXUCHNISA-N 485.616 7.755 30 40 JKEB C=C(C)[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(C(=O)O)ccc1OCC(C)C 585263955 QFCDSJFFYDLYQL-DTBHQADXSA-N 471.037 7.679 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OC(C)C 1531238361 JGQOACLLNSEFQN-DHRITJCHSA-N 476.802 5.824 30 40 JKEB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1C 887846 MPIPANXVFDJUQR-UHFFFAOYSA-N 469.570 5.066 30 40 JKEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c1 2428496 PUNTVOVGCRWUPK-VEILYXNESA-N 493.515 6.657 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl 3291777 PJGPYFZNGMWRMP-HNNXBMFYSA-N 491.444 6.032 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 3293557 GDRHTNGCNYAWLY-UHFFFAOYSA-N 487.046 5.360 30 40 JKEB CCN(CC)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4042358 COPJFBXIZLFLML-MHZLTWQESA-N 472.629 5.880 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl 6015314 DTYTXICFSQGMEI-QFIPXVFZSA-N 485.411 6.245 30 40 JKEB CCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 6162534 LICLJLVQBDEQKR-YUDQIZAISA-N 499.651 6.713 30 40 JKEB CCCCCCCCOc1ccc(-c2ccc(C3(O)CCC4(CC3)OCCO4)cc2F)cc1 8383643 CFWQATHJESFCAS-UHFFFAOYSA-N 456.598 6.737 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 8894461 UXGDOXGKQWVVPC-DEOSSOPVSA-N 468.578 6.258 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 9073168 QKZNIQZZVVVVLW-QFIPXVFZSA-N 490.512 5.236 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9185641 UCGLMKZJIDEXDL-QFIPXVFZSA-N 485.521 5.550 30 40 JKEB CC/N=C1\S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)N1CC 9259652 OHYVUVDGMAXJFB-RVFNTIOESA-N 489.391 5.038 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3cccc(Br)c3)NC2=O)c(C)n1C1CCCCC1 9261498 TYRFBCAVDYJLGG-UDWIEESQSA-N 458.425 6.264 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1OC 9346454 HGQHEIKZIVFXFK-MSXFZWOLSA-N 450.874 5.235 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2)cc1OC 9546511 MXYOQEIQLIQKRY-WINIVTDRSA-N 451.526 5.469 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(OC)cc2)cc1 9601095 NMEXFSDTFZKIIU-PNJMJVHGSA-N 493.560 5.003 30 40 JKEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(C(C)(C)C)cc2)n1 12600183 CPKBAZVTPYNXPZ-XMMPIXPASA-N 469.633 6.086 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 13879688 WFETTZCUFUYRNQ-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)nnc1-c1ccccc1 14067643 VRLBXJXPBRZCAM-SFHVURJKSA-N 493.702 6.170 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1OC 15945581 GJAFDNHSYLPRTH-HRJIBFCWSA-N 476.642 6.919 30 40 JKEB COc1ccc(-c2oc(/N=C/c3c(C)n(C)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 16249777 XPSFTTVHDJTCOD-KCSSXMTESA-N 475.548 7.053 30 40 JKEB CCOC(=O)[C@@H]([C@@H](Cc1c2ccccc2nc2ccccc12)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] 16682135 SYUQWLRLASFBGY-NEKDWFFYSA-N 495.535 5.538 30 40 JKEB CCOC(=O)c1ccc(/N=C2\Sc3nc4ccccc4n3\C2=N\c2ccc(C(=O)OCC)cc2)cc1 17951953 YIPAKXVAODDAPV-ABHBNJMISA-N 498.564 5.804 30 40 JKEB COc1cc(-c2cc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)c3ccccc3n2)cc(OC)c1OC 18100824 JLTYZYVSFMSLOU-RDRPBHBLSA-N 494.591 6.422 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1F 27572048 OJSYOBIMAGIFAH-UHFFFAOYSA-N 495.978 6.158 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1Cl 35164491 JHIWUMXUJPJMBC-SANMLTNESA-N 497.079 6.519 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 59194456 BSESEGVOTFGWTA-JVWAILMASA-N 459.571 6.268 30 40 JKEB COc1cc(/C=N/Nc2cc(C)c3ccccc3n2)ccc1OS(=O)(=O)c1cc(C)ccc1C 89624176 ZZWLFMSWALUSEX-JVWAILMASA-N 475.570 5.382 30 40 JKEB Cc1ccc(CCC(=O)Nc2ccc(C(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2)o1 96306183 IAEKBNBCAORMFC-NTCAYCPXSA-N 459.929 6.969 30 40 JKEB Fc1cccc(Cl)c1COc1ccc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 100078449 KMTWFVWEGNETJD-OWNKRRAQSA-N 494.769 7.079 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 101294512 CRRHCEHDHYYHBO-WOOAAIBNSA-N 452.557 5.013 30 40 JKEB CCCCCCCCCCCCS(=O)(=O)N/N=C(\c1ccccc1Cl)N1CCOCC1 102145237 WOGJMTKQSBHVJL-WJTDDFOZSA-N 472.095 5.174 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102701274 SAOCWMOBKAQDGY-MOBKVPTQSA-N 482.920 5.060 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)C)cc2)s1 102798466 IIRYFLSTXNNKQN-LFVOPCPISA-N 453.951 5.250 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 102883019 GBZSCGWNGTYBAZ-COUQNMRISA-N 488.540 5.687 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102930390 HQJGLAQTORUYTL-YDJIHCHBSA-N 462.552 5.301 30 40 JKEB COc1cc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N/c2ccccc2)cc(OC)c1O 102960556 YZEFZPNOFPEBBY-ROICTWQNSA-N 497.523 5.655 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(Cc2ccccc2Cl)C1=O)Nc1ccc(F)cc1 102962239 WKNIDLDGCYLSJK-ARENAHDKSA-N 467.953 5.640 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O 104376646 HPJKIMJPIAHOHA-XAYXJRQQSA-N 492.730 7.360 30 40 JKEB O=C(O)c1ccc(/N=C2\S[C@@H](Cc3ccccc3Cl)C(=O)N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107624017 AALNWYQLZKPQCJ-OUMAJKJXSA-N 454.979 5.401 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C 118917996 QOSWRJIBJZXASV-ZRUQPPMESA-N 496.698 9.180 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(CC)C(C)(C)C=C3C)S/C1=N\c1ccccc1 223499060 HINUNNVEIRGZDD-WAMJVRJTSA-N 459.659 7.031 30 40 JKEB C#CC1(O)[C@@H]2[C@H](c3ccccc3)N3CN4[C@H](c5ccccc5)[C@H]1C2([C@@H]4c1ccccc1)[C@@H]3c1ccccc1 226041044 APLDYJHJWKOWPY-GBLKUDFLSA-N 494.638 6.151 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@@H]2[C@@H]1CC=CCC1 226774541 MXHFZCHPJNKUOM-PIIWDFAUSA-N 456.586 5.892 30 40 JKEB C=CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1cccc(C)c1 408573962 UHHGWQPVYVJDMN-HXUWFJFHSA-N 489.395 5.322 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1cccc(F)c1 408595389 WMHKJQAFKMZBTM-BRJLIKDPSA-N 489.297 5.635 30 40 JKEB COCc1cc(C)nc(N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)c1C#N 408723812 QJNMEZYIFFYJJW-UVHMKAGCSA-N 495.377 5.204 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408992535 TXLULQKSYJMNQL-QFEZKATASA-N 493.028 6.744 30 40 JKEB CC1=NOC(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccccc1 409027108 ZPYUGKYARXBCPN-OVCLIPMQSA-N 451.114 5.107 30 40 JKEB COCc1cc(C)nc(N/N=C\c2cccc(OC)c2OCc2ccc(Cl)cc2)c1C#N 409078161 HEDQPAFAMSUCQU-WKIKZPBSSA-N 450.926 5.095 30 40 JKEB COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(F)cc1 409142588 LYBNWUZDEQKOHU-XKZIYDEJSA-N 496.947 5.467 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 409143665 HYOFZOYEHVAJNT-JYQDVKMNSA-N 457.961 5.183 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1cccc(F)c1 409209521 CCSFCLDJLAJZDU-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1 409216790 LNATXPBUSQAPHK-LEMJEDKYSA-N 473.038 6.407 30 40 JKEB C=CCOc1cc(N(C)C)ccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409312470 LHSOAEKONPSRBM-INIZCTEOSA-N 483.410 5.186 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1 409319559 IGUOSHJOXLNZBL-QGZVFWFLSA-N 492.442 6.706 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC)cc1C 409324078 QYSRLSINLAHJMB-UHFFFAOYSA-N 472.383 5.100 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N\c3ccc(Br)cc3C)c2)cc1C 409389197 ZUPXNPYGBGOUHL-WGARJPEWSA-N 451.364 6.142 30 40 JKEB C=CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 409402648 IPINEOVNUURYTL-UHFFFAOYSA-N 490.357 5.282 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O 1531347318 ZINPPOGTNXBGID-ZMOGYAJESA-N 460.759 5.212 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1OC(C)=O 1077660 DCCJNLBRFIXPMV-KCWXNJEJSA-N 468.553 5.908 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 1413275 WHYPGEHGSDBPLQ-SANMLTNESA-N 471.553 5.142 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414734 BUXGCAUQQVLVGN-RUZDIDTESA-N 454.501 5.436 30 40 JKEB CCOc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 1440488 OLSKYMULWOHUED-WRGVRERRSA-N 462.549 6.406 30 40 JKEB Cc1ccc2cc(/C=N/Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)c(Cl)nc2c1 1814036 VXNNLBLSOQMQSF-CCVNUDIWSA-N 458.352 6.906 30 40 JKEB CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1O 1826486 MJQWXOHCPJCRHC-IPPBACCNSA-N 477.347 7.810 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl 2077378 QJYVLNAAONPMAC-VULFUBBASA-N 493.412 5.592 30 40 JKEB O=C1CS/C(=N\c2nn(Cc3c(F)cccc3Cl)cc2Cl)N1CCc1ccccc1 2736016 MUPREQQAJSIXGF-DAFNUICNSA-N 463.365 5.183 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4ccccc4)C3=O)n2)cc1 8397659 FPYIQNNXGKJLSB-NFFVHWSESA-N 453.527 5.038 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(N(CC)CC)cc2OCC)C1=O 8438414 FLMSEBWFFWHOEV-KQWNVCNZSA-N 480.630 5.784 30 40 JKEB O=[N+]([O-])c1cc(/C=N/OCc2ccc(Cl)cc2Cl)ccc1Sc1ccc(Cl)cc1 8762120 XCCPLJOCVQUFPF-BHGWPJFGSA-N 467.761 7.257 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1 8856120 JBPQQTUFYUHJOS-GKVSMKOHSA-N 489.593 5.476 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccc(F)cc1 9197437 BBQJYFLDOKRFDR-KVSWJAHQSA-N 481.782 6.887 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)NCc1ccco1)c1ccccc1N2 9264305 DVLQBFWTOPYXQS-MMTVBGGISA-N 479.536 6.156 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)CCC3)sc2c1CCCC2 9271968 LZUJXMSZUYAFBS-UHFFFAOYSA-N 470.623 5.652 30 40 JKEB COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 9425279 OCXLWQXQAXEUMB-SSEXGKCCSA-N 482.624 7.113 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccncc3)cc2)c1 9487851 NWNHIPWDONDSAA-HHHXNRCGSA-N 491.547 5.143 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@@H](C)C[C@H](C)C1 9490963 KPJUUGCWQZJZMU-FDFHNCONSA-N 490.673 5.695 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(Cl)cc1 9506909 CHKOLRWKFHWOJI-RUZDIDTESA-N 491.971 5.452 30 40 JKEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1 9805311 BOCAEGKSTJCXLX-PNJMJVHGSA-N 494.016 5.899 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(C)cc1 10119124 QIOOMOJLIYAQLN-RWPZCVJISA-N 487.825 6.512 30 40 JKEB Clc1ccc(N/N=C/c2ccc(/C=N/Nc3ccc(Cl)c(Cl)c3)cc2)cc1Cl 12570720 AHQXFQATWZHIEM-KOZSXFMUSA-N 452.172 7.192 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cccc(Cl)c2Cl)c(C)c1 12621802 ZDJMNGPKDCNWSA-WYMPLXKRSA-N 493.372 5.765 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)cc1 13575677 QIPDDDRGWACDRG-UHFFFAOYSA-N 458.930 6.704 30 40 JKEB C[C@]1(C(=O)c2ccccc2)[C@H](c2cccc(Br)c2)[C@@]1(C#N)C(=O)NC1CCCCC1 14944507 GGPNKKQYLMBZMM-GPUOULLFSA-N 465.391 5.394 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1/C=N/c1ccc(NC(C)=O)cc1 16321162 DADAGTLXQFKLGJ-SRZZPIQSSA-N 452.146 5.485 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)c2C#N)C1 22704775 ZLJCUTKJWJSMTQ-SECBINFHSA-N 468.829 5.287 30 40 JKEB Cc1cc(C)c2c(c1)/C(=N/Nc1nc(-c3ccccc3)c3cc(Br)ccc3n1)C(=O)N2 46085405 WZPLGAMVWWMQGT-UHFFFAOYSA-N 472.346 5.444 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccccc1 59224227 KWKUEGLMBYQOKO-OYKKKHCWSA-N 479.001 6.518 30 40 JKEB COc1cc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2ccc3ccccc3n2)cc(OC)c1OC 96878858 PIRCSCRTLUUFTJ-HYARGMPZSA-N 464.521 6.165 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc2oc(-c3ccccc3F)nc2c1 100506298 ZMFMPQSQAHUMAH-YSURURNPSA-N 490.126 6.615 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102510202 FQHNOQHSJFMXDU-UVDRRRQGSA-N 484.577 5.856 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 102532846 FZODMKXOSKYFPZ-HOGKFDNTSA-N 490.512 5.079 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1Cl 102861829 BRNZQVURBISBLC-LFVOPCPISA-N 454.935 5.048 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 102885389 JNZMVXIHSNDMCL-AYWGPLOBSA-N 458.470 5.144 30 40 JKEB CN1/C(=C\C=C2/C(=O)c3ccccc3O[C@H]2/C=C2/Sc3ccccc3N2C)Sc2ccccc21 104584592 SBBNMNFRTZGQEN-OKCDEDBOSA-N 482.630 6.724 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 108090947 YNYIRSQKNGEWFK-LTGZKZEYSA-N 468.525 5.240 30 40 JKEB C=CCOc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 113928802 PNQFCZKLKBUOJB-SSEXGKCCSA-N 460.577 6.926 30 40 JKEB FC(F)(F)C(F)(F)CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F 169795200 VQRILQLXCOJKPA-UHFFFAOYSA-N 462.456 9.623 30 40 JKEB C=CCOc1ccc(NC(=O)C(CC=C)(c2ccccc2)c2ccccc2)cc1C(F)(F)F 225956246 ZKUIZLRBFAOYQW-UHFFFAOYSA-N 451.488 6.771 30 40 JKEB C=C(C)[C@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 253501180 KONAXQKGWYDUTG-HGBGLPRTSA-N 482.749 7.776 30 40 JKEB biogenic,in-vitro O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 408734611 ZPVVRDBKWOEYNC-NFJKTXFASA-N 481.857 5.109 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 408762497 BPRGHNWQJWIUNE-FOKLQQMPSA-N 475.244 5.475 30 40 JKEB COc1ccc2[nH]c(-c3ccccc3)c(/C=C3/SC(=Nc4ccc(Cl)cc4)NC3=O)c2c1 408771783 IAQWHGLIVPYLIQ-HYARGMPZSA-N 459.958 6.389 30 40 JKEB C=CCc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(OCC)c1O 408803743 SYMAFLJXJOFDSV-MTQQXKHBSA-N 477.650 6.573 30 40 JKEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1OCC 408896034 JECMHDIEKDDSDF-UHFFFAOYSA-N 481.592 5.711 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12 408967162 SUKZQHYTIRPJRB-MFKUBSTISA-N 499.523 6.358 30 40 JKEB Cc1ccccc1C(=O)Oc1ccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 409027030 RJRYTVJAKOHKPC-AFUMVMLFSA-N 458.499 5.692 30 40 JKEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1O[C@@H](C)CC 409039062 QGSJRQQKPUCAKO-YQUNAFGZSA-N 483.222 5.739 30 40 JKEB CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1cccc(Br)c1 409059221 VMSSMWPHFCKAMU-SSDVNMTOSA-N 460.353 5.278 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 409100770 WOULRXFUIXQZEX-KVSWJAHQSA-N 472.854 6.716 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C/c2ccc(Sc3ncccn3)o2)sc2c1CCCC2 409147269 XUAUSQBEDQXLMD-MZJWZYIUSA-N 464.572 5.435 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)CC)c2ccccc12 409318433 VRTXAPLPUVOHMK-DLBZAZTESA-N 493.449 6.789 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1oc(-c2ccco2)c(-c2ccco2)c1C#N 409379206 VLIUSDBQARYILN-VULFUBBASA-N 461.271 6.196 30 40 JKEB COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc(C(C)C)cc2)C4=O)ccc1O 1081803581 GYRUDOPPPUKFDG-VWXZLZIGSA-N 456.494 5.581 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1cccc(C)c1 1531227083 NQOODTUXWPOJEM-WGOQTCKBSA-N 463.379 5.483 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2 2058798 YYIDIAIBFWIXQI-QFIPXVFZSA-N 459.970 5.406 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 2072108 USHMNOSHGLLTAT-NSYGIPOTSA-N 467.587 5.080 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2195358 KLEBYYJEDANDOL-WCMJOSRZSA-N 497.002 6.252 30 40 JKEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(Cl)cc1Cl 2791098 GAOFZRXBRFFSFS-PGGKNCGUSA-N 473.332 5.714 30 40 JKEB O=C(OCC(F)(F)C(F)F)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3206123 JSTHNLTZIGDFON-UHFFFAOYSA-N 493.784 5.217 30 40 JKEB CCc1ccc(-n2c(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)nnc2-c2ccncc2)cc1 3222450 JPVIJYMIYXBMOR-NLRVBDNBSA-N 495.652 5.864 30 40 JKEB CCN(CC)c1nc2[nH]c(C)nc3nc4c(c(c1C#N)c32)CC(=O)N4c1cc(Cl)cc(Cl)c1 3329604 PIJUNFZPDKXRFF-UHFFFAOYSA-N 480.359 5.060 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N/c2cccc(Cl)c2Cl)NC1=O 6288786 ZURRTHHQIGBYKO-ODLFYWEKSA-N 478.401 5.502 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCc1c(Cl)cccc1Cl 6474168 CTMYXMIOWZWUQA-UHFFFAOYSA-N 481.835 8.540 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3C)n2)cc1 8426520 LOKQTVSTDULSJC-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB CC(C)(C)c1ccc(CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 8441353 VXIUNUTZXOJICS-UHFFFAOYSA-N 469.053 8.530 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8838047 YRAUMGSNXYTQJN-HSZRJFAPSA-N 488.565 5.996 30 40 JKEB COc1c(F)c(F)c(C(=O)Nc2ccc(I)cc2C(F)(F)F)c(F)c1F 8900738 PWNWCBBFHUIWRJ-UHFFFAOYSA-N 493.116 5.127 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1C 8934749 VHKKDYMZMAFGDI-VWLOTQADSA-N 498.604 6.321 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1 9775608 NWZMUUWQMYIPCT-UHFFFAOYSA-N 478.007 7.369 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 9994522 PVRITYLXCUJIFX-HHHXNRCGSA-N 482.580 5.857 30 40 JKEB FC(F)(F)c1cc(-c2ccccc2)nc(N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)n1 13552458 BCXRYKKAISVFDT-KVSWJAHQSA-N 477.273 7.175 30 40 JKEB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3sc4c(c3C#N)CCC4)o2)cc1Cl 22579962 JWCAEHBPNLTTMT-CSKARUKUSA-N 468.003 5.857 30 40 JKEB CCOc1ccc(Nc2oc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)nc2C#N)cc1 26688494 CWXBREMMSZSWBJ-UNOMPAQXSA-N 462.556 5.090 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cc2cccc(OC)c2o1 33778226 SJOXBUKAGPHZIX-UHFFFAOYSA-N 462.575 5.740 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)nc1 34262557 KNGUGZMDDKOXFE-OPVMPGTRSA-N 496.148 6.084 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)c2c1 35164866 UQIZVXICBUWNHG-RUZDIDTESA-N 486.955 5.651 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 59102817 SGUGBRCQTQUDQU-HHHXNRCGSA-N 495.635 7.334 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1Cl 59104783 QICVQNGDTYIRBY-XOVMAZANSA-N 491.838 5.942 30 40 JKEB N#CC(C#N)[C@@H](c1ccccc1)[C@H]1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 100006253 GKTZEURUUFGISS-JWQCQUIFSA-N 473.561 5.624 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\C(=O)N(CN2CCC(Cc3ccccc3)CC2)c2ccccc21 100103145 HGOXUXHBGJQPOI-IKPAITLHSA-N 458.005 6.028 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 100175888 XTVOSYJRNTXNGU-YWQRNAMISA-N 485.367 5.112 30 40 JKEB CN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1cccc(C(=O)O)c1 100260897 SZIUGHDWLHMQIL-ZKEFIBFISA-N 467.550 5.622 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S 101017949 JJLOIHOCVDLUGT-UYRXBGFRSA-N 472.680 5.242 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\CCc3ccccc3)N(c3ccc(O)cc3)C1=O)S2 102153533 SUTDFKYSUJTEGJ-SCMILFJUSA-N 489.622 5.491 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102933079 MQWGOHHSOUUFPB-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103526491 XYTVKPCMDPOOFB-UHFFFAOYSA-N 466.106 6.703 30 40 JKEB CCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCC)C[C@H]2CCCC[C@H]2C1 104377653 BERHNXKJJWZWDI-ZILSETFPSA-N 490.925 11.245 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3OCC)c2-c2ccccc2)cc1 408742504 PIYZKNBBDNLINX-JGRMKTMXSA-N 486.615 8.359 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc1C 408772978 OBXKJYDXYMDCLR-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N\c1ccccc1 408871802 XKNFYFMPZRAJNW-CZCFBLPSSA-N 471.420 6.337 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OC)c3ccccc23)C(=O)N1C1CCCCC1 408914742 WAMVWHRJHQWFOQ-AGPWXHRDSA-N 470.638 7.348 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1ccccc1 408932299 VKVXJGUMDVTNPY-WPWMEQJKSA-N 481.390 5.624 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccccc3OCc3cccc(F)c3)cc1)N2 408938628 LHHZDMLPQGRWMD-VFFOLYJSSA-N 488.606 8.290 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc2ccccc2c1 408962134 GWSUBFYXLFIHRI-MTDXEUNCSA-N 494.616 7.018 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409054493 GPNXHZALILQUOL-HYARGMPZSA-N 478.367 5.851 30 40 JKEB O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 409080944 OKZQVIZDIFMTIC-CIFGJUBISA-N 469.393 6.372 30 40 JKEB CCCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(Cl)cc1 409088062 DXVWFSFVPRZVIQ-PSRSWHCHSA-N 486.040 7.357 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccccc1OCc1cccc2ccccc12 409101882 ZECAGFCLOFMNLJ-WKULSOCRSA-N 465.431 6.792 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N\c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2)cc1 409210633 FZDTZTAGJKVTCN-WYYDPCKZSA-N 472.610 6.749 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)N1C(C)C 409219023 ZRHSDVVLQMJQQL-HBAVDNSESA-N 499.883 6.936 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)S/C1=N/c1ccc(OC)cc1 409232545 QWPJTKAHPZHBHV-GOESLVMASA-N 466.006 6.380 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4Cl)C3=O)c2C)cc1 409237977 JQOBYUGMQFWZTD-RCCKNPSSSA-N 492.000 5.144 30 40 JKEB CC(C)(C)Cn1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409302854 GVPGTVIPZBZYEW-UHFFFAOYSA-N 474.564 6.693 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)CC 409303463 HLPGAEIFLLFQJK-NRFANRHFSA-N 487.644 6.631 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(O)c(Cl)c1 409306308 ZISYZMMAHXYZRA-UHFFFAOYSA-N 460.759 5.448 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc3c(cc2Cl)OCO3)cc1C(C)C 409306548 PZJHXXREUFKECW-UHFFFAOYSA-N 489.959 5.768 30 40 JKEB N=C1S/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[C@@H]1c1nccs1 409334667 HXJBMKVTDJDAKB-HTIFSWEISA-N 494.439 6.326 30 40 JKEB N=C1S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)[C@@H]1c1nccs1 409334870 IZHUZTWTGSAQLX-KIMFWDJISA-N 471.401 5.902 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N 409339565 WFVMEVSNJTVZJX-MYYYXRDXSA-N 486.618 6.250 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409358714 GBOAHCYHSRTZCN-UHFFFAOYSA-N 497.448 6.074 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)oc(-c2ccco2)c1-c1ccco1 409381638 IHBKDLRPZMZZTB-OKCVXOCRSA-N 468.896 7.654 30 40 JKEB C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O 524731446 YDWMZZGYSPBDAW-RWFYVVHNSA-N 468.505 5.707 30 40 JKEB biogenic CC(C)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 1081802669 FAKJJTAOINKPKK-JVMMHGLMSA-N 454.478 5.596 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCc1ccc(F)cc1 1531269976 RTQAEJMIKPDRHP-RWPZCVJISA-N 494.364 5.712 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC)cc1OC 647998 MWPLONPJNKCEJD-XHCCPWGMSA-N 491.584 5.026 30 40 JKEB Cc1cc(Cl)ccc1NC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 950227 IIGXYXCCXPOTRA-UHFFFAOYSA-N 465.962 5.340 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3Cl)nc1N2 1283761 MTMHLBUMIPKBPR-HXUWFJFHSA-N 467.938 5.154 30 40 JKEB COc1ccc2cc(/C=N/Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)c(Cl)nc2c1 2587524 HTHOEULHDQZVQD-CCVNUDIWSA-N 474.351 6.606 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2sc(-c3ccccc3)cc2c1=O 3267617 RYAYAFNCISMYLD-UHFFFAOYSA-N 451.548 5.181 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2[N+](=O)[O-])C1=O 3769206 CHRHTPCWADYDOH-WOJGMQOQSA-N 475.320 5.159 30 40 JKEB N#Cc1c(NC(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 8432169 DAVNKLHBFPCENY-UHFFFAOYSA-N 480.659 5.838 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)nc(SCCCC(=O)c3ccc(F)cc3)c2C#N)cc1 8448650 XAHXHVHTQIIBOU-UHFFFAOYSA-N 488.609 7.252 30 40 JKEB Cc1c(C(=O)N2CCCC2)sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C#N 8926608 HHHNEGSWEDDNDM-UHFFFAOYSA-N 466.390 5.269 30 40 JKEB C(=N/Nc1cccc2cccnc12)\c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 9012868 VYHKOMSJIOLONK-BSFFCRAZSA-N 467.576 7.037 30 40 JKEB COc1cc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O 9020050 MKPDGEMIYVPBOS-MQQRPPALSA-N 495.453 5.602 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Cl 9311729 IENIWZZJMFQMTK-MUOOZZNISA-N 455.794 6.716 30 40 JKEB C(#Cc1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)o1)c1ccccc1 9761218 VIQHRFACJJMFNB-HKBQPEDESA-N 453.541 7.112 30 40 JKEB C=CCc1ccccc1OCCOc1ccccc1/C=C1\SC(=S)N(Cc2ccco2)C1=O 9849652 YKKDRARPAZXQSP-ULJHMMPZSA-N 477.607 5.867 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 11614462 WJCOBYKOUOYMCK-OAQYLSRUSA-N 469.324 5.176 30 40 JKEB C=CCn1c(-c2ccccc2)c(NC(=O)c2ccccc2)s/c1=N\c1cccc(C(F)(F)F)c1 11617210 BOMRPPVYTSNLMT-JVCXMKTPSA-N 479.527 6.906 30 40 JKEB C=C(C)C[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=S)Nc1ccc(C(F)(F)F)cc1 13691151 ZTFNLXIZMZIOEK-HSZRJFAPSA-N 474.548 7.214 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2c(F)cccc2Cl)C1=O 13943439 JKAMPASVKJBYDH-ZDLGFXPLSA-N 482.758 6.043 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)n1nc(SCc3ccccn3)nc1N2 18198815 HTPBEQFVWHJRSQ-RUZDIDTESA-N 465.582 5.654 30 40 JKEB O=C1N=C(/C(=N/Nc2ccccc2Cl)C(=O)c2ccccc2)S/C1=N\Nc1ccccc1Cl 18996045 YSJKPVSZSKZNDJ-ATBIOFAJSA-N 496.379 5.742 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 20264449 DSNHVWYDTHOVRV-VWLOTQADSA-N 478.633 5.303 30 40 JKEB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Br 22714314 ZTWYDQFDGNYMIP-LLVKDONJSA-N 478.437 5.033 30 40 JKEB COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1O 32114456 LGPSIVVPXFXLTL-XODNFHPESA-N 463.320 7.420 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1[C@H](C)Oc1ccccc1 32604406 NRHFCXKFFVNBKQ-HNNXBMFYSA-N 473.396 5.097 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 33740569 FMJFAZQGUYXUIC-FBOFCAQXSA-N 487.596 5.308 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 97969093 OQQRKUMOXXEBIW-AREMUKBSSA-N 487.600 5.462 30 40 JKEB COc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3cc4ccccc4o3)c2)c1O 98086857 QRAOWKMZLAJJAM-DHRITJCHSA-N 465.303 5.912 30 40 JKEB O=C1/C(=N/Nc2ccc(Cl)cc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 100006077 NXYIOYNPUGOSQC-LKUDQCMESA-N 454.273 5.121 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(Cc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F 100106253 XNXSDDUAQKULBW-UHFFFAOYSA-N 489.069 6.936 30 40 JKEB Fc1c(F)c(F)c(OC(F)(F)[C@](F)(Br)C(F)(F)Br)c(F)c1F 100479805 VVJLCNGNGSDDCF-ZETCQYMHSA-N 473.886 5.402 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1cccc2ccccc12 100872348 BZGCTRIDEXCQDG-RTGZZVAKSA-N 494.414 5.749 30 40 JKEB COc1cc(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)cc(OC)c1OC 101091741 GXMUNAZRXLICKK-UHFFFAOYSA-N 455.432 5.908 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccccc4)cc3)C(=O)N2c2ccc(C)cc2)cc1 102922934 VJXGSLGIXSEHLV-FHANCIAUSA-N 460.602 7.779 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C=C3C)S/C1=N/c1ccccc1 208453580 IZDWVQLUVNTDGA-HQKGYENSSA-N 475.658 6.267 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N/c4ccccc4)N(CCOC)C3=O)cc2[C@@H](C)CC1(C)C 223534716 SXRNPKIQQIEZFC-CZAKHJNPSA-N 463.647 6.049 30 40 JKEB C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12 253588782 SITSZSBBGPBOAT-BQPBCFBHSA-N 453.528 5.898 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(COc4ccccc4)n3)c2C#N)C1 408583832 XFCCKTSJLCPLME-INIZCTEOSA-N 495.674 5.589 30 40 JKEB CCOC(=O)COc1cccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c1 408809220 RBIVQGKMMBLOKB-YUMHPJSZSA-N 468.619 5.382 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(-c3ccc(C(=O)O)c(Cl)c3)o1)Nc1ccc3ccccc3c12 408815039 SYKWFZUTMORHKO-MHZLTWQESA-N 469.924 7.125 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408815045 TVNFAOOMFDZXEH-OYKKKHCWSA-N 457.986 6.543 30 40 JKEB O=C1/C(=C/c2ccccc2OCc2ccccc2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408842651 BMLIYCWPQSBFED-BOTKPODPSA-N 486.612 7.341 30 40 JKEB CCN(CC)c1ccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1 408851552 LCYXLMMRAUTPTD-ZVHZXABRSA-N 463.828 7.444 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408865918 CPFGIEBWXKYVMZ-UDODQRILSA-N 470.638 7.421 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc([N+](=O)[O-])c1O 408876071 MMDSPDUWZSQXBZ-VDJWSQCXSA-N 471.510 5.385 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1Cl 408894065 DERQFSNIEXVRAW-UHFFFAOYSA-N 496.047 5.684 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(Cl)c1 408939554 NAFVYRKYXUEYKH-MYKKPKGFSA-N 491.287 5.843 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1Cl 408941140 ORLWUDNEFXLKER-BARGHJKMSA-N 455.001 7.790 30 40 JKEB CCOc1cc(OCC)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br 408963122 MTKRJVJKWIVWOT-YBFXNURJSA-N 461.381 5.447 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c2ccccc12 408969986 YFZPHSAJAMOWOH-NDZAJKAJSA-N 468.622 7.572 30 40 JKEB Ic1ccc(COc2ccc(/C=N/Nc3ccc4ccccc4n3)cc2)cc1 408992661 ATZBNVAWTTYQTP-MFKUBSTISA-N 479.321 5.864 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O 409003026 QRIGBSMBRPVFRS-ZHZULCJRSA-N 462.483 5.398 30 40 JKEB O=C(Oc1ccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)cc1)c1c(F)cccc1F 409021034 XCJSSDNELOZKBR-BIZUNTBRSA-N 479.486 6.787 30 40 JKEB COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc(Cl)c1 409030118 CAXKLNQSGVEQKY-OXUBWTJQSA-N 458.761 5.642 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1OC(=O)c1ccco1 409060249 ZZIWTVYCXPQZIV-OPEKNORGSA-N 488.352 6.384 30 40 JKEB CC(C)Oc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409084446 WQBZRGPRLSRQIR-YEPJEUQFSA-N 478.658 6.960 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC 409094178 CRKBCDUZWLLDNL-KIBLKLHPSA-N 489.834 5.054 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409119477 PJTQFELMNSLWMU-UHFFFAOYSA-N 481.614 5.901 30 40 JKEB Fc1ccccc1COc1ccc2ccccc2c1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 409177945 HNYROPZGIWTQIQ-FJEPWZHXSA-N 487.987 7.781 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1 409197252 ZUDDVXKSLALGRK-UHFFFAOYSA-N 476.006 6.151 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)c1C 409203822 ZBFCNVLMRRPDPX-NAKRTNOJSA-N 453.608 5.278 30 40 JKEB CC[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409280034 AKMSMKSITZPCCL-LJQANCHMSA-N 480.568 5.935 30 40 JKEB COc1cccc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c1 409304703 MAGNQQQYASFEIT-UHFFFAOYSA-N 488.547 6.108 30 40 JKEB CCn1c(C)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1C 409306854 SAVTVDUHTQFLNR-UHFFFAOYSA-N 456.590 5.824 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409358760 GLBMTLBHHBBOQE-UHFFFAOYSA-N 478.618 5.921 30 40 JKEB COc1ccc2c(c1)c(CN1CCC[C@H]1c1csc(Nc3cc(C#N)ccn3)n1)cn2C(C)C 585294004 CTJJTLJIYWRRAG-DEOSSOPVSA-N 472.618 6.035 30 40 JKEB N#CCOc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385663 OYXDYBZZOKSVMS-MZJWZYIUSA-N 493.748 5.264 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2cccc(O)c2)cc1 719244 MJSABCDPKHCOSG-JOCHJYFZSA-N 494.341 5.255 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1c(Cl)cccc1Cl 1409174 FRMXMULOXNPBDI-FQEVSTJZSA-N 483.317 6.699 30 40 JKEB Cc1cc(-c2ccc(/N=C/c3ccc([N+](=O)[O-])s3)c(C)c2)ccc1/N=C/c1ccc([N+](=O)[O-])s1 2895074 ACLIGSVEKOWTHS-BKHCZYBLSA-N 490.566 7.411 30 40 JKEB Brc1cc2c(cc1/C=N/c1ccc3nc(-c4ccc5ccccc5c4)oc3c1)OCO2 3102975 WWJCCWOHZAHQIJ-UVHMKAGCSA-N 471.310 6.890 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1O 3113729 OOBKKJWWJKKTKH-YSURURNPSA-N 458.257 6.175 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N=c2/sc3ccccc3n2C)cc1OC 3275583 IRXQYVVABOZGCX-CBGZGJCMSA-N 469.570 5.045 30 40 JKEB COc1cc(/C=N/OCC(=O)N[C@@H]2CCCc3ccccc32)ccc1OCc1ccc(Cl)cc1 3302867 QBZNXLXFLZVFBS-KSWAXPHNSA-N 478.976 5.472 30 40 JKEB Cc1ccc(-c2cs/c(=N\N=C3/CSC(=O)N3Cc3ccccc3)n2-c2cccc(C)c2)cc1 5487090 JETWADCDQNZJRZ-MGZNUUIQSA-N 484.650 6.406 30 40 JKEB CCc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 6197647 VZWAGRHAVHUPEK-YOMAFEOISA-N 473.613 5.961 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C(C)(C)C)C3 8432059 QPIOZWNWEFEHSK-LJQANCHMSA-N 498.758 7.669 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc4c(c3)OCO4)c2C)ccc1I 9262752 SWIDUQFJUZBJFX-FOKLQQMPSA-N 458.299 5.486 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 9272693 VZXQHFBJBCBLCT-RBBKRZOGSA-N 453.966 5.395 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9313024 MPPTUHBVWITWKG-VWLOTQADSA-N 466.493 5.484 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 9601120 QONRNGUUUXZMPK-MSSAIVSKSA-N 483.515 5.866 30 40 JKEB CC(C)c1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 13591202 QMCYRJKKCWPQFP-DEOSSOPVSA-N 469.625 6.611 30 40 JKEB biogenic Cc1c(/N=c2\scc(-c3cccs3)n2/N=C2\CCc3ccccc32)c(=O)n(-c2ccccc2)n1C 15980960 INZJXFIAEQZJNX-WBEZLXRFSA-N 497.649 5.507 30 40 JKEB COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1OC 18244428 YQVIGXSXDHPUDU-SANMLTNESA-N 478.589 5.511 30 40 JKEB N#Cc1c(N)nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)c(C#N)c1-c1cccs1 20064852 YVDRCTNZWBMDCE-UHFFFAOYSA-N 460.371 5.173 30 40 JKEB CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(Br)cc4)c(N)c23)cc1 20100995 HKZHYLAAXVAMLW-UHFFFAOYSA-N 493.386 5.392 30 40 JKEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20478014 RORUYLKTGHGTEL-UHFFFAOYSA-N 490.438 6.025 30 40 JKEB C=CCn1c(-c2ccccc2)c(NC(=O)c2ccc(OC)cc2)s/c1=N\c1cccc(Cl)c1 27015384 BQOAKDBDRCHLFZ-SGEDCAFJSA-N 476.001 6.549 30 40 JKEB N#Cc1c(O)nc(SCC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1 31773900 QTQZHSLOWZJSQY-UHFFFAOYSA-N 450.734 5.656 30 40 JKEB N#Cc1c(-c2ccc(OCc3ccccc3)cc2)cc(-c2ccc(Br)cc2)nc1N 33529170 WEXPSSDIYQMHJF-UHFFFAOYSA-N 456.343 6.211 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc(Br)c(O)c(Br)c1 58900579 JVAUTNFLFRDHCD-CGOBSMCZSA-N 483.038 5.290 30 40 JKEB Cc1ccc(C)c(S(=O)(=O)/N=C2/C=C(Sc3nc4ccccc4s3)C(=O)c3ccccc32)c1 100822889 ZBQUIGBIWZBWBZ-OOAXWGSJSA-N 490.631 5.964 30 40 JKEB C(=N/c1ccc(C23C[C@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1)\c1cccc(Oc2ccccc2)c1 100846525 YGUOVAPULZJKPY-YHSBHJIMSA-N 483.655 9.019 30 40 JKEB CCCCCCCCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc21 101097908 ZANINBDOIKKVDZ-UHFFFAOYSA-N 492.023 5.073 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(Cl)cc1Cl 102449859 AJYQKMLHNZIJQG-IBGZPJMESA-N 454.357 5.673 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccccc3)sc2c1 102500246 SALDUPSWASRATC-YDJIHCHBSA-N 462.552 5.383 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1 102540699 NRRGRBAODDRRQM-MRJHHRETSA-N 478.476 5.209 30 40 JKEB CC(C)=CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)C=C(O)[C@@]3(CC=C(C)C)C/C=C(\C)CO 102946623 SGUDGTARBCYZOQ-OJABSEHMSA-N 476.613 6.629 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 106681301 MZNSPBZGFDIEPB-OYKKKHCWSA-N 456.523 5.382 30 40 JKEB C=C(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@@H]2C1 118926275 WMDCGNLQYPRTBP-OAUFCWEGSA-N 454.607 5.369 30 40 JKEB C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Br)c1)C2=O 253499679 PNKGRZGCYRYABN-HTGRTTPDSA-N 455.436 6.335 30 40 JKEB biogenic C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)[C@H](C)C(=O)O 257496383 NRYFNXVGUMXREY-STXOITMVSA-N 486.737 6.761 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC 408538602 AHZLSHJARKFDDC-PGMHBOJBSA-N 499.007 6.144 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 408591098 INZNPVHPOXQYSJ-LGJNPRDNSA-N 455.739 6.104 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc4c(c3)OCO4)c2-c2ccccc2)cc1 408742910 QNLLSDJSZWTZOQ-QNKGDIEWSA-N 486.571 7.689 30 40 JKEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O 408780148 TVPNARCGRFPVMQ-QQXSKIMKSA-N 454.570 5.897 30 40 JKEB CCCOc1ccc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1OC 408900025 WTMJUQFTWKLZOF-UHFFFAOYSA-N 471.597 6.098 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cccc(OC)c3OC(C)C)S/C2=N/c2ccccc2)cc1 408917551 WYLLNPVYVFJKSQ-JLYGMLMHSA-N 488.609 6.295 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(F)cc1 408924636 NIDZGTFNHJABQE-BHGWPJFGSA-N 474.832 5.329 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1 408943343 SADJGQRZNZAFRV-QYDGWAMYSA-N 491.034 8.496 30 40 JKEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc(Br)c1OCc1ccccc1 408976218 AAOBKGXKUKZPNQ-UHFFFAOYSA-N 486.369 6.220 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1cccc(F)c1 408982720 YTTDIYQRJSHWFQ-UHFFFAOYSA-N 453.517 6.295 30 40 JKEB Cc1cc(/N=C\c2ccc(Sc3ccc(Cl)cc3)s2)ccc1I 409022410 NOLTVUPAUBRKSE-NHDPSOOVSA-N 469.800 7.216 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OCC)c1OCc1ccccc1F 409031278 AHCMWXMGHQSOKX-HCNMGLPWSA-N 496.398 6.246 30 40 JKEB Clc1ccc(Sc2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)cc1 409074192 SKZARSHFOWPCIG-ZCTHSVRISA-N 458.070 8.710 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OCC)c1OCc1ccc(Br)cc1 409112723 CCPXABKTROOOES-UHFFFAOYSA-N 480.446 7.384 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)N1C(C)C 409209766 ILLIUOZVDDKTQX-FBWGNZTPSA-N 498.446 5.989 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1cccc2ccccc12 409216596 MRCPXKKADCBWRT-MUFRIFMGSA-N 474.398 7.557 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409243635 ZGEKUFCTJJXABW-MFKUBSTISA-N 486.543 5.543 30 40 JKEB COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OCC#N 409287174 YZTQOQOSBHKKNH-UHFFFAOYSA-N 496.567 5.297 30 40 JKEB O=C(COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1ccccc1 409290957 BEUMXLAARKSYOP-UHFFFAOYSA-N 480.568 5.344 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1cccc(F)c1 409304498 LHLCIIDJTBOKIS-UHFFFAOYSA-N 485.559 6.053 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC(C)C 409316396 PZFZRGSRIJJYEO-CQSZACIVSA-N 487.354 5.250 30 40 JKEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OC(C)(C)C 409405305 TWUZQTGZBKUNOD-UHFFFAOYSA-N 481.596 6.250 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 1531385201 RHQJOGGTONCLCD-RDRPBHBLSA-N 476.492 5.433 30 40 JKEB Cc1cccc(Cn2c(C)c(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)c1 1531385211 RSHNRXHYZSKHIL-FMFFXOCNSA-N 482.587 6.566 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OCc2ccccc2)c1)c1ccc(F)cc1 703356 IKKQVPHNHGDTAX-MHZLTWQESA-N 494.522 5.578 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 2143787 WJBLIZMJWDHMFX-JMIUGGIZSA-N 464.886 5.406 30 40 JKEB COc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2C)c1O 3191007 SOKCTUKRUNFKGT-BRJLIKDPSA-N 451.320 6.339 30 40 JKEB Cc1nn(-c2ccccc2)c2sc(C(=O)C3=C4SC=C(c5ccc(F)cc5)N4CCCC3)cc12 3242211 GLUYUWQWDUFXGJ-UHFFFAOYSA-N 487.625 7.160 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)nnc12 3292382 JIRIAIZDKKOXJK-XMMPIXPASA-N 495.608 5.319 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 5221281 RMIVRCBSQPCSCQ-NBXICJOTSA-N 484.721 6.501 30 40 JKEB in-man COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 8440710 KASGLOTURQDTTG-DEOSSOPVSA-N 469.965 5.597 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1 8771268 NLPNXWBVMLJGHW-ZSUDGOGXSA-N 468.582 5.371 30 40 JKEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@@H](Cc4ccccc4)c4ccco4)[C@H]3[C@@H]3O[C@@]132 8790542 LOSMUTSGWVORLE-QYRBQQEGSA-N 463.618 5.111 30 40 JKEB O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)c(Cl)c1 8972163 SAQDBZKSNQEPHH-AFUMVMLFSA-N 488.769 5.838 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 9009003 QXOMKSBGMZGDKU-JOCHJYFZSA-N 483.351 5.566 30 40 JKEB Cc1ccc(-n2c(N/N=C/c3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 9183449 KKILWMSQQZXZCM-UVHMKAGCSA-N 462.550 5.192 30 40 JKEB Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1cccc(C(=O)OC(C)C)c1 9196665 TYNXAXGMIRJDQW-UVHMKAGCSA-N 458.389 6.090 30 40 JKEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cc2cc3c(cc2nc1Cl)OCCO3 9291598 ORGSRQUWTDQHBD-AMVVHIIESA-N 496.958 5.649 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CSc1ncccn1)[C@@H]2c1cccs1 9483699 JPQSEAIAMVIHQK-HSZRJFAPSA-N 476.627 5.473 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C/c2cccs2)sc2c1CC[C@@H](C(C)(C)C)C2 9907641 YSBCQXHRXMCASB-KSXCTLEASA-N 452.645 6.972 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2oc3ccccc3c2CSC2CCCCC2)n1 9963774 KQOCCIFMFZVHLP-SFHVURJKSA-N 468.600 5.797 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 12273708 ZWFHMIFWTRVEQY-JYFHCDHNSA-N 457.486 5.411 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(OCc2ccccc2)cc1 12346883 WOWKMVNIAUZKNE-SANMLTNESA-N 491.591 5.945 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc(OC)c1OC 12416604 IKKXREMGMGHVJC-XMMPIXPASA-N 455.514 5.234 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(Cl)cc1 12652311 NMCGRKVSDVXERR-HFJWLAOPSA-N 475.976 6.427 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)O/N=C(\C)c3ccccc3)n2)cc1 12844448 CPABQKNREPKZPO-CCVNUDIWSA-N 461.465 5.231 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 12951686 ICSWZTZNFSNFLQ-PNUVEVHESA-N 484.335 6.096 30 40 JKEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccc(Cl)c(Cl)c1 13576794 YIEOEYYJMKVDHF-ULJHMMPZSA-N 475.317 5.216 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N/c3ccc(CC)cc3)NC2=O)cc1I 13892630 ZTMDCECDEAHSOD-LDADJPATSA-N 478.355 5.144 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(C(=O)c5ccccc5)cc4)C3=O)n2)cc1 13898623 GKIFIEWOPVLSMG-KRUMMXJUSA-N 495.564 5.240 30 40 JKEB N=C1S[C@H](/C(=N/c2ccccc2)c2ccccc2)[C@@H](c2ccc(F)cc2)N1c1ccccc1 16450766 NHDUOPXJCYGFFO-GTQKZHHGSA-N 451.570 7.245 30 40 JKEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C 16805803 RNURFNQYJDZFKV-NDEPHWFRSA-N 499.607 5.941 30 40 JKEB CC(C)CN(Cc1c(O)ccc2c1O/C(=C\c1cccc(Br)c1)C2=O)CC(C)C 20647049 LJKREKCGVZUJCP-JJFYIABZSA-N 458.396 5.885 30 40 JKEB Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc2c(c1)OCCO2 23055302 JNJCAFGFXJZGQX-YRNVUSSQSA-N 486.365 6.640 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](NC(=O)CCC)C(Cl)(Cl)Cl)cc2)SC1=S 26967282 GQGROHDMYQXPJQ-VWILAXROSA-N 493.865 5.065 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OC/C=C/c4ccccc4)ccc3C2=O)c2cc(OC)ccc21 28182628 DFXOLFRVVQPNQM-LDFRNDFOSA-N 451.522 6.378 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)c(C(=O)O)c1 32115608 QGGHHZKLSZQSTI-UHFFFAOYSA-N 499.607 5.937 30 40 JKEB O=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H](N2CCCCC2)C12CCCCC2 33435828 JPWALHSQSADKOO-USETWSQJSA-N 459.678 6.206 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1ccc(C)cc1 35656714 XYXHPWMVVSXIEJ-ZKEFIBFISA-N 488.565 5.515 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3ccc(OC(=O)c4ccccc4Br)cc3)n2)cc1 59387384 YTTYMLXAJZZBBY-VULFUBBASA-N 492.398 6.546 30 40 JKEB CC(C)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)cc1 59459194 QPYXVGJDMWVPDB-UVHMKAGCSA-N 496.057 7.260 30 40 JKEB Clc1ccccc1COc1ccccc1/C=N/C1=N[C@H](c2ccco2)[C@@H](c2ccco2)S1 59461391 KCKFVXCKFICWET-RONFPKJASA-N 462.958 7.109 30 40 JKEB O=[N+]([O-])c1ccc(N2CCC(c3ccccc3)CC2)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 100475903 DGKGJQVOQSTSCD-AJBULDERSA-N 475.548 7.629 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 102704209 QITAIJQGJFUCOZ-MRJHHRETSA-N 476.579 5.555 30 40 JKEB CCOc1ccc(C(=O)O)cc1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 108040624 KHFPXULXTCFCCR-HSIVCTKQSA-N 472.566 6.209 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3c(C)n(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1 108418581 WUGQTIZRVZSVCT-QKSAGWNYSA-N 498.608 5.401 30 40 JKEB C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(-c3ccccc3)s1)C2=O 253536541 VGZYSFLMWKRVEA-QJYBVNDXSA-N 458.667 7.301 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3cccc(C)c3C)NC1=O)[C@H](C)CC(C)(C)N2C(C)C 260572317 UNRJIYIHHYTWCR-LPANUZLBSA-N 461.675 7.004 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1OC 408726581 TXJWUZQTUWCTKF-BLEOTABNSA-N 458.583 6.519 30 40 JKEB O=C(O)c1ccc(COc2c(Cl)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 408749311 FOPYURDIVJKPNR-OPVMPGTRSA-N 461.261 5.020 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1 408775737 JLNNNJQKSBJYBY-ODLFYWEKSA-N 466.906 5.636 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1cccc(C)c1 408912413 FWVBFRFXSWMAMO-UHFFFAOYSA-N 463.327 5.808 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C)cc3)c(OC)c2)C2=C1CCCC2=O 408919865 DOTKAHKFOSHRLQ-UHFFFAOYSA-N 471.597 6.016 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Cl)ccc2OC)S/C1=N/c1ccc(N2CCCCC2)cc1 408930500 XVHGTWCIWMNDQI-SGXAETBLSA-N 456.011 5.963 30 40 JKEB CC1(C)OC(=O)C([C@H](c2ccccc2OCc2ccccc2C#N)c2c[nH]c3ccccc23)C(=O)O1 409114163 JFPKNIZUCAMYLJ-RUZDIDTESA-N 480.520 5.203 30 40 JKEB COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1 409135970 VJMWJMUXVOTMGJ-HMAPJEAMSA-N 478.957 5.328 30 40 JKEB CC(C)N1C(=O)/C(=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 409145954 QYEUASYENLIFTG-JDNRKTACSA-N 467.594 5.485 30 40 JKEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1cccc(F)c1 409167424 KMYSYZIIYUBNJQ-ZMOGYAJESA-N 474.513 5.521 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/Nc5ccccc5)(c5ccccc54)[C@@H]3C2=O)cc1 409177083 CKTONNIZHHXOJU-NPXBXCMVSA-N 483.571 5.644 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(OC)cc2)nnc1-c1ccccc1 409195981 XVYMFHJOQIDXLZ-PCLIKHOPSA-N 459.531 5.784 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N\c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2)cc1 409210629 FZDTZTAGJKVTCN-MVTUMNDISA-N 472.610 6.749 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2OCc2cccc3ccccc23)cc1 409213180 OYMIRQDCEKMAKK-OGLMXYFKSA-N 460.371 7.331 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(I)c1OCc1ccccc1 409217348 PJEXZJOHBIZAOZ-DHRITJCHSA-N 491.756 6.591 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409314020 JUYYSLPLKGNBPW-JTQLQIEISA-N 469.166 5.567 30 40 JKEB C#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC 409316526 YTVUIRPEUVQTSF-UHFFFAOYSA-N 494.389 5.110 30 40 JKEB CC[C@@H](C)Oc1cccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409323615 OSQFWGRVECHWEU-HZPDHXFCSA-N 456.384 5.732 30 40 JKEB CC(C)(C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385322 GJCTXQQNNXLLAH-JFLMPSFJSA-N 476.920 5.685 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 648579 COHFOQCXCAFOKC-AREMUKBSSA-N 493.575 5.580 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 781291 PGLJDOIQSCETFN-OSPHWJPCSA-N 451.563 5.735 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1)c1ccc(Cl)cc1 1414765 TWMGSAFPOQWAID-DEOSSOPVSA-N 456.929 5.642 30 40 JKEB Cc1sc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)c(C#N)c1C 2181076 VGBMWAIITWPUEQ-UHFFFAOYSA-N 486.047 5.930 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3oc4ccccc4c3C)c(OC)c2)SC1=S 2218070 OZXCNJPLJRCXDH-MOSHPQCFSA-N 465.552 5.356 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc3c(c2)OCCO3)c2nc3ccccc3nc12 2264374 PIZLHUIFHUXNIF-UHFFFAOYSA-N 460.534 5.054 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1occc1C 2657120 CQUWYZQMGADIAG-UHFFFAOYSA-N 457.770 5.724 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C#N)C1 2742614 ZJXSHXNNQMCSKH-FQEVSTJZSA-N 479.649 7.628 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 3043392 OVOCTRDRSWJUQR-NDEPHWFRSA-N 464.521 7.318 30 40 JKEB Cc1cc2nc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)c3)oc2cc1C 3083432 BINFUEMKRXMCQW-LUOAPIJWSA-N 483.793 7.601 30 40 JKEB COc1ccccc1NC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1 3299207 YCXIUMBZJUNJJM-HYARGMPZSA-N 457.650 5.191 30 40 JKEB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccccc3)S2)cc1 8426775 OYNKIOHSCFSAEM-GDHFJQHYSA-N 487.581 5.024 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(Cl)cc3)c2C#N)cc1 8440194 NOYZZXWBUAWTFM-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 8782018 FGRWTNWJMIPCPC-BJDMYTOTSA-N 472.741 6.606 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc(-c2cn3ccccc3n2)cc1 8834472 LHRGEUBYWYMECK-FOKLQQMPSA-N 471.152 5.983 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9462061 BVNRHHDBLHZULF-HSZRJFAPSA-N 462.933 5.302 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(OC)c1OCCOc1ccccc1C 9463203 SQCDKRBZXULOCF-WGOQTCKBSA-N 463.559 5.526 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=S)N=C2O)c2ccccc21 9907489 JUIKPLCOWOKHPL-YDZHTSKRSA-N 480.524 5.372 30 40 JKEB COc1ccccc1NC(=O)c1ccc(/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)cc1 12563171 UAIAJWIFKBZJHN-KDJFERLWSA-N 461.521 5.615 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(C)c(Cl)c2)c1 13286113 NHJFAXGKKADSRN-SMTACHQSSA-N 478.042 7.136 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)c1 13569171 GXWKBAAUGSZOFO-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 13749291 DKCXDBVCCJEJLV-DKUDOZJNSA-N 483.616 5.009 30 40 JKEB N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 13810460 ZCAXLTVJBGHRHW-DEOSSOPVSA-N 467.617 5.145 30 40 JKEB C[C@@H]1CC2=C(C[C@@H]1/C=N/n1cnc3c([nH]c4ccc(Br)cc43)c1=O)C(C)(C)CCC2 13811689 VAZLUDCPUSTMNI-AIIIKSABSA-N 467.411 6.027 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3ccccc3)C(=O)N2/N=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C 16711872 DBECKNDLFIOTNZ-WMGCQXHWSA-N 493.592 5.123 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 16741795 BXVATWAQSQEYEQ-NSYGIPOTSA-N 471.553 5.679 30 40 JKEB C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 17085120 QEWFBZFYXKAULU-JQBIEYAESA-N 454.423 5.531 30 40 JKEB COC(=O)c1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 19855672 BORDIQGADBMRBP-ZTKZIYFRSA-N 484.577 5.619 30 40 JKEB Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1Cl 22715602 ZXHMTRUFMRELIX-PEKVBPLLSA-N 479.045 7.645 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)cc3)nc2c1 22753041 HKCGLSMKVYWNOS-JUCPORTRSA-N 494.345 7.135 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1 59104845 VXYXWDXGNZTEPE-ZOVWXIRQSA-N 457.393 5.289 30 40 JKEB CCOc1cc(OCc2ccccc2)ccc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 59484179 BSOUPIVKHKABRZ-UHFFFAOYSA-N 499.651 6.638 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO 85809059 QAJHAMGOPUEFRR-MUUNZHRXSA-N 470.779 8.265 30 40 JKEB biogenic CCCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 97940025 SAMIPMHZCWUSHY-QGZVFWFLSA-N 457.567 5.389 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3C)N(C3CCCCC3)C2=O)Sc2ccc(OC)cc21 100200420 HIGKRSCFCDCMLR-SCMILFJUSA-N 479.671 6.701 30 40 JKEB FC(F)(F)c1cccc(N/N=C2\C(SCc3ccc(Cl)cc3Cl)=Nc3ccccc32)c1 100408115 GWYCXWJCDVQYGO-COEJQBHMSA-N 480.342 7.805 30 40 JKEB CCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OC 100894374 OFVCZHAJTOMNIH-JWGURIENSA-N 484.021 5.377 30 40 JKEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 105531790 XKAUGVZGOJEIFA-IREOTUMZSA-N 474.970 5.439 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3cccc(F)c3)S2)cc1 408533471 RCJQUSNGMSMAGW-XKZIYDEJSA-N 452.938 6.258 30 40 JKEB O=C(O)c1ccc(Cn2cc(/C=N/c3ccc(Br)c(Cl)c3)c3ccccc32)o1 408543388 QTXITFJQHJZGGD-YSURURNPSA-N 457.711 6.147 30 40 JKEB COc1ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)cc1Br 408721717 XKDQJDHTJPXPGJ-LSHDLFTRSA-N 475.140 5.879 30 40 JKEB CCCCOc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c2ccccc12 408739272 UXXBDZYMLUQIMR-HAHDFKILSA-N 450.991 6.872 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OCC 408756801 XNCQHFSAKZRXHV-KQWNVCNZSA-N 494.613 5.210 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 408815177 IQHBVKPAJKYXHL-MTJSOVHGSA-N 473.356 6.603 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)cc2)C2=C1CC(C)(C)CC2=O 408899843 WEFWBWOSPQMJSJ-UHFFFAOYSA-N 451.607 5.417 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 408910582 HDAVKEOHNPKDLV-JTUAQWGLSA-N 491.399 8.062 30 40 JKEB Cc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(Cl)cc1 409148760 RGUULUXEGRZIRD-NDENLUEZSA-N 470.381 5.801 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409207894 CEDWULRIPGCFPZ-ISHFRVPGSA-N 493.456 6.670 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)S1 409228633 BVRCLLBLJHASCM-CIAFOILYSA-N 464.978 5.046 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N/c1ccc(F)cc1 409251369 PSHPWUUSMDVIAA-VCICBFQVSA-N 477.517 5.937 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OC(C)=O)cc1C(C)C 409282697 QAZREQUSHBEPEB-UHFFFAOYSA-N 499.567 5.320 30 40 JKEB CC(=O)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409283611 RFAHIWNSYLTVQX-UHFFFAOYSA-N 468.351 5.014 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1 409285898 XVRYPUBWRKDYFL-UHFFFAOYSA-N 475.346 5.470 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3cccc(F)c3)o2)cc1C(C)C 409295317 OBSGPBTTYRCPMC-UHFFFAOYSA-N 495.554 6.785 30 40 JKEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)CC 409296794 JDTYPIARVYOSDM-INIZCTEOSA-N 498.421 5.654 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc1OCC 409327074 HNSYOTYOQPRRQG-PDGQHHTCSA-N 494.407 5.958 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC)ccc2ccccc12 409335903 QGAQGXAQJZWBON-UHFFFAOYSA-N 478.390 5.936 30 40 JKEB CC(C)(C)c1ccc2c(c1)[C@@](O)(C#Cc1ccccc1)c1ccccc1[C@@]2(O)C#Cc1ccccc1 1564308 LWUZJNVYLHZNBG-SZAHLOSFSA-N 468.596 5.873 30 40 JKEB C=CCSc1nnc2c(n1)O[C@H](c1ccc3ccccc3c1)N(C(=O)CC)c1ccccc1-2 2114325 LLFDZBQKVXCUES-RUZDIDTESA-N 454.555 5.804 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)CCC1CCCCC1)C(F)(F)F 2427150 OALWBKKJXKONTM-AREMUKBSSA-N 490.566 5.450 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O 2679321 FVWKJULEUXIPEJ-UHFFFAOYSA-N 470.978 6.079 30 40 JKEB Cc1cc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 3166503 HNJBHFBXJURGMX-MUFRIFMGSA-N 460.931 5.922 30 40 JKEB Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccc(F)cc1)=N2 3199060 XDKVLYISFNNJFP-UUWRZZSWSA-N 490.401 5.217 30 40 JKEB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc12 3235557 ZUCSJXPFNHBCLW-UHFFFAOYSA-N 478.961 5.153 30 40 JKEB C[C@H](/N=C1/S/C(=C2\Sc3ccccc3N2C)C(=O)N1CCc1ccccc1)c1ccccc1 4089356 UHAOVPMVIBWNMA-BSQYVEGKSA-N 471.651 6.333 30 40 JKEB CCc1c(O[S@](C)=O)ccc(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)c1OC 4107572 ZQQHIMHBIXFDBC-NHRFMIRVSA-N 465.527 5.144 30 40 JKEB COc1cc(-c2c(C#N)c(/C=C/c3ccc(F)cc3)nc3c2C(=O)c2ccccc2-3)cc(OC)c1OC 8857198 ZXXLTHKZGIXIFE-JLHYYAGUSA-N 492.506 6.167 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(C)cc4)c3C)C1=O)cn2C 8993372 XVJALCSGLZCSIQ-DHRITJCHSA-N 453.494 5.639 30 40 JKEB COc1cccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1 9019041 GJZPHOVOTOVOIR-JHOBJCJYSA-N 478.592 6.314 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2c(F)cccc2Cl)C3=O)cc1OC 9158683 MNQFCPMGOXAQLF-UUYOSTAYSA-N 454.837 5.332 30 40 JKEB COc1ccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 9272564 NYYAWSINHFPGQF-MFPPOBTFSA-N 489.619 5.882 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)n1 9585725 XIZOXZQPYSSLKH-MRXNPFEDSA-N 458.012 5.447 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(SC)c2)c1 9596612 LGEIWNSNXXBABX-UHFFFAOYSA-N 473.019 5.696 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@@H](O)C[S@@](=O)Cc1ccccc1 9761176 WTDHSKFUWXVDGD-LHEBDHONSA-N 482.574 5.102 30 40 JKEB O=C(Oc1cccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1)c1ccccc1 10059703 PSAXRUZFAYUYCF-NDEPHWFRSA-N 461.542 6.772 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)nnc1-c1ccoc1C 13112750 FTSWGXFZNYDKJQ-JOCHJYFZSA-N 488.638 6.005 30 40 JKEB O=C(CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)N1CCCCCC1 14359681 QSJPNNZVIQWUOL-TWKHWXDSSA-N 472.585 5.598 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C)c(Cl)c1 15946585 UHBJUWQVCPTICP-JXAXBCJLSA-N 474.051 6.431 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC 17043808 VYMHFDOAMASPMG-JOCHJYFZSA-N 474.479 5.409 30 40 JKEB C=CCOc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 20458525 DOYCSCGIRDGASH-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB COc1ccc(C)cc1/N=C1\SCC(C)(C)N1C(=O)CCc1nnc(-c2ccc(C)cc2)o1 21588078 BYQUQQXRMGOCDQ-LCUIJRPUSA-N 464.591 5.336 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2C)cc1 21722883 PSTYGNJMEYYHTE-NDEPHWFRSA-N 481.596 6.852 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 35164458 FMUSFJANCFKPLO-VWLOTQADSA-N 466.597 5.696 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(C)CC(=O)OCC 35361938 ZWANHAMRZWYVDW-MMETVNMOSA-N 459.627 5.159 30 40 JKEB biogenic CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC 36047509 UPKUJPCIYRQYEF-AGTLBBOYSA-N 475.585 5.407 30 40 JKEB CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2cccc3ccccc23)C1=O 51366856 MKAPURLHYYUIIC-IPNHPEDBSA-N 496.430 5.855 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OC)c1OCc1ccc(C)cc1 59104251 KYRRISSDMPPLSI-JXKYSLRESA-N 450.604 5.623 30 40 JKEB CCCCCCCCCCCCCCCCCc1cccc(OCOCCOC)c1C(=O)O 73293963 JKQZMBTXYNWJGQ-UHFFFAOYSA-N 464.687 7.798 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)S/C1=N/c1ccc(OCC)cc1 97464854 UFMMKIVYRQIHPL-USFSGSQCSA-N 451.375 6.112 30 40 JKEB CCCCCCCCOc1ccc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 97980928 MNSNKEDPLJHFEJ-AYRFUNSJSA-N 487.547 5.828 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102520692 DPXDUSTZJSXYIE-KXDYMIPJSA-N 467.565 5.237 30 40 JKEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(Cl)c(C)c2)c2ccccc2C1=O 102629346 YZNFUPHFQJEONK-MEFGMAGPSA-N 466.946 5.027 30 40 JKEB CCCCCCCCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccc(Cl)cc1 103124586 ZTGLOUZDLBLHBF-UHFFFAOYSA-N 499.124 7.561 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(CC)C(C)(C)C=C3C)S/C1=N/c1ccccc1 208519046 HINUNNVEIRGZDD-HQKGYENSSA-N 459.659 7.031 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 408802522 FTPCOTWHUWQPSD-YUMHPJSZSA-N 457.039 6.658 30 40 JKEB N#CCOc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 408810913 NCLLPGNIYXLEEI-DICXZTSXSA-N 456.011 5.996 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1 408861173 OPVZPMBJOPFTKD-CFRMEGHHSA-N 473.985 6.243 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1ccccc1 408906790 KKNXISAFTAAAMK-YFQBKBOHSA-N 450.648 7.001 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)C(=O)N1C 408929452 JQNYLVIEQUWUMV-BLYKWHDGSA-N 486.218 5.867 30 40 JKEB CCOC(=O)c1ccc(COc2ccccc2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409047993 VNCJDWNUUHFXJN-IPBVOBEMSA-N 466.353 5.156 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c(OC)c1 409080598 ISRBUJFSRZCBGD-AQCJKUNZSA-N 480.630 6.190 30 40 JKEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OCC)c1OCc1ccc(Cl)cc1 409085570 DMDFNTYSPUPXGV-JFLMPSFJSA-N 466.925 5.795 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2cccc(F)c2)S/C1=N/c1ccc(F)cc1 409248796 QUABOVDPQWLWGA-BUFWBFRFSA-N 450.510 6.168 30 40 JKEB Cc1ccc(COc2ccccc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409282876 HUCDTZLRJFPCQG-UHFFFAOYSA-N 485.543 6.579 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(F)cc1 409293499 IMLCUUSPFDYMTO-UHFFFAOYSA-N 492.598 6.777 30 40 JKEB C=CCOc1ccc2ccccc2c1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409310023 PESMONCBNHOBBW-QGZVFWFLSA-N 490.401 6.273 30 40 JKEB C#CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 409322245 IPVJSWXPGCJZRZ-AWEZNQCLSA-N 472.770 5.220 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1 409360853 NSHDMAZVPWEJFE-UHFFFAOYSA-N 486.475 5.392 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409361012 PPCBFPIYXSCBKI-UHFFFAOYSA-N 490.988 5.274 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CC)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037875621 XOARHJNWGVXTOJ-QADMTWKBSA-N 471.037 7.317 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2F)cc1OC 648434 GMOPBNLKAVNLQH-XHCCPWGMSA-N 493.575 5.404 30 40 JKEB Cc1cc(I)c(O)c(/C=N/c2cccc(-c3nc4ccc(C)cc4o3)c2)c1 3050815 TWMINOMTNSUHLQ-WYMPLXKRSA-N 468.294 6.172 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)NC[C@@H]3CCCO3)c2C#N)cc1 6147978 DWXIAKUQWVMALR-NRFANRHFSA-N 494.016 5.337 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)cc1C 6280424 KDELAHVOUCLNMF-HXUWFJFHSA-N 498.051 7.677 30 40 JKEB CCCCCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1 8424630 NUGJYGDYNKIDKI-YCNYHXFESA-N 482.628 5.503 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(nc(SCC(=O)c3ccc(F)cc3)c(C#N)c2-c2cccs2)C1 8742108 VFLNEHJFYDMHGS-QGZVFWFLSA-N 464.631 6.947 30 40 JKEB CCn1c2ccccc2c2cc([P@+](Nc3ccc(C)cc3)(N3CCCC3)C(C)(C)C)ccc21 9139616 XNLXTZQORRUPFQ-XIFFEERXSA-N 458.610 7.602 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 9293036 RERIZLTVWAMVMN-WAIKUNEKSA-N 490.581 5.428 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl 9310241 WDEZEOVFUCOTLP-BHGWPJFGSA-N 491.287 5.843 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1ccccc1 12960173 QHUOQDLACSDLMI-UHFFFAOYSA-N 453.545 6.994 30 40 JKEB COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(Cn4cccn4)c3)C2=O)cc1Cn1cccn1 13120446 WCIHYANSSPDYMO-DFEHQXHXSA-N 480.568 5.023 30 40 JKEB Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(/N=C\c3ccc(Cl)cc3)cc2)o1 18059069 UJHBITNKCOEEKS-WGARJPEWSA-N 462.962 6.180 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1c[nH]c2ccccc12 22568035 CNEJLOBSRIXJCT-JYRCXFKTSA-N 460.537 5.942 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C(C)C)nnc1[C@H]1COc2ccccc2O1 23054899 NSQGNMCMFRHITR-OAQYLSRUSA-N 464.591 5.139 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 33407517 QRJYVDOWYSJQGT-OAHLLOKOSA-N 461.418 5.863 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2Cl)cc1OC 35147151 YENXKFXYSMIASY-VWLOTQADSA-N 491.971 5.487 30 40 JKEB COC(=O)Cn1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c2ccccc21 35362379 KHPHKXRERLNOTO-HSIVCTKQSA-N 479.646 5.752 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1cccc(C(=O)O)c1 35657159 DYPUOSUFMCXEBK-XDRPALAXSA-N 472.566 5.896 30 40 JKEB COc1cc(C(=O)/C(=C/c2csc(-c3ccccc3)n2)c2nc3ccccc3[nH]2)cc(OC)c1OC 49551946 MOMDZWTUYJLJPT-HKWRFOASSA-N 497.576 6.136 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(SCc4ccc5c(c4)Cc4ccccc4-5)sc3c2)c1O 59472558 CNDAUCCLPUHZIM-OKCVXOCRSA-N 494.641 7.625 30 40 JKEB O=[N+]([O-])c1ccccc1/C=N/c1cc2c3c(c1)[C@H](c1ccccc1)CCN3CC[C@H]2c1ccccc1 59506172 LAUMCXRZHFWXMR-SKWFZLDSSA-N 473.576 7.223 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(Cl)cc1 100355387 SUTJJFAUYJPUHU-BYNJWEBRSA-N 466.179 8.400 30 40 JKEB O=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 101006279 KDGIOTBLYAPNRR-UHFFFAOYSA-N 462.099 5.585 30 40 JKEB in-vitro CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1 102493287 BKNOHFOJVOZCPW-NPJIAGGLSA-N 499.051 5.447 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1 102529744 CJQNUILGEOGBDV-YDJIHCHBSA-N 457.835 5.985 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 102653572 ROOOSQWMNHPJCA-MEBZQPDRSA-N 455.510 5.276 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 102716875 LMZIAIBETJQMTB-CZNAVJSXSA-N 496.588 5.652 30 40 JKEB CN(/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1)/C(=C/C(=O)c1ccccc1)C(=O)c1ccccc1 104252265 FIGYXQSTKGPSBG-XWFWGDPBSA-N 499.566 6.218 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C/c5cccc([N+](=O)[O-])c5)[C@@]4(C)CC[C@@H]32)C1 118932579 NJTDPGNBYCUNCW-BZVVKATESA-N 491.628 6.688 30 40 JKEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 245229491 ZBCMEGSKSKZLFJ-IQWZOWSWSA-N 493.050 5.088 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1C 408560229 FXMUFIQYCIJUCA-UHFFFAOYSA-N 463.006 5.901 30 40 JKEB Cc1cccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)c1 408722007 OBOZLJYGKQMJIU-FZGPYELWSA-N 496.610 6.565 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCc1ccccc1 408788049 AKGPHDBPHOTVOF-GBIJUZDQSA-N 486.637 6.165 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408808095 DCUOGLSCFQXBRB-FMCGGJTJSA-N 478.404 6.888 30 40 JKEB COc1ccc(COc2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)cc2)cc1 408845074 JTTKKXXXDVCESL-DXJNIWACSA-N 496.632 7.217 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccccc2OCc2ccc(F)cc2)sc2c1CCCC2 408908124 DSQLBUJWKWGASD-MNBJERMJSA-N 484.596 7.348 30 40 JKEB C=CCN(CC=C)C(=S)Oc1ccc(C(=O)Nc2ccc3nc4c(nc3c2)CCCC4)cc1 408975539 MRVQOSJNRWGTAD-UHFFFAOYSA-N 458.587 5.099 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OCC 409057083 TYSPSRCNACCDDV-GQKMNLJRSA-N 484.961 5.073 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(C)n1-c1ccccc1 409086038 UKYDSEQYPFEUEG-MWLSYYOVSA-N 457.599 6.308 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(Br)c(Cl)c1 409086998 IGLBULDVKITSJZ-JQAMDZJQSA-N 471.708 6.370 30 40 JKEB Cc1cccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)c1C 409201476 NKRPLCHGJAXOSM-BHGWPJFGSA-N 460.273 6.970 30 40 JKEB C(=N/c1ccc(Oc2ccccc2)cc1)\c1c(OCc2cccc3ccccc23)ccc2ccccc12 409212684 RWHZBGVLWLGKLU-QCFMCPCVSA-N 479.579 9.115 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1 409225449 PVOOHGYEIWJVCO-UHFFFAOYSA-N 457.526 5.141 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccc2c(c1)OCO2 409333841 DMPQDTZMDIXISD-YZZGJZRXSA-N 480.567 5.267 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccccc1 409346755 NXAZDEBSEMJYEO-CJLVFECKSA-N 451.613 5.780 30 40 JKEB Cc1cccc(COc2c(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1 409405593 OSUOOUBRLUSJTB-UHFFFAOYSA-N 490.519 5.741 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OC 1531244981 FPRDEKRVVOEIIT-QQUGTJAQSA-N 493.745 5.125 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(C)(C)C)c1 1531264837 KBAIMSXAIZXZNM-HEOQCTJZSA-N 470.411 5.980 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Cl)c1O 720487 ZPTAUJDATJAHKY-DLUDVSRJSA-N 481.379 6.687 30 40 JKEB O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2 4078047 BZQIHFFZGNWTKN-IVCQMTBJSA-N 469.799 7.626 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2ccc(F)cc2)cc1 4106216 NAHLYQSBTHSZDS-RMEKRLHFSA-N 498.004 6.666 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])o1 6077201 WKHJJXOJVXZRAI-MUUNZHRXSA-N 498.966 7.971 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 8440068 DOBYDZAPWUHOSS-MUUNZHRXSA-N 475.544 6.566 30 40 JKEB COc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 8811370 ZQYGCMURIQDAKK-LUOAPIJWSA-N 484.210 7.012 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(CC)cc2)c(C)c1 8817925 KHVGDNLGTKXBNU-SANMLTNESA-N 478.633 5.266 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3cccs3)s2)c(OC)c1 8867578 GEIQXICOAUQMEI-DHRITJCHSA-N 499.017 6.241 30 40 JKEB Clc1cccc(Cl)c1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 8872887 QFFRFQCMOJIKEC-AFUMVMLFSA-N 450.333 6.112 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8898506 RJRPFEUMVDEOBO-RUZDIDTESA-N 456.542 5.775 30 40 JKEB 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C=CCn1c(SCc2cc(OC)c(OC)cc2Br)nnc1-c1ccoc1C 12802346 CLRKSKSZRTYNHJ-UHFFFAOYSA-N 450.358 5.105 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 13040439 GCAOPEHSKNATCW-NTUHNPAUSA-N 499.485 6.026 30 40 JKEB Cc1ccc(C)c(/N=C2\SCCCN2C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1 13129052 YZXBRWRJAYVYHQ-PNHLSOANSA-N 484.046 6.537 30 40 JKEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 13810294 SWWMEDRJTSODAA-IBGZPJMESA-N 467.780 5.177 30 40 JKEB CCN(CC)c1ccc([C@H]2C3=C(Nc4ccc5ccccc5c42)[C@H](C(=O)OC)C(C)(C)CC3=O)cc1 14945095 KLWMWRPMVLWSLK-LEAFIULHSA-N 482.624 6.286 30 40 JKEB CCOC(=O)Nc1sc(N/N=C/c2cccc(Oc3ccccc3)c2)nc1-c1ccc(C)cc1 16751488 ZYUUUTAPWPJGMB-WPWMEQJKSA-N 472.570 6.925 30 40 JKEB Cc1cc(Br)ccc1/N=C\c1ccc(/C=N/c2ccc(Br)cc2C)cc1 17063343 OPMCYVBWXGBRET-KGRJIBJCSA-N 470.208 7.330 30 40 JKEB Cc1cc(Cl)ccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 21721968 DPVRHCWLKTZOSS-SANMLTNESA-N 461.949 5.860 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C1=O)cn2C 28182501 OAPGWNKJNRSEEG-GATIEOLUSA-N 477.919 6.483 30 40 JKEB CCn1c(C)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 33730211 TVNONWVLEXBVTO-XKDHVQBQSA-N 459.549 5.196 30 40 JKEB Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 34897654 PGRLCKCMBDIDRX-MHZLTWQESA-N 469.541 6.917 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 35570703 ZSKIWSWEZHHVGY-ZURNXJETSA-N 482.705 6.709 30 40 JKEB CCSc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1 59483320 SAVRFJVFTSWJFT-YDZHTSKRSA-N 452.586 6.613 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)c1sc2ccccc2c1Cl 59500695 DOIIBZGUADDLBS-DHRITJCHSA-N 470.775 7.287 30 40 JKEB 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 85531616 NXAZWYWJZDFISF-DWSDSBKUSA-N 484.677 6.551 30 40 JKEB biogenic,in-vitro 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JKEB COC(=O)c1ccc([C@H]2NC(=O)N(c3ccc(Cl)cc3)C(C)=C2C(=O)c2ccc(C)cc2)cc1 3418784 PDEHGFNAJJKKRQ-XMMPIXPASA-N 474.944 5.863 30 40 JKEB CNc1nc(N/N=C/c2ccc(Cl)cc2Cl)nc(Nc2cccc(C(F)(F)F)c2)n1 6136079 LZKPEAHACGTXQV-YCPBAFNGSA-N 456.259 5.429 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1[N+](=O)[O-] 6280890 PFWVPHVQLXCMBZ-LJQANCHMSA-N 494.576 6.623 30 40 JKEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1cc(Cl)ccc1OC 8385172 DDWICKWNPPHDGW-PAEYTKSYSA-N 466.390 5.291 30 40 JKEB O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820794 YFFZZWWVYZJHNC-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3cccc(F)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 8872870 DKKWNSGWGCYCCV-VULFUBBASA-N 472.484 5.469 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8987393 QNZRRTAROZKUMM-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1SCC(=O)NCc1ccc2c(c1)OCO2 9357115 ASRQITXVNWHLMK-UHFFFAOYSA-N 485.590 5.486 30 40 JKEB C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9397832 LAASRECYNKMKAU-UHFFFAOYSA-N 495.608 5.656 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3C)C2=O)c2ccccc21 9420791 OLXNUXBBBHYBCT-WPWMEQJKSA-N 479.576 7.103 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1 9664171 RUXXZNPQNMWPFP-UHFFFAOYSA-N 459.962 5.249 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nc2ccccc2c1=O 9666434 PXSLSCWXPOBCNY-CYBMUJFWSA-N 484.553 5.104 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccs2)c1 15920311 SEJPAJIAUBFHGQ-XMMPIXPASA-N 488.565 5.068 30 40 JKEB CCOC(=O)N1CCc2c(sc(/N=C/c3ccccc3F)c2C(=O)Nc2ccccc2OC)C1 15946522 HXKZSTZUSKHULW-MZJWZYIUSA-N 481.549 5.413 30 40 JKEB CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1 16052166 QPKIEBNVIOELIR-MHZLTWQESA-N 452.595 6.479 30 40 JKEB in-vitro Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20101697 BUHOPOQQEWYHSB-NDEPHWFRSA-N 498.623 5.412 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)C)cc1 20149935 NYMFGGQWXMSEAM-RUZDIDTESA-N 460.574 5.476 30 40 JKEB COc1ccc(CN/N=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)cc1OC 20196621 PPPKCSYOXDCTKF-RWPZCVJISA-N 478.390 5.593 30 40 JKEB CN(Cc1ccccc1)Cc1c(O)ccc2c1O/C(=C\c1cc3cc(Br)ccc3o1)C2=O 20648862 BTKJIDUBIQBQEB-CFRMEGHHSA-N 490.353 6.149 30 40 JKEB COc1ccccc1CN/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 20761386 AJIDFOJPUPYQOV-RPPGKUMJSA-N 494.216 6.467 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cc(Cl)ccc2Cl)c1=O 28539040 KZOSOYNUPMPRKD-UHFFFAOYSA-N 498.233 5.930 30 40 JKEB O=C1/C(=C\c2cccc(Br)c2)CSC/C1=C/c1cccc(Br)c1 31861465 HGFNERWBYXJBFK-DUGOVBPYSA-N 450.195 5.995 30 40 JKEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 40032984 UUJMQXUTWBTPAX-OXWVMCNISA-N 494.591 5.023 30 40 JKEB Cc1c(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccccc1 59104442 MWRZLLUDUSVZPM-SRZZPIQSSA-N 458.272 5.119 30 40 JKEB Fc1ccccc1COc1ccc(Br)cc1/C=N/Nc1nc2ccccc2s1 59418087 LQWZPPVYVQLAPU-WYMPLXKRSA-N 456.340 6.223 30 40 JKEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccccc1Cl 59433744 PDVXUMDKLNDQOB-CCVNUDIWSA-N 464.953 5.485 30 40 JKEB Cc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(F)cc4)cc3s2)cc1Cl 59483469 PRBGQORPVGQIMF-RPPGKUMJSA-N 469.994 6.879 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OC(=O)c1ccccc1 59514479 TVSXLXSIMXXSSI-PXLXIMEGSA-N 478.957 5.850 30 40 JKEB CCCCCCCC[C@@](C)(CC)c1ccc2c(c1)OCCOCCOCCOCCOCCO2 59663500 XOSSWKPWRIJPRN-MUUNZHRXSA-N 480.686 5.943 30 40 JKEB N#Cc1c(CCCNC(=O)N[C@@H](c2ccccc2)c2cccc(Cl)c2)nn(-c2ccccc2)c1N 62626220 TVLAUKJOVWAJAX-VWLOTQADSA-N 484.991 5.001 30 40 JKEB CCCCCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 70692408 OIVUASWZTXTPGT-QHCPKHFHSA-N 496.648 5.635 30 40 JKEB biogenic CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101025339 RLCGFGLESMXZQU-ULNSLHSMSA-N 498.623 6.477 30 40 JKEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101308200 VAGFRBUJGBKBSG-NFPRWMPLSA-N 493.050 5.088 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 102505127 AZKXKTNNOBSCNT-NXLSWJSLSA-N 468.578 6.354 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 102711199 HAWZQJVJDQQZFW-DFXXOVSGSA-N 498.623 5.338 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c2O)cc1 103852110 OLWNANRWXVGYCS-OPEKNORGSA-N 460.437 5.134 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1ccnc2c(Cl)cc(Cl)cc12 104252241 MFXAOLFGKREBCV-AREMUKBSSA-N 481.552 8.598 30 40 JKEB CC(=O)O/C(=C1\C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]12)C(F)F 118927460 XBGMNRYEKCQXGG-YNXJXENISA-N 450.522 5.142 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1OC 408725541 JZPWIGUIPIKPDC-BGTPXQLESA-N 470.594 6.685 30 40 JKEB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC#N 408811793 RSKVJBKJWGAZEP-FXXWCRQVSA-N 476.622 6.042 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OCC)c1OCc1cccc2ccccc12 408909603 HKOBIHCIMCEONO-LQNQUEJISA-N 482.540 6.295 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C(=O)N2C)cccc1C(=O)O 408933097 HKWUNWCHLFCGEH-IZPOVNOESA-N 476.510 5.194 30 40 JKEB COc1cc(OC)c(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Br 409084789 MXLZOBWPFXKIPQ-DSKMXOTJSA-N 461.425 6.301 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(OCc2ccccc2F)cc1 409091459 UOKPHEIGXPAEPF-HIWRWHBISA-N 482.481 6.672 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(OCC)c1OC 409165795 ABSOJKJCHPMHDW-UDWIEESQSA-N 486.977 5.151 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 409319648 JPZUKKNWJQTPFY-OAHLLOKOSA-N 494.349 5.254 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccc(OC)cc2)C1=O 409346992 PGBOLNZMGOKUFN-PDGQHHTCSA-N 462.390 5.428 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409350583 SCEPWIMREJWHJS-LJQANCHMSA-N 477.634 5.118 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccccc2)cc1 1531297056 IGUOSHJOXLNZBL-AKBIMGJMSA-N 492.442 6.706 30 40 JKEB N#Cc1ccc(-c2ccc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)o2)cc1 1097370 MMZVFDKLIGWACK-UHFFFAOYSA-N 475.529 5.567 30 40 JKEB O=C(C/N=C/c1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1cccc(C(F)(F)F)c1 1397903 XJTGZZDZPWYYTO-VPUKRXIYSA-N 452.354 6.213 30 40 JKEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c1 2439768 IBLJDLGVCTZVIW-UUYOSTAYSA-N 481.298 5.302 30 40 JKEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(OC(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1 2796909 LBBZDLVMHILUDD-OAQYLSRUSA-N 462.512 5.202 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1 3101013 BFLSIYUEQMDYEP-JFLMPSFJSA-N 473.326 7.277 30 40 JKEB N#Cc1c(NC(=O)c2ccc(Br)cc2)n(CCc2ccccc2)c2nc3ccccc3nc12 3205327 FMSIUQJYJNSDSA-UHFFFAOYSA-N 496.368 5.714 30 40 JKEB CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4043523 CFYVZQVTBQZJLF-VWLOTQADSA-N 450.623 5.623 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3C)n2)cc1 6246177 LEBUFHOKBXVNBN-FQEVSTJZSA-N 498.051 7.677 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)cc(-c3ccccc3Cl)c2C#N)cc1 6246212 BJTHGUWQJQQAKN-HXUWFJFHSA-N 498.051 7.677 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)cc1C 6280437 KDELAHVOUCLNMF-FQEVSTJZSA-N 498.051 7.677 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(Cl)c(Cl)c3)sc2c1 9334047 KCZVQGXUYHSSAH-HXUWFJFHSA-N 499.375 6.596 30 40 JKEB C#CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 9731335 RDGHAODGSQACDM-UHFFFAOYSA-N 451.994 5.667 30 40 JKEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 9777537 PBZQPDADXIZTMY-YRUIYKTESA-N 481.524 5.134 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 9969584 KTXSSNJZFDRZSG-QFIPXVFZSA-N 494.341 5.385 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1 11612176 KOAXIPNZAUXYRE-UHFFFAOYSA-N 467.616 5.042 30 40 JKEB COc1cc2c(c(OC)c1)[C@@H](c1sccc1C)C1=C(C[C@H](c3ccc(OC)c(OC)c3)CC1=O)N2 12349829 RODIXRZKWDMMOT-SOKVYYICSA-N 491.609 6.049 30 40 JKEB CN1C/C(=C/c2cc(OC(F)F)ccc2Cl)C(=O)/C(=C/c2cc(OC(F)F)ccc2Cl)C1 12497754 YABWKTDOTNYKHS-GEMWTQJRSA-N 490.280 6.178 30 40 JKEB CCN(c1ccccc1)S(=O)(=O)c1cccc(/N=C/c2ccccc2OC(F)F)c1Cl 12599829 MGXMFGNRBGZLDU-CVKSISIWSA-N 464.921 5.907 30 40 JKEB N#CC[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc(C(F)(F)F)c1 12956682 LPCDLLVHBIQYEK-ZDUSSCGKSA-N 451.754 5.324 30 40 JKEB O=C(CO/N=C/c1cccc(Oc2ccccc2)c1)Nc1ccccc1Sc1ccccc1 13117161 XXNAYBPEKUBWTD-TURZUDJPSA-N 454.551 6.619 30 40 JKEB COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC 13568604 QXAUUNMZTMCVMR-WZQKQDCOSA-N 462.571 5.753 30 40 JKEB CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c(C#N)c1C 14269827 MZUDKBVTOQJTOH-UHFFFAOYSA-N 457.964 5.038 30 40 JKEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccccc1Br 15018816 LTLJFPYHPNGNMW-SRZZPIQSSA-N 458.272 5.119 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc2ccccc2c1 15944959 XUZLGEUDBBAGNJ-SMTACHQSSA-N 480.058 7.267 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2cccc3ccccc23)C1 15946478 CXNHHKWUJUFMHH-ZTCXCAHESA-N 466.650 8.055 30 40 JKEB Clc1ccccc1-c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 16490563 LNLXKFAKNCBXGZ-QRQIAZFYSA-N 481.947 6.718 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 19892615 WNWYRMLAWOBHBG-ZQDHAPQSSA-N 493.575 5.546 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 20058109 VBYYTFZTUAOOMF-NFQMXDRXSA-N 457.570 5.543 30 40 JKEB C(=N\Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)\c1cccc(OCc2ccccc2)c1 30295683 DMTMJHSETZRHBC-BRPDVVIDSA-N 479.588 5.631 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 33358511 NVEFSQIIGWPOBV-JDXGNMNLSA-N 454.614 7.668 30 40 JKEB O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O)Nc1ccc(Cl)cc1 33378559 XCPBVLAOWGYGQR-BPDXMKQKSA-N 487.368 5.204 30 40 JKEB CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C(C)(C)C)cc1)CC2 33479402 LROZKVMIFJWJRP-UZYVYHOESA-N 481.596 5.548 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 35973814 ZKWBSCFWIXQZRI-CMWQGSDOSA-N 493.987 5.772 30 40 JKEB Fc1ccccc1COc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 59418306 OVEWBVZHTJYRPA-VUTHCHCSSA-N 489.599 5.016 30 40 JKEB Oc1ccc(Cl)cc1/C=N/c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 59461271 YFLRCGWLCFTHIY-KIBLKLHPSA-N 479.841 8.005 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)S2)c1 83316739 UTBSNYSAVUSSLX-JAIQZWGSSA-N 457.382 6.630 30 40 JKEB CC(C)Cc1ccc(-c2cnc(CCC(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)o2)cc1 95947165 QNNPYIKHVBVLHR-UHFFFAOYSA-N 470.617 5.079 30 40 JKEB O=C(Nc1ccc2c(c1)OCCO2)/C(=C\c1ccccc1C(F)(F)F)C(=O)c1ccccc1 96792853 ZGOWUDKQQANJKA-RGEXLXHISA-N 453.416 5.382 30 40 JKEB CCCCCCCCCCCCN1C(=O)/C(=C\Nc2ccc(CCCC)cc2)SC1=S 97961953 LTDGKICMJUAAKR-DARPEHSRSA-N 460.753 8.064 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Cl)c3OC)C(=O)N2CC)cc1 100259542 MDOCVRVBWHIDGK-USFSGSQCSA-N 495.826 6.134 30 40 JKEB CCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1 100959433 HNIXAJBSBGZOPW-IMVLJIQESA-N 479.086 7.229 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102504649 NPVMFEDXJCIAQE-MOBKVPTQSA-N 492.503 5.600 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)c1 102702849 RINVAGNLWMZZJL-COUQNMRISA-N 470.550 5.548 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 102857423 IGIHJFLUFJBIBE-MRJHHRETSA-N 494.931 5.724 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102877666 FEVOMRHVUPYPOJ-PGVNHDJNSA-N 476.579 5.610 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 106687127 NZTBMXOXJNTJKS-UQQQWYQISA-N 471.578 6.239 30 40 JKEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 107646593 MIRCCCTVEATOAD-CQSZACIVSA-N 475.401 5.237 30 40 JKEB C=CCOc1c(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cccc1OC 408530491 LILMMDVAGMZBSA-PDGQHHTCSA-N 460.349 5.259 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4)o3)c2C#N)C1 408580835 FAWQDYPDJROMJT-INIZCTEOSA-N 496.658 5.854 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(F)ccc1C 408593557 BIHOSDHJMDMQSE-UHFFFAOYSA-N 462.550 5.375 30 40 JKEB Oc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)cc1 408730019 DGAAIXLIGRKKBI-AJBULDERSA-N 493.404 8.030 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C)cc3C)c2-c2ccccc2)cc1 408740784 MKJYEQNUESNZOF-QCFMCPCVSA-N 498.626 8.355 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)nc1 408751475 ZUXZLQLVTQXSHQ-ZMFRSBBQSA-N 477.318 5.931 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)S2)cc(C)c1Br 408759805 MCDFYNORDVXSCD-AUWJEWJLSA-N 472.191 5.970 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)c2ccccc21 408858149 MUYYTLQRWVLMCR-MTJSOVHGSA-N 467.978 5.366 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)c([N+](=O)[O-])c1 408891205 MYEZZBFSLXBCAB-YSURURNPSA-N 495.706 6.488 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccc(C)cc1 408909022 BNRIHNVNBSEWGZ-BTYFBGDOSA-N 485.609 6.027 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 408930104 SDQIRSFGMZEWMN-NHZVUIOOSA-N 477.413 5.841 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(C(=O)O)c4C)N(C)C3=O)c2C)c1C 408940693 VHOZLYBEUWCVIV-BZKQUJQUSA-N 473.598 5.951 30 40 JKEB C#CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)cc1 408971229 DWEJKFQCRPRQBX-NDZAJKAJSA-N 470.638 7.039 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccc(C)cc5C)(c5ccccc54)[C@@H]3C2=O)cc1 408973415 AQJYGQYQAPEGRZ-TXAGPFMXSA-N 496.610 6.565 30 40 JKEB CCOC(=O)COc1ccc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc1OC 408975343 AONRJVGHOFKADP-LQKURTRISA-N 478.614 6.559 30 40 JKEB Cc1sc(N/N=C/c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)nc1-c1ccccc1 409020369 OOQVGUKWUQZVND-MFKUBSTISA-N 467.547 5.471 30 40 JKEB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1C#N 409072860 DYSBCSFMIOPSOH-SSDVNMTOSA-N 491.906 5.031 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409079839 BQNUEWSTWXTNIS-SRZZPIQSSA-N 487.222 5.717 30 40 JKEB CCOc1c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cccc1OC 409093338 YSHPZXAGZDHWOH-OPLXADLCSA-N 494.657 6.580 30 40 JKEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OCC)c1OCc1ccccc1Cl 409100701 RSQHTQQMIQPDNI-JFLMPSFJSA-N 466.925 5.795 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409114285 GOHSJKXWFNFMJQ-UHFFFAOYSA-N 466.965 6.875 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409115645 SPORMWFBNCATMT-UHFFFAOYSA-N 452.938 6.485 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)oc(-c2ccccc2)c1-c1ccccc1 409149287 AMGMWPGEEAESEF-UXHLAJHPSA-N 459.461 7.404 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c1OCc1ccc(C(=O)O)cc1 409187531 ROWSVJHAPMDESE-MTJSOVHGSA-N 494.956 5.517 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409212201 NXMHRNWDGMWOKG-LUOAPIJWSA-N 469.195 7.947 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)ccc1OCc1ccccc1 409233942 ISUVYFSAVDFQIY-CXJLONCNSA-N 488.609 6.297 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409282820 QTZMMABOPCPUSD-UHFFFAOYSA-N 467.447 5.372 30 40 JKEB COc1cc2c(cc1C=Nn1c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c1=O)OCO2 409283520 RQGJHCLAPJTRSP-UHFFFAOYSA-N 473.872 5.083 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409284950 SIGROENVSYMRCU-UHFFFAOYSA-N 497.220 6.044 30 40 JKEB CC(C)(C)COc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409299733 UYVMRYAGEBDWPU-UHFFFAOYSA-N 467.613 6.905 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409311964 IGKRZDIPBPAFEO-HZPDHXFCSA-N 456.384 5.732 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4ccc(F)cc4)c(OC)c3)C2=O)s1 409334732 IGCOWDIQLSOKIB-BAIFKEBXSA-N 469.563 5.245 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)cc1 409377677 KFHKBPHAPUDALC-MXAYSNPKSA-N 453.882 5.125 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1 409378731 QXLPZNITLCFRGF-VYYCAZPPSA-N 456.901 5.446 30 40 JKEB Cc1cc(/C=N/c2ccc(Br)cc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409385958 OXOGVVMXHTVUBG-WYMPLXKRSA-N 457.393 6.246 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C#N)cc2)o1 1531226856 LHYYBLQNALLAJK-FYDYWCEBSA-N 475.346 5.686 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C(C)C)c2ccccc12 1531297052 HKXVOXXZEGDOQC-NKZWWHGNSA-N 479.422 6.399 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1c(Cl)cccc1Cl 1409173 FRMXMULOXNPBDI-HXUWFJFHSA-N 483.317 6.699 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414746 KLSXHIFVUNXALR-AREMUKBSSA-N 468.528 5.690 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(S[C@H](C(N)=O)c3ccccc3)n2)cc1 1505945 NZFVUTVXERSEGQ-SANMLTNESA-N 481.577 5.623 30 40 JKEB CC(=O)/C(=N\Nc1ccccc1C)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 1820860 WZHYRTAJSCGPPG-BYNJWEBRSA-N 496.423 6.656 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 3098493 FOVABWVVWWUORY-XDHUDOTRSA-N 470.396 6.307 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Br)c(O)c(Br)c2)sc2c1CCCC2 3668400 OSKKDVXTIOWJAP-ZVBGSRNCSA-N 487.213 5.785 30 40 JKEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 8415401 IIAYQYMZGCLKBW-XMMPIXPASA-N 465.544 5.274 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 8817098 AAQBRWRYVGGKHX-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)c1 8818449 OUYLMPRMRYOGLV-IPPBACCNSA-N 452.493 5.057 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8894210 LYRYFNUTNUCXJT-HXUWFJFHSA-N 475.482 5.143 30 40 JKEB Cc1cc(NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)n2c(nc3ccccc32)c1C#N 8916466 JMQANGZDXLEHIF-UHFFFAOYSA-N 454.412 5.119 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 9008711 UXZLKTHCUDCEAH-QFIPXVFZSA-N 474.513 5.535 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)(C)C)cc1 9234497 DEYKONUTSONGDU-NPJIAGGLSA-N 478.633 5.146 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccc(F)cc1 9319612 VTTUVDAXVNXSJB-UVDDSOTQSA-N 496.626 7.434 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 9370659 UPEMDKIAWNCHAE-QFIPXVFZSA-N 461.901 5.300 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@@H]12 12886570 XLALVLYSXISYON-UKJKCSSNSA-N 485.668 5.701 30 40 JKEB biogenic COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@H](C(=O)O)c3ccccc3)n2)cc1OC 12952727 OJDHSENKCJMDKB-FQEVSTJZSA-N 474.460 5.574 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2Cl)cc1 13654613 JNYAIRXEFWBBHH-PEBXRYMYSA-N 455.341 6.257 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1CC 14134236 MUZVTLOAHSDXNV-UHFFFAOYSA-N 464.635 5.768 30 40 JKEB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 14271529 DDRSHXKETPMINK-QGZVFWFLSA-N 453.677 6.195 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)ccc1Cl 14408805 RKRZVKWNPHIHSF-SSDVNMTOSA-N 458.814 5.039 30 40 JKEB Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(C4CCCCC4)cc3)cc2[N+](=O)[O-])cc1 15979803 DOVMKYPBLZJXSX-RQZCQDPDSA-N 457.595 7.998 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@@H]2c1ccc(F)cc1 19894273 WDVAJOXHXBPPSR-MUUNZHRXSA-N 469.560 6.081 30 40 JKEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccccc3Br)S2(=O)=O)cc1 20575720 MUEUJTBQDHJRQZ-UNOMPAQXSA-N 489.416 5.305 30 40 JKEB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Sc1ccccc1C#N 25621643 LTSJJLUQPDRBJC-UHFFFAOYSA-N 469.488 5.439 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3cc(OCc4ccc(F)cc4Cl)ccc3C1=O)cn2C 28182487 ZTGDEMPXKISCMM-MWYAZZEHSA-N 463.892 6.175 30 40 JKEB ClC1=C(/C=N\N2CCN(/N=C/C3=C(Cl)c4ccccc4CC3)CC2)CCc2ccccc21 31670189 NLLWJUYFKKEIHI-QCOHSWCKSA-N 465.428 5.768 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCC4)c2C#N)C1 33600664 LZVVKTKMDMWFNZ-GFCCVEGCSA-N 494.608 5.799 30 40 JKEB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)O[C@H](c3ccccc3)[C@@]23CC/C(=C\c2ccccc2)C3=O)cc1 33670552 RKBDOAXHCTZDTQ-CERSPAEISA-N 494.631 6.862 30 40 JKEB biogenic CC(C)COc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1 33738516 RYHLPIDXVXGYFX-KKOPTWAASA-N 452.595 6.797 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3OC)c2c1 35164973 SBDZAEDQTKXMEI-HHHXNRCGSA-N 496.563 5.315 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)/C(=N/Nc2ccc(Cl)cc2)S1 36633784 RIRVNBHSGAOYOO-MSTCZHFQSA-N 494.407 6.835 30 40 JKEB Cc1c(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)c2ccccc2n1Cc1ccccc1C#N 59136268 RQQMIQGKFVXYBY-HYARGMPZSA-N 494.551 5.680 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1)C(=O)Nc1nccs1 59488191 HXCQDNNVBGZAIE-VTGBELTLSA-N 469.573 5.531 30 40 JKEB CCCCCCCCCCCCCCCCCc1cccc(OCOCCOC)c1CO 73406905 GQJYDZQEZRVOMB-UHFFFAOYSA-N 450.704 7.592 30 40 JKEB COc1ccccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 100290604 QBSVCHPTHNRFFP-NJZRLIGZSA-N 473.532 7.479 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1C 102715995 DEDLTKZBWBOSJO-QKJBWNOYSA-N 498.604 6.165 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc23)cc1 102717337 OOWJSWFGRCGYPA-HOGKFDNTSA-N 471.538 5.025 30 40 JKEB CCCCCCCCCCCCCCCCCCN/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O 102866536 ILMCAYTYQLWPHU-SHHOIMCASA-N 497.724 7.313 30 40 JKEB CCCCCCCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(Cl)cc1 103124580 GUGDGCUHAAHVSB-UHFFFAOYSA-N 499.080 6.892 30 40 JKEB Clc1cc(/N=C/c2ccc(Br)cc2)ccc1/N=C\c1ccc(Br)cc1 104227246 MZDIIDUMQOLLCP-WCNZDVDASA-N 476.599 7.366 30 40 JKEB COc1ccc(-c2oc(/C=N\c3ccccc3)c([N+](=O)[O-])c2-c2ccc(OC)c(OC)c2)cc1OC 104291444 HNAYZJPMQRYDPB-NTFVMDSBSA-N 488.496 6.307 30 40 JKEB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(/N=C/c4ccc(Cl)cc4)cc3)o2)cc1 104299835 VTZXGNBSGLBWMT-VULFUBBASA-N 462.962 6.180 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCC#N 106712044 ISTCJZGIKJVTAX-ODLFYWEKSA-N 463.342 5.531 30 40 JKEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 247838529 MZBVEIDYCNWRKM-VJCNCSRISA-N 477.645 6.436 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408529034 GMZZCOCVEZZHPD-BKUYFWCQSA-N 494.956 5.517 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3cccc4ccccc34)S2)cc1 408534636 VTZBTVRIGZXLIV-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB CCCCc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)cc1 408543281 PZPZYJFCUJDSFG-WEMUVCOSSA-N 484.640 6.994 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 408604732 HYZIZMTWLOFPFP-UHFFFAOYSA-N 470.978 5.575 30 40 JKEB COc1ccc(C2=C/C(=C\c3ccc(OCc4ccccc4C#N)c(Br)c3)C(=O)O2)cc1 408741161 HDKWGPDOJCEZKV-CIAFOILYSA-N 488.337 5.890 30 40 JKEB N#Cc1ccccc1Cn1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c2ccccc21 408813875 FTYXQPBZAQFIPO-MGBGTMOVSA-N 479.583 7.388 30 40 JKEB C#CCOc1c(/C=N/c2sc3c(c2C(=O)OCC)CCCC3)cc(Br)cc1OC 408820057 UUMVRLNKAPQYLP-ZMOGYAJESA-N 476.392 5.337 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1ccccc1C#N 408872439 NJLKBAYMXPZAGQ-OYKKKHCWSA-N 473.529 5.567 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc3[nH]c4ccccc4c3c2)S/C1=N\c1ccccc1 408880641 GKNIISKRDJQUIM-QHESRCQUSA-N 465.622 7.504 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 408881784 KOCVFZKXDBABBS-WQRHYEAKSA-N 494.794 5.912 30 40 JKEB C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCOC)C2=C1C(=O)CC(C)(C)C2 408900359 YEWQOYSMBKSZRI-UHFFFAOYSA-N 461.602 5.031 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408909863 IOGBXQWNCYDLDB-KBYIAWMASA-N 476.573 6.346 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)nc1 408914901 ZPJAXAUXCACJHI-OPVMPGTRSA-N 496.148 6.084 30 40 JKEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O 408917064 LTKMQOLBEZJNDL-UDWIEESQSA-N 462.354 5.641 30 40 JKEB C#CCn1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)c2ccccc21 408919359 WVVRQFOUXRIKSU-IFSURCIMSA-N 477.589 6.087 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1 408962804 VGQDQIXRXQFJFY-YBFXNURJSA-N 489.778 6.263 30 40 JKEB CC(C)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br 409055148 CXTBOUMACVKRPI-SXWFRPBWSA-N 489.391 5.416 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cc([N+](=O)[O-])ccc3O)c2C(=O)Nc2ccccc2)C1 409078667 IXHPHLZCXWQPIO-COXSBDCDSA-N 477.586 6.516 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(OC)c1O 409209190 GJXCQBUVPRFCMI-WQRHYEAKSA-N 460.349 5.128 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409210275 JPOPCWLSFIASSD-RPPGKUMJSA-N 479.252 7.227 30 40 JKEB N#CCOc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409298438 NDLRVZNLGFJTHV-UHFFFAOYSA-N 470.488 5.747 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409361464 SRGXCXFOUJYKLS-FQEVSTJZSA-N 475.445 6.190 30 40 JKEB Cc1cccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)c1 409363814 UOKIFJHYRYUJAV-UHFFFAOYSA-N 498.764 5.288 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(C(F)(F)F)c1 1531326630 PTEMTDIDJREZOB-BTQGWNRHSA-N 452.274 5.574 30 40 JKEB COc1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Br)c3O)C(=O)N2C)cc1 1014365 FDXUVBLSSUBRMM-IRNZGAOUSA-N 498.196 5.160 30 40 JKEB Cc1ccc(/N=C2\C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1Br 1065937 LXHOLLDZCSBCCO-PNHLSOANSA-N 460.375 5.241 30 40 JKEB CN(C)c1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3o2)cc1 1922551 LIPNLVBMQGOIMZ-BRJLIKDPSA-N 470.754 6.433 30 40 JKEB Cc1c(C(=O)OC(C)C)sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1C#N 2084150 BLIOFSGFLMSXPF-OAQYLSRUSA-N 450.585 5.966 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)c1ccc2c(c1)Cc1ccccc1-2 2150940 PMKMSTQUBWNWME-UHFFFAOYSA-N 486.518 7.185 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccc(Cl)cc3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2)cc1 2151255 XXRATJBXKXHFJE-RUZDIDTESA-N 468.984 6.313 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc(OC)c1OC 2450456 BFDRKOCULJLZCB-PXNMLYILSA-N 472.872 5.276 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1O 3184618 JEVKOTIGQVTFGC-BHGWPJFGSA-N 457.711 6.376 30 40 JKEB COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3280345 TXZLIRPLGHXPMK-UHFFFAOYSA-N 497.624 5.843 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)ccc1OCc1ccc(F)cc1 3347420 HUACOPOZJXLQDB-LGJNPRDNSA-N 468.941 5.496 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@H]2C1 5221288 RMIVRCBSQPCSCQ-VVYXYCRYSA-N 484.721 6.501 30 40 JKEB in-man Cc1c(/C=C2\CC/C(=C\c3[nH]c(C(=O)OC(C)(C)C)c(C)c3C)C2=O)[nH]c(C(=O)OC(C)(C)C)c1C 5813038 FMHUDYTXFMKFFN-IWGRKNQJSA-N 494.632 6.317 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1 8400586 BLYOIVXXTIAFFL-QPVYCHHJSA-N 482.945 5.549 30 40 JKEB in-vitro COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 9380352 USXPEFIPTBHOJD-WWQFTLRMSA-N 468.940 5.274 30 40 JKEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(F)cc1F 9506885 SLQWFHUMKLQDEG-PBQHRZKTSA-N 461.534 5.122 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)c2C#N)C1 9645794 LRZFTUAJOQPAGD-CYBMUJFWSA-N 469.661 5.054 30 40 JKEB Clc1ccc(CN/N=C/c2c(OCc3ccc(Cl)c(Cl)c3)ccc3ccccc23)cc1 10119138 JAJMZLUQHVVOGU-FJEPWZHXSA-N 469.799 7.503 30 40 JKEB Cc1c(C#N)c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)n(-c2ccccc2)c1C 11329512 DLHIRNRGEVPVHX-UHFFFAOYSA-N 477.735 5.117 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 12869904 ACWNTJJUZAIOLW-MJADULFSSA-N 498.748 7.660 30 40 JKEB biogenic CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N 13810543 JSRDAVDOPIOHGL-DMTNHVFBSA-N 493.746 6.270 30 40 JKEB N#Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2c1CCC2 14274961 JNQQUGWVYOEDCS-FNORWQNLSA-N 488.421 6.202 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ccccc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18198845 YTBYQELSLGICKG-IQGLISFBSA-N 481.577 5.899 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccs1)N(C(=O)c1cccs1)c1ccccc1N2 18283396 WVUWJNXSRREKBS-WINIVTDRSA-N 482.630 7.024 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4Cl)o3)c2C#N)C1 19928092 IPXLZWWIIDQXQW-ZDUSSCGKSA-N 487.050 6.205 30 40 JKEB O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 20080759 OPXLKRBZDYKCGM-HXUWFJFHSA-N 468.292 5.475 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccccc1C#N 20196524 CSNGXTWUZZJFAV-OKCVXOCRSA-N 479.964 5.330 30 40 JKEB C[C@H]1Nc2nc3ccccc3n2C(c2ccc(N(C)c3ccccc3)cc2)=C1C(=O)c1ccccc1 20569237 BGDZNPPISSLUKI-OAQYLSRUSA-N 470.576 6.761 30 40 JKEB COc1ccc(-c2csc(NC(=O)CSc3nc(C)cc(C(F)(F)F)c3C#N)n2)c(OC)c1 24284192 HLGMIZNIGMMJET-UHFFFAOYSA-N 494.520 5.152 30 40 JKEB CCCCCCCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CCCCCCCC 33354063 KHUBBHGFCASVFH-UHFFFAOYSA-N 484.728 6.201 30 40 JKEB S=C(N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)Nc1cccc2ccccc12 33780264 OFRGMICZPCLQGQ-NSYYWMNISA-N 468.626 5.576 30 40 JKEB C[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 36093468 IMEZFMQJVFMPCR-ZKHVIILWSA-N 452.377 5.456 30 40 JKEB N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCN(Cc2ccccc2)CC1 57315468 ZAYFTWJRNZWNQL-UHFFFAOYSA-N 484.987 5.768 30 40 JKEB Cc1sc(N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)nc1-c1ccccc1 59193890 JQAQNVQFOBLLQG-CVKSISIWSA-N 492.398 6.546 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(C(=O)O)cc1 59566950 DVPRVMXGCUPTQF-ODLFYWEKSA-N 486.380 5.991 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N 100799368 JSRDAVDOPIOHGL-DMDYGQEQSA-N 493.746 6.270 30 40 JKEB COc1ccc(CCNC2=C(C(=O)Nc3cccc(C(F)(F)F)c3)C(=O)CC(C)(C)C2)cc1OC 100938237 DWQZFUUTQPBELV-UHFFFAOYSA-N 490.522 5.137 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)O)[C@H](C)CC)C2=O)cc1OC 101014580 YIQKWHZBHCVCQF-MXRCUCNBSA-N 493.691 6.135 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 102694528 ZGHJJRPNROMASK-SBXHHDGASA-N 477.582 5.094 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102709452 BGUUMKPXOOWAPM-CZNAVJSXSA-N 496.632 6.917 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 102715089 NPTNRYLQEUCTFB-JBCNATCCSA-N 497.345 5.161 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=C3\S/C(=N/c4ccc(Cl)cc4)NC3=O)c2)cc1C 109026355 IKLDTOKHHHBEBP-UCQKPKSFSA-N 492.000 5.866 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 210585540 VJKQHCLHIZGSTQ-MDIFQPDJSA-N 454.548 5.196 30 40 JKEB CCCOc1cccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c1 408531060 NUQWPVDWXBTLBJ-JOSMFYORSA-N 483.420 7.591 30 40 JKEB COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(CCCc3ccccc3)C2=O)cc1OC 408547998 BPQYXXMHAFMLII-NMSBTPMHSA-N 472.610 6.249 30 40 JKEB CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O 408765617 WTGRLBNYFSLYJZ-YBEGLDIGSA-N 482.197 5.502 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3-c3ccccc3)S2)cc1C 408783058 MRWZHMRHVIPAOT-ITYLOYPMSA-N 463.606 6.961 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 408816995 MOGQVMCIRFAHCM-QRVIBDJDSA-N 461.949 6.374 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1O 408859130 WSBJJEVHERUBAL-NTCUJWNISA-N 471.022 6.627 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(C)n1-c1ccc(Cl)cc1 408860031 XKRBQSUIAPVDNL-MNDYBZJGSA-N 492.044 6.961 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC 408875039 HZALBJUFTCNITG-UNOMPAQXSA-N 490.940 5.118 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)N2C)cc1 408906780 KFVNORZYCJFQIL-WNIMSWJZSA-N 493.426 6.570 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C(=O)N1CC 408930600 ZGYVQMHEJNRKOT-ACPJCONHSA-N 485.436 7.038 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cccc(OCc2ccccc2F)c1 408964299 QQQCUEQAMGNMOZ-UDWIEESQSA-N 473.356 6.603 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C(=O)Nc3ccccc3)CCCCCC4)o2)cc1 408970297 FLXFIIMZISQLJQ-UXHLAJHPSA-N 498.604 7.368 30 40 JKEB C=CCSc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c2ccccc12 409038363 ONIJJVDXCPGXCD-LFIBNONCSA-N 474.454 6.620 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2C)cc(OCC)c1OCc1ccc(Br)cc1 409116891 MNOKNNBTACRXCI-UHFFFAOYSA-N 480.446 7.384 30 40 JKEB Brc1ccc(COc2ccc(/C=N\C3CCCCC3)cc2)c(Br)c1 409187691 TWUOGEGZKDNJCX-QRVIBDJDSA-N 451.202 6.542 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(Br)c(Cl)c1 409202449 QUBNIWSINXMOTB-XRABMHPCSA-N 494.886 6.599 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(C)cc1 409209499 FXYHSQGWIXECKI-UXHLAJHPSA-N 457.957 7.779 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)c2C)c1 409371587 XIXDFUXQKLAEJN-OKCVXOCRSA-N 479.492 6.616 30 40 JKEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2c[nH]nc2-c2ccc(Cl)cc2)n1 585294683 TXWPGJUTEUBSCX-XMMPIXPASA-N 484.995 5.566 30 40 JKEB CCOc1ccc(Cl)cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531256692 VDKWRZUUQPVZIZ-LFWZTCNZSA-N 462.775 5.607 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(OC)c2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037875389 QGVMJACPTJEDAK-IXHQSITISA-N 475.379 5.747 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccs1)c1ccc(Cl)cc1 1414781 AVADQACAWOHHEZ-QFIPXVFZSA-N 462.958 5.704 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCC)cc1OC 1434770 XBTUAUILQNNEMP-KEEVHDRGSA-N 484.596 6.472 30 40 JKEB C#CCOc1c(Br)cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc1OCC 2113601 LQDQCUJCZOALFC-GOSISDBHSA-N 450.332 5.487 30 40 JKEB CCCCCCCSc1nc(-c2ccc(OCCCC)cc2)nc2sc3c(c12)CC(C)(C)OC3 2219716 WBIFDZCHSYKZAW-UHFFFAOYSA-N 498.758 8.451 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 2265683 ACEQQEDGKJWIMZ-MUFRIFMGSA-N 454.578 5.019 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c(OC)c1OC 2413886 GGQCIHISWBXCPA-YVNNLAQVSA-N 487.335 6.214 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nnc1-c1ccccc1F 2634236 PTDWXABBEUESTI-UHFFFAOYSA-N 452.342 5.011 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(Cl)cc1 2727295 MPWYBQIMDPLUOD-HXOBKFHXSA-N 472.006 5.343 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc(Br)c1OCC#N 2741207 NRCQXUAONHRHEK-QHCPKHFHSA-N 496.336 5.660 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 3297664 LBVGMJKRYPFRAQ-UHFFFAOYSA-N 477.417 5.643 30 40 JKEB C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N(CCC#N)c1ccccc1 3456465 SRSNDVIYJWXFCX-SFHVURJKSA-N 489.000 5.467 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2OC)cc1 8837550 RKQIJZXKOIYLJM-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC4(C#N)CCCC4)n3C)c3ccccc3n2)cc1 8861135 UTADXKIXAHKDNU-UHFFFAOYSA-N 482.613 5.050 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 9042945 GPJNWNGDNXJAKG-ZCYQVOJMSA-N 495.804 6.910 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1OC 9085854 GOYUANPYNTWXHO-AMGIVPHBSA-N 476.960 6.164 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 9273618 LKAXUTPTCKFFJU-FQEVSTJZSA-N 457.835 6.142 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(F)c3)sc2c1 9274259 WVHALGIAOKSOOR-HXUWFJFHSA-N 480.542 5.679 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 9353175 IATXWZWYJADTMD-XMMPIXPASA-N 484.577 6.095 30 40 JKEB COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1 9483333 WRDRWIGWSHSIMM-MUUNZHRXSA-N 485.584 5.221 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)n(Cc2cccs2)c1C 9496254 NLFSLDPXJQCRQG-UHFFFAOYSA-N 494.671 5.472 30 40 JKEB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C#N)cc1 9671193 GZZOXYFOUPOJAE-AWEZNQCLSA-N 495.395 5.627 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OC(C)C 10119128 HQRMOOOAFCZWSC-FSJBWODESA-N 472.754 5.254 30 40 JKEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 12542538 AEWXYHMPESTTER-JOCHJYFZSA-N 460.525 5.250 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccc(OCc4ccc(Cl)cc4)cc3)C2=C(O)C1 13176715 JKLICLXVBDJUQL-AREMUKBSSA-N 490.043 7.733 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567820 RLSFLTOPWPIKJG-MRXNPFEDSA-N 453.510 5.015 30 40 JKEB C/C(=N\OCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1)c1ccccc1 13633688 HWRRMNZTHHEPJU-BIZUNTBRSA-N 459.509 6.145 30 40 JKEB O=C1/C(=C/c2cccc(Cl)c2)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 13655593 LPVIPYUZEHKTMB-JAIQZWGSSA-N 491.746 5.486 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 14134241 LXIJPEJPJFFIQQ-UHFFFAOYSA-N 495.605 5.422 30 40 JKEB C=C(C)CN(CC)C(=O)COC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1C 14356457 QMDANKJUDDINTJ-UHFFFAOYSA-N 482.549 5.933 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccn3)o2)oc(-c2ccccc2)c1-c1ccccc1 32698353 WRIBURROTMXKBT-UHFFFAOYSA-N 479.521 5.661 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59247971 UYRSPKPMRABWIK-JMIUGGIZSA-N 495.944 5.036 30 40 JKEB Cc1cccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(Br)cc2)c1 100145061 GWLNMGBVWRVEBF-USXRGHEGSA-N 474.354 5.940 30 40 JKEB COc1cc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1Cl 100211531 PRTTXJXTKCGOEU-IBGZPJMESA-N 474.896 5.291 30 40 JKEB Fc1cccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)c1 100507494 HAMKKKGZWRXBNP-MZJWZYIUSA-N 461.290 7.407 30 40 JKEB COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc(Cl)c1OC(C)C 101141009 UKTLVRQWXQSIIV-UHFFFAOYSA-N 491.975 5.340 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccccc3F)sc2c1 102482844 JMFQNQWTLJWBTP-NHFXJNLRSA-N 464.474 5.053 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2Cc2ccco2)o1 102548750 BNGWDDPRWIAJNV-CJJGVWJISA-N 483.520 5.690 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccccc3)sc2c1 102883364 KATXWNYPIZICFX-HOGKFDNTSA-N 456.523 5.321 30 40 JKEB CCCCCCCCCCCC(=O)SCCSC(=O)CCCCCCCCCCC 104156994 VAMWNZKWGJHGKN-UHFFFAOYSA-N 458.818 9.348 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccccc1[N+](=O)[O-] 104366022 DXJLTHUHHKKFIH-NFFVHWSESA-N 476.731 7.654 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1c(O)ccc2ccccc12 104374393 RSEUQTVIPYVZDC-WGPBWIAQSA-N 497.793 8.605 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(Cl)c3)NC2=O)cc1OC 108073341 CKXAMKMOFUUSLM-HIPMGEKLSA-N 451.375 6.071 30 40 JKEB C=C(C)C(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@@H]5O[C@@]54[C@@H]3CC[C@@H]2C1 118930145 NBLRISMPFJBPGB-RDLWTAJCSA-N 452.591 5.385 30 40 JKEB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)[nH]2)c1 216027550 ZYYJSMSEPNTQKU-MRXNPFEDSA-N 465.648 5.595 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Cl)ccc1OCc1ccc(F)cc1 408528889 FNPJMUSURWFFOK-MTJSOVHGSA-N 473.356 6.603 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(F)cc1 408589609 FCADENNOOVWDIJ-LQKURTRISA-N 464.493 5.991 30 40 JKEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408594600 UFRCMCVHAOIGHT-FDAWAROLSA-N 483.612 7.021 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C/c1cc(/N=N/c2ccc(Cl)cc2Cl)ccc1O 408726791 UWJJXVLVSQRVDV-ZQIHGNAVSA-N 469.353 7.006 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(Br)o3)S2)cc(C)c1Br 408762411 OQDFGGGUJOUCSV-GHXNOFRVSA-N 456.159 5.313 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@H]4C)C3=O)c2C)cc1 408864404 ZWBWXRWTFILKQL-WFLRPWEXSA-N 499.680 7.285 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cn(Cc3ccccc3Cl)c3ccccc23)C2=C1CCCC2=O 408892124 GJJLPVSZYIMQCA-UHFFFAOYSA-N 471.000 6.386 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1[N+](=O)[O-] 408905945 GMPDGEAONVTETK-OBUXZSPNSA-N 459.527 5.450 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c4ccccc4cc4ccccc34)C(=O)N2c2ccc(C)cc2)cc1 408910152 FXCPNGYRBNIABC-PWUFRFDASA-N 484.624 8.418 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(C2CCCCC2)C1=O 408913629 QYCCMGFIUDENST-AGPWXHRDSA-N 470.638 7.484 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5cccc(C)c5C)(c5ccccc54)[C@@H]3C2=O)cc1 408977171 UQSXGUDKWVMEAA-TXAGPFMXSA-N 496.610 6.565 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1cccc(C)c1 409023955 FUWBQCYTRCRERD-JFLMPSFJSA-N 457.555 6.101 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(C(C)C)c(OC)cc2C)C1=O 409052999 VQNCTPVGFALCQX-HMAPJEAMSA-N 479.598 5.297 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccnc3)c2C(=O)Nc2ccc(Cl)cc2)C1 409077628 GEMSXRYEMFMNNZ-HVAQTUQNSA-N 452.023 6.950 30 40 JKEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409087076 ALGDZFIRLIPQFU-FHLIKIBJSA-N 463.647 6.239 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1ccc(Br)cc1 409137548 YBDUZDXABMWRHC-UHFFFAOYSA-N 496.445 7.166 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 409147251 VOJAYWVLBWZFGX-FCDMULRGSA-N 499.792 5.213 30 40 JKEB Cc1ccc(NC(=O)COc2c(Cl)cc(/C=N/c3ccccc3C)cc2Cl)cc1Cl 409201711 NQFFLEFNEXSLGT-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCc1ccc(C)cc1 409209333 FWQDFWFDLHECEW-VULFUBBASA-N 485.365 6.555 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409213455 VNEJOPCXEUDTQQ-CVKSISIWSA-N 457.979 6.182 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OCC 409280158 JTHZSAHONSIQSA-UHFFFAOYSA-N 487.943 6.143 30 40 JKEB C=CCn1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531347439 FUXBXGCHZSYJAM-HEOQCTJZSA-N 463.379 5.695 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 1531384685 LMSIINUJQMRYEF-OCSSWDANSA-N 494.482 5.572 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1 702696 FTCDQEDDLVTOOH-ZJSXRUAMSA-N 459.498 5.138 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(Cl)c2)cc1OC 863416 QQDHVQDHDXBCAJ-SIBVEZHUSA-N 496.003 5.670 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1cccc(F)c1 979881 BQRMZFSCDPKMAX-CRPVJSALSA-N 471.557 6.630 30 40 JKEB COc1ccc(/N=C2\S/C(=C/c3ccc(C)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1008192 HCNUEYYIVVGYRR-YNTCVYINSA-N 457.555 5.925 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O 1438097 FGSYIARSMXGJTE-MRDQGFSESA-N 460.961 6.424 30 40 JKEB COc1ccc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl 2067618 QIJTXZNZTJQAAX-GDLZYMKVSA-N 483.995 8.071 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)c3c(OC)cccc3OC)ccc2C1=O 2152422 ZHLFJKBSABABIV-YTJYUMJPSA-N 458.466 5.104 30 40 JKEB biogenic CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccs1 2758794 JABIRCFKNWNSOP-FYSMJZIKSA-N 488.074 6.059 30 40 JKEB Cc1cc(-c2ccc(/N=C3\C(=O)Nc4ccccc43)c(C)c2)ccc1/N=C1\C(=O)Nc2ccccc21 2831958 IUMHIOJAPLLJTD-UHFFFAOYSA-N 470.532 6.116 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)c1O 3068806 NCOUHXBNRBPOQW-RWPZCVJISA-N 493.401 7.410 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OC(=O)c3ccccc3)c(Br)c2)c(C)c1 3082671 VTFJEDUFTGRCOU-DHRITJCHSA-N 487.191 6.798 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1 3347756 IIHLBIRJLCVLGQ-UHFFFAOYSA-N 464.635 5.634 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 4019577 PPSTTYVKXIGLTN-WXTAPIANSA-N 485.536 5.027 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)cc2)cc(OC)c1OC 4035949 BYQHCZPNRMAELD-XGCWNURASA-N 472.541 5.398 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2Cl)cc1 4048067 XERYSQRSGASDII-YHAMSUFESA-N 465.380 6.982 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1 4065386 OOCKXOQDGUZOAA-FJXGVQHMSA-N 493.654 6.170 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccnc3cc(Cl)ccc23)cc1OC 6297576 BPLDQLJFIHEOCS-OKCVXOCRSA-N 483.959 6.204 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2ccc(Cl)cc2)c1C#N 8445826 VVAYERZZSOVSML-UHFFFAOYSA-N 456.998 7.550 30 40 JKEB Oc1c(/C=N/Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)ccc2ccccc12 8453993 BBNZUVWQMUGLKD-JFLMPSFJSA-N 469.342 6.364 30 40 JKEB O/N=C1C(=C\c2ccc(Br)cc2)/CCC[C@@H]/1[C@H](NO)c1ccc(Br)cc1 8653097 PKRYAXQEHSGSEJ-JWUDJUKOSA-N 480.200 5.945 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820796 JSEDNWIJFZUJHV-BKUYFWCQSA-N 488.918 6.829 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccc(Cl)c2)nc1Sc1ccc(Br)cc1 8857343 SPAGDQOQKJRDFR-UHFFFAOYSA-N 469.713 7.206 30 40 JKEB N#C[C@H](c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ncc(C(F)(F)F)cc1Cl 8887940 AODWZMLHWDGUNL-QGZVFWFLSA-N 487.286 5.830 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2)cc1 9065057 FONPGJKORQOGCA-QFIPXVFZSA-N 472.522 5.096 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3nc4ccccc4n32)cc1OC 9243201 WAKUULLBTHOPRG-CPJLOUKISA-N 457.555 5.531 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 9323280 WWHUUDINVXJMAS-WYMPLXKRSA-N 498.633 6.014 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 9425159 MPPFVELKNDCEKQ-AREMUKBSSA-N 485.536 5.025 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccc(F)cc2)cc1 9846409 BHONTNUCHXCQBJ-DCBAJMHUSA-N 497.979 5.648 30 40 JKEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1 12579854 AQEFBMVFUWQQGA-UHFFFAOYSA-N 498.048 6.539 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c([nH]n(-c3ccccc3)c1=O)N2 14608278 LJYVLXKJJULRCW-DVECYGJZSA-N 478.508 5.032 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccs3)c2c1 15920428 FNLMMIDADHQIKY-HSZRJFAPSA-N 458.539 5.059 30 40 JKEB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1 16678821 ULSXJCDQMZAGQV-SFHVURJKSA-N 484.025 5.034 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(C)cc2)cc1Cl 16733393 YLBMJHZZJBWRPY-QHCPKHFHSA-N 471.981 5.441 30 40 JKEB Cc1ccc(/C=C\C(=O)c2sc(-c3nc(C)c(C(=O)/C=C/c4ccc(C)cc4)s3)nc2C)cc1 17210674 GVTZGBOVXHXOOH-VCFJNTAESA-N 484.646 7.292 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2c[nH]c3ccccc23)cc1OC 22748723 KDUCIIHGOKVISG-RBSBEOHCSA-N 490.563 5.951 30 40 JKEB N#Cc1ccccc1Oc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cn1 32915377 WHKBTUXTJZBUTG-UHFFFAOYSA-N 463.906 5.180 30 40 JKEB CCCCCCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 97950413 INHWERMSBAFWAV-UHFFFAOYSA-N 463.662 7.009 30 40 JKEB CCCCCCCN(Cc1c(OC)ccc2ccccc12)Cc1c(OC)ccc2ccccc12 98045555 OPGCCCLTHOGUPQ-UHFFFAOYSA-N 455.642 7.983 30 40 JKEB O=S(=O)(Nc1ccc(F)cc1C(F)(F)F)c1ccc(Br)c(C(F)(F)F)c1 98072922 FAAMOEGPCUWTTB-UHFFFAOYSA-N 466.172 5.427 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1 100216156 JHXXVQCAUSPWEJ-JFLMPSFJSA-N 463.942 6.701 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(Br)cc1 100505616 UBOFGDNIWNQAKX-QUOYTPRUSA-N 472.433 5.999 30 40 JKEB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc(C#N)c(Cl)c5)(C4)C2)C3)cc1C 101920319 MYXZZSOACZIIER-YVXWMLCYSA-N 477.004 5.848 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1 102540705 NRRGRBAODDRRQM-JBCNATCCSA-N 478.476 5.209 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 102612299 XTVBWNQVJIQWSS-ZHHPLPSFSA-N 491.927 5.152 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@H](c3cccc(OC(=O)Cc4ccccc4)c3)C2=C(O)C1 104151287 BDDRLEDZKLUSQW-HHHXNRCGSA-N 489.571 6.613 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)[C@@H](C=O)[C@@]34C)[C@@H]12 253500952 SLWJVQQNDGLXTK-SNJGGKBGSA-N 470.694 6.124 30 40 JKEB endogenous,in-man C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)[C@@H](C)C(=O)O 257496382 NRYFNXVGUMXREY-RSQQXGMMSA-N 486.737 6.761 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)c1 408593459 PQACJDVMRNIXHW-OPEKNORGSA-N 465.720 6.685 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(F)cc3)c2-c2ccccc2)cc1 408741528 JJSQYFSWTMJISA-STKMKYKTSA-N 460.552 8.100 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408908507 ACNKAXKKQKNXOI-BQDPPGCGSA-N 490.600 6.736 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C(=O)N2CC(C)C)cc1 408914317 UMAHKWUNNFHYNF-BDIFOCAZSA-N 479.649 7.258 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OCC)cc4)NC3=O)c2C)cc1 408949267 AKDNFCHAORKWAX-NLRVBDNBSA-N 473.642 6.727 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 409064363 DEPUKZJNTYVWPT-UDWIEESQSA-N 451.935 5.156 30 40 JKEB Clc1ccc(COc2cccc(/C=N/Nc3nc(-c4ccccc4)cs3)c2)cc1Cl 409066710 NTTCCWCQQCITLG-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OC 409088665 GIKVVFPYOTXICY-PLRJNAJWSA-N 450.538 5.823 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 409104572 JUZILJJKQHGIHJ-HIWRWHBISA-N 482.481 6.672 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N/c2cccc(C)c2C)cc1Cl 409212255 PBMPJFMXFYMAGB-UVHMKAGCSA-N 485.809 6.796 30 40 JKEB CCN1C(=O)/C(=C\c2cccn2-c2ccc(Br)cc2)S/C1=N/c1ccc(OC)cc1 409234259 JQLJPWDHBUKKAF-DIRPYQRSSA-N 482.403 5.872 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2)cc1C 409261630 CCVJTTWZTYVRQD-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB COC(=O)[C@@H](C)n1c(C)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409275026 HHFXILGBDRAQRM-LJQANCHMSA-N 470.573 5.324 30 40 JKEB COc1cc(C)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1C(C)C 409279331 IHWPTPXFCXLXGU-UHFFFAOYSA-N 451.526 6.132 30 40 JKEB Cc1ccc(COc2cccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2)cc1 409283547 JJGYVSROBRZEMJ-UHFFFAOYSA-N 462.347 5.237 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Br 409295335 DSSLMCOUHFTZIH-UHFFFAOYSA-N 463.173 5.101 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(C)cc2)c1 409307294 UKJKCPNUIBIUGM-UHFFFAOYSA-N 476.374 5.491 30 40 JKEB CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(OCC)c1 409318072 WRVYUSIEBISBLL-OAHLLOKOSA-N 472.383 5.352 30 40 JKEB CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 937281 GMLTTZGLOHTZJD-GOSISDBHSA-N 468.579 5.017 30 40 JKEB N#Cc1ccc(NC(=O)c2cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n2)cc1 998312 DYGLCFYIIFCSLC-UHFFFAOYSA-N 476.245 5.846 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(Cl)c1O 1434721 QEZNAQIFPZSAKI-QUGAMOGWSA-N 460.961 6.342 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 2057966 KFJZSLWOLHLILZ-NFQMXDRXSA-N 476.016 6.578 30 40 JKEB Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)c(Br)c3)cc2)cc1Br 2842680 XQJPWVGWIMBGCY-BKHCZYBLSA-N 470.208 7.330 30 40 JKEB CCc1ccccc1/N=C/c1cc(Cc2ccc(O)c(/C=N/c3ccccc3CC)c2)ccc1O 3088309 QOSKUVOOJCLAKU-YMQWWVFYSA-N 462.593 7.315 30 40 JKEB Cc1cc2nc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)oc2cc1C 3169504 VJGYKWKMEBTKBJ-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 3294220 IXQOYHPPZAVNCL-UHFFFAOYSA-N 453.932 5.345 30 40 JKEB CN(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCCCCC3)c2C#N)cc1 6147970 IUUWWYBOWXYFSL-UHFFFAOYSA-N 470.642 5.848 30 40 JKEB O=C1C2=C(NC(SCc3ccccc3Cl)=N[C@H]2c2ccc3c(c2)OCO3)c2ccccc21 8781855 KEASSKNUTHIUTJ-QFIPXVFZSA-N 460.942 5.610 30 40 JKEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 8951400 JWLIHRJEOIMWEP-ORWNMUSCSA-N 465.000 5.044 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c2ccccc21 8990758 IMOSLWAQGCYMON-ZMOGYAJESA-N 463.486 5.184 30 40 JKEB O=C(O)c1ccc(COc2ccc(/C=N/c3ccccc3I)cc2)cc1 9262183 YMQPMDFWBSXZFM-YDZHTSKRSA-N 457.267 5.319 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)(C)C)cc2)cc1 9272321 LSKPQTZHCHDYGX-PBBNMVCDSA-N 452.598 6.972 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2cc(C)on2)c1 9451464 YIPAONYZORLKFO-XMMPIXPASA-N 464.477 5.557 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1 9462670 NZLLTZQPTWPVIE-VWLOTQADSA-N 475.541 5.090 30 40 JKEB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)[C@H](C#N)c2nc3ccccc3s2)c1C 12642402 YYODFUYYCFPLII-FQEVSTJZSA-N 489.622 5.821 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 12957631 FGRWTNWJMIPCPC-PMLXKXTOSA-N 472.741 6.606 30 40 JKEB COc1cccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c1OC 13573845 WNNOHAGDDBIXTF-UHFFFAOYSA-N 497.532 6.176 30 40 JKEB Cc1cc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3)n2)ccc1OCCC(C)C 16805862 NGLVDWUOWDZLJO-UHFFFAOYSA-N 470.560 7.665 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 17167014 VESBRLWXQGRPDG-JAIQZWGSSA-N 495.944 5.036 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(Cl)c2C)NCCc2c[nH]c3ccccc23)n1 18077358 UBRSTBPEFBBAFI-UHFFFAOYSA-N 492.052 5.534 30 40 JKEB CN1/C(=C\C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C(C)(C)c2ccccc21 18192867 UVTGJXCCFZYKHZ-JLPGSUDCSA-N 466.990 5.635 30 40 JKEB O=C1/C(=N\c2ccc(-c3ccccc3)cc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 18193358 ASJHWSKAWRCDPO-YJKCNMNRSA-N 485.631 6.733 30 40 JKEB CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1 18197032 GLDUXCLMUPZVCG-MHZLTWQESA-N 468.645 6.536 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 25181432 SFTBHSOFNKNSKV-DEOSSOPVSA-N 484.040 5.606 30 40 JKEB CC(/N=N/c1nc2ccccc2n1Cc1ccccc1)=N\Nc1nc2ccccc2n1Cc1ccccc1 31817337 QGXCWMLNPUEUKG-NTXAUNKXSA-N 498.594 7.012 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccc(Cl)cc1 59193835 GCIKWWDNXAYBPX-LQKURTRISA-N 478.017 7.196 30 40 JKEB COc1cccc(Nc2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)s2)c1 59347546 XLYQYCJXFLCXFC-DEDYPNTBSA-N 452.605 5.263 30 40 JKEB Cc1ccc(C(=O)c2c(C3=CNC(=S)N[C@@H]3c3ccccc3)oc3cc(C#N)c(C#N)cc23)cc1 66089261 HTVZIYFBGRLDKG-RUZDIDTESA-N 474.545 5.275 30 40 JKEB COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3cccc(OC)c3O)cc2s1 100296870 VGBDPWCZAMUBMN-WYMPLXKRSA-N 481.555 5.970 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S/C1=N/c1ccc(C(=O)O)cc1 100327675 XNSQWYHTYVQECB-AMQQTSRNSA-N 489.509 5.106 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1 100355455 XQLHPVHMXQIBRU-WEMUOSSPSA-N 476.731 7.654 30 40 JKEB COc1cc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1OCc1ccccc1F 100384134 UKMHOQVXZMCRMR-KBVAKVRCSA-N 482.580 7.749 30 40 JKEB O=C1c2ccccc2/C(=N\N=C\C=C\c2ccccc2)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1 100718696 GIPVKEYSNVZEHD-AKXOGIKWSA-N 468.556 6.389 30 40 JKEB O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccccc1 101104145 XDTQAIPDOQAPQZ-NHFXJNLRSA-N 452.279 5.215 30 40 JKEB O=[N+]([O-])c1ccccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 408732408 QYFYDWMAUHJUCI-AJBULDERSA-N 477.951 8.124 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1Oc1ccc([N+](=O)[O-])cc1C#N 408735372 PBCOSLOONNIPRC-MZJWZYIUSA-N 458.499 5.830 30 40 JKEB C=CCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O 408737411 PJFBADYPCQVAGN-LOSJGSFVSA-N 494.595 5.531 30 40 JKEB Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1ccc(I)cc1 408770766 AAMXSMYDPCXRRC-SRZZPIQSSA-N 461.259 5.063 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C1=N\c1cc(C)ccc1C 408907376 MQIFTJMSESMQCC-KBYIAWMASA-N 460.574 6.645 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1OC 408909827 FEHBDHGKDHDJPX-GEZLPURSSA-N 472.610 6.597 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)S/C1=N\c1ccc(C)cc1 408911581 KFKVSQZRLOHDEP-BJSLTOBYSA-N 475.570 6.874 30 40 JKEB C=CCn1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)c2ccccc21 408911617 KLMFHARPCWVWBM-GEZLPURSSA-N 455.627 7.072 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OC 408912928 ORAUDQNACKLVGI-FUQOYWQNSA-N 458.583 6.207 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O 408917248 PTUWGRKRHGPNGN-YBFXNURJSA-N 496.799 6.294 30 40 JKEB Brc1ccc(/N=C/c2cc(Br)c(I)o2)cc1 408953519 QEXNYDNFPMIWST-GIDUJCDVSA-N 454.887 5.160 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)S2)cc1 408993444 CYUPWLSZZCUHCW-QQXSKIMKSA-N 467.594 6.288 30 40 JKEB CC(C)Oc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409084440 WQBZRGPRLSRQIR-FPBZBRPHSA-N 478.658 6.960 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)cc1C 409199226 ADVJGVKDRWQHHY-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(OCCOc4ccccc4)cc3)c2C#N)C1 409202198 PYSFXPQUYUYGHC-JXBYXGIRSA-N 458.627 6.979 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)S/C1=N/c1ccc(OC)cc1 409232751 PJMXGEPQQZYKEE-VFHZPEHISA-N 459.615 6.343 30 40 JKEB CCOC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409280400 BGWCSZQBODFHNR-HXUWFJFHSA-N 497.595 5.810 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(N2CCCC2)c(F)c1 409285285 SZCXFSDSKFGIDW-UHFFFAOYSA-N 486.934 6.085 30 40 JKEB CCOc1ccc(-c2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)cc1 409288715 BOKWZPBKVOXQFQ-UHFFFAOYSA-N 475.504 6.351 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2c(C)cc(C)cc2C)c1C 409290808 BBNOVDJXFJQUHY-UHFFFAOYSA-N 491.433 5.936 30 40 JKEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 409292918 GCFNQAFDXXIJBZ-UHFFFAOYSA-N 484.394 5.300 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409296793 JDKWMOWJOLWWRW-OAHLLOKOSA-N 486.410 5.525 30 40 JKEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@H](C)CC 409296796 JDTYPIARVYOSDM-MRXNPFEDSA-N 498.421 5.654 30 40 JKEB C#CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409296891 JPQUAKQJVYATRL-UHFFFAOYSA-N 498.882 5.266 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1 409298563 ZVDZUQINRURTPD-UHFFFAOYSA-N 481.552 5.634 30 40 JKEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1Cl 409307762 WEXDAGCGTHLGTG-UHFFFAOYSA-N 469.770 5.411 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409319490 HAUIVHLZZSNVLQ-HOTGVXAUSA-N 486.410 5.741 30 40 JKEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 409332687 LOGPQRKCEDOYBL-UHFFFAOYSA-N 498.421 5.520 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)cc1OCC 409350400 RIYAZPLYNVAMEV-CPNJWEJPSA-N 488.428 5.574 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409356230 FVEXJFZMBHRJKO-XMMPIXPASA-N 491.661 5.247 30 40 JKEB N#Cc1ccccc1COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409402444 IBCUZAGHBDQRKO-UHFFFAOYSA-N 456.505 5.396 30 40 JKEB COC(=O)c1ccc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)c(C)c1 409404336 KMZOQBFJVJDVBJ-UHFFFAOYSA-N 463.493 5.301 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC(C)C 1531245066 MYYCTVAPQTVFQO-AFUMVMLFSA-N 472.383 5.180 30 40 JKEB Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc(F)c1 1531384025 BPRIWIQLCNRGEY-HNSNBQBZSA-N 486.550 6.396 30 40 JKEB COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC 781252 HWAJYZSKDVLBHP-HJPURHCSSA-N 467.587 5.079 30 40 JKEB Cc1ccc2nc(NCc3ccccc3Cl)c(/C=N/Cc3ccccc3Cl)c(=O)n2c1 940940 MAVPDMOOPXOKER-MZJWZYIUSA-N 451.357 5.541 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 1265009 UYNLBSAUSBZMFX-AGHKFTSRSA-N 460.515 5.068 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 1414739 PJSBFSQZRGQXFT-DEOSSOPVSA-N 458.464 5.267 30 40 JKEB Cc1ccccc1[C@@H]1C(/C=N/CCc2c[nH]c3ccccc23)=C(c2cccs2)Oc2ccccc21 2054385 HBCGQNRULNLIGK-PLFABGOGSA-N 474.629 7.787 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)cc4)nc4ccccc34)c2C#N)C1 2084310 QCSMAWURDAACJA-OAQYLSRUSA-N 493.676 7.937 30 40 JKEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc23)c1 2351902 IHMBOIRVDREMEK-KBVAKVRCSA-N 476.584 5.907 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OCC)cc1 2416310 XMEUISNFKGNFGW-UHFFFAOYSA-N 497.599 5.739 30 40 JKEB C=CCSc1nnc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 2585286 AHZCFQGUTXFXAJ-WGOQTCKBSA-N 469.599 5.415 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2cccc3c(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)cccc23)ccc1Cl 2826093 IWLGDHVZEMJPHK-OCHFTUDZSA-N 493.306 7.464 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1 3664922 KOXXMBNSIPVPHE-YSURURNPSA-N 492.133 6.287 30 40 JKEB Cc1ccc(C(=O)[C@H]2[C@H](c3cccc4ccccc34)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)c(C)c1 8427480 HAGQLACILYBALF-MJSOWUPRSA-N 479.583 6.741 30 40 JKEB CCOC(=O)C1=C(C)N=C(SCc2ccc(C#N)cc2)N[C@H]1c1c(OC)ccc2ccccc12 8451629 PGWOEBFMFKSYCL-RUZDIDTESA-N 471.582 5.491 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 8860015 VUBJZWGPMKXCRA-HSZRJFAPSA-N 462.933 5.302 30 40 JKEB C=C(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 8952537 SLJTWDNVZKIDAU-UXEXATSUSA-N 454.695 7.298 30 40 JKEB biogenic CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4Cl)c3C)C2=O)c2ccccc21 8992039 WMXMBEVDUUCRBX-ZVHZXABRSA-N 457.913 6.458 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 9271460 YSTAJFLCRMMFCS-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB CC(=O)N(c1nc(CSc2nc(C)cc(C)c2C#N)cs1)c1c(C)cc(C)cc1Cl 10266930 PYSCDTMBYPZIMK-UHFFFAOYSA-N 457.024 6.274 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)c(C)c1 12447030 CUHGSRZFHGCPEB-RGVLZGJSSA-N 452.919 5.807 30 40 JKEB Cc1nn(-c2ccccc2)c(CSCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C#N 13028259 CYFFYZCRGODBSV-UHFFFAOYSA-N 454.555 5.717 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(c3ccccc3)C1=O)S2 13475597 CYASJYLTUKYBQF-SLJQUXCSSA-N 459.596 6.182 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3OC)c2c1 15920363 DKHLOOQUEBODIL-DEOSSOPVSA-N 488.565 5.068 30 40 JKEB COc1ccc(CN/N=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)cc1OC 20196640 MAERHGKXLGFBFD-MUFRIFMGSA-N 492.417 5.901 30 40 JKEB COc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1 21722073 HLPQAKCNDRJPMR-AREMUKBSSA-N 459.571 5.376 30 40 JKEB Cc1cccc(C)c1/N=C(\O)CN1CCN(Cc2csc(-c3cccc(Br)c3)n2)CC1 22932171 BPWPOTBQVXOADM-UHFFFAOYSA-N 499.478 5.595 30 40 JKEB Cc1nc2cc(/N=C(\O)c3cccc(S(=O)(=O)Nc4ccc(SC(F)F)cc4)c3)ccc2o1 24842935 IQNHGDFPQMQJHA-UHFFFAOYSA-N 489.525 5.888 30 40 JKEB C=CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc(-c4ccc(OC)cc4)no2)CCCC3)cc1 32624573 NPCRALCPGDBINE-UHFFFAOYSA-N 487.581 6.170 30 40 JKEB Brc1ccc(-c2csc(N/N=C/c3cccc(OCc4ccccc4)c3)n2)cc1 33377268 STCFLDKYOVXKJW-AFUMVMLFSA-N 464.388 6.598 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2cc(Cl)ccc2OCc2cccc3ccccc23)cc1 33714506 HBOVPSYMPYJZPY-MWLSYYOVSA-N 458.945 6.370 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1cccc(C(=O)O)c1 35656643 LLRLKORMGOULRD-BYVRFLJOSA-N 487.364 6.576 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2c(Br)cc(O)cc2Br)c1O 38162393 IEEIKGOMAVNBDL-YAXRCOADSA-N 494.921 5.044 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3C[C@@H]12 61997596 PQXKKJUUOLVXHQ-PWKSBJOCSA-N 463.449 5.430 30 40 JKEB biogenic O=C(/C=C/c1ccc(OCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)c1ccccc1 68592016 AQPZRWUYAYIVFJ-JFMUQQRKSA-N 474.556 6.937 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 98049036 FRJMWBXMRZHHAG-UHFFFAOYSA-N 490.604 6.081 30 40 JKEB CCOC(=O)C(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)CC(C)C 100366521 ONLKWUTUGJKRPH-JZHULKENSA-N 468.678 6.485 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)N=C2S1 100656376 TZOQZQFNIUQGAQ-ZUGBYVCQSA-N 465.535 5.834 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 226693938 XPNKTTYHSSITRS-DUQZCEDYSA-N 499.394 5.502 30 40 JKEB COC(=O)c1cc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)ccc1Cl 408740437 KPXYPQKCKDQSRV-QNKGDIEWSA-N 490.990 8.002 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1CC=C 408759744 KSBGINJZVDNMNN-QNGOZBTKSA-N 483.431 6.196 30 40 JKEB Cc1cc(/C=N/c2ccc(C3CCCCC3)cc2)c(C)n1-c1ccc(I)cc1 408776433 OCSJMCACFKYFAM-WPWMEQJKSA-N 482.409 7.497 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc2ccccc12 408894470 QOYHVYLXXHMYJO-MTDXEUNCSA-N 488.565 5.079 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OCc2ccccc2F)C2=C1CC(C)(C)CC2=O 408896105 JMXSHTUAQZAOFC-UHFFFAOYSA-N 487.615 6.720 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1 408913817 UGLBQOGLDRZZDC-NEGOMCRNSA-N 486.593 5.994 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccc(F)cc1 408929103 HAROADDOGNUXLS-JTNUTMTLSA-N 479.371 5.098 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 408930897 DNBZTYPRJWBRAF-STBIYBPSSA-N 485.411 6.558 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(C)n1-c1cccc(Cl)c1 408986852 PPHXOGTUBKFNCI-FJEPWZHXSA-N 492.044 6.961 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3c(C)[nH]c4ccccc34)sc3c2CCCCCC3)c1 409010604 CQINCSPWAPJIFH-OCSSWDANSA-N 469.654 7.817 30 40 JKEB C#CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC 409074225 SOJBDYDBENIYSV-UHFFFAOYSA-N 473.613 5.409 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc(Br)cc1 409082321 SAHPSNWIMWQPDV-AMUFHYMTSA-N 494.502 7.691 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3c(CC)cccc23)C1=O 409138063 ZLPXIAINWSKACU-MTJSOVHGSA-N 454.954 6.267 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409203285 WYSUYHBSTOZZCB-UVHMKAGCSA-N 464.827 7.209 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCc1ccc(F)cc1 409216971 QDZQYCQEKPTMQL-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB CCOc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409290182 KKPFXYRNEWJLCO-UHFFFAOYSA-N 462.775 5.391 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O 409306165 PDCIDYUVNDAWKW-INIZCTEOSA-N 497.979 5.230 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4c(C)cc(C)cc4C)c(OC)c3)C2=O)s1 409336398 OCAQZIQMHBPHIP-QJAHBBQISA-N 493.654 6.031 30 40 JKEB C=CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531188350 MMVDVWCBNVCOBO-MXAYSNPKSA-N 474.786 5.557 30 40 JKEB COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br 1531201986 JYLAIYWPNXGFFG-KSEXSDGBSA-N 493.199 5.110 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 702736 GUXDWSTZCNJUBK-OAQYLSRUSA-N 472.324 5.764 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCCC3 729884 GHCGXJKZMATSSF-UHFFFAOYSA-N 479.549 5.272 30 40 JKEB Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)oc2c1 1921009 FXTQYMFGJKBRTC-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc1 2081613 NIAAUHKRJBSLPB-DSTPSKMHSA-N 455.627 6.958 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 2759524 SYZCBYAQMYEFAV-RUZDIDTESA-N 476.529 5.013 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2C)cc1 2903955 DUUCAVSCLLRBLM-SXVBQMOPSA-N 466.946 6.011 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4C)nc3c2)c1O 3190954 ZGJCBABPIQNTRU-DHRITJCHSA-N 451.320 6.421 30 40 JKEB Cc1c(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(F)F)cc2)c(=O)n(-c2ccccc2)n1C 3239328 VOOLPZUPSNRVHR-KBVAKVRCSA-N 499.521 5.689 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1 8386584 GXTPPQQBJFLZIV-WPWMEQJKSA-N 480.016 5.520 30 40 JKEB CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1Cl 8438497 GNILFPJPRPJHCL-UJJGPDFLSA-N 451.331 5.324 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)c2C#N)C1 8896416 VOVULGORPXFVRW-FQEVSTJZSA-N 487.694 6.416 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1Cl 9041681 BUCBDPYDZOWXLG-IBGZPJMESA-N 489.380 5.858 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)ccc1OCC(C)C 9046847 YUDAFLXLJMNGSZ-VWLOTQADSA-N 456.542 5.203 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 9068444 BGIWQXGEKSSSSS-QHCPKHFHSA-N 488.540 5.925 30 40 JKEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Cl)c2)C3=O)cc(OC)c1OC 9210186 RJQKMXPLDDKIMG-JMIUGGIZSA-N 466.873 5.201 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccccc1C#N 9259029 MKEAMIWARMRKEL-DHRITJCHSA-N 481.306 5.263 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)C1CCCCC1)c1ccccc1N2 9264268 RLLYGTCQBYBSNQ-PZGXJGMVSA-N 466.581 6.761 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9291608 QJNCPMDPLVGTLB-RUZDIDTESA-N 490.556 5.734 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 9583798 BNPNVPHBXWRDSV-UHFFFAOYSA-N 486.428 6.360 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 12349704 KIQGFIAUJJJJEL-CLOONOSVSA-N 481.577 5.899 30 40 JKEB CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)cc1 12421331 QGLJZUZSYANBCM-UHFFFAOYSA-N 488.569 5.176 30 40 JKEB Cc1nn(-c2ccc(F)cc2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 12564531 CUJMLZAITJHQNC-NDEPHWFRSA-N 479.555 6.463 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)c1 13556504 DKKWCKKGNWKWIY-NRFANRHFSA-N 493.313 5.167 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C#N)C1 14276452 KISVXHKSURILDZ-CYBMUJFWSA-N 476.465 5.660 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)ccc1OC 14400170 ASMAXWUXTNBSSJ-UHFFFAOYSA-N 450.560 5.094 30 40 JKEB Cc1ccc(/N=N/C(=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c2ccccc2)cc1 16121755 GFUHIAZCXRQDBH-WTRQJZIWSA-N 468.564 7.677 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Cl)c2Cl)cc1OC 18198047 UPCKKDMSZJJUHV-MCMMXHMISA-N 471.344 5.018 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20233389 MFJSCUGOIGMRIH-SANMLTNESA-N 494.632 5.103 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(Br)cc1 20814525 NXVUZKFJWBNUNH-UHFFFAOYSA-N 464.348 5.014 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 27520701 RUJCKCOEEBVASZ-GRSHGNNSSA-N 487.368 6.201 30 40 JKEB C=C(CO)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 35086286 JFCYFLMAPFEZKC-RISGNIHZSA-N 456.711 7.401 30 40 JKEB biogenic Cn1c(=O)c(C(=O)/C=C/c2cccc3ncccc23)c(-c2ccccc2)c2cc(Cl)ccc21 65532266 MFSNTNMDZFVJBY-NTCAYCPXSA-N 450.925 6.303 30 40 JKEB CCCCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(OC)c(OC)cc32)cc1 98009016 HGRLQMXTXXRJNV-NRFANRHFSA-N 454.567 5.508 30 40 JKEB COC(=O)c1cc(/N=C2/C(=O)N3c4c2cccc4[C@@](C)(c2ccccc2)CC3(C)C)cc(C(=O)OC)c1 100117662 KYGICUBGKNUYQF-ZNDZNQEKSA-N 496.563 5.216 30 40 JKEB Oc1ccc(Br)cc1/C=N\c1c(NC2CCCCC2)oc2ccc(Br)cc12 104301497 DAWWAPUPNAZLOX-MSXFZWOLSA-N 492.211 7.159 30 40 JKEB c1c(OC[C@H]2CO2)c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)c1OC[C@H]1CO1 114071283 WOGKNDVLXTXKRA-RXNHRODQSA-N 490.684 6.177 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927810 LJPUGRPGGYXVTB-WPPNZSSTSA-N 456.711 7.832 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)nc1S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 215681128 BWMILYUROHLQDQ-JOCHJYFZSA-N 494.403 6.229 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(Br)cc3)S2)cc1 408532750 OSENFTJYQCSEHP-HMAPJEAMSA-N 479.399 6.228 30 40 JKEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc(Cl)cc2Cl)ccc1O 408721464 QZRJEBVQAKMMFC-KIBLKLHPSA-N 491.172 6.535 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408783063 MTEGRKNUFPBRLN-LAUBZIAYSA-N 470.638 6.465 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3Cl)NC2=O)cc1OC 408815440 RHNLHUXZBQZDQN-BOPFTXTBSA-N 477.767 5.015 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)c2ccccc21 408820455 XVPAYUVLAAVIAL-CFRMEGHHSA-N 479.521 5.361 30 40 JKEB COC(=O)c1ccc(/N=C/c2c(Br)c(C)n(-c3ccc(Br)cc3)c2C)cc1 408852553 TZPNLUYXKDAKSH-WYMPLXKRSA-N 490.195 6.156 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N\c1ccc(C)cc1 408912895 OOTMKTMNKBAAHZ-BJSLTOBYSA-N 491.569 6.574 30 40 JKEB Cc1cc(/N=C\c2ccccc2OCc2ccc(C(=O)O)cc2)ccc1I 408961945 VWRLBXANAZULCL-CFRMEGHHSA-N 471.294 5.627 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)c2C)c(C)c1 408965232 JLPADCAZCXICDN-OEAKJJBVSA-N 475.570 5.089 30 40 JKEB CN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)S/C1=N\c1ccc(Br)c(Cl)c1 409016583 DSFSRIJKGTZSRJ-NSMLSGJHSA-N 480.815 5.920 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3cc(C(=O)O)ccc3C)N(C)C2=O)cc1Cl 409020988 WPAOEFCPYXACSF-AFKZWVQSSA-N 465.962 5.680 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409077034 CRXQGDMLEZTVNV-NDENLUEZSA-N 477.900 5.360 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Cl)c1OCC 409078440 HYKSWOTXPYAKPF-AQBZCYANSA-N 479.001 6.946 30 40 JKEB CSc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409081920 QXLXKLGNTYDVPH-MUMMCSRCSA-N 466.672 6.895 30 40 JKEB CCOc1cc(/C=N/c2cc(C)nn2-c2ccccc2)ccc1OS(=O)(=O)c1ccccc1 409106860 PQGBPDZYRORWBP-NLRVBDNBSA-N 461.543 5.098 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)c(C)c1 409119021 VNEVJXZEHJEBDZ-RSXURMKNSA-N 460.599 6.876 30 40 JKEB COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 409134832 POVVNZVXLNONCN-UHFFFAOYSA-N 482.323 5.122 30 40 JKEB COc1cccc(/C=N/c2ccc(Nc3ccccc3)cc2)c1OCc1ccc(C(=O)O)cc1 409187603 SIMFUEHGMAGDHA-RDRPBHBLSA-N 452.510 6.467 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409200205 GZDWNUKCBWCNHB-XODNFHPESA-N 462.804 7.992 30 40 JKEB 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JKEB N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccc(-c3ccccc3)o1)CCCC2 9183446 NAXAFDPAMOIBSE-UHFFFAOYSA-N 485.008 7.387 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1 9215674 OAUZLVPBLLINTE-RHKYMZEHSA-N 472.636 5.048 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9271828 GFTIWEGLMKUOJQ-RUZDIDTESA-N 454.526 5.553 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 9272777 OSLPPHYKQNQFNP-QFIPXVFZSA-N 478.342 5.631 30 40 JKEB S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 9296301 DDFSQHDPDGLWKW-RPPGKUMJSA-N 489.815 7.029 30 40 JKEB CCOc1cc(/C=C2/C(=O)Nc3ccccc32)c(Br)cc1OCc1ccccc1C#N 9296330 UUXQBOOOQXNRGO-RGVLZGJSSA-N 475.342 5.791 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9425226 XSYVLPXWCJGZDK-HHHXNRCGSA-N 497.591 5.576 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9462685 WMVQWPAEMHDRRN-XMMPIXPASA-N 460.530 5.678 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2cccc(Br)c2)cs1)c1cccc(C)c1C 12938884 VLWCWMLNSXLUEJ-ZHACJKMWSA-N 455.377 6.103 30 40 JKEB CCOc1cc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c1OCc1cccc(F)c1 16688593 PKWKRFWYAWFRCT-OOEWDAAOSA-N 488.815 6.598 30 40 JKEB CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CC(C)(C)CC1=O 100137744 OKXIMDYASLYKHQ-UHFFFAOYSA-N 450.501 5.519 30 40 JKEB Cc1ccc(SC2=C/C(=N/S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 100222832 LXCZWTIKNSPZSZ-COOPMVRXSA-N 475.635 6.343 30 40 JKEB CCOc1ccc(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2/N=C(\C)c2ccccn2)cc1 101156975 BWSOTUSSELZFES-DWMFQMKOSA-N 459.531 5.423 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 103858711 FNHCSPHDHIVLEO-HOGKFDNTSA-N 461.901 5.143 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC 106705701 DCBVNFULXMFHGZ-MOSHPQCFSA-N 486.387 5.405 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 208241738 UCIDNXSZWBZQTP-AXVRFBCCSA-N 498.092 6.703 30 40 JKEB 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O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408932348 VZYYYVWTFXHIIJ-LQKURTRISA-N 471.435 5.993 30 40 JKEB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409057147 UMPPPMFFWUEGTP-BKUYFWCQSA-N 470.978 6.026 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1Cl 409083563 VJWYGWWNRXNQGJ-IKKNYDNDSA-N 493.843 6.919 30 40 JKEB Cc1cccc2c(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c(-c3ccccc3)[nH]c12 409086530 ZZOIUESIOVPUOP-DGAZYVLHSA-N 451.639 7.978 30 40 JKEB Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O 409108054 RQEMLCGKXNQSJK-NKDOTSDESA-N 467.679 5.769 30 40 JKEB O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2/C=N/c2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 409199737 DBIMWTXFFYKXBV-JVWAILMASA-N 489.871 7.492 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/c2cccc(Cl)c2C)c1 409200060 GDWBERYVGDCOHA-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1 409203908 ZTZMPGCADIINBZ-CFRMEGHHSA-N 489.553 5.691 30 40 JKEB 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Cc1ccc(C(=O)C2=C(N)N(c3ccc(Cl)cc3)C3=C(C(=O)CCC3)[C@H]2c2ccc(C)cc2)cc1 2151353 ZHELSVHOONBAQD-AREMUKBSSA-N 483.011 6.621 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1OC 2414545 INUVOWPEQOQXDS-HSZRJFAPSA-N 496.567 5.284 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 2772010 NCKROOSKKDDKQJ-HRFSGMKKSA-N 475.585 5.327 30 40 JKEB CCc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3s2)cc1 3094805 ZVBVVMSBWNLAJC-DHRITJCHSA-N 492.582 5.954 30 40 JKEB O=C1N/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)S[C@@H]1Cc1ccc(Cl)cc1 6147861 NZCBTSSIBBQHIC-QVHMZZSFSA-N 488.794 5.527 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 8441572 QMCOEIRILVZNDN-RUZDIDTESA-N 489.524 5.008 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 8453623 ZRRWMJKOYIBMFD-FCLXHUHZSA-N 469.610 5.196 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1OC 8816808 QGYZYLKERGBNFH-OAQYLSRUSA-N 490.537 5.306 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 9358642 SAZDFAORPIRCBE-QHCPKHFHSA-N 462.933 5.198 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)C4CCCCC4)c3C)C2=O)c2cc(OC)ccc21 9423742 GJMKQJZNNDWZNS-AFUMVMLFSA-N 459.542 6.080 30 40 JKEB O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1O 9425570 YGFOLXLOQQRYCA-MUFRIFMGSA-N 483.911 7.103 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2F)c1 14122224 OYYWOKMGGDQUKR-UHFFFAOYSA-N 489.366 5.222 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccc(Oc3ccccc3)c2)cc1 22758232 ZVBTYDWWGNFMPB-BNHRFMORSA-N 497.598 7.553 30 40 JKEB C=CCn1c(SCc2cc(-c3ccccc3OC)no2)nc2sc3c(c2c1=O)CCCC3 26250999 MXILCXIVPBZYFC-UHFFFAOYSA-N 465.600 5.479 30 40 JKEB C=CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 27987714 CRLMZZBSIYBYOR-NDEPHWFRSA-N 499.567 5.701 30 40 JKEB CCCCCC(/C=N\N1CCN(/N=C\C(=C\c2ccccc2)CCCCC)CC1)=C/c1ccccc1 31670184 XAYOXNNBVNBIKC-UOHPBDLMSA-N 484.732 7.903 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1C#N 33762059 DOEFTDJCGZMGMH-WGARJPEWSA-N 450.882 5.544 30 40 JKEB N#Cc1c(/N=C/c2cc(Cl)ccc2OCc2c(F)cccc2Cl)sc2c1CCCC2 59596767 DQPSMAIDKNMERN-KVSWJAHQSA-N 459.373 7.274 30 40 JKEB CCN(CC)c1nc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)nc(Nc2cc(C)ccc2C)n1 96594172 PGPRPHQSMLTMBU-ZMOGYAJESA-N 468.949 5.086 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\C(=O)c4ccccc4O[C@H]3c3ccccc3)cc2[N+](=O)[O-])cc1 96766970 XROAZZDOYVLMMS-SVTLXGSVSA-N 479.557 7.454 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C)c3C)C2=O)cc1 100856158 FNWIBMHGANMMJX-MOHJPFBDSA-N 453.673 7.449 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2ccccc2)no1 101062507 OUDWLWITJKJVSY-YDJIHCHBSA-N 481.346 5.361 30 40 JKEB O=[N+]([O-])c1cc2c(cc1/C=N/c1cc(-c3nc4ccccc4o3)ccc1Br)OCO2 101087093 FQNNRGGGLSRFOI-AUEPDCJTSA-N 466.247 5.645 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@]12C#N 102682236 FVGRHJMGMRLGAA-MZYLBHOOSA-N 453.681 5.346 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 102733318 RFMDYXGOMOTFDO-NXLSWJSLSA-N 484.577 5.802 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3cccs3)sc2c1 102734333 FLCXFRRIPJSEBL-LFVOPCPISA-N 450.541 5.448 30 40 JKEB COc1cccc(NC(=O)CSc2nnc(-c3ccc(/N=C/c4ccc(Cl)cc4)cc3)o2)c1 104299841 MCICZHKKNSEILV-VULFUBBASA-N 478.961 5.880 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 408702691 OOARLBNPIMBTCT-FQEVSTJZSA-N 492.797 5.496 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)S2)cc1 408767629 ZFJPPYCDGGCDLK-HMAPJEAMSA-N 495.398 5.928 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C(=O)N1CC 408855340 CFPIJULDOLIUQB-OUGGDVFGSA-N 485.436 7.038 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC 408856056 HCUQFPYAFZSMGD-QFKXCMQOSA-N 466.603 5.895 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)S2)cc1 408880655 HRVSUWOXJXPFIG-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB C=CCOc1c(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cccc1OC 408914074 SJJVYNLUDLCOKT-LYAUUULDSA-N 476.642 6.759 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OCC)c1OCCC 409065465 LZCMGTUIAQVQIX-UHFFFAOYSA-N 463.618 6.036 30 40 JKEB COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c2c(OC)cccc12 409078838 JOSVACXEWMRXGQ-LUAXBZEPSA-N 481.017 6.770 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4cccc(Cl)c4)cc3)c2C#N)C1 409089303 IIMRTGRWKWZAGZ-MKCCAMSKSA-N 463.046 7.754 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409277413 AUSRYXCBWCXDQY-UHFFFAOYSA-N 481.861 5.630 30 40 JKEB Cc1c(Cl)cccc1-c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1 409289278 FOVWOOZOVBGHRY-UHFFFAOYSA-N 498.808 6.561 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409315514 VUUFDOOFKLHHMN-UHFFFAOYSA-N 481.438 5.935 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Br)c1 409324671 UTNNYJINHVEKLV-UHFFFAOYSA-N 499.590 5.115 30 40 JKEB COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccccc3OC)C5=O)c(O)nc2c1 1081801714 QFFSNUSFKYHSSS-OGBFJMLUSA-N 495.487 5.015 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(Cl)c2C)o1 1531275174 BKZBEEMJFLSZBC-MZJWZYIUSA-N 498.808 6.606 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccccc1C 1531347553 NOGJTPLGOZYBDS-WBILBPDKSA-N 463.379 5.654 30 40 JKEB N#Cc1c(OCC(=O)c2ccc(Br)cc2)nc2c(c1-c1cccnc1)CCc1ccccc1-2 642474 XSTJNQJGQQVYHV-UHFFFAOYSA-N 496.364 5.805 30 40 JKEB Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)c1 3033641 TWDGHMMJDAXTIB-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)CCC)c1 3409548 IFFWHQTZDJGQHN-OAHLLOKOSA-N 455.407 5.293 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccc(I)c1 4044585 VSYDLCACSZZEAA-QFIPXVFZSA-N 479.361 6.645 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)Nc1c(C)c(CC)nc2ccccc12 8397691 ZNNYYYRTEDNFMM-UHFFFAOYSA-N 452.727 9.306 30 40 JKEB biogenic CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 8414884 JDQQJSSROYNHOG-QFIPXVFZSA-N 456.920 5.861 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8896133 QZWQUKXAAVRZSE-QFIPXVFZSA-N 482.920 5.217 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(OCc2ccccc2)c1)c1ccc(F)cc1 9969580 FYQKYAJWHFJNHU-SANMLTNESA-N 483.495 5.776 30 40 JKEB Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nc(O)c(C#N)c(-c3ccc(C(C)(C)C)cc3)n2)c1 15859790 PTZCYEBQMGZNIE-QGZVFWFLSA-N 460.603 5.755 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCC1)[C@H]2c1ccc(F)cc1 16577602 HLKKQJHZZXWSEU-MHZLTWQESA-N 461.581 5.501 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(CC)cc2)cc1Cl 16733447 HYWHVAVVSKRBBC-XMMPIXPASA-N 485.024 5.221 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC 16735770 NDNIUBBOEPQBFP-MHZLTWQESA-N 485.580 5.961 30 40 JKEB CCCCCCCCCC(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)O)cc1 17527435 DEHHKECHTXSQBZ-QHCPKHFHSA-N 479.577 5.208 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cn(Cc2ccccc2)c2ccccc12 24543557 ODXPAOOYJKUBRO-YTTGMZPUSA-N 482.627 8.043 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OC/C=C/c4ccccc4)c3C)C2=O)c2cc(OC)ccc21 28182613 NWGXKXFINXVSOJ-UAXDVWNESA-N 465.549 6.687 30 40 JKEB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(/N=C/c4ccc(F)cc4)cc3s2)c1 59483428 JFNGXZVYOFDBLS-LGJNPRDNSA-N 481.574 5.934 30 40 JKEB Cc1csc(N(C(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)c2ccc(C#N)cc2)n1 62613558 NEWUMSUFIZJPEJ-UHFFFAOYSA-N 473.579 5.276 30 40 JKEB CCCCCCCCN1C(=O)N(c2cccc(C)c2)[C@H](N(O)C(=O)Nc2cccc(C)c2)C1(C)C 97949696 XPYXKNXAGIVXBF-RUZDIDTESA-N 480.653 6.934 30 40 JKEB CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C2CCCCC2)CC1 97950334 BOFMPYQLBICYLI-UHFFFAOYSA-N 485.720 7.025 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cn(Cc4ccc(C)cc4)c4ccccc34)C(=O)N=C2S1 97958758 ORCBYWRWAJYBJG-DAVZBEIMSA-N 497.668 6.978 30 40 JKEB CCCCCCCCCc1ccc(/N=[N+](\[O-])c2ccc(CCCCCCCCC)cc2)cc1 100224823 FORSNCFNMVURJW-MVJHLKBCSA-N 450.711 10.199 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(SCc4cc(Cl)ccc4Cl)sc3c2)c1O 100370744 HLVWBFWZPMNIQI-OPEKNORGSA-N 475.422 7.360 30 40 JKEB CCCCCCCCN(CCOC)CCOCCOCCN(CCCCCCCC)CCOC 100923872 BCSAOGVOXYSCMH-UHFFFAOYSA-N 488.798 5.637 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1 102542195 ZAPGWJUOKNPZSD-HFEWCJDKSA-N 476.504 5.818 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 102858475 MTXKAZYYSNNJCW-JBCNATCCSA-N 478.476 5.209 30 40 JKEB C/N=c1/scc(-c2ccc(F)cc2)n1/N=C/c1c(C)nn(Cc2ccc(F)cc2)c1Cl 102960230 XYTLSATVQFUVOF-WEOAJVKQSA-N 457.937 5.114 30 40 JKEB CCCCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl 109163768 FHVGWDOOMSNWPG-UHFFFAOYSA-N 491.455 7.861 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cn(Cc2ccccc2F)c2ccccc12 408529370 HNOHJBYEMVLMSC-QRVIBDJDSA-N 461.949 6.374 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 408615686 CDMZUNMTUFKZKP-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408617235 FMDHXDLTNXFRNK-UHFFFAOYSA-N 478.614 5.517 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(C)c3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408758277 IDXRCGLQDJXZAE-OEAKJJBVSA-N 474.538 5.172 30 40 JKEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408774358 ZPTOLCQHJHNDTG-UHFFFAOYSA-N 461.605 7.025 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccc(Cl)cc1 408869969 URBWLDRFWAZLAP-QRVIBDJDSA-N 499.419 6.781 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br 408880785 IUUFWHXSKKEMJR-WJDWOHSUSA-N 494.208 5.668 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccc(C)cc1 408911133 IZMJYSLTAYMJIE-FWNAHKATSA-N 485.436 7.964 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N2C)cc1 408912571 NYAPEQDQKQETAV-JWFYUTLFSA-N 483.420 7.115 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408915984 SRIAROBXOGSFDT-MZFJOGFUSA-N 491.616 7.080 30 40 JKEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c(Br)cc1OCc1cccc(C)c1 408932711 DQSFTJQHXAWEBF-QDTIIGTASA-N 493.323 6.810 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1Cl 408940507 OBENRVNLGPWAQV-KZCOLGKUSA-N 457.017 8.014 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 409074268 LHWZXMLJAKYCBY-VXLYETTFSA-N 498.815 6.847 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccccc1C(=O)O 409202936 VGCNUIBCISVLJP-NDENLUEZSA-N 451.935 5.337 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N/c1ccc(F)cc1 409233825 HWKCYKAQOOBHOJ-NCBQLKOQSA-N 475.545 5.467 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(Cl)c1 409312108 KAJLHCQLIOQTSN-LLVKDONJSA-N 483.193 5.870 30 40 JKEB C=CCOc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409321372 GABBACMLKLMIJU-CQSZACIVSA-N 485.338 5.028 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cc2cc(Br)ccc2o1 409348726 SKDWAQQUJLAZAM-UHFFFAOYSA-N 483.391 5.679 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OC(C)(C)C)cc1 409406684 YEGLFACNWBOJMW-UHFFFAOYSA-N 490.607 6.531 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 876828 VVJDKDFGSLCBIR-QFIPXVFZSA-N 457.357 5.609 30 40 JKEB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccc(/C=N/c2ccccc2)o1 1098412 VARUCWLKPYEXBJ-WPWMEQJKSA-N 464.974 6.075 30 40 JKEB O=[N+]([O-])c1cc2c(cc1/C=N/c1c(-c3ccc(Cl)cc3Cl)nc3ccccn13)OCO2 1228066 XQKTXRMBHMHJLG-YSURURNPSA-N 455.257 5.696 30 40 JKEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 1440987 XMCPCMQLEFSJHV-LQUAGZSJSA-N 483.590 5.446 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccccc2OC(F)(F)[C@H](F)C(F)(F)F)c1 3162228 CEAPJSLQWFARNY-AJIPWYGGSA-N 487.150 5.686 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(F)c2)cc(OC)c1OC 4036129 FCZJVVSBRTZKAT-CRYYWNKWSA-N 474.532 5.831 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1cccs1 8781752 PSLLRRJLPKDOKS-UHFFFAOYSA-N 459.574 7.056 30 40 JKEB O=C1/C(=N\Nc2c(Cl)cccc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 8935241 STMUZFAJUREUBO-QQTULTPQSA-N 454.273 5.121 30 40 JKEB CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 8951417 VLBYFCRUNOPIOJ-ZMPUUUETSA-N 478.043 5.102 30 40 JKEB O=C1c2ccccc2NC2(CCCCCCCCCCC2)N1N=C1CCCCCCCCCCC1 9086511 NFGIYCGKDHGXLI-UHFFFAOYSA-N 479.753 9.216 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccccc1 9311189 RUDOPMKXIKTSPM-XYGWBWBKSA-N 458.583 6.173 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(-c2ccccc2)cc1 12346967 KHHYKWKANKFXGF-VWLOTQADSA-N 461.565 6.033 30 40 JKEB COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)ccc1OCc1ccccc1Cl 12625679 LOCGHXFRVCIFCV-SCTWWUOOSA-N 482.967 6.634 30 40 JKEB O=[N+]([O-])c1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 12957650 KYNLDMIOJBNKHP-UDLCPXAISA-N 475.759 7.280 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(C#N)cc4)s3)c3ccccc3n2)cc1 13134522 JNDJWOWVRQIMTK-UHFFFAOYSA-N 493.617 6.478 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc3ccccc3c2)c1 13286054 IGHYNFSOGOJISZ-BZUZNSEFSA-N 479.630 7.327 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(F)cc3)cc2)c1 13570917 KLIPWIOPXFCUPV-HHHXNRCGSA-N 497.522 6.085 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC=C)C2=O)cc1C 13809970 WVWHPWCMHVRWPW-KQWNVCNZSA-N 473.623 5.800 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C#N)C1 14273280 REJJZZFFMJILOJ-ZDUSSCGKSA-N 473.425 7.590 30 40 JKEB C[C@@H](Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 14898020 REAZRIXKTXUYNK-BRADTZPFSA-N 467.595 5.436 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 15011715 PCQOJRMYBGNARD-HZHRSRAPSA-N 475.526 5.464 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Br)cc2)CC[C@H](C(C)(C)C)C3)o1 15946444 BXXPROYGYNKGCN-JZNDDVEWSA-N 499.474 7.566 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2nc(-c3ccccc3)sc2C)[C@H]1c1ccc(C)o1 20219694 MZKSNKVFRAQMCN-HSZRJFAPSA-N 493.629 5.330 30 40 JKEB CCCCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1CSC(C)(C)C2 20840571 VPVCVCUFHLEDMT-UHFFFAOYSA-N 479.719 5.383 30 40 JKEB CCNC(=S)N/N=C/c1cc(C)n(-c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c1C 34688004 QLXCEWOLATVRNH-JFLMPSFJSA-N 479.675 5.105 30 40 JKEB CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(OCc3ccccc3)cc2)=C(O)C1 92112097 RUVAOHPJCRMZOD-UHFFFAOYSA-N 474.597 6.752 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 96451900 LKTSMSRCMUFBRC-XAJMEMKASA-N 470.481 5.176 30 40 JKEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2cccs2)ccc1N1CCCCC1 100084642 HTIAUJNGMFLXQY-PCLIKHOPSA-N 461.697 5.792 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)NCc1ccc(Br)cc1 100283896 XIRKECHUVZMHEO-UHFFFAOYSA-N 452.521 8.327 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(OC)c1OC 100954052 HTGXPLGPTLMQFV-YSMPRRRNSA-N 450.560 5.656 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12 102964290 LNXYVRKONSXUKZ-BKCLZSIZSA-N 498.701 6.407 30 40 JKEB biogenic Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1 104299824 UJHBITNKCOEEKS-VULFUBBASA-N 462.962 6.180 30 40 JKEB CCOC(=O)/C(=C\N1C(=O)/C(=C\C(C)=C/c2ccccc2)SC1=S)C(=O)c1ccccc1 104304131 MOQCUFDHYCMUQJ-QWDKEJRZSA-N 463.580 5.164 30 40 JKEB COc1cccc(N2C(=O)C[C@@H](Sc3nc(C4CC4)cc(-c4ccc(Cl)cc4)c3C#N)C2=O)c1 215684048 YXSBFQHXXRMGCB-HSZRJFAPSA-N 489.984 5.584 30 40 JKEB C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNCC[C@H](Cc3ccccc3)c3ccco3)C(=O)O[C@@H]1C2 217490988 GOLCHXGJBJEBAJ-XXXGWWMUSA-N 463.618 5.113 30 40 JKEB C/C(=C\C(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 257564118 VHBAGJSLBGJYBT-WALHBSBNSA-N 468.678 6.787 30 40 JKEB biogenic CCCCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CC)C2=C1C(=O)CCC2 408532181 NUIOYZGMXHPIMV-UHFFFAOYSA-N 472.423 6.061 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC 408540636 USRVDQMGVPEFOJ-XMHGGMMESA-N 453.004 5.584 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 408560601 LQKJQZVMVWQVER-UHFFFAOYSA-N 483.424 6.246 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)S2)c1C 408754545 KSZVZFXXFCXTIP-MFKUBSTISA-N 480.593 5.788 30 40 JKEB Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(C)c1OCc1ccc(Cl)c(Cl)c1 408857099 MZGNTOHHMPWZJJ-KKMKTNMSSA-N 453.325 5.819 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 408866695 HZWGCLUHMOSWGC-MXAYSNPKSA-N 483.980 6.451 30 40 JKEB O=C1/C(=C\c2ccccc2OCc2ccccc2)S/C(=N\c2ccccc2)N1Cc1ccccc1 408910608 XIEPCTKKFOGLML-FHANCIAUSA-N 476.601 7.070 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)cc1 408912434 GEWPDNJFCLZZJJ-PPOKSSTKSA-N 479.712 8.159 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1OC 408920764 LGFXRDMZOOCXCQ-UHFFFAOYSA-N 492.015 6.013 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 408953117 OKHRSUCQALSFPK-YVRPRTCJSA-N 464.594 6.352 30 40 JKEB COc1ccc(COc2ccc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)cc2)cc1 408976786 GMQORUADHGGSMJ-ZCTHSVRISA-N 482.649 8.196 30 40 JKEB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc(Br)c1OCC#N 408987274 VREWJYIWGZEBGF-UHFFFAOYSA-N 474.380 5.396 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(F)cc1 409212712 PUAIZNZAGAPBOE-UVHMKAGCSA-N 476.773 7.278 30 40 JKEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC#N 409288027 BXTOWHAAJINULR-UHFFFAOYSA-N 492.457 5.266 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OC 409288627 IINVBISJABKJQG-UHFFFAOYSA-N 494.334 6.016 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2c(C)cccc2C)c1C 409293184 XEIPYPSUWSSBFL-UHFFFAOYSA-N 477.406 5.628 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(SC)cc2)cc1C(C)C 409308023 VYGSFJXADBXSHM-UHFFFAOYSA-N 457.599 6.108 30 40 JKEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 409344005 INUMSZJYXBFMSB-UHFFFAOYSA-N 482.515 5.110 30 40 JKEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1OC 604404356 CSPWOVPESLMIGX-SSVUZXLWSA-N 495.487 5.015 30 40 JKEB biogenic Cc1c(/N=C/c2c(NC(=O)c3ccccc3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C 1455658 IBIYCINOSBHFDR-OGLMXYFKSA-N 470.598 5.428 30 40 JKEB CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)[C@H]2c2cccc(Br)c2)S1 1648872 XMSAFJLUMOZSFM-OAQYLSRUSA-N 451.389 6.087 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1763598 MNDABEYQPCKQFF-UHFFFAOYSA-N 497.491 7.453 30 40 JKEB N#Cc1c(Nc2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)sc2c1CCCC2 2315217 FFRUXMRMPHUKNP-UHFFFAOYSA-N 484.604 5.651 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3OCc3ccc(F)cc3)c2C#N)C1 3291010 FNRBAKFYNPXMEM-MRXNPFEDSA-N 478.545 5.258 30 40 JKEB O/N=C1C(=C/c2ccc(Cl)c(Cl)c2)\CCC[C@@H]\1[C@H](NO)c1ccc(Cl)c(Cl)c1 5891954 WJLNMDAGYMKYBT-RLGPUYRNSA-N 460.188 7.034 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)cc1 6474103 KBYSHZFTXKCRQC-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc3nc(N/N=C/c4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 8432327 FIOAYULSOWEPRO-DSWROXKMSA-N 474.605 6.183 30 40 JKEB COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 9280231 VKFKSDGKXZSABP-ODCIPOBUSA-N 457.180 6.334 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccoc1C 9497756 VRLOMZUVKSESSP-TZMCWYRMSA-N 465.406 5.697 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1 9804796 IAEHHTVHBGGCQC-KWMCUTETSA-N 482.967 6.734 30 40 JKEB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 12140065 UFEIMJJINPTKGA-UHFFFAOYSA-N 473.664 5.342 30 40 JKEB N#CCCN(C(=O)CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccccc1 12377619 USMBKIIOMRSXRR-CAPFRKAQSA-N 470.019 5.268 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2C)c1C 13128985 JKGGPBKHBONQJQ-VAWYXSNFSA-N 465.981 5.245 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1C 14117868 VXLUPTMHPCGKLL-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB Cc1ccc(CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2C#N)cc1 16732265 BXRFMAJRNUARLB-UHFFFAOYSA-N 463.322 7.002 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2cccc(Oc3ccccc3)c2)cc1 22758226 ZVBTYDWWGNFMPB-GPNASLBKSA-N 497.598 7.553 30 40 JKEB CCc1ccccc1/N=C(\O)CN1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1 22930546 BUEXCKVAEQJZED-UHFFFAOYSA-N 455.027 5.432 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 25716498 YTLMLEWYPAMDSY-WXTAPIANSA-N 470.594 5.757 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 34248643 VATQYYFSJMNJAL-QATLPOCJSA-N 482.749 7.775 30 40 JKEB biogenic CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1 96190227 GZNCEHWCPOLPBF-NDENLUEZSA-N 487.806 6.817 30 40 JKEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 96581867 HABZTXCDHWQJLH-RGVLZGJSSA-N 496.888 5.840 30 40 JKEB CCCCCCCC1CCC(C(=O)N[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)[C@H](C)CC)CC1 97995691 SLPHCQKKKWGCOG-MAHJICASSA-N 486.697 6.500 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=O)C1=CSC(=C2SC=CS2)S1 102056459 OUOMURRYIVKINS-UHFFFAOYSA-N 499.877 9.763 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 102175283 LWIWNGCPBFYCDO-SBXHHDGASA-N 485.024 5.057 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(C)o3)sc2c1 102726284 PWTRRAPXLSPQQS-MRJHHRETSA-N 462.502 5.526 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102862281 OXVPNGMYJTVOGP-SBXHHDGASA-N 482.605 6.529 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1Cl 102882235 CRAWBKBWDGABRZ-NHFXJNLRSA-N 455.297 5.023 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1 102883210 HESNBPRHRIOUMP-NHFXJNLRSA-N 466.440 5.340 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccc(F)cc2)N(C2CC2)C1=O)Nc1cc(C(F)(F)F)ccc1Cl 102961830 KFPBBZNLFSOXFZ-PVSHYRDXSA-N 485.890 5.621 30 40 JKEB CCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530820 HQRQWSNSVCBXBB-OUKQBFOZSA-N 450.376 8.567 30 40 JKEB CCOC(=O)[C@@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@@](C)(O)C[C@@H]1c1ccccc1 106783267 RHNXRVZLOFJVJW-FDDGZDJUSA-N 454.570 5.388 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccccc1F 195569710 JQCWAFGGRIJTIJ-UHFFFAOYSA-N 471.772 5.961 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5-c5ccccc5)C(=O)[C@]4(C)CC[C@H]32)C1 253536402 PGGFCLMQRKOKDA-WPCWSIKWSA-N 484.640 6.329 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 408725033 NQYGKZNOUUIOCN-DEDYPNTBSA-N 479.901 5.359 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)C(=O)N(c2ccccc2)C1=S 408729693 ICKRRWDPVVCKGZ-HAVVHWLPSA-N 484.577 5.004 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3cccc(Cl)c3C)c2C)ccc1I 408778300 CYRCWDVGPPNUQJ-WYMPLXKRSA-N 462.762 6.720 30 40 JKEB O=C1NC(=Nc2ccc(C(=O)O)cc2)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408820552 WXZVTAKKWXGBCS-QRVIBDJDSA-N 487.968 5.933 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C)cc1 408913362 QGBHJANZUXUDKW-GEZLPURSSA-N 456.611 6.896 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C(=O)N2C(C)C)cc1 408914763 WCZDHZLWOQEDAG-KWUUABPOSA-N 465.622 7.010 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)S/C1=N\c1ccccc1 408914778 XPVPELDMBDKGBL-DUSMRRGCSA-N 490.600 6.817 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc(Br)c1)c1ccc(C)cc1 408973344 LXRLBVRDKGFOQH-AYDYRGASSA-N 462.391 5.525 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)cc(Br)c3O)c2C#N)C1 409078403 CIPFUZWGXIHWOF-ZCUUTASWSA-N 496.268 6.752 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)o1 409079627 LKDWTEORFOOAQZ-JZNDDVEWSA-N 455.023 7.457 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N/c1ccc(Cl)cc1 409081182 GOROXNLAEMWLIK-YNJVHSRFSA-N 497.447 7.586 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccccc1 409203802 YWOOVYGIARHGTB-AFUMVMLFSA-N 464.370 6.219 30 40 JKEB COc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409212876 RJVZIBMZSKOUQW-WSDLNYQXSA-N 472.251 5.817 30 40 JKEB CC(C)/N=C1\S/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)C(=O)N1C(C)C 409213085 SELPSLCZWGWARG-HSRYIGQESA-N 489.597 6.416 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccccc1Cl 409218610 WEMXRAFSNOUYIE-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)o1 409231844 MVBRLBSPAVJGOO-UDWIEESQSA-N 452.919 5.587 30 40 JKEB O=C(O)Cn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409308240 XTWDYPQSTDJBAV-UHFFFAOYSA-N 490.441 5.004 30 40 JKEB CCOc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409313174 NGATYZSHCLJUHR-UHFFFAOYSA-N 499.365 5.396 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2)o1 409315104 HUEWTPVYVWERGF-AWEZNQCLSA-N 494.345 5.513 30 40 JKEB COc1cc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(C)=O)ccc1OCc1ccccc1 409331132 FCEAHLVPXTYKKN-AREMUKBSSA-N 458.583 5.573 30 40 JKEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1 409343200 HSQQDIQFOLQDAY-UHFFFAOYSA-N 482.515 5.110 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCC1 409357668 BWMFXHKACSZVSO-UHFFFAOYSA-N 451.061 5.092 30 40 JKEB CC[C@H](C)n1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531186226 COZPPMITDVLURS-FKSSYULRSA-N 479.422 6.264 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCc2cccc(C)c2)cc1 1531268617 MSYRDYAEAIBSHO-LQKURTRISA-N 490.401 5.881 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 1531325587 WJCCNHOKACVXHB-MFKUBSTISA-N 494.349 5.083 30 40 JKEB C=CCn1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531347443 FUXBXGCHZSYJAM-JOBSNELWSA-N 463.379 5.695 30 40 JKEB Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1B1OC(C)(C)C(C)(C)O1 1772715110 AXWJCSNCJUEQKV-UHFFFAOYSA-N 464.418 5.639 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1)c1ccc(Cl)cc1Cl 993851 LNELQBKVGFEEIN-YSURURNPSA-N 458.257 5.633 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(F)c2)cc1 1411036 HUCBYHRHFBNAMN-AREMUKBSSA-N 484.527 5.527 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc(OC)c1OC 1439843 PVLWYXVGLHBIRL-JWIGPWBQSA-N 490.987 6.345 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3ncnc4sc5c(c34)CCCC5)c2C#N)C1 1895125 PVORGNOTXOSQBY-LBPRGKRZSA-N 454.646 5.359 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 2185715 LDJJEZPXSWMYLV-SIBVEZHUSA-N 496.434 6.841 30 40 JKEB Cc1cc2nc(-c3ccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)cc3)oc2cc1C 3112994 NWLQBCOVJOJBKX-WYMPLXKRSA-N 450.292 6.533 30 40 JKEB CC(C)c1ccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1 3211916 DCZICXDBDZSWAT-UHFFFAOYSA-N 454.393 5.413 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)c3ccc(C#N)cc3)n2-c2ccccc2C(C)C)cc1 3256286 OFLITTXAFUKGKV-UHFFFAOYSA-N 468.582 5.913 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccccc2F)c1 3465426 PHVCIZQVLRDWNT-UHFFFAOYSA-N 459.926 5.217 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Br)Nc1ccc3ncccc3c12 3633709 DXPLTHZZATUHFQ-KWMCUTETSA-N 481.393 7.064 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc4ccccc34)N(C3CCCCC3)C2=O)Sc2ccccc21 4065383 MNAMIHQYXIHWAT-GZCDXWOBSA-N 471.651 7.147 30 40 JKEB CCc1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)C(=O)N2c2ccc(CC)cc2)cc1 8396748 USQLZRAGRQIZCB-ORKIOABUSA-N 498.564 5.851 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8427045 LFYFQLZYWZLECY-LPYMAVHISA-N 467.394 5.048 30 40 JKEB CCCCCCCCS(=O)(=O)CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 8448446 YBOBLKCBTHAHFE-UHFFFAOYSA-N 492.710 7.155 30 40 JKEB CC1(C)CN=C(NN=C(/C=C\c2ccc(C(F)(F)F)cc2)/C=C\c2ccc(C(F)(F)F)cc2)NC1 8655614 IQVNEKKDSLOHHK-PVRNWPCDSA-N 494.483 6.382 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 8780556 CKBGUPVTOQBLEU-FNZWTVRRSA-N 461.558 5.019 30 40 JKEB COc1ccc2oc(=O)c(-c3csc(N/N=C(\C)c4ccc(Cl)c(Cl)c4)n3)cc2c1 8833896 LGASBSDYZHDNQW-OPEKNORGSA-N 460.342 6.068 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(CC)CC)cc3)C2)[C@H]1c1ccccc1 8837318 JRFBRYRZBPZUKH-GPNASLBKSA-N 493.651 6.843 30 40 JKEB CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(OCc3ccccc3F)cc2)=C(O)C1 8958937 SGCKYCQIPQBWGE-UHFFFAOYSA-N 492.587 6.891 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1C1CCCCC1 9284796 KEWKAFWEKZNUIX-ZDUSSCGKSA-N 483.516 5.558 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9375099 REVFUVPDYVJNTK-NGOKVRLYSA-N 495.619 6.129 30 40 JKEB COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccc(C)cc3)C2=O)cc1OC 9545931 IZJXXOWZBLYUDN-VDZPOYGUSA-N 489.597 5.173 30 40 JKEB O=C1C2=C(Nc3ccccc3S[C@@H]2c2ccc(I)cc2)c2ccccc21 10059695 YWXAKEPGQIILDC-JOCHJYFZSA-N 467.331 6.158 30 40 JKEB CCc1cc(N(C)CC(=O)Nc2c(Cl)cccc2Cl)n2c(nc3ccccc32)c1C#N 12547422 GJALMWOKUSTJKF-UHFFFAOYSA-N 452.345 5.303 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccccc3OCC(=O)O)C(=O)N2c2ccc(CC)cc2)cc1 15018360 INTSFZOJBLXHRE-HZPABMAHSA-N 486.593 6.083 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CCC)s2)cc1 16741598 MCXXFCCMNBCUPW-OAQYLSRUSA-N 477.517 5.051 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N\c1ccc(C(=O)O)cc1 17819444 WWYMHCFJQDYDTH-DXNZBDRBSA-N 476.510 5.055 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(OC)c1OC 18038103 HTGXPLGPTLMQFV-CVKSISIWSA-N 450.560 5.656 30 40 JKEB Cc1ccc(/C(=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2ccc([N+](=O)[O-])cc2)cc1 33413056 UFIFOCGOTUACDJ-LVWGJNHUSA-N 459.487 5.799 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 33751373 MSWYQSQYGBPMFC-UHFFFAOYSA-N 494.617 5.074 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@H]12 59410287 JPGONSRADJKPOD-FYEJASGKSA-N 462.556 5.142 30 40 JKEB biogenic CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 59536788 QPILTTKCWXEUNL-NUGSKGIGSA-N 491.238 5.161 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\C(=O)c4ccccc4O[C@@H]3c3ccccc3)cc2[N+](=O)[O-])cc1 59882610 XROAZZDOYVLMMS-DPJFAKJTSA-N 479.557 7.454 30 40 JKEB N#Cc1c(N)nc2c(c1N)[C@@H](c1ccccc1)C1=C(CCCC1=O)N2c1sc2c(c1C#N)CCCC2 66088215 KAADMPKHBFMBDW-QFIPXVFZSA-N 492.608 5.220 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)ccc1OCc1cccc(C)c1 100076491 WQPYONRAEBZVLF-SNEUTOQVSA-N 498.648 7.129 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc(Br)c3)sc2c1 101101522 ZYTDEGZCMDJJGN-WOOAAIBNSA-N 495.354 5.587 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1cccc(Cl)c1 102148952 ZCIUBIMVAKXGKS-QLNITERQSA-N 450.416 6.378 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102860470 ASRCRCSQFIRTGO-MOBKVPTQSA-N 488.634 6.590 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102874082 BOXQOZQBSQZYGL-BUANBSPESA-N 488.540 5.687 30 40 JKEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)S1 107949030 NUPRDWLDDVCXHX-XKZIYDEJSA-N 495.963 5.697 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O 215138668 QVVULJAZWZPYCJ-GIJQJNRQSA-N 482.758 6.043 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)SC1=S 408572222 FSDYZAAKVNGSOE-ZDLGFXPLSA-N 479.410 5.398 30 40 JKEB Clc1cc(Cl)cc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)c1 408731851 NKUWQVPWJKHLOS-UZWMFBFFSA-N 467.399 8.869 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1 408764420 RZBCNPBNKPJMDM-ZHZULCJRSA-N 479.355 5.560 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1c(C)n(Cc2ccc(C)cc2)c2ccccc12 408791719 BKYPINPTXWHCRG-MUUNZHRXSA-N 488.587 6.048 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c3ccccc32)c1 408798749 WUTIKTUZDDNZMT-QHRDZIHJSA-N 481.577 5.930 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2c3ccccc3cc3ccccc23)sc2c1CCCC2 408845400 GOJBKAXGHNDKNJ-DXJNIWACSA-N 460.602 7.936 30 40 JKEB O=C1/C(=C/c2c3ccccc3cc3ccccc23)S/C(=N\c2ccccc2F)N1C1CCCCC1 408856102 ATCQGMDFDQPXQB-FJXAFNGESA-N 480.608 8.069 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc(Br)c1OC 408857951 QPVXJSOYNQWRRW-PXNMLYILSA-N 467.772 5.320 30 40 JKEB COc1ccc(-c2ccc(/C=C3\SC(=Nc4cc(C)ccc4OC)NC3=O)o2)c([N+](=O)[O-])c1 408859996 QOAUYQGVTUKRTO-MTJSOVHGSA-N 465.487 5.072 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 408862812 MKZAYJPVDPGKNX-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccccc1 408869065 PCEOTZGOHNQUEI-JVIBPXAZSA-N 450.560 5.333 30 40 JKEB Cc1c(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)c2ccccc2n1Cc1cccc(F)c1 408910795 KZEYVCROVIAQOE-CACIESLVSA-N 483.612 7.150 30 40 JKEB CC/N=C1/S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C(=O)N1CC 408930221 UHCXFMZOFQQKMR-QTVFPPQESA-N 489.435 5.657 30 40 JKEB CC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4cccc(C(=O)O)c4C)N(C)C3=O)o2)cc1 408942376 XPAZSAHWHSGXKJ-GDXJAWCYSA-N 460.511 5.390 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 408959540 ASANIBQIRZMMLQ-RMRLMXDISA-N 476.646 5.137 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1Cl 409015225 AXHHYXDLXFPTJV-AIMMPNMZSA-N 493.032 5.510 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3c(OCc4ccccc4F)ccc4ccccc34)c2C#N)C1 409076814 BIKAEFRCJMUUHU-RFPSBMLKSA-N 496.651 8.393 30 40 JKEB CCCCCCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 409081305 PLOAAXMUBYDXOK-UHFFFAOYSA-N 464.646 7.436 30 40 JKEB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccccc1C#N 409126817 GELGIDMZPDSHJJ-ZVHZXABRSA-N 462.571 5.762 30 40 JKEB N#Cc1c(/N=C/c2ccccc2OCc2ccccc2)oc(-c2ccccc2)c1-c1ccccc1 409161686 OZJJJKFBEPRZAJ-QNKGDIEWSA-N 454.529 7.815 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)cc1 409215153 ZZUCFGRQSYLCDY-VULFUBBASA-N 458.327 6.325 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1cccc(F)c1 409218953 YWGDUICUZDHYBX-DHRITJCHSA-N 475.301 6.077 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(C)cc1 409224459 LPEYLSYWVMZOEE-UHFFFAOYSA-N 487.552 5.149 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(C)cc1 409245893 AMVXNRMNZASDGN-MFKUBSTISA-N 493.028 6.826 30 40 JKEB COc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409277412 AYGUHXRDCYPEKR-UHFFFAOYSA-N 493.199 5.110 30 40 JKEB Cc1ccc(Sc2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)cc1 409295842 GFKDOEVGXKZOAB-UHFFFAOYSA-N 477.545 6.745 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)c(C)c2)cc1C(C)C 409296453 IGIAZSGCTATLBE-UHFFFAOYSA-N 469.585 6.093 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OCC 409300183 XPGLDVUJCOQXJL-UHFFFAOYSA-N 499.954 6.309 30 40 JKEB C#CCOc1ccc2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409301844 BKVOFXSMZJHKRM-UHFFFAOYSA-N 474.358 5.330 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2)c1 409318009 UDOITSOPVHJFNR-GOSISDBHSA-N 490.401 6.134 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccccc1C 409350560 SBMLRWRMBCTLNA-IBGZPJMESA-N 477.634 5.118 30 40 JKEB CCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330343 XBWDVNVLAFKCTD-KHPPLWFESA-N 472.329 8.422 30 40 JKEB C=CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531224949 FUSDXMCYOPNZMJ-XHCMJAMOSA-N 474.786 5.773 30 40 JKEB C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 1531244993 IZPWWHQTXAIFFR-NXYZXBHKSA-N 484.394 5.300 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OC(C)C 1531297785 QLGQXQMGCAAXBU-KWRYHKOTSA-N 476.802 5.995 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nnc1-c1ccco1 949853 YRGVYVQAXYUPPB-UHFFFAOYSA-N 471.995 5.156 30 40 JKEB COc1ccc(C2=C(c3ccccc3)C(=O)[C@@]3(c4ccccc4)C[C@@]23c2ccc(OC)cc2)cc1 1584187 PPNQYXWQSNEMSQ-ZWXJPIIXSA-N 458.557 6.477 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cccc(C)c3)cc2)c1O 2067802 YAPZGEPYISVODE-AFUMVMLFSA-N 453.336 5.865 30 40 JKEB C=CCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2276808 LWHLSEDGXWTJAO-UHFFFAOYSA-N 468.626 5.892 30 40 JKEB CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2281377 YAULMDJBESLTBO-OAQYLSRUSA-N 499.942 5.206 30 40 JKEB C=C(C)Cn1c(SCC(=O)N(CCC)CCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2318715 CLDWZGFLDGGOGI-UHFFFAOYSA-N 493.717 5.985 30 40 JKEB CC(Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)=C1C(=O)c2ccccc2C1=O 2562152 UTSLPQIXJJNJBB-UHFFFAOYSA-N 458.823 6.311 30 40 JKEB O=[N+]([O-])c1ccc(Oc2cccc(/C=N/c3ccc4oc(-c5ccccc5)nc4c3)c2)c([N+](=O)[O-])c1 3143695 ANOBQPGYEISMIP-JVWAILMASA-N 480.436 6.854 30 40 JKEB CC[C@H](C)c1ccc(-n2c(N)c3c(N)nc(N4CCCCC4)c(C#N)c3c(C#N)c2=S)cc1 3369659 IBPBEJZMJYIFLZ-HNNXBMFYSA-N 457.607 5.167 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(F)cc3)c2C#N)cc1 6157110 AGNXSQKORXEUCD-UHFFFAOYSA-N 469.541 6.166 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(c1-c1cccs1)-c1ccccc1C2=O 8411810 STURLCQJFFOZSB-UHFFFAOYSA-N 487.993 6.277 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N2C)cc1 8438917 JJNRIDMVWYGKNP-ZQQCWGMFSA-N 463.534 5.254 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 8811920 XNHWITPPLTYBSL-LGJNPRDNSA-N 474.344 6.003 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 8916361 YWQPILYDJWMZCL-WXVAWEFUSA-N 458.602 5.458 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)C)cc2)sc1C 9007603 ITYYJSQQZFIHQJ-NRFANRHFSA-N 466.990 6.320 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9185142 XCRLPRJHBTYBQX-HSZRJFAPSA-N 460.961 5.811 30 40 JKEB Cc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(Br)cc1 9261939 BBNVUTKKCMCRCU-MFKUBSTISA-N 482.403 5.322 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 9424634 WMXOBMJPTHBYAI-QYBDOPJKSA-N 468.553 5.307 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)cc1 9498240 ZYWDYZPUYVHHSC-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 12197245 OBBOUDFGWYNATP-UFWORHAWSA-N 453.159 5.487 30 40 JKEB COc1ccc(N2C(=O)C[C@@H](S/C(=N\c3cccc(Cl)c3)NCCc3ccccc3)C2=O)cc1 12420821 CYTTXOAHBPKNDU-HSZRJFAPSA-N 494.016 5.234 30 40 JKEB C=CCn1c(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2sc(C)c(C)c2c1=O 12565155 MCXZPYPHQXZNBV-XMMPIXPASA-N 474.651 6.594 30 40 JKEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc4ccccc4c3)C(=O)N2Cc2ccccc2)cc1 12621773 IESWNXKWRFKWLD-XDNZSQCXSA-N 495.604 6.009 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CCCCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2C#N)C1 13988582 CMXJXPDMNHQWMC-HZPDHXFCSA-N 494.686 5.940 30 40 JKEB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)/N=C(/NC(c1ccccc1)c1ccccc1)c1ccccc1 14360563 AZNGCLBWATWIGX-UHFFFAOYSA-N 496.676 6.807 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S[C@@H]2c1ccc(I)cc1 14671920 DKIZJMLUQCPKTO-HXUWFJFHSA-N 461.368 6.193 30 40 JKEB CC(=O)Nc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3)C3=C2CC(C)(C)CC3=O)cc1 16321193 HQMCLPXQNHENSU-UHFFFAOYSA-N 482.624 6.535 30 40 JKEB O=C1[C@@H](c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N1C1CCCCC1 17836648 HXTJMLJUPFVEBK-DPPKGPFUSA-N 455.026 5.096 30 40 JKEB Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1Cl 18077892 KBAHKBITWJIMQS-OAHLLOKOSA-N 476.307 5.569 30 40 JKEB COc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 21722071 HLPQAKCNDRJPMR-SANMLTNESA-N 459.571 5.376 30 40 JKEB Cc1ccc(-c2cc(/C=C/c3ccccc3OC(F)F)c(C#N)c3nc4ccccc4n23)cc1C 25395870 AZCNASIYRIMYMB-BUHFOSPRSA-N 465.503 7.415 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 25634587 UGTHWNZIEOUSPU-UHFFFAOYSA-N 468.504 5.086 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCCOc2ccc(Cl)cc2)SC1=S 33424373 TWJKXACSMRZZIF-ZHZULCJRSA-N 490.990 5.483 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1ccccc1F 59105901 JZCORERJDFQASD-CIAFOILYSA-N 486.927 6.097 30 40 JKEB CCOC(=O)c1c(/N=C/c2ccc(Br)cc2)sc(C(=O)N(CC)CC)c1C 97840712 NXNAKISPFDFBAI-WSDLNYQXSA-N 451.386 5.228 30 40 JKEB CCCCCCCCOc1ccc(/C=C(\Cl)c2nc(O)c3cc(OC)c(OC)cc3n2)cc1 97981380 OAWYROOKQJWCEB-QNGOZBTKSA-N 470.997 6.829 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)O/N=C1\CCCc2c1ccc(OC)c2C 98001321 GOYQIOUZGRVLQG-CCFHIKDMSA-N 471.726 8.849 30 40 JKEB CCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366567 UQYDBFYSEFZXKP-KQWFOQFISA-N 454.651 6.239 30 40 JKEB Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1CCc1ccccn1 101566072 PXLJBPCMMZGZLH-KHJLOBSHSA-N 486.641 5.518 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCc1ccc(Cl)cc1Cl 108081778 XOQAJPHDALACPS-UHFFFAOYSA-N 450.391 5.959 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 170414978 ORNJNKYDXMHVDE-QHCPKHFHSA-N 470.009 6.031 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 408574891 FSLRAMICWOAXPS-UHFFFAOYSA-N 496.346 5.872 30 40 JKEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Cl)Nc1cccc(C(F)(F)F)c1 408575888 OHFJRILJVAKLNV-UHFFFAOYSA-N 485.845 5.839 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 408613389 WUPRBSSSJWTCLB-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1cccc(Oc2ccccc2)c1 408749566 QQNVKNZPOTVGLH-XSFVSMFZSA-N 498.345 5.975 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)ccc2OCc2ccccc2)c([N+](=O)[O-])c1 408762816 GIVDOUVATNHWMA-WSDLNYQXSA-N 471.267 5.291 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccccc1 408911036 YESOFJJXSUBAGC-BQDPPGCGSA-N 483.593 6.160 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(Cl)c1OCC 408945570 WTEIJNBJXHCDEH-DYOIDNJGSA-N 487.043 8.023 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=Nc1ccc(N2CCCCC2)cc1 408960821 OJMRYTHVRCIIQJ-VTJSNHOUSA-N 474.674 6.209 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC 408966585 PHITVBUOOVUXOE-JDAJCMJVSA-N 485.820 6.724 30 40 JKEB CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c(OC)c1 408970461 IHEBOIFUAUFJFI-TWKHWXDSSA-N 489.685 7.265 30 40 JKEB C=CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cc(C)ccc1C)CCCCCC2 408974348 YDBVEXHINZPHDV-NDZAJKAJSA-N 472.654 7.592 30 40 JKEB CCOc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 408977429 DHCIPMNJUHTSJF-UHFFFAOYSA-N 466.497 5.755 30 40 JKEB CCCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2 409045314 GEJMDXDILAKESK-UHFFFAOYSA-N 478.372 5.280 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c2C#N)C1 409083617 LEMIVNKEXAYINT-SSUYKFASSA-N 465.402 6.292 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1F 409095416 HNQVJLHIRAQJEM-BRJLIKDPSA-N 489.301 5.315 30 40 JKEB C=CCc1cc(CNc2ccccc2)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409118323 OZXVZGIVMMWBEC-UHFFFAOYSA-N 457.979 5.847 30 40 JKEB Cc1ccc(C(=O)Oc2ccccc2C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)cc1 409135137 UTIRNTCIPYSGDR-UHFFFAOYSA-N 473.532 5.782 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1C#N 409212020 PEIITDXEHQOUFL-WCQUZOIFSA-N 498.048 6.278 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1C 409260341 OZGPYJZVADGHBZ-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1C(C)C 409277499 AQQMAIHEGBUOTN-UHFFFAOYSA-N 490.947 5.948 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCCC2)c(F)c1 409284474 SZYNWDHWNJTVDV-UHFFFAOYSA-N 452.489 5.431 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(=O)O)cc1C(C)C 409287750 YUECNHDTMZGTKF-UHFFFAOYSA-N 499.567 5.240 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409296859 JKZQNZLLJKHVSV-UHFFFAOYSA-N 462.550 5.660 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)o1 409300880 ATSLXPCGLQHEBV-UHFFFAOYSA-N 454.452 5.404 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(C(=O)O)cc1 409401187 ANFGWYYABFZWJM-UHFFFAOYSA-N 462.509 5.051 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12 409404949 RQNNNXJMKZZTFD-UHFFFAOYSA-N 499.545 6.817 30 40 JKEB CC(C)(C)Cn1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531114886 ZYGBRWSQBTVUQC-MUXKCCDJSA-N 493.449 6.340 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2C)c1C 1531231397 IBXFCXJFUXJMGA-JFLMPSFJSA-N 477.406 5.710 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 1531384086 DOGBGEWPLANKSQ-RDRPBHBLSA-N 476.492 5.433 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Cl)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1 665814 VHIWAEQEPWQZOM-UHFFFAOYSA-N 490.987 5.367 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2C(F)(F)F)cc1OC 709742 XARIKKKVMUHCHJ-SOKVYYICSA-N 494.513 6.702 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 1020265 MEVHBAUNGUJYLD-DEOSSOPVSA-N 458.514 5.050 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(F)cc2)c1 1451987 NMZDJLYHNSSLMU-HSZRJFAPSA-N 488.540 5.844 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC(C)(C)OC3 1832719 FRBPSWWLXLQEGL-UHFFFAOYSA-N 470.704 6.615 30 40 JKEB CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(=O)C#Cc3ccccc3)cc12 2060236 OCWBDYXOOQCMCE-UHFFFAOYSA-N 453.494 5.081 30 40 JKEB biogenic COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 2165054 NREMLIMUOUJJJX-QRVIBDJDSA-N 476.941 6.040 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1Cl 6906944 LABMONFHZKHOTK-BRJLIKDPSA-N 458.370 6.637 30 40 JKEB CCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8442276 FDCIFFGNHGNHLZ-UHFFFAOYSA-N 493.739 7.364 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2ccccc21 8990986 ZABIBONYFKDSID-OPEKNORGSA-N 464.348 7.163 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 9007731 MDMUTRDNYVYMNT-QHCPKHFHSA-N 488.996 6.658 30 40 JKEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 9282184 KNHGXWNYYKTSFO-DEOSSOPVSA-N 476.960 5.548 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccco2)cc1 9424448 YLYSUDXGOUZMLF-RUZDIDTESA-N 469.493 5.539 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 9479966 VDXIRLUNBOEFJW-UHFFFAOYSA-N 486.597 5.875 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 9601121 QONRNGUUUXZMPK-PLHZELPKSA-N 483.515 5.866 30 40 JKEB C=CCOc1c(Br)cc(/C=C(\Cl)c2nc(-c3ccsc3)no2)cc1OC 11332865 ZZMKYVUFRIADGF-ZSOIEALJSA-N 453.745 5.871 30 40 JKEB COc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 12371590 OSGRPIZQODDMGA-SBGXGKRISA-N 477.561 5.037 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2cccc(Br)c2)cs1)c1ccc(F)cc1F 12913938 PPQDVPOUJVWBSY-SOFGYWHQSA-N 463.303 5.765 30 40 JKEB C=C(C)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 13775091 XLOPXJBHDSZUCM-UHFFFAOYSA-N 452.605 5.041 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2cccc(Cl)c2)C1 15946142 SLEZZPJLYRNDQV-GBYSFBBLSA-N 451.035 7.555 30 40 JKEB COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3Cl)cc2[N+](=O)[O-])cc1 15979806 YLGUCDKNMOQDSS-WTDSWWLTSA-N 478.715 7.252 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 16890281 LUSSBCHQEPYNHL-UHFFFAOYSA-N 489.622 5.578 30 40 JKEB N#CCCN(c1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1)S(=O)(=O)c1ccccc1 17211067 WANKECCPVFQUSU-OVVQPSECSA-N 472.595 5.670 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(OC(=O)c2ccc(Cl)cc2)c1 18122896 ORETTWFQGICBOB-AREMUKBSSA-N 472.972 6.781 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1Br 20258403 ZEAHWKPAAUGZQM-RQBVCSNNSA-N 489.410 6.534 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1 25181942 ZUXWCKCUSZFMSP-RUZDIDTESA-N 482.596 5.402 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl 33615953 DQUTXNUOOHJBIG-MUXKCCDJSA-N 487.383 6.269 30 40 JKEB CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 34690227 KQJSQWZMSAGSHN-UUVNQFQBSA-N 450.619 6.698 30 40 JKEB Cc1ccc(C(=O)C2=C(Nc3ccccc3)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccccc2F)cc1 66088067 ZTYPHKPVSDSVFN-MUUNZHRXSA-N 478.523 6.177 30 40 JKEB CCCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC 70687225 SIQOQALPULNKGS-BTRKYXLTSA-N 476.661 6.462 30 40 JKEB biogenic CCCCCCCCCCCCn1c([C@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 97953073 WYTFZXUKVQSRAY-DEOSSOPVSA-N 475.677 7.486 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102483795 FTVYPRDBWYFRRC-MRJHHRETSA-N 489.484 5.278 30 40 JKEB Cc1c(-c2ccccc2)sc(/N=C/c2cc(Br)cc(Br)c2O)c1C#N 104168669 LGCDGDVJKXVFHT-AUEPDCJTSA-N 476.193 6.576 30 40 JKEB Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)cc1 119264916 OJMNATGGORNTTE-HNEIJDSXSA-N 488.690 5.855 30 40 JKEB COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCCC3)c2C#N)c1 215680467 KJXDFAWRGGMJAM-UHFFFAOYSA-N 459.571 5.019 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 408628299 WEGYVFBPIQYEGG-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408680618 OFNHKMFMJCEHNP-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 408820910 AJFGJFYPPMLTIP-QRVIBDJDSA-N 478.404 6.888 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1ccccc1 408841836 HWHJHPKWTHGHRN-SDOFRJHVSA-N 485.008 8.025 30 40 JKEB C#CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408893482 GKEQZDPRECXKNQ-UHFFFAOYSA-N 498.667 5.997 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccccc3Cl)S2)cc1 408901040 ZKUGCEVAIJTPQM-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB CCCOc1c(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cccc1OC 408915081 WYRCTHYGJRXSNC-LYAUUULDSA-N 478.658 6.983 30 40 JKEB CCCN1C(=O)/C(=C\c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S/C1=N\c1ccccc1 408915258 YVROJZJXZOAOES-NWNLVCTKSA-N 483.612 7.151 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408935715 DMQWEVZUPOSPGS-OSWAVSARSA-N 458.605 8.206 30 40 JKEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(Br)c1OCc1ccccc1F 408937930 REYBJGVFSIMREB-NVJOKUIPSA-N 497.286 6.641 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3cn(C)c4ccccc34)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408943008 XTBYQVLHPDZOPO-CQUHNDBISA-N 497.576 5.689 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 408962665 ZVOVGAKCGKNCCF-MMKHHPBPSA-N 460.603 5.566 30 40 JKEB Fc1ccccc1COc1ccc2ccccc2c1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409047503 MUUCSRGHMHHPJY-KNBZMSCYSA-N 462.340 6.272 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(Cc4ccccc4F)c4ccccc34)c2C#N)C1 409082161 RVYHZKQPRACULS-DJLXCBRGSA-N 469.629 7.663 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3O)c2C(=O)Nc2ccc(Cl)cc2)C1 409082593 MOFPJZWHVVXJMP-PYWPZVNCSA-N 467.034 7.261 30 40 JKEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)c(F)c3)C(=O)N2Cc2ccco2)cc1 409138868 JBCWHYIEEFYACN-VYYDMKJGSA-N 493.560 5.068 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Cl 409235370 ZXUOUQMKUQQCBI-RQZCQDPDSA-N 499.803 5.789 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3-c3ccc(C)cc3)cc12 409280858 LFECVCLNXHZZOA-UHFFFAOYSA-N 474.520 5.800 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 409302486 IYMIULVJBJKOCC-UHFFFAOYSA-N 469.202 5.208 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1 409314763 TWDNZSUZEFDGAW-UHFFFAOYSA-N 467.411 5.374 30 40 JKEB CC(C)n1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21 409317851 WJPKZDQDTFQDIP-UHFFFAOYSA-N 491.433 6.625 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc2ccccc2c1 409318064 URONMZCATPMNSP-SFHVURJKSA-N 499.412 6.499 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1cc2ccccc2o1 409358074 KBAQTCZQOOTVEN-UHFFFAOYSA-N 476.558 5.173 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1O 409406509 QXOWSGPGNIRRQF-UHFFFAOYSA-N 498.764 5.466 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCc2ccccc2)c1 1531289693 UDOITSOPVHJFNR-CTOFZRSPSA-N 490.401 6.134 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OC(C)C 1531297777 QLGQXQMGCAAXBU-DSKMXOTJSA-N 476.802 5.995 30 40 JKEB N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(F)cc1 1547138025 NMXHCEQBNNSVIR-UHFFFAOYSA-N 463.534 6.358 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2F)cc1OC 648437 GMOPBNLKAVNLQH-WINIVTDRSA-N 493.575 5.404 30 40 JKEB N#Cc1c(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)sc2c1CCCCC2 2087899 RXZKLSFUEGVISX-UHFFFAOYSA-N 476.652 6.291 30 40 JKEB CCCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC 2109114 SIQOQALPULNKGS-PJKJOXIBSA-N 476.661 6.462 30 40 JKEB biogenic Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 2327513 NHDQHVOHBGJOOL-GFCCVEGCSA-N 468.570 5.619 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(OC)cc1 2445902 IWAZWIYWHSCVHN-UHFFFAOYSA-N 486.597 5.450 30 40 JKEB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccnc1 3273882 QCTQZQFQRQWBNX-UHFFFAOYSA-N 468.586 5.057 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12 3277192 GZFYYDVKFYVLGM-UHFFFAOYSA-N 457.592 6.286 30 40 JKEB CCCCCCCCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1 3288185 HNNPQTONACKKCL-UHFFFAOYSA-N 495.092 7.724 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2CCc2ccccc2)cc1 4089405 GXAJMPYVISKLPW-CNPBBGJZSA-N 492.069 6.865 30 40 JKEB CCc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccc(Cl)cc2)c1C#N 6135439 ROSSZTNBJUXQAZ-UHFFFAOYSA-N 498.051 7.542 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)n2)cc1 6157026 VPJTYXUFGLVJPK-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccccc2F)C2=C1CCCC2=O 8396518 HIZYKKXCKPKIPX-UHFFFAOYSA-N 489.543 5.293 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1cccc(Cl)c1)[C@@H]2c1ccco1 8818235 SJDNVWWEEZDYKN-XMMPIXPASA-N 478.017 6.946 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1 9424320 BVXDEMXPHTXNIV-HHHXNRCGSA-N 495.531 5.651 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccc(Cl)cc1 13576094 YLHGKQHXRGQDSV-LPYMAVHISA-N 485.392 6.473 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)cc1 14008782 SLKHXCFOWDEAMT-YDZHTSKRSA-N 483.420 7.026 30 40 JKEB O=C(Oc1cccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c1)c1ccccc1Cl 16493484 OJFUPBLRCYHULS-STBIYBPSSA-N 452.897 7.118 30 40 JKEB O=C(/C=N\c1cc2c(cc1Br)-c1ccccc1C2=O)c1ccc(Br)cc1 17285027 LTFJRMQAOJNKPG-MYKKPKGFSA-N 469.132 6.008 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19913780 DTXFVLMMAOWXSL-UHFFFAOYSA-N 467.993 5.334 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 22611929 ILBFQLYDJKWIBY-RBTNQOKQSA-N 471.597 5.933 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cccc(Cl)c1 26464550 ZGPBQGLISAFNCZ-FSJBWODESA-N 456.842 5.190 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 33930669 QYQMXLBPSRINPT-CTFOTTMXSA-N 489.612 5.716 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 33957624 VEHANXJEPXCDQW-TUDJZJMASA-N 480.564 5.349 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccc(F)cc1 59135521 RZXVJGCKQVGSJW-HZHRSRAPSA-N 474.463 5.779 30 40 JKEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)S2)c1 59426779 BUYAWWUTRAJZLE-RGVLZGJSSA-N 453.907 6.017 30 40 JKEB C=CCOc1ccccc1/C=N/Nc1nc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)s1 59484270 RXRQGLMNLNONOU-YZSQISJMSA-N 456.527 6.396 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CC[C@H](c1ccccc1)C2 85413341 NMWITSSVZVFDLE-FQEVSTJZSA-N 482.634 6.080 30 40 JKEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C(=O)N2C2CC2)cc1 89439209 KNXYPQDYKVKMEH-NUKJZCFVSA-N 498.819 5.778 30 40 JKEB Fc1ccc(Cn2cc(/C=N/Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccccc32)cc1 97964130 CPRIBWAGMCWIIK-QILCKVHPSA-N 483.362 6.850 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(Br)cc1O 100074898 LPGDHWBNIJGIGM-SRWYGHAPSA-N 473.392 5.710 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N=C2S1 101158035 GFAXKPFTOGXCQK-JMSPFPEISA-N 465.598 6.213 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1 102584011 OPYGHLHPIIESBV-NSIKDUERSA-N 485.559 5.760 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102722077 RLCGFGLESMXZQU-MPFGFTFXSA-N 498.623 6.477 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)c(F)c3)N(C(C)C)C2=O)cc1 102918944 LXDXQCABTNBOEL-HMWBEYIWSA-N 461.946 5.050 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(OC)c1OC 106700821 SUXMDVNRKUWDKZ-GRSHGNNSSA-N 464.370 5.976 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C 118914736 OGQSCKVJUCZPJK-GJZCQKSESA-N 490.772 9.256 30 40 JKEB CC1=CC(=O)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](C)[C@@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 245240123 OIEKVVDJPPURMU-MODZGDLJSA-N 488.709 6.392 30 40 JKEB Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 408720353 LLFQCTMVZDGHII-SSEXGKCCSA-N 492.575 7.934 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccc(Br)cn34)o2)cc1 408721551 SPWZGWQAIWVROQ-BRJLIKDPSA-N 476.286 6.066 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)cc2)cc1 408737416 PLXPITGRTOZKLG-LGJNPRDNSA-N 498.833 7.251 30 40 JKEB Cc1ccc(/N=C\c2cc(C)n(-c3ccc(I)cc3)c2C)cc1[N+](=O)[O-] 408775581 IVUBJQHFZJWXNR-UUYOSTAYSA-N 459.287 5.666 30 40 JKEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCc1c(Cl)cccc1Cl 408883356 QVATYJHOVLEXRJ-BHGWPJFGSA-N 491.287 5.843 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1 408897459 NBWCDFRMGAFEMI-UHFFFAOYSA-N 492.015 6.361 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc1 408898631 QMLUBKJBUQLHSF-UHFFFAOYSA-N 477.645 5.974 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 408909005 BKCQRODVKJZDRN-GFYHBDFCSA-N 462.574 7.074 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2Br)cc1 408913426 UJGKERBBBURVRH-MSXFZWOLSA-N 474.742 6.344 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(C)c3)c(OCC)c2)C2=C1CCCC2=O 408919798 CNJFOSUCVCSRHA-UHFFFAOYSA-N 499.651 6.796 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OCC 408919919 FGDRCGFNEKPHJW-UHFFFAOYSA-N 457.998 5.961 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1cccc(C)c1 408929581 LEUPXRDBTOIZAE-DBPHPPTCSA-N 475.408 5.267 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1Cl 408934137 CNSVHDJBIJHLDO-OVCLIPMQSA-N 497.716 5.238 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1Br 408936008 FKLNQFMMZJSSIM-RCUHJWHVSA-N 485.425 7.591 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OCC)c(OCC)cc2Cl)C1=O 409000099 XALXGTJYEQUVME-MOSHPQCFSA-N 473.978 5.681 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 409051634 DKPXABXSQZBBOH-MZJWZYIUSA-N 499.423 6.401 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)Nc1ccc(C)cc1 409074605 VSAQYMVTTILFEE-MBTHVWNTSA-N 459.571 5.584 30 40 JKEB Cc1ccc(COc2ccccc2/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1 409082174 RYJDIQVNBQVQOL-ULDKVWMHSA-N 491.056 7.487 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1 409083448 VKBSSPSNHSOBMB-CIRUFVMISA-N 452.580 5.266 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)c(OC)cc2OC)S/C1=N/c1ccc(Cl)cc1 409090853 QSDTYXRJQNJXJG-JXQPYYAVSA-N 451.375 6.025 30 40 JKEB 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5.805 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC 19798249 KXJXIBGCYRNHSK-LYZGTLIUSA-N 487.596 5.551 30 40 JKEB BrC(=C\c1ccccc1)/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 19807988 ISGBSPLELUKAAH-GRJNBTBRSA-N 458.403 5.796 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(F)cc1 28615426 KPOOUZJLKPDDEI-JXAXBCJLSA-N 457.596 5.999 30 40 JKEB Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c(C)c1 30823053 CJWKGTSOTKFNTC-RUZDIDTESA-N 464.612 5.734 30 40 JKEB CCCCc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1 32984505 CYNSNAYVQRMLOL-UHFFFAOYSA-N 495.572 5.835 30 40 JKEB COc1cc(/C=N\Nc2ccc(Cl)c(Cl)c2)ccc1OS(=O)(=O)c1ccc(C)cc1 33480682 IDEGNBFGVWXTIM-CFRMEGHHSA-N 465.358 5.524 30 40 JKEB Cc1ccc(-n2c(N/N=C\c3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 33713910 KKILWMSQQZXZCM-WKIKZPBSSA-N 462.550 5.192 30 40 JKEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 34857192 CPMATKLNUCDMGV-KAGYGMCKSA-N 451.588 5.870 30 40 JKEB CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2cccc(Br)c2)s1 36612234 BBCOLLJQOJKSEU-OAHLLOKOSA-N 483.313 5.379 30 40 JKEB Cc1cccc(Nc2nc(N/N=C/c3cc(Cl)ccc3O)nc(N3CCC(C)CC3)n2)c1C 59596822 PTKNDEMMXXGYOD-VULFUBBASA-N 465.989 5.273 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)cc2)c1 100145789 ZYGIFDINWHGYJR-BBQFQXQASA-N 482.649 7.511 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C(C(=S)Nc3ccc(Cl)cc3C)=C(NCc3ccco3)C2)cc1 100150277 HYCFGLLDQFNNSC-IBGZPJMESA-N 465.018 6.480 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC)C(=O)O)C2=O)cc1OC 100856860 JFKQCXPDIBBVOE-MNTXUITRSA-N 465.637 5.499 30 40 JKEB CCCCCCCCCCCCCC(=O)c1ccc2c(c1)OCCOCCOCCOCCO2 100923899 ABECHPRLZVGJHX-UHFFFAOYSA-N 478.670 6.391 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102525957 YGYNBQJKRKRKQH-NXLSWJSLSA-N 498.604 6.229 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCOC)cc1 102728753 VAEAKWRRAPVYLA-DFXXOVSGSA-N 499.607 5.595 30 40 JKEB 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NINNNCFAUMTSBV-AMQQTSRNSA-N 461.543 5.035 30 40 JKEB O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C(=N\c2ccccc2)N1c1ccccc1 408812144 CEUGLAVJTYCOFC-WITODYBWSA-N 485.612 7.498 30 40 JKEB C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1Cl 408873646 UKZQBOXACZTCJP-UHFFFAOYSA-N 472.953 5.100 30 40 JKEB O=C1C(=Cc2cc(Br)ccc2OCc2ccc3ccccc3c2)C(=O)c2ccccc21 408909302 GGYDIQWBVNFGIK-UHFFFAOYSA-N 469.334 6.644 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)cc1 408910386 JYCWOVWKOCJGFM-MYKKPKGFSA-N 495.160 6.689 30 40 JKEB C1=C[C@@H]2c3ccccc3N[C@H](c3ccc(/N=C/c4ccccc4OCc4ccccc4)cc3)[C@H]2C1 408938108 KJOFDDWMYBEJDP-YLNMYZTHSA-N 456.589 7.843 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1OCc1ccc(Cl)cc1 409034809 OFHHWOWDZBKCDJ-OHUIHDMLSA-N 498.826 6.370 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O 409064747 FBYZHWLEXGIGCM-VCHYOVAHSA-N 499.213 6.557 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c2C#N)C1 409092072 SSEDVNXQSPSDCP-WGNGTQIVSA-N 456.533 7.800 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C1=O 409135507 RRNZMAGEBIQCRO-BKUYFWCQSA-N 481.371 5.152 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1Cl 409200116 HBFOUDGPHPPDNK-KBKYJPHKSA-N 483.620 8.047 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/c3ccccc3C)cc2Br)cc1Cl 409213100 SITLGMKKUXGSIQ-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C(=O)N1C(C)C 409213496 PGIWLTZJBPIXHU-YEWVHKEISA-N 488.440 6.533 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1C 409217857 XQWBVGRIQCQRFP-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(Br)c2)S/C1=N/c1ccc(F)cc1 409233364 VHNLHRXLMKWWOD-LVKIEVKJSA-N 463.372 5.999 30 40 JKEB CCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409235608 CHXZTTLAOSCASR-YBFXNURJSA-N 457.349 5.346 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc([N+](=O)[O-])cc3Cl)cc12 409276643 UPHVIBPYELRSJL-UHFFFAOYSA-N 474.860 5.262 30 40 JKEB C=CCOc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409288657 BCOLRLKIRKYIAT-UHFFFAOYSA-N 455.901 5.910 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1O 409294489 MJUKAYNDQLKMBU-UHFFFAOYSA-N 470.367 5.193 30 40 JKEB CC(C)(C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409405288 SZCZFNZRKWKSLH-UHFFFAOYSA-N 476.374 5.886 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@@]12C 504683336 PMYUHCNZFCGFFL-QRIGCAIPSA-N 484.809 9.664 30 40 JKEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c(OC)c1 1081802670 FJEFVRJRWIFXLZ-OGBFJMLUSA-N 495.487 5.015 30 40 JKEB COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 707972 DNUKFLKWOCQEEK-ZBLYBZFDSA-N 457.570 5.543 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 2057904 PWDOFDBWVYGEQL-UHFFFAOYSA-N 475.433 5.260 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)[C@@]2(NC(=O)c1ccccc1F)C(F)(F)F 2415173 XUKXOPJYWNLUIO-HSZRJFAPSA-N 494.872 5.200 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2432834 QRBBYHNOXSGAKP-QFIPXVFZSA-N 458.539 5.489 30 40 JKEB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C#N)c3)c(Cl)cc2Cl)c1 2648254 ACLHZAKUDQJKGT-UHFFFAOYSA-N 460.342 5.227 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 3294722 QBVQXLMAAJRXBJ-UHFFFAOYSA-N 493.658 5.148 30 40 JKEB COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1ccccc1 4047789 VEHFVLXPTXVUSA-PCLIKHOPSA-N 455.967 5.127 30 40 JKEB COc1ccc(/C=C/C(=O)c2ccc(OC)c(OCc3ccccc3)c2)cc1OCc1ccccc1 4571424 KXNHRJXUCGMZDV-DTQAZKPQSA-N 480.560 6.758 30 40 JKEB COc1cccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)c1OCc1ccccc1 8383484 XRFFLRMHXOMKDD-STZFKDTASA-N 450.947 5.819 30 40 JKEB CCCCCCCCCCCCCCC1=NN(C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)C1 8427150 KTCZZULIUIWVIC-XMMPIXPASA-N 489.022 7.884 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)ccc1OCc1ccc(Br)cc1 8811398 YYVNTJLNOIDZRE-VULFUBBASA-N 473.798 6.204 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8894411 GAZBRZRTAWMVIP-HSZRJFAPSA-N 499.548 5.858 30 40 JKEB O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OCc3ccc(Br)cc3)ccc21 9048642 YLOWIEZWDWFRSP-YVNNLAQVSA-N 451.272 5.373 30 40 JKEB N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 13062384 SXAWRORGCNAIRC-UHFFFAOYSA-N 471.567 5.404 30 40 JKEB Cc1nn(-c2ccccn2)c2c1[C@H](c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O 13123220 FHXGFDKOPQHFKH-NRFANRHFSA-N 469.342 5.503 30 40 JKEB N#CCCN(C(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)c1ccccc1 14357137 MSOQIRSOIJSLLQ-UHFFFAOYSA-N 465.003 6.051 30 40 JKEB C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccc(C)c(Cl)c3)c2c1 15880479 SETWDCJQBUJRNE-UHFFFAOYSA-N 461.945 7.277 30 40 JKEB biogenic O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1 17251933 JTNHWGSLNAVHGQ-UHFFFAOYSA-O 488.395 5.597 30 40 JKEB Cc1ccc(C)c(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c1 21722036 QPAZVIBFEBBVBK-MHZLTWQESA-N 457.599 5.984 30 40 JKEB N#Cc1c(N)nc2c(c1-c1cc(Br)ccc1OCc1ccc(Cl)cc1)CCCCCC2 23380992 AFUQAGQXTGSMPA-UHFFFAOYSA-N 496.836 6.856 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C 24080876 PNFWUTCBDKZEOR-DEOSSOPVSA-N 485.024 5.357 30 40 JKEB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646695 POJSFQFEKAFGBO-WQRHYEAKSA-N 470.304 5.509 30 40 JKEB O=C1/C(=C\c2ccc(Br)cc2)S/C(=N\N=C\c2ccc(Cl)cc2)N1c1ccccc1 51330621 SKPUXMZRYFTDNK-WQGDIXEZSA-N 496.817 6.614 30 40 JKEB COc1cccc(/N=C/c2c(Br)c(C)n(-c3ccc(Br)cc3)c2C)c1 59104958 BSNTZSDUJJDQFA-FSJBWODESA-N 462.185 6.378 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1ccc(C)cc1 59106039 YOCZLFOUJOJUPV-OEAKJJBVSA-N 496.991 6.657 30 40 JKEB COc1ccc(/C=C/C(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)c2ccccc12 95945930 BTJBIKGOXFURKP-FOWTUZBSSA-N 465.936 6.906 30 40 JKEB O=C1/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 100392568 LIUHKTMOWPAIDX-TXLBOVLDSA-N 497.447 8.190 30 40 JKEB C=CCS[C@]1(Br)NC(c2ccc(OC)cc2)=C[C@H](c2ccccc2Cl)N1 101320916 CPTFBXUFESZYKD-WOJBJXKFSA-N 451.817 5.549 30 40 JKEB Cc1cc(/N=C\c2ccc(/C=N\c3ccc(Br)c(C)c3)cc2)ccc1Br 104188780 DSTCKLDNNDCLHB-WFBNZKAHSA-N 470.208 7.330 30 40 JKEB Cc1ccc(/N=N/c2ccc(O)c(C=Nc3ccc(O)c(-c4nc5ccccc5o4)c3)c2)cc1C 257345399 FLVFFZKLYUWZFA-JVHRWUPNSA-N 462.509 7.689 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2C)cc1 408589156 KUFRBOHZNNBMQH-IEFLJDMPSA-N 485.587 5.629 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc(O)c(C(=O)O)c3)c2C)ccc1I 408777032 UCBSOYQSWUNEFB-KSEXSDGBSA-N 474.298 5.162 30 40 JKEB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(/C=N/c3ccccc3F)o2)cc1 408810495 JGFIOFQRDGRITF-MUFRIFMGSA-N 496.991 6.522 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 408881392 MDRANWBHNGBXMA-UNOMPAQXSA-N 462.354 5.641 30 40 JKEB C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 408900473 YPUOTFHHWYVSNP-UHFFFAOYSA-N 472.379 5.066 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1CC 408915430 YINUHOPIISKEQF-XJBRANNNSA-N 460.574 6.591 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N/c1ccccc1 408930005 QRTQUJDVPVPMFI-IPUQFBOESA-N 480.674 6.628 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C(=O)N2C)cccc1C(=O)O 408936313 PCUWHMKMRRZWJJ-PYDPJRFUSA-N 499.567 6.069 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc([N+](=O)[O-])c4)c4ccccc34)S2)cc1 408964443 GYCXCTWZZXSKFM-ZVHZXABRSA-N 468.538 5.798 30 40 JKEB COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 408972753 WJKBCZJOPLKYLE-AWQFTUOYSA-N 467.186 5.790 30 40 JKEB C=CCc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc(OCC)c1O 408973161 ZHWZWAQPUILLIN-NDZAJKAJSA-N 488.653 7.243 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408976848 SPISDHGMWACAGV-AFUMVMLFSA-N 473.514 6.356 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C1=O 408999994 DKIGMMMGKDNWAH-STZFKDTASA-N 476.510 5.707 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CCCCCC3)c1C 409010149 AGIBYFKNDCQWKQ-RDRPBHBLSA-N 459.659 7.093 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(N4CCCCC4)o3)c2C(=O)NCc2ccco2)C1 409084296 XNRLWRBXVHYGSV-WIANSCGVSA-N 493.673 6.756 30 40 JKEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409085196 NWBDGCGSBIWZGW-UNOMPAQXSA-N 489.952 5.016 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409199982 GFRDMDZQOMDMDL-IPPBACCNSA-N 485.411 7.085 30 40 JKEB Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1 409217168 SVLVTMUHNGOJFV-YDZHTSKRSA-N 464.768 5.929 30 40 JKEB COc1ccc2ccccc2c1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409277418 AFFLWOJSJRVYDN-UHFFFAOYSA-N 479.923 6.507 30 40 JKEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409302336 DJNPERBNOVBHCF-UHFFFAOYSA-N 486.410 5.525 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=N)[C@@H](c4nccs4)C3=O)cc2)c1 409336493 OHNIZLZZFZDDQN-LMSYXJKJSA-N 452.557 5.157 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3cc4c(cc3Cl)OCO4)c(C#N)c2-c2ccc(C)cc2)cc1 409354451 FPUOJCOQTIRBFQ-AMVVHIIESA-N 454.913 7.235 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC 409358618 MIMSYFMQWKZJAW-HYARGMPZSA-N 485.989 5.785 30 40 JKEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)n1 585293821 ARGILUZMENFBAZ-UHFFFAOYSA-N 484.995 5.218 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(F)c(Cl)c2)c2nc3ccccc3nc12 2361210 CUHMDHHSOPKYOV-UHFFFAOYSA-N 454.933 6.076 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)cc(OC)c1OC 2399724 RBCVQOKIESRORB-NKVSQWTQSA-N 487.335 6.214 30 40 JKEB CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 2765336 ORLQMGMNKYAJBA-UUOWRZLLSA-N 486.033 5.731 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)NC1CCCCC1 3664765 NTECIPFPANNOKN-BRJLIKDPSA-N 478.470 6.895 30 40 JKEB CC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)cc1 4105722 WEAVOLDLEQZIBD-SMTACHQSSA-N 475.570 6.207 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CCC2 6162100 GRUHLNLWKAYZGU-AREMUKBSSA-N 460.574 5.481 30 40 JKEB Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N 6443281 RCWVOORJTBTOGR-UHFFFAOYSA-N 493.588 6.364 30 40 JKEB CCCCCCCCCCCC(=O)N(C(=O)c1ccccc1C(=O)O)c1ccc(C)cc1C 8385861 AQKJTECAZXYNDW-UHFFFAOYSA-N 451.607 7.096 30 40 JKEB CCCCCCCc1ccc(-c2cn3nc(-c4ccc(CCCCCCC)cc4)sc3n2)cc1 8398400 KEZKSDCTRHIRGN-UHFFFAOYSA-N 473.730 9.151 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8740264 CXVYXLXJYNNLTJ-DEOSSOPVSA-N 472.541 5.628 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 9008450 OKGOUJRLVLCCCO-QFIPXVFZSA-N 474.513 5.535 30 40 JKEB Cc1c(CCOC(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1 9010515 XUFGIZSDNNALQR-UHFFFAOYSA-N 466.667 5.699 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C)cc2)cc1Cl 9067742 RMWYDQXKLUYGOP-HXUWFJFHSA-N 468.962 5.513 30 40 JKEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1Cl 9240180 GIPOYPZGTITMNC-NRFANRHFSA-N 482.761 6.194 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1C 9993915 SSKVNDGFPXCSDO-XMMPIXPASA-N 460.505 5.096 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 10119095 DZQVYLRAEJLYMF-VFLNYLIXSA-N 498.237 7.402 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 12564422 VFBUZBJWKUYUIV-WSDLNYQXSA-N 465.318 5.148 30 40 JKEB C=C(C)CSc1nnc(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)s1 12903340 LVSRYBHDTUNTGN-UHFFFAOYSA-N 469.082 5.638 30 40 JKEB Cc1ccc(C)c(/N=C2/Sc3nc4cc(C)c(C)cc4cc3CN2CCN2CCOCC2)c1 13562185 SBBMZTOJZBORIR-ORIPQNMZSA-N 460.647 5.396 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)cc1OC 14945050 XJJXASLCELWYKE-MMTVBGGISA-N 462.549 6.210 30 40 JKEB C=CCn1c(SCCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)nnc1-c1ccccc1 16789767 SYJHIOYQNLWWBV-UHFFFAOYSA-N 496.061 5.953 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1 20134450 AEXBIXAVTNXNKR-RUZDIDTESA-N 464.606 5.129 30 40 JKEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(Cc5ccccc5)CC4)o3)o2)cc1 20891009 NPBFGWPICBCPQS-UHFFFAOYSA-N 453.542 6.153 30 40 JKEB Cc1cc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc([N+](=O)[O-])c1C 27527390 WUEQBINXKAZQEC-PMERELPUSA-N 492.575 7.934 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3ccccc3S2(=O)=O)cc1 32984304 BQUTXGWFMWPPFL-UHFFFAOYSA-N 451.569 5.457 30 40 JKEB Fc1cccc(Cl)c1/C=N/c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 59483356 VWWOYKSAVNKOCI-OCSSWDANSA-N 489.040 8.721 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(Cl)ccc2s1 72230227 HFBJKGBOWGCBHE-VULFUBBASA-N 459.978 5.249 30 40 JKEB CCCCCCCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OC 97946718 OJBCKGICCCVUSF-OXGSWZRFSA-N 489.641 5.617 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C1=O)S2 102144994 OVERHKRYNUARQB-RMEKRLHFSA-N 481.549 6.152 30 40 JKEB Cc1cc(C)c(/N=C2\S[C@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccccc2)c(C)c1 102620252 OACMRXHPHOWZKA-KNQUJZAFSA-N 469.532 6.978 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102876544 IHWXZXLNASJYMP-IAMBOQNYSA-N 474.538 5.449 30 40 JKEB CCCCCCCCCCCCCCCOc1cc(OC)ccc1-c1nnc(SC)s1 104203670 UXUUBNKQGKFDTO-UHFFFAOYSA-N 464.741 8.406 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4ccccc4)N(CCOC)C3=O)cc2C(C)=CC1(C)C 223499142 IRRALCICVRQIIN-WAMJVRJTSA-N 475.658 6.267 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@@H]4C)S2)cc1C 223601987 HCLQIWUOGSIJME-FQOPDIHJSA-N 461.675 7.004 30 40 JKEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccc(Cl)cc2Cl)cc1 226028126 FNRYDQSFOAQHCJ-UHFFFAOYSA-N 488.396 5.003 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260569662 RKWLZPVQZZSTRV-VIUYYBORSA-N 491.701 6.746 30 40 JKEB COc1c(Br)cc(Br)cc1/C=N/c1sc2c(c1C#N)CCCC2 408720467 QBVHQSFGWKFDJO-ZVBGSRNCSA-N 454.187 5.783 30 40 JKEB Cc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N\OC(=O)c2ccc(Br)cc2)c(C)c1 408723143 QPTKOYKQKZGZBQ-LVWGJNHUSA-N 467.319 5.778 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S1 408737236 AQHREDSINILKNX-MXAYSNPKSA-N 482.996 6.415 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(C)c4)c(OC)c3)S2)cc1 408758289 IIKUJPZRCKXWAV-IWIPYMOSSA-N 493.028 6.690 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OCC 408883398 UIIMONVNWYIFFB-YOWMWEAPSA-N 464.631 6.667 30 40 JKEB O=C1/C(=C\c2c3ccccc3cc3ccccc23)S/C(=N\c2ccccc2)N1Cc1ccccc1 408907644 OJOVKNUITTYHIU-JBXMWWLNSA-N 470.597 7.797 30 40 JKEB CCn1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)c2ccccc21 408909053 BTOQAZNTWMWLIJ-AGPWXHRDSA-N 465.622 6.816 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccc(O)c(Cl)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408931815 QPZSGFXGUZCBAG-AVXIRIOFSA-N 494.956 5.557 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)S/C1=N\c1ccccc1 408932286 BVUWJYIWWBOGTF-ZEHKLFRWSA-N 475.614 5.743 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1Cl 408941142 ORLWUDNEFXLKER-KZCOLGKUSA-N 455.001 7.790 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c1C 408959892 HMWIWLNCOMPRRE-KAJIUBQISA-N 464.034 6.852 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)cc4)N(C)C3=O)c2C)c1 408968102 WKQRHGAPMLBVQF-KAJIUBQISA-N 494.016 6.158 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O 408995145 ABWIGCKLOHAQNM-JCMHNJIXSA-N 489.553 5.546 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409046151 JBMAQSHAVPHFIH-FSJBWODESA-N 490.151 6.449 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)c(N4CCOCC4)o3)c2C#N)C1 409077255 DISNVKVUCLVIRY-XHCMJAMOSA-N 476.440 5.713 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 409080680 IZBWOIPSHAJTHT-NDENLUEZSA-N 478.342 5.690 30 40 JKEB CCOc1cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1C#N 409143019 TVLCMIRWOIDXTN-XMMPIXPASA-N 492.984 6.000 30 40 JKEB Clc1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409199169 BRFZBLCHHGJQGH-UZWMFBFFSA-N 463.964 8.615 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)O)c2C)S1 409210394 JHOGBJSOBQLFPN-NHDPSOOVSA-N 465.962 5.646 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1cccc2ccccc12 409214394 UWBRDOMRNJJKLJ-STKMKYKTSA-N 473.572 8.360 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409215734 AMRNJYNFLSGVEW-BRJLIKDPSA-N 484.788 6.482 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OCC)c1OCC 409297367 KJOOFUQAKANZTI-UHFFFAOYSA-N 459.590 5.852 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc([N+](=O)[O-])c(Cl)c1Cl 409337833 XEVYUABHSIGHAV-DEOSSOPVSA-N 467.352 7.364 30 40 JKEB COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C(C)C)cc2)C4=O)ccc1O 524731674 GYRUDOPPPUKFDG-QMFCMINHSA-N 456.494 5.581 30 40 JKEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(Cl)c1 1531226842 IYVNPKXUTRBHQO-LSFURLLWSA-N 455.139 5.006 30 40 JKEB Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 715961 UUYTWIOSLGAFBT-UHFFFAOYSA-N 453.567 6.536 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1 1467875 TYVWSHUAUOYNKL-QMTYFTJSSA-N 476.960 6.042 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 2068965 FAZDMDZSUFYRMM-MUUNZHRXSA-N 464.521 7.318 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 2072147 SPSACZOTSDPBHK-BCHFMIIMSA-N 479.548 5.158 30 40 JKEB CCc1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)cc1 2154357 QAOXAFCWHHVYST-UUYOSTAYSA-N 460.482 5.110 30 40 JKEB biogenic O=C(/C=C/C(C(=O)c1ccccc1)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)c1ccccc1 2296792 PTCAMZIBFHYILM-QURGRASLSA-N 480.563 7.717 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3243815 XBUUQMQBNALGDF-UHFFFAOYSA-N 474.826 5.165 30 40 JKEB COc1c(Br)cc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)c(O)c1Br 8384888 COTMJZFIIDVHQW-DNTJNYDQSA-N 498.200 5.038 30 40 JKEB COCCCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 8435560 QFTFEGMXVCVDLJ-BIPTWJSYSA-N 499.942 5.356 30 40 JKEB CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 8743659 QSHAGGLFPKBXFB-XMMPIXPASA-N 469.633 5.393 30 40 JKEB Cc1cc(C)c(C#N)c(Sc2ccccc2NS(=O)(=O)c2cc(Cl)ccc2Cl)n1 8782226 OXSKZXZXSFTWEJ-UHFFFAOYSA-N 464.399 5.829 30 40 JKEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2cn(Cc3ccccc3)c3ccccc23)ccc1O 8853475 XZHLOEJDRZFKCB-BIZUNTBRSA-N 486.575 6.859 30 40 JKEB CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc1 9111191 JBHBEXNGSREJNZ-KCWXNJEJSA-N 455.577 6.651 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc(OC)c1OC 12418456 PRUFJEHFUVIADX-SFFUPWIKSA-N 452.576 5.649 30 40 JKEB CCN(Cc1ccccc1)c1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)cc1 12559566 JRLVHZROVDAMNL-MEFGMAGPSA-N 474.629 7.746 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)c1 13525297 IRHRPKRZWLYKOP-UHFFFAOYSA-N 451.621 5.554 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1 14133435 WJAJKQQRRMYRSI-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB O=C1[C@@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2ccccc2O)N1Cc1ccco1 16771203 JYGCNCZIOGAVQM-QNMAPEEUSA-N 474.369 5.369 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(C(C)(C)C)cc3)sc2NC(=O)Cc2ccccc2)cc1 16806586 JMEDJYVGFWAHSW-NDZAJKAJSA-N 482.653 7.043 30 40 JKEB O=[N+]([O-])c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)ccc1Cl 17488786 JGNIZCBDGUWOEP-YSURURNPSA-N 494.830 5.163 30 40 JKEB Cc1c(Cl)cccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 20295655 SYCRRQLDZUKVNQ-SANMLTNESA-N 461.949 5.860 30 40 JKEB CN(C)c1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 31829223 NWAIECNUWFYYKZ-QFEZKATASA-N 465.966 5.821 30 40 JKEB CCCCCCCCCCCCCCCCCCSCCNC(=O)c1ccc([N+](=O)[O-])cc1 33354688 HMPBZUYLHNXIDF-UHFFFAOYSA-N 478.743 8.319 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1O 36034685 VQCOCIZLLNIVLA-AXBKCQHESA-N 465.487 5.096 30 40 JKEB CCCCC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 38179863 WXXUNWDRMAPIAR-JVWAILMASA-N 465.937 6.424 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)cc1[N+](=O)[O-] 58826779 VQPSAXWRXNJGTD-LQNQUEJISA-N 499.592 6.784 30 40 JKEB C#Cc1ccc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 80441490 STPRPGPLOOYBPK-UHFFFAOYSA-N 463.378 6.620 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC 85573962 UULYVBBLIYLRCU-UHFFFAOYSA-N 452.808 10.712 30 40 JKEB in-vitro C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(OC)c3c(=O)c(-c4ccc(OC)cc4)coc3c21 96115974 SHXLWQGEXCENOJ-OAQYLSRUSA-N 498.531 5.873 30 40 JKEB biogenic CCCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 97945200 MOBCHHQKMHLTHZ-UHFFFAOYSA-N 489.443 7.653 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)C(=O)N=C2S1 97964970 DWMBWPLCKAZNSF-NJIOILOSSA-N 496.080 7.036 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(OC)cc3)sc2c1 102804162 RXNUXSQIOBXYHG-MRJHHRETSA-N 460.511 5.087 30 40 JKEB CCCCCCCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccc(Cl)cc1 103124570 PIDIPZZNICPEBA-UHFFFAOYSA-N 493.023 6.968 30 40 JKEB Cc1ccc(C(=O)Oc2cccc([C@@H]3C4=C(O)CC(C)(C)CC4=NC4=C3C(=O)c3ccccc34)c2)cc1 104147462 IUJKTLAIBQQJFF-AREMUKBSSA-N 489.571 6.992 30 40 JKEB Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)S1 260573586 YZUITSUNKHJFOR-CROSZVBWSA-N 474.457 6.915 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 408530160 KYGOFMRTOXNCTI-STZFKDTASA-N 493.972 5.258 30 40 JKEB COc1cc(/C=N/c2ccccc2SC)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408541847 HZTQJWOTRXRZJY-VUTHCHCSSA-N 474.626 6.373 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1CNc1ccc(Cl)cc1Cl 408607312 KUOPBXZNZVUGFL-UHFFFAOYSA-N 466.000 6.695 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)cc1 408760069 QWXXPSCJJNDKTN-WSDLNYQXSA-N 470.425 6.855 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(O)cc4)c3C)S2)cc(C)c1Br 408766327 UITWWOIRTXCFLJ-MTJSOVHGSA-N 496.430 6.071 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 408776644 YDTBFNLUFVLTJC-CNEDASOKSA-N 477.811 5.277 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC#N 408852691 MPHKMGQOVVKYNS-YINAVUDMSA-N 479.577 6.063 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C1=N\c1ccccc1 408865629 DGFSNQFOHJKIBR-PDGAIKOFSA-N 460.574 7.268 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)c(OC)c1 408915409 YBZDSZSKRRPTSW-FUQOYWQNSA-N 458.583 5.859 30 40 JKEB O=C1/C(=C/c2cc(Br)ccc2O)S/C(=N\c2ccccc2)N1Cc1ccco1 408918661 NJJQHLUQDRSMOZ-RINAVELBSA-N 455.333 5.552 30 40 JKEB CCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OCC(=O)Nc1ccccc1OC 409008751 FDSPWVURTIHGRB-YSMPRRRNSA-N 476.558 5.167 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c1OC(C)C 409013357 NBSFOMPROXBFTH-KAJIUBQISA-N 459.571 5.682 30 40 JKEB Cc1ccc2c(c1)c(/C=N\Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c(C)n2Cc1ccccc1 409029996 BIOJRVDWRAGNJB-HHVXFKTKSA-N 493.426 7.328 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)cc1 409203486 YFOLRMYUILEXDE-DHRITJCHSA-N 489.207 6.858 30 40 JKEB Cc1ccc(COc2c(Br)cc(/C=N/c3ccc(C)c(C)c3)cc2Br)cc1 409212709 PSVGBVJXCDMDJS-LGJNPRDNSA-N 487.235 7.466 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1OCc1ccc(Br)cc1 409212944 SLCQIFXTBOAAOC-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)SC1=Nc1ccccc1 409213781 VEIUKYCRQAENQC-QFQBBHSUSA-N 488.613 5.129 30 40 JKEB Cc1ccc(COc2c(Br)cc(/C=N/c3ccc(C)cc3C)cc2Br)cc1 409216331 HHMOJTIFVAMTGY-LGJNPRDNSA-N 487.235 7.466 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(F)cc4)N(CC)C3=O)c2C)cc1 409249329 KEAWNDDNVXKFDN-AOFZEWBLSA-N 463.578 6.256 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(Cc2ccccc2)c1C 409293662 JBCDJTUZUWDMMJ-UHFFFAOYSA-N 463.379 5.070 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCc1ccc(F)cc1 409311003 DNUACJWMIYEARB-MTJSOVHGSA-N 471.347 6.505 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](CCC)O[C@H]1c1cc(Cl)ccc1OCC(=O)O 2037879259 JPQSEUZCIHWADG-VRKOAZSQSA-N 463.401 7.063 30 40 JKEB CCOc1cc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)ccc1O 1823906 KQMNHKXEQAWXIE-FJEPWZHXSA-N 494.555 5.022 30 40 JKEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccc(Br)c3)c3nc4ccccc4nc23)c1 2380187 GIEFHUBSBNAOGW-CCVNUDIWSA-N 499.372 5.372 30 40 JKEB O=C1c2ccccc2C(=O)c2c1ccc1sc(-c3cccc(/N=C/Nc4ccccc4)c3)nc21 4235306 CWOZZQWHDUSGNL-UHFFFAOYSA-N 459.530 6.511 30 40 JKEB biogenic CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1 8413932 WXGLWKQGFHOMFT-QHCPKHFHSA-N 457.599 5.847 30 40 JKEB CCCCCCCCCCCCCCCCCCn1c(Cc2ccccc2)nc2ccccc21 8440025 KTJOAUOJMFOSHR-UHFFFAOYSA-N 460.750 9.889 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 8916359 YWQPILYDJWMZCL-CUNXSJBXSA-N 458.602 5.458 30 40 JKEB N#Cc1c(SCc2ccccc2)nc2c(c1-c1ccc(OCc3ccccc3)cc1)CCCC2 9354813 NUVCXTQHQXBQGO-UHFFFAOYSA-N 462.618 7.370 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)c1 9506778 PRFDXGYKOMWABB-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB Clc1ccc(CN/N=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)cc1 9879482 GIVVUOHQHKUYLD-MZJWZYIUSA-N 452.783 6.229 30 40 JKEB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 12533038 MTVBXDBCSGLDER-UHFFFAOYSA-N 475.614 5.098 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(NCc3ccccc3)s2)sc2c1CCCCC2 13141001 PZZCZCCCVYNCIN-UHFFFAOYSA-N 455.634 5.083 30 40 JKEB N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O 13573974 KLRDRUWDLVKGEF-UHFFFAOYSA-N 455.470 6.298 30 40 JKEB N#CC(C#N)=c1cc2c(c3ccccc13)=N[C@]13CCCC[C@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23 13763880 SOSSTXKLKWXPIT-RRURFNPQSA-N 490.610 6.202 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Nc1cccc2ccccc12 16268121 BNZLOABLEITBOO-QFIPXVFZSA-N 460.364 7.755 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc(Cl)cc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18100769 LPKBWDKGXRTQIT-UHFFFAOYSA-N 496.402 5.714 30 40 JKEB COc1ccc(CN/N=C/c2c(OCc3ccc(Cl)c(Cl)c3)ccc3ccccc23)cc1OC 20196592 WYIWQBSCPFWNHJ-WCMJOSRZSA-N 495.406 6.867 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 25181494 GFZQCUWXZLRPHA-AREMUKBSSA-N 478.633 5.566 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C1=O)cn2C 28182506 QDMGORNYBNLETO-MRUKODCESA-N 477.919 6.483 30 40 JKEB C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc(Nc2cccc(Cl)c2C)c1=O 28527605 WAFFZORUMYRIPO-UHFFFAOYSA-N 455.027 6.120 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1ccc(SC)cc1 32858224 QHGYRHVDFPNTEQ-UHFFFAOYSA-N 482.675 5.793 30 40 JKEB CC(C)(C)c1ccc(Cn2nccc2NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 40072396 STWOAQQJNRCJRD-UHFFFAOYSA-N 498.587 5.204 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S1 59224355 LHTAUZYQSRUWKE-MSXFZWOLSA-N 475.976 6.682 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccccc1 59435516 UPIWWZMMKPVDRL-OYXKXDHGSA-N 475.592 6.033 30 40 JKEB CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC 100309379 IEDOGKKOPNRRKW-UHFFFAOYSA-N 480.862 11.492 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102489976 VHDRWHVCHOGKFA-OBVHCKHUSA-N 476.579 5.610 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 102928242 PHVFHRDYEXTVTE-NHFXJNLRSA-N 480.542 5.522 30 40 JKEB COc1cc(/C=C/C(=O)N2/C(=N/c3ccccc3C)SCc3ccccc32)cc(OC)c1OC 103029310 LYRHRIDTONCLMF-MVBQXJDASA-N 474.582 6.002 30 40 JKEB O=[N+]([O-])c1cc(/C=N\CCCCCC/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl 104063677 ZIWYILKGDHAREU-NQGGHMMCSA-N 451.310 5.908 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2cc(Br)ccc2o1 107618724 RBSOYHFLAIXFBZ-UHFFFAOYSA-N 487.354 5.510 30 40 JKEB CC(=O)O/C(=C1/C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O)C(F)(F)F 118915703 NBJBKSDSMJNQOA-HQCGSEHTSA-N 468.512 5.439 30 40 JKEB in-vitro COc1cc(/C=N/Nc2ccccc2)cc(I)c1OCc1ccc(Cl)cc1 408567528 OJAJUMXVAAMDSK-ZMOGYAJESA-N 492.744 5.978 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1cc(Br)c(O)c(Br)c1 408726351 SHUMANFPXRMEHA-QPEQYQDCSA-N 488.588 5.462 30 40 JKEB O=C1NC(=Nc2cc(Cl)ccc2Cl)S/C1=C/c1ccc(OCc2ccccc2)cc1 408749097 LHENNQUUHYOQPA-CIAFOILYSA-N 455.366 6.464 30 40 JKEB N#Cc1ccccc1CSc1nc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2s1 408749120 DPMPKPUNWJLRSO-UHFFFAOYSA-N 472.507 5.169 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O 408786250 NDPPIQBCHCFGHF-MYYYXRDXSA-N 458.533 5.727 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc2c(c1)OCO2 408814158 QJHIRSARJSEKAT-MYYYXRDXSA-N 471.534 5.964 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 408861783 DCOWAACAIMMQPY-ODLFYWEKSA-N 459.354 6.462 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1ccccc1 408888429 VHQWPRJXISPBFS-KQWNVCNZSA-N 494.594 5.053 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(CC)C1=O 408910882 LZBGYEWFRJFDBS-BDOZFWBASA-N 474.582 6.039 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(C)C)c3ccccc23)S/C1=N\c1ccc(C(=O)OC)cc1 408912290 PSBAFFRMSWEMMX-CIKNCDAESA-N 488.609 6.285 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)S2)c(C)c1 409065812 UKEDFXPNJGPNBM-ZDLGFXPLSA-N 454.914 5.570 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409083326 OADJSTPDUZAVHY-IUXPMGMMSA-N 493.173 7.224 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1I 409091779 UNXIOFGKJHIVFG-HZZGJGATSA-N 478.399 6.135 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\Sc3ccccc3NC2=O)cc1Br 409097878 OGVKQDMQYSPBGX-YBEGLDIGSA-N 467.182 5.862 30 40 JKEB O=C1C(=Cc2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C(=O)c2ccccc21 409148999 VPAIOOCJXGJYSG-UHFFFAOYSA-N 476.757 6.568 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409203708 YJNFCQBVNHQJSE-JFLMPSFJSA-N 481.390 6.233 30 40 JKEB C=CCOc1c(OCC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409282091 OSXWZBLNJHQPDL-UHFFFAOYSA-N 476.533 5.198 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1OCc1ccc(Cl)cc1 409287504 VYANFYOGTWCEOL-UHFFFAOYSA-N 471.988 6.559 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OC(C)C 409288454 AAMPYBKIKAKECA-UHFFFAOYSA-N 498.421 5.885 30 40 JKEB C#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl 409309480 HYCAIADQJGYMRD-UHFFFAOYSA-N 498.808 5.754 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3cc(Br)ccc3O)c(C#N)c2-c2ccc(C)cc2)cc1 409354642 AAEJIQBHHUVMFQ-WKULSOCRSA-N 471.354 7.321 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc(C)c1C 409358368 LQNBRCFTWQCLFA-UHFFFAOYSA-N 466.607 5.098 30 40 JKEB F/C(=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 575330243 AXADPUJLTABQDH-HNQUOIGGSA-N 496.107 7.166 30 40 JKEB CC(C)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1 1081803607 LRBNSKVPCVXSRU-RNRKLAHPSA-N 477.516 6.121 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OC 979611 ZIOHNHKZCVGWSW-UHFFFAOYSA-N 457.998 5.721 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 2069349 PVFDSUPRYPHUDW-QFIPXVFZSA-N 461.524 6.185 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1Cl 2319632 BDYWRCPZUNHGSA-OAQYLSRUSA-N 467.949 5.019 30 40 JKEB Cc1cc(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc(C)c1Cl 2595380 GQKNPSWMKZKFQS-MUFRIFMGSA-N 489.044 7.436 30 40 JKEB O=C(OCC#CCOC(=O)c1sc2ccccc2c1Cl)c1sc2ccccc2c1Cl 2665317 IHNTWTUBECYJIY-UHFFFAOYSA-N 475.374 6.440 30 40 JKEB O=C(Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc2ccccc12 3112069 JVMMAQYTAPKYTF-UHFFFAOYSA-N 477.351 6.642 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1)c1ccc(F)cc1 3139530 BUTCQGYMCIYSPY-FDAWAROLSA-N 463.464 6.569 30 40 JKEB N#Cc1ccc(-c2csc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)n2)cc1 3181757 NRVPHZFZUDROOF-UHFFFAOYSA-N 467.490 7.399 30 40 JKEB Cc1ccccc1N1C(=O)c2ccccc2C(Cc2ccccc2C#N)(Cc2ccccc2C#N)C1=O 3360439 SAJWIHHMMYEUSL-UHFFFAOYSA-N 481.555 5.649 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C2CCCCC2)cc1OC 8825176 GWUFWJDXCZPCPD-UHFFFAOYSA-N 483.619 5.131 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)Nc1ccc(Cl)cc1)c1ccccc1N2 9264394 YIPRRACUTCQBHR-CRYYWNKWSA-N 499.954 7.132 30 40 JKEB N#CCCN(C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1)c1cccc(Cl)c1 9376201 GBPLTKWAGSGDAF-UHFFFAOYSA-N 487.031 5.405 30 40 JKEB Cc1c(C#N)c(NC(=O)COc2ccc(Cl)cc2Br)n(Cc2ccco2)c1C 9494598 AQCSKUXGJJKQAB-UHFFFAOYSA-N 462.731 5.051 30 40 JKEB C=CCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1-c1ccc(OC)cc1 9545041 CTHUELYTQTVWLX-UHFFFAOYSA-N 484.625 5.461 30 40 JKEB CC[S@](=O)CCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N 9993065 JOAHMWPLRGJYDZ-MUUNZHRXSA-N 471.445 5.910 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(Cl)c1 10119099 FACVEMWLCFKFHX-CCVNUDIWSA-N 463.792 6.748 30 40 JKEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 11692142 YSCWAIDWMDEAID-AYRFUNSJSA-N 459.933 5.383 30 40 JKEB CCCCOc1ccc(C(=O)/C(=C/c2ccc(OCC)c(OC)c2)c2nc3ccccc3o2)cc1 11990639 AVQOXFLZNSCYMC-NKFKGCMQSA-N 471.553 6.838 30 40 JKEB O=C(/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2s1)c1ccccc1 12558310 MOEWGZFNCJENNX-NKFKGCMQSA-N 489.625 7.634 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl 13546593 HJYRUSKSBHCLCP-YVLHZVERSA-N 463.298 5.150 30 40 JKEB COc1ccccc1/N=C1\SCCN1C(=O)c1oc2ccccc2c1CSCc1ccccc1 16045013 XDIPCYUYQPANQI-DQSJHHFOSA-N 488.634 6.752 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1-c1ccc(F)cc1)c1ccccc1 16751376 BHHCRMDLGBSZLG-AFUMVMLFSA-N 461.478 5.556 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(Cl)cccc1Cl 18181383 RDAXZEWKIYFVCK-SANMLTNESA-N 485.455 7.717 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(Br)cc3)c3ccccc3S2(=O)=O)c(C)c1 32984281 IKTANDDXGUDFTN-UHFFFAOYSA-N 468.372 5.716 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984464 WVFNQAHRQVXTHC-UHFFFAOYSA-N 455.482 5.322 30 40 JKEB CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@](C)(C(=O)O)C[C@@H]4[C@@]3(C)CC[C@@]21C 34690228 KQJSQWZMSAGSHN-MGAQRHNNSA-N 450.619 6.698 30 40 JKEB in-vitro Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1 59137870 KZGLSYOTLOZOBO-BRHJTBNZSA-N 468.603 7.548 30 40 JKEB Cc1ccc(C(=O)c2c(C3=CNC(=O)N[C@@H]3c3ccccc3)oc3cc(C#N)c(C#N)cc23)cc1 66089278 WOCNPSZKWZGJEU-RUZDIDTESA-N 458.477 5.111 30 40 JKEB CC1(C)CC(=O)C(C(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccccc2)C1 100137304 RTTZTDTXJCJSLW-UHFFFAOYSA-N 499.455 5.108 30 40 JKEB CCCCCCCCCCOc1ccc(/C=N/n2cnc3c([nH]c4ccc(OC)cc43)c2=O)cc1 100712011 PCBWXEWDORYQGW-NDZAJKAJSA-N 474.605 6.288 30 40 JKEB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CCCCC1)C2 100744502 CAFLOWWGYFEBFJ-NUPLOANSSA-N 474.706 5.503 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc1 100927653 BVUBENUSKBFAEN-XLNRJJMWSA-N 469.628 6.530 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102536194 OCOZEASTYQDIPQ-ZHHPLPSFSA-N 470.550 5.548 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1 102874497 CUVCVVCFKLUJOS-YDJIHCHBSA-N 480.929 5.568 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 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C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1F 408783099 NCTAHERBROFSON-LFVJCYFKSA-N 484.527 5.416 30 40 JKEB CCOC(=O)COc1c(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cccc1OC 408808246 FDIJOADOTFPKBB-NTFVMDSBSA-N 498.645 5.391 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cccc(OC)c3OC)C(=O)N2c2ccc(CC)cc2)cc1 408849846 ZRJPDKZJBWUSED-CFFWXSDVSA-N 472.610 6.637 30 40 JKEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1 408860344 ZFRCBRZBFBJVJR-KFTGDLSXSA-N 478.614 5.811 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408909111 CFGOOHYSEWNJTM-AGPWXHRDSA-N 486.637 6.987 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2Cc2ccccc2)cc1 408910291 GSISOXYGKPYIII-BQDPPGCGSA-N 485.008 7.713 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O 408914986 WMFXQXCRBOZAIS-XDRPALAXSA-N 488.565 5.271 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccc(OCc4cccc(F)c4)cc3)cc1)N2 408941251 OZZGYHRZQIPBTC-XZPRDXHGSA-N 488.606 8.290 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OC 408945796 XJKQPMQNZFBUEU-NSBSDQOHSA-N 483.011 7.246 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc(C(=O)O)c4)c4ccccc34)S2)cc1 408951625 JHRMRKYXYOKABI-MFKUBSTISA-N 497.576 5.678 30 40 JKEB CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408962940 LGFNDDYCBLEUAV-YBFXNURJSA-N 461.381 5.447 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(Br)cc1 409076689 BTSNULGKXBNUHF-STZFKDTASA-N 478.342 5.771 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1C 409199683 CQKNDHRWEKTQRQ-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1F 409202764 SAAGQTLJMHKAGN-UVHMKAGCSA-N 476.773 7.278 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(C(=O)O)cc1 409205003 MZMPDUGPZDCDMJ-RPPGKUMJSA-N 488.765 6.447 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1cccc(Cl)c1 409208620 HEXPIOUUZDEZTK-VULFUBBASA-N 458.783 7.139 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 409213352 STFLRCLQHLBHQU-ZMOGYAJESA-N 494.794 5.938 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1Cl 409278013 CPGWWHUGMOQRKQ-UHFFFAOYSA-N 482.765 5.582 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409290758 NDGDMHNAGQUBFU-UHFFFAOYSA-N 498.882 5.266 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccccc4)o3)cc12 409297201 KNRULIFULWNUJA-UHFFFAOYSA-N 461.477 5.961 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)o2)cc1 409377904 KIUOJNLWIRVSDN-RWPZCVJISA-N 452.422 6.468 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2cccc(C)c2)[C@H](C)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O 2037879064 MHIWWWBTJGZSJQ-IHAGIBJBSA-N 498.663 7.610 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C 2049238444 VMWUKKYHGOSZRT-BDMWVJAFSA-N 450.795 9.694 30 40 JKEB Cc1ccc(OC(=O)c2ccc(I)cc2)c(/C=C2\Sc3ccccc3C2=O)c1 1833292 KVSLVCVEPSQDQX-BKUYFWCQSA-N 498.341 6.148 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)c1ccc([N+](=O)[O-])cc1 1869658 HVAGJJOPSRGCLW-JAIQZWGSSA-N 456.237 5.737 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O 1885544 IYKKSUKBJMIGTO-OPEKNORGSA-N 472.284 6.565 30 40 JKEB Cc1cc(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c(O)c(Br)c1C 3087339 VUBIIQDYCMMTOM-CCVNUDIWSA-N 477.402 7.628 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)cc1 3668105 QULXPQJFURAQKG-STKMKYKTSA-N 470.572 7.657 30 40 JKEB O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1Cl 6473811 GQOMZENPDBVWBM-ZVHZXABRSA-N 460.885 5.366 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9065192 MTEOMAFZKBLBAI-NRFANRHFSA-N 489.484 5.435 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9186677 CUPSYBABKOQXQS-HXUWFJFHSA-N 464.474 5.210 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1cccc(Cl)c1 9197198 KJXTYUIDBYVOID-LUOAPIJWSA-N 484.210 7.012 30 40 JKEB CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)(C)C)cc1 9345054 PZQLOEHGAZGXQO-ZCTHSVRISA-N 494.643 6.363 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccccc4OC)c3C)C1=O)cn2C 9423526 JIILGOBTMRDRBV-DHRITJCHSA-N 469.493 5.339 30 40 JKEB O=C1/C(=N\Nc2ccc(Cl)cc2Cl)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 9434998 LYBHMEJYHFYHGW-IADYIPOJSA-N 492.391 6.336 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3nc(C(F)(F)F)nc4ccccc34)c2C#N)C1 9883339 BMZGEFGVQQTBDE-NSHDSACASA-N 462.522 5.437 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@H](C)c1nc2ccccc2s1 12740202 XROQOWGFQUUNFQ-MRXNPFEDSA-N 497.621 5.104 30 40 JKEB N#Cc1ccc(CSc2ccccc2C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1 12762858 QOYKIYSCZIPCIE-UHFFFAOYSA-N 476.045 5.898 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CCC3)cc1OC 13567964 AHOYQYIWEFWFAU-OAHLLOKOSA-N 459.901 5.033 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14408073 MDBXYTAAURBRPP-LYOXXKGGSA-N 486.571 5.855 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc4ccccc34)ccc2O1 16750465 APRXQKDSQFNQJP-DNOBIOAJSA-N 476.532 5.337 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1c(O)nc(SCc3ccccc3F)nc1N2 17177755 GQLRWAWLNKMJHJ-IBGZPJMESA-N 451.498 5.317 30 40 JKEB O=[N+]([O-])c1c(/C=N/c2ccccc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 17211448 ORUOUIJHFYPWFD-RPPGKUMJSA-N 456.410 5.730 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)cc1 18121811 JDUSBUBLJVUKFR-XOFWUJAUSA-N 488.053 6.198 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(Cl)c1Cl)n1nc(SCc3ccccn3)nc1N2 18198809 DYODENUATHRHGM-IBGZPJMESA-N 458.374 5.294 30 40 JKEB CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CCN(Cc3ccccc3)Cc3ccccc3)CC[C@H]21 20111562 FICLHMZQURYKDA-DQQHMPIDSA-N 465.637 6.790 30 40 JKEB COc1ccc(/C(C)=N/NC(=S)Nc2ccc(C)cc2C)cc1CSc1ncccn1 25422819 FCPZBEKCZBPFCK-WPWMEQJKSA-N 451.621 5.105 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1ccccc1C 34868974 YOZWVVRQONSEMU-LJQANCHMSA-N 485.613 5.148 30 40 JKEB CCCCCCCCCCOC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 97994447 FLAFEBJFXWNHFY-UHFFFAOYSA-N 452.507 5.693 30 40 JKEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3cccc(C)c3)S/C2=N\c2ccc(F)cc2)cc1 100356995 QYZUNFVCIYQYIE-IOYDYCAWSA-N 491.588 5.346 30 40 JKEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102374191 XULXOKKAPUEXBF-ZHHPLPSFSA-N 462.933 5.144 30 40 JKEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Br)cc1 102658666 XVNIIOFZTWJHII-LYBHJNIJSA-N 471.152 5.056 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C 102701593 GKEUWXANWCICGO-YDJIHCHBSA-N 494.544 5.127 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1 102860132 PFAJQZKSQGXPSX-NHFXJNLRSA-N 464.474 5.053 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 102878094 KMSGZQHJVQCIMT-NXLSWJSLSA-N 486.911 6.055 30 40 JKEB CCCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 106237853 NNULIAXINSUDKO-UHFFFAOYSA-N 477.689 7.399 30 40 JKEB CCCCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 408534616 VSHJNKGTOHZFEW-UHFFFAOYSA-N 456.026 6.492 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1CC 408576654 YJZUCZJPDWQLOK-UHFFFAOYSA-N 455.510 5.128 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4)o3)c2C#N)C1 408580839 FAWQDYPDJROMJT-MRXNPFEDSA-N 496.658 5.854 30 40 JKEB CCn1c(N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)nc2ccccc21 408692190 GSTFQNFIUMWDGH-VULFUBBASA-N 483.797 6.497 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/C3=C[C@@H]4C(=O)c5ccccc5C(=O)[C@H]4C=C3)c2C)cc1 408744181 XHNDHTIMYLDRPZ-DDBZSWHVSA-N 464.521 5.065 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O 408816362 JMQAEACOXHQADQ-LSDFYIEESA-N 497.458 6.951 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c2ccccc21 408820474 XXQAFVOCQWVEIJ-CFRMEGHHSA-N 468.969 6.106 30 40 JKEB O=C1/C(=C/c2ccc(Br)cc2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408860742 DDDQZXGRVTYPTQ-UDGIJHFQSA-N 459.384 6.525 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCc1c(Cl)cccc1Cl 408888706 ZJJCJBWIPMHVBX-QRVIBDJDSA-N 499.419 6.781 30 40 JKEB O=C1/C(=C\c2ccccc2OCc2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1 408909034 BPHYFDSGPRJWLU-GFYHBDFCSA-N 462.574 7.074 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1c(C)cccc1C 408911168 YYQIKVZDCOFTDK-ZPPFMFQGSA-N 485.609 5.945 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(O)cc1 408916514 DSCKOMUNZMBYRT-SIFZUIMESA-N 469.566 6.197 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)ccc2OCc2cccc(F)c2)c([N+](=O)[O-])c1 408935050 CDWZEYVHNYSSHH-KSEXSDGBSA-N 489.257 5.430 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccc(OCc4cccc(F)c4)cc3)cc1)N2 408941247 OZZGYHRZQIPBTC-RSJPPULDSA-N 488.606 8.290 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 408981239 AHDSYHWAZBKBOT-CVKSISIWSA-N 488.525 5.782 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C 409035136 PKSNMKHHRGCXJX-PTNGSMBKSA-N 456.370 5.353 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409052896 BGOBZFHGSDNFNE-KLMSHATBSA-N 489.487 5.081 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)N1C(C)C 409199392 CROUXRRPYPEBKG-AWZYQSOKSA-N 463.430 6.662 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1OCc1ccc(Br)cc1 409211252 NDVIVWBMSJYSDD-VULFUBBASA-N 458.783 7.139 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409213077 SFFBUYCOCYNXTB-IPBVOBEMSA-N 499.272 7.780 30 40 JKEB O=C(O)c1ccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2)cc1 409288462 ADDYGODYRHVCDX-UHFFFAOYSA-N 481.552 5.604 30 40 JKEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(OCc2cccc(F)c2)c1 409301577 AXIRGTIRPMKAQR-UHFFFAOYSA-N 498.602 6.111 30 40 JKEB Cc1ccc(C)c(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)c1 409303686 JEDBAJTXXFSPFA-UHFFFAOYSA-N 452.602 6.351 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 409360087 KOCISPADHCHUHU-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(COc4ccccc4F)n3)c2C#N)C1 409385472 MEEMSYPWWBMALM-AWEZNQCLSA-N 499.637 5.338 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2cccc(F)c2)c1 409407560 UNXDVOIOYNGQLG-UHFFFAOYSA-N 492.554 5.730 30 40 JKEB CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 661397 WLMHMNUIYPRQPD-UHFFFAOYSA-N 462.417 6.365 30 40 JKEB CCCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC 2138733 YGYBYOFRCKMZKG-DCBXYMGISA-N 490.688 6.770 30 40 JKEB biogenic C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(F)cc1 2213461 ZDWCCOVNINZRQC-UHFFFAOYSA-N 483.313 5.042 30 40 JKEB COc1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1Br 3092562 APMPWTFWRFBGGL-LQKURTRISA-N 457.327 7.007 30 40 JKEB O=c1oc2ccc(Br)cc2cc1-c1nn(-c2ccccc2)cc1/C=N/Cc1ccccc1 3243294 DIUOPYQUGAEECA-LQKURTRISA-N 484.353 6.027 30 40 JKEB N#Cc1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2c1CCN(Cc1ccccc1)C2 4150750 WLXKBZKVJMXPLB-OPEKNORGSA-N 497.374 5.305 30 40 JKEB C[C@]12C/C(=C/Sc3ccc(Cl)cc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 4792015 YCERGMPVQGEHRU-YEKQPOKXSA-N 459.095 7.289 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 8445815 BONAZXIICYNQIU-UHFFFAOYSA-N 499.079 8.539 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9271381 KAQYOAPWXKPYCA-NXLSWJSLSA-N 485.024 5.282 30 40 JKEB CC(C)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 9334934 JKGGCHDSQXCXHZ-URLYIPSOSA-N 463.625 6.134 30 40 JKEB C=CCn1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nnc1-c1ccccc1OC 9548724 WKDDHQCJAQIMPF-KRWDZBQOSA-N 466.632 5.149 30 40 JKEB CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1 11690591 YJPTYAVPNOEKNU-JJBJMVQMSA-N 465.663 6.153 30 40 JKEB S=C(N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)NC1CCCCC1 12622543 HSXZPMOWLINXND-VUTHCHCSSA-N 473.642 5.975 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 12876329 XYULXMLIRWBOTK-SNJQTSAFSA-N 497.764 8.037 30 40 JKEB biogenic COc1ccc(C(=O)/C=C/c2ccc(OCc3cccc(C(F)(F)F)c3)c(OC)c2)cc1OC 13039198 UOWANSQGNMIVOY-JXMROGBWSA-N 472.459 6.206 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)CCC3)cc1OC 13567905 ZBMOPXBNUWFGAU-KRWDZBQOSA-N 475.463 5.259 30 40 JKEB COc1cc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC 17242700 VQNKNBZVDKCVDZ-QFIPXVFZSA-N 494.979 5.282 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)cc1 18173240 HOJYSIJWBBOPHF-OCSSWDANSA-N 484.577 6.266 30 40 JKEB C(=N/c1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@H]2c1ccccc1)\c1cccc2ccccc12 18173373 AZOMFUIEYVFQCN-WOOSFATOSA-N 478.639 8.468 30 40 JKEB COc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OCc1ccccc1 19682349 HDDNIPBJUTTYMC-STKMKYKTSA-N 489.619 5.996 30 40 JKEB COc1ccc(CN/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OC 20195780 VUDHXNRPPZXSNY-CCVNUDIWSA-N 475.372 5.722 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c(C)c1 21722034 PWUONEMRVVECJG-HHHXNRCGSA-N 457.599 5.984 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1O 22751561 LFLWYTJUFSYPRL-SSVJFZKPSA-N 493.401 7.626 30 40 JKEB O=C(Nc1s/c(=N\N=C/c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)c1ccccc1 32623432 YGVYDKLZFDPTAO-KISRQVFUSA-N 474.589 6.393 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1 33930613 VRSQPJPADYNZPN-OSKSLMEKSA-N 489.612 5.716 30 40 JKEB CCCCCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCCC)c(OCCC)c2)cc1 98047874 XXOLOVVXXDWPLQ-UHFFFAOYSA-N 495.620 6.916 30 40 JKEB CCOc1cccc(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccc(C3CCCCC3)cc2)c1O 100248111 DGNNVVCPZHGZJO-KCSSXMTESA-N 483.530 8.400 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(SCC(=O)c4ccc(F)cc4)sc3c2)c1O 100370726 QYMGACQPFXHOAJ-BRJLIKDPSA-N 452.532 5.875 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)N=C2S1 100656380 VFDIKNKOKSVVTA-FIAPBCBLSA-N 465.535 5.834 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 101287211 APBGUNIWWVINKH-CJJGVWJISA-N 499.611 5.257 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102486002 YSXJFSOQPMMIFX-ZHHPLPSFSA-N 460.961 5.654 30 40 JKEB CCOC(=O)c1sc(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)c(C#N)c1C 103004087 VXWCVAGZWFGGHP-HYARGMPZSA-N 485.565 5.362 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 103129399 HYQRZAGPFCCJDU-SBXHHDGASA-N 485.024 5.201 30 40 JKEB C[C@]12CC/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118916226 REMKSAJXPGKXIJ-XLOKOCJWSA-N 470.570 5.675 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4C)NC3=O)cc21 223485171 FQQSKVAHXILIQH-QRVIBDJDSA-N 466.050 6.950 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3cccc(Cl)c3)NC1=O)[C@H](C)CC(C)(C)N2C(C)C 223602406 SOTYBAYQDNWLSE-NSTHGIQOSA-N 468.066 7.041 30 40 JKEB C[C@@H]1[C@@H]2C3=CC(=O)[C@H]4[C@](C)(CC[C@H]5[C@@](C)(C(=O)O)[C@@H](O)CC[C@@]45C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C 256013324 YIMHGPSYDOGBPI-AJAPPAGISA-N 470.694 6.269 30 40 JKEB biogenic,in-vitro O=[N+]([O-])c1cccc(CO/N=C/c2cc(Br)ccc2OCc2ccccc2Cl)c1 408592597 MUSXIJMXTPJUCY-WYMPLXKRSA-N 475.726 6.140 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 408593490 PYMSWGJWHHTMDJ-KKMKTNMSSA-N 490.184 6.757 30 40 JKEB CCOc1cc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(C)=O)ccc1OCc1ccccc1 408731776 PRPYCRXSVLNSCK-MHZLTWQESA-N 472.610 5.963 30 40 JKEB Cc1cccc(Cn2c(C)c(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)c3ccccc32)c1 408738793 OWGMESRWHCZIDJ-YSMPRRRNSA-N 486.040 7.160 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OC(=O)c1ccc(OC)cc1 408897488 XHNGJRMFHFIKSJ-KQWNVCNZSA-N 474.538 5.205 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccc(C)cc1 408913997 RYKZTYSIZLUPSC-YNZWNYQQSA-N 499.636 6.415 30 40 JKEB CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 408932550 XIZQWKJPFSAPIR-QDTIIGTASA-N 493.869 6.691 30 40 JKEB Cc1cc(C)c(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C(=O)N2C)c(C)c1 408960888 PINJGZCYEKUKHC-HRUMIUIVSA-N 486.593 6.123 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3cc(C(=O)O)ccc3C)N(C)C2=O)c1C 408965883 JQAHOKXJKWCYGN-NLIPKUAKSA-N 473.598 5.897 30 40 JKEB CSc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)cc1 408971107 MDQRGULKGFGWOI-OGLMXYFKSA-N 462.684 7.749 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1OC 408975736 MDYVKDNMQMAHMB-CVKSISIWSA-N 474.542 6.157 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)sc2c1CCCC2 408978020 XRHRYDWMTZBSEF-VFLNYLIXSA-N 464.421 7.559 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1ccc(Cl)cc1 409026175 IBZUTBMGVRUVIN-RWPZCVJISA-N 492.000 6.836 30 40 JKEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1cccc2ccccc12 409033798 LWDWBGHCUVECPO-PNQUVVCRSA-N 474.376 6.141 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C)cc1 409092561 WZOMEZYSHJSYDL-CCVNUDIWSA-N 473.451 6.346 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1cccc(Cl)c1 409200286 HMYBSLAVHXNCDS-DHRITJCHSA-N 491.756 6.591 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1 409214094 RAIBPZFUOHODFA-CVKSISIWSA-N 454.910 6.375 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409215941 CGTCULRKIHSFCJ-ZMOGYAJESA-N 455.854 6.406 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 409217984 RXNOAEXEGPHVKC-MYNWXPLZSA-N 485.653 6.847 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1ccc(F)cc1 409221911 VTSMTFVLIREPLK-PXLXIMEGSA-N 471.550 5.215 30 40 JKEB CCOc1c(Br)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 409236617 SHONGZGZMOYOLT-BBWXTVSKSA-N 491.407 5.489 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409274122 BNZFLTWUWKDUKW-QGZVFWFLSA-N 467.997 6.166 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cc2)c1C 409277848 CWRYONJOCUMTPC-UHFFFAOYSA-N 463.379 5.320 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 409278235 FAEKHOGXWZMIBK-UHFFFAOYSA-N 469.570 5.947 30 40 JKEB C=CCOc1cccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)c1 409299094 PHXXYVPADQAGND-UHFFFAOYSA-N 481.596 6.341 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)CC)c2ccccc12 409311617 BLFZJTSRBASGIK-QGZVFWFLSA-N 479.422 6.310 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 409319295 DAKAWUPNUHOWPO-HUUCEWRRSA-N 490.829 6.385 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(Cc4ccccc4)n3)c2C#N)C1 409385974 OZXBWGABBKWSLL-MRXNPFEDSA-N 465.648 5.210 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)cc2)cc1OC 883319 LCJJNZUNALVNOD-ACSYHNTCSA-N 484.552 5.609 30 40 JKEB O=C1CCCC2=C1C(c1ccc(O)c(Br)c1)C1=C(CCCC1=O)N2Cc1ccccc1 1408510 ZBTXGHODAYMTDS-UHFFFAOYSA-N 478.386 5.768 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2ccc(N(CC)CC)cc2)C(=O)N1c1ccccc1CC 2082371 MUBOSKIINMKORN-XWXOLKTQSA-N 483.681 7.466 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c1 2166133 UVWMYRHJSMGVAC-OPEKNORGSA-N 455.739 6.984 30 40 JKEB COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 2188664 FAYNSTWDMGNQFV-FQEVSTJZSA-N 457.357 5.256 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1cccc(Cl)c1)C(F)(F)F 2220751 UEVKTNCJOXYBGD-QHCPKHFHSA-N 494.872 5.200 30 40 JKEB Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccccc3Cl)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2415444 SQFSJGSDHIZUKW-XMMPIXPASA-N 490.909 5.369 30 40 JKEB FC(F)c1nnc(S)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 2790140 BPZPSTOJADPKAP-IGCPIRJNSA-N 453.685 5.519 30 40 JKEB CCCCCCCCc1ccc(-c2ccc(-c3noc(-c4ccc(OC(F)F)cc4)n3)cc2)cc1 3208367 JNHZYRRKXMPUEN-UHFFFAOYSA-N 476.567 8.575 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(SC(F)F)cc2)N(C2CCCC2)C1=O)Nc1ccccc1F 3263138 JIUINSKPWYMBMH-DASRABTFSA-N 493.576 6.043 30 40 JKEB COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1ccc(C)cc1 4047791 WHTROGFVZUJNLK-WGOQTCKBSA-N 469.994 5.435 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 4066960 UIUNCPPPQSXNRA-FREGXXQWSA-N 477.604 6.354 30 40 JKEB CCOC(=O)c1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 8741535 WRKGYNSHOUAKIR-BDCRVHBXSA-N 473.554 5.028 30 40 JKEB Cc1ccc(S(=O)(=O)N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)c2ccccc2)cc1 8754559 XSTPEQXUVSKEDH-QHCPKHFHSA-N 498.604 5.001 30 40 JKEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820798 DLWDZAXJRSOAHT-NHDPSOOVSA-N 473.356 6.603 30 40 JKEB COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 8888186 UOJQOEARVSIAAS-KTUPQKOVSA-N 460.788 7.380 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@@H](C(=O)O)c3ccccc3)n2)c(OC)c1 9192528 DLPYNSKOACWFJF-HXUWFJFHSA-N 474.460 5.574 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccc(CC)cc1 9427232 NSKOTOKUPJMYGC-QFIPXVFZSA-N 481.021 5.804 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1 9951741 LFCBPPPYCUAZBW-GAJHUEQPSA-N 472.570 5.249 30 40 JKEB Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2cccc(Cl)c2)cc1 12960546 MACMXTJCKURBHM-JVCXMKTPSA-N 461.392 7.708 30 40 JKEB CCOc1ccc(Br)cc1/C=C1\S/C(=N\c2ccc(C)c(Cl)c2)NC1=O 15015731 LFIGBHXQMLELML-MFOYZWKCSA-N 451.773 5.701 30 40 JKEB O=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Cc3ccccc3Cl)cc(Cl)c2O)c(Cl)c1 16450148 JEJJQTLNMHOBFP-MZJWZYIUSA-N 492.790 6.773 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1Cl 19804636 NHMBBXZJQAFHBA-XMMPIXPASA-N 471.940 5.660 30 40 JKEB COc1cc(Cl)c(C)cc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O 20575930 UYJFIKTZFXKRDW-JAIQZWGSSA-N 492.981 5.344 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@H]12 27519688 LMUBYGYMRZCQLI-LVWJLTJNSA-N 483.527 5.852 30 40 JKEB CCCCC1CCC(c2nc(C#N)c(N/N=C/c3cccc(OCc4ccccc4)c3)o2)CC1 27562588 WYIJDKJLAHBCGG-NDZAJKAJSA-N 456.590 7.035 30 40 JKEB Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1C 33596685 DWNDXIPKJGBFMB-OCSSWDANSA-N 476.536 5.360 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 35147158 AQNYOZXEOFXOBJ-NDEPHWFRSA-N 499.607 5.957 30 40 JKEB COc1ccc(-c2cc(/C(=N/O)c3c(C)cc(C)c([N+](=O)[O-])c3C)c(=O)n(Cc3ccccc3)n2)cc1 66088680 PDVRCSRLKHEAJQ-BXVZCJGGSA-N 498.539 5.027 30 40 JKEB O=C(Nc1cccc(Cl)c1)O/N=c1/oc2cc3c(cc2c2c1CCC2)CCC1(CCCCC1)O3 70655956 ZTCSQLBBUKDWNP-QCWLDUFUSA-N 478.976 6.667 30 40 JKEB CCCCCC/C=C/C[C@H](CCCCCCCCCCC)OC(=O)[C@H](CC(C)C)NC=O 77292839 HLVOUCDABWAGAC-MKGGYCTOSA-N 451.736 7.897 30 40 JKEB in-vitro Cc1occc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1Cc1ccccc1 89544216 FIJCJWAAMCZQDW-UHFFFAOYSA-N 463.950 5.151 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 97997051 LNXYVRKONSXUKZ-ZGLCYIBRSA-N 498.701 6.407 30 40 JKEB O=S(=O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 98050258 WIAOFRAJPPTYEE-UHFFFAOYSA-N 494.656 5.810 30 40 JKEB CC[N+](CC)(CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 100744196 MFUCFIXJPGPRBR-RRCZESIQSA-N 462.695 5.359 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccs3)cc2)c1 102691307 RXCKQRVBAMJKKO-IUKMQXEJSA-N 485.561 5.850 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102802784 MJCAWNYYDCSLIU-SBXHHDGASA-N 456.542 5.010 30 40 JKEB CCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530476 VMTWRMKGUFWVFK-BQYQJAHWSA-N 480.255 7.887 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccccc2Cl)cc1 103854592 SEFGNIWNHSGWEQ-ZHHPLPSFSA-N 491.927 5.152 30 40 JKEB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)cc1 110703755 DEZGPUJLBNHTJG-JCMHNJIXSA-N 462.531 5.593 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 408560897 QQYOFLDQJLROQC-UHFFFAOYSA-N 497.649 6.062 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)S2)cc1 408756457 ZMPMKBXZBDLLTH-HAHDFKILSA-N 493.426 6.482 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408761039 GTZCBXYNRIDRFY-IMRQLAEWSA-N 468.622 6.757 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 408799608 HDLBETTUUQVENX-YUMHPJSZSA-N 455.023 6.105 30 40 JKEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)S1 408811963 MCFGIQMCTXHWMR-QRVIBDJDSA-N 472.639 6.106 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccc(C)cc1 408914068 SIMXSSMVBBCQOX-ZUTMNQQBSA-N 461.543 6.566 30 40 JKEB Clc1cc(/N=C/c2cc(Br)c(I)o2)ccc1Br 408953075 OGXAQDIIOXCSNN-FZSIALSZSA-N 489.332 5.813 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccccc3Cl)c2C(=O)NCc2ccco2)C1 409077100 DEQDZGAVHAQJHA-RYPKJOHWSA-N 455.023 6.826 30 40 JKEB CCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 409084874 QTUBPBHNHFOKQD-JCYYTGCGSA-N 483.420 7.591 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409096268 JJJWGRJVDJMWOK-CIAFOILYSA-N 492.424 6.756 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cn1 409105727 KEZMFJNTIVQZTJ-IPBVOBEMSA-N 475.268 5.760 30 40 JKEB CC(=O)Nc1ccccc1Sc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1[N+](=O)[O-] 409109664 IXOYJJLQYZTFSC-VULFUBBASA-N 476.583 6.267 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1OCC 409158317 KVXANXPAFZXHED-YBFXNURJSA-N 487.375 5.355 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409199424 DBJNZSTYEQXIKF-KVSWJAHQSA-N 483.222 8.337 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409246238 GVWYMSMKRXSZKD-UGPLWCJWSA-N 462.974 6.289 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409274121 BNZFLTWUWKDUKW-KRWDZBQOSA-N 467.997 6.166 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 409278058 CTZQNYAKLWLUIH-UHFFFAOYSA-N 478.571 6.469 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c[nH]c3ccccc23)cc1C(C)C 409290467 TVUILCYNUSJFRW-UHFFFAOYSA-N 464.569 6.258 30 40 JKEB CCOc1cc(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1C(C)C 409300007 TWIAICZSTCRRBA-UHFFFAOYSA-N 493.529 6.795 30 40 JKEB O=C(COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1)Nc1ccccc1F 409300993 ZFVMJUHLBGDZID-UHFFFAOYSA-N 498.558 5.483 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCc1ccc(Cl)cc1Cl 409347263 NLWQKKCOCURPNQ-UHFFFAOYSA-N 470.425 7.104 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(Cc2ccc3c(c2)OCO3)c2ccccc12 1531384731 LANUGXSGYPDFHL-VTNSRFBWSA-N 498.542 5.677 30 40 JKEB Fc1ccc(/C=N/c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1Oc1ccccc1 2173257 HONAWJOFZCIJDK-ZCTHSVRISA-N 467.931 7.875 30 40 JKEB CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 2275795 KVNCIODQLNZVJQ-GMQQYTKMSA-N 493.950 5.550 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nc2sc3c(c2c1=O)CCCC3 2373813 PCGUOASDDJTXSO-UHFFFAOYSA-N 490.448 5.016 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4O)nc3c2)c1O 3190938 PRCWRCKYGYGZLC-UVHMKAGCSA-N 489.325 6.581 30 40 JKEB C=CCc1ccc(Oc2nc3ccccc3nc2N(C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 3414903 NVYROYBKFNIOSJ-UHFFFAOYSA-N 475.570 5.293 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 3669051 BEARGERABTUAIU-XODNFHPESA-N 495.456 8.505 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 4470661 HTEXPSIJBUCMGW-XKZIYDEJSA-N 494.956 5.517 30 40 JKEB CCN1/C(=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C(C)(C)c2c1ccc1ccccc21 6147165 LQBSSZBHUIJHMV-NHFJDJAPSA-N 488.653 5.899 30 40 JKEB Clc1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)cc1 6473854 WAKGUYGRUHVALM-WPWMEQJKSA-N 473.968 5.965 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 8441163 CFBPSUREAQRGHV-UHFFFAOYSA-N 494.660 7.894 30 40 JKEB Fc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2c(F)cccc2Cl)cc1 8782029 HKOIZFBHWVZPPJ-LLRPYNQFSA-N 466.742 7.650 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)c2C#N)C1 8832426 WXDKJPIMNSCQCB-ZDUSSCGKSA-N 473.425 7.590 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8837114 UVRPTECKAJYWDH-RUZDIDTESA-N 498.604 6.520 30 40 JKEB C/C(=N\OCc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1OCC(F)(F)C(F)F 8873571 TVRMFTMEOITZKS-ORBVJSQLSA-N 458.761 5.974 30 40 JKEB COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c(OC)c1OC 9246763 QFERXTTZTIKPGK-SANMLTNESA-N 484.552 5.529 30 40 JKEB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1cn2ccccc2c1C#N 9497517 HOKFRIDLLQHXEA-UHFFFAOYSA-N 493.611 5.124 30 40 JKEB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727909 XOEZURKWWLZNHC-HNNXBMFYSA-N 463.632 5.466 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3cc(C(F)(F)F)ccc3Cl)cc2OC)cc1 12571642 OKCXKUWUZBRBEW-VFLNYLIXSA-N 492.881 6.179 30 40 JKEB CCOc1ccc([C@@H]2C3=C(Nc4ccc5ccccc5c42)[C@@H](C(=O)OC)C(C)(C)CC3=O)cc1 14945082 LOBGOMNJUKKIQM-OZXSUGGESA-N 455.554 5.838 30 40 JKEB COc1cccc(/C=N/Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)c1OC 16751371 NJZYWIVWXFDZNC-JFLMPSFJSA-N 476.533 5.665 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2sccc2C)OCO4)cc1OC 18199778 LHQYZKWSAFOBOI-IVCQMTBJSA-N 475.566 5.761 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Cl)c1OCc1ccccc1Cl 20763220 VSFYUZCVBVKYQL-MZJWZYIUSA-N 459.373 6.103 30 40 JKEB FC(F)(F)c1cnc(-c2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)c(Cl)c1 22996430 QWSFEMGZGKLTRO-HIUVJMHLSA-N 459.682 7.278 30 40 JKEB CC(C)(C)c1cc(/C=C2/S/C(=N/c3ccc(Br)cc3)NC2=O)cc(C(C)(C)C)c1O 33348071 PRUUKLCBMGIIFH-CPNJWEJPSA-N 487.463 6.641 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 33618414 MOXKTVMZSXNMTQ-CAFWEKHUSA-N 493.028 7.335 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl 59105871 MTXVXTITTHPPFH-SRZZPIQSSA-N 498.366 6.475 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4ccc(Br)cc4)NC3=O)o2)cc1 59137843 WGEFXIRVEGZFCT-PDGQHHTCSA-N 471.401 6.393 30 40 JKEB Cc1cc(C)c(C/C(=N\OCc2ccccc2)c2cc3cc(Br)ccc3o2)c(C)c1 68603867 JNWSRVTVPHJPNE-ZZIIXHQDSA-N 462.387 7.284 30 40 JKEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCOc3ccccc3)n2)cc1 94992849 YKSFJHHSBNRURS-UHFFFAOYSA-N 456.489 6.375 30 40 JKEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[P@@](C)(=O)OCC[N+](C)(C)C 100503954 SPIPRHMXBYMSQM-QYIHCVJCSA-N 463.664 5.494 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)ccc1OCC(C)C 102175535 AFRHQCDMEHZESC-NPJIAGGLSA-N 456.542 5.047 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2Cl)cc1 102862411 KROXEQSJRAEREW-MRJHHRETSA-N 495.387 6.538 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCOC)cc1 102875197 CIFQBEZDNKVWRC-ONQGDUAMSA-N 485.580 5.205 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 102948794 XJTYGPNOMZLVHZ-NRFANRHFSA-N 452.385 6.688 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(Br)cc2)cc1 104085951 OBFYFAJXLAJRDX-JBCNATCCSA-N 464.315 5.084 30 40 JKEB O=[N+]([O-])c1ccc(/C=N\c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 104226170 DOOCNXDBUMXAHV-GIBOGKFOSA-N 468.556 7.728 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)c3ccccc32)c1 408541725 FLRWMCRGJKMACY-MYYYXRDXSA-N 481.577 5.676 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1cccc(C)c1 408739010 RFZPVUFCTWIYNR-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(C)c3)c2-c2ccccc2)cc1 408739973 HEGJQSXSFVJSIQ-PPFNPFNJSA-N 484.599 8.047 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)C1=O 408881503 MOXMDYYVFNNGMJ-IWIPYMOSSA-N 458.533 5.727 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C3CCCCC3)C3=C2C(=O)CC(C)(C)C3)ccc1O 408883204 RXEFMOZBJBKBCK-UHFFFAOYSA-N 477.645 6.419 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br 408896797 LGQISCNROAOCSK-UHFFFAOYSA-N 482.418 5.434 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408898764 XKJXSQYXPHMEFF-JAIQZWGSSA-N 496.888 5.840 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1C#N 408902318 MYDYWPWAGPXAEX-PCLIKHOPSA-N 498.629 6.280 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc1 408929245 SMJMELQAIZREGO-LGMWSBOTSA-N 463.647 6.478 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC)c(OCC)c3)S2)cc1 408953012 NVXRLPKDIJULKO-CPNJWEJPSA-N 491.407 5.537 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(F)c3)o2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 409011621 NYSAUHBESAPDIF-QCQKYHKLSA-N 491.588 5.412 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1cccc2ccccc12 409061527 FBUGFYPMDQQVSA-RDRPBHBLSA-N 480.593 6.247 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)c(Br)c1 409086898 BSNLBIJVORIVNJ-KXVDBBMMSA-N 481.459 7.852 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccccc1 409097267 GFCYONQRXBSXCA-MZJWZYIUSA-N 459.424 6.037 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)sc2c1CCCC2 409182658 MTOZBBYZZDTIAR-UHFFFAOYSA-N 468.918 5.020 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)cc1 409214939 VIDXJQXNXAIMFY-WGOQTCKBSA-N 454.364 6.576 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(F)cc4)N(CC)C3=O)c2C)cc1 409235352 OWYSRFDQBJMFPJ-WHKVSDCVSA-N 475.633 7.200 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 409293963 MPDGQVJMHWUPRS-UHFFFAOYSA-N 477.145 5.916 30 40 JKEB CC[C@H](C)n1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409305884 OJUQYVHNTBWUEL-INIZCTEOSA-N 479.422 6.399 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409359854 NXMITSDGWKTTBH-SFHVURJKSA-N 498.052 5.265 30 40 JKEB NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(CCCc3ccccc3)C2=O)c2ccccc21 409386981 XXJVFRZPLBSQPE-MPXGMWJOSA-N 494.620 5.363 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(F)cc1 1531303837 UABXQBHCRYRYLA-CVKSISIWSA-N 467.342 5.314 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(C2CCCC2)c1C 1531325291 KGCAJBVMOUXBCV-NXYZXBHKSA-N 469.427 6.088 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1OCc1ccccc1F 1531385064 SDPLQVWKAIQKCF-OCSSWDANSA-N 494.482 5.572 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2038218779 XXCPTCZYFSRIGU-OZKSDDJTSA-N 468.722 7.386 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(C#N)cc3)n2)cc1 920521 TXEXNZCHNPMXLZ-UHFFFAOYSA-N 458.465 5.164 30 40 JKEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 2057113 IHEIRRWBLIQDGO-AREMUKBSSA-N 475.585 5.059 30 40 JKEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 2057114 IHEIRRWBLIQDGO-SANMLTNESA-N 475.585 5.059 30 40 JKEB N#Cc1c(NC(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)sc2c1CCCC2 2749731 XICSBHGKASCWNS-UHFFFAOYSA-N 487.610 5.210 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Cl)cc(Br)c2O)c1)c1ccccc1Cl 3140491 OYHAURJUYTXXTC-BHGWPJFGSA-N 464.146 6.464 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C)cc2)c1 3465306 YLVUGSRUICSRJR-UHFFFAOYSA-N 455.963 5.387 30 40 JKEB CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 4080336 CCNZIOUKGHPZEF-DFXYEROKSA-N 468.597 6.854 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Br)ccc2O)c1)c1cccc(Br)c1 6974415 DFFYOLSZGCBAGM-FSJBWODESA-N 474.152 5.920 30 40 JKEB CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 8413374 FGOTVVMDZWEIOF-SANMLTNESA-N 472.633 5.479 30 40 JKEB COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN(CC(C)C)CC(C)C)c3ccccc23)cc1OC 8430707 RTSQRIZVMPEGSS-CVJKAFSHSA-N 492.660 5.530 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)c1 8743859 UETLJCDFSSWJDK-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 8817930 QNHCTNDWLGXWTL-FQEVSTJZSA-N 464.905 5.872 30 40 JKEB C=CCN1C(=O)N(c2cccc3ccccc23)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)C1(C)C 8926067 UFCLRYFKSDUCRG-SANMLTNESA-N 480.568 6.449 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9185639 UCGLMKZJIDEXDL-JOCHJYFZSA-N 485.521 5.550 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCCC(=O)Nc1sc2c(c1C#N)CCCC2 9256013 DMKYBHPNALAILL-UHFFFAOYSA-N 493.658 5.284 30 40 JKEB COc1c(Br)cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1Br 9311185 LKPIMNALMIRDLS-SXGWCWSVSA-N 496.224 5.729 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1)c1cccc(Cl)c1 9553629 WBXSGASZZYDURC-FOKLQQMPSA-N 474.698 5.719 30 40 JKEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OCc1ccccc1 12348170 GKFWEZYPFFDBNC-SANMLTNESA-N 493.563 5.318 30 40 JKEB CCn1c2ccccc2c2cc([P@+](Nc3ccc(C)c(C)c3)(N3CCCC3)C(C)(C)C)ccc21 12584884 KBKBAMWZCMKGTE-UMSFTDKQSA-N 472.637 7.911 30 40 JKEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)n(Cc2cccs2)c1C 13114643 COBMUGTTXMIAQY-OAQYLSRUSA-N 475.643 5.472 30 40 JKEB C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccc(OCCCCCC)cc2)c(OC)c1 13942124 XKGVRGSWRJEUHY-VFCFBJKWSA-N 485.650 5.096 30 40 JKEB Cc1ccc(COc2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 14407966 WIDPJBQTVRWZSF-ITHFGJKNSA-N 498.582 5.800 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccc(F)c3)sc3c2CC[C@@H](C)C3)cc1 15945882 DRMCAGNNYUYBQQ-NEZLHVBRSA-N 464.562 6.192 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 18197877 QNQXZCUECVMLEE-CJAUYULYSA-N 455.945 6.385 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc1OC 18199967 MYWNWOQQDOIPQS-VKGTZQKMSA-N 469.537 5.699 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 18255040 LWDQFSSGUNSNSY-JAIQZWGSSA-N 452.923 5.547 30 40 JKEB Cc1c(OCc2ccc(Br)cc2)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O 28182618 SZSHKCJSCAQPOO-CFRMEGHHSA-N 474.354 6.444 30 40 JKEB CC(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 35671592 WBSJSXJONRRZPG-DEOSSOPVSA-N 480.996 5.387 30 40 JKEB CCN1CCN(c2oc(-c3ccc(COc4ccc(-c5ccccc5)cc4)o3)nc2C#N)CC1 39404154 KRJVMOXVUQBIPK-UHFFFAOYSA-N 454.530 5.194 30 40 JKEB O=C1/C(=C/c2ccccc2)CCC[C@@H]1[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 55103865 ITHYDABYXATOJU-DXMWYTBOSA-N 457.957 5.527 30 40 JKEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)S2)c1C 59249768 FLHWSJZBRABGGT-JJFYIABZSA-N 479.989 5.954 30 40 JKEB COc1cc(/C=C2/CCc3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 96766565 WXGZTOURBGSPQU-UYRXBGFRSA-N 481.470 5.944 30 40 JKEB FC(F)(F)[C@]1(F)OC(F)(F)[C@](F)(C(F)(F)F)OC(F)(F)[C@@](F)(C(F)(F)F)OC1(F)F 100041843 UEXDCEZOKVSKBM-XZIMBLGRSA-N 498.060 5.513 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 100044156 SYVYTZLRTMPUCD-UHFFFAOYSA-N 454.507 6.192 30 40 JKEB CCOC(=O)c1sc(N/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2C)c(C#N)c1C 100207797 OBUVAUZGBYJATF-JYRVWZFOSA-N 497.791 5.784 30 40 JKEB C=CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(Br)ccc21 100874323 CVUQRRFRXLDLSH-QOCHGBHMSA-N 463.809 6.261 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1 100921144 ZNXKBQSSTIHVPR-UNJZAIIMSA-N 453.673 7.388 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102368633 ZSTWTLZVWMVKNI-CJJGVWJISA-N 487.600 5.306 30 40 JKEB COC1=C(OC)C(=O)C(C/C=C(/C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O 104182781 KMBWCXAUPFWDKK-QBGPAECISA-N 460.699 7.735 30 40 JKEB C[C@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1c(F)c(F)cc(F)c1F 215719877 IDIUGKKTDUAHNM-WCJGGXHISA-N 467.875 6.161 30 40 JKEB C=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253589862 XVQMMBCGLUVWHV-SLNDNMRQSA-N 494.453 5.651 30 40 JKEB O=C(COc1c(Br)cc(/C=N\O)cc1Br)Nc1ccc(Cl)c(Cl)c1 408552552 QTBIQLIGXWCBIO-IOXNKQMXSA-N 496.970 5.344 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3n2C)cc(Br)c1OCc1ccccc1 408659787 PILHTTLVWIKRER-AFUMVMLFSA-N 465.351 5.369 30 40 JKEB Cc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N\OC(=O)c2ccc(Cl)cc2Cl)c(C)c1 408722103 DRKJBBGCVDRHAI-ROMGYVFFSA-N 457.313 6.322 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)S2)cc1Cl 408737993 HLTOYZYBPQLYSI-ZDLGFXPLSA-N 463.773 7.107 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2cc(C)c(C)c([N+](=O)[O-])c2)NC1=O 408809367 HLBBDVJUAYEEBL-UCQKPKSFSA-N 457.511 5.268 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408883172 RTJYAWNOHXHLJK-XYGWBWBKSA-N 474.582 5.873 30 40 JKEB CCCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1 408914654 VPIJQKDQFKEEAM-GRUKXCDCSA-N 455.536 5.325 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc1 408929243 SMJMELQAIZREGO-ITCVJFNYSA-N 463.647 6.478 30 40 JKEB Cc1c(Cl)cccc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 408976744 SYBCBTPSOFBTAV-LJAQVGFWSA-N 467.996 8.371 30 40 JKEB C#CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1C)CCCCCC2 409011540 GBSQQMZLZMIWTN-VUTHCHCSSA-N 456.611 6.730 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=N/c3ccc([N+](=O)[O-])cc3)cc2Cl)cc1 409059151 UKSFWHMPUOUMDE-FSJBWODESA-N 465.314 5.728 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CCCC)C2=O)cc(OCC)c1OCc1ccccc1C#N 409059953 SSVINJJKWNMLBG-JLPGSUDCSA-N 476.598 6.101 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Cl)ccc3OCc3ccccc3Cl)c2C#N)C1 409084020 WRQPQHINJGRFIN-HGNFZYRHSA-N 497.491 8.407 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OCc1ccccc1 409093577 ALLVGKLAWJWJTP-RPPGKUMJSA-N 490.394 5.555 30 40 JKEB CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(Cc3ccc(Br)cc3)c12 409144852 QEIAHCUHOKDRPV-UHFFFAOYSA-N 470.366 6.477 30 40 JKEB 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CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3C)c2C#N)C1 2083635 ZTHZGYDHQBQTSG-KRWDZBQOSA-N 459.055 6.920 30 40 JKEB CCCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)cnc21 2247391 IEBIOWKMZXTFEA-UHFFFAOYSA-N 474.008 6.357 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(SCC)cc2)SC1=S 2251822 XGQYBOPHYFSYJV-QNGOZBTKSA-N 463.653 6.039 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2407629 JLYPBSZOPHLJIR-OAQYLSRUSA-N 478.957 5.834 30 40 JKEB N#Cc1ccc(-c2ccc(OC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)cc2)cc1 2647134 NXANRHOAEISADB-HHHXNRCGSA-N 480.951 6.345 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c1 3302177 GAGADOVHCIGJSW-UHFFFAOYSA-N 482.536 5.732 30 40 JKEB C=CCN(C(=O)Cc1coc2cc(C)c(C(C)C)cc12)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 3345266 PILUMGWMRYICQJ-UHFFFAOYSA-N 475.570 6.658 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 3347163 ZADQCKFISOMMJY-UHFFFAOYSA-N 463.946 5.386 30 40 JKEB O=C1C=C2C(=N[C@]34CCCC[C@H]3[C@@H](c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 5940315 IXGQAFZANVLSEL-JIBXKPLWSA-N 468.600 6.913 30 40 JKEB Cc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(-c2ccccc2Cl)c1C#N 6444108 HQIJYRUOKWULNK-LJQANCHMSA-N 484.024 7.368 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H]1CC(=O)N(c2ccccc2)C1=O 8426183 RJIZDWDXJVDZEL-KRWDZBQOSA-N 459.474 5.125 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(F)cc3)ccc2C#N)sc2c1CCCC2 8451127 YKHKFOOIRQUVCJ-UHFFFAOYSA-N 495.601 5.607 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 8782022 NNNJJLNQQUWACO-HNBPTCDYSA-N 499.748 6.376 30 40 JKEB CC(C)Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 8882041 HWZMYIWVPMFPJL-UHFFFAOYSA-N 488.444 5.947 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(OC)cc3)sc2c1 8973832 KUOUBYSAXIBWCL-OAQYLSRUSA-N 476.510 5.080 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1 9122193 ATHKXCRWLSETKL-MUUNZHRXSA-N 499.607 5.751 30 40 JKEB CC(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1 9415323 XFMBKONZRDJMLU-HSZRJFAPSA-N 485.653 6.386 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 9994082 ZFUMFZYXNPALGU-MHZLTWQESA-N 496.607 6.031 30 40 JKEB C=C(C)CN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(Cl)c1 11022366 YBVUYDIQODZBFC-UHFFFAOYSA-N 456.999 5.113 30 40 JKEB COc1cc(/C=N\n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)ccc1OCc1ccccc1 12464225 WUBQVEQMKAFFSK-QRQIAZFYSA-N 472.614 6.375 30 40 JKEB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCCS/C1=N\c1ccccc1C(C)C 12541840 CDTKHEGVRATSPZ-SGEDCAFJSA-N 481.065 6.592 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ncc(C(F)(F)F)cc3Cl)cc2OC)cc1 12566242 SIPDTDIXGALTIB-IPBVOBEMSA-N 479.842 5.436 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1O 13549481 KURBZVGKTLKIMV-HSZRJFAPSA-N 459.546 5.104 30 40 JKEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)S2)cc1 16161865 DXQUUNBONXWFRZ-GOWBIRFASA-N 462.644 5.806 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccncc2)cc1OC 16699710 VZFSYZQNSALUBU-DEOSSOPVSA-N 490.943 5.087 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1C 16741740 PWIHELOYUVSKOD-HXUWFJFHSA-N 490.512 5.098 30 40 JKEB COc1ccc(/C(C)=N/OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 20160037 GQJFBUYEWAGTME-ZCTHSVRISA-N 465.509 5.873 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccs1 20437912 WYDQJZOMGTYJIK-RUZDIDTESA-N 490.625 5.247 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccn1 25181875 UCZIWIBWORFOKH-XMMPIXPASA-N 467.585 5.091 30 40 JKEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 32634606 DXNSUOMBJDYLHK-ORCCHTDZSA-N 493.050 5.232 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)c2c1 35165115 HXEPDWMHINKSPA-RUZDIDTESA-N 488.490 5.276 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 59193564 LUDWGFUBNODMJN-UHFFFAOYSA-N 478.972 6.446 30 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30 40 JKEB CCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N/c1ccc(F)cc1 409245556 VTULVVOHVQJLLU-GBHIVJGHSA-N 454.611 6.750 30 40 JKEB O=C(COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccccc1Cl 409263564 HRZPBPHZBYZCQY-UHFFFAOYSA-N 476.960 5.059 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Cl 409302226 IEWJVCCMVYFPNZ-UHFFFAOYSA-N 478.774 5.054 30 40 JKEB CCOc1cc(C)c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1C(C)C 409324692 UWLDTQAFXCPDCI-MRXNPFEDSA-N 484.438 6.385 30 40 JKEB C=CCN1C(=O)/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)SC1=S 409342179 COHFVJKMDFWQBH-YVLHZVERSA-N 457.939 5.602 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409343747 FGPPCLRAPFGQFY-DEOSSOPVSA-N 491.661 5.445 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1cccc(C)c1 409343764 IWOSXCHDTSOAQJ-UHFFFAOYSA-N 485.451 6.056 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(F)cc2)cc1OC 648462 KQPAHAVSQAUQBR-HRFSGMKKSA-N 493.575 5.404 30 40 JKEB Cc1nc(Oc2cccc(NC(=O)COc3ccc(Cl)cc3Cl)c2)c(C#N)c(C)c1Cl 1102672 KNHBNKPOTASORZ-UHFFFAOYSA-N 476.747 6.340 30 40 JKEB CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)C(C)C 1441115 IMDZVIOBXYBAIO-MUUNZHRXSA-N 455.554 6.473 30 40 JKEB N#Cc1c(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)nn(CCO)c1=O 1585097 UDPYJRCFUVCNSZ-UHFFFAOYSA-N 455.128 5.055 30 40 JKEB COc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OCc1ccccc1 2062491 YPNREMCFSMYSLW-WJOKGBTCSA-N 489.615 7.737 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2cccc(Cl)c2Cl)C(=O)N1c1ccccc1 2188169 MKKBZVJPNSYHSE-LUZUMDDWSA-N 453.394 7.419 30 40 JKEB CC1(C)Cc2c(sc(NC(=S)Nc3sc4c(c3C#N)CC(C)(C)OC4)c2C#N)CO1 2299334 XAZVDENNPDLLQG-UHFFFAOYSA-N 458.634 5.064 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3cccs3)c2c1=O 2886869 QONWWOGCYIUSCV-UHFFFAOYSA-N 457.577 5.242 30 40 JKEB Cc1c(Cl)cccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O 3235172 LQGAQHOFRPUVLD-UHFFFAOYSA-N 489.000 5.387 30 40 JKEB COC[C@H](C)NC(=O)C(C#N)(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1 3337989 ZJWWUEZGLRQBHN-HNNXBMFYSA-N 472.429 5.170 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)Nc1ccc(F)cc1 3663956 CZTTXRKZBVDESU-KBKYJPHKSA-N 490.412 7.224 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc4ccccc4c3)N(C3CCCCC3)C2=O)Sc2ccccc21 4065385 OGPWUTUOYLCPDI-GZCDXWOBSA-N 471.651 7.147 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccccc3C)n2)cc1 6246248 VDVAPBXRPHLUMN-OAQYLSRUSA-N 463.606 7.023 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)c(C#N)cc2C1 8412887 VSKLVEOQNXJYDN-QHCPKHFHSA-N 452.623 6.650 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4cccc5ccccc45)NC3=O)cc2)cc1 8820774 SVYUJLSRRKKAJH-ONUIUJJFSA-N 450.563 6.619 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(Cl)cc3)C4=O)c2c1 8917860 ACAYXSXMKDUCBK-MSXFZWOLSA-N 474.896 6.629 30 40 JKEB biogenic CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OC(C)(C)C)c3C)C2=O)c2cc(OC)ccc21 8993502 RDLIMSSFMLBJTB-FSJBWODESA-N 463.530 5.315 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(OC)cc1 9236825 MOJLGQKCXIBHQU-WRONEBCDSA-N 497.551 5.914 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)c2ccccc2Cl)NCCc2c[nH]c3ccc(Cl)cc23)n1 9971293 HEKQRLCWXVXCFH-UHFFFAOYSA-N 481.387 5.322 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 9985760 HQCZLNOZLWCISF-MZNJEOGPSA-N 467.587 5.166 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)cc1OC 14945052 XJJXASLCELWYKE-WTYVLRPYSA-N 462.549 6.210 30 40 JKEB CC1=CC(C)(C)N2C(=O)/C(=N\c3ccc(-c4nc5ccc(C)cc5s4)cc3)c3cc(C)cc1c32 16348735 ARWIVEMBNMEGDF-JVCXMKTPSA-N 463.606 7.243 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 16735526 PIFPMCNTPDRNDU-VWLOTQADSA-N 498.620 5.086 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)nc(O)c1[C@@H]2c1ccccc1 17242333 JGHPAEFMJZVYQZ-HXUWFJFHSA-N 488.569 5.583 30 40 JKEB Cc1noc(C)c1COc1ccc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 21248259 YWRPBNHDTBAGNV-UHFFFAOYSA-N 491.598 5.067 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCCCC#N 33601639 VHXVVKPWNIOQEM-JAIQZWGSSA-N 477.369 5.921 30 40 JKEB CCCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Cl 33733808 RNYVRETZXZGTJW-WAMJVRJTSA-N 477.029 7.554 30 40 JKEB COC(=O)c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)c1 59426318 WXDDVAIHNAUQRM-STKMKYKTSA-N 470.572 7.657 30 40 JKEB CCCCCCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)c2ccccc21 95666223 VBQATPVPZCAUCQ-DQRAZIAOSA-N 493.654 5.228 30 40 JKEB C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1OC 96114661 DPWUDMTXQXNJJE-RPLLCQBOSA-N 483.520 5.288 30 40 JKEB biogenic CCCCCCCCN1C(=O)/C(=C/c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S 97946670 HAQDSYMLZJYDFK-UZYVYHOESA-N 498.718 6.001 30 40 JKEB O=C1C[C@H](c2ccccc2)CC(NCc2ccccc2)=C1C(=O)Nc1cccc(C(F)(F)F)c1 100946990 NPDWJAPJPMRBHZ-HXUWFJFHSA-N 464.487 5.835 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC)C(=O)O)C2=O)cc1OC 101014558 RZPXKAFTGRXOJH-RWZYYMRUSA-N 479.664 5.889 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1OC 101014889 QLBDZPYKCRLWMD-WLVMFVESSA-N 465.637 5.499 30 40 JKEB CC(C)Oc1ccc(Br)cc1/C=C1/S/C(=N/c2ccccc2)N(c2ccccc2)C1=O 102377617 ZAINKZDLZHRJMC-VDQGFZQOSA-N 493.426 7.045 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 102528407 SQYKPFLCUYRONJ-CZNAVJSXSA-N 496.519 5.800 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1 102731498 VKLDMVOUGIVYDF-JBCNATCCSA-N 478.957 6.040 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102875988 CGLHVZYKRDVNFK-WOOAAIBNSA-N 469.722 5.124 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 102897389 TUQMNKGVQIPMTN-BBHOXHGRSA-N 498.560 5.255 30 40 JKEB O=S(=O)(Nc1nccs1)c1ccc(/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1 104127178 DSDRMJOMAMMMJE-YUMHPJSZSA-N 472.595 5.698 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 408595754 NIXVVQAHPFJQQS-UHFFFAOYSA-N 499.423 6.234 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccc(F)cc1 408597102 VUUUCKZKEBCCFY-CCVNUDIWSA-N 483.337 5.988 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(Cl)cc2Cl)cc1OCC 408609765 ORIBVCSTSPVQLG-UHFFFAOYSA-N 478.157 6.174 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704895 VGSZZMNEXPQBPW-SANMLTNESA-N 479.001 5.931 30 40 JKEB COc1ccc2ccccc2c1/C=N/c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 408729050 CEOZRKPNHNCRFO-MTDXEUNCSA-N 456.567 5.346 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OCC)c1OCc1ccc(Cl)cc1 408749912 JWSQPDOZPBISHZ-VYYCAZPPSA-N 466.925 5.795 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3Cl)S2)cc(C)c1Br 408762051 MPWJSSSRAKMMMA-NVNXTCNLSA-N 466.744 5.519 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C(C)C)c(OC)cc2C)S/C1=N\c1ccc(C(=O)OC)cc1 408906662 JOQJDQOYPIHOSP-IKMQVZDESA-N 452.576 5.538 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)c2ccccc12 408912668 QURCGRKBQHCEMQ-BVGVAWRYSA-N 460.555 5.649 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1OC 408915058 WUOSOQBXVFEHHY-UINIZAEWSA-N 450.604 6.339 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC)c(OCC)c2)C2=C1CCCC2=O 408927016 VEUQNOXGIBQHNP-UHFFFAOYSA-N 457.998 5.961 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(Br)c1O 408941352 PGDBTKFKSIBQPB-BXYIYPKISA-N 489.413 7.049 30 40 JKEB COc1cccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1OCc1cccc(C(=O)O)c1 408960940 JUOZCKNUGGCLIY-HYARGMPZSA-N 474.538 5.172 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)o1 408961891 PGJUGHNNFDQTEJ-AEGDKWBYSA-N 488.565 5.736 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O 409000487 YJOKNQSTJPMMRL-WQRHYEAKSA-N 490.375 5.010 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)O)cc1 409056277 BZHHDDRCYTXIEC-XHFTXJRRSA-N 477.498 5.485 30 40 JKEB Clc1ccc(COc2cccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)c2)cc1 409073138 PCYQQUXOFCQIRS-AJBULDERSA-N 463.968 7.522 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCC 409073190 VJNNOFDMILKECH-UHFFFAOYSA-N 478.629 6.613 30 40 JKEB Cc1ccc(Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)cc1 409095693 IEOKLSWWWRWVCB-XODNFHPESA-N 452.436 6.371 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl 409135060 PLHWYFIJMMIYEA-YBEGLDIGSA-N 465.745 5.059 30 40 JKEB CCOC(=O)COc1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 409171668 CFIPNZFPQYANKK-UXHLAJHPSA-N 450.494 6.178 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2O[C@@H](C)C(=O)O)cc1C(C)C 409287121 SJNXAAYAKCDALT-IBGZPJMESA-N 499.567 5.238 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409308532 XTTLRSCYBYJGAV-UHFFFAOYSA-N 494.595 5.652 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc(OC)c1OC 409330825 MESBHMXVVIUIRB-ODLFYWEKSA-N 461.992 5.500 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409350697 SLGWTHTZYNTEHS-UHFFFAOYSA-N 477.348 6.054 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cn(CC#N)c4ccccc34)C(=O)N2Cc2ccco2)cc1 409376449 AUSWCBUEJPPNMD-HOOGSHDOSA-N 468.538 5.571 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2)c1C 1531282335 OQAQMRBMYXJMIZ-CVKSISIWSA-N 463.379 5.401 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1OCc1cccc2ccccc12 1531383829 AEYZLUXJWDQDFD-QNKGDIEWSA-N 481.555 6.678 30 40 JKEB C=C(C)[C@@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037879105 STQADKZWMKFKCJ-JXKFMYIUSA-N 471.391 6.055 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 797902 ACLRDTYARXECRZ-DEOSSOPVSA-N 455.485 5.146 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1cc(Br)ccc1O 847514 UDWJDMMLGXFQOR-PZJWPPBQSA-N 450.332 5.197 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C/c4cccc(I)c4O)cc3O)oc2c1 3085015 NOSQRMOOLGISRV-FOKLQQMPSA-N 470.266 5.570 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC 3768806 UKFFMOVSLAFXES-CPNJWEJPSA-N 476.417 5.818 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 6015352 UXYPTPOYWWBDJW-QFIPXVFZSA-N 467.363 5.064 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)O 8454228 ULNOGPXKLLJDTC-RIGJFAHMSA-N 480.586 5.341 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 8821065 IDBPBLYCNBCWSV-VCHYOVAHSA-N 493.850 6.419 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9008816 VEFPVRVLUZWXPW-AREMUKBSSA-N 484.596 5.945 30 40 JKEB Clc1ccc(OCc2ccc(Cl)c(Cl)c2)c(/C=N/NCc2c(Cl)cccc2Cl)c1 9196835 PJPCKOGMZSGVSA-YPXUMCKCSA-N 488.629 7.656 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1 9300306 XYQBTTPRQOWRMS-UVDDSOTQSA-N 496.607 6.323 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc21 9547798 DNSFVHYYRCKRFL-UYOCIXKTSA-N 489.738 6.709 30 40 JKEB CC(C)c1ccc2oc(=O)cc(CSc3nc4c(c(C(F)(F)F)c3C#N)CCCC4)c2c1 11865307 HRIJIYFUQJBWAF-UHFFFAOYSA-N 458.505 6.373 30 40 JKEB biogenic CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccccc1OC 12652439 CPBMROYYKZBPEP-DNOBIOAJSA-N 471.557 5.782 30 40 JKEB COCC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1/N=C/c1ccc(O)c(OC)c1 12659504 ZIFGCIOCPKYQKD-PTIUEAJZSA-N 465.619 5.408 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc2ccccc12 14117929 SCWIKSOAOFMFKW-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB CCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1 16609897 XMSYNZDKJKDZNA-VULFUBBASA-N 471.782 6.498 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 16805773 LYMICHHYFRHBKV-AREMUKBSSA-N 485.536 5.268 30 40 JKEB COc1cccc(N/C(S)=C(/C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2cccc3ccccc32)c1 16911522 UABDHVAZNKQYFH-UHFFFAOYSA-O 458.519 5.095 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1 19938351 JVBXMPUJRQNPEW-AREMUKBSSA-N 478.633 5.519 30 40 JKEB COc1cc(/C=C/C(=O)c2c(C)nc3ccc(C)cc3c2-c2ccccc2)cc(OC)c1OC 32929389 MFXLQNCVBIVDGO-WYMLVPIESA-N 453.538 6.441 30 40 JKEB CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1cccc(C(=O)O)c1 35669538 GFOYKSLMZZGEEV-SXVACTGTSA-N 473.337 6.185 30 40 JKEB CCOc1ccccc1/N=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 59427595 DPKXOVJGCKGACS-JDCMOKTRSA-N 487.559 7.869 30 40 JKEB CCCOc1ccc(C(F)(F)F)cc1/N=C/c1cc(Br)cc(Br)c1O 59475453 SCBSQLJIIABRHQ-NUGSKGIGSA-N 481.106 6.475 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1 59506161 OHQUVXOAYGSEAL-VHPZECMTSA-N 473.576 7.223 30 40 JKEB CCOC(=O)CC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 100366472 JKJGEDWLVPLFJQ-VEPPPDEHSA-N 498.660 5.392 30 40 JKEB COc1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c1 100369572 KOSVHHGFLNNESU-NJZRLIGZSA-N 473.532 7.479 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2CC)cc1 100545928 MWCKLXDLUNVDKA-JTGNMPLRSA-N 474.007 5.511 30 40 JKEB COc1c2c(cc3c1[C@H](C#C[C@@]1(C)CC[C@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 100746692 DVCAFCGULOZKGX-XWQNRLGRSA-N 490.620 5.199 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102520263 KQNBYINPMISPGC-UUALVTFQSA-N 484.596 5.609 30 40 JKEB N#CC(C#N)[C@H](C1=C(O)[C@H](c2ccccc2)C(=S)[C@H](c2ccccc2)C1=O)c1ccc(Cl)cc1 102669819 JHLGZEJHQPOMRM-TZRRMPRUSA-N 482.992 6.419 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102860092 NPOBVZPXEWTCDK-KQAPWQHSSA-N 496.632 6.837 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102876035 BZEVNNFCKFMRSS-NSOCNUKWSA-N 499.563 5.039 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102928816 WOQNSQNRKHKGOS-MOBKVPTQSA-N 492.503 5.600 30 40 JKEB CCCCCCCCCCCC[N+](C)(C)Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 104056701 PCGJSLBZBAEUGC-UHFFFAOYSA-N 476.767 9.451 30 40 JKEB CC(=O)O/N=C(/C)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C 118918370 FVBBCEGWZXAGFB-ZZACEBPJSA-N 491.628 5.861 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4ccc(Br)cc4)NC3=O)cc2[C@@H](C)CC1(C)C 223579283 RSQQKLKQXVKOFY-GLFIFPSUSA-N 498.490 6.761 30 40 JKEB C=CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)csc1=NS(=O)(=O)c1ccc(C)cc1 245241613 KWKYKCXRDADYPH-UHFFFAOYSA-N 490.606 5.220 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc(OC)c1OC 408723441 UWDJZIGTEQHNRD-CVKSISIWSA-N 475.526 6.162 30 40 JKEB COc1ccc2c(c1)OCc1sc(/N=C/c3ccc(OCc4ccccc4Cl)cc3)nc1-2 408723569 WQEHEXIWRSLBSC-UVHMKAGCSA-N 462.958 6.694 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc(Br)c1O 408750023 WIZLUGCRGFSOSD-VIZOYTHASA-N 488.190 5.752 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)S2)cc1 408764376 MPFCMRLYFJRBGK-BKUYFWCQSA-N 470.425 6.855 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1CC=C 408850649 QGIJBGAIHAVPGV-DEDYPNTBSA-N 495.373 5.026 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2cc(Br)cc(Cl)c2O)sc2c1CCCC2 408852178 JBSSACQFCAFRLO-MRUKODCESA-N 493.810 6.022 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1OCC 408909373 CQLIBQSDZZWALU-GFYHBDFCSA-N 486.637 6.639 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408930708 BADAQTBSUNBXEP-WGOQTCKBSA-N 496.361 5.524 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1OC 408937787 JUZHYRMHFIVFOP-HZUBOICTSA-N 473.016 7.715 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1 408953442 POSLEWXAMGEKTQ-NDENLUEZSA-N 468.918 5.589 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c1C 408961304 RFKSKTXYSOSWEL-NNEUGSMJSA-N 495.648 7.362 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)c2C)cc1 408965948 XWOVTTLFJFAWDI-KOEQRZSOSA-N 459.615 6.337 30 40 JKEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1sc2c(c1C(=O)NCc1ccccc1)CCCC2 409024098 VHDNRTJIAPGWJX-QHFGQAMDSA-N 470.598 5.298 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccc(C)cc1 409040988 ZLVCVPLRZKUEKB-BMWVXGTQSA-N 472.788 5.950 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 409042351 MMYYXPIMNGCXTE-UHFFFAOYSA-N 472.412 5.979 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccc(C(=O)O)cc1 409045663 HAZQRNOOTZCLSQ-UHFFFAOYSA-N 499.607 5.937 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OCc1ccccc1 409069287 CJEYXSLUGMKFHO-UHFFFAOYSA-N 483.608 6.046 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)S/C1=N/c1ccc(Cl)cc1 409078343 HMANXZWZGARGLR-SXVBQMOPSA-N 488.993 5.305 30 40 JKEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OC)c1OCc1ccc(Cl)cc1Cl 409112848 LZIMFPMFNDUSDI-UHFFFAOYSA-N 458.385 6.930 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409188302 GBMIXGJURKQAIZ-YBFXNURJSA-N 492.778 5.754 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409212051 LPDSFCGOVYNAAK-MFKUBSTISA-N 488.403 5.983 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1cccc2ccccc12 409215955 CLTGQZKPIXMWNZ-WKULSOCRSA-N 494.816 7.902 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc(Br)cc1 409227110 OWYORRDOHJTVFP-DEDYPNTBSA-N 485.378 5.068 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc(Br)c1O 409308403 XLIDZRMASBNVGS-UHFFFAOYSA-N 460.759 5.448 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(F)c(N2CCCC2)cc1C 409320599 CBTXCHZBIPAQQX-HNNXBMFYSA-N 485.401 5.602 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2Cl)cc1OC 678937 OVOWDFHDMRVDDJ-HFJWLAOPSA-N 496.003 5.670 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1OC 729665 CFZKWFHFGHRPIT-JMQGSBJISA-N 474.988 6.727 30 40 JKEB Cc1nn(-c2ncc(-c3ccc(Br)cc3)s2)c(O)c1[C@H](c1ccccc1)C(C#N)C#N 827873 OWUAQKDAFQOUGI-OAQYLSRUSA-N 490.386 5.568 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccs2)cc1 1411058 DPUUNZQEPYEOOV-XMMPIXPASA-N 472.566 5.449 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(OC)cc3)sc2c1 1450646 DPFKOISOUSMLLE-QFIPXVFZSA-N 474.538 5.552 30 40 JKEB Cc1ccccc1-n1c(-c2ccccc2)cs/c1=N/N=C1\CSC(=O)N1Cc1ccccc1 1585217 HWYOVDSRJRHRDX-KNCIMYNLSA-N 470.623 6.097 30 40 JKEB COc1ccc(-c2c(C#N)c(SCc3ccccc3C)nc(C)c2C(=O)Nc2ccccc2)cc1 2030840 PQORIDPXPUINID-UHFFFAOYSA-N 479.605 6.790 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 2057971 ZCLMLLJGGQCWRU-XJFCNFDWSA-N 491.631 7.077 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc2ccccc12 2077176 HBIVDXSEDMWFPR-OVVQPSECSA-N 460.555 5.130 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nc2scc(-c3ccccc3)c2c1=O 2679456 WVXCRTQCZWXEHP-UHFFFAOYSA-N 483.618 6.195 30 40 JKEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(Cl)cc1C 2792224 ZCZOZYNSSCNCJS-YSURURNPSA-N 452.914 5.369 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1ccccc1Cl)C(F)(F)F 3627891 UOTTXZZNNNYTAP-HSZRJFAPSA-N 494.872 5.200 30 40 JKEB O=C1/C(=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 3668758 AJZXURZIUBKOGI-TXLBOVLDSA-N 491.399 8.062 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2c(F)cccc2Cl)c1C#N 6246067 YGGRTHDONMDLKW-UHFFFAOYSA-N 474.988 7.689 30 40 JKEB COC(=O)C1=C(SCc2cccc(C)c2)SC(=C2C(=O)CC(c3ccccc3)CC2=O)S1 8453545 IXUVOPGVIGHESE-UHFFFAOYSA-N 482.648 5.978 30 40 JKEB C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9301844 UZVGSUKCLHEXHY-AOYPEHQESA-N 491.385 6.265 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9374712 ABLKEWYAUGVGFC-MMTVBGGISA-N 495.575 5.396 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccc(Cl)cc1 9427228 IVHGBZOWXXHVNS-HXUWFJFHSA-N 452.967 5.242 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccccc2)cc1 9506907 GAIVEANIWYQEDR-DEOSSOPVSA-N 484.577 6.040 30 40 JKEB CC[C@H](C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O 9507695 UCJQXBUUNBUIFJ-HNNXBMFYSA-N 466.632 5.300 30 40 JKEB Cc1sc(N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc1-c1ccccc1 9668259 AJHZYMGWOJEAMX-MZJWZYIUSA-N 482.392 7.091 30 40 JKEB O=C(CN1C(=C2C(=O)c3ccccc3C2=O)C=C(O)c2ccccc21)Nc1ccc(Cl)c(Cl)c1 9972209 QFVDYTKEBWQBEB-UHFFFAOYSA-N 491.330 5.684 30 40 JKEB O=C1/C(=N\Nc2nc3ccccc3s2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 12275706 NOQXFOXNYJAOFY-SLMZUGIISA-N 480.578 5.639 30 40 JKEB O=C1Nc2ccccc2/C1=N\n1c(-c2ccc(C3CCCCC3)cc2)cs/c1=N\Cc1ccccc1 12564091 QNWDQUWAVOZCLJ-KTMFPKCZSA-N 492.648 6.570 30 40 JKEB CC(=O)N(c1nc(/C=C2\S/C(=N\c3c(C)cccc3C)NC2=O)cs1)c1ccccc1F 13038390 PCDIJTGTYKQVNF-ODLFYWEKSA-N 466.563 5.475 30 40 JKEB CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 14402582 HRKAKLZPOBEHDX-BIPTWJSYSA-N 465.497 5.084 30 40 JKEB CCOc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1O 14945060 OHMINKLZHXELRD-WTYVLRPYSA-N 462.549 6.297 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16731172 UQOTXSMSLBTWHE-RUZDIDTESA-N 490.531 5.187 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 20326939 YJWVZONOVANKRO-NIYFSFCBSA-N 476.617 5.054 30 40 JKEB Cc1nc(CSc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cs1 22418459 CDYPVXPTPWRYFN-ZDUSSCGKSA-N 471.991 5.453 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(Cl)cc3)cnn1[C@@H]2c1ccccc1Cl 44858979 CWXCUARECNKLHB-JOCHJYFZSA-N 481.383 6.100 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(Cl)cc2)cc1 44859044 IERFQRMHUZFUNE-QHCPKHFHSA-N 462.937 5.210 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2c1CCCC2 58826693 IVVGVKHHZRLBQH-NUJZUDFISA-N 499.419 7.467 30 40 JKEB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccccc1C#N 59186112 DXAPVIRTGVVZNB-NHDPSOOVSA-N 464.443 6.047 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1cccc(Cl)c1 59194452 WUUXPGFETARWBT-AFUMVMLFSA-N 451.935 6.014 30 40 JKEB CCCCCCCCCCC[C@@H]1C[C@@H](OC(=O)[C@H](CC(C)C)NC=O)[C@H](CCCCCC)C(=O)O1 77292836 IYWNIYFHQZQPBP-LGTXBLIGSA-N 495.745 6.882 30 40 JKEB in-vitro CC(C)c1nc(C[N+]2(Cc3csc(C(C)C)n3)CCCN(c3ncccc3C#N)CC2)cs1 95469477 GHBHPHUOFUVORB-UHFFFAOYSA-N 481.715 5.540 30 40 JKEB CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1OC)CC[C@H](C(C)(C)C)C2 101892898 JPRPJHQCNPRUGF-PJLCQNFYSA-N 490.669 7.309 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 102522896 DSBFULUFIXSZFM-IUKMQXEJSA-N 470.569 5.318 30 40 JKEB C/C(=N/[N+](C)(C)C)[C@@H](c1ccccc1)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 104275589 FYJGGEBTIOIPKI-JRRIOPCHSA-N 457.641 7.415 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C(F)(F)F)cn1 215713439 WUZJUYVTTJVBCK-UHFFFAOYSA-N 482.409 5.784 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260567788 MQYGAMFNZBGHFL-XLMOQGBUSA-N 477.674 6.358 30 40 JKEB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(-c3ccccc3C#N)o2)C(=O)O)n[nH]1 408631424 IQSZOXOISHXBAX-JAIQZWGSSA-N 478.917 5.483 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)S2)c(C)c1 408763870 KYWODPVLUNGYBN-MFKUBSTISA-N 480.593 5.788 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C)c1 408775899 WFPPZCMIFSMAEW-LFVJCYFKSA-N 486.955 5.622 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cccc4ccccc34)NC2=O)cc1OCC 408829662 XHQGKYZXTIDJME-JCMHNJIXSA-N 462.958 5.796 30 40 JKEB CCc1nnc(S)n1/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 408861285 PUZUEEUCFXTXMA-ZMOGYAJESA-N 467.392 5.506 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1ccc(C)cc1 408905609 BPDQDBHAFUAGGL-JCYYTGCGSA-N 450.648 6.920 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc1OCC 409014883 QNNBHWOJMHEGSO-NGIYOEEDSA-N 495.826 6.134 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1c(OCc2cccc(Cl)c2)ccc2ccccc12 409030529 DTAGZJQKTWQVIH-KNBZMSCYSA-N 478.795 6.786 30 40 JKEB Cc1c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc2n1Cc1ccc(Cl)cc1 409048468 OSUSWKMVPPXREJ-DANHRZQXSA-N 465.800 6.365 30 40 JKEB CCOc1ccc(/N=C2/S[C@H](Cc3cc(OC)c(OCC)cc3Cl)C(=O)N2CC)cc1 409148019 XTNHMMMYGRBSHK-CQGYNDIISA-N 462.999 5.340 30 40 JKEB CCc1ccc(/N=C/c2c(OCC(=O)Nc3ccc(C)c(Cl)c3)ccc3ccccc23)cc1 409210861 LTBZMMKQCGXGHS-OCSSWDANSA-N 456.973 7.132 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409235384 OXLZPZUOQHDVGB-XQNSMLJCSA-N 451.588 6.148 30 40 JKEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2c[nH]nc2-c2ccc(Cl)cc2)n1 585294681 TXWPGJUTEUBSCX-DEOSSOPVSA-N 484.995 5.566 30 40 JKEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1Cc1ccccc1 1531099576 AWKJWNFOLASEMT-MBTHVWNTSA-N 491.433 5.805 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(C)c1C 1531264929 OBSNNZVLOMOCFM-JVWAILMASA-N 481.438 5.601 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037875599 VNBYQIRFLMDAER-OLWVPUELSA-N 465.373 6.291 30 40 JKEB C=C(C)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2281901 YYNBAQCTUAYDFA-UHFFFAOYSA-N 482.653 6.282 30 40 JKEB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nnc2-c2cccnc2)c(C)c1 2623797 WGKDMOJVHBFDCG-UHFFFAOYSA-N 474.977 5.202 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2)cc1 6246110 OLIWCWKDZNASKE-QFIPXVFZSA-N 477.633 7.332 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 6246552 SXBDMKFDIHIORX-JOCHJYFZSA-N 477.633 7.332 30 40 JKEB CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccc1I)Nc1cc3ccccc3cc12 8400049 HLUHYBTWLBXVAX-DEOSSOPVSA-N 479.361 6.754 30 40 JKEB CC[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N[C@@H](C)c1ccccc1 8416651 GXROUVJVOPFJKS-LIRRHRJNSA-N 475.561 6.449 30 40 JKEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/C=C/c3ccccc3)N(c3ccc(O)cc3)C2=O)cc1 8741860 ISHQMWBPHNBBJL-IJKLTCCDSA-N 484.581 5.233 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8985432 MGYYHCYHNPPXJH-QHCPKHFHSA-N 472.541 6.342 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccc(C(=O)OC)cc4)ccc3C2=O)c2cc(OC)ccc21 8990229 PNCKTMXSIZJKDC-UVHMKAGCSA-N 483.520 5.652 30 40 JKEB CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 8994374 OIOLMYUCTHFRKR-VWLOTQADSA-N 471.428 7.183 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9123781 JPTIBPJAVQXKAX-OYHNWAKOSA-N 474.582 5.547 30 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30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccc(C)c(C)c2)SC1=S 13942695 ONRDETTVYRJVLO-NDENLUEZSA-N 494.465 6.455 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccc(C(F)(F)F)cc31)CCCC2 15276958 QGHDPDCUZWDSBQ-UHFFFAOYSA-N 497.567 6.772 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(OC)cc2)c1 16752021 GUNZMSQXPGNNQN-AREMUKBSSA-N 467.521 5.733 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2sccc2C)OCO4)cc1OC 18199775 LHQYZKWSAFOBOI-LMKMVOKYSA-N 475.566 5.761 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)c2C#N)C1 22569419 YXWPFNWGTVRMMX-INIZCTEOSA-N 461.612 5.450 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S1 27344964 ISHAHNABRRYVIE-XKZIYDEJSA-N 477.973 5.558 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(F)cc4)c3C)C2=O)c2cc(OC)ccc21 28182603 QPHGUKFIESMSRX-ZMFRSBBQSA-N 457.501 6.313 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccc(OC)cc1 59193858 GREIBWFZMCSCFJ-OGLMXYFKSA-N 487.581 6.191 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccc(C)cc1 59193863 VNRJLJKNPZMJLV-OGLMXYFKSA-N 471.582 6.491 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccc(Cl)cc4)NC3=O)o2)cc1 59398723 MNFLQTLLHPQNDP-MOSHPQCFSA-N 452.919 5.668 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 66091519 QZCFCGNCEJPVQV-DEOSSOPVSA-N 459.546 5.454 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCCC)C(=O)O)C2=O)cc1 101014809 WONHOEKFUCEYPC-HKRCYGBASA-N 463.665 6.271 30 40 JKEB O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102590310 WJBGPVGJCZHPLQ-YDJIHCHBSA-N 468.734 5.729 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102877632 DGGLKTPINJVCLY-BFLOGMOSSA-N 469.537 5.031 30 40 JKEB Oc1nc2cc(Cl)ccc2nc1/C(=N/Nc1ccccc1)[C@H](O)c1ccc(Cl)c(Cl)c1 104296371 PMLAZFNALDRGOH-XCTRCNQVSA-N 473.747 5.845 30 40 JKEB COc1ccc(C(=N/Nc2ccccc2)/C(=N\Nc2ccccc2)c2ccc(OC)cc2)cc1 104344770 OOLDGFBZCQRYGL-YDWWYXFJSA-N 450.542 6.036 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 107869898 INLFYQQKXSJALL-ZCTHSVRISA-N 488.547 5.272 30 40 JKEB C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC 408573130 SPRULHVVUWMXGC-LJQANCHMSA-N 478.933 5.052 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1OCC 408814770 WFGNBNHOIFMYNF-VEILYXNESA-N 466.647 6.404 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)c2ccccc21 408819123 WTNPZGQHPXYDHI-UHFFFAOYSA-N 453.522 5.463 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)cc1 408851954 OFFQBCZGJKOPSH-BRHJTBNZSA-N 474.651 7.676 30 40 JKEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1cccc2ccccc12 408879976 ICBCSCAGSIMXIA-LQKURTRISA-N 495.000 5.702 30 40 JKEB Cc1ccc(COc2ccccc2C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 408899532 UUCNUZLGPKLHPH-UHFFFAOYSA-N 469.625 6.547 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N\c1ccc(C)cc1 408910600 HDSNTGMVWDCFDW-ANPMGERTSA-N 474.582 6.444 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3/S/C(=N/Cc4ccccc4)N(Cc4ccccc4)C3=O)c2C)c1 408985612 NXPLJSMXKLNYAK-YOGHIURESA-N 491.660 7.075 30 40 JKEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc1 409010594 CLJUQNUKWVXGQV-UYLZVCPASA-N 478.843 6.183 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O 409073424 MYIUMQNRVXKIQD-WOJGMQOQSA-N 495.313 5.232 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(Sc4nc5ccccc5[nH]4)o3)c2C#N)C1 409083540 VGDAZKSVAWXHCQ-FYDYWCEBSA-N 460.628 7.142 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3c(CC)cccc23)C1=O 409130317 LHRGDCQXRHXRMD-NHDPSOOVSA-N 471.409 6.781 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 409199628 CEFNQCCBAHUUQA-WYMPLXKRSA-N 459.727 6.649 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1C(C)C 409199672 CNNXWLSMVKFISP-VRPAEGBYSA-N 467.638 6.932 30 40 JKEB Clc1cccc(COc2ccc(Br)cc2/C=N/c2ccc(Oc3ccccc3)cc2)c1 409212358 PFZJUIIAYXLFAF-STBIYBPSSA-N 492.800 8.224 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3C)o2)S/C1=N/c1ccc(OC)cc1 409236454 GNYAELOWHCNBMP-VBJFXANNSA-N 452.963 6.541 30 40 JKEB Cc1cccc(COc2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2)c1 409284948 MKLQUCBKYAOEPZ-UHFFFAOYSA-N 485.543 6.579 30 40 JKEB N=C1S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[C@H]1c1nccs1 409333817 DALGQKOVBMNGKL-VGQPPMBJSA-N 471.401 5.902 30 40 JKEB C=CCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409388028 JZEPOBCDLLCGAJ-DOCXRBACSA-N 497.664 6.805 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037875220 LYJHRUFQQZIXCQ-XTMHLJAPSA-N 493.427 7.072 30 40 JKEB CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1 1030255 ULKQQMFFQWCDKA-ZVHZXABRSA-N 464.323 5.489 30 40 JKEB C=C(C)Cn1c(SCc2ccc(C)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1745691 SXNDTPSQXQRGER-UHFFFAOYSA-N 456.655 6.845 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1)c1ccccc1Cl 1947768 VYSPEOPEGMNWGL-STBIYBPSSA-N 485.927 6.548 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(Cl)c1 2426089 RKRHBTUXSCUFDK-UHFFFAOYSA-N 459.981 6.216 30 40 JKEB Cc1sc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(C#N)c1C 2742305 NIMOOZOCSSYLLZ-UHFFFAOYSA-N 452.366 7.011 30 40 JKEB CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 4636955 PKKHMCPDQSLQQU-ZTOMLWHTSA-N 495.598 5.892 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3nnc(-c4ccccc4)o3)n2)cc1 6157051 YCUPAAFWRBCOBU-UHFFFAOYSA-N 476.561 6.638 30 40 JKEB COc1cc(OCc2ccccc2)ccc1C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 8438839 QEVLPBMXBCAMNQ-XMHGGMMESA-N 450.534 6.749 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 8738078 MCDLRTHJINZZBH-VWLOTQADSA-N 464.606 5.012 30 40 JKEB Fc1cccc(Cl)c1CO/N=C/c1cc2ccccc2nc1SCc1ccc(Cl)cc1 8873135 IFFBKEWKNKNDLF-XODNFHPESA-N 471.384 7.524 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8920654 YHPJXIKAEWSTOV-JOCHJYFZSA-N 476.598 6.011 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(OC)cc3)sc2c1 9271146 ZHOYOLQPWSMHLD-QHCPKHFHSA-N 486.549 5.487 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2cc(Cl)ccc2o1 9328639 DHIZLRCNRIBICB-LBPRGKRZSA-N 459.984 5.415 30 40 JKEB COc1cc(/C=N/n2c(-c3ccc(Br)s3)cs/c2=N\C(C)C)cc(OC)c1OC 12566430 SHNWMRNIFKPUAZ-NJMQAVEDSA-N 496.452 5.258 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1O 13563264 FWBZAXBIOGOXHJ-WBUAKJRLSA-N 481.371 5.972 30 40 JKEB O=C(/C=C/Sc1c(Cl)c(Cl)nc(Cl)c1Cl)c1ccc(Br)cc1 16400592 SKYPIIKZGDBLOT-AATRIKPKSA-N 457.991 6.946 30 40 JKEB CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4cc5ccccc5cc4c3)cc2)cc1 16638600 HOZISIWHSAVKOS-PPFNPFNJSA-N 487.599 8.532 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1 16732506 YZASAXIFMNWWTL-AREMUKBSSA-N 476.617 5.295 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(Cl)cc1 16788855 HUROZXOGBLANSE-UHFFFAOYSA-N 491.041 6.706 30 40 JKEB COc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1Br 19850611 GMMZPPYWOZIPTQ-WPWMEQJKSA-N 462.391 5.179 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)C)cc1 20219856 KTQCOAKRKXRIRI-RUZDIDTESA-N 490.600 5.485 30 40 JKEB CCCCCOc1ccc(/C=N\c2ccc(/N=C\c3ccc(OCCCCC)cc3)cc2)cc1 25693190 RYUJOFVIJPUISY-PUHRYQSPSA-N 456.630 8.326 30 40 JKEB Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 33435814 NMXFNMZPKIWXQX-QDHXDVMYSA-N 459.678 6.124 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3cccc([N+](=O)[O-])c3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 59463792 ILTSQNZTOHKACN-AFUMVMLFSA-N 458.499 6.661 30 40 JKEB Cc1ccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1 59484190 SUMUJFZZNSLPIK-UHFFFAOYSA-N 483.608 6.187 30 40 JKEB COc1ccc([C@@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1 102945641 XGBRDDNQLODXJU-BFDKZUKCSA-N 469.573 6.190 30 40 JKEB CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2sc(SC)nc2c1 104140454 NCIHCVIQIAJHSM-UHFFFAOYSA-N 484.797 7.778 30 40 JKEB CCCCCCCCCCC[N+](C)(C)CC(O)C[N+](C)(C)CCCCCCCCCCC 104205409 BETHEJGFBCOMLZ-UHFFFAOYSA-N 456.844 7.562 30 40 JKEB Oc1c2ccc(/N=C\c3ccccc3)cc2nc(/C=C\c2ccccc2)[n+]1/N=C/c1ccccc1 104250029 YHFTXWMWQBTWMQ-OEDSZERLSA-O 455.541 6.031 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(OC)cc1 104364873 QYUSWYUNGYPLBC-OLFWJLLRSA-N 461.760 7.755 30 40 JKEB CCCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257551964 UDSFVOAUHKGBEK-LVEMECQLSA-N 456.711 7.961 30 40 JKEB C#CCOc1c(Cl)cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1OC 408635194 XXSCLVHKESKBKK-BOPFTXTBSA-N 476.341 5.017 30 40 JKEB COc1ccc(C(=O)/C=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 408652003 CXZFJFHHHBVGMX-XCVCLJGOSA-N 477.771 7.139 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3Cl)c2-c2ccccc2)cc1 408733678 ZLMQKWYBJMUXBV-QNKGDIEWSA-N 490.990 8.002 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(O)cc3)c2-c2ccccc2)cc1 408741935 SUKIDDHMRYAASV-STKMKYKTSA-N 486.571 7.444 30 40 JKEB CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c2ccccc12 408757149 XMPQAYVESJDDLG-BKUYFWCQSA-N 481.415 6.509 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F 408782955 IZVRYEMVQYJWOS-PXLXIMEGSA-N 490.918 5.453 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408851784 NZUMGUBZCUXUCU-FUESEYDTSA-N 462.615 6.443 30 40 JKEB CC(C)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408855167 CWHKKBRQLQUDEW-QRFOUALESA-N 498.692 8.057 30 40 JKEB Cc1cc(C)cc(COc2ccc(Cl)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 408942408 QQJQTSGTFDHNLI-MSXFZWOLSA-N 454.870 5.798 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(Cc3cccc(F)c3)c3ccccc23)C1=O 409002728 PIEASJJRTMDTDP-XYGWBWBKSA-N 498.579 6.372 30 40 JKEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)SC1=Nc1ccc(OC)cc1 409018359 WNWNGVOEFQJLSB-WNOHRPASSA-N 482.005 5.698 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1F 409018580 XGDMMAQXIWVSEW-HAFIMRKLSA-N 469.578 6.367 30 40 JKEB COc1cc(C(=O)/C=C/Nc2ccc(Br)cc2Br)cc(OC)c1OC 409062304 RLYFYPJGAYVKSG-VOTSOKGWSA-N 471.145 5.046 30 40 JKEB O=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccc(Cl)cc3)c1)C1=C(CCCC1=O)O2 409071700 LAOJRKGZQSQRLJ-UHFFFAOYSA-N 484.957 5.236 30 40 JKEB Cc1ccsc1/C=N/c1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@@H](C(C)(C)C)C2 409081894 OSRFSEGYCDILMZ-NKZWWHGNSA-N 471.091 7.925 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc(C(=O)O)cc3)c2C#N)C1 409087823 ZWLKVUZTFRLYSB-IBDNVKHUSA-N 472.610 6.799 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccccc4Cl)cc3)c2C#N)C1 409091182 QBUKRDALZXVBBS-OSGIAPPUSA-N 463.046 7.754 30 40 JKEB Cc1c(Cl)cccc1-n1c(C)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C 409099428 SIUHPQHMKCKSEB-KBKYJPHKSA-N 450.848 6.429 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(Cl)cc1 409210067 DINCJNPTJAARFI-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1cccc(Br)c1 409216768 OIXUPGAASBLAJL-LDRHNPJFSA-N 460.441 5.946 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 409217513 WLNYMMWOXLANKT-MTDXEUNCSA-N 454.482 6.725 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409235849 COOIMSGOFLWIPG-AGUGBPJKSA-N 481.621 6.631 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1Br 409244171 YVURRRSZDVJTKV-VAOMWCJQSA-N 489.435 6.259 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(O)ccc3ccccc23)cc1C(C)C 409296094 HBTOVVBIUNBSSY-UHFFFAOYSA-N 491.591 6.635 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2C(F)(F)F)cc1C(C)C 409299082 PHENJCDMPAIRNT-UHFFFAOYSA-N 493.529 6.795 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1C(F)(F)F 409325554 ZXJBKCBUIXAZFN-LBPRGKRZSA-N 452.274 5.574 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cc2cc(Cl)ccc2o1 409358993 VFGVIKIPULEHBT-UHFFFAOYSA-N 489.384 5.924 30 40 JKEB COc1cc(/C=C2\Cc3ccccc3C2=O)cc(Br)c1OCc1ccccc1Cl 409368199 UOWQDSVAFKQVJY-VCHYOVAHSA-N 469.762 6.513 30 40 JKEB COc1cc(/C=C2\Cc3ccccc3C2=O)cc(Br)c1OCc1cccc2ccccc12 409373450 TUBGWCPZQKPLPJ-LPYMAVHISA-N 485.377 7.012 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccn1-c1ccc(Br)cc1 409402537 FSDWLORWISZMOL-UHFFFAOYSA-N 469.342 5.499 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(C)(C)C)c2ccccc12 1531297256 USCKIPJQPKWICN-MZJWZYIUSA-N 479.422 5.995 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Cl)ccc1OCc1cccc(F)c1 1531384062 CCNFMWJMRVLXBT-KBVAKVRCSA-N 483.930 6.317 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 781290 PGLJDOIQSCETFN-MZNJEOGPSA-N 451.563 5.735 30 40 JKEB CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2cccs2)N3)c1C#N 866726 TUPVXPRELFTDSZ-CZUORRHYSA-N 465.526 5.661 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 1065122 XJABEUQUIZEWGR-YDZHTSKRSA-N 458.299 5.236 30 40 JKEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2195502 AXRPSJHWPALZPX-OKCVXOCRSA-N 472.980 5.323 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O 2924935 WQBCUAUAOYNPQB-JJIBRWJFSA-N 487.577 5.818 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C/c4ccc(OC(=O)c5ccc(Cl)cc5)cc4)cc3)sc2c1 3146097 GZQIJKZNEJKIAH-OCSSWDANSA-N 482.992 7.895 30 40 JKEB CCOC(=O)c1sc(N/N=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)nc1C 3961738 HECMWOULQCDOOP-WYMPLXKRSA-N 459.955 5.315 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccc1Br 6073558 LFCLAHVUGABCNY-UHFFFAOYSA-N 498.233 5.931 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCOC)cc1OCC 8384131 QMURDXFSQWHXLY-XMMPIXPASA-N 485.552 5.018 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8438566 FRLIBBSAZDPDDL-IRLDBZIGSA-N 498.417 5.504 30 40 JKEB Cc1cc(Br)ccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2 8451258 JQZDWXNNVMAJRB-UHFFFAOYSA-N 484.341 5.653 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@H]12 8791302 XLALVLYSXISYON-HATSJDEBSA-N 485.668 5.701 30 40 JKEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)cc1 8836890 UASLQJMHWHSYGE-QFIPXVFZSA-N 474.513 5.617 30 40 JKEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 9042927 IDKGHWGKWDZODC-DQWGFSLHSA-N 451.695 8.929 30 40 JKEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(OC(F)F)cc1 9586077 YDKBAKAWDNDQDW-GZPZTKSFSA-N 491.560 5.446 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 9849841 PDZRPHXMWVAHQW-OKPNVDCHSA-N 467.953 5.640 30 40 JKEB CCOc1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 9907645 NEAZNWMHAPGZGI-AKBIMGJMSA-N 466.672 7.362 30 40 JKEB Cc1ccc(NC2=NC(=O)/C(=C\c3cn(CCC#N)nc3-c3ccc(Br)cc3)S2)cc1 13039791 BOCPHUQXFXPGMC-DEDYPNTBSA-N 492.402 5.617 30 40 JKEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1cc(-c2cccs2)nc2ccccc12 13591393 NKLLELNONKUSEH-JWGURIENSA-N 454.551 5.494 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc(OC)cc([N+](=O)[O-])c3O)c(C#N)c2-c2ccc(OC)cc2)cc1 14408597 BEUJSHAQPJVXPV-WKULSOCRSA-N 499.479 5.875 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br 19229033 PBOKXLNCOJFFQS-FQEVSTJZSA-N 462.384 5.013 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20219749 GRBTUDRNRHWWMJ-SANMLTNESA-N 494.632 5.183 30 40 JKEB O=C1/C(=C/c2cc(Cl)ccc2O)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 33741869 URDNIPDKCTUKAP-LUCNWFJPSA-N 475.784 7.161 30 40 JKEB S=C(N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)Nc1cccc(Cl)c1 33859898 ZOBCEFVYZQOEHN-KODCORDWSA-N 453.011 5.076 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C(=O)N1CC 59105251 FWEMNXOBGIEUOK-CGZJZCCVSA-N 479.385 5.583 30 40 JKEB CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1 97959787 UWRKUDWTQPVCGX-JNPOWPEBSA-N 451.636 5.762 30 40 JKEB CCCCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCCCCCC)cc2)cc1 98001170 MACOYWQHJGCSKA-UHFFFAOYSA-N 482.665 8.315 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)Sc2ccc(OC)cc21 100200702 ZKTXJXZEKIEODD-SLJQUXCSSA-N 465.644 6.392 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1ccc(I)cc1 100691785 CNIVEAWALYNRGX-XMMPIXPASA-N 487.510 7.348 30 40 JKEB CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100722091 FMOHMURIFFIQTM-MZMMNKLXSA-N 492.853 9.082 30 40 JKEB C=CCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(C(=O)OCC)ccc21 100874152 GRJXBYJEXIEOKC-DQSJHHFOSA-N 456.567 5.325 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102368663 YXQPCRDTJWLCKS-NPJIAGGLSA-N 456.542 5.619 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3OC)sc2c1 102492722 YRVUXHRTDCGWJM-MOBKVPTQSA-N 490.512 5.079 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 102504191 RJJHOCTVQYEMBY-IUKMQXEJSA-N 456.542 5.620 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3cccc(OC)c3)sc2c1 102533907 ZESMLWLRBZFBDD-HOGKFDNTSA-N 490.537 5.231 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102889533 FJCBWDNZDQYFGJ-NHFXJNLRSA-N 468.734 5.729 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccccc1 106704402 DLTUZULMEDWPCI-ONUIUJJFSA-N 485.605 6.548 30 40 JKEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 108952683 QYXROSPYDARKDC-NRFANRHFSA-N 465.579 5.100 30 40 JKEB CC(C)(CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1ccc(OCCC2CCCCC2)cc1 199422911 IPYQNIHNBWWICK-UHFFFAOYSA-N 461.606 6.291 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(C)cc1 408595328 HGTWXODVIWLCOT-UHFFFAOYSA-N 470.623 6.361 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c1 408665941 QXIJUZHSBIUOHV-UHFFFAOYSA-N 494.632 6.544 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3O)c2-c2ccccc2)cc1 408741303 IHHFLKYULXRTEU-WEMUVCOSSA-N 458.561 7.666 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C)cc3)c2-c2ccccc2)cc1 408744085 WIPBEEKIHYDZQU-GZZLJNBRSA-N 456.589 8.269 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)c2ccccc21 408819135 ZRHKXVXCPXRKAN-CFRMEGHHSA-N 478.533 5.151 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(OCC#N)c(OC)c2)S/C1=N\c1ccc(C)cc1 408906719 DJFCJFQMJCWPGG-ZVERUENYSA-N 486.391 5.292 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)N2C(C)C)cc1 408910278 GRCZTROWOZKBTP-WRIATZMJSA-N 461.543 6.484 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1OCC 408911756 KNTZNGLOLGPZHN-AJGXWLHTSA-N 464.631 6.729 30 40 JKEB Clc1cccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@H]54)cc3)cc2)c1 408940540 ODWUNOREDDYOJL-DGTAYUIYSA-N 491.034 8.496 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2O)S/C1=N\c1ccccc1 408943853 ZFEFZKHFUCNGCJ-NKHYKUCGSA-N 481.799 5.449 30 40 JKEB Cc1c(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c2ccccc2n1Cc1ccccc1F 408960198 DLHKIXHXYKRHOW-ZVHZXABRSA-N 459.521 6.168 30 40 JKEB COc1cc(Br)c(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC 408960521 GHCJOKYVNQKCCS-VIZOYTHASA-N 488.190 5.665 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1 409051457 AIYLNDHCQWNXQQ-LGJNPRDNSA-N 468.941 5.496 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc(OC)c1OCc1ccccc1 409195708 KHFPUCWBQAFKFM-JLPGSUDCSA-N 490.650 5.958 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(OCC)c1OCc1ccccc1 409213284 UDPXDLJKFMIGJV-OOAXWGSJSA-N 499.632 6.672 30 40 JKEB COc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)cc1 409213599 SHPHRJSFVQUXJX-OEAKJJBVSA-N 460.349 5.284 30 40 JKEB CCOc1cc(Cl)c(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OCC 409228238 WGOGLWWTXQBPEG-VXLYETTFSA-N 451.375 5.991 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1O[C@@H](C)CC 409278703 DUWSODMFVUJZRF-IBGZPJMESA-N 481.552 6.268 30 40 JKEB CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409280884 LHYLBHCKRCLTMJ-UHFFFAOYSA-N 478.774 5.225 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC 409301529 ALHUKGSOTTWIPF-UHFFFAOYSA-N 465.981 5.943 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1 409333107 IRBCIOMHGHONJS-UHFFFAOYSA-N 456.384 5.419 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(C)cc1 409365329 XXTQSEFXODWKTR-UHFFFAOYSA-N 467.809 6.131 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1C 1531326615 PHWIVCOCGBVFJF-WPWMEQJKSA-N 481.438 5.683 30 40 JKEB Cc1ccc(COc2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cc2Cl)cc1 1531383327 FNUMKWIGIZLKIP-FDAWAROLSA-N 479.967 6.487 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 702700 WNXKQAZEMSSVQY-AOYPEHQESA-N 469.537 5.545 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(Cl)c1 1409583 OXZYGFKXDFQNSL-LGGPFLRQSA-N 471.000 6.959 30 40 JKEB C#CCOc1c(/C=C2\SC(Nc3cc(C)cc(C)c3)=NC2=O)cc(Br)cc1OC 2176011 IWUQEISVRCYOGU-ODLFYWEKSA-N 471.376 5.169 30 40 JKEB Cc1ccccc1/C=N/n1c(N)c(C(=O)N[C@H](C)CCc2ccccc2)c2nc3ccccc3nc21 2207908 SYGBSXFHVPZGNR-NJLKOBJSSA-N 476.584 5.108 30 40 JKEB Oc1cc2ccccc2cc1-c1nc2cc(/N=C/c3cc(Cl)cc(Br)c3O)ccc2o1 3116434 XVBMIAQUXYZUDE-KKMKTNMSSA-N 493.744 7.226 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)sc2c1CCCC2 3451998 QNJCCIWBIBTBMH-UHFFFAOYSA-N 498.077 6.256 30 40 JKEB N#Cc1c(/N=C/c2ccc(I)cc2)oc(-c2ccccc2)c1-c1ccccc1 3663330 ZCPJXFQHVIFJDJ-JVWAILMASA-N 474.301 6.840 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccs2)nc1C 4397109 LUDBZNAFBTZHPV-SFHVURJKSA-N 464.524 5.245 30 40 JKEB CCCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 8443883 SZPZENFVPMQHFL-DEOSSOPVSA-N 486.534 6.571 30 40 JKEB COc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 8811363 CGKDCLRRSBDKDG-RPPGKUMJSA-N 494.216 6.467 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(SCc3cccs3)s2)c1 9054174 BAZRQAUWZCCUKB-UHFFFAOYSA-N 460.675 5.548 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1cccc([N+](=O)[O-])c1 9262171 YGZADHIUUFEZBN-STBIYBPSSA-N 498.608 6.946 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9274392 UMZQFVJGUZDNOM-VWLOTQADSA-N 468.553 5.727 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@@H]2[C@H]1CC=CCC1 9483096 FYQIGRMDPRLFOI-WTYVLRPYSA-N 461.650 5.736 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@@H]1NC(=O)N[C@H]1C 12445207 LPZXTQNJJLOMQX-BUKVSMQUSA-N 487.431 5.916 30 40 JKEB Cc1ccc(-n2c(N/N=C/c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 12650527 WXQTUTUFTDYIGD-UVHMKAGCSA-N 479.005 5.706 30 40 JKEB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(CCC#N)c4)c3N2)cc1 12847213 VMLUZPANTWVIQZ-LEWJYISDSA-N 453.468 5.560 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccs2)cc1 15920454 LBLNIFZZSSDJKL-DEOSSOPVSA-N 488.565 5.068 30 40 JKEB Cc1ccc(C)c(/N=C2\SCC(C)(C)N2C(=O)c2ccccc2OCc2c(C)noc2C)c1 16044972 TUDCMTPXZJKPPI-RFBIWTDZSA-N 463.603 6.143 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc1OCC 16161377 VFSIFWPTYJHMBJ-ZHZULCJRSA-N 487.419 5.867 30 40 JKEB Oc1c(/C=N/Cc2ccco2)c(CSc2ccc(Cl)cc2)nn1-c1nc2ccccc2s1 17820585 BSHLQVWKWDHBFS-DHRITJCHSA-N 481.002 6.345 30 40 JKEB CCCC/N=C1/S[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(=O)N1CCCC 18077986 VZICSZFKLKPOCG-ZRRMFLMDSA-N 463.953 5.588 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(OC(C)C)cc1 18089280 RDQCIVDIVFLDMT-WBBHLRKXSA-N 480.608 6.703 30 40 JKEB CC(=O)Oc1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 19855722 GUKKBIKBAIUNND-ZTKZIYFRSA-N 484.577 5.758 30 40 JKEB CSc1ncc(/C(O)=N/c2nnc(-c3ccc(C(C)C)cc3)s2)n1-c1ccc(F)cc1 24773191 DZWJKDBLUFIMMK-UHFFFAOYSA-N 453.568 6.012 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(C(F)(F)F)c2)c1=O 28537323 LAGRMWQAFRIULB-UHFFFAOYSA-N 497.340 5.642 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)c(Cl)c1 33375525 LCZHSMKWNAYNQV-YJOHERITSA-N 460.024 6.041 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br 35973798 BIBYABZCDDPSRZ-JIZVJVNCSA-N 494.429 6.152 30 40 JKEB CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCSCC(C)C)n2)cc1 82087321 RIIBPIHRABLSNA-UHFFFAOYSA-N 454.583 6.909 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC 97464912 CQEQRRPVQMTFID-SYUAUQEVSA-N 472.994 5.936 30 40 JKEB CCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 97951219 PSPGBYBRADQCNN-MFMCTBQISA-N 470.613 7.287 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(CC)cc1 97954484 LEBJCRBCAKHNTC-UHFFFAOYSA-N 453.590 6.125 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1OC 100319829 VJMBPKSJVRRRMG-LICLKQGHSA-N 461.743 5.482 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1 102878905 NIDPPYMVSARSGL-MRJHHRETSA-N 478.476 5.209 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 103129402 OXCLWRHTZCIGOG-IUKMQXEJSA-N 490.987 5.844 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2cccc3ccccc23)c(OC)c1 226337752 YWDYIEKJBRMOGS-VAWYXSNFSA-N 453.332 5.932 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 253501222 XXCPTCZYFSRIGU-UNPHHKTCSA-N 468.722 7.386 30 40 JKEB biogenic,in-vitro C=CCOc1c(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cccc1OC 408526361 AYUQLJDJJDBTGE-GZTJUZNOSA-N 451.491 5.685 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1 408597391 YSLVAJQXCYFALP-UHFFFAOYSA-N 464.978 5.581 30 40 JKEB Cc1cccc(Cn2c(C)c(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c3ccccc32)c1 408737594 DQOSLBWKSXULFV-YSMPRRRNSA-N 486.040 7.160 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(C)cc2Br)o1 408790963 SFXKWDDWUAMLSP-JOCHJYFZSA-N 490.353 5.759 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@H]2C)C1=O 408861029 LEDRHHVPEPMXRS-ZQEFCDEVSA-N 480.633 7.035 30 40 JKEB C#CCn1c(C)c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc21 408909675 HAPRHQROIORDLH-MIXAMLLLSA-N 451.595 6.526 30 40 JKEB CCCN1C(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N\c1ccccc1 408911315 MYPBTRFKUNHZEQ-CACIESLVSA-N 476.605 6.575 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)C(=O)N1CC 408911536 JYYGOOZQOSLNTK-GEZLPURSSA-N 472.610 6.461 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccc(C)cc5C)(c5ccccc54)[C@H]3C2=O)cc1 408973413 AQJYGQYQAPEGRZ-FZGPYELWSA-N 496.610 6.565 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2O)C2=C1CC(C)(C)CC2=O 409046573 KRDYBFGUVXHLNG-UHFFFAOYSA-N 472.423 5.860 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 409058996 NVYQGBSTFLDEOI-LPCFMYKTSA-N 454.548 5.196 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C#N)C1 409089144 LYCYVMNITYXZFX-JBCPZZPVSA-N 457.426 8.088 30 40 JKEB N#Cc1ccccc1COc1ccc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 409160363 HDTRDPCSHCSDJS-JOCHJYFZSA-N 483.376 6.255 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 409211087 KOOLTSCTLAIFMR-UVHMKAGCSA-N 485.809 6.796 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCC(=O)Nc1ccccc1 409218036 SGMSRKAWMMQISI-LGJNPRDNSA-N 487.781 6.188 30 40 JKEB O=C(COc1c(Cl)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Cl)Nc1ccc(Cl)cc1 409219673 OYXDHQKPGHKFEC-OPEKNORGSA-N 478.719 6.323 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 409241752 UNHIXVYKTADYPX-ZGXHQARYSA-N 479.827 6.480 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)S2)cc1 409248363 FTFNKJAUMVGDOO-BUVRLJJBSA-N 457.530 5.729 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3cc(C)ccc3C)c2)C2=C1CCCC2=O 409261110 BGCHYPHFFBBZMF-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB CC1CCN(c2ccc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)CC1 409276113 YTISLTRXEAANSA-WPWMEQJKSA-N 453.652 6.269 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OC 409322826 LFMRMRZNNJSOMG-UHFFFAOYSA-N 470.367 5.106 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1 409322934 MAAUZWJOSPNVDH-UHFFFAOYSA-N 494.345 5.342 30 40 JKEB Cc1ccc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)c(Br)c1 409403800 JBJIXXSETQOJBS-UHFFFAOYSA-N 484.353 6.277 30 40 JKEB CC[C@H](C)n1c(C)c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531275621 VRTXAPLPUVOHMK-ITSLKUJBSA-N 493.449 6.789 30 40 JKEB CC[C@@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385406 IJUNEZRTAHSBBG-WJGWSCHNSA-N 476.920 5.685 30 40 JKEB CCC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cccc32)[C@@H](C)CC12CCCCC2 1548338353 PQBIYGZGJRZQGP-ZOKDDAQRSA-N 488.628 5.304 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC)cc1OC 709677 FXENSCIJOFHWHY-XDBZFTIUSA-N 456.542 5.692 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1OC 720519 LNXSLEXSSAJHRB-AKJBCIBTSA-N 490.987 6.345 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC 729475 CDMIFFLHUZUSLL-DFXYEROKSA-N 498.623 6.815 30 40 JKEB Cc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)c1 1101423 YQOVYPRIIHXGRQ-SBGXGKRISA-N 491.544 5.023 30 40 JKEB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCOCC3)cc2)cc1 1105900 IGNYDFRVGJRZJE-NDZAJKAJSA-N 466.537 5.704 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1C 2616282 UYMUQNLWKAZCAE-UHFFFAOYSA-N 458.945 6.199 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3C)c(OC(=O)c3ccc(OC)cc3)c2)cc1 3082625 WBOTVLNZPGSUSP-ZCTHSVRISA-N 495.531 6.201 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccc(Cl)cc4Cl)[nH]c3c2)c(O)c([N+](=O)[O-])c1 3146200 HCIMDRKKXGPCBZ-NUGSKGIGSA-N 472.244 5.809 30 40 JKEB COc1ccc(/C=C/C(=O)c2c(-c3ccccc3Cl)c3cc(Br)ccc3[nH]c2=O)cc1 6239717 DHOBHMVLMUMOTL-MDWZMJQESA-N 494.772 6.516 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc3ccccc23)nc1-c1ccccc1)c1ccc(F)cc1 8867495 ADZWVCOBPZKYFE-STBIYBPSSA-N 466.541 6.801 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9007725 HMRKEINIJIHADT-QFIPXVFZSA-N 485.521 5.604 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(C(C)(C)C)cc1 9076601 RXFLDBXPNIBOAW-LJAQVGFWSA-N 478.636 7.441 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@@H]3c2ccc(OCC)cc2)cc1 9216209 DIXVVVHXYDJZIK-AHKZPQOWSA-N 471.513 5.801 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9272812 DNKIMDQENDNFNY-HXUWFJFHSA-N 486.377 5.536 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9334529 CKLSGKCDRNJTOA-QHCPKHFHSA-N 488.540 5.925 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C1=O 13895383 DZACZPQJARILJO-IWIPYMOSSA-N 476.985 5.996 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c1)Sc1ccccc1N2 14671934 OWWUKIJMKSQKCE-RUZDIDTESA-N 472.522 6.080 30 40 JKEB O=C(O)c1cc(N/N=C/c2cc(Br)ccc2OCc2ccc(F)cc2)ccc1Cl 15009116 JPTFQNPKTYKIRO-OPEKNORGSA-N 477.717 5.965 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(O)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1Cl 15859824 QZXLABFQFVQTSW-GFCCVEGCSA-N 459.358 5.455 30 40 JKEB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 15911980 CTZJFNHGZZADQB-XMMPIXPASA-N 497.378 6.092 30 40 JKEB CCOc1ccccc1NC(=O)c1c(/N=C/c2cc(OC)c(OC)cc2OC)sc2c1CCC2 15945633 APCAIRYUVFMFNK-JFLMPSFJSA-N 480.586 5.664 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1 16734285 RZAOXWHWTMQCHM-XMMPIXPASA-N 468.465 5.162 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Br)cc2)cc1 17145559 BKONXUNWTSKLOX-JOCHJYFZSA-N 494.341 5.249 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccc2Cl)OCO4)cc1OC 18199985 IFQHUJMDGIMFNA-CHAGWJKLSA-N 489.955 6.044 30 40 JKEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3cccc(C(F)(F)F)c3)S2(=O)=O)cc1 20575680 OJIATGDSWCOJLM-UNOMPAQXSA-N 478.517 5.562 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=O)N(CNc3ccc(Br)cc3)C2=O)cc1OC 33348753 CPFCAZVFKNAWET-UNOMPAQXSA-N 475.364 5.128 30 40 JKEB N#Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CC3)c1 33503017 YOWNIHRMUAAXEH-QNGOZBTKSA-N 459.505 5.389 30 40 JKEB CN(C)[C@@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 35671307 LMGZRJMGOUWRBT-QFIPXVFZSA-N 452.986 5.791 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4cccc(Cl)c4C)NC3=O)o2)cc1C(=O)O 59104375 OMQFQVZKLOMLTA-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1Br 83317627 GFRUBYHLYMNYIH-CXUHLZMHSA-N 476.164 6.066 30 40 JKEB CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1 100822341 UTOGFWAFPBDMQU-COOPMVRXSA-N 460.555 5.072 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1 101287784 GOEYGMFZKAXBHJ-WOOAAIBNSA-N 497.370 5.097 30 40 JKEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 101304881 ZIVNFAZXSCYDSC-OZKCNIJVSA-N 484.643 5.051 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 102566166 CAMHAXWTGUFIHJ-ZHHPLPSFSA-N 463.917 5.292 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C(C(=N\OCc2ccccc2)\c2ccccc2)/c2ccccc2)cc1 104112327 RGPIBBFCGHGGNO-JOKXDOCYSA-N 483.593 5.299 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1OC 109593865 IFWCWSOSXXKCTF-CJLVFECKSA-N 459.633 6.429 30 40 JKEB CCN1/C(=C\C=Nc2ccccc2)N(CC)c2cc(C(=O)OCC(F)(F)C(F)(F)C(F)F)ccc21 334158902 LKMDQMXHXRNRQR-KIBVXZFNSA-N 499.455 6.289 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1cccc(C)c1 408588575 BXAXNEVLWBYMOB-MZJWZYIUSA-N 465.347 5.768 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)c1 408737005 GIIRSZUEDVDTNY-NJZRLIGZSA-N 457.533 6.818 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/C3=C[C@H]4C(=O)c5ccccc5C(=O)[C@@H]4C=C3)c2C)cc1 408744195 XHNDHTIMYLDRPZ-JUJHTUIVSA-N 464.521 5.065 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1cccc2ccccc12 408816814 UPPRHMLKADBJKE-JLPGSUDCSA-N 459.567 6.212 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OC(=O)c3cccc4ccccc34)S2)cc1 408890129 OGMUAQOMKXKVEV-UQQQWYQISA-N 480.545 5.959 30 40 JKEB Cc1cccc(COc2c(Cl)cc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)c1 408931303 JTIGRAGAMOFZCJ-LQKURTRISA-N 455.385 6.468 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)c2C)c1 408980996 HBUKYCMFNDZEBD-OKCVXOCRSA-N 471.626 6.616 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N/c1ccc(Cl)cc1 409077396 DLGLCMPCSYCNGH-WUGSENQOSA-N 477.029 7.179 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)c(C)n1C 409087656 CWEKWQRJBTUSHJ-XNGBXZAESA-N 482.093 7.511 30 40 JKEB O=C(O)c1ccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Br)cc1 409106906 PWXDMYMJZFSPOA-YPXUMCKCSA-N 494.267 5.586 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N1C(C)C 409209647 DABLJPOVJCKBIZ-CHNNLWIBSA-N 460.603 5.369 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409277737 BXZCTBFBGYLVHY-INIZCTEOSA-N 482.968 6.065 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)cc2)cc1C(C)C 409288995 KELODQGIPIWWLW-UHFFFAOYSA-N 480.612 5.986 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(OCc2cccc3ccccc23)c1 409293332 XWKMXSSSDBUIKJ-UHFFFAOYSA-N 487.603 7.059 30 40 JKEB Cc1cc2c(cc1C=Nn1c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c1=O)OCO2 409305026 LNQOLSKREXFEIB-UHFFFAOYSA-N 451.404 5.002 30 40 JKEB CCOc1ccccc1NC(=O)COc1ccc(/C=C2\Sc3ccccc3C2=O)cc1OC 409309641 KHWHCHCZVMCCDX-IWIPYMOSSA-N 461.539 5.441 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1OCC 409347412 MCCSELXWXJRQEW-UYRXBGFRSA-N 490.444 5.814 30 40 JKEB COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1 409356068 DTHICYNINCIIKZ-INIZCTEOSA-N 496.658 5.484 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1OCc1cccc2ccccc12 409356485 GYCQZBNWUSCJCO-UHFFFAOYSA-N 455.901 5.370 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccccc1F 1531231284 AQJMSEWFRJTZBK-CVKSISIWSA-N 467.342 5.314 30 40 JKEB C=CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531347797 YMBKHPHPCGRGMJ-PVLQNKMRSA-N 470.367 5.128 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCCC3 641511 SDOOQUAWYJHHHS-UHFFFAOYSA-N 460.024 5.297 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2F)cc1OC 863470 NOLPMFAWLVVXTG-WXTAPIANSA-N 479.548 5.156 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)sc2c1CCCC2 999024 RQOBEZZUZIXCGR-APWZRJJASA-N 471.508 5.608 30 40 JKEB N#Cc1cc(Oc2ccc(Br)cc2)c(Oc2ccc(Br)cc2)cc1C#N 1849062 MPIRTKUEZFJGIR-UHFFFAOYSA-N 470.120 6.540 30 40 JKEB COc1cccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3o2)c1 1882732 BZKUZXMQWBDQKZ-BHGWPJFGSA-N 457.711 6.376 30 40 JKEB C=C(C)CSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2183007 KXXJTHFQSQGBAV-NRFANRHFSA-N 464.675 6.467 30 40 JKEB biogenic Cc1c(Cl)c(C)c(/C=N/c2cccc(NC(=O)c3ccccc3Cl)c2)c(O)c1Br 3042731 XEAIUKFWGKIJLM-KBKYJPHKSA-N 492.200 7.081 30 40 JKEB FC(F)Oc1ccc(/C=N/N=C/c2ccc(OC(F)F)cc2OC(F)F)c(OC(F)F)c1 3320875 OUUOOCZQPMGLAY-XWTMXADLSA-N 472.288 5.545 30 40 JKEB CC[C@H](C#N)N(Cc1ccc(CN(C(=O)c2ccccc2)[C@@H](C#N)CC)cc1)C(=O)c1ccccc1 5822510 TYYWABLLBGNNPH-VSGBNLITSA-N 478.596 5.576 30 40 JKEB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)cc1 6246495 HSOJLDOXECLNRR-UHFFFAOYSA-N 477.589 6.529 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)nc1SCc1ccccc1Cl 6445531 YMHXXKSNFQMGSP-UHFFFAOYSA-N 481.835 8.540 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC 6601825 CVQILEWNSCBXRK-UHFFFAOYSA-N 481.633 5.426 30 40 JKEB CCCCCCCCCCCCCCC1=NN(C(=O)c2ccc(N)cc2)[C@@](O)(C(F)(F)F)C1 8386507 PSOCYYGLIJCLFV-DEOSSOPVSA-N 469.592 6.813 30 40 JKEB N#Cc1c(OCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccc(Cl)cc1)CCc1ccccc1-2 8450699 DUOWQIAKIKNEFE-UHFFFAOYSA-N 485.370 6.954 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2F)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 8857113 ROXAIYWAASHHJD-PNUVEVHESA-N 451.425 5.067 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C4CCCCC4)cc3)cc2)SC1=S 8872414 FNPVVKZDINYMSZ-PLRJNAJWSA-N 479.667 6.579 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8903365 ZKMXTFLHQJSTGE-RUZDIDTESA-N 456.542 5.777 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)c1ccc(Br)cc1 9034224 LEKRYCNGOGOFAO-XODNFHPESA-N 486.200 7.202 30 40 JKEB CCCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 9194976 JJDPRAWZODDGIX-PMERELPUSA-N 494.635 7.322 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@@H]1c1ccc(C)cc1 9302037 LXWUTJPNYQRFIK-LGGPFLRQSA-N 471.000 6.959 30 40 JKEB Cc1cc(C)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)c(C)c1 12579482 QVQHVVQRBXJNCU-VWLOTQADSA-N 455.606 5.713 30 40 JKEB COc1ccccc1OCc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 13305093 JKZGPRRTUCMZQV-LZCXECNNSA-N 465.614 5.057 30 40 JKEB O=C(Nc1cccc2ccccc12)[C@@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 13660452 OAIYRIBNFPQAEC-GUMONVLZSA-N 451.551 6.005 30 40 JKEB Cc1sc(N/N=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)nc1-c1ccccc1 14257486 MIFGVMQRRYGTOB-MZJWZYIUSA-N 468.409 7.450 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br 19315113 LDFPTMMYIKYQCQ-QFIPXVFZSA-N 488.422 5.548 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Cl)c(Cl)c1 20196493 JTYKIRHDSAOROP-WKULSOCRSA-N 489.399 6.112 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080830 XUVIAJMDPHMEBH-AREMUKBSSA-N 492.660 5.611 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1cccc2ccccc12 59426476 GDTPOYQVDGPUBS-YZSQISJMSA-N 466.562 6.319 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc(OC)c1OCC(=O)O 59679676 ALXOAZNTQPLKQC-NVMNQCDNSA-N 493.368 5.086 30 40 JKEB CCCCCCCC1CCC(C(=O)N[C@@H]([C@H](O)Nc2ccccc2OCC)[C@H](C)CC)CC1 97995696 BKYHLMQKACXTRW-LEKRBDMOSA-N 460.703 6.513 30 40 JKEB CCCCCCCCCOC(=O)Nc1ccc(C)c(NC(=O)OCCCCCCCCC)c1 98001171 XEAUGHVVNJRJKQ-UHFFFAOYSA-N 462.675 8.593 30 40 JKEB CCCCCCCCCCCCCCCCOc1ccc(C(SC)=[N+]2CCCCC2)cc1OC 101015723 ODNSTDBDQUJDBB-UHFFFAOYSA-N 490.818 8.861 30 40 JKEB CC/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1ccccc1OC(F)F 102960729 PTPRGRNRJFHFQX-VFXHURPISA-N 458.353 5.445 30 40 JKEB COc1ccccc1/N=C1\SCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 103032917 ARNTUEWCYLJZDI-QQLWJMSTSA-N 498.583 5.963 30 40 JKEB CC[N+](CC)(CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 103588887 MFUCFIXJPGPRBR-LDRATONKSA-N 462.695 5.359 30 40 JKEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 229868758 VGITXYOIOWWGEO-HQBLUFQISA-N 478.697 6.941 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccccc1F 408593562 BMKMUFCZLMOXPD-UHFFFAOYSA-N 465.579 5.433 30 40 JKEB CCOc1cc(/C=N/c2ccc(C(=O)O)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 408734217 FTCJEQJORFVQMZ-MZJWZYIUSA-N 479.941 6.621 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)S1 408738555 LXPVQUASVLLBOW-NHDPSOOVSA-N 456.398 6.601 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1cccc(Cl)c1 408762561 DTVRVBPXWLUIAE-UKWGHVSLSA-N 476.816 6.946 30 40 JKEB CC(=O)Oc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1Br 408763509 FYZWCTPAMGMLPR-SXGWCWSVSA-N 496.180 5.029 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(OCc3ccccc3F)cc2)sc2c1CCCC2 408769256 PYDOXPZJQVMITL-APTWKGOFSA-N 498.623 7.026 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)S2)c1C 408780884 MQMHYGFLAKEADK-XYGWBWBKSA-N 457.643 6.900 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)N1CC 408851291 XJFFYRISZLUEAQ-RKQZOCRXSA-N 499.847 6.547 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C1=N\c1ccccc1 408865624 DGFSNQFOHJKIBR-CGSTVMQGSA-N 460.574 7.268 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1ccccc1 408905438 AFBIQTGIOINBRN-PHDVVCPESA-N 463.400 6.814 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N\c1ccc(C)cc1 408909301 CHEQRYXIMGKVSI-BDOZFWBASA-N 474.582 6.446 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCc1cccc(F)c1 408911926 OZUXRMRWLGJNSM-BQDPPGCGSA-N 490.600 6.736 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)c1C 408959794 GAYRCDNVNWEJIH-UCQKPKSFSA-N 458.539 5.472 30 40 JKEB CCCCc1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 409104095 IRBCKZRRIMWMKF-RGVLZGJSSA-N 458.137 5.853 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OC(C)C 409210080 IAKRYIQRJGWWDV-UXTWZOPHSA-N 469.445 5.724 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(F)cc1 409233402 VVVLQHFGICVKET-VCICBFQVSA-N 477.517 5.937 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)ccc1O 409278430 FIEBLMZQMYLQOQ-UHFFFAOYSA-N 488.263 5.433 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1O 409296933 UYCCIZJJLRUPNL-UHFFFAOYSA-N 490.313 5.169 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1 409297543 WXRGPENAKZVASJ-UHFFFAOYSA-N 482.540 5.814 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC)ccc2ccccc12 409314342 FUKXTYOSZHHPOR-HNNXBMFYSA-N 464.363 5.717 30 40 JKEB CCOc1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409406554 XQQAILLPOTWJCK-UHFFFAOYSA-N 462.553 5.752 30 40 JKEB CCOc1ccc2ccccc2c1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531117289 IVOKFLANRLJHEB-DICXZTSXSA-N 478.390 5.891 30 40 JKEB C=CCn1c(C)c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531234050 FHGRKBLABBHRDK-WJGWSCHNSA-N 477.406 6.004 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 1531297577 JPZUKKNWJQTPFY-PVLQNKMRSA-N 494.349 5.254 30 40 JKEB C=CCCCCCCCCC(=O)O[C]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1560408645 GMGHFJXGDGMMCA-IJUWOWPVSA-N 451.671 7.676 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC 1457590 GWHOYQQGZOQEKU-SLQAJWMNSA-N 499.611 5.758 30 40 JKEB Cc1ccc([C@H]2C(/C=N/CCc3c[nH]c4ccccc34)=C(c3ccccc3)Oc3ccccc32)cc1 2293885 ZPRDEGOHTDXJIY-IWBJQXMWSA-N 468.600 7.725 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nc2sc3c(c2c1=O)CCCC3 3069818 AAGHFFZBHMANFB-UHFFFAOYSA-N 487.650 5.921 30 40 JKEB Cc1ccc(/N=C/c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc3ccccc23)c(C)c1 3089400 TZAOLGGDMHOHKA-WGOQTCKBSA-N 460.511 5.883 30 40 JKEB Cc1cc(C(OC(=O)c2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)c(C)n1-c1ccccc1 3193480 BVIJGTGLLSDVSE-UHFFFAOYSA-N 459.361 6.410 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccc(OCc2ccccc2)cc1 4044542 OWUNOOKPOIXYFM-GDLZYMKVSA-N 459.589 7.619 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccccc3O)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089375 YCHPKOCMNJNOFP-SLJQUXCSSA-N 459.596 5.609 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C(=N\c2ccccc2)N1c1ccccc1 8434964 RQAOYTLAJIFOHL-UINIZAEWSA-N 467.506 6.663 30 40 JKEB Cc1cc(C)cc(Nc2nc(N/N=C/c3ccc(C(C)(C)C)cc3)nc(Nc3cc(C)cc(C)c3)n2)c1 8986492 YYBKGDTYUVZGTC-FDAWAROLSA-N 493.659 7.336 30 40 JKEB CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC)[C@@H]3c2ccccc2)cc1 9043654 IYMQIBPDNMHHID-NRUKRWIHSA-N 494.635 7.176 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c1OC 9282127 OCPVIFYTZWRGCE-JJFYIABZSA-N 457.309 6.206 30 40 JKEB S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 9296200 JCYBFGKRSBZEOE-ZVHZXABRSA-N 465.376 5.831 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OCc2ccccc2)c1 9553532 DHKPORQZQVMWPT-KTERKQDUSA-N 468.553 5.497 30 40 JKEB C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nc2sc(C)c(C)c2c1=O 9684623 MCPXDNAOVQZGMV-UHFFFAOYSA-N 482.656 5.694 30 40 JKEB C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]21 12864834 GPGLZMVBKWLKIY-XRSMVZCYSA-N 466.750 8.516 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCCCCC2)c1 13098905 JIYCPSLSJJPFTR-UHFFFAOYSA-N 491.053 5.573 30 40 JKEB COc1ccc(/C(C)=N/Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1OC 13756969 WRILZEJWGRUBJC-IPPBACCNSA-N 467.356 6.457 30 40 JKEB COc1cc(/C=C/C(=O)c2cc(Br)ccc2O)ccc1OCc1ccc(F)cc1 14361536 GWFZZKSNPGHNNM-RUDMXATFSA-N 457.295 5.778 30 40 JKEB COc1cccc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)c1OCc1ccccc1F 16348759 WJXZFFIVOIKDFZ-KBVAKVRCSA-N 482.580 7.749 30 40 JKEB CC(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2c[nH]c3ccccc23)cc1 22708458 YBGBTFPTDMUZRI-URAOTHONSA-N 472.592 7.057 30 40 JKEB CCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 33567310 UXPZWOAXADUQSA-UHFFFAOYSA-N 472.025 6.351 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12 97953005 XODZEEHIFIRHLW-UHFFFAOYSA-N 487.604 5.423 30 40 JKEB CCCCCCCCCn1cc(OC(=O)CC(C)C)c2c1nc(CC(C)C)n1c3ccccc3nc21 97956247 KINXMUXHXBUGQF-UHFFFAOYSA-N 490.692 7.738 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(N(CC)CC)cc1 100356853 CHQDFSAVLNANTL-QCWLDUFUSA-N 474.803 7.812 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)C)cc2)sc1C 102507594 GJQFWRLROUOCDO-MRJHHRETSA-N 466.990 6.163 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)cc1OC 102865528 MEBBSVOCNDZUJP-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3cccc(Cl)c3)sc2c1 102933376 NAJWDYRWYFECCW-MRJHHRETSA-N 478.932 6.024 30 40 JKEB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(=O)Nc1ccccc1C#N 104699722 NHGOTHFCZNFEQC-ORKPOYISSA-N 493.588 6.229 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N/c1ccc(OC)cc1 111689864 CCZHVVJIWJVGHN-AOFZEWBLSA-N 479.001 6.552 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3ccccc3[N+](=O)[O-])sc2-c2ccc([N+](=O)[O-])cc2)cc1 408722913 OGJGDPUJGKATSY-MFKUBSTISA-N 458.499 6.607 30 40 JKEB C#CCOc1c(OC)cc(Br)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2 408818760 OSWJSCCMSDHNHZ-SANMLTNESA-N 488.381 6.296 30 40 JKEB Cc1ccc(/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c(Br)c1 408844812 ISFCVZZQNDVTBP-YVNNLAQVSA-N 485.628 7.668 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 408911841 KRWYGZSACJCJKW-UESVEAJBSA-N 474.380 6.068 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(C)C)c4ccccc34)C(=O)N2CC(C)C)cc1 408914739 VZTJJPLRONBNME-VRPAEGBYSA-N 472.654 7.443 30 40 JKEB CCOCCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccccc1 408930558 YQRFGIQHPLNEBN-MIZDMFGMSA-N 495.648 6.639 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408932327 VPVWHAKFQVWAOW-VUTHCHCSSA-N 467.525 5.914 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408945226 WGJCPMKWDJWOEC-GJGHUJBWSA-N 497.436 7.347 30 40 JKEB Clc1ccccc1COc1ccccc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408946727 ZEFWRUGFVOTQAB-WKLXQTPASA-N 491.034 8.496 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O 409051131 ALHSECNYCKYYMX-KQWNVCNZSA-N 486.593 5.264 30 40 JKEB Cc1c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc2n1C 409092282 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4065562 KBIXISSHRPKECD-ODCWNRFASA-N 469.799 7.626 30 40 JKEB CN(/N=C\c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)N(C)/N=C/c1ccc(Cl)cc1 4887437 XHXDHQIFVMCWGX-XFPKHNAPSA-N 459.808 6.577 30 40 JKEB COc1ccc(-c2c(C#N)c(SCC(=O)c3cccs3)nc3c2C[C@H](C(C)(C)C)CC3)cc1 8396474 PQZLFIZRGDRPAD-GOSISDBHSA-N 476.667 6.816 30 40 JKEB C=CCNC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1 8856296 PAWNNFSTPWGCLL-UHFFFAOYSA-N 479.576 6.339 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)cc1C 8894969 RIJMTBGSRSKTDL-XMMPIXPASA-N 484.577 6.013 30 40 JKEB Cc1cc2c(cc1C)N[C@H](c1cn(Cc3ccccc3)c3ccccc13)C1=C(CC(C)(C)CC1=O)N2 9015641 BDSZUQUJTJEXQO-WJOKGBTCSA-N 475.636 7.528 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CC1CCCCC1)C(=O)[C@@]2(NC(=O)CCC1CCCCC1)C(F)(F)F 9192489 PYMBDUKUXWAWLN-AREMUKBSSA-N 496.614 5.830 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)n(C2CCCCC2)c1C 9448390 WQMMFVMZXSGPOI-OAQYLSRUSA-N 493.589 5.108 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccccc1N1CCCC1 9471608 UGNMAVSWPBAKRH-JVWAILMASA-N 469.810 6.750 30 40 JKEB C=CCn1c(SCC(=O)NCc2ccccc2OC(F)(F)F)nnc1-c1ccc(Cl)cc1 10240471 WGWVGMNHAIYWAU-UHFFFAOYSA-N 482.915 5.092 30 40 JKEB C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 12733140 LIZRQCDUJJYVTB-UHFFFAOYSA-N 483.033 5.774 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14133408 URJNUOVEUXWNIE-UHFFFAOYSA-N 491.642 5.460 30 40 JKEB CCN1C(=O)/C(=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2cc(Br)ccc21 15229649 KRTVMYNQXHVFRV-AUNYUDIMSA-N 470.436 6.021 30 40 JKEB COc1ccc(Br)cc1[C@H]1Nc2c(ccc3ncccc23)C2=C1C(=O)CC(C)(C)C2 15305091 VHWFMDXKGUXUEJ-XMMPIXPASA-N 463.375 6.315 30 40 JKEB CCOC(=O)c1c(-c2ccccc2)nc2sc3c(C)c(C#N)c(N)nc3c2c1-c1ccccc1Cl 20171668 ZDMQCKYGRWQUQG-UHFFFAOYSA-N 498.995 6.771 30 40 JKEB C=CCn1c(SCCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccc(F)cc1 24980765 JQQVFXCRWKRGOY-UHFFFAOYSA-N 451.354 5.698 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\[C@@H](C)c1ccccc1 28615398 IHCNOAXTLKSHLA-RYHPPPEMSA-N 467.660 6.289 30 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OSHVMADQLHRIIP-JWFYUTLFSA-N 483.420 7.115 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)S/C1=N\c1ccc(C)cc1 408915640 ZDGDVEMBXIUTOQ-BDOZFWBASA-N 474.582 6.446 30 40 JKEB CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OC)S/C1=N/c1ccc(N2CCCCC2)cc1 408929065 PUHCQYCFYQBDIF-YFGQCYJXSA-N 466.563 5.218 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)CC)c(OC)c2)S/C1=N/c1ccccc1 408929434 ZIXBKUSNRMYVGD-WXLONWKDSA-N 454.592 5.513 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1F 408947208 ZWERVDVBTOLFJG-ROTLSHHCSA-N 488.859 5.719 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)c2C)cc1 408980097 USEOYDYBGAACDL-UXHLAJHPSA-N 453.655 8.324 30 40 JKEB O=C1/C(=C\c2ccc(OCc3cccc(Cl)c3)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 409082441 MBNCHTWOVUHXMQ-BXZFMNKHSA-N 497.019 7.728 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc(OCC(=O)O)c3)c2C(=O)NCc2ccco2)C1 409083777 LOGQRVRDVIJKES-MWPRVRPJSA-N 494.613 5.636 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc2ccccc12 409100374 MXXSWYIRHZNUPT-IURWMYGYSA-N 485.893 6.941 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Br)c1 409100848 WXLKDUBTKPIBLI-YSURURNPSA-N 496.148 6.084 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409110772 GQMXRZSXLSEVGO-UHFFFAOYSA-N 496.563 7.315 30 40 JKEB COc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 409161267 LUKQBTJUZUSWCD-QHCPKHFHSA-N 478.957 5.610 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409200707 IQRDTFIJIOTVGO-VULFUBBASA-N 483.362 6.702 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccccc1C#N 409230918 GYKQCRAPPHKOAS-ZMOGYAJESA-N 489.984 5.999 30 40 JKEB CC1=C(c2ccc(N/N=C3\SC(=N)N=C3c3ccccc3)cc2)C(=O)[C@H](c2ccccc2)[C@H]1C 1554503556 NYWUJGBYBDLRRZ-FRZCFAJQSA-N 464.594 6.359 30 40 JKEB COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 808766 KAJZHXDCDJYRMQ-HMILPKGGSA-N 456.542 5.692 30 40 JKEB COc1ccc(-c2nc(/N=C/c3cccc(OC)c3O)sc2-c2ccc([N+](=O)[O-])cc2)cc1 1233487 DFCKBRMZYKEDTQ-AFUMVMLFSA-N 461.499 5.859 30 40 JKEB COc1cc2c(cc1OC)[C@@](C#N)(C(c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)C=C2 1615961 FGSXOHMRIXBYNH-YTTGMZPUSA-N 486.571 6.381 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCc1cccc2ccccc12 2184950 JMRIMXZYGDYIDA-MTDXEUNCSA-N 494.616 7.018 30 40 JKEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1C 2423490 WSPMAPODQHQYAM-CCVNUDIWSA-N 489.988 5.152 30 40 JKEB C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc4c(s3)CCCC4)nc21 2745922 OKNRZYLOUDEUGZ-QGZVFWFLSA-N 464.620 5.010 30 40 JKEB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cccc(C(F)(F)F)c1 3205724 ULOUNUWXTWMHGS-UHFFFAOYSA-N 461.280 5.840 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)c1ccc(-c2ccccc2)cc1 3295789 PFACFVKZFDAFCU-UHFFFAOYSA-N 455.583 5.994 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2 4047864 VDBAIGLFWBMIKT-QNLPTKCRSA-N 472.588 7.245 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 6162442 BSWKDOJSWDQNDA-IDISGSTGSA-N 475.585 5.409 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 6445175 DBEASUXIVBWIPM-FQEVSTJZSA-N 457.288 5.306 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)n1nc(-c3ccccc3Cl)nc1N2 8741852 WKFRNKRAZYBGNX-AREMUKBSSA-N 482.971 6.200 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 9043989 DOIWUPLHJZDLKL-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(C(C)(C)C)cc1 9066437 XPVMVWWSYSUKFA-ZHHPLPSFSA-N 452.595 5.039 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCCCn1c(=O)[nH]c2ccccc21 9113837 KKFGOACKECNDKV-UHFFFAOYSA-N 460.506 5.526 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OCC)c1OCc1ccccc1C#N 9236624 GNPPPTZNXWLTHC-FYJGNVAPSA-N 450.585 5.095 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1ccc(F)cc1 10212562 XKIRSGBBDNTWOR-UHFFFAOYSA-N 475.524 5.251 30 40 JKEB C=CCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12800384 WXZYEDXYGCZWNY-UHFFFAOYSA-N 466.506 5.065 30 40 JKEB O=C1/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)S/C(=N\c2ccccc2)N1c1ccccc1 13549035 FQOXGDITIJHOFL-WRANEOQNSA-N 496.342 5.872 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1OC 13567936 WDJJXRTWBOWNIE-QGZVFWFLSA-N 455.938 5.202 30 40 JKEB COc1cc(/C=N/Nc2ncc(Cl)cc2Cl)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 14361303 KYXOZIOCZPAKEN-HIPCLVFTSA-N 465.381 5.011 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCC(C)C)cc1 14605564 YBAVOLRHVSOYFU-MHZLTWQESA-N 461.606 5.084 30 40 JKEB CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3F)n2)cc1 16728945 YVISHWNQRXPZPY-UHFFFAOYSA-N 460.496 7.249 30 40 JKEB Cc1ccc(-c2nc(N/N=C/C=C/c3ccccc3)sc2NC(=O)Cc2ccccc2)cc1 16753115 XSULWRVLCPALAG-XQBZXNGQSA-N 452.583 6.411 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1 20761669 YAUGWQAOVAOVCU-MZJWZYIUSA-N 459.373 6.103 30 40 JKEB COc1ccccc1CN/N=C/c1c(OCc2ccc(Cl)c(Cl)c2)ccc2ccccc12 20763443 QDQDTXDYTAYQFA-OKCVXOCRSA-N 465.380 6.858 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 22611941 VOAGWAKBUJOUQR-DWACAAAGSA-N 450.538 5.187 30 40 JKEB CCCCCCCC[S@](=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N 33354246 RZHNPCOZDQTZAN-GDLZYMKVSA-N 460.612 7.094 30 40 JKEB CCCCN1C(=O)/C(=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 33386621 XORJDIRRIKXEDP-CGINZGNNSA-N 480.590 5.608 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 33930683 WNWYRMLAWOBHBG-PJIRNLIGSA-N 493.575 5.546 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)c2c1 35164959 NMIWAMPDFCSIPS-HHHXNRCGSA-N 480.564 5.614 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC 35450662 JGYJXFGXIXLUMV-HXUWFJFHSA-N 483.634 5.126 30 40 JKEB Cc1cc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)n2c(nc3ccccc32)c1C#N 36646030 RSLUQQFVOBOYFJ-UHFFFAOYSA-N 458.550 6.067 30 40 JKEB Oc1c(Br)cc(/N=C/c2cc(Br)cc(Cl)c2O)cc1Br 38182132 LDGUSVOUCICUBI-BLLMUTORSA-N 484.369 5.789 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c(Br)c(Br)c1O 96609930 COFGFRCMRQKHTJ-LCYFTJDESA-N 498.196 5.208 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1ccc2cc3c(nc2c1)CCCC3 100675540 LVNGBSBOFWJYRQ-WJOKGBTCSA-N 466.754 8.170 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102501465 NFELDCVZQIEDJD-MRJHHRETSA-N 478.476 5.209 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 102862261 UOGNYWGOGLQJFA-NHFXJNLRSA-N 462.552 5.301 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 102863793 PGWFBZWCEQABOU-CZNAVJSXSA-N 496.519 5.197 30 40 JKEB O=C(c1ccccc1)[C@](O)(c1ccccc1)[C@@H]1CCCC/C1=N/N(c1ccccc1)c1ccccc1 104183285 BZKPXKJAEIDJNW-QVGWBQLBSA-N 474.604 7.142 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)SC1=Nc1ccccc1 260573686 ZJCCOXNFZJYKBE-ODNHYCIJSA-N 463.647 6.049 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC 408539542 XELMYHRLIJIYQD-XLNRJJMWSA-N 480.561 5.197 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4CC)N(CC)C3=O)o2)cc1 408909060 BVGJWLCGHQAQFC-BDOZFWBASA-N 474.582 6.310 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408912382 QOEXKQQVJITBQF-UHFFFAOYSA-N 479.891 5.358 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(Cl)cc2Cl)C(=O)N1C1CCCCC1 408912581 OAHRJLFXMSCZGA-MDISCOTOSA-N 459.442 7.493 30 40 JKEB CC1=NOC(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Br)cc1 408937124 IDIKCWWGLLVHBH-CXUHLZMHSA-N 451.114 5.107 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1 408967615 WEBZUPYRRWIJHX-OEAKJJBVSA-N 491.544 5.052 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2Cl)C1=O 409056770 IIMCHXSPLOQIDH-BOPFTXTBSA-N 450.741 5.908 30 40 JKEB Fc1ccc(COc2c(Cl)cc(/C=N/n3c(S)nnc3-c3ccccc3)cc2Cl)cc1 409062572 WYTFIHMNSATXRT-RPPGKUMJSA-N 473.360 6.141 30 40 JKEB CCOc1c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cccc1OC 409083885 WGRDALFDQQKWDR-YNMSSLRUSA-N 490.669 7.309 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 409090220 LIAMDEMRIALWQC-WJDWOHSUSA-N 480.369 5.601 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1Br 409091377 PXRMDKNADGKYKA-WJDWOHSUSA-N 484.188 5.002 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OCC 409093240 YIKDTMCTHSUSBT-DICXZTSXSA-N 452.576 5.698 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)nc1 409107916 YCLGHMRUMGVVMF-YPXUMCKCSA-N 484.703 6.541 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OC)c1OCc1ccc(Br)cc1 409134902 QCSJPHIVMDORSL-UHFFFAOYSA-N 486.837 7.339 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)c(C)c1 409167857 ONTLLOQMJWBYES-ZMOGYAJESA-N 485.565 5.297 30 40 JKEB CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409285440 NTYKYCMAMJVTED-UHFFFAOYSA-N 493.199 5.326 30 40 JKEB O=C(O)Cn1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409304027 IYDCUOBCOWUYOF-UHFFFAOYSA-N 496.910 5.385 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OC 409405303 TVWCKXQEXOSWLV-UHFFFAOYSA-N 498.764 5.379 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1Cl 1531297840 RDGTUCGKEXISIY-IVWKQIGUSA-N 478.774 5.225 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OC(C)C 1531383210 ZPKFZRKVHVXWAO-JFLMPSFJSA-N 492.373 5.504 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 2031125 DHNXHKYAOLOHAI-OAQYLSRUSA-N 460.412 5.787 30 40 JKEB Oc1cc(/N=C/c2cc(Cl)cc(I)c2O)ccc1-c1nc2ccccc2o1 2186530 WDQFAFQKPBMZSZ-AUEPDCJTSA-N 490.684 5.915 30 40 JKEB Cc1n[nH]c(C)c1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1CCc1ccccc1 4091164 AQORALFHHZSUBC-NPGCFZLRSA-N 496.061 5.897 30 40 JKEB Oc1ccc(/C=N/N=C2\SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)c(O)c1 8399200 AUAAPPAJFQUMBN-QUUOJBGYSA-N 491.576 6.502 30 40 JKEB C/N=C1/S/C(=C\c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C(=O)N1C 8454222 FNTLPDCAKQZFHP-BBZGBGGVSA-N 466.006 5.858 30 40 JKEB C=CCn1c(NC(=O)c2ccccc2Cl)c(C(=O)OCCCCC)c2nc3ccccc3nc21 8836017 JOYKOEAHBVKPNU-UHFFFAOYSA-N 476.964 6.023 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O 8915107 JDQVOAOZPRZPCS-UHFFFAOYSA-N 474.541 6.369 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1S[C@@H](C(=O)O)c1ccccc1 9008906 HGZWCKAFRVXVHA-JOCHJYFZSA-N 462.983 6.920 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2)cc1 9043959 ZWCVJJDPIYRNLV-QHCPKHFHSA-N 486.549 5.487 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccccc1Br)OCO4 9129529 ILMXPQDGJUMUAM-GOSISDBHSA-N 478.386 5.817 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 9175160 YPSYADFAJYFHTP-HSZRJFAPSA-N 470.550 5.786 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cc2cccc(OC)c2o1 9305658 BPKRFQDJAWSMOJ-UHFFFAOYSA-N 484.965 5.279 30 40 JKEB COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(Cl)c2)c1 9547021 UAUKBKCJISMCCU-IQMFZBJNSA-N 450.922 5.612 30 40 JKEB CC(C)(C)c1ccc(C(=O)/C(=C(/S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1 9561904 YKHDYDZTACGPBH-UHFFFAOYSA-O 455.550 5.924 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1 11869864 WSQHMLOXFWRXCF-UUYOSTAYSA-N 465.299 5.431 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)ccc1OCc1ccccc1 12349620 FCRXGDWDARSNSH-NDEPHWFRSA-N 483.564 6.204 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 13140984 PDGGYXWFCJAOCS-UHFFFAOYSA-N 477.952 5.388 30 40 JKEB COc1cc2c(c(OC)c1)[C@H](c1cccnc1)C1=C(C[C@@H](c3ccc(OC)c(OC)c3)CC1=O)N2 18199772 NOQHFWPUGDTGQQ-WXTAPIANSA-N 472.541 5.074 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(F)c1 35164514 AOFWPVANIPBUCR-AREMUKBSSA-N 480.624 6.005 30 40 JKEB C=CCS[C@]1(Br)NC(C)(C)C[C@@]2(C[C@@H](c3ccccc3)Oc3cc(O)ccc32)N1 96834721 LBLNKOBDGQOXLL-MDNUFGMLSA-N 475.452 5.398 30 40 JKEB CCCCCCCCn1c(COc2ccc(Br)cc2)nn(CN2CCOCC2)c1=S 102176332 MBMGOHGQBUNYFQ-UHFFFAOYSA-N 497.503 5.406 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1 102711327 VNQUYLDPVBXELP-ZHHPLPSFSA-N 471.981 5.141 30 40 JKEB N#CCCN(c1ccc(/C=N\c2nc(-c3ccccc3)cs2)cc1)S(=O)(=O)c1ccccc1 104290517 WANKECCPVFQUSU-IMRQLAEWSA-N 472.595 5.670 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1C=C[C@H]2CC1 105509628 CJFYDSIJIPDIGF-SZEPRXPOSA-N 455.341 5.104 30 40 JKEB CC(C)NC(=O)O/N=C1/CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)NC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 118929961 YXEKBLFIQYTWRW-AIFZRFDBSA-N 473.658 5.943 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)S/C1=N\c1ccccc1 208474336 FRRRCHIMCWDVSD-FONFATMFSA-N 466.050 6.986 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c2)SC1=S 408571980 DQPMKUPHBXVLIW-WQRHYEAKSA-N 478.517 5.110 30 40 JKEB CCOc1cc(/C=N/Nc2nc(O)c3ccccc3n2)ccc1OCc1ccc(Cl)cc1Cl 408731415 KIHROTSQYXFJSE-UVHMKAGCSA-N 483.355 6.066 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc4ccccc34)c2-c2ccccc2)cc1 408744042 VZPFNNZUKUVYCA-YRRMYEEHSA-N 492.622 9.114 30 40 JKEB CCOC(=O)COc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1 408799705 HRZPDVUGNKQKLN-YUMHPJSZSA-N 468.619 5.382 30 40 JKEB CCCN1C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C1=N\c1ccccc1 408910297 JQZGRAFPZZKMMR-BQDPPGCGSA-N 469.585 6.843 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2C2CCCCC2)cc1 408910528 HACGCXKSIUKSBZ-LISDSOCTSA-N 455.967 6.493 30 40 JKEB Cc1c(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 408931708 PGAWXCFWKVOWIT-MTDXEUNCSA-N 454.530 5.493 30 40 JKEB Cc1ccc(COc2ccccc2/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 408960132 CDPXHUVMMRFMLS-FYJGNVAPSA-N 469.393 6.772 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)c2C)cc1 408963309 YZMDUOUDGIDYIV-HZHRSRAPSA-N 498.479 7.635 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCC(=O)O 408991967 RUVIHZDBJHSPRT-JXKYSLRESA-N 480.586 5.485 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OC)c1OCc1cccc(C)c1 409010834 LUGUDQFBZKMJGS-FSTGKYBXSA-N 495.597 5.299 30 40 JKEB Cc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc(Cl)c(Cl)c1 409041808 VRYXCYHFACKXDV-IOXBOXJCSA-N 450.185 6.115 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CCC)C2=O)cc1Br 409085251 ZCPYATJZPCWSCV-SOMGSRHFSA-N 489.822 6.129 30 40 JKEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409088074 DYYUOUQIBHSBOD-QYJXRTEHSA-N 470.638 6.914 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1cccc(C)c1 409105364 ITSNJTTYRMAEHK-UVHMKAGCSA-N 459.424 5.956 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(OC)c1OCc1ccccc1 409199465 DNCKQMRWIDHWCX-JYBCESJWSA-N 495.597 5.381 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409201573 MQFWRPUCIGRHPX-DHRITJCHSA-N 469.335 6.312 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O 409203607 ZCWSGIPNJUYADR-RGVLZGJSSA-N 454.429 6.074 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1N1CCCC1 409298412 WRTIWXLOBOLLTN-UHFFFAOYSA-N 467.411 5.247 30 40 JKEB CCOc1cc(C)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1C(C)C 409302631 FSDFQZIKEHVLFO-UHFFFAOYSA-N 456.384 5.434 30 40 JKEB CCOc1cc(C)c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409315921 XHGSAFQOHWSMIC-OAHLLOKOSA-N 486.410 5.661 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCC 409342112 BPMOAIGIDNSJIH-QNGOZBTKSA-N 455.601 5.627 30 40 JKEB C=CCn1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531317732 OMBJISQRGHTJRC-CVKSISIWSA-N 463.379 5.525 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CCCCCC)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037875459 QVENCBNJDJKZKN-MRWFPNEWSA-N 454.582 7.066 30 40 JKEB N#Cc1c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)sc2c1CCC2 678893 WSILRYRGYTXPRJ-UHFFFAOYSA-N 462.383 5.802 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2Cl)cc1OC 678929 OVOWDFHDMRVDDJ-WXTAPIANSA-N 496.003 5.670 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C(=O)O)cc3)n2)cc1 873435 VPBRYSQDPZUWIM-UHFFFAOYSA-N 479.561 6.025 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(C)C)[C@H]3c2cccc(OC)c2)cc1 1102627 SOPSKBAREVMQFC-RCRUUEGKSA-N 496.607 6.260 30 40 JKEB COc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OCc1ccc(Cl)cc1 1262825 UBZRJMJPGIRFFE-HNNXBMFYSA-N 466.990 6.238 30 40 JKEB CC(=O)Nc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2O)cc1 1464826 ZHEHSEILYDGVEV-ZMOGYAJESA-N 453.292 5.083 30 40 JKEB O=c1c(/C=N/c2ccc(Br)cc2)c(Nc2ccc(Br)cc2)nc2ccccn12 2322861 KEXHVGUIUFBFGW-ZMOGYAJESA-N 498.178 5.714 30 40 JKEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1C 2432190 BJZOMIDXDIMXAA-OKCVXOCRSA-N 497.624 5.622 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C(C)=O)cc2)c1 2621361 IYMFEQLHHUYXIY-UHFFFAOYSA-N 498.988 5.185 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc2oc(-c3cccc(F)c3)nc2c1 3113088 UVVICWDRYGLJOG-YSURURNPSA-N 490.126 6.615 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C(C)C)cccc3C(C)C)nnc12 3302075 CQNRHMLENWSQHO-UHFFFAOYSA-N 475.618 5.208 30 40 JKEB N#Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C(F)(F)F)c2)CCCC4)cc1 3321672 GRYXAQOEVOVTQE-UHFFFAOYSA-N 497.567 6.509 30 40 JKEB O=C1/C(=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2N1Cc1ccccc1Cl 3343666 MPUWVQQXCQXSCJ-AZPGRJICSA-N 494.016 5.182 30 40 JKEB Fc1ccccc1NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 3344405 BORUWPLOKKHMCY-JFLMPSFJSA-N 455.518 5.745 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC[C@@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 5223680 SHBFRAVLHSPWTB-WTYVLRPYSA-N 484.596 5.505 30 40 JKEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OCC 6197142 YOZTWWZWZWAOHR-WINIVTDRSA-N 491.584 5.027 30 40 JKEB O=S(=O)(/N=C(/S/C(=N/c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 8435172 MUWHQJCPHSHYNA-NBHCHVEOSA-N 456.592 6.334 30 40 JKEB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1 8442572 QLMQREHKWQUUIE-KKMKTNMSSA-N 484.021 7.187 30 40 JKEB O=c1c2oc3nc(-c4ccccc4)cc(-c4cccs4)c3c2ncn1/N=C/c1cccs1 8707007 NZKKUPCGPWPYOG-LGJNPRDNSA-N 454.536 5.877 30 40 JKEB Clc1ccc(OCc2ccc(Br)cc2)c(/C=N/NCc2ccccc2Cl)c1 8811780 UJOIXZBSEYFDMB-LGJNPRDNSA-N 464.190 6.459 30 40 JKEB CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(OC)c2)c1 8846607 NJOUTNIHCXKJJB-HHHXNRCGSA-N 485.580 6.437 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccccc1F)c1ccccc1 9066407 QFUBJYDYBXZEOI-FQEVSTJZSA-N 452.279 5.371 30 40 JKEB Cc1ccn2c(/N=C/c3cc(Br)cc(Br)c3O)c(-c3ccccc3)nc2c1 9144951 JSNFJUZYVDEXJR-WYMPLXKRSA-N 485.179 6.291 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1 9159896 YINXAQLIYMZGBN-MTJSOVHGSA-N 451.272 5.293 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9186546 RUZLJDYFIGWESO-FQEVSTJZSA-N 475.482 5.197 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3ncn(-c4ccccc4)n3)c2C#N)C1 9234861 LAPOPOQERYLIRR-HNNXBMFYSA-N 451.621 5.082 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 9446523 ZMLKSZNEYDYFGK-WYRIXSBYSA-N 487.364 5.556 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1cccc(F)c1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1 9775638 MYYZONFAPLTOBK-UHFFFAOYSA-N 478.007 7.369 30 40 JKEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13163441 XTZIRKOPVYGVQD-UHFFFAOYSA-N 486.522 5.076 30 40 JKEB CCOc1cc(/C=N/N=C/c2cc(Cl)c(OCC#N)c(OCC)c2)cc(Cl)c1OCC#N 13915322 FNMXWNXNRPTNDN-OCHFTUDZSA-N 475.332 5.049 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)C(=O)N2C)cc1 15224308 UUMVOQDONJHPSW-GIEPNVOJSA-N 451.595 6.540 30 40 JKEB N#Cc1c(O)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc1-c1ccccc1 15831961 GURWMZDMFXHUEO-UHFFFAOYSA-N 464.856 5.124 30 40 JKEB COc1ccc(OC)c(-c2cs/c(=N\c3cccc(C)c3C)n2/N=C/c2ccc(C#N)cc2)c1 16035629 TVWZIISSYIKVTL-YPTIXRBSSA-N 468.582 5.837 30 40 JKEB O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1O 16450159 FGRJFRUHGUFUJP-JVWAILMASA-N 465.937 5.127 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(-c3ccccc3)cc1)n1nc(SCc3ccccn3)nc1N2 18198816 HTPBEQFVWHJRSQ-VWLOTQADSA-N 465.582 5.654 30 40 JKEB COc1ccc(CN/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1OC 20195790 ZIFJPEMBZRMWKM-JFLMPSFJSA-N 485.378 5.178 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Br)c1OC(C)C 33680843 OUWCSQNYYKMHKX-WQRHYEAKSA-N 461.381 5.445 30 40 JKEB CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O 36612761 AIPYMLQVFIKBTK-UHFFFAOYSA-N 475.566 5.208 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@]1(c3ccccc3)C[C@H](c3ccccc3)[CH-]C(c3ccccc3)=[N+]21 61967399 SXLNDPHCVCMBHL-RLGDMZCKSA-N 489.622 7.414 30 40 JKEB C=CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N\S(=O)(=O)c1ccc(C)cc1 96299936 KWKYKCXRDADYPH-RQZHXJHFSA-N 490.606 5.220 30 40 JKEB N#Cc1c(/N=C\c2cc(Br)ccc2O)sc2c1CCN(Cc1ccccc1)C2 97137927 MVOXVPMYOSWABT-ROTLSHHCSA-N 452.377 5.397 30 40 JKEB CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cc(Cl)ccc3Cl)C(=O)c3ccccc32)cc1 103321146 SCZYGZWJAVXWIK-HFTWOUSFSA-N 485.392 5.926 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)S2)cc1 108076708 NKZYFIPFZKBNSV-XKZIYDEJSA-N 495.963 5.697 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 170414979 ORNJNKYDXMHVDE-HSZRJFAPSA-N 470.009 6.031 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OC 214766897 CTACFYAOVGVTEF-UDWIEESQSA-N 478.397 6.366 30 40 JKEB CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 238767465 ATQBPBZOVWXRTA-PNZWHSTPSA-N 468.678 6.104 30 40 JKEB biogenic,in-vitro COc1cc(/C=N\c2cc(C)ccc2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408544843 VOHZFUDYYXXEEI-FSGOGVSDSA-N 456.586 6.268 30 40 JKEB Cc1nnc(S[C@@H](C[N+](=O)[O-])c2ccccc2OCc2ccccc2C#N)n1-c1ccc(F)cc1 408565510 CCVXKOFGEXWFLH-DEOSSOPVSA-N 489.532 5.276 30 40 JKEB Cc1c(/C=N/OCc2ccccc2C#N)c2ccccc2n1Cc1ccc(Br)cc1 408595234 WBKDXIJYPBWZNV-RWPZCVJISA-N 458.359 6.183 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4c(F)cccc4Cl)cc3)S2)cc1 408601870 LUQWCLMRIBQQHI-LPYMAVHISA-N 468.937 5.958 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 408751965 ATWXLJXJBJBAHV-WQRHYEAKSA-N 469.316 5.299 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)cc1 408911622 ADGLAUINAVZXDK-BIZUNTBRSA-N 466.625 7.099 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1cccc2ccccc12 408914956 ZXYCQYLOFQCDLI-MIXAMLLLSA-N 467.525 6.510 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc5ccccc45)c4ccccc34)S2)cc1 408968197 ZYJUSBMRJZTXIF-OGLMXYFKSA-N 489.600 6.743 30 40 JKEB CCOc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1cccc2ccccc12 408976331 AMDLKBAWSXWFBS-UHFFFAOYSA-N 471.560 7.000 30 40 JKEB COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1cccc(Cl)c1 409033537 FLGZWFSJZWOSFI-YLKCYHHESA-N 493.206 6.295 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)ccc1N1CCCC1 409059256 MAHFIUFJGDBRGP-STBIYBPSSA-N 478.061 7.192 30 40 JKEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OCC 409091450 QQTSXMNJVSGCRO-NTFVMDSBSA-N 462.571 5.311 30 40 JKEB CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409106458 RXWLXNHHPYTJDN-LSFURLLWSA-N 462.222 5.229 30 40 JKEB O=C1Nc2ccc(Br)cc2C1=Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 409111982 AECPEPJTVWGHPJ-UHFFFAOYSA-N 480.387 5.715 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OC)c1OCc1ccc(Cl)cc1Cl 409137360 WOQJBAPYPACPJW-UHFFFAOYSA-N 476.831 7.883 30 40 JKEB CCCN1C(=O)S[C@@H](Cc2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409149394 FAGNMFLTJIOCKT-FQEVSTJZSA-N 458.967 5.206 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2F)c2ccccc12 409279055 GKHYSGIXTBYCPC-UHFFFAOYSA-N 489.348 5.492 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC 409292647 FKLYUGSCVAVJBM-UHFFFAOYSA-N 465.509 5.655 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)C)ccc2ccccc12 409332184 GFMBZJXNMJEKKA-UHFFFAOYSA-N 492.417 6.324 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C(C)C)c(OCC)cc1C 1531326675 SYQUAGLZQKNIOD-JFLMPSFJSA-N 484.438 6.214 30 40 JKEB C#CCCC1(CCOc2ccc([C@@]3(c4ccc(O)cc4)C(=O)Nc4c3ccc(OC)c4C)cc2)N=N1 1857794326 GPQRLVZTUFDYPB-GDLZYMKVSA-N 481.552 5.340 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cccnc1Cl 971484 YXEHVZVTTUGLNL-UHFFFAOYSA-N 492.866 5.147 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)cc(OC)c1OC 1434785 COGPFKUTHOWVOQ-RXAIFQJESA-N 492.522 5.970 30 40 JKEB CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)C(C)C 1441114 IMDZVIOBXYBAIO-NDEPHWFRSA-N 455.554 6.473 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cn(Cc2ccccc2)c2ccccc12 2188869 GWGPSYLRSDULOF-MGBGTMOVSA-N 482.627 8.152 30 40 JKEB CCCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc21 2250927 ZUKFGUZORWVWRT-UHFFFAOYSA-N 488.035 6.665 30 40 JKEB CCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 2261626 KKRIAXBMKIOCLP-CMHPDTEXSA-N 478.387 5.231 30 40 JKEB COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 3094426 IAOGZPLCFXJUPB-MHZLTWQESA-N 489.612 5.830 30 40 JKEB N#Cc1ccc(CSc2nnc(NC(=O)COc3ccc(-c4ccccc4)cc3)s2)cc1 3341491 ALVLVJCMGXVZNX-UHFFFAOYSA-N 458.568 5.387 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1Cl 9235441 LBYMRJOZKQKOJD-LJQANCHMSA-N 472.925 5.344 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)NC1CCCCC1)c1ccccc1N2 9264285 YYHCMWNXOURPBK-LGGPFLRQSA-N 481.596 6.696 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9270353 WIJOCPXKDWHQKL-QHCPKHFHSA-N 486.593 6.587 30 40 JKEB Fc1ccccc1Cn1cc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)c2ccccc21 9291712 LKWQKKZMLBAZQB-HIWRWHBISA-N 477.568 6.946 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(N(CC)CC)cc2OCC)C1=O 9295789 NQSYSVHRWYNYAO-KQWNVCNZSA-N 496.629 5.484 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 9302092 LSNFGFUFLGZJCG-QFIPXVFZSA-N 456.523 5.396 30 40 JKEB Cc1cccc(NC(=O)Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)c1 9311669 CZFKRQCCGNMUST-RDRPBHBLSA-N 452.558 5.176 30 40 JKEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 9334403 IZDQDOPUGMLFHE-VWLOTQADSA-N 490.987 5.857 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 9358640 SAZDFAORPIRCBE-HSZRJFAPSA-N 462.933 5.198 30 40 JKEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9846389 VGCLBZGQSDDUCT-LAJDHHRJSA-N 488.343 5.488 30 40 JKEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9846390 VGCLBZGQSDDUCT-NMLDKSGZSA-N 488.343 5.488 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc(Cl)cc1 9972632 LKISLSYIYJQIHS-UHFFFAOYSA-N 483.745 6.153 30 40 JKEB COc1ccc(O)c(/C=N/n2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\CCc2ccccc2)c1 12632371 AQADBLIZDATRGT-FQIAOMRXSA-N 497.542 5.975 30 40 JKEB COc1ccccc1N1CCN(/C(=N\c2c(C)cc(C)cc2C)Nc2c(C)cc(C)cc2C)CC1 13129807 JVCZRUDCHMTYMM-UHFFFAOYSA-N 470.661 6.468 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3cccc4cccc(O)c34)nc2-c2ccc(Cl)cc2)cc1 14406337 KQJULRBEHDYNTR-RWPZCVJISA-N 485.952 7.648 30 40 JKEB COc1ccc([C@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1 14608004 RGUGYCBXPGCDHD-JOCHJYFZSA-N 462.893 5.797 30 40 JKEB COc1cc([C@@H]2Sc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 14671916 YIDPZLWSAFHHFI-NDEPHWFRSA-N 471.622 7.176 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 16741604 WGISNIPOBLPBSW-OAQYLSRUSA-N 490.512 5.214 30 40 JKEB COc1ccc(CN2C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)S/C2=N\c2ccccc2)cc1 18084867 BUVGMLDMHCHVSM-HSHJPCDPSA-N 485.609 5.336 30 40 JKEB COc1ccc(CN/N=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1OC 20195740 QUMSHSZJKOUXES-LGJNPRDNSA-N 489.797 5.822 30 40 JKEB COc1ccc(N2CCN(c3oc(C(c4ccccc4)c4ccccc4)nc3C#N)CC2)cc1 27562305 ZWPXGJJJAUBUQP-UHFFFAOYSA-N 450.542 5.062 30 40 JKEB C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OC)cc2)c1 32720262 CBRUIBZZJMINHW-UHFFFAOYSA-N 478.614 5.129 30 40 JKEB CCOc1cc(C#N)cc(Br)c1OC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 32971912 JRNAECHHLOEKSC-OAQYLSRUSA-N 493.357 5.186 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl 33347428 GFXKHUFVVLTWSJ-QRVIBDJDSA-N 499.419 6.863 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccccc1Cl 33530029 MDVHKRPKGZOTKD-KKMKTNMSSA-N 479.842 6.301 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c1 34763538 XIBZHZKNAFEHQE-UXHLAJHPSA-N 476.536 5.140 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(OC)cc3C)C(=O)N2c2ccc(CC)cc2)cc1 59104230 PNUVZBUVERKYGW-BGTPXQLESA-N 456.611 6.937 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1cccc(F)c1 59135519 GCUPUGZYGWPJEM-HZHRSRAPSA-N 474.463 5.779 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2cccc(OCc3ccccc3)c2)sc2c1CCCC2 59198948 GRMPTKNUFOHIJS-NDZAJKAJSA-N 466.606 7.209 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc13)[C@H]1C=C[C@H]2CC1 101026935 FTHLIWXSBSTDGT-ZYXJHMLYSA-N 478.379 5.528 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCOCC3)c(C)c2)c1O 102430942 XQOSUWQXCUSUSP-FSJBWODESA-N 498.215 5.212 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 102891793 LNLOEMNDZMSPCM-CZNAVJSXSA-N 480.520 5.497 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102892451 ZNTKJGAJVYNHSF-BSQLHRRVSA-N 485.536 5.285 30 40 JKEB CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 199303420 PBDLWCKIQDSXPG-UHFFFAOYSA-N 488.162 5.652 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(OCC)c1OCC 214063730 KUYISBURTUZOHF-KGENOOAVSA-N 457.979 6.102 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 408603022 DWOZVOSFBHIISQ-UHFFFAOYSA-N 464.587 5.011 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccccc1OCC 408661376 MNCDOXQARRJMNZ-UHFFFAOYSA-N 496.648 6.740 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc([N+](=O)[O-])ccc3Cl)c2-c2ccccc2)cc1 408732892 UIXSEGTUPGRVLU-UZWMFBFFSA-N 491.978 8.432 30 40 JKEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408738196 QHYCUXNMTFTUJI-ZUICHYAESA-N 451.866 5.193 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)S2)cc1 408761062 HDCBDZHADOBHMF-MYYYXRDXSA-N 482.565 6.052 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408782258 GHGWTEWDVGTMLZ-MFOYZWKCSA-N 493.755 6.497 30 40 JKEB Cc1ccc(/N=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)o2)cc1 408814162 QJIQRPNZCVYCCP-MTDXEUNCSA-N 458.583 6.038 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)S1 408855742 CWDCTGAZDOKZRL-YUMHPJSZSA-N 498.051 7.615 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OCC 408883389 UIIMONVNWYIFFB-BOFDKALNSA-N 464.631 6.667 30 40 JKEB COc1ccc(C(=O)Oc2cc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)ccc2OC)cc1 408890833 ZXJNDSRHSBBFBU-HMAPJEAMSA-N 494.956 5.468 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1CC 408908529 AGRLOZFUHKAGTH-FUQOYWQNSA-N 487.581 6.360 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1cc(C)ccc1C 408908764 RUSNQEJEFQPRDZ-KIRHYLPUSA-N 471.409 7.494 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408915065 UIPGFILJUATZJD-UHFFFAOYSA-N 455.466 5.374 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(Cl)ccc4Cl)c3C)S2)cc1 408949841 CMIPXLSKGMYTBE-WSDLNYQXSA-N 486.424 6.691 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(C(=O)O)cc2)o1 408976454 RHYUOXCTGMXVOH-UHFFFAOYSA-N 460.526 6.045 30 40 JKEB Cc1ccc(-c2csc(N/N=C\c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)n2)cc1 408981208 ABVYZEWKFTYFME-WKIKZPBSSA-N 482.392 7.091 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O 408999520 UUMIKWZRABWLCL-XYGWBWBKSA-N 498.579 6.372 30 40 JKEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)C1=O 409049152 WHJGSRQCIACQQB-DEDYPNTBSA-N 472.360 5.096 30 40 JKEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)n2)cc1 409076163 YWIMRFVZYBXUID-RPPGKUMJSA-N 499.379 7.050 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c2C#N)C1 409081130 GIEODXWQCPPXDY-IBDNVKHUSA-N 472.610 6.799 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1cccc(F)c1 409094726 FOWDJEIGGZXYOG-ORBVJSQLSA-N 498.274 6.036 30 40 JKEB O=C1Nc2ccc(Cl)cc2C1=Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 409118933 VGLYZMHMMAIAGM-UHFFFAOYSA-N 470.381 6.259 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409202843 TWISFJMSDYWPLJ-KVSWJAHQSA-N 478.854 7.435 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 409217584 QJUBHQHOTGTBNM-FSJBWODESA-N 470.279 6.425 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccccc2)cc1 409218343 UJWSVLAWAMVZJO-FSJBWODESA-N 490.151 6.449 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S/C1=N/c1ccc(OC)cc1 409234519 LIYXAEYIMVFSOV-HRRUJZEASA-N 476.558 5.635 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409253498 VDJWWWQPLANIPU-SMDKXQNSSA-N 492.956 5.054 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1O 409275070 HSYHIYWLRCRSOI-UHFFFAOYSA-N 485.927 5.788 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc3c(c2)OCCO3)cc1C(C)C 409285672 WRGKPXGJSWJTBS-UHFFFAOYSA-N 469.541 5.157 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409308550 XYJMYVJFIZESSI-GFCCVEGCSA-N 493.199 5.289 30 40 JKEB CCOc1cc(C)c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409315915 XHGSAFQOHWSMIC-HNNXBMFYSA-N 486.410 5.661 30 40 JKEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 409357532 QRUULMBMQIBMFX-UHFFFAOYSA-N 497.835 5.755 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c(C)n1-c1ccc(Cl)cc1 409382543 OREQZTXWSGKVSP-WKULSOCRSA-N 455.901 7.483 30 40 JKEB CCOC(=O)[C@H](C)Oc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385151 QHEUCCMCVDHQNB-QCLOQBNLSA-N 491.547 5.429 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 673677 WQOBWRSZOWXOIK-SANMLTNESA-N 493.575 5.580 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1O 3085177 WVIGAFWABIZDMO-AUEPDCJTSA-N 456.227 5.761 30 40 JKEB CC(C)(Oc1ccc(/C=C/C(=O)c2ccccc2)cc1)C(=O)Nc1c(Cl)cccc1Cl 5846138 FRDZQCMQNOCJBD-DTQAZKPQSA-N 454.353 6.686 30 40 JKEB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc(C#N)cc3)n2n1 8609681 CDDRIAPOGMIETF-UHFFFAOYSA-N 475.581 5.342 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 8973723 WOVKYWWLNVBNDR-OAQYLSRUSA-N 478.932 6.180 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 9273213 TVDAMGVGORVIFT-JOCHJYFZSA-N 490.968 6.050 30 40 JKEB CC1(C)CC(=O)C(c2cc(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2-c2ccccc2)=C(O)C1 9330807 NEGHBYUPODDKKQ-UHFFFAOYSA-N 482.023 8.182 30 40 JKEB O=C(/C=C1/S/C(=N/c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1 9892276 AWRPWJUOXMETSZ-RLNMWHRDSA-N 469.900 5.908 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccc2ccccc12)c1ccc(Br)cc1 12657436 TWRVTABSDZOXKW-OBGWFSINSA-N 479.377 7.351 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N(C(C)C)C(C)C 13062735 CEEADMCZSVUJTF-FMIVXFBMSA-N 468.550 5.222 30 40 JKEB Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2-c2ccc(Cl)cc2)c1 13141901 PCZVHDFZWABTEJ-UHFFFAOYSA-N 488.016 5.935 30 40 JKEB Cc1ccc2cc3c(nc2c1C)S/C(=N/C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 13562158 OQNQYYDGYHGWLR-CWHMERMBSA-N 461.587 5.223 30 40 JKEB COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1c(F)c(F)c(F)c(F)c1F 19850877 CAJVEGJJBPAQPX-UHFFFAOYSA-N 489.444 5.754 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Cl)c1 20219199 NGEPVOVBZPDJBG-QFIPXVFZSA-N 482.964 5.015 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20233009 GWXIUJNCUBZCSN-DEOSSOPVSA-N 485.024 5.439 30 40 JKEB COc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c1 21722725 XBHYEACGGVAZSB-AREMUKBSSA-N 459.571 5.376 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccco1 25183051 NVKBRRAWDRANBS-DEOSSOPVSA-N 468.594 5.159 30 40 JKEB COc1cc(OC)cc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c1 32984229 QDGDJHGJLPIOSB-UHFFFAOYSA-N 455.919 5.007 30 40 JKEB COc1cc(/C=N/Nc2ccccc2)cc(I)c1OCc1ccccc1Cl 33405519 GJIXRQBELRNTRA-ZMOGYAJESA-N 492.744 5.978 30 40 JKEB Oc1ccc(Cl)cc1/C=N/c1ccc(N2CCOCC2)c(/N=C/c2cc(Cl)ccc2O)c1 67321434 SCMIHKKECZLOIG-VNRWOIRSSA-N 470.356 5.742 30 40 JKEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c(Cl)ccc2s1 72230152 ISFYLONPHUUZNW-UHFFFAOYSA-N 484.069 6.017 30 40 JKEB COc1c(Br)cc(/C=N/c2sc3c(c2C#N)CCCC3)cc1Br 100286233 KUCBVSBITBFYFJ-ZVBGSRNCSA-N 454.187 5.783 30 40 JKEB CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3=O 100744230 HYYIFEJGPOPWTL-ALIQJQADSA-N 469.710 7.234 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 100956974 YOGOZUKALDOICJ-YKQZZPSBSA-N 474.670 7.380 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccco3)sc2c1 102704673 WEPMZSRESPLYFI-NHFXJNLRSA-N 464.930 5.731 30 40 JKEB COc1ccc(C2=C(c3ccccc3)C(=O)[C@@]3(c4ccccc4)C[C@]23c2ccc(OC)cc2)cc1 104231865 PPNQYXWQSNEMSQ-ACHIHNKUSA-N 458.557 6.477 30 40 JKEB c1c(OC[C@@H]2CO2)c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)c1OC[C@@H]1CO1 114071278 WOGKNDVLXTXKRA-HEHGLKJGSA-N 490.684 6.177 30 40 JKEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(Cl)cc3)OC2)cc1C(F)(F)F 225954213 LNMZZXMWEZBZKO-UHFFFAOYSA-N 455.860 5.614 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 408531993 NDURXWJSOAQENK-RQBVCSNNSA-N 455.366 6.811 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccccc2I)S1 408552684 UROSCIJQOQQRAN-DHDCSXOGSA-N 454.720 5.145 30 40 JKEB C=CCOc1c(Br)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OCC 408556968 LHMFLMNNRBGQFI-FQEVSTJZSA-N 468.800 5.845 30 40 JKEB O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1ccc(Cl)cc1Cl 408576198 TWCCNYTXRFSBAG-UHFFFAOYSA-N 452.293 5.474 30 40 JKEB CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(-c2ccc(OCc3ccccc3C#N)cc2)c1C 408900951 AMUNTKFFZYLMIR-UXHLAJHPSA-N 486.575 6.351 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)N2CC(C)C)cc1 408909523 DJOGXVGJUOKAFE-JAYUVETPSA-N 475.570 6.732 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2CCc2ccccc2)cc1 408910985 IJJNYSSMLQGKPS-YWQSIKCOSA-N 477.973 6.403 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCC(C)C)c(OC)c2)S/C1=N\c1ccc(C)cc1 408912521 NIZPTWKXBIMHMT-KWLUMCIGSA-N 452.620 6.441 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)S/C2=N/c2ccccc2)cc1 408918651 NFUSOIAUFOZUOW-AGGBOBLOSA-N 460.555 5.517 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(Cl)c1OC 408934993 BXMMOWHUEWHBJA-NMJJDOENSA-N 458.989 7.243 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)c(Cl)c3)S2)cc1 408965930 XRYNHCYVZDWWPW-LPYMAVHISA-N 485.392 6.473 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(Sc2cccc3cccnc23)o1 408994248 YMMNFRLNTWWIMC-UYRXBGFRSA-N 463.971 6.524 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(OCC)c1O 409035187 OXFQQCKPSVSAEX-MDWZMJQESA-N 452.379 5.021 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(C(=O)O)cc1 409064901 IYEDAEJDGAPBPZ-WYMPLXKRSA-N 485.290 5.394 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1Cl 409199068 BGLUWVFRAQKEQG-YSURURNPSA-N 480.691 7.315 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409208715 CPVFQACIYHJKKZ-UVHMKAGCSA-N 464.827 7.209 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409298085 VZOOSGKXJCJVFI-AWEZNQCLSA-N 487.354 5.250 30 40 JKEB O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2c(F)cccc2Cl)C3=O)O1 575443261 RVKCVKXMLIDQLB-URMYYVDKSA-N 487.870 5.790 30 40 JKEB COc1ccc(CC[C@H](C)/N=C2/NCCCCCCOc3ccccc3Oc3ncccc32)cc1 643588223 AJECNSGBIRQWRC-QFIPXVFZSA-N 473.617 6.193 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)CC 1531277910 FCNYQIJRTCNXRZ-PHTPLWDTSA-N 486.410 5.741 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c2ccccc2cc2ccccc12 1531326616 LZFYHTMNBQNRAJ-OEZLLYBRSA-N 484.397 6.861 30 40 JKEB C[C@@H]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)c(C(F)(F)F)c2C1 663903 JPGNGTDQURXASD-GFCCVEGCSA-N 490.576 5.640 30 40 JKEB C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2sc3c(c2c1=O)CC[C@@H](C)C3 947689 XGCFWHJMKIHXMM-CQSZACIVSA-N 463.628 5.534 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O 1077142 PUFAQFAATXWXFI-JCQPUDPBSA-N 452.963 6.095 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 2073989 IRMDXRHQXVGXAW-NFQMXDRXSA-N 493.575 5.548 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 2151382 YBHYYZKCNSTJFB-RUZDIDTESA-N 484.983 6.013 30 40 JKEB C=CCc1ccccc1OCCSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1 2163904 RBCINRMJQBCAJS-UHFFFAOYSA-N 460.624 6.757 30 40 JKEB CCOC(=O)c1c(-c2ccccc2)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1C 2217961 CKZVSYKLSYHPJY-UHFFFAOYSA-N 450.947 5.734 30 40 JKEB Cc1cccc(/N=C2\S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N2c2cccc(C)c2)c1 2807310 QXBGVHPRCYAMCX-WITODYBWSA-N 490.628 7.691 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc3ccccc23)C2=C(CC(C)(C)CC2=O)N1 3098428 ZBOITZHFSQSLEK-MHZLTWQESA-N 451.566 6.187 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(Br)cc2)c1O 3141511 DUHCYOBFLWAFQA-UFWORHAWSA-N 477.978 5.829 30 40 JKEB C(#Cc1c2ccccc2c(C#Cc2ccccc2)c2c1oc1ccc3ccccc3c12)c1ccccc1 5395780 DEZBJTZFPUOSQD-UHFFFAOYSA-N 468.555 8.692 30 40 JKEB Cc1ccc(/C=C/C(=O)c2sc(-c3nc(C)c(C(=O)/C=C/c4ccc(C)cc4)s3)nc2C)cc1 5808936 GVTZGBOVXHXOOH-WXUKJITCSA-N 484.646 7.292 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)ccc3C)c2C#N)cc1 8441148 FPUFPEMFAGPWPA-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(c1-c1cccnc1)CCCC2 8448528 KYCGJYOVRCSBLL-UHFFFAOYSA-N 468.504 5.644 30 40 JKEB COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 8888188 UOJQOEARVSIAAS-UBIWRKRXSA-N 460.788 7.380 30 40 JKEB Cc1ccc(-n2c(N/N=C/c3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 9144772 CKTMMZCKBJOKRF-RWPZCVJISA-N 487.629 5.119 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(C)cc1 9183552 AMPPVFGROKAIER-PBBNMVCDSA-N 481.552 6.214 30 40 JKEB CCN(CC)CCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n12 9308466 ITBVXNJFOPVWHW-UHFFFAOYSA-N 460.025 6.056 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccccc1OC(F)F 9597195 VDPNPRJUNUFJCH-UHFFFAOYSA-N 454.454 5.106 30 40 JKEB CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1 9805256 AVJRABXGGVIUID-YKGWIAGDSA-N 467.613 6.521 30 40 JKEB C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 13529638 ZMAOKPMWBVUQPK-IWDJEAQTSA-N 462.678 5.698 30 40 JKEB biogenic CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C 13550258 PTDZOZGUYOSANI-RUZDIDTESA-N 490.987 6.001 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N2C)cc1C 13941031 NENLNBJVGIICIW-WXCADJMWSA-N 457.382 7.104 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(OC)cc2)c(C)c1 16729363 PRDNTGMQEJQVBM-AREMUKBSSA-N 494.632 5.103 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 20113780 VZJTZHOUQBRIEP-XSCYCRSJSA-N 484.684 5.708 30 40 JKEB biogenic COc1ccc(/C(C)=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)cc1 20160075 LYYWQCNZWLATKF-AASFFQPYSA-N 493.523 5.065 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccc(F)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 22572385 DYONAYFGVIMQGC-GOTSBHOMSA-N 463.552 6.314 30 40 JKEB Cc1cc(Br)ccc1SCC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C 32896045 FPQNRLOOMSZMAP-MTJSOVHGSA-N 474.420 5.273 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1cccc(F)c1 35366043 XTHFUWQBAMSXDI-BSVVFNILSA-N 477.583 6.138 30 40 JKEB CCc1cccc(CC)c1N(C(C)=O)c1nc(/C=C2/CCc3cc(OC)ccc3C2=O)cs1 96924529 WWJSZENHVKZQNW-STZFKDTASA-N 460.599 6.174 30 40 JKEB CCOc1ccc(/N=N\c2ccc(/C=N/c3ccc4c(O)cc(S(=O)(=O)O)cc4c3)cc2)cc1 100345096 DYMDTQFIRNBQNJ-IDLTUVIYSA-N 475.526 6.357 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102770903 AFNGIQRNZACZSV-YFVVEFNMSA-N 481.592 5.798 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccccc1 215649915 CTOJZIGBOOLHTB-ZRDURMIVSA-N 471.582 5.718 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1O[C@@H](C)CC 408595626 XNJFXUBVLVOECB-OFJBCHTGSA-N 451.317 5.484 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(Cl)c([N+](=O)[O-])c3)c2C)ccc1I 408769217 PMBBOQXFNPSILW-FOKLQQMPSA-N 493.732 6.319 30 40 JKEB Cc1cc(/C=N\c2ccc(C(C)(C)C)cc2)c(C)n1-c1ccc(I)cc1 408780119 SPMSSVVUWAYHHA-MYYYXRDXSA-N 456.371 6.747 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc2ccccc2c1 408813864 FSLXDDTVRZMDRB-USHMODERSA-N 477.585 7.388 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)cc1C(=O)O 408850627 PTOWLEFMUKQQAP-HZPABMAHSA-N 486.593 6.890 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CC 408908550 AJWXAOBFVXYQHI-MDISCOTOSA-N 471.409 7.440 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(OCc3ccc(F)cc3)cc2)sc2c1CCCC2 408919997 GDSXOGILIUUSTL-APTWKGOFSA-N 498.623 7.026 30 40 JKEB C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)N1C 408930046 RIELVLOWIHCJEC-GAGNVJRZSA-N 497.414 5.722 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408939141 LTEJRLQDPGWEBR-SZYPEGFDSA-N 485.027 7.881 30 40 JKEB CCCN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccccc1 409014293 WYSDXNOZDROXPT-QWKKMKHHSA-N 466.404 6.254 30 40 JKEB CCCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 409061317 CWMQZTAIGQEYTJ-XFKFKZEQSA-N 489.391 5.560 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)N(CC)C3=O)o2)cc1 409061726 GUMMZWPPOPTOPQ-NYWCVASISA-N 490.537 5.445 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCc1ccccc1C#N 409069517 JJTTZODHPQKLHC-KEBDBYFISA-N 487.375 5.355 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OCc1cccc2ccccc12 409092970 XEMIZGCERKPMHZ-IMRQLAEWSA-N 475.544 6.500 30 40 JKEB COc1cccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)c1OC 409181945 GYWHIQGDMPTCAI-SECKTWPTSA-N 463.965 5.124 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc(F)c1 409199409 CYNYLIQHKJPYHL-FDAWAROLSA-N 475.947 8.000 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(OC)cc4)N(CC)C3=O)c2C)cc1 409245580 WBXDRZVLLCDLON-QXTIGVTFSA-N 487.669 7.069 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(C)C)cc1C(C)C 409279779 IJCFHIHMIKDIBK-UHFFFAOYSA-N 469.585 6.173 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(N2CCOCC2)cc1 409293315 HQJBGYQPVHNVNV-UHFFFAOYSA-N 484.943 5.182 30 40 JKEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccccc1OC(F)F)C3=O 524732687 IQPJLRSSXSWXGZ-YLRSXTQRSA-N 465.408 5.100 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(CC)cc2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037875367 PXBSGIHOIPWVEO-OEZJKNOUSA-N 473.407 6.301 30 40 JKEB COc1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2cccs2)/C(=N/c2ccc(F)cc2)S1 1101407 BCIGMWSOEHDIFD-ZPKJPUMHSA-N 469.563 5.056 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(Cl)c1 1409582 OXZYGFKXDFQNSL-KCWXNJEJSA-N 471.000 6.959 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1413504 XSUXYGHMEZAHEB-MHZLTWQESA-N 480.564 5.560 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)cc(OC)c1OC 2092521 ZHGLLDAXBIHKEM-HSIVCTKQSA-N 474.582 6.138 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)sc2c1CCCC2 8424654 DJZBLGXOCROOSG-UHFFFAOYSA-N 482.634 6.353 30 40 JKEB CCCCCCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccccc3C)o2)cc1 8435553 LWABWKFVOYDOOP-UHFFFAOYSA-N 476.705 9.572 30 40 JKEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)S1 8820841 KVGMUJUXKHWVHJ-IWIPYMOSSA-N 495.000 6.218 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8988155 XFJINVFSZXQFOM-JOCHJYFZSA-N 485.521 5.604 30 40 JKEB CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/Nc1c(Cl)cc(Cl)cc1Cl)OCO2 9344462 GSUMOOZTXLVRTE-KIBLKLHPSA-N 486.783 5.241 30 40 JKEB COc1ccc(-c2oc(NC(=O)c3ccccc3OC)c(C#N)c2-c2ccc(OC)cc2)cc1 9731066 BGFCZEMMSVLBPM-UHFFFAOYSA-N 454.482 5.763 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9763883 LEDWWOKLVRIRSV-MRXNPFEDSA-N 465.745 5.886 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3Cl)nc(=O)c1[C@@H]2c1ccncc1 9781090 IOOMOJWQEABLFM-LJQANCHMSA-N 479.005 5.311 30 40 JKEB CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCCCC2)cc1 10343859 LNZICPRGYZZDRN-MUUNZHRXSA-N 489.685 6.037 30 40 JKEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccc(OC(F)F)cc1 12540409 PMUQUKIGHHMDSJ-WYMPLXKRSA-N 496.879 5.096 30 40 JKEB C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N 12549999 GDHQDLBMXQIHLW-KRWDZBQOSA-N 457.534 5.123 30 40 JKEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 12600556 CPMATKLNUCDMGV-UZKOGDIHSA-N 451.588 5.870 30 40 JKEB COc1ccc(/C=C/c2nc3c(c(-c4ccc5c(c4)OCO5)c2C#N)C(=O)c2ccccc2-3)cc1 12951771 PMAKVRKUIWWTJK-XYOKQWHBSA-N 458.473 5.739 30 40 JKEB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 13041235 RUTGGNZJJJGYIK-UHFFFAOYSA-N 493.972 5.046 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCCOc1ccccc1F 13098213 OSQFMADXCGAGND-UHFFFAOYSA-N 461.562 6.020 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1c(CC)cccc1CC 13843977 HDXZATTYOYBYNZ-UHFFFAOYSA-N 492.689 6.196 30 40 JKEB CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccc(C)cc1)CC[C@@H](C(C)(C)C)C2 15945870 YZCNOFFRFBSSCI-BCTLRTMBSA-N 474.670 7.609 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C\c3ccc(C)o3)sc3c2CCCCC3)cc1 15945878 YCJVNWSJAIXRDP-YSMPRRRNSA-N 450.560 6.098 30 40 JKEB CCOP(=O)(OCC)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 16158879 SLXSBHJRVOBBGZ-QJOMJCCJSA-N 490.331 5.562 30 40 JKEB Cc1ccc(/N=C\C=C(\Nc2ccc(C)c(Cl)c2)c2ccc(Br)cc2)cc1Cl 16312804 FVSQSVSAGLPZSJ-NWVFTJPISA-N 474.229 8.228 30 40 JKEB COc1cc(OC)c(NC(=O)[C@@H](Sc2nc(C)cc(C)c2C#N)c2ccccc2)cc1Cl 17127153 PSTMVFDTUILAON-QFIPXVFZSA-N 467.978 5.713 30 40 JKEB CCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 21722052 SNJJQZFBFOZVRE-MHZLTWQESA-N 457.599 5.930 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccc3ccccc13)n1nc(C(F)(F)F)nc1N2 22529357 PGNGSBGQJJYYRP-LHSJRXKWSA-N 450.420 5.459 30 40 JKEB Fc1ccc(/C=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1Oc1ccccc1 33679994 GCJFRUBZMHTMCI-MXAYSNPKSA-N 468.351 6.950 30 40 JKEB CCc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 100160563 BRGMPTFDQMIALR-STKMKYKTSA-N 461.008 8.778 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N/c1ccccc1 100233601 ZGBRUIKJFPOEGR-DRMKFXMXSA-N 466.946 6.312 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 102715086 NPTNRYLQEUCTFB-MRJHHRETSA-N 497.345 5.161 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102727329 VQQGDVQFYBVVMY-TXTDGAROSA-N 493.559 6.097 30 40 JKEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 102987391 BZSOAWFXTYYUTG-AQWTWLKTSA-N 466.512 5.149 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)ccc1OCC(=O)O 103533416 VGQYPUZWPMYDIF-MTJRWTQQSA-N 488.565 5.584 30 40 JKEB C=CCOc1c(Br)cc(/C=N/c2sc3c(c2C#N)CCCC3)cc1Br 408741356 PIMLVCFOBMGYNS-FOKLQQMPSA-N 480.225 6.339 30 40 JKEB COC(=O)c1ccccc1/N=C\c1cc(C)n(-c2ccc(I)c(C)c2)c1C 408774826 DAJSNTCFVQZQPU-CFRMEGHHSA-N 472.326 5.544 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1OCC 408817374 WEBAIGLFXAGHTD-UHFFFAOYSA-N 462.378 5.476 30 40 JKEB COC(=O)c1cccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c1C 408845268 LUAXPBZBCMJFMN-FOKLQQMPSA-N 464.768 6.692 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Br)cc3)S2)cc1 408961858 OSENFTJYQCSEHP-HYARGMPZSA-N 479.399 6.228 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)c2C)c1 408967237 PKKXJWMNFJKYIY-IWIPYMOSSA-N 473.598 5.779 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1 408967607 WCUKARPDZJSAEA-ODLFYWEKSA-N 454.891 5.198 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl 408997298 MOAIFSCYXDILGS-AQTBWJFISA-N 474.365 5.549 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3cccc([N+](=O)[O-])c3)sc3c2CCCCCC3)c1C 409015997 QCODJXSZRIWVCY-JVWAILMASA-N 461.587 6.935 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(F)cc3)cc2Br)C1=O 409042852 DAYNIICDNZLWTB-RGVLZGJSSA-N 490.350 5.235 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 409064237 CSTADFHLKIDLNY-YBFXNURJSA-N 460.349 5.259 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409072106 BGHHQQRZYHSHJU-WGOQTCKBSA-N 461.474 5.960 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1ccc(Cl)cc1 409112446 CVCHHJMXLMBSGZ-UHFFFAOYSA-N 451.994 7.057 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409129625 VBZWLZAKAJQFQV-PCLIKHOPSA-N 495.616 6.758 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409133449 MNOHCBKKIQCENZ-LDADJPATSA-N 464.381 5.086 30 40 JKEB Cc1cccc(NC(=O)COc2c(Cl)cc(/C=N/c3cc(Cl)ccc3C)cc2Cl)c1 409209987 HNJFNIMBQFTOEA-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)o2)cc1C(C)C 409284889 SBYDNPLMEWDTID-UHFFFAOYSA-N 484.600 5.969 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(C(C)C)cc2)cc1C(C)C 409291508 CVTIJTGKVSQOTK-UHFFFAOYSA-N 453.586 6.510 30 40 JKEB CCOc1cc(N(C)C)ccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409310312 UJFACQOBDRAVAH-HNNXBMFYSA-N 471.399 5.019 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2Cl)c1C 409322177 KXGKJOCXMDQUTI-UHFFFAOYSA-N 497.824 6.055 30 40 JKEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 1531351117 LOGPQRKCEDOYBL-JVWAILMASA-N 498.421 5.520 30 40 JKEB C=C(C)[C@@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037879008 AZENFMMECLYBIP-JCPVEWQXSA-N 483.048 7.243 30 40 JKEB O=C(O)C[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 704227 VMGNIBOYGUIGBR-HYBUGGRVSA-N 475.928 5.177 30 40 JKEB Cc1ccc(S(=O)(=O)O[C@H](c2ccc(Cl)cc2Cl)[C@@H]2OC(=O)c3ccccc32)cc1 1635308 SIEHHOUPNOKFPY-NHCUHLMSSA-N 463.338 5.660 30 40 JKEB CCCCCn1c(NC(=O)c2cccc(Br)c2)c(C#N)c2nc3ccccc3nc21 2286882 CIJDKFRIALIIAJ-UHFFFAOYSA-N 462.351 5.661 30 40 JKEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccc(Cl)cc3)c2ncn1CCC1=CCCCC1 2434200 FSZBWOOLQQSDPO-OKCVXOCRSA-N 482.975 5.721 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccc(F)cc1 2621276 KFHMRIOTANJLHR-UHFFFAOYSA-N 460.509 5.614 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)c(C)c1 4109155 MZGMILWTYOARBW-SLJQUXCSSA-N 459.596 6.188 30 40 JKEB C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 4683791 VGTIQIQOBZXZAI-IODDZSIWSA-N 452.679 6.586 30 40 JKEB O=C(O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C/c1ccccc1O 5119214 BUXWGKGRZZJOEZ-PLUOQXPISA-N 467.590 5.990 30 40 JKEB c1ccc(Sc2cccc3c(-c4ccccc4)c4cccc5c4c(c23)C[S@+]5c2ccccc2)cc1 5124940 VZSRXYRTFMXPOT-DHUJRADRSA-N 483.681 9.361 30 40 JKEB COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 6444329 ZDERFNIMTSFBCI-JOCHJYFZSA-N 497.389 5.078 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC 8438705 AWPBPUVSNVWYEJ-SANMLTNESA-N 482.536 5.006 30 40 JKEB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C#N)cc2)cc1 8625047 VVUHZLZSCSATED-UHFFFAOYSA-N 462.962 5.672 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C 8772007 ZKGLTWLCZPWAAF-LJQANCHMSA-N 494.569 5.220 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9008312 GFWZBAHUIYYPOZ-NRFANRHFSA-N 460.486 5.227 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(Cl)c1)c1ccco1 9066582 QDJLMTYHBATSHD-GOSISDBHSA-N 454.866 5.465 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1 9144686 SOXDKTRJTYBWJG-ACSYHNTCSA-N 486.999 6.659 30 40 JKEB Fc1ccc(COc2ccc3ccccc3c2/C=N/NCc2c(Cl)cccc2Cl)cc1 9197662 ROZSEWFOMJCLRF-IPPBACCNSA-N 453.344 6.988 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 9274033 RCPIOMPANGGPGG-HXUWFJFHSA-N 480.998 6.411 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c(Br)c(Br)c1O 9310361 COFGFRCMRQKHTJ-UKTHLTGXSA-N 498.196 5.208 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 9404136 SHJFOCQYQJTSGO-UHFFFAOYSA-N 463.584 5.065 30 40 JKEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2Cl)C3=O)cc1 9420426 VZGISQHDQWIPQF-FBHDLOMBSA-N 477.321 5.386 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3ccc4c(c3)OCO4)C3=C(CC(C)(C)CC3=O)N1CC2 12888979 AUKDOVSWGRJZLV-LJQANCHMSA-N 459.542 5.072 30 40 JKEB biogenic CCOc1cc(/C=N/Nc2ncc(Cl)cc2Cl)ccc1OCc1ccc(C(=O)OC)o1 12898342 ZRRRPGTVTWWOPL-KIBLKLHPSA-N 464.305 5.192 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cccc4ccccc34)NC2=O)cc(Br)c1OCC#N 13914670 UMWHDSITOKNIEV-MOSHPQCFSA-N 494.370 5.405 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCCC2)c1O 16194685 OMYKXNUNYBFBCW-WSDLNYQXSA-N 468.189 5.667 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 16732474 HWSLRFOVHQLKQL-JOCHJYFZSA-N 457.954 5.087 30 40 JKEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(CCCC)CCCC 17146915 MMQVMKLJNDUXAA-NMARXLBESA-N 471.726 7.566 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C\c3ccc(Cl)cc3)cc2)o1)Nc1cccc(Cl)c1 18058759 POBHCSOUSLJWRT-ZMFRSBBQSA-N 483.380 6.525 30 40 JKEB O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 20674369 OQFUYYGKXGGIMG-UHFFFAOYSA-N 471.000 5.585 30 40 JKEB COc1ccc(C2C3=C(C[C@H](c4ccccc4)CC3=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 22711816 VWUYLHBEOBHNMV-ZEQRLZLVSA-N 475.588 6.184 30 40 JKEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-])c1ccc(Cl)s1 25392458 YZYOVNTXFVANMQ-HYARGMPZSA-N 478.983 5.563 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/C2=N[C@H](c3ccco3)[C@@H](c3ccco3)S2)cc1 59461387 GUSSJHUXAOBGJB-RONFPKJASA-N 462.958 7.109 30 40 JKEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(Cl)c(C(F)(F)F)c1 100262163 OLBBLVRNJSQCFD-LXVDQLDESA-N 476.307 5.602 30 40 JKEB O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 100394177 BPTYRDFLOAZMJQ-FOCLMDBBSA-N 490.386 8.173 30 40 JKEB CCCCCCCCCCCCn1c(NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 101461467 NYSFZFVOJFIXGI-UHFFFAOYSA-N 453.631 5.265 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102523511 WZPQJSRYWNIJRM-MOBKVPTQSA-N 458.539 5.947 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 102678309 DSYJVVFIHVOASW-VEEOACQBSA-N 484.640 7.677 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2/SC(Nc3ccc(C)cc3)=NC2=O)cc1OC 108159409 PUUAACQFHJVTGE-HAVVHWLPSA-N 487.065 7.479 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O 118916069 FXBIRHRIYHYRSO-NVQFUGGQSA-N 460.536 6.471 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)S2)c1 408544808 XQIRAAAALCKEMZ-UUYOSTAYSA-N 457.511 5.181 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Br)c4)NC3=O)c2C)cc1C 408743663 WWCOREMTIIANMD-UUYOSTAYSA-N 480.431 6.365 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)OC)cc4C)c3C)S2)cc1 408765821 YFYXSHVXPAPDRK-IWIPYMOSSA-N 473.598 5.643 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(Cl)c1OCc1ccc(Cl)cc1 408818859 YOOLNGBIZYAFLG-IPPBACCNSA-N 485.436 7.534 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cn(C)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 408918815 PIUMPTABFVDAJE-KBVAKVRCSA-N 461.521 6.745 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)c(C)c1 408995187 APIQRJPFDKGBIM-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12 409065442 SGMVSEOHVVLIEE-AMVVHIIESA-N 483.421 6.931 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCC(=O)O)c(Cl)c1 409073872 NUIXMQGHSJCSBX-UHFFFAOYSA-N 493.383 5.857 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1 409080310 MVVQUIYBZZXMHJ-ODLFYWEKSA-N 458.728 6.570 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OCC 409148325 YLRVDPSVDHIWHM-UDWIEESQSA-N 480.424 6.029 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 409158222 QXCBPHYRUQDQNF-DHRITJCHSA-N 483.980 6.451 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1OC 409213571 SFMBMLTZOIZRSB-OEAKJJBVSA-N 459.283 5.851 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(F)c(N2CCCC2)cc1C 409320603 CBTXCHZBIPAQQX-OAHLLOKOSA-N 485.401 5.602 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(C)c(Br)c3)c(C#N)c2-c2ccc(C)cc2)cc1 409355917 FKBYBGXQXJPSPT-OKCVXOCRSA-N 469.382 7.924 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2ccccc2)c1 409405182 NANYPMMAHWLXOU-UHFFFAOYSA-N 474.564 5.591 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1Cl 1531229819 IEWJVCCMVYFPNZ-WYMPLXKRSA-N 478.774 5.054 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC)ccc2ccccc12 1531242285 BYTFDOKBMIWXIR-AFUMVMLFSA-N 450.336 5.156 30 40 JKEB COc1ccc(/N=C2\NC(=S)N(c3ccc(I)cc3)C23CCCCC3)cc1 721547 YAUUOQLSFOTAKN-UHFFFAOYSA-N 491.398 5.427 30 40 JKEB CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1OCc1ccc(Cl)cc1Cl 1007328 LBPBXLONOYVUAC-NRFANRHFSA-N 465.402 5.353 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cc(C)ccc3C)N(c3ccccc3)C1=O)S2 2055913 PZWAQKFCOYRGDG-SCMILFJUSA-N 473.623 6.491 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1 2151399 XPOKZKWWZPOBEG-SANMLTNESA-N 499.010 6.321 30 40 JKEB CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)sc2c1CCCC2 2185143 XJAOLXYSPKARII-UHFFFAOYSA-N 459.567 5.674 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 2772112 OCOHEIAFHKWTEI-ZBLYBZFDSA-N 475.585 5.327 30 40 JKEB O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(Cl)c1Cl)Nc1ccccc1N2 4065569 KBIXISSHRPKECD-BZQUYTCOSA-N 469.799 7.626 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(Cl)c1Cl 6474319 UPUMWLUSCDVFSC-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB COc1ccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[C@H](C(C)(C)C)CC3)cc1 8425870 ULYSMTOKUQVJHC-GOSISDBHSA-N 476.667 6.816 30 40 JKEB CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1 8432808 VCXAZUKCSHWIMJ-WHLCRQNOSA-N 457.017 7.617 30 40 JKEB COc1cc(/C=N/NCc2ccccc2Cl)ccc1OCc1ccc(Br)cc1 8811356 PZJNRCHKALAVDK-DHRITJCHSA-N 459.771 5.814 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)cc2)c1 8983262 XFXWOAYTTRMFAL-UHFFFAOYSA-N 474.941 5.121 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1C 8996799 GWXJDGOSJCUEMI-DEOSSOPVSA-N 484.577 6.013 30 40 JKEB C[C@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 9087617 LLHBYJHDXPSLDI-BIUWJUGZSA-N 494.529 5.167 30 40 JKEB COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)OCc2ccccc2)c1C#N 9144839 LIWMCTSGLNFLAQ-UHFFFAOYSA-N 466.562 6.131 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 9244316 PWUNWUDYDNEPHW-NXLSWJSLSA-N 485.024 5.138 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)c1ccco1)c1ccccc1N2 9264272 VGDZHSSBMFPEHJ-UZTOHYMASA-N 450.494 6.087 30 40 JKEB Ic1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 9311752 LFPDUYIQGUHNKJ-LPYMAVHISA-N 497.300 5.002 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9311878 SUVYPAIOLOSCEU-WINIVTDRSA-N 481.548 5.353 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C1=O)cn2C 9422414 PDHBFABNBLEQQP-LGJNPRDNSA-N 483.520 5.234 30 40 JKEB O=C1/C(=N/Nc2c(Cl)cccc2Cl)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 9498166 MLVXBMQNVQHBEG-LKUDQCMESA-N 454.273 5.121 30 40 JKEB COc1cc(/C=C/C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)ccc1OCC#N 10992780 IVALDGDXYVNRRF-FYWRMAATSA-N 480.520 5.196 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 12861742 VGITXYOIOWWGEO-DIDQOILCSA-N 478.697 6.941 30 40 JKEB C=CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nnc1-c1ccc(OC)cc1 13112316 JQAQNXLMHSPJQA-MRXNPFEDSA-N 479.631 5.061 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccccc1OC 13134194 STMCCALRANZAAY-UHFFFAOYSA-N 497.624 5.998 30 40 JKEB CSc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18197079 TXDHLXRZLPIJDS-SBUREZEXSA-N 485.634 5.907 30 40 JKEB CC(C)CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20635474 PEAAWINVWKXCFY-JOCHJYFZSA-N 461.610 5.039 30 40 JKEB C=CCc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 27792550 POQCRSIVOLJPCA-QHCPKHFHSA-N 451.570 5.673 30 40 JKEB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=N\Nc2ccc(Cl)cc2)cc1 32598108 AVGJAGYILFWZOZ-HTUBYUKXSA-N 489.988 6.191 30 40 JKEB C=CCN1C(=O)/C(=N/N=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)c2ccccc21 33043988 ZREUNJHOUMTTJS-HPZKLJPZSA-N 479.515 5.468 30 40 JKEB Cc1ccc(CNc2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)cc1 33324437 SINLYIDSLXXUCG-UHFFFAOYSA-N 464.319 6.068 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 33927836 GNESEKUIZGCCNM-FTVBGQFJSA-N 459.542 5.119 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4O)c3)nc2c1 38180008 YVIYSQBGLKDVHL-HWDKICEFSA-N 483.793 7.880 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3ccccc3[N+](=O)[O-])sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 59463793 HUBFSYWWFGKILA-AFUMVMLFSA-N 458.499 6.661 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc2ccccc12 100005495 SUWQHOKTPUMGQN-MEFGMAGPSA-N 490.386 5.916 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(Cl)c3)S2)cc1 100172505 JDUSBUBLJVUKFR-FPCFPJRVSA-N 488.053 6.198 30 40 JKEB COc1ccc(Nc2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nc3ccc(OC)cc23)cc1 101537343 JFJOHRVGNRMRGT-UHFFFAOYSA-N 466.328 6.669 30 40 JKEB CN1[C@@H]2CC[C@@H]1/C(=C/c1cc(Br)cs1)C(=O)/C2=C\c1cc(Br)cs1 103658285 DQJTXZQPORNXPI-PDZYWCJKSA-N 485.266 5.847 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C(C(=N/Nc2ccc([N+](=O)[O-])cc2)\c2ccccc2)/c2ccccc2)cc1 104138413 WRYWTMLNQOCMDG-IDDWGTJGSA-N 480.484 5.836 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccc(Br)c1)C2=O 118916126 PNKGRZGCYRYABN-VVENWQDZSA-N 455.436 6.335 30 40 JKEB C=CCn1c(C)c([C@@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2C(=C)C)c2ccccc21 257236942 HEMAJYHMACVFPO-JYFHCDHNSA-N 464.650 6.807 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3cccc4ccccc34)S2)cc1 408530512 JNYHMFODAJGLIX-ONUIUJJFSA-N 450.563 6.619 30 40 JKEB C#CCOc1c(Br)cc(Br)cc1CNc1ccc(Cl)cc1Cl 408609876 PGCNBWZVXOOEIZ-UHFFFAOYSA-N 463.984 6.143 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cccc(Br)c3)S2)cc(C)c1Br 408752016 FLUOPVYKCPVTGO-DHDCSXOGSA-N 466.198 5.720 30 40 JKEB COc1ccc(NC(=O)COc2ccc(/C=N\c3ccc(OCc4ccccc4)cc3)cc2)cc1 408802705 GIEGPMKTQQCJDE-FSGOGVSDSA-N 466.537 6.042 30 40 JKEB O=C1NC(=Nc2cccc3ccccc23)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408807356 BXZATXJYLASAJW-XYGWBWBKSA-N 470.981 6.964 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C1=N\c1c(C)cccc1C 408910358 KGYAICMGYYQBPW-VNKJZNQASA-N 483.612 7.069 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)ccc1OCC(=O)O 408912575 NZBVAWJWHYREKG-NLKMGNHLSA-N 468.575 5.260 30 40 JKEB CC[C@@H](C)n1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21 408916340 CCVUMSSOFVOINS-WFFPWDOVSA-N 455.583 7.010 30 40 JKEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c(Br)cc1OCc1ccc(F)cc1 408933378 IZSQCJUMAXNJDP-NVJOKUIPSA-N 497.286 6.641 30 40 JKEB COc1cccc(/C=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)c1OC 408974984 IFTBEZIOWOOLRJ-JFLMPSFJSA-N 488.569 6.465 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCc1ccccc1 408986467 MDHKBPUGOSPRIB-UQQQWYQISA-N 496.563 5.232 30 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COc1cc2c3c(c1)/C(=N/c1ccccc1)C(=O)N3C(C)(C)C=C2CN1CCN(c2ccccc2)CC1 618256012 DCSIEEMGCLENJH-BLCKFSMSSA-N 492.623 5.160 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC#N)c2ccccc12 1531245218 WZKCUACWNJRVAA-PJAVDKHJSA-N 476.378 5.341 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)cc1O 714745 CFMDYAQILNGYAK-UHFFFAOYSA-N 475.379 5.564 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCC4 1816175 MGBUQOPFOXRBNE-UHFFFAOYSA-N 452.649 5.955 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 2063676 YZXIUMSZNILEHS-MHZLTWQESA-N 473.613 6.213 30 40 JKEB CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 2188282 FLDOWISORVTVDN-HXUWFJFHSA-N 474.454 5.189 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccc(F)cc1 2617652 ISNOIMDFXHMULA-UHFFFAOYSA-N 493.514 5.391 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1cccc(C)c1 2636920 QROLWRPPSONMGM-VWLOTQADSA-N 468.626 6.528 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 6246539 SXBDMKFDIHIORX-QFIPXVFZSA-N 477.633 7.332 30 40 JKEB CCOc1ccc(N2C(=O)/C(=C\Nc3sc4c(c3C#N)CCCCC4)c3ccccc3C2=O)cc1 6270310 YBPHDCIMNBJEIB-ULJHMMPZSA-N 483.593 5.927 30 40 JKEB COc1ccc(Oc2cccc3c2C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)[C@H]3c2ccccc2)cc1 8733568 UWGWFQPCJYQVHS-DFHNYRCZSA-N 487.599 7.522 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821096 KZYIAPFSAQZUST-LICLKQGHSA-N 460.298 6.053 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)C)cc2)cc1 9065527 XENFZYNANZDENJ-QFIPXVFZSA-N 462.571 5.837 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2c(Cl)cccc2Cl)C3=O)cc1 9209748 AJKADMVPIMCLIK-UUYOSTAYSA-N 455.293 5.975 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9275570 QDDMHXHREWFIRC-AEJUBQKPSA-N 470.481 5.176 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9464920 HHNFUNPRFHQGKX-MMTVBGGISA-N 497.591 5.620 30 40 JKEB C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4cn(CCC#N)c5ccccc45)o3)cc2C1 9469362 UYUITRCRWXOBPZ-HNNXBMFYSA-N 462.600 5.766 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2F)c1 9822112 LOAKRULGLRCVLG-UHFFFAOYSA-N 479.360 5.766 30 40 JKEB Clc1cccc(Cl)c1COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 11992522 TZLLFMPASKXNOI-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB C/C(=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1c(O)ccc2ccccc12 13765320 HSVWVJCZRWETLY-UHBFCERESA-N 483.369 6.754 30 40 JKEB Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859820 PQJGJTWFXMOVPS-GFCCVEGCSA-N 459.358 5.455 30 40 JKEB CCn1c(SCC(=O)Nc2ccccc2C#N)nc2c(-c3ccc(C)cc3)csc2c1=O 16846235 ARIOQHIICPBRSJ-UHFFFAOYSA-N 460.584 5.056 30 40 JKEB Cc1ccc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 16957625 HDPZGEIGUACCAU-ISLYRVAYSA-N 461.590 7.176 30 40 JKEB in-vivo Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 17143391 LDTJLMXPRPQLOJ-GCKNNOKVSA-N 466.629 6.526 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4c(C)cc(C)cc4C)C3=O)n2)cc1 18105385 SLVCJORDFLSADD-GKPLWNPISA-N 495.608 5.963 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(F)cc2)c1 18250720 DJRTZFBDRLDZCA-MMTVBGGISA-N 456.517 5.755 30 40 JKEB C#CC(C)(C)NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 19945559 GNMJXOFDAKYWFD-UHFFFAOYSA-N 481.017 5.186 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1 20423879 RSPXKDBBYCPNRV-RPPGKUMJSA-N 474.800 7.589 30 40 JKEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22255910 KREOOXWIDQZVLI-HXUWFJFHSA-N 450.970 5.130 30 40 JKEB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3sc4c(c3C#N)CCCC4)o2)cc1Cl 22739084 PCVAODHAULPBKK-PKNBQFBNSA-N 482.030 6.247 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCc3c(Cl)cccc3Cl)c(OCC)c2)SC1=S 26580614 KCPCKCKGYKQUGV-NDENLUEZSA-N 480.438 6.358 30 40 JKEB CCOC(=O)c1c(-c2ccccc2)csc1/N=C/c1c(O)c([N+](=O)[O-])cc2oc3c(c12)CCCC3 38168742 ABNBTASHGAZIBF-UVHMKAGCSA-N 490.537 6.581 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1cccc(F)c1 100936405 RMKYSUVGKWUYIC-LUAXBZEPSA-N 492.528 5.345 30 40 JKEB O=C1C(Sc2ccc3c4c(cccc24)C(=O)N3)=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc21 102499143 ASXGHKXYOZIHIL-IADYIPOJSA-N 496.569 5.456 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCc1ccccc1C#N 113834298 KTSHTVYYTWXSRK-FSJBWODESA-N 476.554 5.691 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2[C@@H](C)CC1(C)C 223534586 ILHXLASISKSNHL-GDQJUUMQSA-N 481.665 7.607 30 40 JKEB CCCCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 301054340 OXXNTXVXBWLYQE-IOTUKHIESA-N 456.711 7.961 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)c2C)cc1 408586939 DDIWAAAVPVVXOD-QXUDOOCXSA-N 499.570 7.430 30 40 JKEB COc1cc(/C=N/N=c2nc(O)c3ccccc3n2-c2ccccc2)ccc1OCc1ccccc1 408732868 UFYKWFDAQUXHPZ-NDZAJKAJSA-N 476.536 5.254 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(I)o1 408755358 UGVORVHAGPCGIN-POHAHGRESA-N 465.099 5.083 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(OC)c1 408855409 DCLNASRALFXZFB-VEILYXNESA-N 461.631 6.485 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 408863430 OGRTZVFYWSDWPU-UUYOSTAYSA-N 452.938 6.258 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1[N+](=O)[O-] 408880543 JPGLDLWGIBNCJC-OKFLVUJMSA-N 451.548 5.786 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 408896261 JWYILZYDQIUGGI-UHFFFAOYSA-N 497.679 7.361 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccc(Cl)cc3Cl)c3ccccc13)C1=C(CCCC1=O)N2 408897324 MOVJZJWTNDUYND-UHFFFAOYSA-N 491.418 6.697 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(Cc2ccco2)C1=O 408918454 KQXXRLAJXPWHEW-XMVKSMNGSA-N 491.572 6.534 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O 408918882 QDTSAODGJCUELI-FYJGNVAPSA-N 468.361 6.395 30 40 JKEB CC1(C)CC(=O)C(=CNc2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)C(=O)C1 408927710 XFXCLYZYJOPLDV-UHFFFAOYSA-N 464.363 5.556 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cc3C)c2C)S/C1=N/c1ccccc1 408928587 CLIDUZPUUMUYRQ-PTGCCOHDSA-N 473.642 6.351 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408936049 JTQNJJRXPUZMEX-HMIXUQBKSA-N 497.038 7.636 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)c2C)cc1C 408978945 BAIFIANVQJQOPE-FDAWAROLSA-N 487.713 7.464 30 40 JKEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1Cl 409053771 PGTLTBNNMGNOEO-ZHZULCJRSA-N 483.973 5.075 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc2ccccc2c1 409061840 IWWWDTYNIMTLRW-OGLMXYFKSA-N 466.566 5.857 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccccc1F 409072176 IYMHFACMOZYAFF-KOEQRZSOSA-N 470.544 6.338 30 40 JKEB Cc1cccc(COc2ccc(Br)cc2/C=N/Nc2ccc(C(F)(F)F)cn2)c1 409075883 UYQHNBKUKSEJJE-LUOAPIJWSA-N 464.285 6.196 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc21 409091170 PXURBNJPFPDHIX-RDYICOSNSA-N 461.631 6.348 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OC)c1OCc1ccc(Cl)cc1Cl 409111098 AUIXGHQPACTKES-UHFFFAOYSA-N 476.831 7.883 30 40 JKEB N#Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)sc2c1CCCC2 409119953 RHFMGCXWZIHGRS-DHRITJCHSA-N 453.976 6.962 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409136047 WFHSJNPRKARKHE-FYJGNVAPSA-N 493.357 5.269 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc4ncccc4c3)c2C)S/C1=N/c1ccc(F)cc1 409235015 AOMSSKIRHBEXNE-VOEQRCGISA-N 470.573 6.405 30 40 JKEB Cc1ccc(C)c(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)c1 409255368 JUKHQHFJFBIMIX-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB Cc1cccc(Cn2cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c3ccccc32)c1 409292717 FXWGIBBASINTRK-UHFFFAOYSA-N 474.608 6.638 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc3c(cc2C)OCO3)cc1C(C)C 409305002 LJWULGMDYKNNMM-UHFFFAOYSA-N 469.541 5.423 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)C2=O)s1 409335625 KSTCYQPKJJCVBI-OZSIIKSNSA-N 493.057 6.483 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)s1 409337663 XFMBIQQWBAJRTG-DCKZGQGYSA-N 462.575 5.660 30 40 JKEB O=C1C[C@H](c2cccc([N+](=O)[O-])c2)c2c(ccc3c2O/C(=C\c2ccccc2OC(F)F)C3=O)O1 524734440 FHHYVBKSIKDHII-LELXDKESSA-N 479.391 5.253 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(Cl)c1 1531269323 YPSWBBWKXOQARK-AUEPDCJTSA-N 469.166 5.396 30 40 JKEB C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)c(OC)c1 668854 BEQVMYVXPAWUMI-UHFFFAOYSA-N 455.510 6.640 30 40 JKEB CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 688412 SEGDRRPWGAEDQI-JOCHJYFZSA-N 478.017 6.192 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Cl)c1O 1434780 ILODJTKBLCGTOI-MYUZEXMDSA-N 474.988 6.732 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3ccccc3)sc2c1 1450710 ZGDRRRYCWMFJNI-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 1456285 ZYGXZSCGUCWKMF-GKVSMKOHSA-N 481.614 5.326 30 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CN1/C(=C2/S/C(=N\c3ccc(O)cc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089379 RQYOIQJHRCCQTQ-SLJQUXCSSA-N 459.596 5.609 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccc(F)cc2)cc1 4106361 QOMXSBFTONSCIL-SMTACHQSSA-N 493.585 6.022 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 8894807 UOOMBKPAKJZOIS-DEOSSOPVSA-N 474.557 5.851 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8973383 LUJGTLQZVMKGHA-IBGZPJMESA-N 493.522 5.058 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9173054 QBHRDVKFXMTVCG-OAQYLSRUSA-N 478.476 5.366 30 40 JKEB Clc1ccc(COc2ccc(/C=N/NCc3c(Cl)cccc3Cl)cc2)c(Cl)c1 9195118 MQNMSMKLEPEETM-KBKYJPHKSA-N 454.184 7.003 30 40 JKEB O=C1/C(=C\c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 9262883 MKWBKTNNYMUMAJ-BYRKTNNESA-N 451.567 5.209 30 40 JKEB CCc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 9635803 VJBUUUDBNPBKAF-YPBQGGFRSA-N 483.655 5.456 30 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CC(C)(C)c1ccc(Oc2ccc(/C=C/C(=O)c3cccc(Br)c3)cc2[N+](=O)[O-])cc1 15978376 YAJLDGFDRUPURR-NTUHNPAUSA-N 480.358 7.343 30 40 JKEB C=CCn1c(CSc2ccccc2)nn(CC(=O)c2ccc(Br)cc2)c1=S 16768748 XLWSLSUDTYBCAI-UHFFFAOYSA-N 460.422 5.538 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 16993817 PINYVWJGRBTTFK-OAQYLSRUSA-N 482.414 5.705 30 40 JKEB Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N/c2ccccc2)N(Cc2cccnc2)C1=O 18167765 QKGNRCWCYGMIIN-BDXOCSITSA-N 470.598 5.031 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1c[nH]c2ccccc12 22568031 CNEJLOBSRIXJCT-YMGMXPECSA-N 460.537 5.942 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(F)cc1 33732265 OQRSLXKIRNQAQP-UHFFFAOYSA-N 462.550 5.375 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2cc(Br)ccc2OC(C)C)ccc1O 100063450 ZWLOMZXFVWWQBC-VULFUBBASA-N 480.362 6.016 30 40 JKEB O=C(O)c1ccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc23)cc1 100444156 RADGZYRWFQFWJN-WKULSOCRSA-N 485.948 7.376 30 40 JKEB CCOc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(CC)cc3)c3ccccc3C2=O)cc1 100822232 OJEZHSCNVRMPNB-COOPMVRXSA-N 460.555 5.018 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\CCc3ccccc3)N(c3ccc(F)cc3)C1=O)S2 102145033 HDDIDMNEYCIVAX-CNPBBGJZSA-N 491.613 5.924 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3cccc(OC)c3)sc2c1 102692450 VMJNQVMOGDUMAX-SBXHHDGASA-N 484.577 5.802 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102876040 BZEVNNFCKFMRSS-ROBPHKHBSA-N 499.563 5.039 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2Cc2cccnc2)o1 102895916 YYUNSSNRDZPJSE-UUALVTFQSA-N 494.547 5.492 30 40 JKEB Cc1ccc(/C=N/n2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N/c2ccc(F)cc2F)s1 103459339 NGCGWTVOKCKSRK-PKAKYRMDSA-N 493.648 8.027 30 40 JKEB CC(C)N1c2ccc(/C=C3\S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2[C@@H](C)CC1(C)C 223553203 CJFZDYZLROZMTQ-GLFIFPSUSA-N 454.039 6.732 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2)c(Cl)c1 408841442 JBBWVSDOAKQBOE-VWLOTQADSA-N 485.967 6.051 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408881256 KMMMYTWVPRMKMX-NDENLUEZSA-N 473.038 6.541 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4c(C)cc(C)cc4C)cc3)C(=O)N2C)cc1 408907723 PBDHCNTYLWWAFR-KKUKGBFASA-N 456.611 6.733 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1OC 408908974 BETMMXPKVWJJBV-HSHJPCDPSA-N 472.610 6.249 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OCC)c2)C(=O)N1CC 408930308 VDWULGJXVODHFH-OVUHUNGESA-N 462.974 5.769 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N\c1ccccc1 408930875 DEMUMMGWKUJXKR-YBQHNUSLSA-N 493.028 6.560 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 408986094 ZNSDCDGHYNFULS-AUWJEWJLSA-N 465.720 5.186 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)ccc2OCC)C1=O 409000225 XTDRDVAQTNIRTR-AQTBWJFISA-N 474.376 5.391 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(N(C)C)c(Br)c2)C1=O 409000750 FRIHROPVZPVASI-AQTBWJFISA-N 473.392 5.059 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1)c1c(F)cccc1F 409011815 HVXJRYAQUKZGHW-RPPGKUMJSA-N 480.452 5.662 30 40 JKEB C#CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC 409067489 YHCGPWLGLQBGCZ-BHGWPJFGSA-N 486.244 5.233 30 40 JKEB C=CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)O)C2=C1C(=O)CC(C)(C)C2 409074057 JWTHQBNDIJOSRL-UHFFFAOYSA-N 477.601 5.412 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 409091768 UIRCKXCPITYGGN-YPXUMCKCSA-N 480.830 5.696 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409179801 VEJGDUPPRGZYSA-SVNMIGDZSA-N 499.394 5.502 30 40 JKEB CC[C@@H](C)Oc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409198900 AGBSZAFBIILRES-NXRHIUSOSA-N 469.445 5.724 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1cccc2ccccc12 409200298 HOTBURVWPCIZPY-OGLMXYFKSA-N 460.371 7.331 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl 409211388 NPTIJFNFGWETBX-VULFUBBASA-N 458.783 7.139 30 40 JKEB CC(=O)Oc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409283131 IMPVKWFBMKMMIX-UHFFFAOYSA-N 473.488 5.770 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1F 409307123 RHRJCOYWVGKODP-UHFFFAOYSA-N 495.396 5.885 30 40 JKEB CC(C)(C)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409309548 IWZUCZIMVTZLFL-UHFFFAOYSA-N 496.449 6.514 30 40 JKEB C[C@H](C1=C(c2c(N)ccc3ccccc23)CC(C)(C)CC1=O)c1ccc(-c2ccccc2Cl)o1 409331915 FENDDTRAYZRNRE-SFHVURJKSA-N 470.012 8.282 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O 409373668 SJCKSEXCTHITJA-CIYPEPIYSA-N 471.601 6.539 30 40 JKEB Cc1cccc(COc2ccc(Cl)cc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531384414 GTBBOKQFPPBQPM-FDAWAROLSA-N 479.967 6.487 30 40 JKEB CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 690514 PKKHMCPDQSLQQU-PZGXJGMVSA-N 495.598 5.892 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 726684 NBCVWDVLUGFACI-RUZDIDTESA-N 467.606 5.574 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2/C=N/c2nc3ccccc3n2C)cc1 850252 MYJOMNMYMJCLMQ-ZVHZXABRSA-N 483.391 5.196 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1OC 1077531 HHDCFKXDXPHTSW-CBZJRKILSA-N 460.961 6.337 30 40 JKEB O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S/C(=N/c2ccccc2)N1c1ccccc1 2187872 KVMFLRITPRBMQY-QLIPUSLZSA-N 496.342 5.872 30 40 JKEB CCCCCCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 2259294 RLCGFGLESMXZQU-AWCRTANDSA-N 498.623 6.477 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2314313 USDACXHZGYISJA-UHFFFAOYSA-N 463.046 6.800 30 40 JKEB COc1ccccc1NC(=O)c1c(C)nc(SCc2ccccc2)c(C#N)c1-c1ccc(C)o1 3211740 XJQONJWBBDWBGI-UHFFFAOYSA-N 469.566 6.383 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 3278832 AFRLXDQFQFYBKH-UHFFFAOYSA-N 496.434 5.815 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccccc2)c1 8384281 NEDNRMWRERWDJE-AREMUKBSSA-N 469.537 5.429 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C 8441734 WONFWSCRTWEADU-VWLOTQADSA-N 483.967 5.816 30 40 JKEB COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)cc1 8722214 LLSMBHOKTVMHSC-HSIVCTKQSA-N 488.565 5.051 30 40 JKEB CCCC/N=C1\S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1CCCC 8821660 FFQNWTUJYDPHCN-LSDFYIEESA-N 457.039 6.792 30 40 JKEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc21 8959596 GIGJZWMSCWEQQR-UHFFFAOYSA-N 482.577 5.073 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8988162 XFJINVFSZXQFOM-QFIPXVFZSA-N 485.521 5.604 30 40 JKEB Cc1ccc(-n2c(N/N=C/c3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 9145010 USCKEYWCXZLBOE-JVWAILMASA-N 457.603 5.146 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccco2)o1 9374850 CRZQSTLAJHEAAO-SANMLTNESA-N 483.520 5.847 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2cccc3ccccc23)C1=O 9379708 QLGNLOPKJYYHQI-YPIVDVRTSA-N 458.631 5.930 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 9390532 WOKCZPUOJNWAIU-UHFFFAOYSA-N 481.625 6.130 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccc(CC)cc1 9427254 YGTIEDSCQYYVES-QHCPKHFHSA-N 460.603 5.459 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)cc2)c1 9435234 NOKWFMNAJSWPBV-HHHXNRCGSA-N 495.531 5.651 30 40 JKEB C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccccc34)c(=O)oc2c1C 12296511 UVLVMHWHQJBNAH-UHFFFAOYSA-N 458.558 5.138 30 40 JKEB biogenic Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=N/N=C(/C(=O)c1ccccc1)c1ccccc1 12566287 BLYRDTHLUNLYRM-URUPHPBRSA-N 461.352 6.194 30 40 JKEB C=CCSC1=N[C@@]2(C[C@H](c3ccc(C)cc3)c3c(C)cc(OC(C)=O)cc3O2)CC(C)(C)N1 12716845 QAGHOIQQMFDPDB-AJTFRIOCSA-N 464.631 5.887 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)S/C(=C\c2ccc(O)c(OC)c2)C1=O 13896042 ASFKHMJYMVWCCU-MFOYZWKCSA-N 466.342 5.251 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2)nn(CN(C)CC(=O)Nc2ccccc2Cl)c1=S 14250202 KAZJOSVHPJGGBK-UHFFFAOYSA-N 462.406 5.102 30 40 JKEB C=C[C@H]1C[N+]2(Cc3ccccc3Br)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 16227764 XVQMMBCGLUVWHV-PEQHWALLSA-N 494.453 5.651 30 40 JKEB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(Cc2ccccc2Cl)ccc1O 16311765 DFMSDXBSMXCRDE-WCMJOSRZSA-N 487.386 8.157 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccc(Cl)cc1 20503244 OKGUPTKMBBWJJZ-AREMUKBSSA-N 461.949 5.230 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C2C(=C/c3cccc4ccccc34)/CCc3ccccc3/2)c([N+](=O)[O-])c1 31723538 NKTZDNMXXDMMGF-YJOGHTMOSA-N 464.481 6.502 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1Cl 33572682 NGXYUJJNPAKLNB-FSJBWODESA-N 456.842 5.190 30 40 JKEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@]12C[C@@H]1CCCC[C@]1(O)O[C@@H]2c1ccc([N+](=O)[O-])cc1 33911850 RQSSZUNRONENJF-GSUJIKEXSA-N 478.501 5.276 30 40 JKEB CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/N(C)C 34393732 HLQYBQRAZGDTII-BQYQJAHWSA-N 453.905 5.055 30 40 JKEB CCCOc1cc(Br)c(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 34689579 HSRJZUQORCCXJF-UHFFFAOYSA-N 488.422 5.680 30 40 JKEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902516 RKLKVACZKFQKLQ-YBBFOQSUSA-N 480.693 5.383 30 40 JKEB O=C1/C(=N\Nc2cccc(C(F)(F)F)c2)C(CSc2ccccn2)=NN1c1ccccc1 100408102 KRINPFWFUAGSRK-RRAHZORUSA-N 455.465 5.063 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1 100856056 DVLJZYYHINDVRO-UZYVYHOESA-N 463.665 6.272 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc(Br)c2)sc1C 101100263 BCYQXXAILIREBO-IBOXJLQUSA-N 475.389 5.210 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 102524814 OOXJYNXIKUMOTE-MRJHHRETSA-N 490.512 5.079 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)cc2)c1 102558396 OLWPFSZHMJCRCY-NXLSWJSLSA-N 482.561 5.657 30 40 JKEB Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)c(C)c1 103321406 QKUWJBAWCGOFOI-JVCXMKTPSA-N 472.610 5.971 30 40 JKEB COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)c2ccccc12 226777315 LOVCXXNOINABQA-RVDMUPIBSA-N 465.936 6.906 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)/C(=C\c5ccc(Br)cc5)C[C@@]43C)[C@H]1CC[C@@H]2O 245226326 QMMSIRATOMZWML-XJKJZXEMSA-N 457.452 6.415 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 253576787 WGUTWPDSOVDTBX-UHFFFAOYSA-N 486.622 5.965 30 40 JKEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)S2)cc1 408778554 HCHUDOZRQWEUGM-MFCBUNOESA-N 471.582 5.308 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2cccc3ccccc23)c1C 408798110 UHXMUQKTLLNKHN-MHZLTWQESA-N 474.560 5.989 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c(C)n1-c1cccnc1 408860743 DEDMCCBGOHMAQL-QEIPBAFUSA-N 470.642 6.672 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)O 408861546 SIXAVQARIFYQBL-LFVLBHMNSA-N 494.613 5.731 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c(C)n1-c1ccccc1 408862563 GKZWRYLZANYHBD-POCRDWLPSA-N 469.654 7.277 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1ccccc1 408907586 NVZVSCRKMQXIRD-DOGKOTLKSA-N 463.002 6.931 30 40 JKEB Cc1ccc(/C=N/c2ncnc3oc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c23)cc1 408976580 RPSDMIDJMDXRCV-FMFFXOCNSA-N 465.556 8.283 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)ccc1OC 409091164 PWYONEJMCVRADP-CLSXKXNXSA-N 494.657 6.580 30 40 JKEB COc1ccc(C(=O)Oc2ccccc2C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)cc1 409127772 JVPYXYZLZHREMU-UHFFFAOYSA-N 489.531 5.482 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1 409244150 YOKCUJHKUJKRIV-LPYMAVHISA-N 451.979 5.956 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(C)(C)C 409301662 CZXQRNGBIARSGE-UHFFFAOYSA-N 490.829 6.243 30 40 JKEB CCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(Br)c1OCc1ccc(F)cc1 409326179 HUXYUBGIBSKUPG-LPYMAVHISA-N 485.374 6.895 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OCC)c1OCC 409329210 CCGOZHOTPMASDP-MOSHPQCFSA-N 493.572 6.637 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C)c2ccccc12 409337194 XEGYGHORRZONRZ-CQSZACIVSA-N 451.368 5.355 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OC 1531235805 ACFLSXYWMXLIFL-WYMPLXKRSA-N 478.774 5.054 30 40 JKEB N#Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)sc2c1CCCC2 2057925 SNJNOHSYHJTYJH-UHFFFAOYSA-N 475.577 6.128 30 40 JKEB CCCCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1 2063157 KUVLSJXXACNDIL-UHFFFAOYSA-N 462.977 7.750 30 40 JKEB COc1ccc(/C=C/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(Cl)cc3)N2)cc1 2247910 MYWYNHJGCBGZLG-OMHSXHNCSA-N 483.959 5.647 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(C)c2)cc1OC 6442927 GDWCEWASJYQVSY-IDISGSTGSA-N 475.585 5.325 30 40 JKEB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 8442549 LNJAXPFFMNHUMP-KDXFCVBFSA-N 486.571 5.664 30 40 JKEB Cc1cc(/C=N/NCc2ccccc2Cl)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 8811620 XBMTXXJEALNFEF-STBIYBPSSA-N 458.949 6.446 30 40 JKEB CN(C)c1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 8974887 BAXUEHXKORGYEN-HSZRJFAPSA-N 470.613 5.554 30 40 JKEB biogenic Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1 9173295 NEDUCURKJHYMDL-FQEVSTJZSA-N 480.998 6.411 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1 9193080 YDRBRRWVKYDJGY-QHCPKHFHSA-N 495.583 5.033 30 40 JKEB N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1[S@](=O)CC(=O)c1ccco1 9349616 NGNVRRYGYSFDHN-TUWKECIMSA-N 462.493 5.023 30 40 JKEB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21 9614545 DCJTYCCCKMHHFF-MIANJLSGSA-N 483.564 5.254 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(c1ccco1)=NC2(C(F)(F)F)C(F)(F)F 12402216 MIKBKHOXSUGFRO-UHFFFAOYSA-N 470.413 6.049 30 40 JKEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1cccc(C(F)(F)F)c1 12564518 CZJWDLZLRDWHMX-DEOSSOPVSA-N 496.485 5.804 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2cccs2)[C@@H]1c1ccccc1C(F)(F)F 13362145 AHAUWSBFHACHJO-ZDXQCDESSA-N 475.495 6.177 30 40 JKEB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Cl 14273263 ZOKLAFJRERTIAM-SECBINFHSA-N 457.810 6.339 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1Br 14408434 JHQDWIZWXQTZHG-WYMPLXKRSA-N 472.795 6.737 30 40 JKEB CCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)cc1 17028294 MYNXSGUKFHALKI-URAOTHONSA-N 482.580 6.014 30 40 JKEB O=C(Nc1ccc(Br)cc1C(F)(F)F)O/N=C(/c1ccccc1)[C@@H](O)c1ccccc1 17109497 BOTAWOQEJNHGFN-NNXLNWLCSA-N 493.279 6.154 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18199991 GYOSDWNUWCOOTD-OYLFLEFRSA-N 462.527 5.632 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200591 DVNWJSJAKRHOGN-JLTOFOAXSA-N 485.462 5.110 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccc(O)cc1 20840832 FMWTVQAAPHBMCB-UHFFFAOYSA-N 455.326 5.243 30 40 JKEB O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1cc(C(F)(F)F)ccc1F 27937133 KWZFSZQYQMFTKH-UHFFFAOYSA-N 474.174 5.338 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1ccccc1Cl 33045594 BHMXIFIFIXBDHQ-IPBVOBEMSA-N 478.858 5.226 30 40 JKEB O=C(/C=C\c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1)c1ccccc1 33907872 DFFOIIYWQHWJFI-AQTBWJFISA-N 472.500 5.636 30 40 JKEB O=C1/C(=C/c2ccc(OC(F)F)cc2)SC(=S)N1/N=C/c1ccc(OC(F)F)cc1 35131434 KEAQVURFFPNHFJ-IUJYZQRSSA-N 456.442 5.125 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OC 101014916 JUPXVGRFEZPTBU-UMFSFKPQSA-N 465.637 5.497 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1 102872275 ZQZPORPNIJGBIW-NHFXJNLRSA-N 482.895 5.854 30 40 JKEB CCCCCCC/C(=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(O)cc1 102931903 GBZKFVWCKFKFNT-LVWGJNHUSA-N 488.610 5.262 30 40 JKEB CC(C)CN1C(=O)[C@@H](CC(=O)Nc2ccccc2Br)S/C1=N\c1ccccc1 102962143 BOSOACBUETZISA-GLEDVZQVSA-N 460.397 5.065 30 40 JKEB CN(C)C(=O)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103888362 ZCBSOWHXFXLHIB-NVVCTSCSSA-N 472.530 5.646 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(/N=C\c2ccccc2Cl)cc1 104066256 VSKHEXPLFCCXQU-MXAYSNPKSA-N 452.739 5.861 30 40 JKEB CS/C(=N/c1ccccc1)N/N=C/c1cc(C)cc(/C=N\N[C@H](Nc2ccccc2)SC)c1O 108580633 CQSBUOCVPAJYGX-XCJLTYCRSA-N 492.674 5.357 30 40 JKEB CC(=O)N[C@@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118918956 QOQFATCOQCUIQF-YZCLGWELSA-N 497.676 5.250 30 40 JKEB Cc1nnc(NC(=O)[C@@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)s1 215717519 VYLAMUOPWZJLQZ-MOYYISEASA-N 480.018 6.118 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3ccccc3/N=C/c3cccnc3Cl)c2C#N)C1 215719059 UGFQVWSULFUFRG-JBCPZZPVSA-N 481.046 6.274 30 40 JKEB CC1=C2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)C=C(O)C1=O 238768067 HHOKYTBXHJFJOV-PSMUSXLRSA-N 468.634 5.748 30 40 JKEB biogenic,in-vitro CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]21C 334162492 OOLLAFOLCSJHRE-ABCXVOCLSA-N 475.629 5.543 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1Cl 408702527 HONUPLFFDDQUKG-GOSISDBHSA-N 454.375 5.448 30 40 JKEB O=C1/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 408770969 BJQSRMIIZYFSML-KUSDYQRKSA-N 494.601 7.116 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccc(F)cc1 408857787 PYFCPTWGQXPKMN-FMCGGJTJSA-N 485.374 6.895 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3c(C)cc(C)cc3C)cc2)S1 408875462 IZTWLKXMOOPQCP-MXAYSNPKSA-N 493.028 6.744 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC 408887420 OFQTZDPZPTXKTR-UHFFFAOYSA-N 484.036 6.277 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc(Br)c1O 408937677 JJCUGLOBQSBTSO-UBPLPKOYSA-N 475.386 6.740 30 40 JKEB Cc1ccc(COc2ccc(/C=C3/SC(=Nc4ccc(C)cc4)NC3=O)cc2Br)cc1 408960570 GXMMIPKTSJIPSY-OEAKJJBVSA-N 493.426 6.537 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3c(O)ccc4ccccc34)sc3c2CCCCCC3)c1 409016751 ROKURCVCLCNKBQ-FDAWAROLSA-N 482.649 7.886 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)c1 409202243 QRKOFJYDZKCQOE-BHGWPJFGSA-N 460.273 6.970 30 40 JKEB Cc1cc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)c([N+](=O)[O-])cc1C 409209417 FJVBVQSFJAKFDJ-YNCTYVJUSA-N 461.587 7.306 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1cccc(C)c1 409210734 KVAADWDAOVMWHH-LKDLRLLFSA-N 473.038 6.325 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)S/C1=N/c1ccc(OC)cc1 409237040 VFGKMEMDBKEEAU-JMCHZZBBSA-N 458.583 6.207 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c(Br)cc1O 409240064 JHHKHGIITNZNHZ-FRKPEAEDSA-N 453.745 5.017 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)S/C1=N/c1ccc(OC)cc1 409245768 YWEMRDYZDIFWLZ-LRXZINBSSA-N 483.387 6.342 30 40 JKEB Cc1sc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)c(C#N)c1C 409283785 PZZZULXRTTUOPD-UHFFFAOYSA-N 483.641 6.284 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409296791 JDKWMOWJOLWWRW-HNNXBMFYSA-N 486.410 5.525 30 40 JKEB N#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409305479 MZABZBIPSBKOBK-UHFFFAOYSA-N 454.873 5.248 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Cl)c(Cl)c1 409322314 JVABZSCESOADFB-UHFFFAOYSA-N 479.205 6.396 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409359155 NEQMKQXQMZFWMC-QHCPKHFHSA-N 491.661 5.247 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2F)c1C 1531277886 BCOYMGQEAFQNRD-MZJWZYIUSA-N 481.369 5.540 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CCCC)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037879118 WFLZNPSPPCQUPP-DHMIZTNRSA-N 471.037 7.417 30 40 JKEB COC(=O)[C@@](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)(Oc1ccc(F)cc1)C(F)(F)F 2413984 XMJCAOYLNIHUNB-MRXNPFEDSA-N 488.743 5.130 30 40 JKEB Clc1cccc(/C=N/c2ccc(-c3ccc(/N=C/c4cccc(Cl)c4Cl)cc3)cc2)c1Cl 2848845 FQIIYPIKKLGGRW-IHXWQEJPSA-N 498.240 9.468 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)sc2c1CCCC2 2901032 AAZHVSMKJPRCJN-VFLNYLIXSA-N 464.421 7.559 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccc(C(C)(C)C)cc1 3052486 NBPVXBLNCPMDCT-CCVNUDIWSA-N 475.536 6.220 30 40 JKEB C=CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(Cl)c1Cl 3318077 PCJOLMSSGLJMFB-UHFFFAOYSA-N 475.445 5.933 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1OC(=O)c1ccccc1 3664257 HBLGETGERIVNPQ-PMERELPUSA-N 473.572 7.369 30 40 JKEB CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 8214690 UDSFVOAUHKGBEK-CNQKSJKFSA-N 456.711 7.961 30 40 JKEB biogenic,world C=CCOc1c(Cl)cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc1OCC 8443807 ZBJBCSJTVONKMX-ZDLGFXPLSA-N 464.871 6.128 30 40 JKEB Fc1c(F)c(F)c(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(F)c1F 8695509 PERODCLXLMFLJT-IPBVOBEMSA-N 471.393 5.500 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1 8775578 KKFRRUKWALOBBX-XMMPIXPASA-N 472.928 5.348 30 40 JKEB COc1cccc(/C=N/Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c1 9058714 XNRZWTQZAGTMKW-LSHDLFTRSA-N 456.321 5.134 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 9264404 TYOLAIMVNHOQOE-HMILPKGGSA-N 479.536 6.787 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9436872 IJTIGBPCSKWGNE-DEOSSOPVSA-N 474.513 5.120 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(F)cc3)c2c1 15920365 HFCSORCOLUMEID-QHCPKHFHSA-N 476.529 5.198 30 40 JKEB CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3Cl)n2)cc1 16728831 IMCMEWODQNIYNK-UHFFFAOYSA-N 476.951 7.764 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2c[nH]c3ccccc23)cc1OC 22748735 KDUCIIHGOKVISG-LBEKAKSKSA-N 490.563 5.951 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 25181290 VRCBANIQGGVFMQ-SANMLTNESA-N 497.079 6.519 30 40 JKEB O=C1CCCC2=C1C(c1cccc(OCc3ccc(Cl)cc3Cl)c1)C1=C(CCCC1=O)N2 32116823 NNIBBLODYQOCRY-UHFFFAOYSA-N 468.380 6.273 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)S2)c1 32916758 KROCTOVNHTWXIH-CIAFOILYSA-N 467.388 6.526 30 40 JKEB CCCCCCOc1ccc(/C=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 83328641 OZAMQIMSEZSPOK-IWIPYMOSSA-N 458.425 6.978 30 40 JKEB O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(Br)cc2)/C1=C(O)/C=C/c1ccccc1 101069750 GICYCQBOGHUQSU-VCLBYKBQSA-N 460.327 5.632 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)N=C2S1 101202504 MQZVXLJSZWXAJT-CLKGNMONSA-N 461.635 6.382 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102604409 PNFAMYRIGUYBEG-HOGKFDNTSA-N 460.486 5.107 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C 118914709 VMWUKKYHGOSZRT-DWUFNQPKSA-N 450.795 9.694 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCc1ccccc1Cl 208867494 ZOBMMRDZSFGEDM-MTJSOVHGSA-N 487.802 7.020 30 40 JKEB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 222801742 CLJLLWXXLWENGJ-UHFFFAOYSA-N 495.988 5.022 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223570328 MVVBKLQYXWFHFI-HKJLTUBRSA-N 463.647 5.967 30 40 JKEB CCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br 408527294 AAXRSOFHQNSINW-GDNBJRDFSA-N 482.197 5.502 30 40 JKEB Cc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)cc1 408568707 IKDCQCCBDURKPM-RUZDIDTESA-N 485.569 5.445 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702587 LCHIVVZXHVRCJK-JOCHJYFZSA-N 457.954 5.132 30 40 JKEB CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)cc2)cc1 408753484 JBWVUJTXWLMTJU-JLPGSUDCSA-N 487.581 5.303 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cccc(Br)c2)S/C1=N\c1ccccc1 408873799 XDEAWADSGRVSSZ-FOOFIWMSSA-N 455.421 6.632 30 40 JKEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1Cl 408883851 RLRUYEWHTRBBDG-ZDLGFXPLSA-N 494.878 5.046 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cn(Cc3ccc(F)cc3)c3ccccc23)C2=C1CCCC2=O 408894818 GFAJTMXCKCKCEH-UHFFFAOYSA-N 454.545 5.872 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 408911631 AIDFPESBSWJUEU-UHFFFAOYSA-N 494.297 5.408 30 40 JKEB CC(C)COc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409055576 JIGXIHKEIOWHPE-UHFFFAOYSA-N 492.399 5.526 30 40 JKEB Cc1ccc(CN2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)SC2=S)cc1 409055591 ZQTUZHGEHRNNII-OYKKKHCWSA-N 456.592 5.847 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409171676 DWFJRFMHXRPRJW-AQBZCYANSA-N 477.630 5.080 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc(C)cc1 409199230 AFFFKEGBXVEJKL-LKDLRLLFSA-N 473.038 6.325 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)c1C 409209600 HFKSCOQAXNFABQ-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 409218643 WWRPUSCZBOOKOS-ZVHZXABRSA-N 494.794 6.020 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)S1 409237750 BSCIVVMVXMNELJ-ZMOGYAJESA-N 492.431 7.196 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(CC#N)c3ccccc23)cc1C(C)C 409282746 NRJLOLMCUPACGG-UHFFFAOYSA-N 489.579 5.864 30 40 JKEB CCOc1cc(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1C(C)C 409300081 UNCIIEROWQEDCI-UHFFFAOYSA-N 484.438 6.169 30 40 JKEB Cc1ccc(N2C(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)SC2=S)c(C)c1 409338570 MIPPAMJAMJXFHM-JFLMPSFJSA-N 493.657 6.892 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(N(C)C)cc2)C1=O 409349726 WABIALXZCZPNBL-CPNJWEJPSA-N 475.433 5.486 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4ccc(OC)cc4)cc3)c3ccccc32)o1 409393382 QRIBQPHVXFBOFS-OCSSWDANSA-N 480.520 6.621 30 40 JKEB CCCCCCCCCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330477 PNNJVEZVZZBNLB-HNENSFHCSA-N 484.531 10.272 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(C(C)C)c2ccccc12 1531238946 ZUWMHYVOYHXYNR-DHRITJCHSA-N 451.368 5.529 30 40 JKEB C=CCOc1cc(N(C)C)ccc1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O 1531326684 TWTCJCNBQCZOIZ-WGOQTCKBSA-N 483.410 5.015 30 40 JKEB CC[C@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384624 JGFBGKQGIAWTNE-DCMOEJRUSA-N 472.501 5.040 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F 1531385511 YDSQQLQVOVXYKR-OCSSWDANSA-N 494.482 5.572 30 40 JKEB CCC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cc(F)cc32)[C@@H](C)CC12CCCC2 1548338371 SCNMPKPAUXVEDI-PEGYKEAPSA-N 492.591 5.053 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccccc1Br 992059 WRSHVMKBMGUZPV-IPQBESIJSA-N 472.408 5.212 30 40 JKEB COc1cccc(-c2nc3cc(/N=C/c4cc(Br)cc(OC)c4O)ccc3o2)c1 1424050 FMKVNBOOPLWIGZ-WYMPLXKRSA-N 453.292 5.731 30 40 JKEB C=CCn1c(SCC(=O)c2cccc3ccccc23)nc2sc(-c3ccccc3)cc2c1=O 1896242 XJTYXCXCNZJRHT-UHFFFAOYSA-N 468.603 6.439 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OCC 2078446 HGNGSEHMYUJYGQ-UHFFFAOYSA-N 495.660 5.816 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 2151329 BJIACNIQSBZMOE-RUZDIDTESA-N 468.984 6.313 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C 2502083 GAWZTNWXELLWBQ-XMMPIXPASA-N 474.944 5.387 30 40 JKEB Cc1cc2nc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4O)c3)oc2cc1C 3089555 NVOMBYAOAKKOIO-OPEKNORGSA-N 455.739 6.984 30 40 JKEB O=c1oc2ccccc2cc1-c1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1 3140556 XDVPUTBGTDPXOV-BRJLIKDPSA-N 454.707 6.332 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4636560 UPIGWPLMOHWLPT-XMMPIXPASA-N 450.529 5.770 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccccc2)nc2c(c1-c1cccs1)-c1ccccc1C2=O 8411806 SQOUEGRTBUYJPE-UHFFFAOYSA-N 453.548 5.624 30 40 JKEB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820833 DGCRJZVDOALUAA-MYYYXRDXSA-N 470.981 6.964 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820985 NNKHBXDAYCFMKR-RQZCQDPDSA-N 484.191 7.452 30 40 JKEB Brc1ccc(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)cc1 9280126 QBRLAFDOLBUOSW-LUJVFJMUSA-N 480.409 7.555 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 9985741 HQCZLNOZLWCISF-XDHUDOTRSA-N 467.587 5.166 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc(Cl)cc1 10130297 XWAOZGRAGJGPDL-UHFFFAOYSA-N 497.772 6.543 30 40 JKEB C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12193513 ZSFSQQILMUHQFX-ILBGXUMGSA-N 461.359 6.256 30 40 JKEB COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)ccc1OC(=O)c1ccco1 12566235 FZYHKBHWNOONSH-BBCXFFAXSA-N 452.466 5.214 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc2ccccc2c1 13880839 GTUXWTZGWSIGSK-OEAKJJBVSA-N 492.431 7.446 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(-c3ccccc3)cc1)Nc1ccc3ncccc3c12 15304952 SXGFDAGGPRCETM-SFRLIIPVSA-N 478.595 7.969 30 40 JKEB N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl 16034567 ONNWGFGPJJRLTP-ISJGIBHGSA-N 470.359 6.278 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)C1=C(CCCC1=O)N2 18197573 ARIXDINOFLXWTN-NDEPHWFRSA-N 471.553 5.856 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 19892432 YEUQHJQORBHYFU-SKCUWOTOSA-N 489.612 5.717 30 40 JKEB COc1ccc(CN/N=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)cc1OC 20195749 VZPSWPIUVOQWDJ-MZJWZYIUSA-N 480.362 5.041 30 40 JKEB COc1ccccc1CN/N=C/c1ccccc1OCc1ccc(I)cc1 20762700 MUFQVRSRUWVKBQ-MFKUBSTISA-N 472.326 5.003 30 40 JKEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 33540600 PIQCADORKGIFKP-ZDUSSCGKSA-N 492.388 5.462 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3)c2c1 35165072 VXHLPLWFANHCEH-VWLOTQADSA-N 470.500 5.137 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(Nc2ccc(Cl)c(C(=O)O)c2)=NC1=O 40566836 MQSHNYJRZDTWIS-MFOYZWKCSA-N 493.766 5.448 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(C)n1-c1ccc(F)cc1 58826653 VMMPWHCBKAYTPR-MNDYBZJGSA-N 475.589 6.447 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccc(Cl)cc1 59193634 PWQAJOUSEXLAAA-VULFUBBASA-N 463.946 6.137 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)cc1C 83295173 OIIZPHVJARHEOS-FSJBWODESA-N 483.420 7.081 30 40 JKEB C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1 96115446 QCBMWBOCEYCUSR-IGKIAQTJSA-N 483.520 5.288 30 40 JKEB biogenic O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N\Nc1nc(-c2ccccc2)cs1 96814659 PUGPXJAOIHAXGM-MWLSYYOVSA-N 489.560 6.215 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)o3)sc2c1 102708295 AKMRNANUNDJVRY-JBCNATCCSA-N 478.957 6.040 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 102817955 DZZICISEFHFOLN-UHFFFAOYSA-N 458.606 6.317 30 40 JKEB O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1c1ccccc1 102827006 RPMUTOICZYRABY-YPLVZBJRSA-N 452.366 6.504 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 102880937 BDIATLVBVUZMLV-MOBKVPTQSA-N 483.351 5.327 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccco1 102925401 XZLBNDICJRUMKA-SELCWUDQSA-N 454.866 5.308 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc(OC)c1OC 103038690 BFDRKOCULJLZCB-LZYBPNLTSA-N 472.872 5.276 30 40 JKEB COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@@]3(CC[C@@H]12)[C@H]1C(=O)C(Cl)=CC(=O)[C@@H]14 105366792 RBMXOEUCEBPGAY-KGIALDRISA-N 459.026 5.491 30 40 JKEB CCCCCCCCCCNC(=O)C(CCCCCC)C(=O)NCCCCCCCCCC 105406097 SKRIXDATJSXNAT-UHFFFAOYSA-N 466.795 8.087 30 40 JKEB N#C[C@@H]1c2ccccc2O[C@H](c2ccccc2O)N1c1ccc(I)cc1 111917698 OGLXUDHWPQQVJF-WIYYLYMNSA-N 454.267 5.159 30 40 JKEB CCCCCOc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1 226757543 IKADZGIWVXKFAK-FPODKLOTSA-N 495.667 6.635 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(OCC)c1O 408534726 WHQFPYKUUVXUHD-WHQHWOLESA-N 484.621 6.945 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=Nc4cc(C)cc(C)c4)NC3=O)c3ccccc32)c1 408542691 NFGFYUFZIHNXLQ-YSMPRRRNSA-N 495.604 5.985 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccccc1F 408593606 BZQYSBCNZOKDNM-CCVNUDIWSA-N 483.337 5.988 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(OCc3ccccc3F)cc2)sc2c1CCCC2 408851523 CJGCEZPUSJFHFA-ACXHZZMFSA-N 488.584 6.619 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S1 408868370 OEWSPJPNGDGLAC-PKAZHMFMSA-N 480.589 6.627 30 40 JKEB COc1ccc(C(=O)Oc2c(Cl)cc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2OC)cc1 408889170 ALHVCQQEXVOJOF-STZFKDTASA-N 494.956 5.468 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N([C@@H](C)CC)C1=O 408908614 ASXGYRVFZCVBEE-PAPHQTSYSA-N 458.627 7.340 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCc1ccc(F)cc1 408911387 JCYFAVDXDMOVGZ-HYXNHMAPSA-N 490.600 6.734 30 40 JKEB CCCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N\c1ccc(C)cc1 408911990 LMDXUOYPPRBSIQ-OBUXZSPNSA-N 480.590 5.144 30 40 JKEB COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1OCc1ccccc1Cl 408918709 OBSIWKZTLHOKSZ-KBKYJPHKSA-N 473.754 6.522 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl 408931879 RMIZSNPFQVDQHR-MUFRIFMGSA-N 466.368 6.031 30 40 JKEB Cc1cc(/N=C\c2cc(C)n(-c3ccc4ncccc4c3)c2C)ccc1I 408963794 ABFXNNMPHNSPJS-WGARJPEWSA-N 465.338 6.306 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1Cl 409009695 BKTCRAOJMIXDIK-CIAFOILYSA-N 464.308 5.541 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl 409108722 XJTBKXDKAUXELA-LUOAPIJWSA-N 484.261 6.945 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1 409125521 MWSWEPRUBLXMEV-BKUYFWCQSA-N 492.940 5.018 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1OCc1ccccc1 409159493 QPYGJMYABCQJQG-QRVIBDJDSA-N 490.968 6.036 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1C 409200781 JKDGADVPSYNURS-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)cc(Br)c2O)S/C1=N/c1ccc(F)cc1 409237504 XBIPPLXHFOQMPX-QZUMTDLQSA-N 455.736 5.571 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)S/C1=N/c1ccc(OC)cc1 409239702 DFZPFYBZEQLGHN-MJCMWSLQSA-N 495.384 5.178 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)S/C1=N/c1ccc(F)cc1 409241711 TXVOSQHJRCACPC-HLMYEUOZSA-N 490.003 7.106 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409245747 YNRQZVFEOHUVRU-PXLXIMEGSA-N 455.551 5.978 30 40 JKEB C#CCOc1ccc2ccccc2c1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O 409318774 YCEPRTLUMJQUMR-UHFFFAOYSA-N 474.358 5.159 30 40 JKEB CC[C@H](C)Oc1ccccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409333877 KDPQZBDEHJSQRZ-HOTGVXAUSA-N 456.384 5.732 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)ccc1OCc1cccc(C)c1 409337068 SXTCZAZYQMBDCA-ALNUNVNKSA-N 479.627 5.804 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1 409401127 CGZSGTLKLWPWOT-UHFFFAOYSA-N 465.940 6.178 30 40 JKEB C=CCOc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409407107 ZWLPHRWKEIULON-UHFFFAOYSA-N 490.357 5.282 30 40 JKEB CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 2068351 KSHAEVDEZPRHCI-AGTZKDDFSA-N 493.603 6.349 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Cl)c2)C2=C1CC(C)(C)CC2=O 2602895 HAVYIQQWPJMUQP-UHFFFAOYSA-N 457.998 5.378 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1ccccc1Cl 3063986 WJTBPOUHYAAKBO-QOMWVZHYSA-N 459.716 5.755 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccccc1I)Nc1ccc3ccccc3c12 3169257 DMSMLOMACOJYEF-QHCPKHFHSA-N 451.307 6.118 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccc(F)cc1 6196148 OLAXVDXMMUJBAE-AREMUKBSSA-N 499.538 5.545 30 40 JKEB Cc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4cc(C)ccc4C)C3=O)n2)cc1 8398452 GCCIODNNDLCEHV-JVCXMKTPSA-N 465.582 5.954 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 8861797 PNHIUCQKFJSXRM-WSDLNYQXSA-N 476.602 5.937 30 40 JKEB CCC[C@@H]1S/C(=N\N=C\c2cccc3ccccc23)N(Cc2cccc3ccccc23)C1=O 9272475 HSTLQZJQLSPVRF-YNGJRDIBSA-N 451.595 6.627 30 40 JKEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cc2ccc(OC)cc2nc1Cl 9292533 VFKVMEZGUNVVTB-IPPBACCNSA-N 468.948 5.886 30 40 JKEB CCOc1cc(/C=N/n2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3nc4ccccc4nc32)ccc1O 9328140 KLPUKPIQTOXXRR-FJEPWZHXSA-N 494.555 5.022 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9334208 HEPNMDVAXRCMFM-AREMUKBSSA-N 485.584 5.240 30 40 JKEB CC(C)(C)c1cc(/C=N/Nc2nncc3ccccc23)c(O)c(/C=N/Nc2nncc3ccccc23)c1 9426234 GXMRTPOFCFVFCN-LCTMICICSA-N 490.571 5.468 30 40 JKEB CN(C)c1cc[n+](/C(C(=O)c2ccccc2)=C(/S)Nc2ccc(SC(F)F)cc2)cc1 9562982 SQOIHAZRLHDUOY-UHFFFAOYSA-O 458.579 5.406 30 40 JKEB Cc1ccccc1N/N=C1\C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccc([N+](=O)[O-])cc1 12275873 YHJYJPCBAGNQRW-NFFVHWSESA-N 482.525 5.246 30 40 JKEB CC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)[C@@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12447753 LWGKHIWAVYXFLJ-OAQYLSRUSA-N 485.289 5.243 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3c(c2)Nc2ccccc2S3)nc1 12524908 SZKKLYYYNCCNJR-WGOQTCKBSA-N 467.620 5.156 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)OCC)cc2)c1 12764753 BBXWUBCTEZEAAM-UHFFFAOYSA-N 498.988 5.150 30 40 JKEB OC(C#CCN1CCC(c2ccccc2)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 13756689 PFRCQFQIGPVQGJ-UHFFFAOYSA-N 457.617 6.008 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@@H]2c1cccs1 14606474 LRCBVSUGHYQZMG-AREMUKBSSA-N 463.647 5.813 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccc(F)cc1 16194880 DZQLLTRHPLFECN-WYMPLXKRSA-N 474.286 5.530 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCCCC3)cc2)c1O 16688125 ANYQRYKIQMKCFZ-YDZHTSKRSA-N 482.216 6.057 30 40 JKEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(OCc4ccccn4)c(OC)c3)c2)c1 24745689 JSMXSZOXXVXXFX-UHFFFAOYSA-N 492.531 5.108 30 40 JKEB CCSc1nnc(/N=C(\O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)s1 25389953 AWICRQGRQXGNFM-UHFFFAOYSA-N 450.014 5.708 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1 59224064 QJNXAKPDZCVFNK-CFRMEGHHSA-N 489.553 5.691 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3ccc(Br)cc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 59463784 ROEUGRLQPWJPIP-VULFUBBASA-N 492.398 7.515 30 40 JKEB CN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)S/C1=N\c1cccc(C(=O)O)c1 59599925 SEUVZSMBLACBPG-WSCLTDIXSA-N 469.522 5.069 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1 98048004 JKBPRPKNQUEBEI-SANMLTNESA-N 493.669 6.019 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3Cl)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100200991 LNXCYTBFSWRLHF-SMTACHQSSA-N 478.042 7.217 30 40 JKEB CCOC(=O)[C@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@](C)(O)C[C@H]1c1ccccc1 100249747 RHNXRVZLOFJVJW-ZKEMYWIMSA-N 454.570 5.388 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 102727516 QYAQZMWHVQCOJO-SBXHHDGASA-N 484.577 5.802 30 40 JKEB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C/c1cc(Br)ccc1O 118918870 NLXAIRBLZJOAOY-TXBJAATDSA-N 488.510 6.738 30 40 JKEB C=CCN(C(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1)c1ccccc1 408735017 JIWFALGGRDZVAT-UHFFFAOYSA-N 470.601 7.479 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc1OCC 408807536 DDHLNSUNLJNKSE-JAIQZWGSSA-N 485.949 5.167 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 408820072 UWRBVCZWVFIAMK-UHFFFAOYSA-N 490.390 7.072 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC(C)C 408858811 PTDCLIFGSLCJLV-DUPRQXJUSA-N 496.648 7.196 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Br)c2)C(=O)N1CC 408858877 UGBQRCOXTSEAGM-HSVKZCTASA-N 497.817 6.133 30 40 JKEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1OC 408877727 UCZNTERNSQCNQZ-UHFFFAOYSA-N 470.550 5.008 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1[N+](=O)[O-] 408908544 AJJUYGSETPSDFR-UINIZAEWSA-N 473.554 5.759 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C(=O)N1C 408915227 XILUNXYMZMYZDT-QMSJJHEMSA-N 463.515 5.660 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)S2)cc1 408950127 DORJBXLMZXAJON-MFKUBSTISA-N 498.564 5.888 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408960927 JOIHELKDVWKTOS-MFKUBSTISA-N 488.012 6.552 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OC)c1OCc1ccc(Br)cc1 409109629 IJWFUUOBCPMVDZ-UHFFFAOYSA-N 486.837 7.339 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1O[C@H](C)CC 409116997 MTOPALASDZNIAJ-LPUHGPTISA-N 460.294 5.885 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 409140039 CNSYZCOQUQZDSR-GIJQJNRQSA-N 481.763 5.703 30 40 JKEB C=CCOc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1OC 409175749 BTCSEMLISAKPIJ-HKBQPEDESA-N 490.603 6.934 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)c(C)c1 409214797 YWTJHDWWYSQHFH-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)O)c(Cl)c2)S/C1=N/c1ccc(F)cc1 409247127 GJOJFZXCYCLJQK-GQINGBAWSA-N 469.321 5.220 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(-c2ccccc2)o1 409280367 JXMGRRXSEMJKFY-UHFFFAOYSA-N 459.427 6.225 30 40 JKEB Cc1cc(C)c(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)c(C)c1 409284290 QUNDGYJSNAOGPC-UHFFFAOYSA-N 466.629 6.659 30 40 JKEB Cc1ccc(COc2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)cc2)cc1 409302683 DWBUXTLSLLSNNU-UHFFFAOYSA-N 462.347 5.237 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1C 409316977 NDSAXDJFXGIVKA-MRXNPFEDSA-N 467.411 5.463 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409406686 YEHJVUAGXVCOPG-INIZCTEOSA-N 466.368 6.430 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(Br)s1 1531195465 OXGCKXBCFYIQRN-UKWGHVSLSA-N 469.202 5.163 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1OC 720521 LNXSLEXSSAJHRB-YHAMSUFESA-N 490.987 6.345 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(O)cc2)cc1 1414728 HTDTZQSWKVFISF-RUZDIDTESA-N 452.510 5.003 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(F)c1)c1ccc(F)cc1 1414741 JRVFUFHPSREZGX-DEOSSOPVSA-N 458.464 5.267 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 2028952 UNEJXQUKZWKKHO-QFIPXVFZSA-N 490.438 5.795 30 40 JKEB C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OC 2061386 IFIPHKQXBZZJSK-NHDPSOOVSA-N 478.342 5.910 30 40 JKEB COc1ccccc1/C=C/C(O)=N/C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccccc2)N1 2329262 YUSCGHKQYAXBBQ-HRNYAPDYSA-N 483.959 5.647 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2sc3c(c2c1=O)CCCC3 2379609 ORTUCGPPRHUBIW-UHFFFAOYSA-N 453.633 5.377 30 40 JKEB Cc1cc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c(O)c(Br)c1C 3087349 BDCBQXZGIMCMJX-BHGWPJFGSA-N 453.361 6.504 30 40 JKEB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N(CCC#N)c1ccccc1 3272595 ZMXQLZVCXSVGBQ-UHFFFAOYSA-N 494.671 5.239 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643860 VWZKOKGVDLBHQC-HXUWFJFHSA-N 459.527 5.083 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)cc1 6245227 KKCWFZYMRBYGAW-IBGZPJMESA-N 484.024 7.368 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 8973670 XSYISEKFZYEZBJ-VWLOTQADSA-N 498.604 6.520 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1 9008426 FYFWOLCKMWJYPM-NRFANRHFSA-N 462.477 5.666 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)cc1 9483120 IYLPILRVPJPPGG-GDLZYMKVSA-N 471.645 6.060 30 40 JKEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9601468 RKPICXTZSHCQBW-PJXFJRINSA-N 466.390 5.296 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)sc2c1CCCCC2 9742454 IPLUOAFGGFSYQZ-UHFFFAOYSA-N 489.626 5.519 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CC2)n(C2CCCCC2)c1C 12765179 LLYFQGMJQRAXJG-UHFFFAOYSA-N 475.618 5.257 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C/c4cc(/N=N/c5ccc(Cl)cc5)ccc4O)cc3)sc2c1 13574333 KEFSOZDLUNUZCN-ALOWENIPSA-N 482.996 8.797 30 40 JKEB N#Cc1c(NC(=O)c2cc(-c3cccs3)nc3onc(-c4ccccc4)c23)sc2c1CCC2 13641212 GQMPWATWISUSFY-UHFFFAOYSA-N 468.563 6.292 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccc(Cl)c1 13803923 RVUKBMAWAILWJC-UHFFFAOYSA-N 499.768 5.556 30 40 JKEB COc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1Br 13940963 GMMZPPYWOZIPTQ-PKAZHMFMSA-N 462.391 5.179 30 40 JKEB Cc1c(Cl)cccc1NC(=O)[C@H](C)Sc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859821 PQJGJTWFXMOVPS-LBPRGKRZSA-N 459.358 5.455 30 40 JKEB Cc1nn(-c2ccccc2)c2nc(-c3ccc(N(C)C)cc3)c3c(c12)CCC/C3=N\Nc1ccccc1 16266543 YVRCVRDXSHUROU-DNGXXSEMSA-N 486.623 6.614 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl 16451057 HRRMPVMNAZGWLF-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(C)cc2)c(C)c1 16729369 KULJWYFYOXYFOZ-AREMUKBSSA-N 478.633 5.402 30 40 JKEB Cc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4Cl)CC3=O)Nc3ccccc3N2C(=O)CCO)cc1 27839549 SKSIDSVGKRUUHZ-OLILMLBXSA-N 486.999 5.931 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3Cl)c2c1 35164870 PJZBCRDZAJARME-RUZDIDTESA-N 486.955 5.651 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 59105889 ZFQBCOOVSUDECO-LPYMAVHISA-N 478.501 5.003 30 40 JKEB O=[N+]([O-])c1ccc(/C=C/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 59500253 NJJFELCDDGUIPW-CJWOJCOVSA-N 452.478 5.378 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3ccc(Br)cc3)c(C)c2s1 72228822 PWIUTAMNPYFRQV-MXAYSNPKSA-N 475.412 5.891 30 40 JKEB COc1ccc(N/C=C/C(=O)c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1Cl 100293381 MWNMZAJAWUXKNG-MDZDMXLPSA-N 462.760 7.043 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)cc3)N(c3ccccc3)C1=O)S2 100500453 LYPZCEHLPNBMEE-NPGCFZLRSA-N 480.014 6.527 30 40 JKEB O=C(O)c1ccc(/N=C2\S[C@@H](Cc3ccccc3Cl)C(=O)N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100925560 AALNWYQLZKPQCJ-LEGOTOJHSA-N 454.979 5.401 30 40 JKEB CCCCCCCCOP(=O)(NS(=O)(=O)c1ccccc1)OCCCCCCCC 101084802 BHESTBBSALDFDO-UHFFFAOYSA-N 461.605 6.827 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccccc3OC)sc2c1 102519014 VIHGQKOXRFBNMP-MOBKVPTQSA-N 490.537 5.231 30 40 JKEB CCCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN23)cc1 102687621 PHWUFZGNULTRPU-OFSOJUDTSA-N 470.613 7.287 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(NC(C)=O)cc1 104387699 TXEMUBJIUOFIGE-KRUMMXJUSA-N 488.786 7.705 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 170414982 YIXJOUBPCVWLJP-XMMPIXPASA-N 465.590 5.386 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1ccccc1 215737168 GUFQFXRFGNMYTD-UHFFFAOYSA-N 469.448 5.150 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(OC)cc1 254631813 LHWWJYMAUKXNHF-UHFFFAOYSA-N 485.540 5.029 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)cc1 257348521 GPJHJVPMQNVLFT-KXASFMDKSA-N 486.718 6.670 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(Cc2cccc(F)c2)c2ccccc12 408799506 ZHRKSVDJTSDHSD-SANMLTNESA-N 478.523 5.570 30 40 JKEB Cc1c(/C=C2/SC(=Nc3ccc(Br)c(Cl)c3)NC2=O)c2ccccc2n1C 408851133 IVDUSUDFNCSBNH-VCHYOVAHSA-N 460.784 5.794 30 40 JKEB CCn1c2ccccc2c2cc(/C=C3\S/C(=N\c4ccccc4F)N(C4CCCCC4)C3=O)ccc21 408856846 LPDDTANDSOTNOH-FJXAFNGESA-N 497.639 7.890 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1Cl 408940509 OBENRVNLGPWAQV-YTTUFDEDSA-N 457.017 8.014 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)c(C)c1 408947680 QRYKCYHVATUTDC-JJFYIABZSA-N 479.989 5.954 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc(Cl)c1O 408971735 KMPGMVBDUQWYPI-LQKURTRISA-N 483.033 7.168 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccccc1C#N 409007726 QZLVMWMPTMMHEA-ODLFYWEKSA-N 458.992 5.410 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409039389 QUXJVXMYRGMBPP-UHFFFAOYSA-N 466.578 5.699 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1OCc1cccc(F)c1)C1=C(CCCC1=O)N2 409045672 GYRBFKZBCSGNJL-UHFFFAOYSA-N 486.370 6.413 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1cccc(C)c1 409201336 LPGJMHIMTNNTHM-BOSNEQTGSA-N 452.620 6.062 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409217785 WOFVDVMRFXHKJH-AFUMVMLFSA-N 488.403 5.901 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N/c1ccc(F)cc1 409235587 CJJJFJYABSZCMU-BUFWBFRFSA-N 466.965 6.682 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409287347 UHADPFNPKBFCQM-SFHVURJKSA-N 497.551 5.886 30 40 JKEB CCOc1cc(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OCC 409291444 CNMLZINZAOEBKU-UHFFFAOYSA-N 495.501 6.070 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccccc1 409353136 YMNYPKVTMPYSHV-UHFFFAOYSA-N 471.424 5.748 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409360222 MFYHYFQMEYPWNF-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB Cc1cc(/C=N\c2ccc(Cl)c(C(=O)O)c2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409384975 HUFCDGVZACRHNT-GATIEOLUSA-N 456.951 5.835 30 40 JKEB CCOc1c(Cl)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531269784 JITODJVIHQYLGR-BTQGWNRHSA-N 497.220 6.260 30 40 JKEB C=C(C)[C@@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037878999 ACKPGHXHPKPBBI-RJESQKRESA-N 454.994 6.563 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccn1-c1ccc([N+](=O)[O-])cc1 828266 RTZVZHXQYWMCCS-MUUNZHRXSA-N 463.537 6.848 30 40 JKEB Cc1ccc([C@H]2CC(=O)N(c3nnc(SCc4ccccc4Cl)s3)C3=C2C(=O)CCC3)cc1 1445952 CROKBMKRGISHJF-GOSISDBHSA-N 496.057 6.320 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1ccc(Cl)cc1 3063982 CFLILTJPTVKSEU-QOMWVZHYSA-N 459.716 5.755 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 3158305 XECRYLXUHGHLIX-QFIPXVFZSA-N 472.423 5.929 30 40 JKEB C[C@@H](NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C12CC3CC(CC(C3)C1)C2 6177457 AOSQKJFJGWPJHN-KRGUIMPISA-N 499.602 6.452 30 40 JKEB CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6197639 WQWITAFJIDRQQV-SANMLTNESA-N 459.586 5.475 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3C)n2)cc1 6245949 ILOXCBKEQKLDNA-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc(Oc3ccccc3)c2)nc1-c1ccccc1)c1cccs1 8867522 CZJWVQRLHUFIMD-MTDXEUNCSA-N 496.617 7.362 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 8973540 JUWZEPRLVQCKTK-QFIPXVFZSA-N 488.634 6.747 30 40 JKEB Cc1ccc(C(c2ccc(/N=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)c2ccc(C)o2)o1 9034222 VBKRTVTXTVNJPM-STBIYBPSSA-N 466.493 7.588 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)sc1C 9043232 NSVOHTODGHQUSB-GOSISDBHSA-N 487.350 5.444 30 40 JKEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cc2cccc(C)c2nc1Cl 9292842 YEYRJGGVJAPJEH-IPPBACCNSA-N 452.949 6.186 30 40 JKEB C=CCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1 9669873 WNBZJZANVCQKCF-HNNXBMFYSA-N 484.050 5.706 30 40 JKEB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)nc2-c2ccc(C)cc2)cc1 9983482 SKPGNOWBWIHNKO-UHFFFAOYSA-N 451.555 5.425 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1C(F)(F)F 12377405 VRVGMRMZQKICFB-GSLIJJQTSA-N 487.456 6.254 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 12416380 WFUQZMQFCWZETK-QLXKLKPCSA-N 488.584 5.896 30 40 JKEB C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccc(OCc2ccccc2)cc1 12467850 BWRXETOEVLDGAG-JDCMOKTRSA-N 459.593 5.987 30 40 JKEB C[C@H](OC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)C(=O)c1ccc2c(c1)CCC2 13039120 WHUUUIVTZIRWIA-SFHVURJKSA-N 484.577 5.206 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N/c1ccc(SC(F)F)cc1 15911381 XMWBNLIWPYPSEC-IXPCLDGGSA-N 483.512 5.426 30 40 JKEB C=CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/C=C/c1ccccc1[N+](=O)[O-] 15980586 HHPCFBFOLYYCDN-ZGOGHQJLSA-N 469.364 5.521 30 40 JKEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3cccc(Cl)c3C)S2(=O)=O)cc1 20575687 ILFKPRQCBUXZGA-NDENLUEZSA-N 458.992 5.505 30 40 JKEB CC(C)(C)c1cc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O 26787111 SGYVXUSTXSRDPQ-UHFFFAOYSA-N 464.631 6.235 30 40 JKEB C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)Nc2cc(Cl)c(OC)cc2OC)c1 32858073 OINJTLGSYIXMET-UHFFFAOYSA-N 481.932 5.171 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br 33911347 VPDMPLYWBIXXMN-MRUKODCESA-N 486.713 5.302 30 40 JKEB Cc1ccc(N/C(=N/c2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)cc1 36615655 ABINVVIORQORGI-UHFFFAOYSA-N 471.538 5.926 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)c2ccccc21 59135960 NSKJPYHWFHXKBP-FYJGNVAPSA-N 480.524 5.372 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 59224141 CNXXZZDQOGTKLE-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB Fc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 59418304 YDVIFLSOQNLFAV-VUTHCHCSSA-N 489.599 5.016 30 40 JKEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)S2)c1 59426793 GPZAXYTZNOEEMQ-UCQKPKSFSA-N 493.426 6.537 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)ccc1OCC(C)C 102175616 FKVYNLFCNQGIIM-ZHHPLPSFSA-N 462.571 5.108 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 102875046 SABGWIWEBQGCQF-HOGKFDNTSA-N 490.512 5.079 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102930902 CVQLEJBKECUKBG-HOGKFDNTSA-N 458.514 5.679 30 40 JKEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@]12C[C@@H]1CCCC[C@]1(O)O[C@H]2c1ccc([N+](=O)[O-])cc1 245240425 RQSSZUNRONENJF-PVXHUSLESA-N 478.501 5.276 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)c2)SC1=S 408578344 XQVGLGYDZCNKQN-LSCVHKIXSA-N 479.410 5.398 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 408734606 ZPPQARLBUPVUBX-LQDNNDEMSA-N 481.857 5.109 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)ccc1OCc1ccccc1 408754462 VCNNHQYBLVOVEM-WSDLNYQXSA-N 495.944 5.727 30 40 JKEB C=CCOc1ccc(Cl)cc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 408870256 VSOHQKOJQRSYHI-UHFFFAOYSA-N 474.969 5.653 30 40 JKEB COc1cccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)c1OCC(C)C 408909120 CGDZETQBYRHORS-ACQOKJFWSA-N 486.637 6.843 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCC(C)C)c3ccccc23)S/C1=N\c1ccc(C)cc1 408914774 WDJHHQZCCVVMKB-DRSSFZSDSA-N 472.654 7.587 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cccc(OC)c2OCC(C)C)C(=O)N1C1CCCCC1 408915230 XIMZUFMTAPOIGX-FXGPLFPQSA-N 492.685 7.229 30 40 JKEB Clc1ccc(OCc2ccccc2)c(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)c1 408940055 NLTGNXYOUWBNMO-LDCJCKRGSA-N 491.034 8.496 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)cc1C 408960992 PQINUGNQHFFJRW-UCQKPKSFSA-N 458.539 5.472 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\c3ccc(I)cc3C)c2C)c1 408967215 QWXIZDTUGWPHHZ-QFEZKATASA-N 486.353 5.934 30 40 JKEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccc(OCc2ccc(Br)cc2)cc1 408982797 ZDVJJHGLTQYASH-UHFFFAOYSA-N 456.343 6.211 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(Sc2ccc(Cl)cc2)cc1 409067931 RLOLCDNWPCIUDW-UNOMPAQXSA-N 491.852 7.690 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409091212 ROUOVDTYTIJEJR-NSKAYECMSA-N 495.255 5.796 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)c2ccccc21 409112653 FOJCDIBKJDYKPF-HMAPJEAMSA-N 459.343 5.807 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\SC(=NC(=O)c4ccc(Cl)cc4)NC3=O)cc2)c1 409140940 FUUNWEVTFOUSKO-HMAPJEAMSA-N 462.958 5.628 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/c3cccc(C)c3C)cc2Br)cc1Cl 409212699 RYBFBFWUPWWFQA-UVHMKAGCSA-N 485.809 6.796 30 40 JKEB N#Cc1c(/N=C/c2cn(CCOc3ccccc3)c3ccccc23)sc2c1C1CCN2CC1 409216542 JDWLYPZOYCQJPN-STBIYBPSSA-N 452.583 6.101 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)c(OC)c(Br)c2)S/C1=N/c1ccc(OC)cc1 409228395 YIHAESFXRIAWAJ-ZXMQTSGQSA-N 481.799 5.744 30 40 JKEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409287862 ACIQFLHIDJAWRX-KRWDZBQOSA-N 481.980 5.310 30 40 JKEB Cc1ccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2)cc1 409296362 QSUANWBDCXKJIA-UHFFFAOYSA-N 451.570 6.214 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1C(C)C 409316283 LLVGNDPFQFHJRF-UHFFFAOYSA-N 469.427 6.088 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cc2)c1C 409335529 OTHQABNUKRMNNE-UHFFFAOYSA-N 491.433 6.100 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC 409360590 BCCDYYOGXCCJJJ-HZHRSRAPSA-N 494.613 5.504 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409403553 IJUNEZRTAHSBBG-INIZCTEOSA-N 476.920 5.685 30 40 JKEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c(OC)c1 1081802671 FJEFVRJRWIFXLZ-QVHMZZSFSA-N 495.487 5.015 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(C)(C)C)cc1 1531339337 IRBCIOMHGHONJS-AFUMVMLFSA-N 456.384 5.419 30 40 JKEB C#C[C@@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 1074417 GVVUAKZGFFPBAN-IBGZPJMESA-N 499.718 5.363 30 40 JKEB CCCCCCCOc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)cc1 1705145 OIZNERQULCTEFF-UHFFFAOYSA-N 498.666 9.140 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1Cl 1949013 WDGFWDYMQMUQNB-QRQCRPRQSA-N 490.814 6.572 30 40 JKEB COc1cc(Cl)cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1O 2084664 BLDQNTMNZJKZSC-WGMZJXQFSA-N 493.028 7.096 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(F)cc1 2202381 RRYFUYUIDYOWCR-UHFFFAOYSA-N 461.360 5.072 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@H](C(C)(C)C)C3 2273248 MOGHEGVBHMNWQC-FQEVSTJZSA-N 482.759 7.969 30 40 JKEB CCCCCCCCCOc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(C)cc1 3146882 MQFXZAVMOOBRIQ-DEOSSOPVSA-N 465.619 6.106 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccc(O)cc2)cc1 4109282 XAQXWJNUHVGGMI-SLJQUXCSSA-N 491.594 5.588 30 40 JKEB Oc1ccccc1/C=N/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc(F)cc1 8399237 HLJPAHWUDPWHOE-JZMPZNLKSA-N 493.567 6.935 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@H](CCSC)C(=O)O 8763196 LVEZIJYFNHXBKG-BDOMIQSKSA-N 491.694 5.460 30 40 JKEB biogenic CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 8951426 XOLLJONSHTZFHE-CNPYVQQSSA-N 452.964 5.175 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9046378 AZPLVHOWWXHMEM-JOCHJYFZSA-N 488.565 5.978 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9123944 JPTIBPJAVQXKAX-QRQCRPRQSA-N 474.582 5.547 30 40 JKEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C(CC)CC 12682356 WMSMRAIHOLFIHO-WNMDNWPKSA-N 499.633 5.251 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4)c(Cl)c3)S2)cc1 13881102 VUYMPKQEYVWNRR-HMAPJEAMSA-N 483.420 7.026 30 40 JKEB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1 14074904 AKISWUGQRKCZJY-MHZLTWQESA-N 488.607 5.728 30 40 JKEB CSc1nsc(N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1C#N 15188633 VJMDLMKVNOIXDX-SSDVNMTOSA-N 459.394 5.524 30 40 JKEB Cc1cccc(NC(=O)[C@H](C)Sc2nc(O)c(C#N)c(-c3ccc(C(C)(C)C)cc3)n2)c1C 15859789 SCZOIYRETIBMQE-KRWDZBQOSA-N 460.603 5.755 30 40 JKEB COc1ccccc1/N=N/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1 16121758 JPSVEZORXAFMEF-WTRQJZIWSA-N 484.563 7.377 30 40 JKEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3cc(Cl)ccc3[N+](=O)[O-])N=C2c2ccccc2)c(C)c1 16678405 ZPVFTUGWUSNUOB-FVDSYPCUSA-N 489.963 5.926 30 40 JKEB COc1c2c(cc3c1[C@H](C/C(=N/O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2 20411362 COTWGGIERJHNGH-PILYFZOFSA-N 478.633 5.743 30 40 JKEB biogenic O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)Nc1cccc(Cl)c1 21722727 CEWNZWIHZIZPQX-VWLOTQADSA-N 463.990 6.021 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3Nc3ccccc3)c2C#N)C1 32124822 PJJKXHISEFHLFR-SFHVURJKSA-N 487.625 6.310 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(C(=O)c2cccs2)CC1 33011663 VAXKPTKNRYVTFW-UHFFFAOYSA-N 494.960 5.063 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(O)cc2)cc1 35147536 YQNOAUMOVIBNLJ-AREMUKBSSA-N 482.536 5.093 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C 35352945 XBAXOYRRMTXVHQ-NRFANRHFSA-N 489.472 6.499 30 40 JKEB C=C(C)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]([C@@H](C)CC/C=C(/C)C(=O)O)CC[C@]23C)[C@@]1(C)CCC(=O)O 38520465 VGVAABHRCNAZRM-UKFNWJJFSA-N 470.694 7.660 30 40 JKEB biogenic CCCCCCCCCOC(=O)NCCCCCCNC(=O)OCCCCCCCCC 60059887 COKFJIMPARAZAH-UHFFFAOYSA-N 456.712 7.500 30 40 JKEB CSC1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccccc2)NC(=O)N1c1ccccc1 71195181 KNLCMAFWOOLUPU-NRFANRHFSA-N 479.399 6.178 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)c1 83309966 ZFLLNRAUNKRZMK-QRVIBDJDSA-N 494.458 6.234 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2c1ccc(O)c2CN1CCN(c2ccccn2)CC1 94993398 MURZMZAICZSBPI-RRAHZORUSA-N 489.575 5.393 30 40 JKEB C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC 96023587 MOEVEIGHSLNJAI-RRXMTBKISA-N 452.723 8.292 30 40 JKEB biogenic CCCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12 97953043 BORSOGYQXGWBLI-UHFFFAOYSA-N 488.588 5.850 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC)C(=O)O)C2=O)cc1OC 101014945 FGTYSBPZOWEEFI-IGUVXGONSA-N 493.691 6.278 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(Br)cc3)sc2c1 101072835 OVPDWXHSSJXWNM-WOOAAIBNSA-N 495.354 5.587 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)s1 102430559 YHEUAYNCMSURMU-YDJIHCHBSA-N 475.551 5.327 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@H]2c1ccccc1 102646644 YLKYHSMWIXOTNT-RRPNLBNLSA-N 450.538 6.172 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@H]3c3ccccc3F)sc2c1 102870069 ODSPLFRJUYQALV-ZHHPLPSFSA-N 488.540 5.633 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(NC(C)=O)cc1 104082437 JWCJEPKTCVGNHF-XTCLZLMSSA-N 465.704 6.380 30 40 JKEB CCc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2Cc2ccco2)cc1 104522554 WOPRCLXWORXIIQ-PQHDRGKASA-N 475.570 5.205 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 226341579 GVWXAYCAMPHKLW-VMPITWQZSA-N 452.688 5.332 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 253590120 QGJZLNKBHJESQX-JJBCODRVSA-N 456.711 7.090 30 40 JKEB endogenous,in-man CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)cc1Cl 408720043 WHCSXJYEEOPSFK-LGJNPRDNSA-N 455.345 6.293 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC 408725105 FECCCWXGOFSEGP-BLEOTABNSA-N 458.583 5.767 30 40 JKEB O=C1/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)Sc2ccccc21 408732577 RZQLOPOTONWTAE-FBHDLOMBSA-N 492.221 7.664 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)c4ccccc4C3=O)c2-c2ccccc2)cc1 408732692 UBHRXIVHWLCEFU-UHFFFAOYSA-N 465.552 7.582 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1 408737160 MDBQAENDHCDSOY-LGJNPRDNSA-N 498.833 7.251 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c1C 408792050 HBWDWNYYQYTIQR-KPKWOQODSA-N 490.541 5.243 30 40 JKEB COc1ccc(Br)c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c1 408858583 UEZSSSDTLKAEMB-QFEZKATASA-N 469.404 6.401 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCc1c(Cl)cccc1Cl 408885981 CFMCJXUSVWWXHB-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB Cc1ccc(COc2ccccc2C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1 408897787 OHSYKHMRMKOPDG-UHFFFAOYSA-N 483.652 6.889 30 40 JKEB Cc1ccc(Sc2oc(/C=N\c3ccccc3Br)cc2Br)cc1 408908435 CLXAAKASYPHKSX-NHDPSOOVSA-N 451.183 7.015 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OCC)c1OCc1ccc(F)cc1 408931818 QQQVGLVSXGRXFE-IEKQPEIGSA-N 468.594 5.844 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C 408960005 HZDIMSFAJHYLBI-FMFFXOCNSA-N 450.670 8.183 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)c(Br)c1O 409090559 RFBIKWFOSZXBSP-GEVRCRHISA-N 483.082 5.176 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C1=O 409137504 WUKIJVYAQBIFRI-JMIUGGIZSA-N 487.806 6.328 30 40 JKEB C#CCOc1c(Br)cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC 409202267 QHNPIBWGTTZOOA-NKZWWHGNSA-N 485.447 6.304 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1 409203770 XWZOTLSDHVSDBW-UVHMKAGCSA-N 476.773 7.278 30 40 JKEB Cc1ccc(COc2ccc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)cc2Br)cc1 409210919 LQLVFCQTTBTVLE-MYVOUCEISA-N 487.463 6.426 30 40 JKEB COc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2cccc(C)c2)cc1 409212999 RXNURGQKJPNKMO-AFUMVMLFSA-N 453.336 5.534 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=Nc4ccc(Br)cc4)NC3=O)cc2)cc1 409231372 CNLUANAKOHUIKW-STZFKDTASA-N 481.440 6.800 30 40 JKEB Cc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1C 409283976 SNULAXDRVUNPMG-UHFFFAOYSA-N 451.368 5.139 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3c(C)n(Cc4cccc(C)c4)c4ccccc34)C2=O)s1 409336584 PXDSPFVBXDHHEQ-KWZANMFZSA-N 472.639 6.138 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409342451 GHIMWDPPWOPRSC-CYBMUJFWSA-N 481.836 6.208 30 40 JKEB C=C(C)Cn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1812505 RLMIFDUYZZFNOA-UHFFFAOYSA-N 499.680 5.653 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2213542 SUIJKOZKJKLZQF-UHFFFAOYSA-N 487.625 5.204 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(C)c(Cl)c2)c2nc3ccccc3nc12 2422104 LSIUWAPCDDBGHF-UHFFFAOYSA-N 450.970 6.245 30 40 JKEB CSCCCN1C(=O)/C(=C/c2ccc(C)c([N+](=O)[O-])c2)S/C1=N/c1ccc(C(C)(C)C)cc1 3309602 YGSZHEUXAKNYAZ-SGXAETBLSA-N 483.659 6.558 30 40 JKEB C=CCSc1nnc(N2C(=O)C[C@@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)s1 3629297 ZKEYJWWCPFBMHZ-LBPRGKRZSA-N 466.415 5.651 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl 6015356 OAQMZXQKFVQYEF-QFIPXVFZSA-N 457.357 5.609 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3C)n2)cc1 6246180 VDVAPBXRPHLUMN-NRFANRHFSA-N 463.606 7.023 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 6472062 ORNZAWZWTUGHFL-WNMDNWPKSA-N 483.634 5.635 30 40 JKEB CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)c(N)c3cc2C1 8416893 XTONUAIYVAXHNC-HOCLYGCPSA-N 492.714 6.730 30 40 JKEB N#CCCn1c(SCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)nc2ccccc21 8825103 KLZUOKJZXKHDRT-UHFFFAOYSA-N 450.951 5.272 30 40 JKEB CCc1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc2c1 9057187 HBHHHGJLZUJJKG-WYMPLXKRSA-N 466.291 6.184 30 40 JKEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9089122 XVEREALDPWEIBV-QFIPXVFZSA-N 477.904 5.097 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccccc1C#N 9197443 WHFYRWXHLCWHRT-VFLNYLIXSA-N 488.802 6.620 30 40 JKEB COC(=O)CCc1sc(N/N=C2/CCCc3c2[nH]c2ccccc32)nc1-c1ccc(OC)cc1 9272588 OMBIXGLCPJCFPC-ANYBSYGZSA-N 474.586 5.558 30 40 JKEB O=C1CCCC2=C1C(c1ccc(OC(=O)c3cccc(Br)c3)cc1)C1=C(CCCC1=O)O2 9720498 FLABRFDVLQGAED-UHFFFAOYSA-N 493.353 5.796 30 40 JKEB CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1C 9789258 GZIASSQEZKBSHK-INIZCTEOSA-N 465.648 5.595 30 40 JKEB Cc1cc(C(=O)/C(=C(/S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1 13479229 WJOKBOXACAQQFE-UHFFFAOYSA-O 462.545 5.711 30 40 JKEB Cc1ccc(C)c(/N=C2/Sc3nc4c(C)c(C)ccc4cc3CN2CCN2CCOCC2)c1 13562152 LUVWBEFNEPFHQN-BYYHNAKLSA-N 460.647 5.396 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@@H](C(C)(C)C)C3)c1 15946133 KDAPDUCFCAPECW-IUUQDGFPSA-N 481.061 7.564 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccc(F)cc3)[nH]c(=O)c21 20134296 ZKQIYWQZPHSSRM-OAQYLSRUSA-N 491.588 5.411 30 40 JKEB C[C@@H]1Nc2nc3ccccc3n2C(c2ccc(N(C)c3ccccc3)cc2)=C1C(=O)c1ccccc1 20569235 BGDZNPPISSLUKI-NRFANRHFSA-N 470.576 6.761 30 40 JKEB Cc1ccc(N2C(=O)Cc3c2nc2c4c(nc(N5CCCCC5)c(C#N)c34)NC3(CCCCC3)N2)cc1 25265839 PKHFEPMVGLPWBV-UHFFFAOYSA-N 493.615 5.519 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1C#N 32193955 OIQBXGZWTJSJFD-ZRGSRPPYSA-N 496.321 5.048 30 40 JKEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N\Nc1nc2ccccc2s1 33385958 BOKIROKLRJOYRY-DICXZTSXSA-N 463.522 5.701 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 33740262 XBHPYYVFAVNLAR-NRFANRHFSA-N 489.472 6.499 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)c3)nc2c1 38180014 MNVBKOUDXAOLJP-WOLHVBPDSA-N 494.345 7.135 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1Cl 59462524 DVWAELDNZLPMRO-ZMOGYAJESA-N 487.351 5.267 30 40 JKEB CCCCCCOc1ccccc1/C=N/Nc1nc(-c2ccc(C)cc2)c(-c2ccccc2)s1 59484310 LYPPWQPILOHXQM-MWAVMZGNSA-N 469.654 8.191 30 40 JKEB CCCCCCCCCCCCc1ccc(-c2ccc(CCCCCCCCCC)cn2)cc1 97949661 MICCUUPQTQIXSC-UHFFFAOYSA-N 463.794 10.895 30 40 JKEB O=C(NC(Nc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 98042923 FVQZHQNWIAJMJY-UHFFFAOYSA-N 470.641 5.430 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccc(Br)cc2)cc1 101069777 XXOVQKBRZKGORG-MRJHHRETSA-N 492.325 5.082 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102880185 ACSPCLUBONSFSD-YMMFOPJESA-N 459.929 5.285 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102893901 LEHOBDZFTHHAGM-NXLSWJSLSA-N 474.557 5.696 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1F 195569759 HWPKDJUVJZBVEV-UHFFFAOYSA-N 471.772 5.961 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OCC)cc1 408560231 GBSYQHMFVBRZPY-UHFFFAOYSA-N 458.587 5.338 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc(Br)ccc1OCCO 408719305 KXWOSVBKOLUYII-AREMUKBSSA-N 492.413 6.283 30 40 JKEB CCOc1cc([C@H]2N=C(SC)N(c3ccccc3)C(C)=C2C(C)=O)ccc1OCc1ccccc1 408731779 PTPYEEVDDIIUCA-MUUNZHRXSA-N 486.637 6.808 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 408750161 KYNOVPVGFIDTOW-MUXKCCDJSA-N 459.481 5.561 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N 408906415 JEUQKGILUFHQKB-DMAPRCRCSA-N 469.566 5.688 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2C)cccc1C(=O)O 408936218 ORTRPDGZKDXUFS-BOMCCUKISA-N 490.541 5.243 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3cccc(F)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408938109 RTAFUBFNMJCZFZ-BUNZEZOSSA-N 462.502 5.337 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1 408965342 KKCFBISWDXNVDO-CIAFOILYSA-N 482.920 5.648 30 40 JKEB CCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(C#N)cc3)C2=O)cc1Br 408987439 XSHRJYZKNHZXCP-KGENOOAVSA-N 471.354 6.191 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccn3-c3ccc(O)cc3)SC2=Nc2ccccc2)cc1 409023480 DXPBRANCAHBCLD-KSVGNYRWSA-N 495.560 5.685 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c1)C1=C(CCCC1=O)N2 409045635 GTXWWTKAANGASE-UHFFFAOYSA-N 486.370 6.413 30 40 JKEB Cc1sc(-n2c(C)cc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c2C)c(C#N)c1C 409070773 NEBCJDNHTYQODC-HCXDNJAASA-N 474.699 7.479 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC 409084176 AFKITDUAGOYONV-GEZLPURSSA-N 470.594 5.933 30 40 JKEB C#CCOc1c(Cl)cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OCC 409091603 QGXSXUKRCALREW-FDVSRXAVSA-N 497.016 5.965 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1cccc(F)c1 409095102 BLGSAGUNFUOSJF-XODNFHPESA-N 477.414 6.176 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccc(CC)cc4)N(C)C3=O)o2)c1 409164778 NTBHUKJKCQEISO-NEWZVLFWSA-N 460.555 5.920 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cccc(OC)c3OCc3ccc(C(=O)O)cc3)cc2)cc1 409186587 FDKGGXOTTXUFDM-UXHLAJHPSA-N 483.520 6.524 30 40 JKEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccccc1Br 409201450 MZYZUNQAUYQNMT-SCTUZPNZSA-N 460.441 5.946 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OCC)c2)cc1 409203273 VDKJSJJYQWGHMT-WGOQTCKBSA-N 473.978 5.964 30 40 JKEB COc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O 409242888 PNGFOFZPZLMRFG-ZEHKLFRWSA-N 483.678 5.470 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cn(CC#N)c4ccccc34)cc12 409288685 BLDKMQGQNALKTE-UHFFFAOYSA-N 473.492 5.179 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc2c(c1)OCO2 409294158 NZAPBDLJONXYNU-UHFFFAOYSA-N 468.557 5.463 30 40 JKEB C#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1OC 409296847 JKGGWPDOFRHNPF-UHFFFAOYSA-N 494.389 5.110 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)CSc1ncnc2[nH]cnc12 2171245671 RPLOHIUBYIHFNL-LAVOGBOOSA-N 464.635 5.162 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 720543 GIRPQDHFVCPOHR-IQMFZBJNSA-N 456.489 6.626 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1ccccc1Cl 863213 YEGCWHVQILKOSO-WPWMEQJKSA-N 450.922 5.155 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2 1409687 HVPOIIKPYHIFOH-VVFBEHOQSA-N 470.572 6.901 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1834793 VGUYLLUHQNTNNP-UHFFFAOYSA-N 499.680 6.284 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c1C 2660789 BVIRWHKWWDQPCC-UHFFFAOYSA-N 477.655 5.702 30 40 JKEB COc1ccc(C(=O)O/N=C/c2c(C(F)(F)F)nn(C)c2SCc2ccccc2Cl)cc1 3052431 BEIOTRIMEFDJST-KBKYJPHKSA-N 483.899 5.584 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2Cl)cc1 4048065 XERYSQRSGASDII-QMTYFTJSSA-N 465.380 6.982 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 8444183 HSLLPSOCYMZCNM-MHZLTWQESA-N 484.552 6.198 30 40 JKEB O=c1c(/C=N/Nc2nc3ccccc3s2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 8711976 VTAQTRITXYKDTH-AFUMVMLFSA-N 468.567 5.498 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 8973885 PZJXGCJAGATMQI-JOCHJYFZSA-N 492.503 5.756 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)S1 9057138 PWCOFPGXTWWXFA-MTJSOVHGSA-N 471.434 7.345 30 40 JKEB COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3OC)ccc2C1=O 9216293 AHTRSSNBVAXPHQ-UUYOSTAYSA-N 481.298 5.302 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 9296667 LVZDHWYDNJSRPU-CIAFOILYSA-N 455.366 6.464 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 9334210 HEPNMDVAXRCMFM-SANMLTNESA-N 485.584 5.240 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)sc2c1CCC2 9410762 MSKHSGVVZHAYFA-CJNGLKHVSA-N 463.510 5.279 30 40 JKEB COc1ccc(OC)c(/C=N/n2c(SCC(=O)c3ccc(C)cc3)nnc2C2CCCCC2)c1 9581145 JOVLDFHDAFGFGT-JVWAILMASA-N 478.618 5.509 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)NCCc1ccccc1 9846360 HTFPCHFZPZIMEI-PNJMJVHGSA-N 478.017 5.221 30 40 JKEB COc1ccc(/N=C2/C(=O)N3c4c(cc(OC(=O)c5ccccc5OC)cc42)C(C)=CC3(C)C)cc1 9971186 JWVLPEATKWZKRY-QCWLDUFUSA-N 482.536 5.586 30 40 JKEB O=S(=O)(c1ccc(Cl)c(/N=C/c2ccccc2Br)c1)N1CCCCCC1 12587711 KEYSDPPLQOHLGQ-HYARGMPZSA-N 455.805 5.418 30 40 JKEB CCOc1cc(Br)cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c1O 15015786 AXCHNYJXETWFDE-NVNXTCNLSA-N 498.196 5.208 30 40 JKEB Clc1ccc([C@@H](Nc2ccccc2)[C@H](N=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 16477243 DWXJOKZTKCSZDM-CZNDPXEESA-N 487.046 8.772 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@H]2c1ccc([N+](=O)[O-])cc1 17242581 NMWHMRCSERQEAR-NRFANRHFSA-N 461.547 5.137 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 19770289 CYEPKAHOMLCHJH-HFJWLAOPSA-N 462.977 5.582 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(OC)c4O)cc3)nc2c1 22715776 ROHMCJHBGLOHKC-PJAVDKHJSA-N 479.374 7.236 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)cc1 29763332 WHPZSNKZTWAFHR-COEJQBHMSA-N 492.604 5.827 30 40 JKEB Fc1ccc(Nc2nc3nonc3nc2N/N=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 35302542 PSASXDQLCWNUNB-MRUKODCESA-N 484.278 5.908 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1 35981153 MHSHLKOFHPUNPT-YPXVIYJXSA-N 461.558 5.104 30 40 JKEB COc1ccccc1C(=O)Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 59193766 LXZAZJLLVYJGEG-UVHMKAGCSA-N 498.391 6.791 30 40 JKEB Brc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)oc1N1CCCC1 59303307 UBBPUHYCDRXOQC-JVWAILMASA-N 453.424 6.861 30 40 JKEB CCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2nc3ccccc3s2)cc1OC 68603704 TVWOLTLSJMJVJH-UHFFFAOYSA-N 495.729 9.359 30 40 JKEB COc1cccc(C2=NN(/C=N/Nc3nc(-c4ccccc4)c4ccccc4n3)[C@H](c3ccccc3)C2)c1 95116795 NSKQRXOMBBNHPI-AOYMVWLXSA-N 498.590 6.512 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C)CC4 97950994 BTWSYPQXYTZGOZ-QGZVFWFLSA-N 466.676 6.282 30 40 JKEB Cc1ccc(-c2csc(N3N=C(c4ccccc4)[C@@H]([C@H](c4ccccc4)C(C#N)C#N)C3=O)n2)cc1 100006128 GKMXOSPGVVYWJR-CLJLJLNGSA-N 487.588 5.933 30 40 JKEB COc1ccc(Br)cc1/C=C1/S/C(=N/c2ccccc2)N(C2CCCC2)C1=O 100076371 ZIIGVVJKJMSPEU-NFVLHAOASA-N 457.393 6.004 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2cc(Cl)cc(Cl)c2)ccc1Sc1ccc(Br)cc1 100474731 YIGYJTBEWMVJOH-FOKLQQMPSA-N 482.186 7.566 30 40 JKEB Clc1cc2c(cc1/C=N/c1ccc3nc(-c4ccc(Br)cc4)oc3c1)OCO2 100501519 SNMFIGMVVIXMNF-YSURURNPSA-N 455.695 6.390 30 40 JKEB Cc1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Br)c4O)c3)nc2c1 100502883 WEYVYXVRINQPPW-BHGWPJFGSA-N 486.163 6.784 30 40 JKEB Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 100822157 BBWYNGLSMRHGTQ-OLFWJLLRSA-N 458.583 5.663 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(O)c(C(=O)O)c3)C2=O)cc1 101014873 HTRWSVHSHPMDCM-PXLXIMEGSA-N 485.627 6.236 30 40 JKEB COc1ccc(N(C(=O)c2ccccc2)/C(=N/c2ccc(Br)cc2)c2ccccc2)cc1 101557040 LLDKTZHHSWQOSS-PBBVDAKRSA-N 485.381 6.883 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc1OCC 101633096 FAPKGQQSNATOIR-VJNRNXQMSA-N 489.641 5.712 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 102857082 CNZYHNZFJCYFSU-HOGKFDNTSA-N 490.968 5.975 30 40 JKEB O=C1[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@@]1(c3ccccc3)C=C(c3ccccc3)C(=O)[C@H]21 104145686 ZNSDOHROCTWSCM-HHISBTQYSA-N 464.564 6.647 30 40 JKEB S=C(/C=C1/SC(=N/c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1)Nc1ccccc1 104311458 CSEXUSPPVBOWEZ-VSNGSTQMSA-N 490.657 7.981 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/[C@H](CC)CCCC 104378986 WMLREYKLSMRNEJ-VOUPIIBTSA-N 453.825 8.914 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1 113833410 POJNJAVDTKMHHY-WSDLNYQXSA-N 462.983 6.196 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(C(C)(C)C)cc1 170414964 RSOZMVXWJBTETP-QHCPKHFHSA-N 480.561 5.286 30 40 JKEB C=C(C)[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CC 263612838 YOXXESRXSQRNHU-UFEGQHGSSA-N 452.723 8.292 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4c(F)cccc4Cl)cc3)S2)c(C)c1 408601924 MDYMMCQKDLSTIP-YDZHTSKRSA-N 466.965 6.567 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1 408779017 OXZCIYLABCEQOR-NDENLUEZSA-N 499.375 6.162 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)ccc1OC 408907003 KXZOGLUJTTVFOF-WEOUEGTISA-N 458.583 5.941 30 40 JKEB N#CCn1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c2ccccc21 408919626 ZIYSCHTXWWFCBT-FZVXQAMESA-N 492.560 5.667 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccccc1 408962207 XIXGOQOLEAUORP-HRCCQFLKSA-N 472.566 5.978 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cccc(F)c3)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408964067 BMDHIDFJFXYALQ-SNSUMWEISA-N 492.528 5.345 30 40 JKEB Cc1cccc2c(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)c(-c3ccccc3)[nH]c12 408997598 RZUZNVVVUZFQRG-BIZUNTBRSA-N 495.692 7.897 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1Cl 409009895 CILYVLYPJQNFTC-JUNNKWNPSA-N 478.017 6.222 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3cc(C(=O)O)ccc3C)N(C)C2=O)cc1Cl 409019162 IIRPFRFAKUMVPN-XKVRLVGLSA-N 458.967 5.758 30 40 JKEB COc1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)c([N+](=O)[O-])c1 409081557 PZFNOWGWHZUZQE-PJAVDKHJSA-N 463.559 6.698 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409087805 ZSEKIENWRGYFHH-MVTUMNDISA-N 476.642 6.738 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1 409136289 TUCHAUFRNUWQHU-UHFFFAOYSA-N 469.541 5.328 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 409139352 NDKQHKIQORMGFJ-LJQANCHMSA-N 492.330 5.176 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 409211194 LCHQBDTZQFTKJP-BRJLIKDPSA-N 465.174 7.094 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3C)c2C)S/C1=N/c1ccc(OC)cc1 409230711 FPFDFFVBTZKAIW-FVGZADTASA-N 480.033 6.688 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1cccc(C)c1 409280557 LLHKWAXAIGQHGG-UHFFFAOYSA-N 481.596 6.222 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(C)(C)C 409321682 URLBGCPQQDMLRV-UHFFFAOYSA-N 490.829 6.072 30 40 JKEB Cc1ccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)cc1 409350941 VCOQYAVPUPEMPW-UHFFFAOYSA-N 454.313 5.179 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1cccc([N+](=O)[O-])c1 1531226851 KJGJDYLKMNUNRW-CAUYNWHBSA-N 494.349 5.254 30 40 JKEB Cc1cc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)ccc1Br 662233 JUCNMGBHSJZUDD-UHFFFAOYSA-N 482.359 5.151 30 40 JKEB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 1203711 LRZACYOTAGWCQB-UQBPGWFLSA-N 465.977 5.606 30 40 JKEB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)c(C(C)C)cc1Cl 2725888 IJNBPYFLMYJQBE-UHFFFAOYSA-N 492.041 5.040 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)cc3O)nc2c1 3099016 MNQQKPZLZFAROX-MZJWZYIUSA-N 473.326 7.282 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)nnc12 3343328 GMCSNPUGORSARM-RUZDIDTESA-N 491.576 5.428 30 40 JKEB CC(C)(C)c1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 6075318 BCQBMPNBRPQZIC-UHFFFAOYSA-N 462.618 7.560 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 6195938 QWLKBMUGBVGUPJ-SANMLTNESA-N 475.585 5.181 30 40 JKEB biogenic N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccccc1Cl 6474332 ZPHKHAFKXVLEMQ-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB FC(F)(F)c1cnc(-n2cccc2/C=N/Nc2nc3ccccc3nc2C(F)(F)F)c(Cl)c1 8781670 GDKOGAHVAYNATI-VYVUJPJFSA-N 484.791 5.953 30 40 JKEB Fc1cccc(Cl)c1CO/N=C(\c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1 8782034 PFLJUXYOITWYHT-VNKHSONBSA-N 493.203 7.620 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCCCOc1c(C)cccc1C 8874996 UZQGCCXFUHOQMN-OVVQPSECSA-N 463.534 5.904 30 40 JKEB CC(C)CN1C(=O)[C@@H](CC(=O)Nc2ccccc2Br)S/C1=N/c1ccccc1 9172512 BOSOACBUETZISA-QCLNCQLRSA-N 460.397 5.065 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9266858 NUTWHHOSWGDHCE-XYZCENFISA-N 452.408 5.052 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 9272144 PEFIGPNYQNNNBF-QFIPXVFZSA-N 462.343 5.536 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(C)n(C3CCCCC3)c2C)C1=O 9295787 USPONPGKISLWSV-KQWNVCNZSA-N 480.630 6.162 30 40 JKEB C=CCn1cc(OC(=O)c2ccc(C)cc2)c2c1nc(-c1ccc(C)cc1)n1c3ccccc3nc21 9308575 QNWHBSMOIKWXLG-UHFFFAOYSA-N 472.548 6.526 30 40 JKEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1F 9357924 XTRWDAGZJMWUSW-ZVQQDINOSA-N 467.418 6.027 30 40 JKEB Cc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1c[nH]c2ccccc12 9561821 UNPZPYLXHYEHDD-UHFFFAOYSA-N 498.999 5.980 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C/c2ccc(OC)c(OC)c2OC)sc2c1CC[C@@H](C)C2 9907688 KLOGRBCNCQVVRH-NEZLHVBRSA-N 494.613 5.910 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1OC 10002431 MQTJWJAOCNCDCJ-UHFFFAOYSA-N 488.536 5.441 30 40 JKEB C=CCn1c(-c2ccc(C)cc2)c(NC(=O)c2ccco2)s/c1=N\c1ccc(OCC)cc1 12374281 QTYLLHSXJOIQFX-RQZHXJHFSA-N 459.571 6.187 30 40 JKEB Cc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(I)cc1 12600483 GRXCPWSUZLBEMK-CIAFOILYSA-N 460.275 5.053 30 40 JKEB C=CCN1C(=O)[C@]2(Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c2ccccc21 13799486 AQCCSAAHTUIMHO-ZEQKJWHPSA-N 486.369 5.378 30 40 JKEB COc1ccccc1/C=N/Nc1nc(-c2ccc(C)cc2)c(NC(=O)Cc2ccccc2)s1 16806590 AQSNKLWHGFFOHP-WPWMEQJKSA-N 456.571 5.754 30 40 JKEB CCOC(=O)C1=C(C)NC(Cl)=C(/C=N/OCc2ccc(F)cc2Cl)[C@H]1c1ccc(Cl)cc1 20405654 MXZOONTVJQBMIY-XHDTVTNOSA-N 497.781 6.309 30 40 JKEB CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(Cl)cc2)CC1 20461805 HKKHHRZAAXXVEB-UHFFFAOYSA-N 458.009 5.596 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/C=C(c3ccc(OC)cc3)OC2=O)cc1Br 39986922 HXLPQGFOIXQZIN-DHDCSXOGSA-N 492.163 5.766 30 40 JKEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2Cc2ccccc2)cc1 55211626 YSXJIJABLWSGCO-ZAROTGLESA-N 479.989 5.509 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3c(Br)c(C)n(-c4ccccc4)c3C)S2)cc1 59104135 VUHCYLOZSQMKDS-MOSHPQCFSA-N 466.404 6.057 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2Nc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])c1 100050631 IWLLKVZCYUDLOW-UFFVCSGVSA-N 457.786 5.264 30 40 JKEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3CC[C@H]4C3=C(C)C)c2C#N)cc1 102829668 IEKPREJNOKFOGB-VBPFZCOLSA-N 458.627 6.591 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)ccc1OCc1ccccc1 102879983 NNUARTLDRBRRQJ-IUKMQXEJSA-N 490.625 5.009 30 40 JKEB O=C(OCC(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 169795679 YGRBGUHQAHQHNF-UHFFFAOYSA-N 458.117 5.144 30 40 JKEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)c2ccccc12 225922294 FWRKFOIONDNSEG-UHFFFAOYSA-N 491.609 5.589 30 40 JKEB CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@]12C 254045458 KQJSQWZMSAGSHN-BNSUVIFSSA-N 450.619 6.698 30 40 JKEB biogenic CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 408539714 YENUUBOLMLTEFF-PTGBLXJZSA-N 450.535 5.101 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(C)cc(-c4ccccc4)n3)c2C#N)C1 408582145 MCEKQLLGDMOBDE-LJQANCHMSA-N 490.698 6.657 30 40 JKEB Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C(=O)NC2=S)cc1 408759747 KTYSDJBMLUOWCM-NQMOZFCVSA-N 471.626 5.229 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 408820275 VAJBUHQPXMWHQC-LSDFYIEESA-N 489.394 6.270 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1 408851895 BEXBINBSFJXQDX-UFFVCSGVSA-N 451.729 6.814 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 408907394 NAYXPKQPHIJKIY-WZNPNLAZSA-N 486.593 5.985 30 40 JKEB FC(F)(F)c1ccc(N/N=C\c2ccc(OCc3ccccc3)c(I)c2)cc1 408930900 DOFLSOFLBDEFRC-ZMFRSBBQSA-N 496.270 6.335 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N\c3ccc(N4CCOCC4)cc3)o2)c(Br)c1 408931755 PTQOREHXFFEPOD-UCQKPKSFSA-N 456.296 5.205 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccc(F)cc1 408966057 MOLUMTHEQSKPBV-LPYMAVHISA-N 482.964 6.267 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)C1=O 408996946 KQHVFNALHQNHMY-JCMHNJIXSA-N 488.565 5.336 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cccn1-c1cccc(Br)c1 409013664 NEOWNGQYHBQNON-MTJSOVHGSA-N 465.132 5.903 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409055766 PUIUSIDFQVBPFX-RPPGKUMJSA-N 489.815 6.655 30 40 JKEB COc1ccc(COc2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2)cc1 409085438 ZAECJQSZEUIUJR-ONWZCDOSSA-N 458.627 7.109 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(F)cc1 409102515 AUCOKTKHHQFEIR-VPUKRXIYSA-N 467.850 6.317 30 40 JKEB COc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCc1ccccc1C#N 409207393 UCQNQECNYPCTKG-QRVIBDJDSA-N 475.595 5.102 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 409213351 SSXNZPVMQRARBQ-RWPZCVJISA-N 464.790 7.894 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409213896 WDDRUBSLJQRHRP-KVSWJAHQSA-N 478.854 7.435 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)S/C1=N/c1ccc(OC)cc1 409237484 WZJROTKJXIKTRS-PHSRYYMBSA-N 461.587 5.735 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O)c(Br)c3)cc12 409280016 JBMFRUPXQLKUEV-UHFFFAOYSA-N 490.313 5.169 30 40 JKEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409281015 CJYQGUOKWBKEPZ-GOSISDBHSA-N 481.508 5.022 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3-c3ccccc3C)cc12 409287926 ATYLKZKJLIHINB-UHFFFAOYSA-N 474.520 5.800 30 40 JKEB CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC 409294843 NATCXHCKHJVEOG-UHFFFAOYSA-N 473.916 5.753 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(OCC)cc1 409317745 RQIRMSJUJDCOCF-UHFFFAOYSA-N 493.405 5.573 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409333417 SHCPIXFHAQXELB-OAQYLSRUSA-N 455.027 5.845 30 40 JKEB CC(C)(C)c1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc(C(C)(C)C)c1O 409337865 YCUCZPXXOJXZEC-ZALFHLGZSA-N 490.713 7.924 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@]12C)C(=O)O 514288114 PIOPKGSSDJNWCL-GRUCONSJSA-N 452.679 7.384 30 40 JKEB biogenic,in-vitro O=[N+]([O-])c1cccc(-c2nc3ccccn3c2/N=C/c2ccc(I)cc2)c1 1231427 DQFPZOGYGULYDF-LPYMAVHISA-N 468.254 5.265 30 40 JKEB Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1ccccc1 2210453 MTBCGFWBMQWRQN-UVHMKAGCSA-N 496.379 5.189 30 40 JKEB Cc1cccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)c1C 2234700 HJHCBYFJLGIWKU-DEOSSOPVSA-N 480.568 5.488 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc(-c2ccccc2)c1-c1ccccc1 3082085 WCFJUDGQWNXRPQ-FMFFXOCNSA-N 499.526 7.723 30 40 JKEB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1C 3352163 WNSYTBMUISQQSY-SFHVURJKSA-N 462.571 5.375 30 40 JKEB N#Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccc(F)c(Cl)c2)cc1 3353605 UBUCWNIRYSHFRF-UHFFFAOYSA-N 489.790 7.198 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)oc2cc(Br)ccc12 3417957 GTWSNRVNNKUEAK-UHFFFAOYSA-N 492.350 5.935 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 8896812 DDBCUTOZRBOAQU-JOCHJYFZSA-N 476.504 5.920 30 40 JKEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(Cl)cc1C(=O)c1ccccc1 9136328 MXMSDWLBVSUMPL-WMMMYUQOSA-N 499.983 5.885 30 40 JKEB COc1ccc(/C(C)=N\OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)cc1 9209743 LYYWQCNZWLATKF-ZKSZTDLPSA-N 493.523 5.065 30 40 JKEB COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(OC)c1O 9434770 ARRHSJMDRLVGSM-AREMUKBSSA-N 470.525 5.226 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 9780971 CTRMAKQYLMDLJF-NRFANRHFSA-N 458.587 5.105 30 40 JKEB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(Cl)cc1Cl 9848693 MFNLPWAJXJDNSS-UHFFFAOYSA-N 466.781 5.528 30 40 JKEB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 10434314 GOAIXTZIEKYAMU-UHFFFAOYSA-N 488.396 5.278 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 11614335 NUUBLEUYGUPBBO-HSZRJFAPSA-N 484.508 5.856 30 40 JKEB Cc1sc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)c(C#N)c1C 12474488 GZIWBOKMEDZZBA-UHFFFAOYSA-N 455.565 5.173 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2C(F)(F)F)c(C)c1 12653780 MIOSMPUVFGLKQM-LGJNPRDNSA-N 492.479 5.477 30 40 JKEB N#Cc1cccc(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)c1 12802303 APWUAFREVMNQLY-IBGZPJMESA-N 468.376 5.270 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(C(F)(F)F)c1 13286478 HWWHBQYRNPQEOX-UZLGTQPFSA-N 465.522 5.708 30 40 JKEB CCc1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4O)c3)nc2c1 13898718 AOXSFSQFJLNDQG-BRJLIKDPSA-N 455.739 6.929 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3nc4ccccc4[nH]3)cc2Br)c(Cl)c1 14134290 DQPSIWDZFWYZOO-OPEKNORGSA-N 490.188 6.657 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3)c2c1 15920357 UZQGEZDFIMEELB-QHCPKHFHSA-N 458.539 5.059 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)cc2C)CCCC3)c(OC)c1OC 15946417 ZAHLHJCSYRJAMW-RWPZCVJISA-N 478.614 6.272 30 40 JKEB COc1cccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1O 19855734 APJLCTQEVGDMMH-TURZUDJPSA-N 472.566 5.547 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 20133526 NSKQTSBNXLRSMS-JOCHJYFZSA-N 452.938 5.006 30 40 JKEB C=CCOc1c(I)cc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1OC 33927637 XMNXHJZLUAFZHE-LICLKQGHSA-N 474.294 5.154 30 40 JKEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)c1 59459450 NMUWQWVALATJQH-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB CCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1Br 59663992 HOEHZZYKLBZOCH-VFCFBJKWSA-N 488.466 8.198 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3cccc(Cl)c3)sc2c1 102858258 UBDYHZYJZMDNLY-HFEWCJDKSA-N 492.959 6.332 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102875758 UARDNDZLFCPMNF-COUQNMRISA-N 488.634 6.724 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(Cl)cc2)cc1C 103143779 TZOGTCFCUROYOO-ZHHPLPSFSA-N 471.981 5.286 30 40 JKEB C=CCOc1ccc(/C=c2\s/c(=N/c3ccccc3)n(Cc3ccc(C(=C)O)cc3)c2=C)cc1 111504659 NJEVEPLZVJTEMF-GFHNIQJOSA-N 466.606 5.163 30 40 JKEB CCCCCCCC[Sn](CCCCCCCC)CCCCCCCC 195806530 XMHKTINRBAKEDS-UHFFFAOYSA-N 458.383 9.563 30 40 JKEB CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)c2cccnc2O1 195998139 AITYHXKECSDIBE-UHFFFAOYSA-L 482.253 6.794 30 40 JKEB CC[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1ccc(C)c(Cl)c1 215723371 RLOQGYDXGATNTA-SODVTCOWSA-N 458.414 6.957 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC 408540027 LZBUTCXACVDZCA-HAVVHWLPSA-N 473.038 6.980 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)c1 408544367 SPRGSXYHWKZWSI-RDRPBHBLSA-N 453.542 5.063 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 408630670 WVHIMSOVJJXXMQ-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 408734612 ZPVVRDBKWOEYNC-YCIYHOANSA-N 481.857 5.109 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)nc1 408749541 HKIFDVYRPIMSRF-OPVMPGTRSA-N 496.148 6.084 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccc(-c2cccc(Cl)c2)o1 408753964 SCCYQZVXPOZXPB-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)o1 408760733 FDHHEYLAWDJXCO-ODLFYWEKSA-N 484.331 5.817 30 40 JKEB CCn1c2ccccc2c2cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@H]4C)C3=O)ccc21 408852095 IDDLWIOUBGTASV-QSLGRIPDSA-N 493.676 7.997 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3Cl)c(OC)c2)C2=C1CCCC2=O 408927899 YCTUFRXZIWTAEX-UHFFFAOYSA-N 492.015 6.361 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1OC 408946165 YIFBDVXUDGVOSU-VCFQAFBRSA-N 471.000 7.491 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C=C(c3ccc(Br)cc3)OC2=O)cc1 408974997 IJUQGGTXPMIMIX-FXBPSFAMSA-N 455.392 7.170 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc1OC 409020724 SMJDNPKVHXYRIQ-NGIYOEEDSA-N 493.810 5.910 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccc(C)cc1 409030478 DMDKJGISTCJNKF-DANHRZQXSA-N 486.815 6.340 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)c([N+](=O)[O-])c1 409064994 RMNJFZXHIZOVAV-KIBLKLHPSA-N 482.815 5.477 30 40 JKEB COc1cc(/C=N\Nc2nc3ccccc3s2)c(Br)cc1OCc1ccccc1F 409078805 DCLNOJGVUNSTCZ-ROTLSHHCSA-N 486.366 6.232 30 40 JKEB O=C(COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)Nc1ccc(F)cc1 409101199 AKARNVBUUCDWDK-KKMKTNMSSA-N 476.386 5.216 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409108962 ZWVHHNKPTNQZEM-WOJGMQOQSA-N 450.343 5.803 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)cc2)c1 409154752 HLDWXAFQGLAROE-ZVHZXABRSA-N 483.549 5.121 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O 409174897 VLFQCEOAWVXBAJ-GIDUJCDVSA-N 494.164 5.025 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409199791 DLRDZDBBDJQHBD-WYMPLXKRSA-N 455.854 6.325 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3c(C)cc(C)cc3C)c2C)S/C1=N/c1ccc(F)cc1 409244156 YRKWAVOLACFRTD-CSBWODFHSA-N 461.606 6.782 30 40 JKEB COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OC(C)=O 409273971 AXNVKMWFRIEKIC-UHFFFAOYSA-N 499.567 5.320 30 40 JKEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccccc1F 409280271 KPYKCYHPLCYBAU-UHFFFAOYSA-N 496.336 5.076 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(C#N)cc2)cc1C(C)C 409280770 KXBHJBOBUIACTP-UHFFFAOYSA-N 450.542 5.648 30 40 JKEB C#CCOc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409291476 CQBPROPLCHJJMQ-UHFFFAOYSA-N 453.885 5.357 30 40 JKEB C#CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC 409304803 LDBYJSXTMHVVBA-UHFFFAOYSA-N 483.911 5.366 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1 409314381 SMKAHGIZAHNDFS-INIZCTEOSA-N 467.411 5.463 30 40 JKEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 409326400 KBIUWIFZDAITAC-HNNXBMFYSA-N 484.394 5.388 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccc(C)cc2C)C1=O 409334075 SZGRSVONQQVVES-UNOMPAQXSA-N 460.418 6.037 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)o1 409388664 VIUQAXUNJDMZTQ-MZJWZYIUSA-N 453.410 6.899 30 40 JKEB O=C(NC(=Nc1cc(F)cc(Cl)c1)Nc1cc(C(F)(F)F)[nH]n1)c1cccc(Cl)c1 1357109283 GPLAWHGEODGIAW-UHFFFAOYSA-N 460.218 5.404 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccn1-c1ccc([N+](=O)[O-])cc1 1531124397 GGSLJAVDPZOPLH-QFEZKATASA-N 494.349 5.038 30 40 JKEB CC[C@H](C)Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385238 TYOPQTZDTZJNQW-DCMOEJRUSA-N 476.374 5.886 30 40 JKEB 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 1534691121 ZNDCXCGTAALLTP-ATVHUTHTSA-N 470.694 6.723 30 40 JKEB Cc1cccc(F)c1C(=O)C=C(O[C@]1(C#Cc2ccccc2)Cc2ccccc21)c1ccccc1 2049246203 SRNWPJYJJSSVAL-JGCGQSQUSA-N 458.532 6.878 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(SCC(=O)NC4CCCCC4)sc3c2)c1O 1445583 MSQSCQQTHZAWBH-ZMOGYAJESA-N 455.605 5.302 30 40 JKEB C=CCc1ccccc1OCCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21 1840199 OUCYXIGZPJLTHG-MTDXEUNCSA-N 452.583 6.505 30 40 JKEB Cc1ccc(OCCn2c(C)c(/C=N/Nc3nc4ccccc4s3)c3cc(C)ccc32)c(C)c1 1864583 YLUQWLIWNWQTLI-STBIYBPSSA-N 468.626 7.010 30 40 JKEB N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)C[C@]1(c1ccccc1)N=2 2299183 RHYSUBCKZCTIDE-IEWVHIKDSA-N 462.556 5.406 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1O 3035840 BTKUCQTUNLZDBU-JFLMPSFJSA-N 453.454 6.411 30 40 JKEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 3066605 HMQDATSWRULVCM-XODNFHPESA-N 477.948 7.427 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(Cl)cc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089334 FUYOOHYGVYDFMW-SMTACHQSSA-N 478.042 6.557 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 5920564 YADCAHVGBNIIRI-SANMLTNESA-N 499.563 5.778 30 40 JKEB Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c1 6193981 SFJWVXUZUPSERO-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc5ccccc45)nc3c2)c1O 6905990 SEDFCTNFHOBIMG-MZJWZYIUSA-N 473.326 6.875 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCCOc3ccc(C4CCCCC4)cc3)cc2)cc1 8874754 HBHDSVUBWCYUNC-VFCFBJKWSA-N 459.546 6.546 30 40 JKEB COc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1Br 9036107 SILFPWSSCHSCBQ-SXGWCWSVSA-N 496.224 5.729 30 40 JKEB COc1c2c(cc3c1[C@@H](C#C[C@@]1(C)CC[C@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 9045865 DVCAFCGULOZKGX-DOTSRWBLSA-N 490.620 5.199 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 9123649 RAOMRAYTXKORBP-HXUWFJFHSA-N 480.542 5.679 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 9235048 QRBLHJMGMYLNRH-YBFXNURJSA-N 482.905 5.336 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)o1 9304655 CUZYQIPEPDHBAI-HZPABMAHSA-N 480.545 6.449 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 9354210 FTFXSIQHRNDJJP-MHZLTWQESA-N 491.547 5.143 30 40 JKEB CCCCCC(=O)N1c2cc(C)ccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 9452770 WXEAZZFEJONOEK-NRUKRWIHSA-N 496.626 7.615 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C(C)=O)c2)ccc1Cl 9506722 NUPVPODJVFPZAV-UHFFFAOYSA-N 468.962 5.176 30 40 JKEB CCc1ccc(N/C(=N/C(=O)N2c3ccccc3Sc3ccccc32)Nc2nc(C)cc(C)n2)cc1 12564489 NREJSLLTSABSGQ-UHFFFAOYSA-N 494.624 6.959 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\[C@@H](C)c2ccccc2)c1 13286134 NBUUWXHPDGFRAX-NHTSNIITSA-N 492.069 7.257 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1[C@H](C)Oc1ccc(C)c(C)c1 13867855 WHSHRIINRHPRJA-INIZCTEOSA-N 458.534 5.230 30 40 JKEB COc1cc(/C=C/C(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)cc(OC)c1OC 16249282 VCMUFMPTVSQWEZ-JLHYYAGUSA-N 473.956 6.786 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N\c2ccccc2)N1C1CCCCC1 16451046 IYDLTVQWVIPTNA-BOTKPODPSA-N 486.612 7.341 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3cccc(OCc4ccccc4Cl)c3)n2)cc1 16672903 IFGNMKGRMHAHNN-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccccc2C(F)(F)F)cc1OC 18197292 YOLXGVARHZUFEJ-RBZFPXEDSA-N 485.462 5.110 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1 22569394 IHCZEXVWOVVXRT-INIZCTEOSA-N 461.612 5.450 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23983538 NPDGTLSRSXHCNP-UHFFFAOYSA-N 470.623 5.277 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccc(Cl)c(Cl)c4)c3C)C1=O)cn2C 28182488 VATQNWSGDYLACR-GATIEOLUSA-N 494.374 6.997 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2[N+](=O)[O-])N(Cc2ccc(F)cc2)C1=O)Nc1ccccc1F 33881265 UDIVUKGCGVPTSU-QTEAAIINSA-N 496.495 5.034 30 40 JKEB COc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1 35671631 BYZSJHGAKFQFGD-QHCPKHFHSA-N 466.969 5.426 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccccc2Cl)cc1C 44858953 OZQOXGNMUQEXII-DEOSSOPVSA-N 474.992 6.064 30 40 JKEB COc1cc(C#N)ccc1Oc1ccc(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1 58182356 WCIWRVVWKGUTIU-UHFFFAOYSA-N 463.559 5.966 30 40 JKEB COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1OCc1cccc(C(=O)O)c1 59249817 ISWGJXYASSGWKG-BRJLIKDPSA-N 474.738 6.139 30 40 JKEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 59536239 PXSBCEAILCJDTB-YSURURNPSA-N 460.814 5.442 30 40 JKEB Cc1ccc(C(=O)C2=C(Nc3ccccc3)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccccc2Cl)cc1 95101374 YXMWATWPMBFKBT-MUUNZHRXSA-N 494.978 6.691 30 40 JKEB CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)C[C@@H](c2ccccc2)CC1=O 100147575 STJCDRJZTXNJHQ-RUZDIDTESA-N 492.619 6.177 30 40 JKEB O=S(=O)(OCCCCCCCCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 100430097 ZTQLSHOVVVKZIA-UHFFFAOYSA-N 490.590 5.196 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 101011261 LOMDUGFEWJLNOE-PLRJNAJWSA-N 483.699 7.403 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 102523164 QUUZZYNVJZGGNN-MOBKVPTQSA-N 486.549 5.248 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102528891 JMOZDIGFWPXCQS-LFVOPCPISA-N 466.515 5.132 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(F)c3)sc2c1 102529391 GMWDDDSIYRNFRV-QOJBNDRUSA-N 464.543 5.740 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(Cl)c(Cl)c3)sc2c1 102930358 OJJQCWPMBWSFRU-ASBZNUFUSA-N 499.375 6.439 30 40 JKEB CC1(C)N(/N=C\c2ccccc2)[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1/N=C\c1ccccc1 104231636 DZBDYRFRJAFQSJ-GDAIDZKSSA-N 458.609 6.891 30 40 JKEB CCCCCCCOC(=O)c1cc2cc([C@H](CC)[C@@H](CC)c3ccc(O)cc3)ccc2oc1=O 104274838 DGIMEBHEEHARSG-DQEYMECFSA-N 464.602 7.313 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 408593782 RGFGCBYYFXPHPN-LGJNPRDNSA-N 496.317 5.367 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)c1ccc(Br)cc1 408597433 ZLKJYLOBOKEMEQ-UHFFFAOYSA-N 494.414 5.934 30 40 JKEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 408680274 QNCIKCRLJYLPLH-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB C#CCOc1ccc2ccccc2c1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 408807409 CHMMFQKZMAJECM-WJOKGBTCSA-N 457.573 7.315 30 40 JKEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1cccc2ccccc12 408890130 OGPMDGJSOFPREH-WPWMEQJKSA-N 460.555 5.048 30 40 JKEB Clc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@@H]54)cc3)cc2)cc1 408940267 NRNUREUXEMTPBJ-VEROYXRLSA-N 491.034 8.496 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)o1 408964911 IMHSXSUCLIEKIY-VCHYOVAHSA-N 490.324 6.062 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3cccc(Br)c3)S2)cc1 409020726 SMTINAXHUOJJQV-ZHZULCJRSA-N 452.377 5.694 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 409036432 WDDNQZMLOJFCQP-JYRVWZFOSA-N 486.318 6.467 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1 409063719 BJNSASLRVWZGBJ-MSBDOUPJSA-N 489.391 5.558 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc(OC)c1O 409093460 ZNLLTRYGTUNWOZ-KRDLZBRLSA-N 492.641 6.625 30 40 JKEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3c(OCc4ccccc4F)ccc4ccccc34)n2)cc1 409183689 UECIKTALVYWCSQ-WKULSOCRSA-N 498.539 7.036 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1 409217368 PMYYHYUOEXCMIX-VULFUBBASA-N 458.783 7.139 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc2cc(Br)ccc2o1 409341061 DJJTXMSGIIFAMJ-UHFFFAOYSA-N 487.354 5.510 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(C)ccc1C 409355390 CICLYGFIENPJOU-UHFFFAOYSA-N 472.614 5.852 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)c(Cl)c1 1531278164 SFWTWTCKLHVYAR-MOSLJXCSSA-N 453.167 5.862 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](CC)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037875611 WYMHYTBMNDGETL-AMEVOLBXSA-N 493.825 6.782 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 856595 KTWFTMYZABQFJW-XDBZFTIUSA-N 486.568 5.701 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)c1ccc(Br)cc1 3112599 FVICHZMFKONAIP-LPYMAVHISA-N 495.192 5.730 30 40 JKEB N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 3262643 OQZJVRPGJFPZQW-UHFFFAOYSA-N 453.470 5.412 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2sc3c(c2c1=O)CCC3 3266181 LKPHQUMFADPAFK-UHFFFAOYSA-N 499.967 5.536 30 40 JKEB C=CCNC(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccc(C)cc1 4508749 CIBCEHFHAYROGP-QNGOZBTKSA-N 465.347 5.091 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3cccc(Cl)c3)c2C#N)cc1 6246558 JQECEIKOMXAVIG-LJQANCHMSA-N 484.024 7.368 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccccc1 8817367 CEGNZMRYZYVPJT-NFQMXDRXSA-N 453.498 5.515 30 40 JKEB CN(C)c1nc(N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc(Nc2ccc(F)cc2)n1 8872972 VEYOZFOFQHOCLG-ROTLSHHCSA-N 496.890 5.088 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 8988128 HGYOKLAVEVMACM-NRFANRHFSA-N 460.511 5.298 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc3ccccc23)cc1 9085964 FPFRYLGGRMARGV-VWLOTQADSA-N 450.494 5.022 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2)n1 9126832 BTMLGYZGIAESOL-LJQANCHMSA-N 465.003 5.926 30 40 JKEB COc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)C1CCCCC1 9264318 VSUMGPHSHSDCAS-IIMAJNMQSA-N 496.607 6.769 30 40 JKEB CC(C)(C)c1cc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc(C(C)(C)C)c1O 9358989 MAIXHOVYOCPRCF-NSKAYECMSA-N 453.801 6.660 30 40 JKEB CC[C@@H]1CN=C(Nc2ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)cc2)S1 9768071 BQYODPVXCXBYHV-MEWQITQSSA-N 484.650 6.790 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C/c2ccc(OC)c(OC)c2OC)sc2c1CC[C@H](C)C2 9907689 KLOGRBCNCQVVRH-SSVJFZKPSA-N 494.613 5.910 30 40 JKEB O=C1C2=C(Nc3ccccc3S[C@H]2c2ccc(I)cc2)c2ccccc21 10059694 YWXAKEPGQIILDC-QFIPXVFZSA-N 467.331 6.158 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 13141247 OAVPYHSXOALAQP-UHFFFAOYSA-N 469.973 5.845 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC 13568643 JJIQQWHXLJHAQO-XGCWNURASA-N 456.542 5.692 30 40 JKEB Cc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1 18246118 CCKTYTPEQBNMIC-PGWWVJEZSA-N 480.593 5.704 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20233766 LANNXCLQKGOTBC-HHHXNRCGSA-N 484.596 5.022 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1csc(Nc2ccccc2)n1 23994966 UMFPJIKSTPJJFZ-UHFFFAOYSA-N 491.686 6.967 30 40 JKEB CC(C)n1c(/C=C/C(=O)C[C@@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 26892476 IZJOKSSEMQWDSZ-JXVRESAISA-N 465.565 6.093 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1 27061683 SDXPAQIWSYTVSF-HXUWFJFHSA-N 455.919 5.202 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)c(Br)cc1OC 33348571 KWOVWSLJLXJGLK-GIJQJNRQSA-N 481.799 5.710 30 40 JKEB N#Cc1ccc(Oc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1C#N 35140488 HDNDEODKLLRXIM-MUUNZHRXSA-N 492.918 6.657 30 40 JKEB COc1ccc(C(=O)[C@H]2[C@H](c3ccc(F)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN32)cc1OC 36040301 XWIPSCAYHQBNOR-REUBFRLUSA-N 479.511 5.253 30 40 JKEB C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N1CCc2ccccc21 44085765 BCLHBECFTOTFTG-UHFFFAOYSA-N 454.393 5.180 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(Cl)cc2)cc1 44859047 IERFQRMHUZFUNE-HSZRJFAPSA-N 462.937 5.210 30 40 JKEB O=C(Oc1ccccc1/C=N/c1cccc(Br)c1)c1sc2ccccc2c1Cl 59500717 NZAWLWBXXLKTEV-DHRITJCHSA-N 470.775 7.287 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1cc(C(F)(F)F)ccc1Cl 100006170 RUEDYIQOMMHWND-OGLMXYFKSA-N 498.317 6.326 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 100025147 WXCHIPCOMDMZHR-MFKUBSTISA-N 484.419 5.238 30 40 JKEB Oc1ccc(/N=N/c2ccc(Cl)cc2)cc1/C=N\c1ccc(O)c(-c2nc3ccccc3s2)c1 100531411 FSTMOOWCIFYMBQ-DWSIBXMYSA-N 484.968 8.194 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102562694 KPWNVBQKCNZPAV-IUKMQXEJSA-N 468.509 5.551 30 40 JKEB CC[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1ccc(C)c(Cl)c1 215723422 RLOQGYDXGATNTA-RXJBCPCZSA-N 458.414 6.957 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)SC1=S 408578128 VUWMQCVPALYZOE-ODLFYWEKSA-N 458.992 5.053 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(Br)c1O 408749529 QHLWIOYVDMBEAG-OVCLIPMQSA-N 453.745 5.098 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C\c2ccc(I)o2)sc2c1CCCC2 408819579 XVTMOPRVVFAXBE-UUYOSTAYSA-N 482.387 5.638 30 40 JKEB Cc1c(Br)c(/C=N\c2ccc(C(C)(C)C)cc2)c(C)n1-c1ccc(Br)cc1 408845036 JRHRDYYXMMVHNK-WGARJPEWSA-N 488.267 7.667 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1O 408896360 KPHUYRGUVQKTQY-UHFFFAOYSA-N 477.988 6.058 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc(Cl)c1O 408907651 OKOGWTDCUPUNLY-PECCYGSPSA-N 479.001 6.810 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1OC 408912904 RVTUNCATEFKMHH-XRKSBHFOSA-N 486.637 7.239 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccccc1 408913276 SMIDXNPIXZABFQ-LETOITKOSA-N 495.560 7.220 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408931484 MFJHZXVUUDPTMJ-LQKURTRISA-N 480.948 5.213 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3sccc3C)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 408975517 LJJLSFMTDQRYRB-VUTHCHCSSA-N 497.672 6.199 30 40 JKEB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409013133 MOXTVWVWCWAJCL-XLTHYULKSA-N 471.376 5.735 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)C1=O 409074010 PIHNSNVOAANHNC-LICLKQGHSA-N 499.213 6.557 30 40 JKEB CCn1c(C)cc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CCc3c[nH]c4ccccc34)C2=O)c1C 409075804 UMBGRRASLZYZDX-RKGFUWKLSA-N 498.652 6.461 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1Cl 409077233 DGZBDDUAYVXQDT-WQRHYEAKSA-N 458.728 6.570 30 40 JKEB CCOC(=O)Cn1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c2ccccc21 409088190 FHIIKYKOQLVMOA-NUJZUDFISA-N 489.597 5.418 30 40 JKEB CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409101610 PTWVVTJPQIBGAP-QPJQQBGISA-N 467.083 5.470 30 40 JKEB N#Cc1ccccc1COc1ccc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 409149744 PEFPYDSQSGKRGI-QFIPXVFZSA-N 483.376 6.255 30 40 JKEB Cc1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccc(C)cc2C)cc1 409201069 LPBZXZALAXGTPD-LGJNPRDNSA-N 487.235 7.466 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCc1cccc2ccccc12 409202662 SMVSQFWKTWNIHD-WKULSOCRSA-N 450.365 7.793 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(C(=O)O)cc1 409202873 SVEQFPFOAZJOQQ-LGJNPRDNSA-N 468.347 6.102 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409213078 SDIYVXOFKWQEAC-AFUMVMLFSA-N 464.370 6.219 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N\c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2)c1 409213260 SDBZSJYPZGLKFN-ZDSCIVGOSA-N 485.653 6.847 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1cccc(C)c1 409213686 QHFGQFYUNZHNIL-CISRBEIWSA-N 472.654 7.417 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409215645 CUQVQUHXBIMZRO-YDZHTSKRSA-N 486.278 6.207 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)S/C1=N/c1ccc(F)cc1 409235705 PWCGTTJNIOJVCB-CSBWODFHSA-N 491.588 5.952 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(Br)s1 409281702 LMAGHAHAWFNQSV-UHFFFAOYSA-N 484.762 6.169 30 40 JKEB C=CCn1c(C)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409285514 OCOFSHZRZZVUSJ-UHFFFAOYSA-N 492.966 6.794 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)C)c2ccccc12 409307472 UZKBSPGEGGGJIY-UHFFFAOYSA-N 451.368 5.700 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cn2)c1C 409313702 CUZJEZFGLPMGLB-INIZCTEOSA-N 492.421 5.666 30 40 JKEB C#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409314991 IGAYOJVSKPNRBH-UHFFFAOYSA-N 464.363 5.101 30 40 JKEB N=C1S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[C@@H]1c1nccs1 409333815 DALGQKOVBMNGKL-KIMFWDJISA-N 471.401 5.902 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc(OCC)c1OC 409348282 ONHAMLFQUSIRBE-HYARGMPZSA-N 480.586 5.114 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1C 409362610 RVLUHFJGRZBNDW-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O 409372729 IAACNKMIKFBIIO-YSKLUFQJSA-N 465.594 5.517 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)OC)o4)c4ccccc34)S2)cc1 409392153 LNRHGARCFZBADN-OYKKKHCWSA-N 485.565 5.523 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(Cl)c1 1531326610 LXVLOLCIFHSXOQ-IVWKQIGUSA-N 476.758 5.133 30 40 JKEB COc1cc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1OC(C)=O 1080211 YTYYKLPUYFPRMV-PBBNMVCDSA-N 490.559 6.127 30 40 JKEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2Oc2ccc3ccccc3c2)cc1 1269886 FUWZPESOCYLDDT-VWLOTQADSA-N 465.534 5.922 30 40 JKEB COc1ccc(/C=N/c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)c2c(OC)cccc12 1878602 MEWMBAYHOUHNGU-BIZUNTBRSA-N 477.608 7.303 30 40 JKEB C=CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccc(OCCCC)cc1 2086007 QOJJUTQLMRMNRT-SANMLTNESA-N 471.557 5.342 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)N2CC)cc1 2166766 NCRZJNWZYOQGLB-KCBWDOQGSA-N 450.585 6.453 30 40 JKEB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc12 2265643 SPTKPSYDQWBVRR-ROZPFKJRSA-N 497.002 5.453 30 40 JKEB Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 2381328 JPRHQWHBVHPOOZ-VWLOTQADSA-N 470.491 5.024 30 40 JKEB Clc1cccc(/C=N/c2cccc3c(/N=C/c4cccc(Cl)c4Cl)cccc23)c1Cl 2842514 VRPQPVZHIOKVJS-HZUVFDMRSA-N 472.202 8.955 30 40 JKEB O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3235718 PCKPKMRIQZVYSS-UHFFFAOYSA-N 477.376 5.857 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O 3243084 XMNKAZOGDYCTEY-UHFFFAOYSA-N 493.610 5.059 30 40 JKEB COc1ccc(-c2c(C#N)c(-c3ccccc3)nc3c2c(C)nn3-c2ccc(Cl)cc2)cc1 3418764 NPFJQZWBNJGWEX-UHFFFAOYSA-N 450.929 6.597 30 40 JKEB CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)[C@@H]2c2cccc(Br)c2)S1 5822828 XMSAFJLUMOZSFM-NRFANRHFSA-N 451.389 6.087 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3cccc(Cl)c3)n2)cc1 6246228 AKAWNYDTKMKNMC-LJQANCHMSA-N 484.024 7.368 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@H](CCSC)C(=O)O 8763197 LVEZIJYFNHXBKG-IJNXWWQASA-N 491.694 5.460 30 40 JKEB biogenic Cc1ccc(Sc2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 8763271 GGCDLLHCGYZEDF-UHFFFAOYSA-N 480.942 8.419 30 40 JKEB Clc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c(Cl)c1 9034202 JOLDYBYPSUVLCU-KBKYJPHKSA-N 462.167 7.356 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9043650 QPOZOJGVLWTNFX-JOCHJYFZSA-N 472.566 6.278 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O 9234581 NOTUSIPCSHZLFJ-JVWAILMASA-N 476.557 6.527 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9273453 CUPSYBABKOQXQS-FQEVSTJZSA-N 464.474 5.210 30 40 JKEB COc1ccc(COc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 9422763 IEOKURGILLLIKD-LGJNPRDNSA-N 455.510 5.699 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OCc2ccc(F)cc2)C2=C1CC(C)(C)CC2=O 9731333 VNTCOQKLJZUUQL-UHFFFAOYSA-N 487.615 6.720 30 40 JKEB C(#Cc1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)o1)c1ccccc1 9761217 VIQHRFACJJMFNB-WJOKGBTCSA-N 453.541 7.112 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 12273709 ZWFHMIFWTRVEQY-ZEQKJWHPSA-N 457.486 5.411 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc1OCc1ccccc1 12349350 DVSFTDDDTMAWON-UUOWRZLLSA-N 499.592 5.723 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1[N+](=O)[O-] 12412252 AITPQWFCRUZPRK-XMMPIXPASA-N 454.486 5.515 30 40 JKEB N#Cc1ccc(CSc2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3o2)cc1 12623332 HTIIVALHQFHSRX-UHFFFAOYSA-N 455.948 5.446 30 40 JKEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(F)cc2)cc1 12628271 OBKIPEPIRJBBPA-PNJMJVHGSA-N 493.560 5.003 30 40 JKEB C=C(C)CSc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)s1 12867241 ZFQGIJCFEBVOJJ-UHFFFAOYSA-N 474.608 5.329 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccs3)cc2)c1 13549719 CPQTUMNZSKCJCA-SANMLTNESA-N 496.588 5.809 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1Cl 16805404 HBVCKEHAFFFULQ-UHFFFAOYSA-N 473.734 7.892 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(CC)cc1 19923279 MSQUCULJNLFULK-MHZLTWQESA-N 476.661 6.120 30 40 JKEB BrC(=C\c1ccccc1)/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 20080770 AUSBEOZKCOXIJT-QIPNQRGUSA-N 460.419 5.815 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)nnc1-c1ccoc1C 25056090 JXVOHNRABPMGLI-UHFFFAOYSA-N 487.585 5.324 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 33720595 VSSMKKOMOVQVLJ-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccccc1F 59105796 SUXSJIFYNUJZNC-LPYMAVHISA-N 452.482 5.444 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4cccc(Cl)c4Cl)NC3=O)c2C)cc1C 59566847 YKNQCJASGVSWQM-CIAFOILYSA-N 470.425 6.909 30 40 JKEB CC(C)(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N/N=C1\C(=O)Nc2ccc(Br)cc21 86069896 IUHHXVQYFVYXEL-RRAHZORUSA-N 463.379 5.710 30 40 JKEB CCCCCCCN1C(=O)[C@H](CC(=O)NCCc2ccccc2)S/C1=N\c1ccccc1 97960245 NSBWKSWUZURLPD-PQHDRGKASA-N 451.636 5.338 30 40 JKEB CCCCCCCCCCCCCCCCCCSCC/N=C\c1cc2ccccc2cc1O 100071060 KVQAPAOSQYKKRV-MXNGAVTRSA-N 483.806 9.959 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(I)cc3)c2C)cc1 100212159 DWLAOYSAKRIFLV-ZVHZXABRSA-N 472.326 5.626 30 40 JKEB FC(F)(F)c1cccc(N/N=C2\C(SCc3c(Cl)cccc3Cl)=Nc3ccccc32)c1 100408121 HXHOLQXVXFFTSC-COEJQBHMSA-N 480.342 7.805 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 102717083 NITFDUJMLRKTIE-ZHHPLPSFSA-N 470.550 5.494 30 40 JKEB CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N1C(=O)c2ccccc2C1=O 205478562 RFLMKSNVALOHCZ-UHFFFAOYSA-N 486.890 5.842 30 40 JKEB CC[C@@H](C)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)cc1 408541713 HJIRRCOXLYUIMA-ICWYPFNYSA-N 484.640 7.164 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)O)c3ccccc32)cc1 408634428 RBLPWYGXSRNXRK-CFRMEGHHSA-N 450.523 5.655 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C)c(C)c3)c2-c2ccccc2)cc1 408740312 JZFYPLHOJGTQQE-QCFMCPCVSA-N 498.626 8.355 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(C)cc1 408812992 COSQNZCQSGWCLY-UNOMPAQXSA-N 458.377 5.731 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 408877355 QWKJMKOEAZFAMX-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(CC)C2=O)c1C 408959598 BSPFDCJWTGNWOC-NWEZUEQQSA-N 478.061 7.242 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc4c(c3)OCO4)sc3c2CCCCCC3)c1 409013663 LFWAINWZGNRSHZ-RWPZCVJISA-N 460.599 6.756 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(F)cc1 409070088 XLBAHZZLHUPZET-UHFFFAOYSA-N 488.555 6.270 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(Cl)cc1 409083049 UPADFPFHKGOQFQ-DAAUYMFZSA-N 488.012 6.805 30 40 JKEB CC(C)(C)c1ccc(/N=C\c2cc(Br)cc(I)c2O)cc1 409084301 BCVYMLWHXFIAIL-JMIUGGIZSA-N 458.137 5.807 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(OCC(=O)O)cc3)c2C(=O)NCc2ccco2)C1 409092925 WXSZGPPBWKLYHD-MWPRVRPJSA-N 494.613 5.636 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1 409202865 UCCRYCHEXPISSI-STBIYBPSSA-N 490.397 7.339 30 40 JKEB CCOc1ccc(/N=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)cc1 409216464 LIPPUATWJUUHBT-OGLMXYFKSA-N 460.371 7.331 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OCC 409237692 BEXTUSWSYZABOM-PTQZRYDVSA-N 476.598 5.458 30 40 JKEB C#CCn1c(C)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409278041 CNXYMENJWDZJBZ-UHFFFAOYSA-N 490.950 6.242 30 40 JKEB CCOc1ccc(Br)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409278649 FHEUJQWDVDQKMP-UHFFFAOYSA-N 488.341 5.853 30 40 JKEB CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409282902 HUSNJTUCJMMWPM-GOSISDBHSA-N 481.508 5.022 30 40 JKEB CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409403845 JGFBGKQGIAWTNE-QGZVFWFLSA-N 472.501 5.040 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 726674 MNNSCQITPCOAHO-AREMUKBSSA-N 475.585 5.441 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 1413467 OWLVAHSWEXUQCE-RUZDIDTESA-N 486.955 5.651 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2scc(C3CC3)c2c1=O 2618386 RRWLCXQOKXUOLM-UHFFFAOYSA-N 494.667 5.684 30 40 JKEB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)c2C#N)C1 2737221 JIAUIBUNPGUBML-MRXNPFEDSA-N 472.013 7.256 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(Cl)c(Cl)c3)n2)cc1 6157045 BNEUVHKHMCTLJF-UHFFFAOYSA-N 477.416 7.895 30 40 JKEB COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2ccc(/C=N/c3ccccc3C)cc2)cc1 8399468 QQYDCIKSYWIUKL-XHELQMPHSA-N 459.593 7.418 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1ccccc1C#N 8811926 YSXKMBCWOHTGOF-CCVNUDIWSA-N 454.357 5.966 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(C(C)C)cc3)sc2NC(=O)c2ccc(F)cc2)cc1 8868416 IBYAQBDMUWHVTF-MUFRIFMGSA-N 472.589 7.079 30 40 JKEB C=CCn1c(S[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)nnc1C1CCCCC1 8943611 TUHGPZMJDSMTGV-CQSZACIVSA-N 467.620 5.923 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCc4ccccc4C3)c2C#N)cc1 12650257 UQLBJICYWRTTOB-UHFFFAOYSA-N 491.616 5.973 30 40 JKEB O=C(N/C=N\OCc1ccc(Cl)cc1Cl)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 13398893 YVDYHIFUNFAFHU-UHFFFAOYSA-N 485.154 5.749 30 40 JKEB N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 13810571 XMYRQYQPQYUKEX-VWLOTQADSA-N 475.596 5.012 30 40 JKEB COc1ccc(-c2nc(/N=C\c3ccc(OC)c(OC)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 14406269 RKRALYHKQDVSCL-YSMPRRRNSA-N 475.526 6.162 30 40 JKEB COc1ccc(/C=N/n2c(-c3cc4ccccc4o3)cs/c2=N\Cc2ccccc2)c(OC)c1 15910156 MAQFJPRNSSYMTF-FDZGDMNESA-N 469.566 5.963 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)cc1C 16805292 LOYOECATSKEADN-SANMLTNESA-N 471.553 5.489 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1ccccc1F 16946636 UPYGBTBNPWXBAV-MUUNZHRXSA-N 488.990 6.865 30 40 JKEB Cc1ccc(/N=C2C(=N\c3ccc(C)cc3)/N(c3ccc(C)cc3)C(=O)N/2c2ccc(C)cc2)cc1 17154901 ONTNHFIRGQBLJI-IUNIZMNESA-N 472.592 7.827 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 35973787 YUTOJLSLIOJTMJ-RENKFEOJSA-N 489.612 5.797 30 40 JKEB COc1ccc(-c2cc(/C(O)=N/c3ccc(N4CCN5CCC[C@@H]5C4)cc3)c3c(C)noc3n2)cc1 36613750 ZKRVJLLJHSEEJS-JOCHJYFZSA-N 483.572 5.128 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1OC 59398725 DUTUFWUTETVMFS-BOPFTXTBSA-N 479.783 5.568 30 40 JKEB CCCCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCCC 100310349 MAVCJDUAVYOJHJ-ISLYRVAYSA-N 492.873 11.658 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)sc1C 101069959 GLXONAZVUFOAPZ-GHNGSUTGSA-N 469.360 5.149 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1 102534271 MCLZWODNCRMQSS-MOBKVPTQSA-N 492.503 5.600 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@@H]3c3ccccc3)sc2c1 102705008 DGOJHERNZXYZHZ-AYWGPLOBSA-N 470.550 5.494 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102799437 NYPVCPZTSAVWRD-JBCNATCCSA-N 489.484 5.278 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 102857426 IGIHJFLUFJBIBE-JBCNATCCSA-N 494.931 5.724 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102858253 PXRRSIQTBBRUAA-NHFXJNLRSA-N 478.551 5.001 30 40 JKEB CCCCSc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1 104429124 GGAQTDOVOBYJDA-HYOGKJQXSA-N 484.669 5.826 30 40 JKEB CCCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc12 106854376 YTMFLVTYCAVDKJ-UHFFFAOYSA-N 487.574 5.758 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 109502562 JPXGDRNCPYGZDS-LSHDLFTRSA-N 454.236 5.327 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Br)c4)NC3=O)c2C)cc1 408743160 VABFWFDFMUHJGF-CIAFOILYSA-N 466.404 6.057 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCc1ccc(F)cc1 408897414 SABHIDRXDBIDKI-IWIPYMOSSA-N 478.545 5.704 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1c(C)cccc1C 408910303 JRQHDOQBGBDDLV-LOJSRYSBSA-N 471.409 7.494 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)N2CC(C)C)cc1 408913036 PFNZPNDALROVKL-FLSMQFACSA-N 495.442 7.278 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1cc(Br)c(Br)o1 408954671 ULRCMGCCOQFKAF-WDZFZDKYSA-N 462.550 5.350 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)ccc1OCC(=O)O 408979435 QOWPTBCPCLZPOB-VULFUBBASA-N 450.560 6.080 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1)c1ccc(Cl)cc1 409026578 SLEXMSKKDRNHLL-DHRITJCHSA-N 478.917 6.037 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)C1=O 409041647 KIHDRJGSNQWHHU-VULFUBBASA-N 470.638 6.231 30 40 JKEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1cccc(Br)c1 409065935 VGMKACACGUKMAH-SRZZPIQSSA-N 458.272 5.119 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Cl)ccc3OCc3ccc(F)cc3)c2C#N)C1 409084520 VLOLFCFGMGYRBH-HGNFZYRHSA-N 481.036 7.893 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2cccc(Cl)c2C)NC1=O 409093979 CCKZFHCXTWCFEQ-MTJSOVHGSA-N 457.983 5.157 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)cc(I)c1O 409097850 ORLBKQIQPOKMPS-CNHKJKLMSA-N 450.501 5.472 30 40 JKEB C=CCOc1c(I)cc(CNc2cccc(Cl)c2C)cc1OCC 409120084 XXEWBGCCRCIEEM-UHFFFAOYSA-N 457.739 5.829 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N/c1ccc(F)cc1 409248819 REOCFLCOABXYRG-IRJWPYGHSA-N 461.345 7.016 30 40 JKEB C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409283463 RJHRZXZDVBBOBE-UHFFFAOYSA-N 498.882 5.266 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC 409301680 BVFACIBPSMFSOB-UHFFFAOYSA-N 453.970 5.777 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1c(C)cc(C)cc1C 409337495 VRLCULUQBPQHME-VFTSOTEGSA-N 464.612 6.074 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409358853 HEWIKUFKKYJIQB-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB FC(F)(Br)C(F)(F)CCCOCCCC(F)(F)C(F)(F)Br 1083807927 DBPWGNRYEUCKJA-UHFFFAOYSA-N 459.997 5.809 30 40 JKEB C=C(C)CSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC 1889296372 ZPXMRDBGSFSVJZ-UHFFFAOYSA-N 481.668 5.898 30 40 JKEB COc1ccc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(C#N)cc2c1 862113 DVMJBOCKCNNTPR-UHFFFAOYSA-N 451.857 5.518 30 40 JKEB O=C1N/C(=N/c2cccc(Br)c2)S/C1=C/c1ccc(-c2ccccc2C(=O)O)o1 1005161 OTMSBYYZDVIXIM-WOJGMQOQSA-N 469.316 5.299 30 40 JKEB CCCCCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCC4 1801187 NHLJEJCXFJNWPJ-UHFFFAOYSA-N 452.649 5.955 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 2072216 UWNHXCRCZBIICW-XHCCPWGMSA-N 479.573 5.310 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C#N)C1 2082932 WKMHDJPWBULJDL-HNNXBMFYSA-N 468.022 7.030 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Br 2092485 JAYRQVZNTQFWBD-KHHYFDFNSA-N 493.426 6.883 30 40 JKEB N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)C[C@@]1(c1ccccc1)N=2 2299181 RHYSUBCKZCTIDE-XYFQYJLHSA-N 462.556 5.406 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)Nc1ccccc1 3094795 RGYFIJTUBKCDAF-BRJLIKDPSA-N 472.422 7.085 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)c1ccccc1 3411140 SHCPHUVEHYXFGH-FQEVSTJZSA-N 455.583 6.074 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(C3CCCCC3)C1=O)S2 4065423 JQOCBRLGVSQREX-SLJQUXCSSA-N 465.644 6.310 30 40 JKEB COc1ccc(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 4118246 PVRHYPCKQGJJBT-OQLLNIDSSA-N 493.397 6.871 30 40 JKEB CC1(C)CC(=O)C=C(NC[C@H]2c3ccccc3CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)C1 4391257 MKBLGROIXKQVFQ-QHCPKHFHSA-N 472.416 5.987 30 40 JKEB CSc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 4636592 XHSOXKKLXRAJSS-PIKZIKFNSA-N 498.623 6.548 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1OC 6162758 NAWKTVGTWQLSSI-UHFFFAOYSA-N 481.577 6.035 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821092 ZZFOSCYDORGBMH-VCHYOVAHSA-N 493.850 6.419 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 8973720 XABOZNCHLSWGLU-QFIPXVFZSA-N 458.514 5.835 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccccc1 9197398 SIVQVGGXRROUPU-UVHMKAGCSA-N 463.792 6.748 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OCc3ccccc3Cl)ccc21 9485007 IYEIMIUVEAFKPS-AFPJDJCSSA-N 455.293 6.055 30 40 JKEB N#CCSc1ccccc1NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12 9491509 KMUNWJRQNRBRND-UHFFFAOYSA-N 450.520 5.131 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)sc2c1CCCCC2 9980507 OWUBWNHLEYHCIB-UHFFFAOYSA-N 478.643 5.444 30 40 JKEB CCOc1ccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc1OCC 12412111 CGTLGMDFZLLWKB-BIZUNTBRSA-N 496.563 7.050 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1ccc(Cl)cc1 12803106 RGGHSGUYEUDWLV-QHCPKHFHSA-N 499.036 5.161 30 40 JKEB CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[C@@H](C(C)(C)C)CC2 12859841 RCOCZFFUZDJSKW-HNNXBMFYSA-N 456.633 5.447 30 40 JKEB Cc1cccc(C)c1/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1CCc1ccccn1 13139059 PXLJBPCMMZGZLH-KJRFQYEKSA-N 486.641 5.518 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCC3)[C@@]12C#N 13801113 JGXSHQPIXJEUSU-PZUNEJSGSA-N 479.719 5.880 30 40 JKEB Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N/O 17216775 MMLFXOGJGBIQEQ-VYRVZKCGSA-N 498.535 5.066 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(C)cc4)cn13)CCCC2 27525981 ILWODFVOJSOAOX-UHFFFAOYSA-N 460.046 6.824 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc2ccccc2c1 28615394 NPYVRQOMMDNUSN-CNPBBGJZSA-N 494.085 7.658 30 40 JKEB N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CCC(Cc2ccccc2)CC1 32594176 MAVYDXCCNIWXBD-UHFFFAOYSA-N 483.999 6.905 30 40 JKEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c2c1 44167724 FPFHEPQXJZMERA-UHFFFAOYSA-N 484.478 5.259 30 40 JKEB CCCCCCCCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 97954251 FFVWVPFRCFOZHL-UHFFFAOYSA-N 471.026 6.013 30 40 JKEB CCCCCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 98045415 MWCXDQGOTDUJMF-QYVZARNFSA-N 487.640 5.953 30 40 JKEB COc1ccccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 100290610 KCBNZSQCAKLJAE-RUMWWMSVSA-N 462.980 8.224 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102368552 XIKKWVMYCOSGGR-AYWGPLOBSA-N 497.378 5.798 30 40 JKEB CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253617112 HPWYYZWSCXJYCP-MGNIEWOISA-N 476.657 6.314 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)o1 408720865 GIBSRKDGVIVSFN-BRJLIKDPSA-N 476.286 6.066 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc5ccccc45)c3C)S2)cc1 408760046 QNRJLBDLZPJAFF-ONUIUJJFSA-N 451.595 6.701 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)S2)cc1C 408824178 PZUQHEBPNOTHRW-YUMHPJSZSA-N 499.035 7.581 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)o1 408844546 KEMCZBRFYUNFKA-MBTHVWNTSA-N 474.538 5.859 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc23)C(=O)N1CC 408855982 IGIVRLNXZMGTPE-KHHYFDFNSA-N 495.442 6.493 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)c1 408859598 VMJPMNMIMSVQGF-RHANQZHGSA-N 484.577 6.676 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OC(=O)c1ccc(C)cc1 408879307 CZPAVAWBCCHFRB-JLPGSUDCSA-N 472.566 5.813 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1 408907389 MXOFUMXYAIUQNO-YCJCGMCGSA-N 473.554 6.186 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C)cc4)N([C@@H](C)CC)C3=O)o2)cc1 408914635 VJNBCEAFXXECIJ-FNHMMTEWSA-N 488.609 6.834 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cn(CC#N)c4ccccc34)c2C(=O)NCc2ccco2)C1 409082099 LTUJPSCYICILTM-GYJUCFALSA-N 498.652 6.651 30 40 JKEB CC(C)c1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409187870 VIAUTDRDYQNWEM-VULFUBBASA-N 487.235 7.665 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OC(=O)c1ccc(F)cc1 409197210 YPTQZVGBBCEWIK-CCVNUDIWSA-N 495.963 6.667 30 40 JKEB Cc1cccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)c1C 409208845 ALXQIJNWBRHNCD-BRJLIKDPSA-N 468.789 6.782 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 409214041 XDGUHQHQIKTLLT-VULFUBBASA-N 458.783 7.003 30 40 JKEB Brc1cc(Br)c(OCc2cccc3ccccc23)c(/C=N/c2ccccc2)c1 409217139 SJEQASQBVIDNMV-JFLMPSFJSA-N 495.214 7.694 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409226388 NKVOXLCSTGWIBC-LICLKQGHSA-N 477.742 5.163 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3C)o2)S/C1=N/c1ccc(F)cc1 409234131 MCEVJUMUGBOTPI-YWIDBZNQSA-N 464.518 5.805 30 40 JKEB Cc1ccc(Cn2cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c3ccccc32)cc1 409281347 LEEFDSVKFMWOJG-UHFFFAOYSA-N 485.385 5.661 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(Cl)c1 409281819 ONGBVTKCVDPRPH-ZDUSSCGKSA-N 462.775 5.434 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)ccc1OCc1ccccc1F 409295061 NOGNXXMYSLHGJV-UHFFFAOYSA-N 489.978 6.698 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)cc1 409320908 FSVYOKIMDVITCB-MRXNPFEDSA-N 456.384 5.561 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc(OCC)c1OCC 409330732 LRHWDINODFKTSS-JCMHNJIXSA-N 453.629 6.235 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 409334010 QMPFNRXRIDRQRC-JJFYIABZSA-N 498.354 6.274 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(OCC)c1OCC 409345916 LVAPDAVWPIYCDD-NDENLUEZSA-N 494.465 6.925 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 409351637 XEUSIVBZDUTACG-UHFFFAOYSA-N 471.424 5.165 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N\c3ccc(I)cc3)c3ccccc32)o1 409390652 GJYSAMABJCZYFU-MSXFZWOLSA-N 484.293 5.424 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1cccc([N+](=O)[O-])c1 1531285258 KYQTVASGRUXDTI-MFKUBSTISA-N 494.349 5.083 30 40 JKEB CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 690624 SDTADRFGPVUFCS-FNZWTVRRSA-N 453.517 5.221 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1OC 1438602 XVAWPWPFYDYWLJ-HFJWLAOPSA-N 491.584 5.026 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2215488 TXXAJYMOLLTBAC-UHFFFAOYSA-N 483.464 7.063 30 40 JKEB N#Cc1c(NC(=O)c2cccc(Br)c2)n(CCc2ccccc2)c2nc3ccccc3nc12 2276910 MSMYLEGZROHDSQ-UHFFFAOYSA-N 496.368 5.714 30 40 JKEB COC(=O)c1c(/N=C/c2cc(I)cc(C)c2O)sc2c1CC[C@H](C)C2 2744281 KWXCAVGUOFWIRR-LUKZVCJISA-N 469.344 5.029 30 40 JKEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)Oc2cc(OCc3ccc(Br)cc3)ccc21 2887446 HVPSZZDTKLUWBJ-NHDPSOOVSA-N 452.260 5.553 30 40 JKEB CCCCCCC/N=C/c1c(C)[nH]n(-c2ccc(Br)cc2Br)c1=O 3139700 HKYJKNSSDDCLST-CIAFOILYSA-N 457.210 5.388 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O 3196303 CQYVNLSBFXZNDW-UHFFFAOYSA-N 476.400 7.092 30 40 JKEB CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1 5948565 GZSVHCCFHNUWFB-HKBQPEDESA-N 489.571 7.131 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OCC 6197161 YOZTWWZWZWAOHR-UZTOHYMASA-N 491.584 5.027 30 40 JKEB CCc1ccc(/N=C2\S/C(=C/c3ccc(OCc4c(C)cc(C)cc4C)cc3)C(=O)N2C)cc1 8452296 UOJFCLRXIXMEIB-KWUUABPOSA-N 470.638 6.987 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)S2)cc1 8780968 QOHMQANYGXUCIY-HAHDFKILSA-N 474.538 5.254 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3OC)sc2c1 8934730 IBIYGROQOGSEHE-HSZRJFAPSA-N 488.540 5.789 30 40 JKEB Cc1c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc2n1Cc1ccc(Cl)cc1 9197776 NQGQNQSBORZSON-XODNFHPESA-N 456.804 7.082 30 40 JKEB Cc1cc(C)nc(/N=C(\NCCc2c[nH]c3ccc(Cl)cc23)NC(=S)Nc2ccccc2C)n1 9290880 ZEYMNJWUPJTPIS-UHFFFAOYSA-N 492.052 5.343 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 9456577 WBNNVCURAXGSIH-HHHXNRCGSA-N 499.563 5.415 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 9846452 PVLIYCYNVASJJI-OKPNVDCHSA-N 467.953 5.640 30 40 JKEB C=CCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1ccc(Cl)cc1 10240202 AUKMOIXLBAVCDB-UHFFFAOYSA-N 469.010 5.956 30 40 JKEB CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCCCC2)cc1 10343858 LNZICPRGYZZDRN-NDEPHWFRSA-N 489.685 6.037 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccc(Br)cc1 10610409 ZYBBIRAMNIITLE-UHFFFAOYSA-N 457.397 5.187 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl 12680609 DXJYOEWNOPAIEW-UHFFFAOYSA-N 482.414 5.392 30 40 JKEB O=[N+]([O-])c1ccc(NN=C2c3ccccc3C(=Cc3ccc(Cl)cc3)c3ccccc32)c([N+](=O)[O-])c1 13617280 MNQCNOMYIPBHNC-UHFFFAOYSA-N 496.910 6.923 30 40 JKEB N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 13810572 XMYRQYQPQYUKEX-RUZDIDTESA-N 475.596 5.012 30 40 JKEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 14395469 DULAACYRHXLJOE-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB CC/C(=N\c1ccc(Br)cc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 15930732 AHDCXPLRGDBIJU-DHRITJCHSA-N 495.324 6.087 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc([N+](=O)[O-])c1O 18196111 JBTYQUINQAUSJN-HSZRJFAPSA-N 488.544 5.312 30 40 JKEB CCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18200066 RIMJXYVXUWJJSO-HOYKHHGWSA-N 467.525 5.116 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 18200390 MIRXFGRWNQFTCW-SANMLTNESA-N 483.656 7.046 30 40 JKEB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3sc(C)c(C)c3C#N)o2)cc1Cl 22562314 YFHVNVCSOCZTHZ-VQHVLOKHSA-N 455.992 5.985 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)/C=C3\N(C)c4ccccc4C3(C)C)c2)c(C)c1 32693730 NWPHCAIYFMMSDP-ONUIUJJFSA-N 460.599 5.598 30 40 JKEB O=c1oc2ccccc2cc1-c1csc(N/N=C(\c2ccccc2)c2ccc([N+](=O)[O-])cc2)n1 33958490 FRJRIVPYJWGRQY-SLEBQGDGSA-N 468.494 5.689 30 40 JKEB N#Cc1ccc(Oc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1C#N 35140491 HDNDEODKLLRXIM-NDEPHWFRSA-N 492.918 6.657 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2)cc1 36352181 NQCJAPMNXRWPCD-ZCYQVOJMSA-N 461.359 6.256 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2c(Cl)cccc2Cl)cc1C 44859333 DLRAEVLOQDXHTI-HSZRJFAPSA-N 481.383 6.081 30 40 JKEB CC1(C)CC(=O)c2c(nc(SCC(=O)c3ccc(Cl)c(Cl)c3)c(C#N)c2-c2cccnc2)C1 95947278 IHDBQARHJYWVGD-UHFFFAOYSA-N 496.419 6.452 30 40 JKEB Clc1ncc(COc2ccc3ccccc3c2/C=N\c2ccc(Br)cc2)s1 100404608 HPLTZCISPCEZGI-MSXFZWOLSA-N 457.780 7.042 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cc(C)ccc4OC)c3C)C(=O)N=C2S1 101178071 OPKRGFRDWRRVNT-UKHUTJJTSA-N 491.661 6.391 30 40 JKEB CCCCCCCCCCCCS(=O)(=O)N/N=C(/c1ccccc1Cl)N1CCOCC1 102145239 WOGJMTKQSBHVJL-BZZOAKBMSA-N 472.095 5.174 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102706155 VICHHSUICRTZMG-AYWGPLOBSA-N 488.634 6.670 30 40 JKEB C[C@H]1CCC[C@@H](N2C(=O)[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@H]1C 102757433 LLHBYJHDXPSLDI-IEKFMOERSA-N 494.529 5.167 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1 102799846 AFCIVYJHFAACDO-SELCWUDQSA-N 481.486 5.031 30 40 JKEB CCCCCCCn1c(O)c(C(=O)Nc2ccc(C)cc2Br)c(=O)c2ccccc21 102879654 DPYJRDLPHBKSOP-UHFFFAOYSA-N 471.395 6.001 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC 214583707 QFBZACRBPLHHSB-DEDYPNTBSA-N 488.403 5.958 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 408527668 CGJIINHLTRNVFP-IWIPYMOSSA-N 487.581 5.221 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(Cl)cc1 408959581 BIYGWYDINVRLDB-DMEHKQLVSA-N 450.995 5.821 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)c(Cl)c3)S2)cc1 408964966 JFLYRENUJXJBCP-OEAKJJBVSA-N 492.000 5.866 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(C)c(C)c2)c(-c2ccccc2)s1)c1ccc(Br)cc1 408978089 YAXWEHBGNRNPJU-MTDXEUNCSA-N 476.443 7.693 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(C(=O)O)c2)C2=C1CC(C)(C)CC2=O 409047624 OVTPBOFKWPORLL-UHFFFAOYSA-N 495.616 5.116 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)C1=O 409064810 FQBFQMOGJDKCHG-VXLYETTFSA-N 494.794 5.912 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(Cl)c1 409212054 PMTGGRXLIVRLRL-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409281158 LXVIHANMCMNBDS-UHFFFAOYSA-N 481.306 5.333 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)o2)cc1C(C)C 409283975 KEVYMLLBGWRPIZ-UHFFFAOYSA-N 458.562 5.435 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)o2)cc1C(C)C 409284978 VUIQNDLCZLCHJF-UHFFFAOYSA-N 470.573 5.579 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC 409303111 GDEHZSASJWKKHN-UHFFFAOYSA-N 484.468 5.007 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1ccccc1 409303281 HWROLEQGYRHMCJ-UHFFFAOYSA-N 481.596 6.304 30 40 JKEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OC(C)C 409305499 NIVWAYSZUYHNOG-UHFFFAOYSA-N 495.501 6.150 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OCC 409356198 FRFPFOUBUXIWOQ-UDWIEESQSA-N 492.380 5.876 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409364525 XSAOPSRKLICTQE-UHFFFAOYSA-N 478.618 5.921 30 40 JKEB F/C(=C/CC(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330522 SROUJNOLXZSIJT-HNQUOIGGSA-N 496.107 7.166 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2C)c1C 1531231252 AIASLMRXNBQNGG-NEZLHVBRSA-N 491.433 6.271 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)CC 1531340583 KDPQZBDEHJSQRZ-VWZDTPQMSA-N 456.384 5.732 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)cc1 2058295 PSXCIXNDEOYMKR-MPEBPOJRSA-N 459.980 5.121 30 40 JKEB CC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2202284 PWRUOSZVMFQING-OAQYLSRUSA-N 488.432 5.590 30 40 JKEB COc1ccc(/C=N/OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 2586841 HQLRJGDNZWLAJN-OKCVXOCRSA-N 475.508 5.764 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)cc1 4793456 IUFHXINPUPOGCA-NRFANRHFSA-N 492.044 6.225 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1OC 6162474 NUZNJUOUJOCUIS-SANMLTNESA-N 460.574 5.399 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(F)cc3)cc(-c3ccc(C)cc3)c2C#N)cc1 6246542 NMBVFUNBEJCDTC-FQEVSTJZSA-N 481.596 7.163 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)o2)cc1OC 6407802 GQGHJMALILZRJG-VKGTZQKMSA-N 491.584 5.453 30 40 JKEB Cc1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2C#N)c1C 6443184 ZZEZHRKPIAPDSF-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S/C(=N/c2ccccc2)N1c1ccccc1 8833803 STHQIMCZKDTVNE-NCBOYLFCSA-N 456.954 7.409 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(C)cc3)oc3ccccc23)n1 8916148 SYIOZSXFADKPIV-UHFFFAOYSA-N 463.946 5.946 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8973978 VZEIVQZJIMKBAC-HSZRJFAPSA-N 488.996 6.658 30 40 JKEB Cn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c2ccccc21 8990671 NVELIDFSVKJKKP-FSJBWODESA-N 474.310 5.776 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])s1 8994395 CUGUQJIRBYUYNX-DEOSSOPVSA-N 473.554 6.113 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc(Br)c3)ccc2O1 9331789 GLSDZWJNAITYHF-BLVKFPJESA-N 497.370 5.012 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424093 QDESVDZVXYRWMP-HHHXNRCGSA-N 499.563 5.068 30 40 JKEB COc1ccc(/C=N/Nc2ncc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 9425617 CQZIJPLXISIZPE-AUEPDCJTSA-N 456.321 5.134 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCC(C)CC1 9715189 OPTQRODZICZNIT-UHFFFAOYSA-N 462.619 5.061 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1 9928470 SCIOZQDXDZCEAV-UHFFFAOYSA-N 451.511 5.283 30 40 JKEB O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=N/N=C1\CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21 12436515 DENRNYPRFAGKPD-KKTFQPMKSA-N 456.462 5.332 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC 13551985 AHNKSIULKDVBCV-QHCPKHFHSA-N 476.529 5.081 30 40 JKEB N#C/C(=N/Nc1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13648212 HLGQBKUXSBOKSO-IWIPYMOSSA-N 452.164 6.219 30 40 JKEB COc1ccc(-c2c/c(=N\c3nc(-c4ccccc4)c(C)s3)c3cc(OCC#N)ccc3o2)cc1 13768599 ZZAJTELRYYMHRA-BGABXYSRSA-N 479.561 6.675 30 40 JKEB CN1C(=O)/C(=C2\S/C(=N\c3ccc(Br)cc3)N=C2O)c2cc(Br)ccc21 15015616 FZBRAWHNWIAZQT-PFONDFGASA-N 493.180 5.290 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)c1 16268925 OQDSKJLMTXZUCV-UCQKPKSFSA-N 459.527 5.682 30 40 JKEB COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19535951 PCYFNTSSCWGCPH-VWLOTQADSA-N 461.558 5.051 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 59106025 RKNYMCCHOMSARB-FSJBWODESA-N 496.394 7.027 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)cc1 59461274 MYVLBKZLCDVXAF-BHGWPJFGSA-N 474.394 7.554 30 40 JKEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 59478090 KWAQHRNDGOWNGW-NUMLQCRISA-N 488.672 5.045 30 40 JKEB COc1ccc([C@@H]2NC(=O)NC=C2c2oc3cc(C#N)c(C#N)cc3c2C(=O)c2ccc(C)cc2)cc1 66089473 FUXGTSVWMSODDA-SANMLTNESA-N 488.503 5.119 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(Cl)cc2)C2=C3CC(C)(C)CC2=O)cc1 72333653 FBAQTAXDLJPEDO-QHCPKHFHSA-N 460.965 5.864 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1 102496604 ZRDSIKOPQATZES-GHNGSUTGSA-N 481.486 5.031 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 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454.529 7.911 30 40 JKEB CCOc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 409020788 TYAKHUBGOZVXCV-NJZRLIGZSA-N 479.580 6.583 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)cc(Cl)c2OC)C2=C1CC(C)(C)CC2=O 409038751 AYZRSXNLQLKNEG-UHFFFAOYSA-N 476.444 6.708 30 40 JKEB CC[C@H](C)n1c(C)c(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2cccc(C)c21 409043549 MXHUIJGQSUPNSZ-BNMYFDNGSA-N 459.409 7.250 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OC)c1OCc1cccc2ccccc12 409116102 UAEZEGRMUBJRNS-UHFFFAOYSA-N 458.001 7.730 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2)c(C)c1 409256970 OMRIBEPGWHRJNC-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC 409281607 NAHJZYJWLOHMMW-UHFFFAOYSA-N 483.524 5.498 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccc(Cl)cc2)o1 409283894 RNZNJADGELRDGC-UHFFFAOYSA-N 474.767 5.747 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(Cc2ccccc2)c2ccccc12 409295301 DPLQPOXWYPEXGK-UHFFFAOYSA-N 485.385 5.661 30 40 JKEB CCCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330184 HQRQWSNSVCBXBB-SEYXRHQNSA-N 450.376 8.567 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(C2CCCCC2)c1C 1531235820 CAGDRASMARZBAX-CVKSISIWSA-N 469.427 5.917 30 40 JKEB COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531385876 ZLOCWDDVVBEXBG-DHRITJCHSA-N 468.738 5.370 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)sc2c1CCC2 890901 VELKINVPWCLVLN-UHFFFAOYSA-N 478.496 5.454 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccccc1I)Nc1ccccc1N2 1077685 OWCDHNYCVJYFPN-FATZIPQQSA-N 498.389 6.332 30 40 JKEB CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C2CC(C)(C)CC3=O)s1 1421933 PLLNJPATVFAXOZ-AWEZNQCLSA-N 496.485 6.509 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2210482 MVBGRRXDEMIKJV-IBGZPJMESA-N 450.903 5.218 30 40 JKEB Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1Cl 2232212 GZWNFTVMCAIVPI-YRUIYKTESA-N 481.980 5.948 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1 3236048 OOHUJDKFXBUSNF-UHFFFAOYSA-N 466.628 5.097 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC 4080776 HZILJFBKWHGTBS-DWXRJYCRSA-N 456.542 5.692 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cn(C(C)C)c4ccccc34)S/C2=N/c2ccccc2)cc1 4092054 OSQHUDHWKBLPAR-CCMWGVGDSA-N 481.621 7.035 30 40 JKEB COc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1C#N 6177016 MFGLZGZFFRRJIK-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)cc1 8836590 TXCOHVSLNPLFOX-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB O=S(=O)(N/N=C/c1ccc(OCc2ccccc2)c(Br)c1)c1ccc2ccccc2c1 8861132 ZBRZSLVQECYSDC-WGOQTCKBSA-N 495.398 5.494 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9065584 WVPBYRQQPIEMQT-OAQYLSRUSA-N 489.484 5.435 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9123705 FTIQCGYQNJLKLM-IBGZPJMESA-N 454.935 5.205 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 9186572 ROXOPQHOHQUYIC-SFHVURJKSA-N 482.583 5.206 30 40 JKEB COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O 9210115 DWIRCYIGVTXZIM-MTJSOVHGSA-N 451.272 5.293 30 40 JKEB Clc1ccc(Sc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 9310319 LFVUBNMVBPGSLF-YZSQISJMSA-N 480.041 5.323 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccncc3)cc2)c1 9435233 BKVQXQGUNWRLTL-QHCPKHFHSA-N 483.549 5.208 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)c1cccs1 9477080 MLYHQQSNCXDBLV-LSCVHKIXSA-N 485.311 5.213 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccc(Cl)c2)cc1 9546500 MKRFUQHDJLLBJJ-QYBDOPJKSA-N 455.945 6.114 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccccc3F)S/C2=N\c2ccccc2F)cc1 9846489 JHBCNSKJGJCIBC-DCBAJMHUSA-N 481.524 5.134 30 40 JKEB Clc1ccc(CN/N=C/c2cccc(OCc3ccc(I)cc3)c2)cc1 10119035 BMXKWFVSXTYOKD-AFUMVMLFSA-N 476.745 5.647 30 40 JKEB C=CCc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCCOc1ccc(C)cc1 12285146 KYPRKWPPGGJOPF-KOKPDDJTSA-N 489.597 5.357 30 40 JKEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/Nc3ccc([N+](=O)[O-])cc3)=C2N2CCOCC2)cc1 12580366 XCZQAUCBWYZTLZ-QCRHFXQNSA-N 475.593 5.302 30 40 JKEB COc1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2/N=C(\C)c2ccc(O)cc2)cc1 12625731 JXUHTNXZFUBXOG-HXRYGKEFSA-N 491.616 7.103 30 40 JKEB CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 13567186 ZLCITBUWGCURJY-QYBDOPJKSA-N 469.541 5.074 30 40 JKEB CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1 18197034 GLDUXCLMUPZVCG-HHHXNRCGSA-N 468.645 6.536 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1 22569389 IHCZEXVWOVVXRT-MRXNPFEDSA-N 461.612 5.450 30 40 JKEB COc1cc(/C=N\Nc2nc(-c3ccccc3)cs2)ccc1OCc1ccc(Cl)cc1Cl 31854377 WUPORFWIMRSDHU-WKIKZPBSSA-N 484.408 7.151 30 40 JKEB O=C(C1=CN(c2ccc(Oc3ccccc3)cc2)c2cc(F)ccc2S1(=O)=O)c1ccccc1 32984330 ZWJYPDRVMJOFFJ-UHFFFAOYSA-N 471.509 6.268 30 40 JKEB CN1/C(=C/C=C/C=N/c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(C)(C)c2c1ccc1ccccc21 34857842 AFDPEUCFXBZCJE-JTTRIXCPSA-N 464.697 9.005 30 40 JKEB Cc1cccc(COc2c(Cl)cc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)cc2Cl)c1 59105870 ZSGAFDQATYPALM-CIAFOILYSA-N 487.383 6.912 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 59224152 PAOIUCWPBLYXLH-ZDLGFXPLSA-N 463.773 7.107 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S/C1=N/c1ccc(C(=O)O)cc1 97406803 PIKNNURZCBAWQQ-QLIPUSLZSA-N 483.343 5.641 30 40 JKEB CCCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc12 97998498 FNBVPQCMOCNNPO-UHFFFAOYSA-N 480.996 6.335 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102881920 ZZGWXSUNZWHFTF-JBCNATCCSA-N 497.345 5.161 30 40 JKEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1cccc2ccccc12 245227054 XOEFHDXZUDPHKM-CDTWFROCSA-N 492.575 5.205 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1c(OCc2cccc(F)c2)ccc2ccccc12 408528893 FNSQPWGBPHACAP-MYYYXRDXSA-N 488.971 7.103 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4cccc(C(=O)OC)c4)c4ccccc34)S2)cc1 408542412 LLTJDWZKIXUIJY-QQXSKIMKSA-N 495.604 5.930 30 40 JKEB Clc1ccc(-c2nc(/N=C/c3ccc(Br)cc3)sc2-c2ccccc2)cc1 408722409 IHDPSPADZFYMLF-AFUMVMLFSA-N 453.792 7.644 30 40 JKEB Cc1cc(/C=N/C2=C[C@H]3C(=O)c4ccccc4C(=O)[C@H]3C=C2)c(C)n1-c1cccc([N+](=O)[O-])c1 408737459 AVPRKMYLZRDNAE-RKKAQNRPSA-N 451.482 5.187 30 40 JKEB C=CCOc1c(Cl)cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1OC 408806040 AGZLSKHOUQFMDP-NTFVMDSBSA-N 487.065 6.667 30 40 JKEB COc1cc(Cl)c(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408850947 GYNWOCLKKYGFJL-IVKUMNRESA-N 471.022 6.540 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1O[C@H](C)CC 408909582 HEAFNAMOLMAAQN-MUBJSKCLSA-N 483.306 5.221 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1 408937967 KBXSHJJQWSDEFX-BMQFKMCRSA-N 491.034 8.496 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3cccc4ccccc34)S2)cc1 408954461 TUYCNNQMXVZNGT-OVVQPSECSA-N 480.589 6.709 30 40 JKEB CCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OCC(=O)Nc1ccccc1C 409008605 YONBVWNHYPIQSS-YSMPRRRNSA-N 460.559 5.467 30 40 JKEB COCCN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccccc1 409019049 XYBCTPZOVBBIFW-QWKKMKHHSA-N 482.403 5.490 30 40 JKEB COC(=O)c1ccc(C)c(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)c1 409066922 DLRJNKYILQNFKH-KKMKTNMSSA-N 474.439 5.562 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409096099 JKTWZWVFJWOPGF-UVHMKAGCSA-N 472.423 5.386 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1cccc2ccccc12 409214647 ZBCUVGRSBBKECL-OCSSWDANSA-N 488.425 7.947 30 40 JKEB Cc1cccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c1C 409216329 HGGNKYDHLLAXTA-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409282074 NVYZXAOBWMRKRZ-UHFFFAOYSA-N 494.551 5.331 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc2ccccc2c1 409299505 QPRFNVVKQFOCHH-UHFFFAOYSA-N 471.358 5.548 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409362645 SEDINHIUWFTAAL-UHFFFAOYSA-N 473.067 5.899 30 40 JKEB Cc1ccc(COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2Cl)cc1 409401878 FNUMKWIGIZLKIP-UHFFFAOYSA-N 479.967 6.487 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(F)cc1 409408783 ZIRCPSWWQXTNJK-UHFFFAOYSA-N 494.482 5.572 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OC 1531225125 SEHVFRJVHRNJNE-LITAXMHPSA-N 493.199 5.326 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc2ccccc2c1 1531326380 HMHADTOZFPVNOO-RDRPBHBLSA-N 499.412 6.328 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037874767 BHNZFCLDJCSORK-FRLNKARYSA-N 499.091 8.050 30 40 JKEB CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c2ccccc21 2113933540 CDUNODBVILMAHB-UHFFFAOYSA-N 484.448 6.988 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Cl)c1O 720489 ZPTAUJDATJAHKY-HWRSSNJWSA-N 481.379 6.687 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 1001101 QEIOSIOLHGWUEY-QHCPKHFHSA-N 483.362 5.341 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1cc2cccc(OC)c2o1 1107611 HELOLLPUZLOFEY-UHFFFAOYSA-N 456.365 5.941 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 2073997 GRHSHDFPELOCEA-LYZGTLIUSA-N 489.612 5.717 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2151314 DVOZOLURZGCGCN-AREMUKBSSA-N 462.593 6.295 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 2618185 APJZVQKQSBYTOU-UHFFFAOYSA-N 453.571 5.282 30 40 JKEB Cc1ccc2sc(-c3ccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)cc3)nc2c1 3083297 IZYJERZXPOBSFL-JFLMPSFJSA-N 473.395 8.045 30 40 JKEB Cc1nn(-c2ccccc2)c2sc(C(=O)/N=C3/N=C4C=CC(Cl)=CN4Cc4ccccc43)cc12 3170328 VTUZWBOXGVPJLZ-RMLRFSFXSA-N 483.984 5.847 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)nnc1-c1ccncc1 3285280 SRFJSIRTEJVDMB-UHFFFAOYSA-N 495.555 5.510 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc3c(c2)OCO3)cc1 6406381 KDDIIWGMQOXPBG-QFIPXVFZSA-N 470.506 5.116 30 40 JKEB O=C(Oc1ccccc1/C=N/Nc1nc2ccccc2s1)c1cccc(Br)c1 8385615 UZLMCHFGUNMAPT-YDZHTSKRSA-N 452.333 5.724 30 40 JKEB CC(C)(C)c1ccc(-c2cc(-c3cccs3)nc(SCc3ccc(Cl)cc3)c2C#N)cc1 8964946 YDSGNTALJLVYQW-UHFFFAOYSA-N 475.082 8.592 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(Cl)cc1 9030204 DRFHWFWKDIAAKI-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9233954 ZDLXRFSJYQGYBC-FQEVSTJZSA-N 462.552 5.458 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 9462004 IDQLJLNSPWXCSU-UHFFFAOYSA-N 487.625 5.204 30 40 JKEB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726753 WJPSZBYBUQZLSC-AWEZNQCLSA-N 483.688 5.587 30 40 JKEB Clc1cc(Cl)cc(CO/N=C2\CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c1 12338419 KYUOOIXRFOHLJR-QCWLDUFUSA-N 461.392 7.708 30 40 JKEB CC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccccc1SCc1c(C)noc1C 12548978 SHCFGONCLIYYNH-DDJBQFQUSA-N 465.644 6.547 30 40 JKEB O=S(=O)(/N=C(\Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1ccc(F)cc1 12559915 PUQRRGAQTLBOHP-UHFFFAOYSA-N 456.848 5.746 30 40 JKEB Cc1ccc(-c2cc(-c3cccc4ccccc34)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)cc1 13575685 JIXWYZFAPZVKIV-UHFFFAOYSA-N 474.545 7.203 30 40 JKEB Cc1ccc(/N=N/c2ccc(O)c(/C=N/c3ccc(O)c(-c4nc5ccccc5o4)c3)c2)cc1C 16311871 FLVFFZKLYUWZFA-ALOWENIPSA-N 462.509 7.689 30 40 JKEB COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2CN(CC(C)C)CC(C)C)C1=O 20650752 IFHOMNFHBILBBE-KSEXSDGBSA-N 488.422 5.894 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 25181415 MILRREMCECTPGL-QHCPKHFHSA-N 489.081 6.272 30 40 JKEB N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccccn2)c1SC(F)F 38843996 MWMQNVGAHVXSPE-UHFFFAOYSA-N 494.276 6.391 30 40 JKEB in-vitro COc1ccc(-c2nc(/N=C/c3ccccc3[N+](=O)[O-])sc2-c2ccc([N+](=O)[O-])cc2)cc1 59463761 KRZLARYNRXUMGT-ZVHZXABRSA-N 460.471 6.053 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nc2sc3c(c2c1=O)CCC3 89913991 XPGIVVLWFACXNZ-UHFFFAOYSA-N 489.622 5.656 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(c3ccc(O)cc3)C2=O)Sc2ccc(OC)cc21 97636379 QWSDVZHTUYLZCT-SMTACHQSSA-N 493.585 6.109 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)cc3)sc2c1 102510109 AMUVNIULBROZQC-HOGKFDNTSA-N 490.968 5.893 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102704714 YQRANNYYIWRRDJ-MOBKVPTQSA-N 474.969 6.138 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 102733429 XECCXHXEANFQBK-WOOAAIBNSA-N 467.978 5.424 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 102859892 WZDAZACJFSHQKR-ZHHPLPSFSA-N 456.454 5.303 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1 102865577 RDYKTEAZSBDBNO-UUALVTFQSA-N 499.563 5.259 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1 102889694 FEGZHZRNYXXOLF-NPJIAGGLSA-N 496.588 5.965 30 40 JKEB CCCCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 408539006 DIRMMSTZGDXGCF-SPPXXEHQSA-N 484.665 8.071 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408544361 VSEDFWLCWGBROI-UXHLAJHPSA-N 477.004 6.613 30 40 JKEB C=CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1OCC 408632150 NXQXRGMNFBQZCX-NDENLUEZSA-N 487.965 5.315 30 40 JKEB N#Cc1ccc(COc2ccc(Cl)cc2/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1 408633700 LOQLIGGOQCKLRY-UUYOSTAYSA-N 461.930 5.885 30 40 JKEB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1C#N 408772116 DBHMWAXXSQSNJK-PRLWALMFSA-N 485.609 5.698 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=N\c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 408808650 JUAFCWRFFZCHCH-MZFJOGFUSA-N 497.664 6.891 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C(=O)N1CC 408929845 OVFNOAUPEDRZFC-GXBBLNCVSA-N 469.821 6.538 30 40 JKEB Cc1cccc(COc2c(Cl)cc(/C=N\Nc3ccc(C(F)(F)F)cc3)cc2Cl)c1 408935821 NYGIQALRNGLBPA-NVJOKUIPSA-N 453.291 7.346 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)cc1 408939128 IAGGAVUMFRSZRS-JFLMPSFJSA-N 452.938 6.153 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)ccc1OS(=O)(=O)c1ccccc1 408954817 NOBDNRYFEUWCKJ-CVKSISIWSA-N 497.573 5.562 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc([N+](=O)[O-])c4)c4ccccc34)S2)cc1 408967380 VIIZAZRWISQHCN-ZVHZXABRSA-N 484.537 5.498 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)cc1Cl 409013908 OKRMOMMGRCZQLK-CIYPEPIYSA-N 484.024 7.243 30 40 JKEB CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)S/C1=N\c1cccc(C(=O)O)c1 409071953 QPTRBGFYIVPFAV-MSBDOUPJSA-N 483.889 5.440 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(N4CCOCC4)o3)c2C(=O)NCc2ccco2)C1 409076329 ASJBDNZVCFGIPU-PRBMPNCTSA-N 495.645 5.602 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1Cl 409083090 KMZOSRSZFDPGQH-XJBRANNNSA-N 477.029 6.802 30 40 JKEB COc1ccc2ccc(OC)c(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(CC(C)C)C3=O)c2c1 409089317 ILQLEIMIJZFULS-OHOAJJLFSA-N 481.017 6.770 30 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COC(=O)c1ccc(Cl)c(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1 409402775 GBQPVNIKZKHBAX-UHFFFAOYSA-N 483.911 5.646 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCc2ccc(C)cc2)c1 1531332168 KDKKIWKYIGTHST-LQKURTRISA-N 490.401 5.881 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2cccc(Cl)c2)[C@H](CC)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037879028 FAKVKZORKKFVPK-ORVPSHMPSA-N 479.400 6.682 30 40 JKEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1 702955 DRWORYJWODYSPZ-QFIPXVFZSA-N 496.350 5.605 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2sc3c(c2c1=O)CCC3 939380 AGOXPRHMRXYMIN-UHFFFAOYSA-N 475.639 5.515 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)c(OC)c1 1126612 BNPLJGBQUAPUSS-KETBTUPLSA-N 498.579 5.505 30 40 JKEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1 1282854 RFEFSPZBVXRPDV-OAQYLSRUSA-N 452.967 5.254 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1O 1435134 YBBYVKILRLJPTE-BRJLIKDPSA-N 451.320 6.339 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1c1cccc(Cl)c1 2151242 KJSXYTJWWOQMOT-XMMPIXPASA-N 454.957 6.004 30 40 JKEB COC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2200726 GTHZSDXZTUDJMI-OAQYLSRUSA-N 459.980 5.065 30 40 JKEB COc1ccc(/N=C/c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)c(OC)c1 3094712 OWGIZZDTWNJYPV-YDZHTSKRSA-N 451.529 6.124 30 40 JKEB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)COc3ccc(C#N)cc3)c(CN(C)C)c12 3313126 PZTREOJYKZHONO-UHFFFAOYSA-N 498.535 5.194 30 40 JKEB CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 8783650 BAYOBGOREWWFFN-VSKRKVRLSA-N 460.375 5.466 30 40 JKEB N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 8871147 LLOOSRFEOJLBIF-VWLOTQADSA-N 476.580 5.439 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C1=O)cn2C 8991548 QPJKYUJFOHYAID-MZJWZYIUSA-N 481.548 6.320 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(C(=O)OC)cc4)c3C)C2=O)c2ccccc21 8993071 JOBCAJKCNVJEHO-CVKSISIWSA-N 467.521 5.951 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 9215746 YYYLIQYSGCRTEU-OAQYLSRUSA-N 470.504 5.107 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 9236434 PLZQRQXDLJMJRV-HXUWFJFHSA-N 452.507 5.081 30 40 JKEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1 9319901 VHMMGHRNVKYGHJ-WGOQTCKBSA-N 460.559 5.476 30 40 JKEB C=CCc1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(OC)c1 9348220 DHPUBUARVOZTHI-UHFFFAOYSA-N 490.987 5.550 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1 9374758 GODJZSOHJWVADC-LJQANCHMSA-N 466.902 5.334 30 40 JKEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2sc3ccccc3c2Cl)c1C#N 9390685 OGAXRMHGTMOCJS-UHFFFAOYSA-N 466.971 6.368 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 9424869 ZBEVMSPQBQWQEL-NRFANRHFSA-N 498.413 5.405 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccc(C)o3)sc2c1 9557334 SWIBAYPPNIVDBA-QFIPXVFZSA-N 486.505 5.735 30 40 JKEB CCN(CC)CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccccc2)cc1 12524039 BTLNGFRMBCAISD-URGPHPNLSA-N 470.573 5.184 30 40 JKEB CC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccccc1SCc1c(C)noc1C 12548976 SHCFGONCLIYYNH-ZELGORGJSA-N 465.644 6.547 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920263 HWKQYZLDQPUMCD-DEOSSOPVSA-N 477.582 5.149 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 16741793 BXVATWAQSQEYEQ-CRICUBBOSA-N 471.553 5.679 30 40 JKEB O=C1N/C(=N\N=C\c2ccccc2C(F)(F)F)S[C@H]1Cc1ccc(SC(F)F)cc1 18209113 ONGRCSTYJSDDJW-IDDUFPAYSA-N 459.465 5.184 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc2sc(C)nc2c1 30738687 QLTXTSCEXLYDFZ-NPGCFZLRSA-N 480.684 6.769 30 40 JKEB CCc1ccccc1N(C(C)=O)c1nc(CSc2nc(C)c(C(C)=O)cc2C#N)cs1 32672367 MKQZXVRAHJLDQN-UHFFFAOYSA-N 450.589 5.460 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)c3)nc2c1 38180044 IPPSUNCVDAHSEA-ZBNAGYFTSA-N 495.022 8.709 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccccc3O[C@H](C)CC)C(=O)N2c2ccc(CC)cc2)cc1 59104639 RGXXSALXJXEXBN-USFJHHDNSA-N 484.665 7.797 30 40 JKEB Fc1c(F)c(F)c(OC(F)(F)[C@@](F)(Br)C(F)(F)Br)c(F)c1F 100479801 VVJLCNGNGSDDCF-SSDOTTSWSA-N 473.886 5.402 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc2sc(C)nc2c1 100497586 GEOTWWOMSGMSSR-PNYCAONESA-N 478.668 6.545 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)cc1 101069776 SLLOSMSSMVYEGL-JBCNATCCSA-N 466.306 5.523 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C(=O)N=C2S1 101201350 NSXIKBFQMQJWRF-ITCQOWKOSA-N 475.662 6.691 30 40 JKEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 101314076 GFVPDXRRTFQCOZ-HOGKFDNTSA-N 488.590 5.857 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc(Cl)c3)sc2c1 102878883 KCWGEUAGOKPGEI-WOOAAIBNSA-N 466.902 5.178 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2F)cc1 102883307 OXUKQJNCTVOIMF-MOBKVPTQSA-N 490.512 5.079 30 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COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)S2)cc1 408887432 QNXLQJMBBBVKRQ-ODLFYWEKSA-N 455.879 5.408 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1CC 408931026 GFOPFTQANDMBOR-JUAGQRJUSA-N 490.379 5.248 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408946762 ZGBMYBCRGMEUSG-IDHNXLSESA-N 452.985 7.238 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccc(C)cc1 409068610 BEUTWUBPBPKVLV-WYMPLXKRSA-N 471.311 5.094 30 40 JKEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 409100705 WJSZWZLTNLASPJ-RWPZCVJISA-N 459.481 5.561 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)N1C(C)C 409202656 SMHSFQNUHDRZOW-FTIPTLOASA-N 479.387 5.171 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl)Nc1ccccc1 409211958 PJCCPKPOXRPQLP-RDRPBHBLSA-N 456.929 6.900 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4ccc(C)c(C)c4)NC3=O)c3ccccc32)o1 409390451 FLZHLCZHXGIVQE-CFRMEGHHSA-N 485.565 5.578 30 40 JKEB C[C@H](C#N)CSc1ccccc1NC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1 524565641 BQFLPEQHSWXQTM-LJQANCHMSA-N 455.587 5.658 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCc2ccc(F)cc2)c1 1531309873 JVYJYHQPAHEBAL-RWPZCVJISA-N 494.364 5.712 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 2037879084 QDLNGZXFAVICRY-QSVRYFJJSA-N 486.608 7.467 30 40 JKEB N#Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)sc2c1CCCCC2 845075 ZDOFQHDLYXNTEB-UHFFFAOYSA-N 481.503 5.869 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1835160 XBPQLADZRZOSQG-UHFFFAOYSA-N 499.680 6.284 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 2625532 XUDQBSIWECTGEJ-UHFFFAOYSA-N 464.334 5.077 30 40 JKEB Oc1c(I)cccc1/C=N/c1ccc2oc(-c3cccc(Cl)c3)nc2c1 3085012 KQNVAAHBKYXJQY-FOKLQQMPSA-N 474.685 6.209 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1)NC1CCCCC1 3664749 QVKAUTFPPFXPTD-ZMOGYAJESA-N 488.476 6.350 30 40 JKEB CCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4067187 KDEXRJJCCMABDU-MHZLTWQESA-N 473.613 5.865 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(C(C)C)c(OCC)cc2C)C1=O 8396231 UTJHMGCZVKZZOC-JCMHNJIXSA-N 479.598 5.379 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1Cl 8818136 ZZKLHMZVEHRKQJ-HXUWFJFHSA-N 499.748 5.289 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 8821028 QOZVNWOVCZZPRD-DEDYPNTBSA-N 469.360 5.999 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 8894270 FBELEYZOCDXYRV-HSZRJFAPSA-N 486.593 6.532 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1 9046301 PFLMVMKGNJMMGO-NRFANRHFSA-N 494.931 5.880 30 40 JKEB Brc1ccc(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)cc1 9280128 QBRLAFDOLBUOSW-AWUWXFTQSA-N 480.409 7.555 30 40 JKEB Cc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/Nc2nc3ccccc3s2)c1 9763221 AVURPZLUBBLXLB-MFKUBSTISA-N 462.531 5.725 30 40 JKEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)s1 9805141 JLJWLWMZRGTTGP-VOIUYBSRSA-N 472.006 5.261 30 40 JKEB Cc1ccccc1-n1c(N/N=C/c2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 12436880 FYBYJOSVBRBQNL-RUMWWMSVSA-N 474.608 6.412 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(Cl)cc1 14069497 PSTKEXYNIRYULB-UHFFFAOYSA-N 468.007 5.639 30 40 JKEB C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)C(=O)Nc1cccc(C#N)c1 16043962 HVOVLWNJDTYYJZ-HXUWFJFHSA-N 495.652 6.518 30 40 JKEB Clc1ccc([C@H](Nc2ccccc2)[C@H](N=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 16477246 DWXJOKZTKCSZDM-JHOUSYSJSA-N 487.046 8.772 30 40 JKEB CCOC(=O)c1c(/N=C/c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)sc2c1CCCC2 16683078 SRIFLMADXBSYJW-WKULSOCRSA-N 479.642 7.182 30 40 JKEB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 21267203 ZSVMMEJGGSUYAY-ILBGXUMGSA-N 464.565 5.383 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 35147148 MJYGZSQDFCOMDR-VWLOTQADSA-N 491.971 5.487 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)cc2Cl)cc1 59105869 RISJFRCYHJQJDC-CIAFOILYSA-N 487.383 6.912 30 40 JKEB Fc1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)c2)cc1 59418344 QFXKDCXKNPMAJN-NDZAJKAJSA-N 497.578 5.770 30 40 JKEB COc1ccc(/C=N/c2ccc3nc(SCC(=O)Nc4ccc(C(C)C)cc4)sc3c2)c(O)c1 59459185 SXJDTNQLCSQHOZ-MZJWZYIUSA-N 491.638 6.615 30 40 JKEB CCCCCCCSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)CCCC4 97953078 PRQFLUDQYSEPKI-UHFFFAOYSA-N 482.744 7.573 30 40 JKEB O=C(Nc1ccccc1F)[C@@H]1CC(=O)N(CCc2ccccc2F)/C(=N\c2ccc(F)cc2)S1 100129134 JCLXJBFAAREIGF-CVRXZBCSSA-N 483.515 5.307 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(c3cccc(C)c3)C2=O)Sc2ccc(Cl)cc21 100200063 RTOOLLFNQSCOSV-CNPBBGJZSA-N 492.069 7.526 30 40 JKEB C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 100741364 IDKGHWGKWDZODC-FOOQTJFMSA-N 451.695 8.929 30 40 JKEB biogenic COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)cc1Oc1nc(Cl)ncc1F 101107196 NZIRPDWLEXZRKJ-GRSHGNNSSA-N 484.940 5.578 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(NC(C)=O)cc1 104350086 OQOJJTGFMAUUOB-XAYXJRQQSA-N 460.732 6.924 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccco1 107747338 FFMRVHWIHXYITL-UHFFFAOYSA-N 461.385 5.341 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccnn5C(C)C)C(=O)[C@@]4(C)CC[C@@H]32)C1 118916412 GCNCNCPWKSDMMJ-PWZBGKQCSA-N 450.623 5.921 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118922810 WMRKFMWOYVBVCT-XAEVBPNJSA-N 460.746 8.991 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2C(C)=CC1(C)C 208519613 NNDGLAHJYLTHOW-FJXAFNGESA-N 493.676 7.825 30 40 JKEB O=C(O)c1ccc(Cn2cc(/C=N\c3ccccc3I)c3ccccc32)o1 408543143 PLNRYJANBFARCM-KSEXSDGBSA-N 470.266 5.336 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Br)ccc2OCc2ccccc2F)c1 408593085 OWHJLICQNLVVPF-WYMPLXKRSA-N 459.271 5.626 30 40 JKEB C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCCOC)C2=C1C(=O)CC(C)(C)C2 408897772 OEARRIPEULNHSB-UHFFFAOYSA-N 475.629 5.421 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N([C@H](C)c2ccccc2)C1=O 408906936 FEXGGDHZWUHPGM-VKQIPWNTSA-N 492.644 7.994 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408907112 MAOBYYLKCPTCSO-KBYIAWMASA-N 493.028 6.860 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc2ccccc2c1 408931621 OATJBGWHWORFER-ZCTHSVRISA-N 486.999 6.668 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc4c(c3)OCO4)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408975204 KIJPWTWLZOJTPM-LGJNPRDNSA-N 472.526 6.177 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 409046672 LFFAIPFJXYJORN-FSJBWODESA-N 490.151 6.449 30 40 JKEB Cc1ccc(COc2c(Cl)cc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2Cl)cc1 409048639 TYUFZXNWAYMSOG-UHFFFAOYSA-N 496.434 6.924 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(Cl)c1OCc1cccc(F)c1 409056152 FJNOFNDBAHIYIU-LGJNPRDNSA-N 468.941 5.496 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)S/C1=N/c1ccc(Cl)cc1 409093029 YPXHHQAXWWIRCI-ZQYDBVKLSA-N 495.019 7.318 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409097515 NZMOWGBVLXTNPK-HYARGMPZSA-N 480.383 6.404 30 40 JKEB O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)c1 409102420 STARAJNQWSHOIA-PGGKNCGUSA-N 453.760 5.671 30 40 JKEB Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O 409107450 PXWPXCNJLPHCGU-NMSBTPMHSA-N 469.610 5.636 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(Oc4ccc(OC)cc4)cc3)c2C)C1=O 409139170 AWVPDFDYNJROFX-JLPGSUDCSA-N 458.539 5.565 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc2ccccc12 409218693 XMLWRXYWABYSIV-AMVVHIIESA-N 484.861 8.272 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Br)c1O 409238773 LDTLLPIPOYFFIW-CXUHLZMHSA-N 467.772 5.407 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409279322 GSKUDUXPCHYZKD-UHFFFAOYSA-N 470.411 5.764 30 40 JKEB CCOc1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1 409293181 XECBOHKECYSOEP-UHFFFAOYSA-N 452.308 5.008 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409294566 OXRAVEHYWFMCNQ-UHFFFAOYSA-N 495.204 6.036 30 40 JKEB CCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC#N 409328823 BAVWQJGVXNXUSJ-VCHYOVAHSA-N 465.383 5.700 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4ccc(F)cc4)c(OC)c3)C2=O)s1 409334735 IGCOWDIQLSOKIB-NEORNSOTSA-N 469.563 5.245 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(OCC)cc2)C1=O 409335614 XTORIKYNPJOBPH-CPNJWEJPSA-N 476.417 5.818 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(CC)cc1 409355766 KZGSYAQCKGBIDR-UHFFFAOYSA-N 466.607 5.043 30 40 JKEB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2-c2ccccc2)c1 409356143 FOKYXAZHPDOLKT-UHFFFAOYSA-N 485.638 5.786 30 40 JKEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1 409406552 XPTDHPCFIJYITL-UHFFFAOYSA-N 493.479 5.050 30 40 JKEB Cc1ccc(N(c2ccc(C)cc2)c2ccc(N3c4ccccc4Sc4ccc(C#N)cc43)cc2)cc1 1857794330 GYHGOXFBYIRJEG-UHFFFAOYSA-N 495.651 9.579 30 40 JKEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)cc1 646961 FFDRPRRMEJZJHW-SJLPKXTDSA-N 480.277 5.974 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccn1)c1ccc(Cl)cc1 1414785 UIHIJFFJTYPQOD-QHCPKHFHSA-N 457.917 5.037 30 40 JKEB Cc1ccc(S(=O)(=O)O[C@H](c2ccc(Cl)cc2Cl)[C@H]2OC(=O)c3ccccc32)cc1 1635310 SIEHHOUPNOKFPY-LEWJYISDSA-N 463.338 5.660 30 40 JKEB Cc1cc(/C=N/N2CCN(/N=C/c3cc(C)n(-c4ccccc4)c3C)CC2)c(C)n1-c1ccccc1 1700796 IRLQEQZXMIREPE-RWRHWQIFSA-N 478.644 5.487 30 40 JKEB COc1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OCc1ccc(Cl)cc1 1771073 KRGZDSOTIUNKNZ-CRVDFBCUSA-N 493.028 6.637 30 40 JKEB C=CCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)c(C(F)(F)F)oc2c1 1916167 YDMXZOOHAJQSSO-UHFFFAOYSA-N 468.811 6.576 30 40 JKEB Cc1c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c(O)n2c(nc3ccccc32)c1C#N 1953566 UHTZZNQEZHMXHT-AMVVHIIESA-N 477.911 6.585 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1 2333479 NHURBMFRARIZNM-UHFFFAOYSA-N 453.590 6.179 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(F)cc1 2441203 WDTADXFRYOBKSN-UHFFFAOYSA-N 461.360 5.072 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)o1 2762179 HNXMTUPLJVDEIL-AFMDSPMNSA-N 481.614 5.255 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(I)cc1 3094417 ABHNCXRPRIZCNO-HXUWFJFHSA-N 493.385 5.239 30 40 JKEB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C#N 3533864 YEMAFXWOHWEQMX-OAHLLOKOSA-N 494.498 5.395 30 40 JKEB CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C(C)C 5948556 IVAAXOSLJGMVAF-LJAQVGFWSA-N 483.608 7.109 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)cc(-c3ccccc3Cl)c2C#N)cc1 6246144 BJTHGUWQJQQAKN-FQEVSTJZSA-N 498.051 7.677 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 6474334 NCMABYBJIGHCDM-UHFFFAOYSA-N 466.522 5.926 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)ccc1OC(=O)c1ccc(C)cc1 8399548 QVTWIFXIFULGHS-JLPGSUDCSA-N 488.565 5.513 30 40 JKEB COC(=O)c1c(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)sc(C)c1C 8721692 VTYQTASPNXUJHR-JOOHTTSLSA-N 493.610 5.316 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)c2C#N)C1 8901342 ZMRABPOYIHHUOA-FQEVSTJZSA-N 482.605 6.796 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O)c1ccccc1 8917771 UEBWUPUZTAEAIY-IBYCJETLSA-N 490.508 5.012 30 40 JKEB biogenic O=C1/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1/N=C/c1ccc(-c2ccc(F)cc2)o1 9109437 ZVACYVGSORSOJK-MUURULLHSA-N 492.528 6.720 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 9354420 NJWDPXGKZGGISW-BCHFMIIMSA-N 493.600 5.050 30 40 JKEB biogenic C=CCNc1nnc(SCc2csc(-c3cc(Br)ccc3OC)n2)s1 9670511 PWHISDUPVNEKTH-UHFFFAOYSA-N 455.428 5.323 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 10059045 JFQWQUSCIWWPCN-HXUWFJFHSA-N 475.445 6.190 30 40 JKEB O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccccc1 15906800 PHQJXAMDDOJUCZ-PNOGMODKSA-N 455.521 5.424 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3nc4ccc(/N=C/c5ccc([N+](=O)[O-])cc5)cc4[nH]3)cc2)cc1 16400407 DDZWTDOIQUXYOB-LPHFKDDMSA-N 490.479 6.548 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18255601 AFGLQIUEHJHDTN-LYOXXKGGSA-N 482.539 5.078 30 40 JKEB N#Cc1ccc(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1C#N 20509447 GLCWESUUGMBUNF-UHFFFAOYSA-N 462.552 7.605 30 40 JKEB CCOc1ccccc1/C=N\Nc1nnc(N/N=C/c2ccccc2OCC)c2ccccc12 31669975 DHLMCOWSYCMFJH-HJVIKEODSA-N 454.534 5.319 30 40 JKEB O=C(O)COc1c(Br)cc(/C=C\C(=O)c2ccc3ccccc3c2)cc1Br 33376725 MBAPQUAKCNYSCD-YVMONPNESA-N 490.147 5.724 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1cccc(F)c1 34794316 WPJUMLQBOHAPJC-VYYCAZPPSA-N 456.901 5.446 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 59399034 QXGYLQREIJTWDP-FSJBWODESA-N 456.842 5.190 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 102147912 NIFJFTNRFKDWTC-SMTACHQSSA-N 484.090 7.345 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(OC)cc3)sc2c1 102509712 VPVKPUJSIDCGGP-ZHHPLPSFSA-N 486.549 5.330 30 40 JKEB O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1ccc(Br)cc1 215724196 LOTDQFCRFNPDNU-WYMPLXKRSA-N 460.784 5.979 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 253501181 KONAXQKGWYDUTG-OOBVUIOSSA-N 482.749 7.776 30 40 JKEB biogenic,in-vitro Cc1ccc(/N=C2\S/C(=C\c3ccc(O)c(Br)c3)C(=O)N2c2ccc(C)cc2)cc1 408532155 NRCJOIHAQYZDSB-PZFZXBCHSA-N 479.399 6.580 30 40 JKEB CCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl 408540243 PAQKEIMLJNHHGQ-UHFFFAOYSA-N 462.417 6.654 30 40 JKEB CCOc1cc([C@H]2N=C(SC)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408731649 OJLCQMKUARLALJ-HSZRJFAPSA-N 469.563 5.141 30 40 JKEB Cc1ccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)cc2)cc1 408736894 BXNDUDTVCVDRHE-VULFUBBASA-N 492.398 6.546 30 40 JKEB COc1cc(C)c(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1C(C)C 408874558 BSKCIBLHLZCXBU-YMURDISESA-N 466.622 7.203 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408935687 INYWTQUMUNDZSW-IILQSECHSA-N 462.593 6.983 30 40 JKEB Brc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)oc1I 408952244 LSEZYROUWXAEKY-SSDVNMTOSA-N 492.110 6.811 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccccc1OCc1cccc(F)c1 408965835 MKHWRRWBMYRGPW-UDWIEESQSA-N 473.356 6.603 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)c(Cl)c3)S2)cc1 408967347 VCZSSROFDWHWMF-LPYMAVHISA-N 469.393 6.772 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 409079501 GIOQUJKHNVRSEK-HAHDFKILSA-N 474.343 7.070 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)cc1 409101539 YCFLPCCLYAVDFU-UVHMKAGCSA-N 474.439 5.644 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)c(Cl)c4)NC3=O)c2C)cc1 409190794 WHEZHKTYXAATCN-UUYOSTAYSA-N 486.424 6.691 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409199143 BPEHIHDPRQKSGH-UVHMKAGCSA-N 457.357 6.387 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409238613 KMEOPVDWMWRUMR-PCLIKHOPSA-N 468.553 5.404 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(F)cc2)c1 409279658 IDEHEXUGWYQBSX-UHFFFAOYSA-N 466.310 5.068 30 40 JKEB COc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl 409295057 CXZSQVAQPYBLPJ-UHFFFAOYSA-N 492.284 6.280 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)C 409320551 QLGQXQMGCAAXBU-CQSZACIVSA-N 476.802 5.995 30 40 JKEB C=CCN1CCN(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)c2ccc(C)cc2)CC1 585152245 FZUMOWXYDGAORD-VEWQFJOQSA-N 478.665 6.667 30 40 JKEB C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCCO2)C3=O 1082732931 FAOVMIIETAXJSV-WMPMWDHYSA-N 496.515 5.470 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(CC(C)C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037875013 IGJPCSRCHWXTPZ-OQGNEYSTSA-N 475.000 6.967 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037875232 MGCDAWDSYNIXFT-XITLKHQFSA-N 493.825 6.700 30 40 JKEB CCOc1cc(C)c(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1C(C)C 2080669 NEMBKGSOEYYUOK-SIFZUIMESA-N 460.599 6.914 30 40 JKEB CCCCNC(=O)CSc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1 2188035 IOJZNBFQNRPAJJ-BHGWPJFGSA-N 452.432 6.362 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2[nH]c3ccccc3c2c1 3019430 GQYLQQNHNRUNEK-SCMILFJUSA-N 468.607 6.481 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(-c2ccccc2)cc1 4762602 PIMMQBJFTSQWFM-IPEONRORSA-N 499.607 5.452 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccc(C)c(C)c1 8452306 JGDWNDKYLYIXQH-KIRHYLPUSA-N 471.409 7.494 30 40 JKEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)c1 9423579 BDGYDXGINZZCFK-BRJLIKDPSA-N 455.466 5.031 30 40 JKEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(OCc2ccccc2)cc1 9460762 XDJVAMMOHJCMNX-WGOQTCKBSA-N 452.543 5.085 30 40 JKEB C=CCn1cnnc1S[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 9577128 UFIFHQGTHALPIV-QGZVFWFLSA-N 452.889 5.608 30 40 JKEB C=CCNc1nc(C(=O)OCc2csc(N(C(C)=O)c3c(C)cc(C)cc3C)n2)cs1 10132716 KIXKZWVCJKBSRE-UHFFFAOYSA-N 456.593 5.164 30 40 JKEB O[C@@]1(c2ccccc2)C/C(=N\Nc2ncnc3sc4c(c23)CCCC4)C=C1c1ccccc1 13304898 PSQQKQWXOINRRV-JTGJPWFNSA-N 452.583 5.713 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)S/C(=C\c2c[nH]c3ccccc23)C1=O 14008897 KBQPYINCQOZLAG-NVMNQCDNSA-N 459.354 6.018 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1 14276439 ASPLLWNMXHBBFT-SECBINFHSA-N 480.467 6.393 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1O 16431009 XQKYZPZYORPWMM-ASFRMHBNSA-N 483.736 6.208 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(CC)cc2)cc1Cl 16733414 SSXMLGOWFQWQOC-XMMPIXPASA-N 493.991 5.166 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 19904440 CTBCVCBQDBCCCY-HWIKTNENSA-N 481.614 5.469 30 40 JKEB N#Cc1ccccc1COc1ccc([C@H]2NN=C(c3ccccc3)S2)cc1Br 20509880 ADVYNHCHLKBARK-QFIPXVFZSA-N 450.361 5.597 30 40 JKEB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccccc1 24754785 SAOXNIHGPWXBBQ-DEOSSOPVSA-N 482.565 5.098 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C(\O)OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 35585780 HACTXXZPUOQWQU-UHFFFAOYSA-N 450.343 5.711 30 40 JKEB Oc1ccc(Cc2ccccc2)cc1/C=N/c1cc(Br)c(O)c(Br)c1 38182153 QWIJFJXVIFIYON-FSJBWODESA-N 461.153 5.964 30 40 JKEB C[C@H](Oc1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1)C(=O)O 59248853 YKHVWPWIEQTGEJ-CJYHTDBRSA-N 456.608 5.476 30 40 JKEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Nc1ccc(C(F)(F)F)cc1 84572861 NIECAPRNZXNNCI-FJEPWZHXSA-N 474.442 6.111 30 40 JKEB O=C(/C=C/Nc1ccc(Cl)c(Cl)c1)c1cccc(OCc2c(F)cccc2Cl)c1 100418376 ZURNCIDQBGJYTR-MDZDMXLPSA-N 450.724 7.173 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 102075416 FYBWGBSSUACVGO-FEMBETFYSA-N 464.352 5.137 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102876540 IHWXZXLNASJYMP-HFEWCJDKSA-N 474.538 5.449 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1O 109502984 ODSSZFGJKGVZNV-BHGWPJFGSA-N 498.289 5.726 30 40 JKEB Cc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c(C)n1-c1sc2c(c1C#N)CCCC2 408634122 PIXQWISGOVBHFJ-UUYOSTAYSA-N 474.611 6.000 30 40 JKEB COc1ccc2[nH]c(-c3ccccc3)c(/C=N/c3ccc(I)cc3)c2c1 408767880 ADSYVTCWGYCQFP-ZVHZXABRSA-N 452.295 6.199 30 40 JKEB COc1ccccc1/N=C/c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)o1 408829404 FWMVQJREIGUWKC-RDRPBHBLSA-N 488.609 6.047 30 40 JKEB Cc1cc(/C=N/N(c2ccccc2)c2ccccc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408846400 KFMDZTYNFGZOFG-OGLMXYFKSA-N 453.498 5.663 30 40 JKEB O=[N+]([O-])c1cc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)ccc1Cl 408852523 GZNULSUFYACQGK-ZVBGSRNCSA-N 472.147 7.159 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(OCC)c1O 408873811 XDTDJZOBTBLUOM-NZMSOCSWSA-N 476.642 6.702 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 408890917 IJOHJOYHQAASLG-VULFUBBASA-N 493.412 5.592 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408935543 HSVJRRHXPBFDIK-IILQSECHSA-N 464.609 7.536 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(Cl)c1OC 408941241 OZSGJENFUYXSDO-VZWHRFCTSA-N 473.016 7.633 30 40 JKEB N#Cc1c(N)nc2c(c1-c1ccc(OCc3cccc4ccccc34)c(Br)c1)CCCC2 408978829 KNWZARJPRIRVRR-UHFFFAOYSA-N 484.397 6.576 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C1=O 409052288 REQZFPLBZYUMTO-ULJHMMPZSA-N 499.588 5.436 30 40 JKEB Cc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1cccc(Br)c1 409074695 WWNORLYRUNCVLJ-ZRGSRPPYSA-N 481.419 5.389 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C#N)C1 409084910 NITUGSKLVWPPHC-CSBVJMGMSA-N 457.426 8.088 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 409092243 UKTRQAAIOLVTKS-BOPFTXTBSA-N 480.369 5.601 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1 409136234 XXFAWZUOGCMMDC-YVLHZVERSA-N 477.756 6.307 30 40 JKEB C=CCOc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OCC)cc2C)nc2ccccc2c1=O 409291146 WNVCNERCZBDCFO-UHFFFAOYSA-N 481.596 6.341 30 40 JKEB C=CCn1c(C)c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409309302 FHGRKBLABBHRDK-MRXNPFEDSA-N 477.406 6.004 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2F)c1C 409324107 SFURKVHYQPZLFB-UHFFFAOYSA-N 495.396 5.930 30 40 JKEB C=CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(C)cc1 409335124 XPSPESSAYOYZQP-UHFFFAOYSA-N 452.668 6.026 30 40 JKEB O=C(COc1ccc(/C=N\c2cccc(Cl)c2Cl)cc1Cl)Nc1ccccc1F 409384750 FTSYRFXTRGOZPK-RAWMCFOBSA-N 451.712 6.554 30 40 JKEB Cc1n(-c2ccccc2)c2ccccc2[n+]1CC(=O)C[n+]1c(C)n(-c2ccccc2)c2ccccc21 1877949 SXARBWCXUQTJBI-UHFFFAOYSA-N 472.592 5.036 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 2273158 WTZUQIVLMDTIDY-GOSISDBHSA-N 466.672 6.160 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(C(F)(F)F)c1 2408922 RXUCKZLOWBKVJV-UHFFFAOYSA-N 479.506 6.273 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)cc1C 2742034 UWNAWIFMKRXSFU-UHFFFAOYSA-N 451.595 6.973 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)ccc1OC 2745510 KKPTUFAPDWXPJD-ZPBMXBNWSA-N 486.637 7.136 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S 2852061 KVOHKJMEZIBTCK-WQRHYEAKSA-N 480.836 6.069 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1O 3115348 PNILQGMUOHLCOU-PGGKNCGUSA-N 462.676 6.819 30 40 JKEB COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)C3=C2c2ccccc2C3=O)cc1 6077167 RWCYQWCSTNVWQC-AREMUKBSSA-N 461.561 6.550 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)C1=O 8438436 PWHNIOPRBVVLGO-XYGWBWBKSA-N 486.637 6.563 30 40 JKEB CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)s1 8448579 ISSKARAJOGELDY-UHFFFAOYSA-N 475.574 5.571 30 40 JKEB CCc1nnc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)s1 8448587 LGBTZTVEMHLZST-UHFFFAOYSA-N 475.574 5.571 30 40 JKEB N#Cc1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc2c(c1-c1ccc(Cl)cc1)CCCC2 8450994 BHMGNRDOFJWZJK-UHFFFAOYSA-N 477.073 7.030 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccccc1OC 9053636 YVICMIILCWNQGW-AWEZNQCLSA-N 458.381 5.266 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1 9271281 PWECNBJSGDCLFH-UUALVTFQSA-N 492.660 5.356 30 40 JKEB O=C(COc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)OCc1ccccc1 9485751 XMMYMKRDWXNKAU-YVNNLAQVSA-N 455.293 5.732 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nc2scc(-c3cccs3)c2c1=O 9964566 SIGNCHCSJUMMNO-UHFFFAOYSA-N 499.042 6.368 30 40 JKEB N#Cc1ccccc1CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 12136726 IBRPVKGFAGPKOQ-UHFFFAOYSA-N 457.525 5.436 30 40 JKEB Cc1ccc(-c2nnc(N/N=C/c3c(-c4ccccc4)nc4sccn34)c3ccccc23)cc1C 12523746 NLHKTPZQKNBFKE-STBIYBPSSA-N 474.593 6.736 30 40 JKEB Cc1ccc(C)c(/N=C2\SCC(C)(C)N2C(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1 12550806 YWFZBPWRRQVBNX-MOHJPFBDSA-N 477.244 6.967 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc2nc(C)sc2c1 13286004 FUQRUFXBHSNXFY-NPGCFZLRSA-N 480.684 6.769 30 40 JKEB COc1cc(/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC 13536294 VINDPRBIBGPYLW-USPLRNBBSA-N 474.582 5.385 30 40 JKEB C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccccc34)c(C)c2cc1Cl 13609818 CHZMBLLHNWMTRE-UHFFFAOYSA-N 464.949 5.092 30 40 JKEB COc1ccc(-c2cs/c(=N\c3ccccc3C(F)(F)F)n2/N=C/c2ccc(O)c(O)c2)cc1 15980729 OEPFBEATSJEEGE-QDDJODNZSA-N 485.487 5.770 30 40 JKEB Cc1ccccc1NC(=O)/C=N/OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 16044534 WSTUTYQDSWGHFJ-NGUGDGFLSA-N 490.563 5.467 30 40 JKEB O=[N+]([O-])c1c(/C=N/Nc2ccccc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 16958080 KGUAPQNIHXQLAW-RPPGKUMJSA-N 471.425 5.425 30 40 JKEB COc1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c([N+](=O)[O-])c1 33622396 JECVFABAFOSNKO-STBIYBPSSA-N 493.523 5.270 30 40 JKEB CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OC 33659354 TYWBRALSLZRBJX-UHFFFAOYSA-N 479.661 6.580 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1OC 35386834 XZKDDRUOWUKUKV-PUROBGENSA-N 499.419 7.209 30 40 JKEB C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1 40556505 DOBOABSTWGHPSS-UHFFFAOYSA-N 484.987 6.838 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(F)c(F)c2)cc1C 44858967 IYIKRJXAOPYVKK-XMMPIXPASA-N 476.527 5.689 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C(=O)N1CC 59104941 OKBBBINKACNYOC-TVNBHEQGSA-N 493.398 5.488 30 40 JKEB CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)OCC 95660886 YFWFKDIMHMXJBY-UHFFFAOYSA-N 460.699 8.463 30 40 JKEB CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CCCC1=O 100139555 QGTJBWUUOUUFIR-UHFFFAOYSA-N 458.602 5.954 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)cc1C 102733348 UNWBDBVTULTHIQ-MRJHHRETSA-N 460.511 5.141 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 102771432 YTJUUZARZNWQBU-IRQCSYPQSA-N 496.588 5.863 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 106704250 KSBSMAVARRCPCJ-UNOMPAQXSA-N 472.360 5.015 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(O)cc2)C1=O 108327997 WZBBFJHHYNIESQ-PGMHBOJBSA-N 470.953 5.451 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408575896 OIFXAAPQPKCOSI-UHFFFAOYSA-N 482.319 5.482 30 40 JKEB COc1ccc(-n2c(C)cc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)c2C)cc1 408586013 AJDSWADTELZBOO-FMFFXOCNSA-N 471.560 7.652 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4Cl)c3C)S2)cc1 408766122 ZQCJSQQXNWWXFC-UUYOSTAYSA-N 470.425 6.855 30 40 JKEB COc1cc(/C=N\c2ccccc2I)ccc1OCc1cccc(C(=O)O)c1 408852528 HBMVJESTAOBDIY-CFRMEGHHSA-N 487.293 5.328 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4cccc5ccccc45)cc3)S2)cc1 408897815 ZRMKPSASYQPIAZ-UQQQWYQISA-N 480.545 5.959 30 40 JKEB CC(C)N1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)S/C1=N\c1ccccc1 408906756 DNQLLZULUOAFBJ-HQAJQCFLSA-N 478.617 7.431 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)N1CC 408915736 ZSGNHFDUTPEXJZ-BVGVAWRYSA-N 460.555 5.920 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C1=N/c1ccc(N2CCCCC2)cc1 408930094 RYWQKDUQXZDAFR-KTZYNWJXSA-N 475.589 6.700 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(F)cc3)N(CC)C2=O)c1C 408960547 MRAIGWAWFAEADJ-NWEZUEQQSA-N 461.606 6.728 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)c2ccccc12 409009577 GIEOINIKXLSYHQ-KXKATKOTSA-N 487.806 6.498 30 40 JKEB COc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Cl 409039236 CALWWYYKTSYXPD-UHFFFAOYSA-N 462.417 6.317 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(C(=O)O)cc1 409209185 GREJWBNIVAHTMO-NDZAJKAJSA-N 467.521 6.905 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c(Br)cc1O 409230785 GNMKMBOVXHUTPC-DZHGSHHNSA-N 465.344 5.316 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N/c1ccc(OC)cc1 409231790 KRLWCUIBZQISDG-JBKGZACMSA-N 473.381 6.886 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N/c1ccc(OC)cc1 409239426 MRXAPEICYDSMTR-JMCHZZBBSA-N 458.583 6.207 30 40 JKEB C#CCOc1ccc2ccccc2c1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409279010 GDJCZOFEDBLEIM-UHFFFAOYSA-N 499.526 5.866 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OCC 409294800 MVQUWSRKJKHDEH-UHFFFAOYSA-N 499.611 6.184 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1 409296767 IZXPSXNHXNPQDG-UHFFFAOYSA-N 453.384 5.155 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c(Cl)c1 409319814 MFVPBZLNGABLIU-UHFFFAOYSA-N 453.167 5.691 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)N(c2ccccc2)C1=S 409335167 NYYKUMXUELLGDP-XMHGGMMESA-N 492.940 5.028 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 409404182 OLMXYPLAOMCKPT-UHFFFAOYSA-N 463.453 5.041 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(SCC(=O)NCCc4ccccc4)sc3c2)c1O 713843 OQSPRKPWBVGCAX-JFLMPSFJSA-N 477.611 5.212 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 781292 PGLJDOIQSCETFN-BXKMTCNYSA-N 451.563 5.735 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 832788 ZMAPANFAVVETDF-UHFFFAOYSA-N 451.551 6.027 30 40 JKEB CC1=C(C(F)(F)F)/C(=N/Nc2ccc(Br)cc2)C(=O)N1c1nc2ccccc2s1 2082664 DABMIQWVVYFZEU-QQXSKIMKSA-N 481.297 5.710 30 40 JKEB Cc1cc(C)cc(/N=C2\S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2cc(C)cc(C)c2)c1 2087075 BAQQFHAWTUHOGS-BKJYUTSDSA-N 496.607 8.128 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCC3)=NC2=O)cc1C 2355726 QRUHZYLYHUZOMD-XIEYBQDHSA-N 484.625 5.869 30 40 JKEB CCN(CC)c1ccc(/C=N/n2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 3131509 UYUSDYSSZAWZPH-WPWMEQJKSA-N 475.390 5.554 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc(OC)c1OC 4211014 WKPIJHNOWAJDJJ-XGCWNURASA-N 474.532 5.831 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)ccc1OCc1ccc(Cl)c(Cl)c1 8811905 WHKLCOCBTYCWSQ-UVHMKAGCSA-N 463.792 6.748 30 40 JKEB COc1cc(/C=C(\C(=O)c2ccc(OC(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC 8915587 NVPSBLXTKWAVBZ-KGENOOAVSA-N 473.525 6.064 30 40 JKEB biogenic COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)c(OC)c1 8916634 BNPLJGBQUAPUSS-AEZIPXSOSA-N 498.579 5.505 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1cccc(Cl)c1 9007955 IHGFHCCPADIANW-HOGKFDNTSA-N 491.415 5.156 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)c1ccco1)c1ccccc1N2 9264273 VGDZHSSBMFPEHJ-PPHZAIPVSA-N 450.494 6.087 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1 9281325 DSNXBFFWWZYSJQ-DFXYEROKSA-N 498.579 5.633 30 40 JKEB Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 12253475 XKEQZEVCPRZIFB-UHFFFAOYSA-N 490.560 5.071 30 40 JKEB Cc1ccc(Cl)cc1N/N=C1/C(=O)N(c2nc(C(C)(C)C)cs2)N=C1c1ccc([N+](=O)[O-])cc1 12462348 DCLGYAJPLUKSNH-NHFJDJAPSA-N 496.980 5.530 30 40 JKEB Cc1nn(-c2nc3ccccc3s2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 12563094 GNODIPDGVTVJOX-QFIPXVFZSA-N 475.017 6.644 30 40 JKEB C[C@@H]1CCCC[C@@H]1NC(=O)CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12619511 XTFJRMNABBQOSG-QXXLNJQISA-N 486.612 5.890 30 40 JKEB O=c1c2c(-c3ccccc3)csc2ncn1/N=C1/C=C(c2ccccc2)[C@](O)(c2ccccc2)C1 13304792 IEHKVIYZHAEQOJ-XWHMGHDGSA-N 475.573 5.704 30 40 JKEB Cc1ccnc(-n2c(C)cc(/C=C3\S/C(=N/c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1 13939750 CKMRVKNPWCFQLU-OLCXPRTASA-N 468.582 6.195 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 18197864 XQRGUUKOFYOESB-AOMKIAJQSA-N 457.917 5.370 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCC(Cc2ccccc2)CC1 20891031 KIKDQZJAZOCHBM-UHFFFAOYSA-N 473.960 6.498 30 40 JKEB O=C(C[n+]1nc(CNc2ccc(Cl)c(Cl)c2)n2c1CCCCC2)c1ccc(Cl)cc1 26442166 SWHYVOOWMQQISW-UHFFFAOYSA-N 464.804 5.352 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccccc4F)c3C)C2=O)c2cc(OC)ccc21 28182579 MWTVOOKWLIPDCC-ZMFRSBBQSA-N 457.501 6.313 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(C(C)=O)cc1 28615384 FAEFDXFEEVDYRN-QDJRPKQISA-N 451.617 6.054 30 40 JKEB C=CCc1ccc(OCCn2cc(/C=C3\SC(=S)N(C)C3=O)c3ccccc32)c(OC)c1 41077645 XAYFDKAYPVXLHZ-HAHDFKILSA-N 464.612 5.288 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(CC)cc2)cc1 44859131 MJXAKGZNTBWOKG-AREMUKBSSA-N 484.600 5.755 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)N1CC 59104423 UDJHHWFZBQKAKF-TVNBHEQGSA-N 465.402 5.893 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1 59475474 IZOSZCCTIPXKHH-IOXBOXJCSA-N 474.170 6.203 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc([N+](=O)[O-])c3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720528 DVJFEQNGNHQFAN-HVAQTUQNSA-N 496.032 7.464 30 40 JKEB CCCCCCCCCCCCn1c(SCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C 96019676 RGHUAIWQFVCDDR-UHFFFAOYSA-N 478.747 6.797 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(O)c3)N(C3CCCCC3)C1=O)S2 100367576 NFOVGACMIUBESY-QDJRPKQISA-N 467.616 5.708 30 40 JKEB CC(=O)Nc1ccc(/N=c2\c(Cc3ccccc3Cl)c(C)c(C#N)c3[nH]c4ccccc4n23)cc1 102552403 ZBUCUHDFPWUWID-QVAGMWBUSA-N 479.971 6.036 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(OCC#N)c(Br)c2)S/C1=N/c1ccccc1 103686112 DTXBSFBNSNDYFW-SIEMAEAWSA-N 456.365 5.364 30 40 JKEB CN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N/c1ccc(Br)cc1 103691002 IUBGAYCMJOKRSU-ZLNYZARCSA-N 486.313 5.058 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 118930155 XNZIMRUZBOZIBC-PBRLISTMSA-N 470.738 7.178 30 40 JKEB CC(=O)O/C(=C1\C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]12)C(F)(F)F 118932988 WRDQUHFWTDMKQB-YLZRXMAQSA-N 468.512 5.439 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226334118 QOUJTGOTFGXSJB-VMPITWQZSA-N 489.136 5.919 30 40 JKEB COc1cc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 253497876 XZKODYJGBRLCAU-WTNAUNFBSA-N 472.572 6.183 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2cccc3ccccc23)cc1 408531811 RLUXUQBLQPLBQB-XYGWBWBKSA-N 470.981 6.964 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)O 408630675 AADXYMRBWYFBJT-HAHDFKILSA-N 488.521 5.137 30 40 JKEB Clc1ccc(-c2nc(/N=C/c3cccc(Br)c3)sc2-c2ccccc2)cc1 408722389 IBXSQWHDCLYPCY-AFUMVMLFSA-N 453.792 7.644 30 40 JKEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408736946 KBWULMZQBUNLGU-VEDIRDOVSA-N 451.866 5.193 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C)cc4)c4ccccc34)S2)cc1 408765696 NHLJYUBRIZMXQQ-QQXSKIMKSA-N 451.595 6.452 30 40 JKEB Cc1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1Cl 408768661 ZVKIFBOXEADUNH-WYMPLXKRSA-N 462.762 6.720 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccccc2Cl)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408776172 MXBBQTQTMGBSLG-YSURURNPSA-N 450.709 5.245 30 40 JKEB C[C@@H](NC(=O)COc1ccc(/C=N\c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1 408818304 XKUABGGKZNQYBH-FFCNRAIOSA-N 460.883 6.366 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cc(C)n(-c2ccc(C(=O)O)c(Cl)c2)c1C 408858624 QYQPLEJCKCROCA-MYKKPKGFSA-N 492.744 6.109 30 40 JKEB CC(C)N1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1ccccc1 408908779 RVSCVHWKBXTMBQ-JCYYTGCGSA-N 450.648 7.000 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccccc3C#N)S2)cc1 408953095 OJJKSRCIRXXJBJ-BUVRLJJBSA-N 455.539 5.428 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(C#N)cc1 408960600 HDEXMSFBVZBIPN-RGVLZGJSSA-N 467.381 6.164 30 40 JKEB C=CCc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(OCC)c1OCC 408966510 OWUJNJGGROMPMM-CPNJWEJPSA-N 477.413 6.411 30 40 JKEB C(=N/c1nc(-c2ccc(C3CCCCC3)cc2)cs1)\c1ccc(OCc2ccccc2)cc1 408978094 KOVGYAAVOIFKPJ-NDZAJKAJSA-N 452.623 8.187 30 40 JKEB Cc1cccc2c(/C=N/CCNc3cccc4ccccc34)c(C)n(Cc3ccc(Cl)cc3)c12 409038250 OWNYAPZQSVLRBR-BIZUNTBRSA-N 466.028 7.644 30 40 JKEB Cc1ccc2c(c1)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n2Cc1ccccc1Cl 409044696 OUPDFANBEXTGFV-TWUOJQIPSA-N 479.827 6.674 30 40 JKEB O=C(O)c1ccc(COc2ccc(/C=N/c3ccc([N+](=O)[O-])cc3)cc2Br)cc1 409070949 MLPZMTXVSPIWTO-FSJBWODESA-N 455.264 5.385 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)sc2c1CCCC2 409079399 JRNCISGZPLNWAB-JFLMPSFJSA-N 478.574 5.409 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc(Cl)c1O 409085931 PDSMPBCHACJVCZ-MDUOJIKQSA-N 465.402 6.358 30 40 JKEB CCOc1ccc(/N=C2/S[C@@H](Cc3ccccc3OCc3ccccc3C#N)C(=O)N2CC)cc1 409149528 JCKMQOXLSMEVKL-YUUFGFBKSA-N 485.609 5.730 30 40 JKEB N#Cc1ccccc1COc1ccc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 409160364 HDTRDPCSHCSDJS-QFIPXVFZSA-N 483.376 6.255 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccc(C)cc1 409214190 WTLZARTUKASOBO-JFLMPSFJSA-N 452.392 7.103 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409217607 QQXYCQDEIIHGPP-JFLMPSFJSA-N 481.390 6.233 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1OCc1ccc(Br)cc1 409219690 TXNGLMKOEBVOJV-JFLMPSFJSA-N 472.810 7.393 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 409278908 GGSLJAVDPZOPLH-UHFFFAOYSA-N 494.349 5.038 30 40 JKEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(C)(C)C 409292276 DGVCLUMNBLBEGU-UHFFFAOYSA-N 498.421 5.512 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1F 409303667 IXPCZUIRBWNJNX-UHFFFAOYSA-N 480.337 5.322 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc3ccccc23)C1=O 409345763 JRFSZVWLJONZDA-STZFKDTASA-N 482.424 6.573 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1cccc(F)c1 409376528 YVIPGYNNIWMXHP-MUXKCCDJSA-N 470.928 5.754 30 40 JKEB CC(=O)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409406266 WYQWNFXDHJUTNH-UHFFFAOYSA-N 496.748 5.287 30 40 JKEB C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)OCCCO4)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524729774 JAGOZOHOYMUONR-SIYGTZFYSA-O 483.588 5.066 30 40 JKEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)cc1Cl 1531325486 REFNSZQXRSGUHZ-MOSLJXCSSA-N 453.167 5.862 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1ccccc1OCC(=O)O 2037879274 KCZSTUSNUNSRIR-KSZYUSJVSA-N 497.418 7.636 30 40 JKEB Cc1cccc(F)c1C(=O)C=C(O[C@@]1(C#Cc2ccccc2)Cc2ccccc21)c1ccccc1 2049246204 SRNWPJYJJSSVAL-YTTGMZPUSA-N 458.532 6.878 30 40 JKEB N#Cc1c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)sc(=S)c2c1CCCC2 1573826 NSIFUMUIVNVKMZ-UHFFFAOYSA-N 454.429 5.662 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(CCOC)C3=O)o2)cc1 2141934 WACVNANQQMROHZ-LQLRGMOSSA-N 476.554 5.374 30 40 JKEB COc1cc(/C=N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1 2170428 NIXVYGKEZUHDCD-GKTLAHRSSA-N 480.564 6.315 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/NC(N)=S)c2-c2ccccc2)cc1 2305363 NIHAIDVYXYRWBV-RDRPBHBLSA-N 468.582 5.155 30 40 JKEB CCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)cc1 2753638 RUACQDZKRYKXOK-UHFFFAOYSA-N 495.648 7.535 30 40 JKEB CCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 8397301 RJRXSXFOLLBIFZ-ZQHSETAFSA-N 478.658 6.465 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)c2cccc3ccccc23)NCCc2c[nH]c3ccc(Cl)cc23)n1 8758687 OUOCNNFZPYWAGN-UHFFFAOYSA-N 497.002 5.822 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 8818229 VJVNBNUEUAODNV-MUUNZHRXSA-N 454.570 6.496 30 40 JKEB O=C(Nc1nc2ccccc2s1)NC(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 8994982 MIQJMCKHQIUNIL-UHFFFAOYSA-N 453.339 5.457 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 9234319 ZQLDRCPZAKGKNQ-FYJGNVAPSA-N 499.817 6.573 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cc2c(cc1Br)OCO2 9261372 YBWKYHIVVZSFOM-LHHJGKSTSA-N 472.147 5.376 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2)o1 9482368 LFLAOLCGXZALPN-MHZLTWQESA-N 455.558 5.843 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4c(C)cccc4C)N(CC)C3=O)o2)cc1 9553499 TYZGKYGHFXOWKG-URGXXBAYSA-N 474.582 6.364 30 40 JKEB C=CCn1c(SCC(=O)c2cc3cc(Cl)ccc3o2)nnc1[C@@H]1COc2ccccc2O1 9578577 VQIBGGQDIOERLG-NRFANRHFSA-N 467.934 5.351 30 40 JKEB COc1ccc([C@@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 9600972 CSVPCYJRCVRJMK-QUGAMOGWSA-N 465.380 6.982 30 40 JKEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)O1 16429628 QCOVTUSZVCWAGF-HXUWFJFHSA-N 479.945 5.820 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc1 17041222 WPPMFLDMCOCNRM-NRFANRHFSA-N 475.589 6.123 30 40 JKEB CCOc1ccccc1/C=N/c1oc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1C#N 33717849 YTCLKVFBSYDGDA-UXHLAJHPSA-N 452.510 6.652 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3c(OCc4ccccc4)ccc4ccccc34)n2)cc1 59387414 KUAJZTVVIZDUCB-MUFRIFMGSA-N 469.997 7.642 30 40 JKEB COc1ccc(/C=C/C(=O)ON=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1OC 59461413 WTKQJAGYYCDRIH-LNKIKWGQSA-N 456.325 6.020 30 40 JKEB O/C(=N\Cc1cccs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(O)=N/Cc1cccs1 97944998 IZJZIXYNMGGTSR-UHFFFAOYSA-N 480.402 5.964 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102869829 NFLYWCLQFINPIK-AYWGPLOBSA-N 458.470 5.144 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102932018 JPMYGHFIMDATLG-NHFXJNLRSA-N 484.961 5.057 30 40 JKEB F/C(=C\CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531086 PPUMXCYNOAHRBI-IWQZZHSRSA-N 496.107 7.166 30 40 JKEB CCOc1ccccc1/N=C(\C)c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O 104021125 OZJQFZVKCYRQAL-WPWMEQJKSA-N 454.555 6.394 30 40 JKEB CCCCCOc1ccc(/C=N\c2ccc(/N=C/c3ccc(OCCCCC)cc3)cc2)cc1 104227178 RYUJOFVIJPUISY-FNKNYVMZSA-N 456.630 8.326 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2/SC(Nc3ccccc3)=NC2=O)cc1OCC 108981124 MRJHWWUTAGWQLO-PTGBLXJZSA-N 487.065 7.560 30 40 JKEB C=C1C[C@H]2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]3[C@H]12 118914994 IQNLADADEQVSMP-NIIQLWOZSA-N 450.619 6.353 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(C(F)(F)F)cn1 215713370 XTUYBTUUPQRLMZ-UHFFFAOYSA-N 488.438 5.845 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1 226333954 IZCOBUOIGJQFDK-XBXARRHUSA-N 489.136 5.919 30 40 JKEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408569971 KKVLYUHKRHNQIY-FQEVSTJZSA-N 474.970 5.303 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2cccc(Cl)c2)c1C 408789451 JIYSFRSDTCILLW-HSZRJFAPSA-N 458.945 5.489 30 40 JKEB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCc1ccccc1C#N 408805005 IJIAWLZMCCRZFZ-UHFFFAOYSA-N 460.510 5.048 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(OC)c1OC 408856058 HCUQFPYAFZSMGD-WOPGRKHHSA-N 466.603 5.895 30 40 JKEB COc1cc(C)c(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1C(C)C 408905939 GLCHETMOKLXGSF-AGPWXHRDSA-N 470.638 6.974 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)N1C 408910218 GIIIZSJDLNAUTI-HYXNHMAPSA-N 483.593 5.942 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(OC)c2)C2=C1CCCC2=O 408926512 UPASYDMMSAZMQK-UHFFFAOYSA-N 471.597 6.098 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c1C 408932178 UPYVGZYQZGWOHA-NHKWWFCZSA-N 473.598 5.951 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408964023 FFOKFJZIRQJOMZ-ZVHZXABRSA-N 457.986 6.543 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(N(CC)CC)cc2OC)C1=O 409000788 FXRNMKLYEWWFKQ-QNGOZBTKSA-N 452.576 5.085 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409084964 NMHTUFGKLGWAQG-LGJNPRDNSA-N 475.379 6.463 30 40 JKEB C=CCOc1ccc(Br)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409113347 HWCLHQVZGNEWCO-HXUWFJFHSA-N 484.346 5.079 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1cccc(C)c1 409217339 PGUWYSNBURXTDX-NDZAJKAJSA-N 466.537 6.564 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409219506 RFZFIQIKKVWFHF-MZJWZYIUSA-N 481.390 6.151 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409295961 PQWVIGZGTDDEDK-UHFFFAOYSA-N 478.774 5.225 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccc(C)cc2)o1 409301026 ZJIAEHGLCZZZMN-UHFFFAOYSA-N 468.376 5.656 30 40 JKEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(C)(C)C 409305864 ONYALBAEALRDHQ-UHFFFAOYSA-N 472.383 5.173 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccccc1 409308322 XBMSKRUTYPJBQR-UHFFFAOYSA-N 492.373 5.191 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(F)c1 409310725 WHXGSWKZPOKCEU-UHFFFAOYSA-N 494.364 5.712 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC 409388929 YEQIVOUIFKNEAA-JWUHPWCVSA-N 475.010 5.776 30 40 JKEB CN(C)[C@H](CNc1oc(-c2ccccc2C(F)(F)F)nc1C#N)c1ccc(C(F)(F)F)cc1 526052546 ZIFDDOFIIFWJBF-GOSISDBHSA-N 468.401 5.966 30 40 JKEB CCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330300 VMTWRMKGUFWVFK-FPLPWBNLSA-N 480.255 7.887 30 40 JKEB Cc1cc2nc(-c3ccc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nc3)[nH]c2cc1C 1329667 WUKBBEFPPYIPRK-UHFFFAOYSA-N 473.627 5.785 30 40 JKEB CC(C)(C)c1ccc(OCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1 1847493 HBLVWMAKLRFOGS-RDRPBHBLSA-N 468.626 7.074 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1cccc(Cl)c1 2151546 FNYKWBINXSGSCR-XMMPIXPASA-N 489.402 6.658 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccco2)c1 8384272 LGOHRKLULCIDJQ-XMMPIXPASA-N 459.498 5.022 30 40 JKEB CCc1nnc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)s1 8443091 ZLEXZQVTCFFNLK-UHFFFAOYSA-N 498.058 6.147 30 40 JKEB CC1(C)[C@@H](OCO)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2C3=C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 8762103 YUPJVLIAKAOESJ-MKLOSFNMSA-N 498.704 6.307 30 40 JKEB biogenic CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(CC)CC)cc3)C2)[C@H]1c1ccco1 8818345 LFNSOXOCLMWLJJ-URAOTHONSA-N 483.612 6.436 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2ccccc21 8991344 AMEBVVLGDYDCOI-BRJLIKDPSA-N 464.348 7.163 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 9086143 CGECWDNVBIDPAF-VWLOTQADSA-N 473.525 5.102 30 40 JKEB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2-c2ccccc2Cl)cc1 9284472 ITMKATVICZORSQ-UHFFFAOYSA-N 475.961 5.199 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1)c1ccccc1 9380413 WYWTZOLUYYUAHD-HXUWFJFHSA-N 452.279 5.371 30 40 JKEB C=C(C)Cn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CC(C)(C)OC3 12379187 CSGMGXFYDZTDIY-UHFFFAOYSA-N 481.470 6.485 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(Nc1nc2ccccc2s1)C(F)(F)F 12402214 FLCFHMRTDIETEE-HSZRJFAPSA-N 489.494 5.838 30 40 JKEB COc1c2c(cc3c1[C@@H](C#C[C@@]1(C)CC[C@@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 12660658 DVCAFCGULOZKGX-FBMBDGARSA-N 490.620 5.199 30 40 JKEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1OCc1ccccc1 13510964 LZGBTXMMHNNCIV-SAPNQHFASA-N 465.505 6.649 30 40 JKEB N#Cc1c(-c2ccc(F)cc2)cc(-c2cccc3ccccc23)nc1Sc1ncccc1[N+](=O)[O-] 13575690 LTXOWHRGWASKSX-UHFFFAOYSA-N 478.508 7.034 30 40 JKEB CCOc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 13591557 XOIJHURENNKNNG-QHCPKHFHSA-N 471.597 5.886 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1OCc1ccc(Br)cc1 14407442 SFQDPTJQOSBVTL-AFUMVMLFSA-N 465.351 5.749 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCCOc1ccc(OCC)cc1 16050482 ISBIAXXOBORLMQ-UHFFFAOYSA-N 487.625 6.280 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OCc1ccccc1Cl 16684070 YMSMZODFJDMDES-JFLMPSFJSA-N 463.990 6.887 30 40 JKEB CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC 16688093 UEBKZOOKKSLYEW-UHFFFAOYSA-N 472.025 6.063 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3c(F)cccc3Cl)S/C2=N/c2ccccc2)cc1 18023653 DGNBMGQDROLKAP-DHEUOCGHSA-N 466.921 5.982 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(OC)c1 18122792 VUXHMNONJIHLCR-WRHNGFHOSA-N 472.541 5.607 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC 18196956 DDMVRTUSSKKFBD-RBZFPXEDSA-N 486.355 5.398 30 40 JKEB C=CCn1c(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)nnc1-c1ccoc1C 23053382 KHIFTHYWPRUODX-UHFFFAOYSA-N 472.614 5.396 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3Cl)c2c1 35164183 VGVQVTNQLMGMCI-HSZRJFAPSA-N 492.984 5.712 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3Cl)c2c1 35164872 PJZBCRDZAJARME-VWLOTQADSA-N 486.955 5.651 30 40 JKEB Cc1sc2ncnc(Sc3ccccc3C(=O)OCC(=O)Nc3ccccc3C#N)c2c1C 37503511 PTEDAWRPRVWLSI-UHFFFAOYSA-N 474.567 5.127 30 40 JKEB O=[N+]([O-])c1ccc(Cl)cc1/N=C(\O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 97950314 IYEDFHVPAYYOAA-QMMMGPOBSA-N 484.605 5.871 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1 100842608 WZEVVBZLMYQPSB-NKFKGCMQSA-N 482.671 6.281 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 101287229 DLEUJMVQCQSUMK-CZNAVJSXSA-N 482.580 5.566 30 40 JKEB CCCCCCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 102561909 HJXCRYXNGCYHPY-UHFFFAOYSA-N 472.884 8.075 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1)Nc1ccccc1Cl 104299864 KYEXCNWIWSSHOM-LGJNPRDNSA-N 483.380 6.525 30 40 JKEB O=C(O)c1cc(-c2ccc(C=NNc3ccc(I)cc3)o2)ccc1Cl 249984964 IBQAKWSQPLLMOX-UHFFFAOYSA-N 466.662 5.349 30 40 JKEB C#CCOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1C 408610134 NUXCXJKFXTWIGP-UHFFFAOYSA-N 488.017 5.907 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 408905410 ACBPAXPGRNFYML-ZQUZUHTASA-N 490.556 5.815 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1ccccc1 408929007 GJJNTIYBSWQGBK-KTZYNWJXSA-N 476.573 6.045 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccccc1Cl 408929543 KTEPPHNLGZLBKM-JTNUTMTLSA-N 451.375 5.503 30 40 JKEB CCn1c2ccccc2c2cc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)ccc21 409082285 IUBSVFXIDDBLBX-LJUMEUDFSA-N 481.621 7.028 30 40 JKEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409093187 XYHPUHURYGLWCG-BEBKROGQSA-N 459.659 6.968 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)S/C1=N/c1ccc(C)c(C)c1 409156063 KFNPKUNZGQZJRA-IDEODVPUSA-N 488.609 6.753 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc(OCc4c(F)cccc4Cl)c3)c2C#N)C1 409216687 NZAXVOPZDDMDIB-CHPGRJDFSA-N 481.036 7.893 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1Br 409243606 ZAJOYSYVHZEABE-TZIVZOBOSA-N 461.381 5.480 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S/C1=N/c1ccc(OC)cc1 409244451 CWYICXJHVPIMHC-KVFPXDIISA-N 488.565 5.596 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCC4)cc3F)cc12 409283210 OODCKYRMZATXNX-UHFFFAOYSA-N 482.515 5.440 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(O)c(Br)c1 409285645 UMJPCLUYLQGEQU-UHFFFAOYSA-N 460.759 5.448 30 40 JKEB C=CCc1cc(/C=N/N2C(=O)CSC2=S)cc(OCC)c1OCc1ccc(Cl)cc1 409358613 MMVBBCTYVIPYPL-WYMPLXKRSA-N 461.008 5.240 30 40 JKEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 1531255908 UNZGRIJYHKOZDD-JOBSNELWSA-N 486.410 5.741 30 40 JKEB C(#CC(Sc1ccccc1)=C(Sc1ccccc1)Sc1ccccc1)Sc1ccccc1 1849704 HBAMLZIGXRSNQH-UHFFFAOYSA-N 484.736 9.286 30 40 JKEB Cc1cc(Cl)cc2c1C(=O)/C(=C1\C(=O)c3ccc(Cl)c4c(Br)ccc1c34)S2 2060557 JBXBVBQCQRHGRQ-HEHNFIMWSA-N 476.178 7.114 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)cc4)nc4ccccc34)c2C#N)C1 2084309 QCSMAWURDAACJA-NRFANRHFSA-N 493.676 7.937 30 40 JKEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1 2255828 HDBUGQREMWMKHU-VTNSRFBWSA-N 492.583 5.111 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1O 3035800 ZNFPDOOMYRIPEQ-OPEKNORGSA-N 472.284 6.565 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c1O 3139217 ZKPXOXUHSLQQDD-BRJLIKDPSA-N 471.738 6.766 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)o2)cc1OC 6407867 GQGHJMALILZRJG-HMILPKGGSA-N 491.584 5.453 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 8441708 UNGRSTTUHHKJII-HSZRJFAPSA-N 475.969 5.569 30 40 JKEB O=C(/C=C/c1ccccc1)C[C@@H](c1ccccc1)[C@@H](CC(=O)/C=C/c1ccccc1)c1ccccc1 8618635 WPCZNBIAAISDAR-XSXTWHRJSA-N 470.612 7.899 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 8817660 YCNRLQPJOYYMIL-NZQKXSOJSA-N 467.388 6.318 30 40 JKEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 9090061 KNMYEPDERWVHHX-NANFOGFDSA-N 498.966 5.282 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNCCc1ccccc1 9234673 MFEOQXMSDXDLHC-AJMMAXIBSA-N 463.662 6.496 30 40 JKEB biogenic COc1ccc(-c2nc(N/N=C(/C)c3ccc(I)cc3)c3ccccc3n2)cc1 9309936 IAOOFILYHGSZKC-DICXZTSXSA-N 494.336 5.746 30 40 JKEB C=CCn1c(S[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(c2c1=O)CCC3 9585841 CWKOFBLBNNCZNJ-LBPRGKRZSA-N 471.007 5.689 30 40 JKEB C=CCN(C(=O)c1ccsc1-n1c(C)ccc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9593794 OUCGCGRZXURZEQ-UHFFFAOYSA-N 497.667 5.515 30 40 JKEB CCCCOc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1 12410704 YNQMJZYTLWBMQX-GCUVURNUSA-N 481.640 6.245 30 40 JKEB Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(F)cc1Cl 12445186 KHTHVEFJWGTUEU-UHFFFAOYSA-N 463.984 6.850 30 40 JKEB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 13915314 XVQXPOHSSVERBZ-HXUWFJFHSA-N 499.847 6.006 30 40 JKEB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 14091357 NYXOFLGPFZEPDU-KRWDZBQOSA-N 479.675 5.221 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1ccc2ccccc2c1 14944144 KRLNFJPZKPCLJM-QHCPKHFHSA-N 494.660 7.206 30 40 JKEB COc1ccc(/C=N/CCC23CC4CC(C2)CC(CC/N=C/c2ccc(OC)cc2)(C4)C3)cc1 15906655 GNHLJRWSKMGXQZ-XIBHFCPISA-N 458.646 6.609 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Cl)cc([N+](=O)[O-])c1O)C1=C(CC(C)(C)CC1=O)N2 15912810 CCOAPWFXUVFTDU-OAQYLSRUSA-N 478.936 5.649 30 40 JKEB COc1ccc(-c2c3c4cc(OC)c(OC)cc4ccn3c(C)[n+]2CC(=O)c2ccccc2)cc1OC 16363243 VYWNHUJNWJAORV-UHFFFAOYSA-N 497.571 5.273 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(C2CCCCC2)cc1 17248558 JGXKHYRRLUPEMR-UHFFFAOYSA-N 454.421 6.626 30 40 JKEB CN1/C(=C\C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C(C)(C)c2ccccc21 18145632 IORYKGHYJKJYLJ-QQXSKIMKSA-N 468.578 5.747 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccccc1F 33655206 JSFVWHRXUAEEFI-WKIKZPBSSA-N 456.901 5.364 30 40 JKEB CCCOc1cc(Br)c(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC 33712130 DKCHDUKQVBVGGC-UHFFFAOYSA-N 475.379 5.765 30 40 JKEB CCCCCC(/C=N\NC(=S)N/N=C/C(=C/c1ccccc1)CCCCC)=C/c1ccccc1 33766443 LGNIKDPAZKTRIY-FSABYEKISA-N 474.718 7.750 30 40 JKEB CCCOc1c(Br)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OCC 59484745 BSUNSCIATQNUOH-MFKUBSTISA-N 472.383 5.185 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)S/C1=N/c1ccc(OC)cc1 97466894 DTHWQDQRXWAUFX-YQMYXEPDSA-N 488.609 6.215 30 40 JKEB CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cc(Br)ccc2O)C(=O)C1 100003701 XWVVLNASOXHMDH-IBGZPJMESA-N 463.368 5.014 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 102147750 FTVUJOUNKTZJCY-KZKDCJJISA-N 490.481 7.300 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2Cc2ccco2)o1 102548741 BNGWDDPRWIAJNV-CZNAVJSXSA-N 483.520 5.690 30 40 JKEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccccc1Br 102658675 WEWURJBSZXNFFT-LYBHJNIJSA-N 471.152 5.056 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)c(OC)c1 102800908 ZZHKMYBCHBSLIY-MOBKVPTQSA-N 494.341 5.093 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 102897393 TUQMNKGVQIPMTN-HALAOQOWSA-N 498.560 5.255 30 40 JKEB CCN1/C(=C2/S/C(=N/c3ccc(/C=C/c4ccccc4)cc3)N(C)C2=O)Sc2ccccc21 103620053 KEJXZMWQVAAAAA-ZYLRXJQHSA-N 469.635 6.851 30 40 JKEB O=C1C=C(c2ccccc2)[C@@]2(c3ccccc3)[C@@H]1[C@H]1C(=O)[C@H]2C(c2ccccc2)=C1c1ccccc1 103939759 HGWLPGPBSWNKOD-SGLIHVKSSA-N 464.564 6.647 30 40 JKEB CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccc(Cl)cc2c2cccnc12 104136851 FNKDXWWVBFNQQT-NDEPHWFRSA-N 469.113 8.318 30 40 JKEB COc1ccc([C@@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4ccccc4C)N32)cc1 104715624 JEUZXPRMKWBCOW-ZFPFFWPSSA-N 464.447 5.283 30 40 JKEB CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccc(Cl)cc2Cl)cc1Br 107755478 MHOSUIJPZLFMSR-NUGSKGIGSA-N 491.238 5.161 30 40 JKEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc(C(=O)O)c1 108081132 MXIWPQDRADQOCG-STBIYBPSSA-N 462.509 5.051 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc3ccccc23)C1=O 214866125 LVVSCKKCTHEROM-HYARGMPZSA-N 480.383 6.404 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(I)c1 226333794 NSOBWMJQIJYFNQ-UXBLZVDNSA-N 454.691 5.266 30 40 JKEB Cc1cccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)c1 253578981 ZAHWSEVUFOZRMG-LNMCFLOTSA-N 496.610 6.565 30 40 JKEB CCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl 408539212 FWBMZQTYFYYFSD-UHFFFAOYSA-N 463.401 7.081 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2)c1 408658157 HZYVJFXKELZVBD-UHFFFAOYSA-N 466.622 6.650 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)cc1 408743140 UWPGKSJERQMYEO-HAHDFKILSA-N 475.526 5.464 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408759273 BAQJTSUVTJWHNH-QQXSKIMKSA-N 486.040 7.105 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)O)c3)C(=O)N2c2ccc(C)cc2)cc1 408912613 OEXJXXFNYDKRSN-GZFRWTSMSA-N 458.539 5.575 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 409076992 CDTNJKMACFNFEW-QVMKDISWSA-N 452.580 5.266 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OCc1ccc(F)cc1 409092795 WVXCZLOASJPSOM-MOSHPQCFSA-N 452.279 5.512 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409122284 XFLBPRGRIBCYQI-UHFFFAOYSA-N 452.938 6.485 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cn(CC(C)C)c3ccccc23)C1=O 409136938 UBPKJJPEDNFVIM-XKZIYDEJSA-N 481.017 6.494 30 40 JKEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC 409276931 YELJEZZSMWGGEG-UHFFFAOYSA-N 498.421 5.691 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)cc(Br)c1O 409280093 IMCQYOIUDCCCKD-UHFFFAOYSA-N 494.732 5.813 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)CC)c2ccccc12 409288441 HKBAXLDILHDTKN-HNNXBMFYSA-N 451.368 5.529 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc2cccc(OC)c2o1 409362435 UTUNZPJCEWQUOR-UHFFFAOYSA-N 499.390 5.379 30 40 JKEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)CC 409406736 YLXQBQCUAUDKSK-HXUWFJFHSA-N 467.569 5.860 30 40 JKEB CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@]21C 669678986 OOLLAFOLCSJHRE-MMAVNDQVSA-N 475.629 5.543 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC)c2ccccc12 1531336815 ASLYWAAQHKEHFA-AFUMVMLFSA-N 451.368 5.277 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](C)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037875587 VBROQHVPLYSWRS-MPWBWRNSSA-N 471.037 7.235 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(Oc2ccccc2)c1)c1cc2ccccc2o1 702989 ADURXANWXMCEDU-MHZLTWQESA-N 491.499 6.597 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 716170 GXXJYTADEFNASN-RUZDIDTESA-N 481.976 5.459 30 40 JKEB O=C1/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1Cc1ccco1 980022 FZAFCPGGXZTSPN-WOARFCOISA-N 459.958 6.528 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)cc1 1414705 MWQCGWXPEWYRQM-NDEPHWFRSA-N 478.592 6.421 30 40 JKEB CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](CC)C4)c3ccccc3n2)cc1 2084424 OPFIEZLJHBVNLN-IBGZPJMESA-N 465.622 7.165 30 40 JKEB CCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2cccc3ccccc23)C1=O 2284296 NYOIJESFMXBTOU-FPOGMNQUSA-N 461.587 5.491 30 40 JKEB CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 2765335 ORLQMGMNKYAJBA-MHECFPHRSA-N 486.033 5.731 30 40 JKEB Oc1c(I)cc(Cl)cc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1 3059686 WBTXTVSKAAGPAH-FOKLQQMPSA-N 474.685 6.209 30 40 JKEB N#Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1Sc1cccc(C(F)(F)F)c1 3104540 QAHGLYYTVMIOKE-UHFFFAOYSA-N 467.299 7.287 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C)c2C#N)cc1 6444070 FDHJLOIMNRTXSJ-UHFFFAOYSA-N 465.578 6.335 30 40 JKEB CCCCCCCCOc1ccc(-c2ccc(C3(O)CCC(CCCCC)CC3)cc2)cc1 8383634 QRLJBXZUNYFTKE-UHFFFAOYSA-N 450.707 9.051 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 8407256 CHQXAFCELAFJRC-FUQOYWQNSA-N 497.532 6.672 30 40 JKEB N#Cc1c(NC(=O)CCC(=O)Nc2sc3c(c2C#N)CCCCCC3)sc2c1CCCCCC2 8444260 RJVYDZBXOSMWNM-UHFFFAOYSA-N 494.686 6.228 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1ccc(-c2ccccc2Cl)o1 8820932 JNLSTNLZKVTCRJ-VCHYOVAHSA-N 483.298 7.164 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@@H]2c1ccc(Cl)c(Cl)c1 8846687 SPBXQVBPCRIHDQ-MUUNZHRXSA-N 491.462 7.853 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc(Br)c1O 9235050 DKDPCISGJVDACW-OQLLNIDSSA-N 453.745 5.098 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 9302175 BVLLDRUWMOXKFG-NPJIAGGLSA-N 474.601 5.494 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 9420422 ZRJHQOSYYDOIHG-JAIQZWGSSA-N 491.746 5.486 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccc(Cl)cc1 9427227 IVHGBZOWXXHVNS-FQEVSTJZSA-N 452.967 5.242 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccccc1C 9427260 OFEHABICPPVCTH-NRFANRHFSA-N 466.994 5.550 30 40 JKEB COc1ccc2cc(C(=O)[C@H](C)/C=N/OCc3c(Cl)cccc3Cl)ccc2c1Br 12351415 LBCQPLNIRIWKRJ-LGXUHMPSSA-N 495.200 6.939 30 40 JKEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1 12469821 UIRURFCSHLSIRZ-XOFWUJAUSA-N 497.979 5.648 30 40 JKEB Cc1ccc(/C(=N\Nc2nc(-c3ccc(Br)cc3)cs2)c2ccc([N+](=O)[O-])cc2)cc1 13303648 GGKGHTMPRJNGQF-XTCLZLMSSA-N 493.386 6.654 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1 20219202 IEIUTWLWWOGWFQ-HSZRJFAPSA-N 496.991 5.405 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 20280613 KQWPDKJZAHFTDI-SANMLTNESA-N 494.632 5.103 30 40 JKEB COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2 23153758 CFGITCNINYMEPB-UHFFFAOYSA-N 453.567 5.592 30 40 JKEB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(Oc3ccccc3C#N)nc2)cc1 32915380 URFFSPDGTNRHAD-UHFFFAOYSA-N 473.492 5.005 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccnc1 35164740 IURHLUNKPKSTRX-DEOSSOPVSA-N 467.585 5.091 30 40 JKEB C(=N/Nc1nc2ccccc2s1)\c1c(-c2ccccc2)nc2sc(C3CCCCC3)nn12 41074081 HKEDOTVALKGXFZ-MFKUBSTISA-N 458.616 6.561 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 59104752 NRSOQQFOXDIEES-YAMJETJUSA-N 477.413 5.841 30 40 JKEB O=C(/C=C\c1ccccc1)c1ccc(OCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1 68592012 AQPZRWUYAYIVFJ-VOKWCDJLSA-N 474.556 6.937 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)c1 83309969 QTSKAODORIPROR-MIXAMLLLSA-N 491.660 7.138 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc(OC)c1OC 100322911 PRUFJEHFUVIADX-CENQWQLUSA-N 452.576 5.649 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/c1ccc2ccccc2c1)c1sc2ccccc2c1Cl 100392199 GRHNHIKGZWOUQD-KCSSXMTESA-N 491.999 8.831 30 40 JKEB N#CC(C#N)[C@H](c1ccccc1)c1c(-c2ccccc2)nn(-c2nc(-c3ccccc3)cs2)c1O 100553798 FHEWTIOODJHPOY-DEOSSOPVSA-N 473.561 6.164 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1 100856318 AWICYAGKHYFHMN-PYCFMQQDSA-N 468.644 5.972 30 40 JKEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 102169871 HMSFEFBBPONDJL-NXLSWJSLSA-N 476.960 5.392 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(C)cc2)cc1 102680618 VNLXBWGQRVXUKG-MOBKVPTQSA-N 451.444 5.949 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 102714604 QVLOWTQQAGZYDG-AYWGPLOBSA-N 472.541 5.933 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Cl)c1OC 105896388 DFXCBSANEVFRGL-WGARJPEWSA-N 461.027 6.111 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1 408588053 BDROBNOSWUMTSC-BRJLIKDPSA-N 461.352 5.865 30 40 JKEB COc1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1Cl 408775974 LKBMHDXJXBLRHK-WYMPLXKRSA-N 478.761 6.420 30 40 JKEB CCOc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1I 408904588 LVINGRBXBYPGSW-DJKKODMXSA-N 464.528 5.856 30 40 JKEB CC(C)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc12 408915658 ZFMAZJMTAIAQNO-HQAJQCFLSA-N 478.617 7.683 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)o1 408959934 ASXXAKIHUBDYOS-WOJGMQOQSA-N 473.337 5.932 30 40 JKEB Cc1[nH]c2c(C)cccc2c1/C=C1/C(=O)N(c2ccccc2)N=C1C(F)(F)C(F)(F)C(F)(F)F 409040943 ITGQTSSGFPPFBW-GZTJUZNOSA-N 483.387 6.404 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 409061587 GBEPHQXCUBADRA-DHRITJCHSA-N 499.821 6.111 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(C)c1 409071390 RAYUPNGIOZLZCS-WYMPLXKRSA-N 471.311 5.094 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(Cl)cc3)c2C(=O)NCc2ccco2)C1 409080376 NJGVVRGKBZKPPX-RYPKJOHWSA-N 455.023 6.826 30 40 JKEB Cc1[nH]c2ccccc2c1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2 409080700 MGXJARFSTQQRJY-SKSPEIEWSA-N 469.654 7.692 30 40 JKEB Cn1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409086316 QHUFPWCIABEIGR-WYYDPCKZSA-N 469.654 7.394 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)cc1 409149529 JDEIVVNUPAWGLG-JJUJOOSHSA-N 484.555 5.492 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 409202151 PJVJSEYTMCEYOG-RPPGKUMJSA-N 450.749 6.994 30 40 JKEB CC[C@H](C)Oc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409292386 GNVBNKTVKKIPNW-KRWDZBQOSA-N 471.944 6.523 30 40 JKEB Cc1cc(C)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)c1 409309652 KLMMVIWCXDXLJD-UHFFFAOYSA-N 452.396 6.014 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 409331966 FIJPCHXDTVFJHU-AWEZNQCLSA-N 495.333 5.723 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409358681 LDHLRYAGKBQPQL-IBGZPJMESA-N 485.613 5.148 30 40 JKEB COc1ccc2ccccc2c1/C=N/c1oc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)c1C#N 409358996 VFJJNLCXTSVXBU-HNSNBQBZSA-N 456.545 8.015 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cc2cc(Cl)ccc2o1 409365483 ZQHUMPOLAMFEPO-UHFFFAOYSA-N 466.994 6.187 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409401636 DRTOUJVJNSKMJX-UHFFFAOYSA-N 474.564 5.918 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCc2ccccc2)cc1 1531255093 YPIHJCXGLPPZBT-OGLMXYFKSA-N 490.401 5.963 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cc1 1413496 LMWMXZCWFSYBNL-VWLOTQADSA-N 470.500 5.137 30 40 JKEB N#Cc1ccc(Oc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1 2079080 LYEPBISHHKMQNL-UHFFFAOYSA-N 478.118 6.765 30 40 JKEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2378238 CZWBCIHILCKGKF-XODNFHPESA-N 475.339 5.608 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)ccc3o2)cc1 3143703 JTNFJXRGSPMRSI-LQKURTRISA-N 494.463 7.163 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)c(Cl)c1 8384990 MRAXVKKUEMCRBT-NUIVBQGBSA-N 476.429 6.286 30 40 JKEB CCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2OCC)cc1 8386245 ASIGAFBTQDKAIF-UHFFFAOYSA-N 494.720 8.757 30 40 JKEB CCCCCCCCCCCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 8425696 XDUIMTOKMSJELB-UHFFFAOYSA-N 484.710 6.069 30 40 JKEB O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820823 AJZXVTJXYPAKGI-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)o1 9375327 HRVXJVDXOGDKRT-QFIPXVFZSA-N 476.529 6.243 30 40 JKEB Cc1ccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)cc1 9580944 PBNZFSSOGXRSHZ-UHFFFAOYSA-N 498.612 5.235 30 40 JKEB C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)Nc1ccccc1S2 12564084 CHNRTTONGJSIPI-YDZHTSKRSA-N 474.405 5.360 30 40 JKEB CC(=O)c1ccc(/N=C2\SCCCN2C(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1 12639793 BNSVIWGDQLSHMJ-DQSJHHFOSA-N 472.566 5.152 30 40 JKEB C(=N/Nc1nc2ccccc2s1)\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12653208 QGBPGRRSBLYQAI-RDRPBHBLSA-N 465.578 6.900 30 40 JKEB Cc1ccc2nc(C(Cl)(Cl)Cl)nc(N/N=C/c3c4ccccc4cc4ccccc34)c2c1 13302443 AHFWTBYIRIJQIA-IPPBACCNSA-N 479.798 7.517 30 40 JKEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccccc2)cc1 13403409 OCUOQHLEODSQTE-AOKXBXCXSA-N 479.989 5.509 30 40 JKEB Cc1sc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c(C#N)c1C 14271461 LOSHHPQWQPYBIB-UHFFFAOYSA-N 460.378 5.386 30 40 JKEB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(CCC#N)c3ccccc3)nc2c1 14357144 VZHSCVCVKMMBCT-UHFFFAOYSA-N 453.567 5.949 30 40 JKEB COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)c(O)c4)cc3)cc2)cc1O 15133741 WSCXZIUGXQMTCU-YAGSLNJISA-N 452.510 6.283 30 40 JKEB biogenic C=CCNC(=S)c1c(-c2ccc(C)cc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 15277378 PIJQFCWCJGJEKN-UHFFFAOYSA-N 456.615 5.478 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 16268111 XKYJHCUUTXDTEU-LJQANCHMSA-N 478.301 7.620 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C/c4c(OCc5ccccc5)ccc5ccccc45)cc3)sc2c1 16348743 JPWCHBRDEWIWJJ-FMFFXOCNSA-N 484.624 8.755 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)ccc1OCc1ccccc1Cl 16689245 TVBZYWSRSMFGDB-STBIYBPSSA-N 485.411 6.558 30 40 JKEB Cc1cccc(-n2c(-c3ccccc3)cs/c2=N/N=C2\CSC(=O)N2Cc2ccccc2)c1 17140961 QRIFZNARFVOLLY-KNCIMYNLSA-N 470.623 6.097 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cc2cc(Br)ccc2o1 18201334 WOVTYCUDIHHYNM-UHFFFAOYSA-N 479.359 5.486 30 40 JKEB CCCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 27572044 TVOOYIWDYVTPSZ-UHFFFAOYSA-N 474.395 5.338 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(Br)c1OC 33348570 OLQDFHNSVFXZOO-LICLKQGHSA-N 481.799 5.710 30 40 JKEB N#Cc1ccccc1COc1c(Br)cc(C(=S)N2CCCC2)cc1Br 33601901 COVPCQXDQGWYLC-UHFFFAOYSA-N 480.225 5.434 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646855 UNVBRKOUMZVHOW-YVLHZVERSA-N 460.298 6.053 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(C)c(C)c4)NC3=O)o2)c(Br)c1 59223991 LNJUZRSSPKRKGL-MTJSOVHGSA-N 467.388 6.526 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 59475124 ZZBCCGKTQHYZKM-ZCTHSVRISA-N 496.035 8.156 30 40 JKEB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl 59523093 HBBBSYGILBVDNC-JETPPRPQSA-N 485.393 5.299 30 40 JKEB Fc1cc(Br)ccc1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 100409522 OHEDPUYMIRELPW-OPEKNORGSA-N 453.138 7.225 30 40 JKEB CCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCc3ccc(O)cc3)cc2)cc1 100938984 PIALIMDYKJZLAT-UHFFFAOYSA-N 460.614 7.526 30 40 JKEB CCCCCCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 102568232 ONLHVBDVRCISML-UHFFFAOYSA-N 468.863 7.140 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 108043169 GTFAFQHMFQDCRA-OAHLLOKOSA-N 461.418 5.863 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCC(=O)Nc3cccc(C)c3)S2)cc1 408534252 UNEQHNJDVCAJQU-UCQKPKSFSA-N 492.000 5.866 30 40 JKEB O=C1/C(=C/c2ccccc2I)S/C(=N\C2CCCCC2)N1C1CCCCC1 408552399 SUYHZWQWFHITEE-WELATPIXSA-N 494.442 6.229 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1cc(/N=N/c2cccc3ccccc23)ccc1O 408726827 VEAYWNVNAZZFRT-CTUAFTAJSA-N 484.968 7.506 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S1 408739271 UXSTXMLNIGOXTP-QFEZKATASA-N 490.003 6.991 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)N1CC 408854013 VNCQTWUALNJXRK-RMDJWUOASA-N 499.847 6.547 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O 408873411 QRBGCUKJADKERS-DEDYPNTBSA-N 498.760 6.240 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)o1 408917314 QXMCZJHIVVLNJR-PNTLFUMMSA-N 485.521 6.560 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N\c1ccccc1 408931719 PJALBDCXPWRZAM-SHSCQTOKSA-N 497.960 6.149 30 40 JKEB CCCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408939516 MVHHISRAMVGKBE-UBAGDLADSA-N 487.441 7.815 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O 409055420 YIYAKONLYLPRPV-JLPGSUDCSA-N 456.523 5.253 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3ccc([N+](=O)[O-])cc3)cc2Br)cc1 409066837 CSIRZBNTTNRFLH-LPYMAVHISA-N 475.320 5.184 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 409074047 JVMBDKBNKSYPKD-VYVUJPJFSA-N 496.848 5.365 30 40 JKEB O=C1/C(=C\c2ccccc2OCc2ccccc2F)S/C(=N\c2ccccc2)N1c1ccccc1 409077597 GELURXZAZLAZOK-BXZFMNKHSA-N 480.564 7.213 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409090978 ODDYWHDSYSSHEQ-ODLFYWEKSA-N 468.292 5.615 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OCC 409131844 YMOTZPXNZYJWPV-CPNJWEJPSA-N 480.424 6.029 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)o1 409165256 VJUBBPWZEFSPDY-CSBWODFHSA-N 481.533 5.844 30 40 JKEB COc1ccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)cn1 409185293 WCBIQYCNFRRZHU-KSEXSDGBSA-N 476.168 5.945 30 40 JKEB Brc1ccc(COc2cccc(/C=N\c3ccc(Oc4ccccc4)cc3)c2)cc1 409211696 OCJFBORLEGSLBQ-VEILYXNESA-N 458.355 7.571 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc(C)cc1 409213692 UYJGXBTYDWTKHA-JFLMPSFJSA-N 452.392 7.103 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1 409244441 CSFDMNXNILMADF-XODNFHPESA-N 456.399 6.202 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(Sc3ccc(C)cc3)cc2)SC1=Nc1ccc(OC)cc1 409247468 HMIHSGLLYWYXOD-SBEYKLCGSA-N 490.650 6.405 30 40 JKEB COc1ccc(/C=C/C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409280416 KCKICDCMEUYLCQ-BGKRYJPYSA-N 451.482 5.374 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccccc1Sc1ccccc1 409281523 MRTOIWITDROXOY-UHFFFAOYSA-N 473.557 6.843 30 40 JKEB Cc1cc(N2CCCCC2)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409282913 HVEGMSVGPWZRSL-UHFFFAOYSA-N 490.529 6.263 30 40 JKEB COc1cc(N2CCCCC2)c(OC)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409287003 XUJJTMCRPJHUIR-UHFFFAOYSA-N 474.605 5.334 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCC1 409316902 RNBMUAOGRQMHOH-UHFFFAOYSA-N 495.465 6.622 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC)c(OCC)c1 409318609 YYKHTMWSWFOLDP-UHFFFAOYSA-N 492.801 5.445 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=N)[C@H](c4nccs4)C3=O)cc2OC)c1 409336928 QVQNUPZSEANZKH-YZZGJZRXSA-N 482.583 5.166 30 40 JKEB N#Cc1ccccc1COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409401612 DNHSKUSJPMJZCR-UHFFFAOYSA-N 456.505 5.396 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1F 1531325524 SIKVGVDARUOPCI-IXORVSQSSA-N 471.374 5.294 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(O[C@@H](C)CC)ccc2ccccc12 1531326569 HGMUSWAOJVOIRY-SSGLAOATSA-N 492.417 6.324 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 828472 INDYDXDGPDQCKW-VWLOTQADSA-N 461.558 5.051 30 40 JKEB Cc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)c1 1101424 YQOVYPRIIHXGRQ-PNJMJVHGSA-N 491.544 5.023 30 40 JKEB O=C(C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 1877035 CAJOLUPHMJIXHH-MHZLTWQESA-N 475.504 5.932 30 40 JKEB CC[N+](CC)(CC)CC(=O)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1 1885189 OEUDBVYPRSYJAO-UHFFFAOYSA-O 452.800 5.149 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 1897991 DQLXTPPXBOZWAB-UHFFFAOYSA-N 481.940 5.845 30 40 JKEB CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2395065 IGMTWICPUYUCEV-IPPBACCNSA-N 468.586 5.164 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccccc1Cl 3052463 AFVGONWLNGCEGV-OPEKNORGSA-N 453.873 5.576 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 3098498 GGVWPPCAJOGBRS-QDPGVEIFSA-N 472.629 5.848 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)NCCOc1ccccc1 3668523 VIEFMBBYEZLJNS-CVKSISIWSA-N 463.584 5.040 30 40 JKEB N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(-c4ccccn4)cc3)C2)c1 5396856 DQVPBDUFPKDICT-JYFHCDHNSA-N 458.565 5.068 30 40 JKEB biogenic,in-vitro C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccccc2)c1 8384284 NEDNRMWRERWDJE-SANMLTNESA-N 469.537 5.429 30 40 JKEB N#CC1(C#N)[C@H](c2cccnc2)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccc(Cl)cc3C=C[C@@H]21 8450989 OCSHTUNQUAOTJF-CPDJNXEOSA-N 495.026 5.922 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821116 XVIKZZDEZCMGES-WOJGMQOQSA-N 470.304 5.509 30 40 JKEB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C#N)c1C 8901321 YLNARFVUBZMHSS-RMKNXTFCSA-N 475.353 6.324 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9046379 AZPLVHOWWXHMEM-QFIPXVFZSA-N 488.565 5.978 30 40 JKEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1c(C)cccc1C 9261587 ZVAPVQJVWVGRJT-UHFFFAOYSA-N 462.619 5.270 30 40 JKEB COc1ccccc1[C@H]1C2=C(C[C@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)C1CCCCC1 9264317 VSUMGPHSHSDCAS-JRPXNJEYSA-N 496.607 6.769 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@H]1c1ccc(C)cc1 9302039 LXWUTJPNYQRFIK-KCWXNJEJSA-N 471.000 6.959 30 40 JKEB Oc1cccc2cccc(/C=N/Nc3nc(-c4ccccc4)c4cc(Br)ccc4n3)c12 9310824 QTCODFZBUYIQAA-JFLMPSFJSA-N 469.342 6.364 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1 9358641 WTHFTUOMEDYNIZ-VWLOTQADSA-N 489.524 5.008 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 9373457 UWNXAAGPHLKFBQ-UHFFFAOYSA-N 491.878 5.572 30 40 JKEB COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C(C)=N/c2cccc(Cl)c2)cc1 9411753 QTPWFJJCDBDMBT-CVKSISIWSA-N 462.893 5.544 30 40 JKEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N/c1ccc(C)c(C)c1 9643143 LGFVLWPIRJAGFP-KQEYZTLISA-N 467.635 5.307 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3n2Cc2ccccc2)ccc1OCc1ccccc1 12285140 WKFKNDUMIYZWNI-NDZAJKAJSA-N 462.553 6.118 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/Nc1cc(C(F)(F)F)ccc1Cl 12570290 FLASUHQVXNFUJE-AERZKKPOSA-N 472.486 6.035 30 40 JKEB CN1CCc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)c(-c3ccsc3)c2C1 12950065 GUTOALGEIVYBOS-UHFFFAOYSA-N 477.640 5.010 30 40 JKEB COc1cc2c3c(c1)[C@@](SC(C)=N)(C1=C(O)CC(C)(C)CC1=O)C(=O)N3C(C)(C)C=C2C 13282725 FCYHBHXMJSYNLP-RUZDIDTESA-N 454.592 5.364 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 16701135 VLPPRUNFDLEPSY-JOCHJYFZSA-N 491.415 5.231 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCCC)cc1 18180758 MWWQBXFVUKMVLI-SSEXGKCCSA-N 488.672 7.589 30 40 JKEB N#C[C@@H](C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 34886327 BIUCMWXFIDUIOQ-OZZUTDSSSA-N 495.092 5.263 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(C(C)(C)C)cc3)sc2NC(=O)c2ccc(F)cc2)cc1 44857361 FFXVYBRISJQWCL-OCSSWDANSA-N 486.616 7.253 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 58884147 MCHHQPBXZNSFNU-OTZYPNAKSA-N 493.361 5.125 30 40 JKEB O=C1/C(=N/Nc2ccc(Cl)cc2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 100512198 GLJYVQBBMRROFQ-XAYXJRQQSA-N 457.946 5.683 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102515625 VSSKEZFORUIGDJ-CJJGVWJISA-N 494.632 5.026 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 102541262 CNVSFZZFVZVOGF-ZHHPLPSFSA-N 488.540 5.769 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3)sc2c1 102554831 UEVSZZODYLOIMM-ZZIWUOEGSA-N 498.560 5.311 30 40 JKEB O=C1c2ccccc2C(=O)c2cc(/N=C3\C=C(c4ccccc4)[C@@](O)(c4ccccc4)C3)ccc21 102943622 LROQIBNGELWOLC-KLBMWRGWSA-N 455.513 5.910 30 40 JKEB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)C(=O)NC1(C#N)CCCCC1 103140794 TUAFYFNDFKTPAX-AJNNJPABSA-N 495.579 5.315 30 40 JKEB CCCCCCCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531009 PNNJVEZVZZBNLB-VHEBQXMUSA-N 484.531 10.272 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)o1 108089086 WYWODUVGUPQQDZ-JVWAILMASA-N 466.453 5.123 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@]12C 118929539 XWLTUIUSPNSXEX-JBFJIUAJSA-N 484.658 5.416 30 40 JKEB C[C@]12C/C(=C/c3ccc(Br)cc3)C(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253498495 QMMSIRATOMZWML-DAVFFCTCSA-N 457.452 6.415 30 40 JKEB C=CCc1cc(CNc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccc(Cl)cc1 408611610 UJGQIZSTQWQJED-UHFFFAOYSA-N 452.938 6.567 30 40 JKEB COC(=O)c1ccccc1/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C 408774651 MSIWPZXKISQANA-QRVIBDJDSA-N 458.299 5.236 30 40 JKEB C=CCOc1ccc2ccccc2c1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 408867413 JVMKAHZMZIAEFE-UHFFFAOYSA-N 490.584 6.153 30 40 JKEB CCCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 408895398 HLPFCPUWPSZZPU-UHFFFAOYSA-N 456.026 6.444 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)N2C)cc1 408912477 QOIJDPPYMOENNW-MZSOZYSHSA-N 462.578 6.104 30 40 JKEB CCCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccccc1 408914679 XAZFXKCGBFQCEO-GEZLPURSSA-N 451.595 6.704 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2c(OCc3cccc4ccccc34)ccc3ccccc23)cc1 408926304 WYPXCHADDBTBPM-NDZAJKAJSA-N 480.589 6.193 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408967179 TVNFAOOMFDZXEH-ZVHZXABRSA-N 457.986 6.543 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409018649 XMZPCLBGDNIKOW-CAUNFOBBSA-N 481.570 5.536 30 40 JKEB CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1ccc(Cl)cc1Cl 409055919 BTJVPBRAEXMNRR-AUEPDCJTSA-N 450.347 5.822 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OCC 409064469 CNHZKYBQLREFSG-LPCFMYKTSA-N 454.548 5.196 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O 409073638 WQLYRLWZOADPQA-MFKUBSTISA-N 479.923 6.041 30 40 JKEB C=CCOc1c(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc([N+](=O)[O-])cc1OC 409082466 SQUFDZMNHADCNA-IMVGLAPISA-N 453.564 6.003 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)n1C 409307875 VIMCPVUROYBZIP-UHFFFAOYSA-N 475.346 5.410 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cc2cc(Br)ccc2o1 409356205 FWRPJFRJWBNWGJ-UHFFFAOYSA-N 497.418 5.987 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)o1 409380117 IJQKLPMTONRTDF-MZJWZYIUSA-N 469.409 6.599 30 40 JKEB CCOc1cc(C)c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531256709 XHGSAFQOHWSMIC-IXORVSQSSA-N 486.410 5.661 30 40 JKEB COc1ccc(NC(=O)CCSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)cc1 630288 CUJVOPMZIHTVTJ-UHFFFAOYSA-N 485.609 5.905 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(OC)c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 827330 JIVWDMGHFDULCA-MUFRIFMGSA-N 483.480 6.170 30 40 JKEB CCOc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 981556 VOFWXIQQDVCLNB-UHFFFAOYSA-N 495.211 5.311 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccs2)cc1 1413526 QZDMCYYZAUYIQN-QHCPKHFHSA-N 458.539 5.059 30 40 JKEB OC1(CC#CC[N+]2(Cc3ccccc3)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 1834850 XZLPSADMVMLMJD-SZVSUXHCSA-N 470.636 6.501 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OCc1c(F)cccc1Cl 1918455 SLCZOGNFEMNYKW-YCPBAFNGSA-N 474.867 5.238 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2C#N)cc1 2186858 CMYSAWIICZCCQR-UHFFFAOYSA-N 481.577 6.035 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 2266190 HOBNKNFDAAXNQZ-FEDLLRETSA-N 492.414 5.621 30 40 JKEB C#CCOc1c(Br)cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1OC 2740897 JRMNTNJYJUOSDM-QHCPKHFHSA-N 481.321 5.380 30 40 JKEB O=C(c1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)cnc1C(=O)c1cccc(C(F)(F)F)c1 3134929 FSKQPZRMZBVYNL-UHFFFAOYSA-N 491.309 6.600 30 40 JKEB COc1ccc2c(Cl)c(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)sc2c1Cl 3306352 SJONNIYBMWUZGN-UHFFFAOYSA-N 491.396 5.937 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C(C)=O)cc2)c1 3550096 TWKGBKYRAJEVLH-UHFFFAOYSA-N 499.972 5.152 30 40 JKEB Cc1ccnc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1 8383879 CKMRVKNPWCFQLU-HVSIYQNKSA-N 468.582 6.195 30 40 JKEB CC[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N[C@H](C)c1ccccc1 8416665 GXROUVJVOPFJKS-AUUYWEPGSA-N 475.561 6.449 30 40 JKEB COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N 8441104 NQROFSIVNJGPND-UHFFFAOYSA-N 465.578 6.335 30 40 JKEB O=S(=O)(N/N=C/c1cccc(OCc2cccc3ccccc23)c1)c1ccc2ccccc2c1 8861130 PKUYHLXGGZNTIN-VUTHCHCSSA-N 466.562 5.884 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C 8900622 KMEDKXMWOJMEGZ-GOSISDBHSA-N 477.344 5.989 30 40 JKEB C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21 8918247 GPGLZMVBKWLKIY-FLCAFHNFSA-N 466.750 8.516 30 40 JKEB biogenic CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 8934728 ODDHSRNXVYYNFC-JOCHJYFZSA-N 458.514 5.781 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 9380682 PMZPGJDOEHIFFN-JOCHJYFZSA-N 492.399 5.561 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 9635898 RGPLZVQNNBDYQI-DLLPINGYSA-N 488.562 7.036 30 40 JKEB CCn1c2ccccc2c2cc(/C=C(/C(=O)c3ccccc3)c3nc4ccccc4s3)ccc21 12524227 YIEIHOCIAFFZRH-CLCOLTQESA-N 458.586 7.848 30 40 JKEB N#Cc1ccc(CSc2nnc(CSc3nc4ccccc4s3)n2Cc2ccccc2)cc1 12565520 BSXVWBKSHGEDBD-UHFFFAOYSA-N 485.663 6.392 30 40 JKEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@H](c1ccc(N(C)C)cc1)c1c(ccc3ccccc13)N2 14945110 HPHGDQIOWYDFOA-ZEQKJWHPSA-N 454.570 5.506 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCc1ccc(F)cc1 16689104 QKBAHGBYFMCUSS-UHFFFAOYSA-N 477.499 5.597 30 40 JKEB Cc1ccc(C)c(S(=O)(=O)/N=C2/C=C(Sc3cccc4cccnc34)C(=O)c3ccccc32)c1 17819647 RKLXMBHHYANBER-IADYIPOJSA-N 484.602 5.902 30 40 JKEB CCN(CC)c1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 19855704 JQRUUBDWNVTYPR-UQRQXUALSA-N 497.664 6.679 30 40 JKEB C=CCn1c(-c2ccccc2OC(F)F)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 26441949 PFKGINJRFZKUFW-WCTVFOPTSA-N 493.583 6.221 30 40 JKEB CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)c1 32114614 VWTUSWLQRZDCKX-CVKSISIWSA-N 451.364 6.091 30 40 JKEB C=CCn1c(SCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)nc2sc3c(c2c1=O)CCCC3 35550750 HNRZYVPDICKEMB-ZHALLVOQSA-N 474.692 5.619 30 40 JKEB N#CC(C#N)[C@@H](C1=C(O)[C@@H](c2ccccc2)C(=S)[C@H](c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 100683327 HOLORYGJWUYJIY-RBZQAINGSA-N 493.544 5.674 30 40 JKEB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]12)[C@H]1C(=O)C=C(Cl)C(=O)[C@@H]13 105366786 RBMXOEUCEBPGAY-VJCYOGCHSA-N 459.026 5.491 30 40 JKEB C[C@]12C/C(=C/c3ccc(Br)cc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118917032 QMMSIRATOMZWML-ZDUKZQMESA-N 457.452 6.415 30 40 JKEB Cc1ccc(-c2csc(NC(=O)CSc3ccc(/N=C/c4cccnc4Cl)cc3)n2)cc1 215718111 IZDXQAHUPWEDCM-UVHMKAGCSA-N 479.030 6.648 30 40 JKEB C=CCOc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cc1C(F)(F)F 225954538 FFJRASDQAIBFMT-UHFFFAOYSA-N 489.412 5.979 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)S2)cc1 408527281 BSMUKSNJGSURBA-HMAPJEAMSA-N 479.399 6.228 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408532142 NPOAOENCWXNYJK-UCQKPKSFSA-N 475.526 5.382 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2C)ccc1OCc1ccc(Br)cc1 408652923 IPHBQZUWKPCWIH-CVKSISIWSA-N 479.378 5.760 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 408702701 PBJGBEQYZKJZMP-FQEVSTJZSA-N 492.797 5.496 30 40 JKEB CC(C)(C)c1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(C(C)(C)C)c1O 408752445 HVZJCZFZOXJFDX-YBFXNURJSA-N 488.009 6.440 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc(C)c1 408767923 RGQCVVRCKGQNSI-KOEQRZSOSA-N 466.537 5.277 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c2ccccc21 408813236 OWAPBRPMWXLXSV-CFRMEGHHSA-N 452.514 5.592 30 40 JKEB COc1cc(Br)cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1O 408845973 WZIOZYVTLSTDRZ-DEOSSOPVSA-N 478.386 6.626 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(Br)o2)S1 408949215 ABQHMLVZDPGUGU-SDQBBNPISA-N 476.577 5.658 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(CC)C2=O)c1C 408959702 DMBUDDCOIRFQSX-YHEUAIPESA-N 486.685 6.655 30 40 JKEB O=C(O)COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1 408970097 APJAYASWIUXTBS-JVWAILMASA-N 462.571 5.873 30 40 JKEB CCOc1cc(-c2c(-c3ccc(C)cc3)cnc(N)c2C#N)ccc1OCc1cc(OC)ccc1OC 408988008 ZUQSZIGPUPEHQG-UHFFFAOYSA-N 495.579 6.173 30 40 JKEB CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 409092241 UJLBEQIESCIHTR-GUYNSBPLSA-N 464.974 6.556 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2)cc1 409202107 OYHWCWCILIIBQH-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1C 409222884 DPQLCOXVANMNQB-SSDVNMTOSA-N 486.424 6.610 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OCC)c1OC(C)C 409275445 JKJAODWEPMNAGW-UHFFFAOYSA-N 473.617 6.241 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(OC(C)C)cc1 409294791 MUOZOYXEKYHHJI-UHFFFAOYSA-N 482.628 6.521 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC#N)cc2)cc1C(C)C 409307824 VCBGXRDNZQPGCE-UHFFFAOYSA-N 466.541 5.289 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c([N+](=O)[O-])c1 409330618 BWOHVBDVCVYOHU-UHFFFAOYSA-N 487.354 5.079 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)cc1OCC 409334376 XKFMFKGTNMDUTP-JCMHNJIXSA-N 482.026 6.863 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3cccc(Br)c3)c(C#N)c2-c2ccc(C)cc2)cc1 409360422 PUFZVRBVEHECTD-MUFRIFMGSA-N 455.355 7.615 30 40 JKEB Cc1ccc(-c2n[nH]c(O)c2C(c2ccccc2OCC#N)c2c(-c3ccc(C)cc3)n[nH]c2O)cc1 409367672 HYRCJPKNECSTGG-UHFFFAOYSA-N 491.551 5.577 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccccc2Cl)[C@@H](c2ccc(OC)cc2)O[C@H]1c1ccccc1C(=O)O 585267749 XEXVGCFQINEYHG-ATJLQDCWSA-N 462.973 7.226 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 1531276373 HUEWTPVYVWERGF-WOLHVBPDSA-N 494.345 5.513 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O 1077146 PUFAQFAATXWXFI-NPMABZOXSA-N 452.963 6.095 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 3444113 CCLJDUJLJFIIBM-IBGZPJMESA-N 489.380 5.529 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCc1ccccc1C#N 8811962 SBUPZORSUJGQFX-CCVNUDIWSA-N 498.808 6.076 30 40 JKEB Clc1cccc(Cl)c1/C=N/Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1 8872926 DEYYETFDTGEHTE-JFLMPSFJSA-N 464.360 5.980 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)S2)cc1 8952216 IAVBTDZWYMIMHC-JCMHNJIXSA-N 451.016 6.945 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 9008707 MELIEIBAUVNDEI-OAQYLSRUSA-N 478.932 6.180 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9471272 KZMUOKYFAUUUEY-JOCHJYFZSA-N 466.921 5.598 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccs1 9477333 SQGYQVFMGHZRJB-XMMPIXPASA-N 477.582 5.250 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@@H]2c1ccccc1 9482699 XEDURYKMDXKHRE-MUUNZHRXSA-N 452.554 5.909 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc1 9780983 CQMIVNKKEQJAFR-NRFANRHFSA-N 476.577 5.244 30 40 JKEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)cc1 11692151 YJFIKGLNMLNULA-UVKUDMKVSA-N 473.960 5.692 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc(C(F)(F)F)c2)c1 13286062 CQJRTNQTJDNDHO-KVPKBOQSSA-N 497.567 7.193 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)cc3)N(c3cccc(C)c3)C1=O)S2 13286304 RSCIEWODCOEAEI-SMTACHQSSA-N 494.041 6.836 30 40 JKEB CC(C)(C)c1nn(-c2ccccc2)c2nc3c(cc12)CN(C1CCCCC1)/C(=N/c1ccccc1)S3 13566143 HWLNGVQCFRNWOL-YCNYHXFESA-N 495.696 7.646 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)cc1C 14133305 XQNDFWJVLVHQSC-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB COc1cc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 14361369 KSECDENPAXPDIK-HHQBLUHTSA-N 497.945 5.982 30 40 JKEB N#Cc1c(/N=C/c2cc(I)ccc2O)sc2c1CCN(Cc1ccccc1)C2 19832524 VMHZTEWXBFZZDB-BRJLIKDPSA-N 499.377 5.239 30 40 JKEB O=C1/C(=C/Nc2ccc(Br)cc2F)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20131979 OKANCBKGIABYTJ-BKUYFWCQSA-N 487.350 5.074 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)c2C#N)C1 22741551 OAOMXFYRNOSAIM-GFCCVEGCSA-N 484.444 5.787 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C 24080888 IGZRPKRBJMLXPA-RUZDIDTESA-N 464.606 5.047 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)SC1=S 26675877 RKXMAFICAVRQCW-UNOMPAQXSA-N 480.438 6.358 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cccc2ccccc12 28615439 BYIZLURJRSPKKS-GZCDXWOBSA-N 489.666 7.013 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1 32984434 PGKJVCPWBHKCNL-UHFFFAOYSA-N 486.362 5.855 30 40 JKEB Cc1ccc(-c2csc(/C=C3/SCC(=O)N3CC(=O)Nc3sc(C)c(C)c3C#N)n2)cc1 33454645 JTWGZEZEHNXAEL-GZIVZEMBSA-N 480.640 5.181 30 40 JKEB Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 33909122 KYODKQCEVKLJHY-DADJGAKYSA-N 495.560 7.280 30 40 JKEB CCCCCCCC[C@@H](Oc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1)C(=O)OC 59268482 VARMLVJYYAWTKU-XMMPIXPASA-N 452.547 6.140 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c(-c2ccccc2)c1Cl 95671236 BTMMUSAFNUBEGT-UHFFFAOYSA-N 496.654 6.925 30 40 JKEB CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)N(C(C)C)C(C)C)cc2)cc1 98001176 SWAVJLGXNDAZRI-UHFFFAOYSA-N 493.692 7.277 30 40 JKEB biogenic CC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1N1CCCCC1 100084632 HTQNCMZOEXHVIJ-LQKURTRISA-N 499.677 5.459 30 40 JKEB COC(=O)c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F 100390050 RVGQUDUUGIWNAS-UHFFFAOYSA-N 476.135 6.567 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCCC)C(=O)O)C2=O)cc1OC 101011282 OWRMZTRCCJDWJJ-YQPBSLOJSA-N 493.691 6.279 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3cccc(F)c3)sc2c1 102539693 FGOMQXHNKQITKV-JBCNATCCSA-N 478.501 5.362 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 102708555 ZIURLHUPPSFSNF-YDJIHCHBSA-N 480.998 6.200 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccccc3F)sc2c1 102928630 BQAVKORZZRATFJ-QOJBNDRUSA-N 464.543 5.740 30 40 JKEB Cc1ccc(S(=O)(=O)OCCCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1 104148338 LQCKJOZNCYWHPX-UHFFFAOYSA-N 482.664 5.535 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/[C@@H](CC)CCCC 104378982 WMLREYKLSMRNEJ-OAUQLRMZSA-N 453.825 8.914 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118914723 NYPBNWJYMDPZBY-VUIMUARJSA-N 484.768 8.875 30 40 JKEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCC2CCCCC2)S1(=O)=O 224579684 SOPSWTPLNRZQIG-UHFFFAOYSA-N 471.022 5.132 30 40 JKEB C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 257757972 ZDZSFWLPCFRASW-LIHJZYAESA-N 480.601 5.788 30 40 JKEB biogenic Cc1cccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccccc2OCc2ccccc2C#N)c1 408570265 KPRSMZSRAUHDJC-VWLOTQADSA-N 485.569 5.445 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)S2)c(C)c1 408723823 RUDFLADXBWIRNF-FSJBWODESA-N 483.420 7.081 30 40 JKEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c1C#N 408751054 VULOFBRZBJTVAU-UHFFFAOYSA-N 459.600 5.303 30 40 JKEB CC(C)(C)c1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(C(C)(C)C)c1O 408753883 RJLIKGOPKJFLCF-YBFXNURJSA-N 488.009 6.440 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(F)c4)c3C)S2)cc(C)c1Br 408760681 CYWCYTJNLABLEM-NHDPSOOVSA-N 498.421 6.504 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3cc(Cl)ccc3C)c2C)ccc1I 408770794 AABAIGYZXQEIOU-WYMPLXKRSA-N 462.762 6.720 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(Cl)c1OCc1ccc(Cl)cc1 408816969 MNEJKVBDRWNYIN-UHFFFAOYSA-N 468.384 6.366 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(Cl)c3)S2)cc1 408891358 PFNZVMBTABDIAS-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Br)cc3)C(=O)N2CCc2ccccc2)cc1 408909743 DUXPDVMPBWLXJA-ACWMPWAISA-N 477.427 6.604 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc1OCC 408913407 QPVQNASPZWROIQ-GZFRWTSMSA-N 482.602 5.348 30 40 JKEB CCn1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)c2ccccc21 408915356 XTCUPOBVIRCFHJ-GIEPNVOJSA-N 451.595 6.774 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(OCC)c3)S2)cc1 408955244 WPLWIYKZWYTMRQ-PCLIKHOPSA-N 492.572 6.094 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 408995418 COAWTOANJVQTLL-ZHZULCJRSA-N 462.483 5.398 30 40 JKEB FC(F)(F)COc1c(Cl)cc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409036356 VUBOTBXVZNDLAU-SOWFKZHZSA-N 455.079 5.648 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409038737 AWYUDYJSXDFIME-AFUMVMLFSA-N 498.333 5.524 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409040918 ZAJUQDRAMMSLIQ-UHFFFAOYSA-N 482.577 5.405 30 40 JKEB C=CCOc1cccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c1 409177223 DZKVCYDIAJFMCU-PMERELPUSA-N 460.577 6.926 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(F)cc1 409208505 CPYPBKJXVYEDBB-UVHMKAGCSA-N 476.773 7.278 30 40 JKEB CCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccc(F)cc1 409247223 CNFSJZQQULTPMP-VBJFXANNSA-N 455.555 5.067 30 40 JKEB CC1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)CC1 409272437 GSYWBSPIYZBFBJ-DVQSINOTSA-N 464.635 6.666 30 40 JKEB Cc1cc(C)c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)c1 409274149 BTYLCTCEFXUHMU-UHFFFAOYSA-N 486.369 6.380 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409278398 DMXMBXHZMRYBCV-UHFFFAOYSA-N 499.796 5.419 30 40 JKEB CC(=O)Nc1ccc(/N=C/C2=C(c3cccs3)Oc3ccccc3[C@H]2c2ccc(C)cc2)cc1 971279 BWVFFDWWPQUMQT-BVRUBFALSA-N 464.590 7.353 30 40 JKEB CCCCOP(=O)(OCCCC)[C@]1(NS(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21 2276009 YTKZIUFDINVYGN-XMMPIXPASA-N 491.546 5.397 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccccc2C)C1=O 2308113 GEXUWVDTFAUNLZ-KVZWLNNISA-N 458.425 5.782 30 40 JKEB Cc1ccccc1-c1nc2cc(/N=C/c3cc(I)ccc3O)ccc2o1 3113243 AHLGKDKDGDXJSH-FSJBWODESA-N 454.267 5.864 30 40 JKEB CCOc1ccc(-c2nnc(S)n2/N=C/c2ccc(-c3ccccc3Br)o2)cc1 3337173 IQYHTVZRWDBUKD-YDZHTSKRSA-N 469.364 5.537 30 40 JKEB CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 8432516 JOKLTBFCQNKXMC-MHZLTWQESA-N 460.618 6.665 30 40 JKEB CCc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccc(OC)cc2)c1C#N 8441450 RICVJWDSDTYXDN-UHFFFAOYSA-N 493.632 6.898 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1O 8452972 GTYUYRGLSYTSDA-QPRIWKSWSA-N 467.772 5.441 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(Br)cc2)nc(-c2ccccc2)c2c1CCCC2 8768995 ACSAJXQQILEWAS-UHFFFAOYSA-N 478.415 5.992 30 40 JKEB CCCC/N=C1\S/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)N1CCCC 8821663 YLJRUDVIBSRWCC-NMRWETQTSA-N 487.065 6.800 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(-c2ccc(I)cc2)o1 8935027 WNSSQGRQBYDXMX-LDADJPATSA-N 472.307 5.443 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1 9007539 OARUHYCSIWXUBA-OAQYLSRUSA-N 460.942 6.041 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 9007628 BRUWCAVRXSXJQE-QHCPKHFHSA-N 488.634 6.881 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1 9271331 JVGYVGFDYVCVBG-OAQYLSRUSA-N 494.931 5.880 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 9359422 HGKSAOFIQSMGSB-MHZLTWQESA-N 491.547 5.143 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1 9846412 WAZNIIHWPHYARI-YRUIYKTESA-N 497.979 5.648 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 14133322 DIMHRQBQQRMLSS-UHFFFAOYSA-N 491.642 5.514 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)S2)cc1 16691450 NSCWQWCRAJBYJI-KOEQRZSOSA-N 473.642 6.682 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)cc1 16701023 SBCGIKXBKJUUOT-DEOSSOPVSA-N 468.663 5.927 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc4ccccc4c3)N(c3ccccc3)C1=O)S2 17282367 ZGRGHEQUVBNRFI-BZUZNSEFSA-N 495.629 7.027 30 40 JKEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccc(OCC)cc2)cc1 18245900 HBGODBLWTIDUFW-MLNTVTBVSA-N 489.597 5.649 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Cl)c1 20219201 IEIUTWLWWOGWFQ-QHCPKHFHSA-N 496.991 5.405 30 40 JKEB COCc1cc(C)nc(N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)c1C#N 27519357 PVDTUDOXRURROG-KKMKTNMSSA-N 455.345 5.740 30 40 JKEB CCCCc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1 32984475 SADMILRNQTWZTG-UHFFFAOYSA-N 477.582 5.696 30 40 JKEB COc1ccc(C(=O)C2=CN(c3ccc(C)c(Cl)c3)c3ccccc3S2(=O)=O)cc1OC 32984499 SKVGQHJKMMWKJK-UHFFFAOYSA-N 469.946 5.315 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)c1 59483344 PNDUYFFKJNXEGQ-OGLMXYFKSA-N 497.601 7.542 30 40 JKEB CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 100071955 AIKBNQWTXHLPDH-RUZDIDTESA-N 466.578 5.416 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccccc3)cc2s1)Nc1cccc(C(F)(F)F)c1 100407979 ULTGNQOTGHGIBB-UVHMKAGCSA-N 471.529 6.797 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cc(Br)ccc1O 100415011 GFKORFVSFDTMHO-LJQANCHMSA-N 450.332 5.092 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccs3)cc2)c1 102689604 XGEGJSUUADXEMQ-CZNAVJSXSA-N 496.588 5.652 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 102771392 VJDAGIGMGJIMDN-YMMFOPJESA-N 482.561 5.554 30 40 JKEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 107646589 MIRCCCTVEATOAD-AWEZNQCLSA-N 475.401 5.237 30 40 JKEB N#CC1(c2ccc(NC(=O)c3ccc4c(c3)CCCN4S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 225863542 BKBSFEXTNMLLBE-UHFFFAOYSA-N 492.000 5.289 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3c(OCc4ccc(F)cc4)ccc4ccccc34)S2)cc1 408529859 HTFGGIIZLVBYSR-QQXSKIMKSA-N 468.553 6.758 30 40 JKEB C=CCOc1c(Br)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1OC 408631706 ATCHABQRQQDJGL-BOPFTXTBSA-N 462.321 5.382 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(Cl)cc2Cl)c1 408702531 IINMBDYFSDWPFY-NRFANRHFSA-N 478.372 5.395 30 40 JKEB Fc1ccc(COc2ccc(/C=N/Nc3ccc4ccccc4n3)cc2Br)cc1 408738127 PAUKFWLQAKPGKB-VULFUBBASA-N 450.311 6.161 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(F)cc1 408813084 DXDRNYOAGLTOOD-WQRHYEAKSA-N 462.340 5.562 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 408882041 NHQLATRTVUKYDF-BHGWPJFGSA-N 491.287 5.843 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(CC)C1=O 408914198 WBZSBMWIEGNJFQ-BVGVAWRYSA-N 460.555 5.649 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccccc3OCc3cccc(F)c3)cc1)N2 408938623 LHHZDMLPQGRWMD-FEHZXGKMSA-N 488.606 8.290 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(F)c1 408944181 TYALYFFEWOQHLR-MYKKPKGFSA-N 474.832 5.329 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)S2)cc1 408950530 GCQYKBJFZLUFKW-YZSQISJMSA-N 467.594 6.288 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1cccc(F)c1 408960648 NLKDODCBFPMCQD-RXVMHUJQSA-N 462.502 5.337 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)ccc1OCC(=O)O 408974463 ZKYPFYUUIZNARR-LQKURTRISA-N 492.597 5.882 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 408978535 IYUAZFARZXCEHU-UHFFFAOYSA-N 480.524 6.064 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccccc5s4)o3)S2)cc1[N+](=O)[O-] 408992552 SIULBINPQAZEKT-WQRHYEAKSA-N 494.579 6.149 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1F 409212370 QOLHBARYYHIZRI-OCSSWDANSA-N 461.920 7.610 30 40 JKEB COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)O)c2C)SC1=Nc1ccccc1 409212911 SECZHIXIBKCSLE-MLSYBWHESA-N 475.570 5.043 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OC(C)=O 409285327 NIFKRQOMPNQPCO-UHFFFAOYSA-N 497.507 5.025 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl 409292604 HMDMMSLPJKCPFA-UHFFFAOYSA-N 490.346 6.564 30 40 JKEB Cc1ccc(COc2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)cc2Cl)cc1 409297551 WZILSQYOGDBJKK-UHFFFAOYSA-N 496.792 5.890 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2)o1 409307439 URCUJVXSARXYEY-UHFFFAOYSA-N 450.336 5.599 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(Br)cc1 1531162075 YGRKUWZQXOCGGV-JJFYIABZSA-N 463.173 5.101 30 40 JKEB CCOc1ccc(C2=C(C=NCCc3c[nH]c4ccccc34)[C@@H](c3ccccc3)c3ccccc3O2)cc1 2040465007 RQQDUZXTKLMGQJ-XIFFEERXSA-N 498.626 7.816 30 40 JKEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Br)C1=C(CC(C)(C)CC1=O)N2 937287 XKAKTMRXIOCMKN-PXAZEXFGSA-N 488.451 5.624 30 40 JKEB COc1c(Cl)cc(Cl)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 2189056 JAKCLULGMWHYJG-DEOSSOPVSA-N 452.381 7.465 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1 2190919 XZIFMZBKNHGSCB-QRQCRPRQSA-N 459.658 5.468 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1C 2656092 TTYXGZHACGWCBG-UHFFFAOYSA-N 458.945 6.199 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1O 3113753 YYNJOPPDHFKCNE-KIBLKLHPSA-N 492.156 7.029 30 40 JKEB Cc1c(Cl)c(C)c(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c(O)c1Br 3114155 LJUWONOAQHFOEJ-KIBLKLHPSA-N 471.738 6.689 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nc2sc(C)c(C)c2c1=O 3290478 JKLRSZSFQXXOKT-JOCHJYFZSA-N 491.638 5.742 30 40 JKEB N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 3375652 FPGMOZNUJLNENR-CCEZHUSRSA-N 488.503 5.352 30 40 JKEB NC(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N/OC(=O)NC(Cl)=C(Cl)Cl 4277455 LSCMGXNHNNJXME-OWOJBTEDSA-N 470.584 5.579 30 40 JKEB Brc1ccc(COc2ccc(/C=N/Nc3ccccc3)cc2)c(Br)c1 9259278 MKJQORNNDAEETC-YDZHTSKRSA-N 460.169 6.237 30 40 JKEB C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C(C)(C)C)CC4 9335034 XZFVDWCTHXHUHA-SFHVURJKSA-N 478.687 5.973 30 40 JKEB Cn1cc(/C=C2/Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c2ccccc21 9422807 OVYHJOXLXGQDLL-WYMPLXKRSA-N 460.327 6.136 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9464724 JIEQJLLUVKAKKN-AREMUKBSSA-N 485.536 5.025 30 40 JKEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 12526503 WCVNFEBGKQLNEM-UHFFFAOYSA-N 494.617 5.354 30 40 JKEB CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 12559470 KTGUSTNFHWNZRZ-XAYXJRQQSA-N 468.340 6.169 30 40 JKEB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 12600557 CPMATKLNUCDMGV-VCOUNFBDSA-N 451.588 5.870 30 40 JKEB Cc1cc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n2c(nc3ccccc32)c1C#N 13146408 IARPXFORNPHEBQ-UHFFFAOYSA-N 475.788 6.359 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/c3ccc(O)cc3)c3ccccc32)cc1 15133778 PJEHYLWIUTWMAH-DJQZHZENSA-N 484.555 5.654 30 40 JKEB C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccccc3C(=O)OCC)c2c1 15880508 MLXUNNRAETURSH-UHFFFAOYSA-N 485.536 6.492 30 40 JKEB biogenic CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c(Cl)c1 16577895 GBLLBCAKSMDVCC-UHFFFAOYSA-N 471.981 5.206 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccncc2)cc1 16735033 YOMZWZSMIRASDT-RUZDIDTESA-N 474.532 5.568 30 40 JKEB O=C(Nc1sc(N/N=C/C=C/c2ccccc2)nc1-c1ccccc1)c1ccc(Cl)cc1 16751503 VSTSNZRDOIMBIT-MPCPQKGKSA-N 458.974 6.827 30 40 JKEB COc1cc2c(c(OC)c1)[C@@H](c1cccnc1)C1=C(C[C@@H](c3ccc(OC)c(OC)c3)CC1=O)N2 18199773 NOQHFWPUGDTGQQ-DWXRJYCRSA-N 472.541 5.074 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccco1 19923319 WWZAQSUSFQPWJI-DEOSSOPVSA-N 452.595 5.459 30 40 JKEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 20111953 MURVJQSDIIPTEC-VNCCEPCVSA-N 479.661 6.721 30 40 JKEB biogenic CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Sc1ccccc1C#N 33000668 GCFVVEATDDRLGQ-UHFFFAOYSA-N 483.515 5.829 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Br)ccc1OCc1ccccc1F 59418036 ANLDXBVBUQSMRW-FYJGNVAPSA-N 483.362 6.059 30 40 JKEB COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(O)c([N+](=O)[O-])c4)cc3s2)cc1 59483395 MAUARIQDUFKKQF-WYMPLXKRSA-N 494.554 5.400 30 40 JKEB CCCCCCCCCC[C@@](CCCCCCC)(CCCCCCCC)CCCCCCCCC 82003351 FEIFRHBKEQKLTC-DHUJRADRSA-N 492.961 13.755 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)cc1 83309943 SWUJVPNXLQLJOB-BKUYFWCQSA-N 466.404 6.057 30 40 JKEB C[C@H]1CCc2cc(F)cc3c2[C@H]1C(=O)C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)=C3O 100968114 PEKRLYBKGACEOS-UDFDBXRZSA-N 491.534 5.643 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 102057021 DCBVXPWYYSXNTH-UHFFFAOYSA-N 469.172 5.542 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102927073 SHHNHUMGWBIWID-JBCNATCCSA-N 494.931 5.724 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102929171 XQQKQUCYVJVOKU-PGVNHDJNSA-N 460.580 5.909 30 40 JKEB O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1 102970466 IDHYMDULYUVMQY-INKHBPHZSA-N 491.900 6.824 30 40 JKEB Cc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)cc1C 408576126 XJHJLXYAXZXVKD-AREMUKBSSA-N 499.596 5.753 30 40 JKEB CCCCCCCCOc1ccc(C(=O)Nc2ccccc2I)cc1 408587074 PVHAFRYZKDUBRP-UHFFFAOYSA-N 451.348 6.283 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cc(Cl)ccc2Cl)o1 408600568 DLTCNXAABSXIRI-UHFFFAOYSA-N 485.407 7.654 30 40 JKEB O=C(O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 408842817 BUCSRVNGPLBZNL-ZHUSSGSBSA-N 464.930 5.612 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cc(Br)cc(Br)c3O)C(=O)N2C)cc1 408907058 LIIQWKAZUBDLCR-NUFACVACSA-N 482.197 5.459 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N2C(C)C)cc1 408914095 SPKSPORVQCPTMJ-KIRHYLPUSA-N 471.409 7.574 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1ccc(F)cc1 408932577 XQALGWQPXRKTQG-LQKURTRISA-N 499.380 5.763 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1[N+](=O)[O-] 408971439 OLEKYUIVXDDVFK-WGOQTCKBSA-N 463.559 6.327 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)S2)cc1Cl 408986593 QZCLDUXGMJKMCR-NDENLUEZSA-N 457.039 6.841 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cc4c(cc3Cl)OCO4)c2C(=O)NCc2ccco2)C1 409080504 DXCZUEREBIMCBE-VPQBIHQDSA-N 499.032 6.555 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1 409083897 LUAACYDPVOCETB-MOSHPQCFSA-N 478.298 5.071 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OCc1ccccc1Cl 409091907 SYTQPFYUOGNZFO-UYRXBGFRSA-N 468.734 6.026 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 409093791 BPLQVQSEUHLPDP-VULFUBBASA-N 477.318 5.931 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409100531 UIRSNCYHLCJFBT-HYARGMPZSA-N 465.958 6.303 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCc1ccccc1F 409245110 NOGDRCGARWPIIU-VOEQRCGISA-N 494.563 6.566 30 40 JKEB COC(=O)[C@@H](C)n1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409290577 MIJUXOMYVQCVRI-GOSISDBHSA-N 490.519 5.381 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2C)o1 409313306 BKZBEEMJFLSZBC-UHFFFAOYSA-N 498.808 6.606 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccc(C)cc2)o1 409316393 YRWGUWOFKVIUGN-UHFFFAOYSA-N 496.430 6.436 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)o1 409323486 PEJOGIWUHFHRFZ-UHFFFAOYSA-N 471.399 5.528 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1 409358819 GXXBNBAUWATFMW-UHFFFAOYSA-N 488.476 5.943 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl 409369545 CRSMHXRRNIDXFL-WKIKZPBSSA-N 473.356 5.879 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(O)ccc2ccccc12 1531285218 HKYAZKCSCMKDPS-XHCMJAMOSA-N 450.336 5.414 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)nnc1-c1ccccc1 949834 UWDDRDIPSCXUAK-UHFFFAOYSA-N 496.061 5.871 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1Cl)C(=O)C[C@H]2c1ccsc1 1079888 TZMLDSODZWSZFP-AWEZNQCLSA-N 464.812 6.328 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3Br)NC2=O)cc1 1866048 YEPNJTMDRMICHL-OQKWZONESA-N 487.463 7.080 30 40 JKEB O=C1C2=C(Nc3nn(-c4ccccc4)c(O)c3[C@@H]2c2ccc(Cl)cc2Cl)c2ccccc21 2201660 KZVZRYZYELLRCE-LJQANCHMSA-N 460.320 6.050 30 40 JKEB C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)CC[C@@H](C(C)(C)C)C3 2357244 AUCQKZWWKSCEFH-OAHLLOKOSA-N 498.747 6.377 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 4126046 CQDMDIVZDVMDOP-RUZDIDTESA-N 456.542 5.266 30 40 JKEB COc1ccc(/C=N/Nc2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1OC 8434885 SHQNDWJMGGWIRX-CVKSISIWSA-N 462.347 6.128 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(C)cc3)s2)c(OC)c1 8867504 IKOUOBCRMBNVKR-LQKURTRISA-N 486.597 6.142 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)NC1CCCCC1)c1ccccc1N2 9264287 YYHCMWNXOURPBK-PBBNMVCDSA-N 481.596 6.696 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(Nc1nc2ccccc2s1)C(F)(F)F 9282040 OSMFHVVDYDTGKM-HSZRJFAPSA-N 486.519 5.090 30 40 JKEB O=C(Oc1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1)c1ccccc1 9850667 IPSJCNKJXWILFY-NDEPHWFRSA-N 461.542 6.772 30 40 JKEB N#CCC(=O)Nc1ccc(C(=O)O[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 9882236 GIFKIOIUPZOSPT-JOCHJYFZSA-N 481.430 5.094 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9994171 CTHZKINMUQLZBH-SANMLTNESA-N 484.552 5.132 30 40 JKEB CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1OC 12194649 ARCLZFGZVLFBAZ-BYEYKRMRSA-N 467.635 5.381 30 40 JKEB Cc1cc(C)c(C(=O)Nc2ccccc2C)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 12276373 HUQJMHBOXHZPQX-UHFFFAOYSA-N 490.654 5.802 30 40 JKEB C=CCc1ccc(OC[C@H](O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c(OC)c1 12558234 JXCDDUHIFGEVQR-NRFANRHFSA-N 477.586 5.105 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCc4ccccc4)c(Br)c3)S2)cc1 13880949 YDCLBCLEJJMKGN-HYARGMPZSA-N 495.398 5.928 30 40 JKEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14091825 NLEQRZBDHFLFLK-UHFFFAOYSA-N 463.390 5.101 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)c(C)c2)c1O 16688204 QFHZWONFKPKXDV-MZJWZYIUSA-N 478.342 6.386 30 40 JKEB COc1ccc(CN/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC 20195795 CWMDIJCZLOJGQJ-CCVNUDIWSA-N 475.372 5.722 30 40 JKEB N#Cc1c(NC2CCCCC2)nc(NCCc2ccccc2)c2c1CCN(Cc1ccccc1)C2 20791038 BUQRJGIPPDODNQ-UHFFFAOYSA-N 465.645 5.911 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)c2c1 35164904 RXMZHOMAKRQSMC-MUUNZHRXSA-N 494.591 6.121 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)S/C1=N\c1cccc(C(=O)O)c1 35656829 DFVRRYUTPZZJAS-VEDQWSTJSA-N 472.566 5.896 30 40 JKEB C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12 65336745 CEEKKKKVGBEIOA-UPJGTUFESA-N 486.729 5.605 30 40 JKEB C/C(Nc1ccc(Oc2ccc(N/C(C)=C3\C(=O)C[C@@H]4[C@H]3C4(C)C)cc2)cc1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 70698520 GSPOOWCSWCUDEK-DUYIDOQLSA-N 496.651 7.341 30 40 JKEB biogenic CC(C)c1ccc(-c2c(C#N)c(SCC(=O)c3cc4ccccc4oc3=O)nc3c2CCCC3)cc1 95117485 ZCPSJHQKUAMBHW-UHFFFAOYSA-N 494.616 6.704 30 40 JKEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cc(C)cc(C)c2)cc1 100225009 MBJUXJWZVIWCBY-UHFFFAOYSA-N 497.643 5.472 30 40 JKEB O=C(Nc1ccccc1)C(=N/Nc1ccc(Cl)c(Cl)c1)/N=N/c1ccc(Cl)c(Cl)c1 100391864 NWBMTQGQGQZCTK-BUHLTSIJSA-N 481.170 7.448 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)[C@@H](C)CC)C2=O)cc1 101014825 TVGBEGBNYIJFAJ-WVIDGMCCSA-N 463.665 6.126 30 40 JKEB CCN1/C(=C2/S/C(=N\[C@@H](C)c3ccccc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 101379304 WVESMADMLKJYSQ-NHTSNIITSA-N 498.117 7.466 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 102858066 PIXUHPFZCVWREP-IAMBOQNYSA-N 474.969 6.193 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)cc1 102864005 SGQVGXUISNIKAB-TXTDGAROSA-N 498.623 5.120 30 40 JKEB O=C1/C(=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c2ccccc2N1Cc1ccccc1 102938764 HXXIYQBRDDGFNO-BGABXYSRSA-N 465.475 5.210 30 40 JKEB CCCCCCCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1 103017310 FKRVUFSYZFXXLI-AREMUKBSSA-N 463.662 7.849 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O 257440289 HWKUGNALHCOUQE-QKKZFRLVSA-N 456.711 6.917 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 408692952 ZEQLBUNDSOVOBR-HYARGMPZSA-N 494.975 5.061 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)nc1 408749834 JHIUBEOKOUFWNW-PPDIBHTLSA-N 467.312 6.475 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3c(C)n(C)c4ccccc34)S2)cc(C)c1Br 408766444 QRGGWDFIAHBTQL-ODLFYWEKSA-N 454.393 5.758 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cn(Cc3ccccc3)c3ccccc13)Nc1ccc3ccccc3c12 408816971 WWWIIHPETUAZHI-JGCGQSQUSA-N 454.573 7.516 30 40 JKEB CCCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cccc1OC 408909711 DSAMVALKQHKJBT-GTRXGASASA-N 486.637 6.639 30 40 JKEB C/N=C1/S/C(=C/c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)C(=O)N1C 408929862 PAZOODXZCBMBBC-ASAQIREPSA-N 478.599 5.685 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408934450 ATRWXNFRGYYIQZ-NDPAQZPKSA-N 458.605 8.124 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408988720 JBEDIFCMDWIXPP-YUMHPJSZSA-N 486.637 6.790 30 40 JKEB C=CCOc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@@H](C(C)(C)C)C2 409077075 CZYOVLAJLFDBPF-MVTUMNDISA-N 476.642 6.738 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Cl 409093803 ADKZPNWDTNRQEX-SSDVNMTOSA-N 496.325 5.676 30 40 JKEB CCOc1ccc(/N=C2/S[C@H](Cc3cc(Br)ccc3OCC)C(=O)N2CC)cc1 409146580 UMDAAPGAWFOPMA-ATGHGOICSA-N 477.424 5.441 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2O)S/C1=N/c1ccc(F)cc1 409229409 OOXUSUCCGSNOOX-XJNHDJJHSA-N 455.736 5.571 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1ccccn1 409232008 NGGJKMWKMKNLAB-LPRHKUKJSA-N 464.594 6.293 30 40 JKEB C=CCOc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1OC 409279646 JHCHQVXZDCVKPM-UHFFFAOYSA-N 485.927 5.919 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OC(C)C 409284801 RTKPKZOFVUJNDK-UHFFFAOYSA-N 493.563 6.216 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccccc2Cl)cc1 409299488 QMJUIPLGMSMJTK-UHFFFAOYSA-N 471.988 6.559 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409303031 FUCGKBDDMZXPRD-CQSZACIVSA-N 476.802 5.995 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409305357 MREFKQNWIZURJT-UHFFFAOYSA-N 474.860 5.262 30 40 JKEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccc(Cl)cc1 409404257 OXUKUEXVWNOWPB-UHFFFAOYSA-N 495.966 6.187 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)CC 1531382750 KDYCDADDRVXVIB-OJPXDDBDSA-N 475.976 6.175 30 40 JKEB O=C(O)c1ccc(COc2cccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2)cc1 1531383614 OIOZTHWVFPQFAK-UXHLAJHPSA-N 475.504 5.223 30 40 JKEB CCC(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 1071930 NYVRKRFSIBGNHU-UHFFFAOYSA-N 452.547 5.411 30 40 JKEB CC(CO)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 2295375 SEIYRZPTGWLSDY-VWMFKWRDSA-N 479.624 5.106 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccccc2OC(F)(F)[C@@H](F)C(F)(F)F)c1 3162230 CEAPJSLQWFARNY-SXVGPLIPSA-N 487.150 5.686 30 40 JKEB C=CCn1c(SCc2c(C(=O)OCC)sc(N)c2C#N)nnc1-c1ccc(Cl)cc1Cl 3326368 NHJNBDXHPHUXJA-UHFFFAOYSA-N 494.429 5.422 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1 3477997 XUFCZLNTHYXOEK-UHFFFAOYSA-N 477.582 5.033 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc(Cl)c3)N(C3CCCCC3)C2=O)Sc2ccccc21 4108367 ZYOLRYIDOMGFKO-JXAXBCJLSA-N 456.036 6.647 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OS(=O)(=O)c3ccc(C)cc3)C[C@]12C 4416784 XWLTUIUSPNSXEX-CPMWYVDYSA-N 484.658 5.416 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)Nc1nc2ccccc2s1 8934635 LXSXWEAXVFHTAZ-UHFFFAOYSA-N 490.660 6.751 30 40 JKEB O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 8991318 OFYGNXKENMHXEJ-JMIUGGIZSA-N 465.285 5.516 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 9041785 VMRGRZISMHMMJA-HXUWFJFHSA-N 478.551 5.158 30 40 JKEB COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c(OC)c1OC 9246762 QFERXTTZTIKPGK-AREMUKBSSA-N 484.552 5.529 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC 9370783 DFZLQTUEBVNPIV-QHCPKHFHSA-N 463.917 5.449 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9463639 LIMMJBLHJRCYDY-UZTOHYMASA-N 498.579 5.362 30 40 JKEB CC[C@H](c1nnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1Cc1ccccc1)N(C)C 9672624 ZEXUGPROHFBCOV-QADUPLGGSA-N 489.689 5.312 30 40 JKEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 9846474 IDKPJURAGJFTSA-WEBDSESRSA-N 487.625 5.515 30 40 JKEB CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1 9850774 JZUGBIIGQBTOHR-LQUAGZSJSA-N 483.590 5.446 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(F)cc23)sc2c1CCCC2 12486762 AKCCMDMLKINFIQ-UHFFFAOYSA-N 474.586 5.979 30 40 JKEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1 12574565 VYPXWTVSSRQWNS-OGLMXYFKSA-N 456.550 5.479 30 40 JKEB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CCCCC1)C2 12659209 CAFLOWWGYFEBFJ-DIZWKQQNSA-N 474.706 5.503 30 40 JKEB CC(C)(C)c1cc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O 13617728 PKJACNDEBGTAPJ-GZZLJNBRSA-N 483.700 6.728 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 18137808 NFFVKYRXNAKUMF-RUZDIDTESA-N 471.428 7.327 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCCCC)c1 18250066 WMDXJCIHSAHGSX-PMERELPUSA-N 488.672 7.589 30 40 JKEB C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1c2ccccc2cc2ccccc12 19682282 DHQHXUJIQCFBIF-STKMKYKTSA-N 453.589 6.715 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 19938348 MVVYXORGMQAXNV-AREMUKBSSA-N 478.633 5.258 30 40 JKEB CC(C)c1cc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc(C(C)C)c1O 26787096 SKTHPLFETISUOJ-UHFFFAOYSA-N 471.022 6.540 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(C(=O)OC)cc4)c3C)C2=O)c2ccccc21 28182544 JOBCAJKCNVJEHO-YSMPRRRNSA-N 467.521 5.951 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc(Br)ccc1O 38173181 UPLOPNAEAPGGID-UHFFFAOYSA-N 497.777 5.123 30 40 JKEB C=CCN1C(=O)/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)SC1=S 59176053 ULLOWLJAXIJRPC-RGVLZGJSSA-N 459.423 6.384 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)ccc2s1 72230168 QBCRVWWUIDCVAO-WGOQTCKBSA-N 456.015 5.418 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(N(CC)CC)cc3OC)C(=O)N2CC)cc1 96936303 WEIKIKDSIGUYGJ-IVCURSBOSA-N 453.608 5.564 30 40 JKEB COc1ccc(C(=O)/C(=N/Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 100338243 MZEJAAMTXWFYAK-DAFNUICNSA-N 463.342 5.084 30 40 JKEB CCN(CC)CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 100604191 GRWCSHLMMBJFNK-DBSKITMISA-N 488.997 5.203 30 40 JKEB C=C(C)C/N=c1/scc(-c2ccco2)n1/N=C/c1cc(Br)cc(Br)c1O 103460939 MBIXMDXRVHWMEO-VJMGWPPVSA-N 497.212 5.399 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/C)N(C)c1ccc(OC)cc1 104187894 OFNAJUMESZDORL-PNHLSOANSA-N 481.747 6.866 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)ccc1O 108043198 ZDZUAGLJHPIZLX-LFKZPAMNSA-N 471.365 6.516 30 40 JKEB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/N=C/c3cc(Br)ccc3O)CC[C@@H]12 118918977 HRXCHYCHNSDAKH-PWIXZNFVSA-N 458.484 7.375 30 40 JKEB biogenic C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OCC)c1OCc1ccccc1Cl 408595228 LLMOLEXLTTUIGY-OCSSWDANSA-N 460.961 6.469 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccc(SC)cc3)cc2)c1 408702165 KJWCSANWRCAGFJ-UHFFFAOYSA-N 482.627 5.441 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O 408722101 DPFYGBNTROMARB-VULFUBBASA-N 459.527 6.467 30 40 JKEB O=S(=O)(c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1)N1CCc2ccccc2C1 408730147 NYQXDJPBNGWJOG-AJBULDERSA-N 476.601 6.491 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 408736937 DUXUAAMWPFCUSS-AJBULDERSA-N 463.968 7.522 30 40 JKEB COc1cc(Cl)cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1O 408766145 ZSFAEJFZTCOSNB-CHHVJCJISA-N 467.772 5.325 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)S/C(=N/c2ccccc2)N1C1CCCCC1 408840555 GTDFRSKQMQOLNQ-WFFFFOTMSA-N 491.544 6.931 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@H]4C)C3=O)c2C)cc1C 408873257 RRGGIZBORPNCCM-MEIZBSLOSA-N 497.708 7.894 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)S/C1=N\c1ccccc1 408882499 NITWNPOJPWPXNP-POSGLNSPSA-N 476.645 8.176 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1cccc2ccccc12 408886185 DZFCZPUSMXJECS-OGLMXYFKSA-N 495.000 5.783 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1CC 408930294 VAOJOMQOJHRONF-GXBBLNCVSA-N 497.817 6.133 30 40 JKEB O=C(O)c1ccc(COc2ccc(Br)cc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931201 IJSFDMZAOHZXCN-JVWAILMASA-N 495.373 5.314 30 40 JKEB C1=C[C@@H]2c3ccccc3N[C@@H](c3ccc(/N=C/c4ccccc4OCc4ccccc4)cc3)[C@H]2C1 408938103 KJOFDDWMYBEJDP-RJAWBXRFSA-N 456.589 7.843 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(C)C2=O)c1C 408967586 RCOQUHQDWWKLLQ-VRXUDNSFSA-N 459.571 5.589 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(N(C)C)cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408977845 YKJCNBRCKUFBOY-WGOQTCKBSA-N 457.559 6.206 30 40 JKEB FC(F)(F)COc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409041402 VQGHWXBJBVKUFI-FZZGJVLGSA-N 465.085 5.104 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc(OCC#N)c3)c2C(=O)NCc2ccco2)C1 409086709 WJMFPZZEELVVHB-OPLXADLCSA-N 475.614 6.075 30 40 JKEB C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OCc1cccc2ccccc12 409114483 JYKONUMYKOGEHL-UHFFFAOYSA-N 451.610 7.775 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c2C)C1=O 409128123 RQQAFQRCEHCQSM-ZMOGYAJESA-N 496.394 6.059 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1Cl 409203930 ZEXRVAFFLKVYFM-KBKYJPHKSA-N 483.620 8.047 30 40 JKEB N#CCOc1ccc(Br)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409290993 OCKPZFFNOVOKTG-UHFFFAOYSA-N 499.324 5.357 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(C4CCCCC4)c3C)cc12 409296622 ITNZKDFZKMRUCS-UHFFFAOYSA-N 494.595 6.624 30 40 JKEB CC[C@@H](C)n1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409308441 YLCPOBWBSGMGNM-GOSISDBHSA-N 494.982 7.271 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cn2)c1C 409313707 CUZJEZFGLPMGLB-MRXNPFEDSA-N 492.421 5.666 30 40 JKEB CCCCCCCCCCCCCCCC(=O)Oc1ccc2c3c(cccc13)C(=O)N(CCC)C2=O 575449248 RAFBTNAUUYSDBF-UHFFFAOYSA-N 493.688 8.233 30 40 JKEB in-vitro COc1ccc(CC[C@@H](C)/N=C2/NCCCCCCOc3ccccc3Oc3ncccc32)cc1 643588222 AJECNSGBIRQWRC-JOCHJYFZSA-N 473.617 6.193 30 40 JKEB FC(F)(F)CNc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 1083811812 SHHCXXWFKKMIER-UHFFFAOYSA-N 473.204 6.143 30 40 JKEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 1531303842 UNWSGJAXGWUCDC-JVWAILMASA-N 498.421 5.520 30 40 JKEB C=CCOc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531319202 GABBACMLKLMIJU-KIQCMGJBSA-N 485.338 5.028 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383183 CNEBTVWXQWPKNC-KCSSXMTESA-N 490.950 6.050 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2253048 NLFVHDHALZQHHM-LJQANCHMSA-N 471.626 5.584 30 40 JKEB Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(Cl)c(Cl)c2)n1 2328531 LJNVTXJMGJWQJQ-UHFFFAOYSA-N 498.201 6.628 30 40 JKEB N#Cc1c(NC(=O)c2cccc(COc3cccc(Br)c3)c2)sc2c1CCCC2 2792626 ZGRQNQRWFDNZEN-UHFFFAOYSA-N 467.388 6.092 30 40 JKEB Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4c(C)cccc4o3)cc2)c(O)c1Br 3114191 DJTAVIJKIQWKDE-KBKYJPHKSA-N 469.766 7.292 30 40 JKEB N#Cc1c(NC(=O)c2ccccc2Br)n(Cc2ccccc2)c2nc3ccccc3nc12 3205300 SMCFTGFSBAXAON-UHFFFAOYSA-N 482.341 5.519 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc(F)c4)nc(O)c32)cc1 4793448 DRSFEPIAAUWXOR-OAQYLSRUSA-N 475.589 6.123 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCc3ccccc3Cl)n2)cc1 6246094 GZPKUTRXTZQGPG-UHFFFAOYSA-N 461.417 8.195 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(Br)cc2)C2=C(C[C@H](C)CC2=O)N1 6281007 VZCRFAARRUSFBF-FPTDNZKUSA-N 466.379 5.005 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc(-c2ccccc2)c1-c1ccccc1 8857046 DKSJXLCPAWNPFL-UHFFFAOYSA-N 451.422 8.002 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)N1CC 8916226 SHFIPLCQKMELSG-CXDOZEDNSA-N 479.387 5.011 30 40 JKEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 8921167 QNIIMUJJKMATJQ-NXLSWJSLSA-N 460.574 5.104 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1 9008604 REOWIRPVWABFKO-HXUWFJFHSA-N 496.997 6.193 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(Cl)cc1 9255659 GNGSZWYVCZWBMO-UHFFFAOYSA-N 472.039 5.551 30 40 JKEB COc1ccccc1[C@@H]1C2=C(C[C@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)c1ccco1 9264320 CADYGYWEDFRXBC-XDBZFTIUSA-N 480.520 6.096 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 9271874 VYMMGQCEKJUHGU-XMMPIXPASA-N 477.582 5.250 30 40 JKEB O=C(C[C@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O)c1ccc(F)cc1 9283068 JNDSOHVPPDYEMN-JSPCPOQUSA-N 470.529 5.169 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9487446 SOEVTSZJMYGCBD-HXUWFJFHSA-N 483.307 5.711 30 40 JKEB COc1ccc([C@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 9600971 CSVPCYJRCVRJMK-WGDIFIGCSA-N 465.380 6.982 30 40 JKEB CCOc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 9969244 VRFAPBRQXOXLNR-HZHRSRAPSA-N 468.962 5.225 30 40 JKEB Cc1ccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C)C(=O)Nc2ccccc2C#N)c(C)c1 10994251 RZVHCNIQQGCBCZ-FQEVSTJZSA-N 467.598 5.466 30 40 JKEB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 12416342 OXGDKGOVZXCECR-CJAUYULYSA-N 458.558 5.888 30 40 JKEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1NN=C1CCCCCCC1 12589360 SNNRYOODPWTCTP-UHFFFAOYSA-N 450.948 5.561 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 13040438 VGAOTUKCEOXNRF-ACCUITESSA-N 469.459 6.018 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc3nc(N/N=C/c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1 13597000 JXAZYAMUDYSMOE-IUUQDGFPSA-N 491.060 6.698 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 14133374 DSHQXWDJMYVTLR-UHFFFAOYSA-N 458.587 5.490 30 40 JKEB Cc1c(C2=CCCCC2)c2ccccn2c1/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 15906776 ZCKGMZRSFOLNMV-ORIPQNMZSA-N 454.595 6.431 30 40 JKEB Fc1ccc(/N=c2\scc(-c3ccc(OC(F)F)cc3)n2/N=C/c2c(F)cccc2F)c(F)c1 15980593 LGVPCOMMFCGRLX-VEIRSEQESA-N 493.432 6.489 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)S2)cc1 16161396 LEYNKMOEXRRXQV-WSDLNYQXSA-N 460.628 6.098 30 40 JKEB Cc1ccc([C@@H]2C(/C=N/c3ccccc3Br)=C(c3ccccc3)Oc3ccccc32)cc1 16292237 WJGSYKAYVDBSML-NGUGDGFLSA-N 480.405 8.096 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(F)cc1 18057658 IBOGDIMUYJIEHW-WINIVTDRSA-N 460.936 6.400 30 40 JKEB N#Cc1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc2c1CCCCC2 20533859 BQYXDBIVJRZAHL-UHFFFAOYSA-N 467.550 6.085 30 40 JKEB COc1ccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)cc1OC 28219521 VFLHKYBNEVBHTD-CCVNUDIWSA-N 494.016 6.570 30 40 JKEB COc1ccc(C(=O)[C@H]2[C@H](c3ccc(SC)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN32)cc1 35366093 NZRADQQRTGLGJU-REUBFRLUSA-N 477.589 5.827 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc(Br)ccc1OCc1ccc(F)cc1 83315445 BMRYAMNNOHQTKF-BKUYFWCQSA-N 483.362 6.059 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1nc(N)c(C#N)c(N)c1[C@@H]2c1ccccc1Cl 96336127 BEYOASJZDSKWKS-OAQYLSRUSA-N 484.991 5.393 30 40 JKEB CCCCCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 97951189 YVJQAYZUOGGZIG-UHFFFAOYSA-N 456.681 6.017 30 40 JKEB CCCCCCCOc1ccc(/C=N/c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1 97958187 HIPIKNPHAVCOSE-DFKUXCBWSA-N 472.032 8.293 30 40 JKEB COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3F)/C(=N\c3ccc(F)cc3)S2)cc1 100129117 DDZWCWVEMCGXLL-YEPMHUSLSA-N 495.551 5.176 30 40 JKEB O=C(O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 102141871 REZSQTVQIUBZEA-UHFFFAOYSA-N 452.191 5.205 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C 102725368 CJRCJZXHDUKGAW-YDJIHCHBSA-N 490.581 5.162 30 40 JKEB COCC/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1cccc(C(F)(F)F)c1 102959814 CDBVTSJGLKNYOT-FGMPKADESA-N 490.370 5.489 30 40 JKEB CCCCCCCCCCCC(=O)N(CCOC(=O)c1ccco1)CCOC(=O)c1ccco1 104192863 BNHALOOTRORSMP-UHFFFAOYSA-N 475.582 5.636 30 40 JKEB CN(C)c1ccc(C2=C(c3ccccc3)C(=O)[C@]3(c4ccccc4)C[C@@]23c2ccc(N(C)C)cc2)cc1 104231886 HJRTVAPZBOOSTE-KKLWWLSJSA-N 484.643 6.592 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cccc(C)c1 138641773 VSJKYKXDZZWOCA-UHFFFAOYSA-N 466.622 6.650 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nnc(-c2ccc(Cl)cc2)o1 215678676 RTJTXLGSXXTDJF-UHFFFAOYSA-N 472.879 6.635 30 40 JKEB O=C1[C@@H]2[C@H]3c4ccc(cc4)[C@@](/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Cl 253572619 QJTDUTCMNPKQDB-NCLDUQLQSA-N 488.974 6.293 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)N[C@H](C)c1ccccc1 408655488 DBYRONANXGKVJW-HSZRJFAPSA-N 480.649 6.580 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2cccc(C(=O)OC)c2)c1 408689760 ZFUOCCJAIOCCIN-UHFFFAOYSA-N 452.595 6.585 30 40 JKEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408738195 QHYCUXNMTFTUJI-QMPKWXHSSA-N 451.866 5.193 30 40 JKEB N#CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)NCc3ccccc3)cc2s1 408749802 UNTKMCZABKUJIF-UHFFFAOYSA-N 458.568 5.094 30 40 JKEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1)Nc1cc(Cl)ccc1Cl 408759981 PLSXJIGFMLNGJG-MTJSOVHGSA-N 498.391 5.903 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1c(C)cccc1C 408910618 XIKJQMKRSPMQOD-WZNPNLAZSA-N 456.611 6.815 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)o1 408914855 YEHVAXWHSMRQMW-GIEPNVOJSA-N 495.560 6.967 30 40 JKEB COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1cccc2ccccc12 408943886 SQNARUUINPEEMI-VXLYETTFSA-N 452.304 5.506 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)SC1=Nc1ccc(OC)cc1 408966885 NYBDPONIQUTVOB-CIYPEPIYSA-N 487.669 7.024 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cc(C)n(-c2ccc(C(C)(C)C)cc2)c1C 408968754 YQSVILDEWPZVOE-YSMPRRRNSA-N 470.398 7.055 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(Br)o2)sc2c1CCCCCC2 408969288 KVDWBSFNWNONRY-ZVHZXABRSA-N 457.393 6.766 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCc1ccccc1F 409066787 PMEDDZZIWFJUED-ORBVJSQLSA-N 498.274 6.036 30 40 JKEB Cc1cc(O)nc(Sc2ccc(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)o2)n1 409095899 IYXQYHHTGMDAIX-GRPGPLFKSA-N 492.626 6.172 30 40 JKEB COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1 409135514 YURCOEPKVMCEDT-UHFFFAOYSA-N 479.492 5.075 30 40 JKEB Clc1ccccc1COc1c(Cl)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl 409218608 WDLXCLUFNOSIBW-OKCVXOCRSA-N 482.794 8.769 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1cccc2ccccc12 409234917 ARCYMNHMXIRBPW-KOEQRZSOSA-N 470.569 5.849 30 40 JKEB CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409276485 RTPYIIPNANUXDU-QGZVFWFLSA-N 481.980 5.310 30 40 JKEB Cc1ccccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409288337 GHGUJVJNPVVLDL-UHFFFAOYSA-N 458.315 5.763 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N/c3ccc(Br)c(C)c3)c2)cc1C 409375321 JBLKYCWJFCYXFJ-VULFUBBASA-N 451.364 6.142 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1 409407989 WJSDMAREKCKAOP-UHFFFAOYSA-N 476.492 5.433 30 40 JKEB CCOc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382863 QDSJQUKGPJQFBS-CVKSISIWSA-N 478.346 5.116 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1Cl)c1ccccc1 626518 PNRMPTPJCDZIMO-XMMPIXPASA-N 456.929 5.642 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccs2)c1 729668 GFCAWCOILOJCFU-DWXRJYCRSA-N 463.599 5.604 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl 781331 YMFASRWXTDUTSP-YHAMSUFESA-N 499.966 5.421 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 1456284 ZYGXZSCGUCWKMF-SSOJOUAXSA-N 481.614 5.326 30 40 JKEB Cc1cc(-c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)c(C)c2)ccc1/N=C/c1cccc([N+](=O)[O-])c1 2072581 IUYCOVVZRYPLTI-YAGSLNJISA-N 478.508 7.288 30 40 JKEB CCO[C@@]1(C(C)(C)C)C=C(C(C)(C)C)C(=O)c2c1oc1c(C(C)(C)C)cc(C(C)(C)C)cc21 2272839 SJRYJRFFQFNBGD-PMERELPUSA-N 452.679 8.475 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 2624258 VEUMPVQJDSTGOD-UHFFFAOYSA-N 494.407 5.903 30 40 JKEB C=CCn1c(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nnc1-c1cccc(C)c1 2655488 CBZHNSQQXCMXRS-UHFFFAOYSA-N 478.621 6.573 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)c(Br)c(Br)c1O 2744373 SDPNJNYBVAMIQE-ODCIPOBUSA-N 470.186 5.488 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)ccc1Br 3113192 AHTAVEJBZAACRB-YSURURNPSA-N 491.128 7.223 30 40 JKEB CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 3831330 MBWXNTAXLNYFJB-UDCSOKOMSA-N 450.707 9.158 30 40 JKEB endogenous,world Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1C#N 6443302 XHGZTEOAZCJFOG-HXUWFJFHSA-N 498.051 7.677 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8973556 MGKIXJCGVXOGEI-LJQANCHMSA-N 477.523 5.357 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2)cc1 9043966 ZWCVJJDPIYRNLV-HSZRJFAPSA-N 486.549 5.487 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccccc1Cl)OCCCO4 9128685 OSWRRWKRLKIIEW-FQEVSTJZSA-N 461.989 6.141 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1 9235493 NSXYJLKELKQAPQ-OAQYLSRUSA-N 478.957 6.251 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9437304 MWMDJFFFGQZNAY-VWLOTQADSA-N 456.542 5.203 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O 12447690 AMKBJFQNGDZPIJ-QLXKLKPCSA-N 471.513 5.597 30 40 JKEB COC(=O)c1ccccc1Sc1c(/C=N/OCc2ccc(C)cc2)c(-c2ccccc2)nn1C 12954746 LTHDTEWOGGIETF-OGLMXYFKSA-N 471.582 5.884 30 40 JKEB O=c1c(/C=N/CCc2c[nH]c3ccccc23)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 13165465 QBNHFEZKLFFGOF-OGLMXYFKSA-N 463.566 5.585 30 40 JKEB COc1ccc(/C=N/c2ccc(-c3nc4ccc(/N=C/c5ccc(OC)cc5)cc4[nH]3)cc2)cc1 13563471 XFPGEQLUPOYYPK-GFTXTJKWSA-N 460.537 6.748 30 40 JKEB CCOc1ccc(C2=C(/C=N/N3CCCCC3)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 13895306 WJUOGYXBZHCCRF-QVKATGLSSA-N 456.561 6.632 30 40 JKEB C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 14128932 XPQDTDNENYVVIT-CQSZACIVSA-N 469.661 5.069 30 40 JKEB Fc1ccc(COc2c(Cl)cc(Cl)cc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 16401683 HOZQGUXENPLQHZ-RWPZCVJISA-N 459.348 6.299 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2)cc1OC 18164321 RAFBYHAWWPKEAX-MYUZEXMDSA-N 460.961 6.337 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1F 18246044 ZTSSZYJTTVJJKG-ZSUDGOGXSA-N 486.572 5.510 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1c(F)cccc1Cl 18322849 CEXXYICJEKMXLY-MUUNZHRXSA-N 488.990 6.865 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 19892508 YHGSSGIDSMPANO-GZDZOCAYSA-N 489.612 5.716 30 40 JKEB C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1ccc(NC(=O)c2ccc(Cl)s2)cc1 20159584 NMMSHRVXMNESKL-KBKYJPHKSA-N 464.950 5.643 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccccc4OC)ccc3C2=O)c2cc(OC)ccc21 28182560 IEUKXYBCSJTBMZ-WKIKZPBSSA-N 455.510 5.874 30 40 JKEB Cc1ccc(-c2nc(N/N=C\c3cccc(Cl)c3)sc2NC(=O)Cc2ccccc2)cc1 32654875 MUYVBHDBYFCJLL-YUMHPJSZSA-N 460.990 6.399 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4O)c3)nc2c1 38180009 YVIYSQBGLKDVHL-ZKJHFGPLSA-N 483.793 7.880 30 40 JKEB CCCCCCCCCCCC[N+]1(CCNC(=O)c2nc(Cl)ccc2Cl)CCCCC1 68576526 SQUAAOAOHYSTDH-UHFFFAOYSA-O 471.537 7.040 30 40 JKEB CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 97953053 WJDYQOAGXJLBOE-XMMPIXPASA-N 485.632 5.073 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3O)c2-c2ccccc2)cc1 100456568 QFZRCNOTRTVMDJ-TWKHWXDSSA-N 459.505 7.176 30 40 JKEB COc1ccc(OC)c(NC(=O)c2c(/N=C/c3ccc(C)o3)sc3c2CC[C@H](C(C)(C)C)C3)c1 101892699 QJMALFKDIMJETB-PYWPZVNCSA-N 480.630 6.821 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 102543195 LKTWWULQNQMDAU-NPJIAGGLSA-N 457.526 5.246 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102717016 UUGPWMBIDLCMEJ-AYWGPLOBSA-N 499.548 5.702 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(CC)cc2)cc1C 103143763 PROBMEATZMILPP-IUKMQXEJSA-N 465.590 5.195 30 40 JKEB O=C(/N=C1\c2ccccc2CN1c1ccc(I)cc1)Nc1ccc(Cl)cc1 103438559 SEUIJNZKTSASDV-LKUDQCMESA-N 487.728 5.944 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccccc1OC 104364890 RHCKARLHSJYLQZ-RMLRFSFXSA-N 461.760 7.755 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1OCC 214869561 MTIOISYASVFFIN-HZHRSRAPSA-N 479.985 6.693 30 40 JKEB C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@]3(C)[C@@H]2C1 257757981 ZDZSFWLPCFRASW-ZQLOJUCGSA-N 480.601 5.788 30 40 JKEB biogenic O=C(O)c1ccc(Cn2cc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c3ccccc32)o1 408545267 XDUCFYKQISXCQP-RWPZCVJISA-N 497.532 6.791 30 40 JKEB O=C1/C(=C(\O)C(F)(F)F)CCC/C1=C\c1cc(Br)c(O)c(Br)c1 408563227 JRYCYHZHAIBEKP-KXXDCUPXSA-N 456.052 5.428 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1Cl 408702736 PUZPWNGDKZTIIU-HXUWFJFHSA-N 493.343 5.295 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1OCC 408725268 JBLHSJZDAGGVGM-OQJTVLEQSA-N 484.621 7.076 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)c(Cl)c3)NC2=O)c(C)n1-c1ccccc1 408779563 YOJDZOBIYJCTHC-JAIQZWGSSA-N 486.822 6.402 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408867619 LPMOMVKTZZXFMF-UBXRAISJSA-N 470.638 7.421 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4)c(Cl)c3)S2)cc1 408888326 ZDVOZVUIRZVMHN-BKUYFWCQSA-N 485.392 6.473 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1ccc(C)cc1 408908959 BDWULUNOKJORHB-KYNAMCFJSA-N 459.409 6.169 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)C(=O)N2C)cc1 408911409 NKTHQOVTKFMWDV-DMAPRCRCSA-N 455.558 6.371 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1CC 408912134 LZXAEONQVLLQRW-JBXMWWLNSA-N 492.644 7.605 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C1=O 408917105 MSHQQNDLEHHRRJ-VCHYOVAHSA-N 497.197 6.004 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(Br)o3)c(C#N)c2-c2ccc(OC)cc2)cc1 408918676 NQKJOWHBULTRIR-MZJWZYIUSA-N 477.314 6.609 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1CC 408929646 MAEDONUDDZWTHF-VCICBFQVSA-N 495.442 6.493 30 40 JKEB Clc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@H]54)cc3)cc2)cc1 408940257 NRNUREUXEMTPBJ-DGTAYUIYSA-N 491.034 8.496 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccc(Cl)cc1 408962174 WXPXGPRRMSBAOH-NDMCFCFYSA-N 478.957 5.851 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])c(Cl)cc4Cl)o3)S2)cc1 408964904 ILXRUIJRXZVRNG-UFWORHAWSA-N 474.325 6.362 30 40 JKEB COc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1Br 409043832 FNNKSPJMLNUJEM-UHFFFAOYSA-N 495.211 5.263 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OCC)c2)C1=O 409056332 LNMQZFAODFKVAZ-XDHOZWIPSA-N 462.354 5.641 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)S/C1=N\c1cccc(C(=O)O)c1 409062586 XDTRLBQEIYERDB-XHFTXJRRSA-N 477.498 5.485 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(Cl)cc3)c2C(=O)NCc2ccco2)C1 409080374 NJGVVRGKBZKPPX-QWKVUHSCSA-N 455.023 6.826 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O 409100902 VWPYTJCPXQEXMO-LICLKQGHSA-N 465.314 5.703 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(F)c1 409101599 PSTSXVDEMAPFJU-BRJLIKDPSA-N 489.301 5.315 30 40 JKEB CCOC(=O)COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OC 409201379 MIONRCDSRIZHAQ-MAFAOTQISA-N 454.592 5.472 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCC(=O)Nc1ccccc1 409209466 FPQYDBVLHNYSCJ-JFLMPSFJSA-N 481.390 6.233 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=N/c3ccc(C)c(Cl)c3)cc2Cl)cc1 409214064 XLRXVAVEBLJAQL-BRJLIKDPSA-N 468.789 6.782 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc([N+](=O)[O-])cc2Cl)cc1C(C)C 409283841 SCLTWOMCGOSSGH-UHFFFAOYSA-N 490.947 5.948 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2F)c1C 409301348 CBHKHLYTBPQYIT-UHFFFAOYSA-N 467.342 5.150 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409357598 AKGDDQPOPKRNDH-UHFFFAOYSA-N 493.029 5.429 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccc(OC)cc1 409358596 MDNHIGQSSDTEIT-UHFFFAOYSA-N 477.615 5.302 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3ccccc32)o1 409393598 RDJNGXMJKMVGOV-DPNNOFEESA-N 492.619 7.288 30 40 JKEB COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 709701 OAFVNLBGYWRVRI-LBEKAKSKSA-N 486.568 5.701 30 40 JKEB CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)c1C#N 866728 TUPVXPRELFTDSZ-CJNGLKHVSA-N 465.526 5.661 30 40 JKEB CCOc1ccc(-c2cc(C)n3nc(C(=O)Nc4sc5c(c4C#N)CCCC5)cc3n2)cc1 1517080 QTBXLRKAEKLXOO-UHFFFAOYSA-N 457.559 5.168 30 40 JKEB O=c1c2c(nc(N/N=C/c3ccc(Cl)cc3)n1Cc1ccccc1)-c1ccccc1CC21CCCC1 1795418 XIWJLILVMUDRLS-BIZUNTBRSA-N 495.026 6.426 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4O)cc3O)nc2c1 2186630 OJBJMOXAZVGLLL-YSURURNPSA-N 457.711 6.381 30 40 JKEB COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1cc(C)c(Cl)cc1C(C)C 2220144 USCADWDVXNFMHC-RWPZCVJISA-N 482.049 6.680 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3Cl)C2=O)cc1 2240350 CVMFYODUKHRRCP-YVLHZVERSA-N 465.383 5.104 30 40 JKEB CCc1c(C#N)c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2c1C(=O)CC(C)(C)C2 2889277 HQBUMEUESYLZAU-UHFFFAOYSA-N 489.616 6.192 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)c(Cl)c2)c1Sc1ccc(Cl)cc1 3052444 QCPIOWVJWNOCSR-JQAMDZJQSA-N 494.753 7.101 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(c3ccc(F)cc3)C1=O)S2 4106370 ZRAPDXPZQMVBGG-ZGBNMBJQSA-N 491.613 6.443 30 40 JKEB CC[C@@](C#N)(c1ccccc1)c1ccc(/N=[N+](\[O-])c2ccc([C@@](C#N)(CC)c3ccccc3)cc2)cc1 4287934 HROQGZDWKDTDTB-FOOKEOGOSA-N 484.603 8.052 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(=C(Br)Br)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 4748305 VSIFUAIVGXZDEM-ZAFLXNAQSA-N 484.272 6.335 30 40 JKEB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 6089570 YXLLSZWELIMTHA-UHFFFAOYSA-N 493.588 6.195 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc1 8430555 DMOJISMKYCBSGH-CBZJRKILSA-N 458.945 6.357 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 8921485 HHTWFBDPKGSUDI-QFIPXVFZSA-N 464.880 5.220 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8984226 LDYMKOREURJQJX-NRFANRHFSA-N 462.477 5.666 30 40 JKEB CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc1 9415311 QORXHCRXNCSEOW-JOCHJYFZSA-N 492.044 6.404 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC/C=C/c4ccccc4)ccc3C2=O)c2cc(OC)ccc21 9423025 DFXOLFRVVQPNQM-QDVZEILHSA-N 451.522 6.378 30 40 JKEB COc1ccc(-c2nc3c4ccccc4ccn3c2/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 9425056 PICLHKAUMZIEIB-BUHFOSPRSA-N 464.521 6.076 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1Cl 9479661 NRQZTIQBDIOJMO-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1 9519991 ZYRZIFQLLPQUKN-UHFFFAOYSA-N 455.499 5.050 30 40 JKEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)c1 9597332 UGFDXWOSTLHUQG-NRFANRHFSA-N 473.598 5.271 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)sc2c1CCC2 9793143 ZSIRKSLGCVZODL-UHFFFAOYSA-N 489.601 5.285 30 40 JKEB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OCC#N)cc2)cc1 9891786 JUEFFEDFEAMICR-LJAQVGFWSA-N 459.549 6.263 30 40 JKEB C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1Cl 9961254 WLTNCGOJDIGUBY-UHFFFAOYSA-N 487.372 5.219 30 40 JKEB COc1ccc(-c2nc(CSc3nc(C)cc(C(F)(F)F)c3C#N)cs2)cc1OC 10399154 PTPUEBOTTREYCK-UHFFFAOYSA-N 451.495 5.714 30 40 JKEB C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12321032 HZRMDKUQWLAMGL-ILBGXUMGSA-N 485.798 7.454 30 40 JKEB O=C(/C=C/c1cccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)c1)c1cc(Cl)ccc1Cl 12540890 QFOCZKABBXHNMD-ZVSIBQGLSA-N 476.186 8.092 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 13141807 JLBIFHIXNZFZRJ-UHFFFAOYSA-N 487.915 6.065 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 14133477 JISXQSVBISSBKG-UHFFFAOYSA-N 476.524 5.410 30 40 JKEB CCOc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1 16790756 IHKVSFQNQKABGA-VYIQYICTSA-N 464.978 5.702 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)n1ncnc1N2 18197946 VPHQXIPVFDLYFC-KBMIEXCESA-N 454.555 5.334 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccco3)CC2=O)N1 20058933 OTXBAJSCQCHBPF-SSOJOUAXSA-N 473.960 5.637 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20081972 RWPULHFGWCOLTA-SANMLTNESA-N 478.633 5.122 30 40 JKEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3cccc(C(F)(F)F)c3)S2(=O)=O)c1 20132854 ORCJZXPHLQSSJX-HYARGMPZSA-N 472.488 5.500 30 40 JKEB Cc1cccc(N2CCN(C3=C(c4ccc(C(F)(F)F)cc4)C(=O)c4ccccc43)CC2)c1C 20178385 ADALESRMIMIALC-UHFFFAOYSA-N 462.515 6.209 30 40 JKEB CCOc1cc(C/C(O)=N\[C@@H](CC(C)C)c2ccccc2N2CCC[C@@H](O)C2)ccc1C(=O)O 22061180 OBMAZJVHPAVADF-OFNKIYASSA-N 468.594 5.031 30 40 JKEB world CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 33375672 YGVWIRWKQRFSNF-WGARJPEWSA-N 483.908 5.215 30 40 JKEB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 34857193 CPMATKLNUCDMGV-RCZSKKKRSA-N 451.588 5.870 30 40 JKEB O=C(NCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95537651 KAYRZMNUGFGYDX-UHFFFAOYSA-N 453.198 5.042 30 40 JKEB Cc1cccc(C)c1/N=C1\SCCCN1C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 97601702 SSKKHZHLKOMJCN-PNHLSOANSA-N 484.046 6.537 30 40 JKEB CCCCCCCCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cn2)cc1 97980940 VDAWLCGEVVUBLQ-LGUFXXKBSA-N 460.644 5.297 30 40 JKEB CCCCCCCCCCOC(=O)C[N+](C)(C)CCCNC(=O)C12CC3CC(CC(C3)C1)C2 100670778 WMYIQQCBINGODM-UHFFFAOYSA-O 463.727 5.469 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 101294407 XLTDOURMIYORER-QKJBWNOYSA-N 496.588 6.104 30 40 JKEB Cc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 101464340 RLNFTZUDJDFPDB-RMLRFSFXSA-N 496.552 5.554 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Br)cc2)cc1 102526908 ULEGJXANYXISFY-WOOAAIBNSA-N 483.387 5.457 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)c1 102712875 QSBPPKBTYDYCME-IUKMQXEJSA-N 498.604 6.363 30 40 JKEB C=C(C)C(=O)OCCSc1ccc(Sc2ccc(SCCOC(=O)C(=C)C)cc2)cc1 143455248 DRQHASQFTQIGRQ-UHFFFAOYSA-N 474.669 6.261 30 40 JKEB CC[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1cccc(Cl)c1Cl 215723304 XUYJDQAVKNVDBA-SIQOIFSASA-N 478.832 7.302 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(OCC)cc4)NC3=O)c2C)cc1 408739867 BCHZXOVEXNIXEB-JLPGSUDCSA-N 489.597 5.561 30 40 JKEB CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1 408753890 RJZQBLCBPULYRS-QGOAFFKASA-N 477.371 5.029 30 40 JKEB Cc1cc(I)ccc1/N=C\c1c(Br)c(C)n(-c2ccccc2)c1C 408847544 NLFMGHKGOQMPEE-FMCGGJTJSA-N 493.186 6.520 30 40 JKEB O=C1/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C(=N\c2ccccc2)N1Cc1ccccc1 408907906 QCKSHEZXJOXHFI-URVOCPGOSA-N 494.591 7.209 30 40 JKEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc(F)cc1 408955093 WBSANWOCLHHJLM-AQINLTQESA-N 460.122 5.178 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccc(F)cc1 409010350 JZKGHFKZANGRHH-FTNSYOLJSA-N 470.367 6.003 30 40 JKEB Fc1cccc(COc2c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2Cl)c1 409029465 ADTDTBYTBKYQER-SBXMUCCLSA-N 481.170 6.425 30 40 JKEB CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Cl 409054956 HKZAJRWGAQIKHI-UHFFFAOYSA-N 476.444 6.708 30 40 JKEB CCn1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c1C 409064305 DAZYAGXUGIWECL-VRXUDNSFSA-N 459.571 5.627 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)c2C#N)C1 409081816 LCKDAFSVEZZEMI-WSKALFDJSA-N 473.598 7.009 30 40 JKEB CC(C)COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409089459 INSRJSKLBZVORU-RMLITALJSA-N 488.697 7.937 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21 409097444 GRMGNCREDXKIFV-VFLNYLIXSA-N 463.419 5.934 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409116144 KXLNXAMQHVHPTN-UHFFFAOYSA-N 486.033 6.464 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409208705 CHWMKYDAMIMLHT-DHRITJCHSA-N 454.320 5.794 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl 409210348 KJHQMGJDPHSUJE-VQFVUHPTSA-N 493.456 6.770 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(OC)c1O 409216937 PWUCQMCYJVAJFZ-MFOYZWKCSA-N 496.835 5.951 30 40 JKEB Cc1cccc(COc2cccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2)c1 409293593 ZBFJYRBSYISJHN-UHFFFAOYSA-N 451.570 6.214 30 40 JKEB CCOc1ccc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409298433 WVDLHYDRNZQUDQ-UHFFFAOYSA-N 490.003 6.438 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(Cl)c1 409319433 GBEKOPHCMMNOPN-CQSZACIVSA-N 476.802 5.824 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)C)c2ccccc12 409336987 VOGQNIFACJWBNC-UHFFFAOYSA-N 479.422 6.228 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCC 409352602 XQFNUHROFHDLNH-CIAFOILYSA-N 469.584 5.347 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1 409362073 QZIKFTJBMJAXBC-UHFFFAOYSA-N 467.645 5.238 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1Br 1531255759 MDKPVPXSJTVMCR-VTGBELTLSA-N 463.173 5.317 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC)cc1C 1531312305 QYSRLSINLAHJMB-AFUMVMLFSA-N 472.383 5.100 30 40 JKEB COc1ccc(C2=C(Nc3ccc(N4C(=O)c5ccccc5C4=O)cc3)c3ccccc3C2=O)cc1 2064725 PQLOXEFFRSQBKZ-UHFFFAOYSA-N 472.500 5.673 30 40 JKEB Cc1nn(-c2ccccc2)c2nc(OCC(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccccc3)c12 2180864 IZMAAJGLBXRETC-UHFFFAOYSA-N 478.939 6.183 30 40 JKEB C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(Cl)cc1 2626968 PNDMRPPAXOJWFM-UHFFFAOYSA-N 475.017 5.782 30 40 JKEB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 2647143 VVDUEDDCCNLDEQ-UHFFFAOYSA-N 497.576 5.215 30 40 JKEB CC(C)c1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 5945199 SVXPFVJCASEQJZ-UHFFFAOYSA-N 489.004 5.709 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1Cl 8826820 JMSUPLRFOIHMTP-LJQANCHMSA-N 472.925 5.344 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Cl)c2)cc1 9234216 CJUVQONQFHGSOS-IBGZPJMESA-N 454.935 5.205 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 9379834 ZSJJWHZMSVTOPO-FQEVSTJZSA-N 468.734 5.885 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 9456583 WBNNVCURAXGSIH-MHZLTWQESA-N 499.563 5.415 30 40 JKEB O[C@@]1(c2ccccc2)C/C(=N/Nc2ncnc3sc4c(c23)CCCC4)C=C1c1ccccc1 11852394 PSQQKQWXOINRRV-LQYQJCSBSA-N 452.583 5.713 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 12633992 BRFGOEPTVSSIFH-IPMKNSEASA-N 480.703 6.066 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2OC)c1 13101681 AOQQUJMDUWSLPK-UHFFFAOYSA-N 490.503 5.348 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)ccc1O 13568625 WLGGCACNUICCEE-XGCWNURASA-N 460.961 6.424 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1ccc(OC)cc1 15009567 CCZHVVJIWJVGHN-KKOPTWAASA-N 479.001 6.552 30 40 JKEB COc1cc(/C=N/Nc2sc3cc(C)ccc3c2Cl)ccc1OCCN1CCOCC1 20407793 NCPHDNIJXORHMT-MFKUBSTISA-N 459.999 5.029 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1cccc2ccccc12 33803295 PKAGCCDAQXJWKF-UHBFCERESA-N 488.971 6.378 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1 35040828 FLBBFIQLJHLEHH-DYTRJAOYSA-N 461.649 6.048 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 36245405 YXPDYLLPTIBJEX-BLEOTABNSA-N 481.533 6.659 30 40 JKEB O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c(Cl)c1 38162578 FPDXBOBIMVHVDD-YSURURNPSA-N 456.241 5.158 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc(Br)cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 59463751 XFGOGPJVROYTON-AFUMVMLFSA-N 494.370 6.907 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 59483071 SXUHXXQHHTXVHW-BKUYFWCQSA-N 468.336 6.316 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC)CC[C@]4(C)[C@H]3CC[C@]12C 70698551 QLNPHOFFQQFVKE-XISGTKFRSA-N 484.809 9.808 30 40 JKEB biogenic N#Cc1cccc(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)c1 71327545 SPFCYVIZWMZVAO-UHFFFAOYSA-N 454.374 5.374 30 40 JKEB N#Cc1nc(CCC2CCCCC2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 96346692 FSJJBLQWXAVHGD-UHFFFAOYSA-N 454.618 5.971 30 40 JKEB C1=C/C(=N\c2ccccc2)C=C2C1=N[C@@]1(c3ccccc3)C[C@H](c3ccccc3)C=C(c3ccccc3)N21 100707916 SXLNDPHCVCMBHL-YCKMARDXSA-N 489.622 8.051 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Br)c2)cc1 101100180 ZIELOSONNMEHMJ-WOOAAIBNSA-N 483.387 5.457 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(OC)cc3)sc2c1 102523242 XIFLFMSNRJLKIK-HOGKFDNTSA-N 490.537 5.231 30 40 JKEB CCCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 102568337 SDBKGTHRGKPSCJ-UHFFFAOYSA-N 454.836 6.750 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 102896384 KICGFZQYNWRKTI-NGAXIMOQSA-N 498.579 5.206 30 40 JKEB COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cc(Br)ccc2Cl)cc1OC 102934230 JBWGNMHJFNUHLP-XTCLZLMSSA-N 485.765 5.727 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2 102948789 YBOXMHBGAXXTIR-LJAQVGFWSA-N 489.619 6.960 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc2c1OCO2 118913503 IVXZBYUDBRZPHL-PZTPNDEVSA-N 450.575 5.310 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@]12C 118918224 XLWMRUYWHMZZTI-YCYZCVDZSA-N 482.690 5.905 30 40 JKEB COc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 408620811 KCKNHBUEOQQQGX-JXMROGBWSA-N 492.196 7.240 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 408622074 AMZIBGFHPPVUAS-UHFFFAOYSA-N 494.657 5.124 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703791 HERZYFOSVVUCJE-SANMLTNESA-N 479.001 5.931 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C(C)C)cc3)c2-c2ccccc2)cc1 408744107 WTULHHZQOVNGCW-JWHWKPFMSA-N 484.643 9.084 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)cc3F)c2C)SC1=S 408815092 RMSVCYUXTOFWHD-MFOYZWKCSA-N 451.386 5.383 30 40 JKEB Fc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1 408945516 WOVQQUAMLNTWBS-LCFXPADGSA-N 474.579 7.982 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(Br)o3)S2)cc1C 408949990 CXOXPJXNZTZBKE-QPEQYQDCSA-N 456.159 5.313 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)cc2)SC(=Nc2ccccc2)N1CCCc1ccccc1 408962507 YQTFKLXPDOBZIL-NDFXULMZSA-N 467.638 6.524 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(Sc4ccccc4)o3)S2)cc1 408963505 BZMOFLIJKDCFNS-LDADJPATSA-N 471.401 6.393 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)c1C 408963749 APNJJEFASQRTHG-SBEYKLCGSA-N 459.615 5.907 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3ccc(O)c(I)c3)cc2)cc1 408964796 SGXLDJPATYNSHH-CIAFOILYSA-N 476.295 5.807 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC 408964857 HYYJROZGQSMQEU-MHWRWJLKSA-N 467.761 5.559 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(Cl)cc1 409037562 CZRSNDMEOZXZIL-LGUSAWBASA-N 472.788 6.032 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)c(O)c(Cl)c1)C1=C(CCCC1=O)N2Cc1ccccc1 409039376 GMNYSOWLKFWIIK-UHFFFAOYSA-N 468.380 6.313 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1c2ccccc2cc2ccccc12 409044149 BAQSGJNXBISJLU-ITHFGJKNSA-N 478.551 6.219 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C1=O 409071712 RWYCGELNWRRBFM-LICLKQGHSA-N 499.213 6.557 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCc1ccccc1 409202015 NPUBHJDHNMRPDU-CVKSISIWSA-N 485.365 6.636 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC#N 409207143 POYWXCNGCHXXGJ-WQRHYEAKSA-N 475.389 5.156 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(-c4ccccc4C(F)(F)F)o3)c2C#N)C1 409210656 LUXMDZRYLQVCBW-NEEBLTLKSA-N 456.533 7.800 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1C(C)C 409212669 RNLYUILVCXGSJH-HPGAWOKTSA-N 467.816 6.452 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409213910 VFORXKPVKFPLEV-AFUMVMLFSA-N 489.207 6.940 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)S/C1=N/c1ccc(OC)cc1 409248136 GGLAKGFXHQTRPX-AOFZEWBLSA-N 462.546 6.037 30 40 JKEB CCOc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409281092 LKFRTBYOCMVQQV-UHFFFAOYSA-N 484.468 5.007 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(C)n(C(C)=O)c4ccccc34)cc12 409284168 TYONMPFUQJWFOC-UHFFFAOYSA-N 490.519 5.624 30 40 JKEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)CC 409286459 WFYIIHRQVMXFDY-MRXNPFEDSA-N 498.421 5.518 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409315304 UZIRQAKOHISLEA-KRWDZBQOSA-N 482.422 6.266 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1Cl 409324132 REFNSZQXRSGUHZ-NSHDSACASA-N 453.167 5.862 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cccc1CC 409338108 DCWVANNBRKHYQI-UHFFFAOYSA-N 456.999 5.298 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409350575 UEXIAHRUWSAIJU-KCSSXMTESA-N 487.515 8.021 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1OC 409404700 QPCXRQKWDYGINZ-QGZVFWFLSA-N 461.949 5.785 30 40 JKEB C=CCOc1c(CC=C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382827 NVMQLLHCPQHZNP-VUTHCHCSSA-N 451.526 5.248 30 40 JKEB C=CCOc1c(CC=C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531383666 OUHORWZSJVHLLK-TWKHWXDSSA-N 465.553 5.638 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 708141 VDONTKQMPPHCMR-QDPGVEIFSA-N 467.540 5.931 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)c2C#N)C1 845365 CDBGHJPVQSNFAM-NSHDSACASA-N 487.532 5.787 30 40 JKEB Cc1ccc2c(c1)N(C(=O)C(C)C)[C@@H](c1ccc(F)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 1409181 MTMONHXDULPPHE-ZTOMLWHTSA-N 468.572 6.691 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)cc(OC)c1OC 1434784 COGPFKUTHOWVOQ-QZXCRCNTSA-N 492.522 5.970 30 40 JKEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c(C#N)c1C 1847041 SQZUWJDFXVZSTL-UHFFFAOYSA-N 494.381 5.408 30 40 JKEB Cc1ccc(Sc2c(/C=N/c3ccc(Br)cc3)c(C)nn2-c2ccccc2)cc1 2072611 BDAJAAPHIDWLPL-WGOQTCKBSA-N 462.416 7.153 30 40 JKEB N#Cc1c(N[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 3027520 JLZYJLUFEZDCHL-QGZVFWFLSA-N 463.217 5.690 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccccc1 3247988 BGAZTUSTTHTOOP-UHFFFAOYSA-N 485.588 5.366 30 40 JKEB CC1=C(C/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 3831329 MBWXNTAXLNYFJB-JHBCSKSVSA-N 450.707 9.158 30 40 JKEB endogenous,world CCN(CC)c1nc(N/N=C/c2c3ccccc3cc3ccccc23)nc(Nc2ccccc2)n1 8427410 OAFXIZACEGDFIJ-VUTHCHCSSA-N 461.573 6.214 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccccc1Cl 8456259 AUDNKXJCAIEJIG-AREMUKBSSA-N 456.973 6.797 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)ccc1OCc1ccccc1Cl 8820889 LUCHABQAKFOLJI-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 8836668 MWMXXCHTVPBKQG-HSZRJFAPSA-N 488.540 5.844 30 40 JKEB Cc1cc(Br)cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O 8872396 XLHUHGFGSGWGJI-AFUMVMLFSA-N 490.365 5.581 30 40 JKEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9424814 BZJWCWQXWDUQKB-XHCCPWGMSA-N 483.564 5.230 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 9504148 CFFNHPNYXREOMJ-RUZDIDTESA-N 466.622 5.101 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2cccc(Cl)c2)cc1 9546501 MKRFUQHDJLLBJJ-WXTAPIANSA-N 455.945 6.114 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C)c(Cl)c2)NCCc2c[nH]c3ccccc23)n1 14730365 LANNMWLWHYHXCL-UHFFFAOYSA-N 492.052 5.534 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N\c3ccc4ncccc4c3)c2-c2ccccc2)cc1 15223902 CHZCVNQONDWRMS-IBTHDSTKSA-N 493.610 8.509 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(I)cc2)Nc2nc3ccccc3n21 16606895 QOGYYVVNFJGFBN-QFIPXVFZSA-N 491.332 5.922 30 40 JKEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OCc1ccccc1 18195640 NMGSVGCNLKFKLG-AREMUKBSSA-N 493.563 5.318 30 40 JKEB Cc1cc(O)c(CN2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20647756 BKFDPBDYWISQBE-QZDMBBGESA-N 482.374 6.200 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cc(Cl)cc(Cl)c2)c1=O 28538876 PVHCWOVYMURSSW-UHFFFAOYSA-N 498.233 5.930 30 40 JKEB N#Cc1c(CCCNC(=O)[C@@H](Sc2ccccc2)c2ccccc2)nn(-c2ccc(F)cc2)c1N 31796406 ZJRQXXOXGPKHGQ-VWLOTQADSA-N 485.588 5.048 30 40 JKEB O=C(Oc1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1)c1ccccc1 33396473 VKMVCXRQIKBCKZ-BRPDVVIDSA-N 493.571 5.271 30 40 JKEB CCOc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(-c3ccccc3)s2)c(OCC)c1 59484363 IQCFMERJPFQSAD-MTDXEUNCSA-N 457.599 7.029 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4ccc(CC)cc4)CC3)c(Cl)ccc2s1 72230172 FHXWOKPALJXYDC-JVWAILMASA-N 470.042 5.672 30 40 JKEB O=C(n1nc(C(F)(F)F)cc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95537649 CHIWDCLANKEWRW-UHFFFAOYSA-N 450.101 5.029 30 40 JKEB Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=N/Nc2cccc(Br)c2)cc1 100836422 CJOSQHQTOLCXLD-XTCLZLMSSA-N 479.403 5.721 30 40 JKEB CCCCCCCCCCCCCCCCSC(=S)N(CCC(=O)O)CCC(=O)O 100932722 GNSVNSGZRBRSMT-UHFFFAOYSA-N 461.734 6.737 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCC)C(=O)O)C2=O)cc1OCC 101014700 OCUQJMZHAGSDOP-ACXJOVJBSA-N 493.691 6.279 30 40 JKEB O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccccc1 101104141 OQHGLWQUBJMHCQ-NHFXJNLRSA-N 468.734 5.729 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102878975 AAWQICWMNRBFHK-YREDKMEYSA-N 497.591 5.463 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Cl)c3O)C(=O)N2CC)cc1 103697227 YBPPEZUQFCTYFH-PQUPTFKKSA-N 481.799 5.831 30 40 JKEB CCCCCCCOC(=O)c1cc2cc([C@@H](CC)[C@@H](CC)c3ccc(O)cc3)ccc2oc1=O 104274833 DGIMEBHEEHARSG-LOSJGSFVSA-N 464.602 7.313 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 106723558 KBDUULYNHUBXQU-UNOMPAQXSA-N 460.349 5.259 30 40 JKEB COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 253497799 CCKNOAYOJLVIGT-KLKLVGSRSA-N 474.588 6.263 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)c1 408592251 LYLKLDCAZKYDGO-WYMPLXKRSA-N 475.726 6.140 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccc(C)cc1 408595162 KVRKBLRNHISDKW-RWPZCVJISA-N 479.374 6.158 30 40 JKEB CCOc1cc([C@@H]2NC(=O)N(c3ccccc3)C(C)=C2C(C)=O)ccc1OCc1ccccc1 408732301 UBLMLJVOKIWJAO-MHZLTWQESA-N 456.542 5.798 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc1OCc1ccccc1 408753909 ROZNBTOZUSNDME-WSDLNYQXSA-N 495.944 5.727 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cn(Cc2ccc(F)cc2)c2ccccc12 408790154 UJNVNMWENMMTQA-AREMUKBSSA-N 478.523 5.570 30 40 JKEB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(/C=N/c3ccc(F)cc3)o2)cc1 408834488 WGPZKBJSVMMYFG-MUFRIFMGSA-N 496.991 6.522 30 40 JKEB Cc1cc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)ccc1Br 408848828 WGHYDOKGSNRHIZ-LSHDLFTRSA-N 485.628 7.668 30 40 JKEB CCCCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)c2ccccc12 408859638 YSZPGWRRADRZCW-HAHDFKILSA-N 450.991 6.872 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1OCC 408914156 VTRLCKJHAUCGKS-UVUXTFCJSA-N 472.610 6.331 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccccc1 408914205 WDKFFVXSGVLCPZ-AWBWHEFQSA-N 479.399 6.520 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C(=O)N1C 408929899 PLMCTZABTXWAPJ-ODJLBJFPSA-N 451.773 5.213 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccccc1Cl 408931084 GYJBMXKHINJWRV-STBIYBPSSA-N 485.411 6.558 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCCC3)cc2)SC(=Nc2ccccc2)N1Cc1cccnc1 408961938 VTKOENLSXOILHV-HHDGGSFGSA-N 454.599 5.876 30 40 JKEB Cc1nc(N)c(C#N)c(-c2cn(Cc3ccc(Br)cc3)c3ccccc23)c1-c1ccccc1 408976672 BQCVYWACGWXMHN-UHFFFAOYSA-N 493.408 6.943 30 40 JKEB CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)S/C1=N\c1ccc(Br)c(Cl)c1 409005802 WGIAUNXVCQWKOO-ODIURXFNSA-N 487.162 5.898 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccccc1F 409019865 ZJNRQMUDKKPFPU-HYARGMPZSA-N 455.551 5.977 30 40 JKEB Cc1ccc2c(c1)c(/C=N\Nc1c(F)c(F)c(F)c(F)c1F)c(C)n2Cc1ccc(Cl)cc1 409041570 WHZMSANSOZUVDZ-NNOOIMGWSA-N 477.864 7.101 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 409070327 ZZWYGGUCRXLKBK-LICLKQGHSA-N 482.758 6.043 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 409078000 HDRIMPDIMAECJX-AQBZCYANSA-N 476.985 6.722 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CCC)C1=O 409080157 MDMBBZIDNLDAMZ-SOMGSRHFSA-N 491.838 6.681 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(Br)cc3)c2C(=O)NCc2ccco2)C1 409082818 TWMFHOMHXBYIEQ-RYPKJOHWSA-N 499.474 6.935 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc(F)cc1 409089550 IZNFGTWZRXJNRR-FHTWKPHZSA-N 476.617 7.248 30 40 JKEB Clc1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccccc2)cc1 409202684 SPMLMOLXYPKFFV-WYMPLXKRSA-N 479.599 7.195 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409202804 SKCQWUPXFFHETI-OCSSWDANSA-N 478.426 7.949 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 409210947 LUUIOALCSZWDAH-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1 409211910 KRNJHBIUXCEQHG-JFLMPSFJSA-N 497.389 5.933 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 409218186 SZBNJXQHXSDLDL-CVKSISIWSA-N 467.363 5.788 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)s2)S/C1=N/c1ccc(F)cc1 409239617 ZQBATYTZTGVNHF-KZWMQRDFSA-N 475.035 7.316 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)c1 409293179 JLAFMCXUWRDMRP-UHFFFAOYSA-N 452.602 6.351 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409308993 ZYGWGCDUWOZAMR-UHFFFAOYSA-N 462.775 5.605 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(OCC)c1OC 409339383 UTHJJSYLTXKNNG-ODLFYWEKSA-N 480.438 6.535 30 40 JKEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409369630 SLORVQVIYXCPPY-YBFXNURJSA-N 494.341 6.157 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(F)cc2)c1 1451986 NMZDJLYHNSSLMU-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2219981 UVTFTOWHYGHBLT-UHFFFAOYSA-N 471.626 5.503 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1C 2399363 FBFDXHCSSNCODP-IPPBACCNSA-N 468.948 5.571 30 40 JKEB CCN(CC)S(=O)(=O)c1cc(C(=O)C2=C3SC=C(c4ccccc4)N3CCCC2)ccc1F 3236194 QKDMIQUJVJRSNT-UHFFFAOYSA-N 486.634 5.482 30 40 JKEB CC(=O)Oc1ccc2ccccc2c1/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 3659529 CAVLQHZRIQXHMM-BIZUNTBRSA-N 456.501 7.314 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2Br)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8427331 PIIQUNLUHQQGEO-UBFVSLLYSA-N 480.365 5.733 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3)cc2)c1 8739642 PWUFEIFIVYHBML-HHHXNRCGSA-N 484.596 5.104 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)nc1C 8740025 NNJHEUKKTSZQQV-HXUWFJFHSA-N 494.569 5.436 30 40 JKEB Cc1cc(-c2nc3ccccc3o2)ccc1/N=C/c1cc(/N=N/c2cccc(Cl)c2)ccc1O 8964395 SRUKRNHPJMYAEY-ALOWENIPSA-N 466.928 8.328 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 9007636 AVGVWSMIWKUOLL-OKPNVDCHSA-N 451.498 5.125 30 40 JKEB N#C/C(=N\Nc1ccc(F)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 9075406 ZKRIPNSYYWDSBX-WGOQTCKBSA-N 469.295 5.158 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 9233837 QPKZCTCMUOZOKV-QFIPXVFZSA-N 458.514 5.835 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)cc1 9271152 YEMBRXVJXDKYTF-HSZRJFAPSA-N 454.551 6.004 30 40 JKEB CCc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)NC2=O)cc1 11690586 IIIKDZDCBPDQEO-ISAGNRBTSA-N 473.598 5.001 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1ccc(C)cc1 12275735 PECWBKLVVBDFDY-HKOYGPOVSA-N 454.353 5.072 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1nc2ccccc2s1 12285385 YQICJMYIJPXOAL-JJIBRWJFSA-N 452.952 5.264 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCCC[C@@H]1C 12537814 YVZTUYWQGFXSDM-FQEVSTJZSA-N 462.619 5.203 30 40 JKEB C=CCc1ccc(OC[C@@H](O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c(OC)c1 12558233 JXCDDUHIFGEVQR-OAQYLSRUSA-N 477.586 5.105 30 40 JKEB O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1cn(-c2ccccc2)nc1-c1cccs1 12558466 DOHGMMSSATVJAU-PBBVDAKRSA-N 461.550 5.485 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O 13614639 FUEPIRKBOKHUFN-JOWZZTKRSA-N 460.515 5.068 30 40 JKEB CN(C)c1cc[n+](/C(C(=O)c2ccc(F)cc2)=C(/S)Nc2cccc(C(F)(F)F)c2)cc1 15911590 HMAPPUSVQYVSGQ-UHFFFAOYSA-O 462.492 5.249 30 40 JKEB CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)CC1 22576080 FUHIAJOQQZGERY-NLTKLDOMSA-N 465.623 5.181 30 40 JKEB O=C1/C(=C\c2ccc(O)c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1 33921884 DRTXGJZZKUPLCY-NVTWWLNUSA-N 451.345 5.963 30 40 JKEB Oc1ccc(Cc2ccccc2Cl)cc1/C=N/c1cc(Br)c(O)c(Br)c1 38182155 ZQSFHLNLPOUKAX-BHGWPJFGSA-N 495.598 6.618 30 40 JKEB N#C[C@H](c1ccccc1)c1ccc(NC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)cc1 48277166 CBRFNCGQYGHPRB-HHHXNRCGSA-N 451.570 5.152 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 59483075 LKWXPOMEOORSHF-NDENLUEZSA-N 454.309 5.926 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)OC(CN1CCOCC1)CN1CCOCC1 97950386 XFIMWHMTLKELQH-UHFFFAOYSA-N 496.777 5.824 30 40 JKEB CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 97954118 MYAFLYIJCFYQBK-UHFFFAOYSA-N 450.608 5.668 30 40 JKEB CCCCCCCCOC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1 100051637 DMFXLIFZVRXRRR-UHFFFAOYSA-N 486.056 6.913 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1c(Cl)cccc1Cl 100099324 QYKDJHXTJINLAV-LQKURTRISA-N 471.384 6.168 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1 102526635 ZUJALVCKOPBZQG-JBCNATCCSA-N 462.477 5.509 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)cc1OC 102801566 SLXXTHBRJAAAAP-MOBKVPTQSA-N 494.341 5.093 30 40 JKEB O=C(N[C@H](CC(=O)N1CCS/C1=N\CCc1ccccc1)c1ccccc1)c1ccccc1Cl 102985661 CAPHKXQEVUQYTD-MLNTVTBVSA-N 492.044 5.375 30 40 JKEB COC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1Cl 197732405 QZDMBTBDJDSMGD-LGJNPRDNSA-N 453.878 5.163 30 40 JKEB C=CCOc1ccc(NC(=O)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc2)c2ccccc12 225944359 RGQDEUULMGRRCH-UHFFFAOYSA-N 497.638 7.767 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C5CCCC5)C(=O)[C@@]4(C)CC[C@H]32)C1 252488558 IUQOQCYGGODQPC-HFCSRYJYSA-N 476.661 6.455 30 40 JKEB C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C3=O 256418914 GYOCEEBUMQUZSK-PPXZNTTPSA-N 496.644 5.658 30 40 JKEB CCOc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)o1 408528266 VGPPPUMBYNNPIC-HNNXBMFYSA-N 496.658 5.950 30 40 JKEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1 408596068 OCMQAGOOEHLJEI-CSKARUKUSA-N 493.847 6.046 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3n2C)cc(Cl)c1OCc1ccc(Cl)cc1 408652771 IEWCUHGLAKXWFI-LGJNPRDNSA-N 455.345 5.914 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N\Nc3ccccc3)c2-c2ccccc2)cc1 408730347 FUDPYXXEYLWDDF-JDCMOKTRSA-N 471.560 7.044 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2C)ccc1I 408780710 ITLZDMOMOLSSLG-WSDLNYQXSA-N 474.302 5.361 30 40 JKEB O=C1CCCC2=C1[C@H](c1cn(Cc3ccc(F)cc3)c3ccccc13)Nc1ccc3ccccc3c12 408818020 XPVFWVGKMWZZNV-YTTGMZPUSA-N 472.563 7.655 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C1=N\c1c(C)cccc1C 408907658 OMONKDHGQFAJTH-ZQUZUHTASA-N 460.574 6.645 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccc(C)cc1 408908816 SEUYJNRXIFZVOQ-GHZVKXTHSA-N 457.382 7.186 30 40 JKEB COc1cc(C)c(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1C(C)C 408910158 FXYFTUUMGGUSIO-HQAJQCFLSA-N 484.665 7.282 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(C)C 408914838 WJDQGRAWCBDJTG-GEZLPURSSA-N 472.610 6.929 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2C)S/C1=N/c1ccc(N2CCCCC2)cc1 408928499 CBQBHQMWMALXNV-GBKNVWIQSA-N 488.701 6.600 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1CC 408931260 JFPRWWXABOZYIW-LVKIEVKJSA-N 463.372 5.479 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4c(C)cccc4C)N(C)C3=O)c2C)c1 408966527 NBSKFZUCKWELFW-VYKPKEDGSA-N 487.625 6.121 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/c3cccc(C)c3C)c3ccccc32)cc1 408977163 UQSXGUDKWVMEAA-DWSOQSMHSA-N 496.610 6.565 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1O 408994669 IJXCBVOXTCWMQA-FIDUNROLSA-N 470.594 5.802 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3ccc([N+](=O)[O-])cc3)sc3c2CCCCCC3)c1C 409010555 BWBLYJHMSGKTKE-JVWAILMASA-N 461.587 6.935 30 40 JKEB CCOc1cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N 409147328 YMIZJXDNXRIKCS-RUZDIDTESA-N 490.556 5.482 30 40 JKEB Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)cc1Cl 409217049 RALJWOWSJMEJOU-YDZHTSKRSA-N 464.768 5.929 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)c1O[C@@H](C)C(=O)O 409242064 QBCGBEOTOPSFFF-UDNADSDZSA-N 488.565 5.351 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1O[C@H](C)CC 409244598 GAUINRARUZEEEG-HMHKGCENSA-N 479.429 6.769 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409248654 LUABLZQVXAKLAR-BUVRLJJBSA-N 499.523 5.004 30 40 JKEB C[C@H](Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409283370 PNNTWLFSDZDROH-AWEZNQCLSA-N 488.371 5.485 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409298275 OBRWHOQUKJZKMA-UHFFFAOYSA-N 472.383 5.351 30 40 JKEB Cc1c(Cl)cccc1-c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1 1531157477 FOVWOOZOVBGHRY-WKIKZPBSSA-N 498.808 6.561 30 40 JKEB C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O 1615811926 JGNPDWQZTUZFHK-FYMYJSBOSA-N 470.694 7.660 30 40 JKEB biogenic,in-vitro COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NCc3ccco3)c2C#N)cc1 630503 MLVMPFGQOMXKFE-UHFFFAOYSA-N 455.539 5.297 30 40 JKEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)ccc1O 727591 ZUZNQOQSVNUUCF-LQKURTRISA-N 498.495 6.033 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1 1461729 OKJHMWZJMYXPJR-UHFFFAOYSA-N 475.560 5.847 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc(Cl)c1OC 2085687 JMTNPLXJPNXYQZ-YPRVEJFFSA-N 479.001 6.783 30 40 JKEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2395539 FTGMROUBWSAGMS-OKCVXOCRSA-N 472.980 5.323 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3ccc(OCc4ccc(Cl)cc4)cc3)n(-c3ccccc3)n2)cc1 3094750 UVJXEQXTASLVDR-UZWMFBFFSA-N 477.995 7.831 30 40 JKEB Cc1cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(C)n1-c1ccc(Cl)c(Cl)c1 4106418 KCNQYRUVPJGENA-YRICHZAJSA-N 498.229 7.422 30 40 JKEB Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2C#N)c1 6195948 OZSGSRMUDVXCJY-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8695134 QZKWUKUVRQKCFL-MUUNZHRXSA-N 492.619 6.595 30 40 JKEB C=CCc1ccc(OCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c(OC)c1 8754711 FNCIVXAIEUZEDM-XMMPIXPASA-N 481.596 5.369 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312511 ORCACIHSOQZJSY-WTYVLRPYSA-N 497.591 5.967 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(OC(C)C)cc2)no1 9461336 CMEQQSUMIQJFNF-QHCPKHFHSA-N 458.470 5.299 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCCCC1 9483310 FBGOYAXOHWSOKK-MUUNZHRXSA-N 473.617 5.324 30 40 JKEB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 9713687 GPIRECNIQXGMMD-QRWLVFNGSA-N 466.998 5.347 30 40 JKEB Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3O)oc2cc1C 12285427 PFFRWUBHZMNAEW-KIBLKLHPSA-N 471.738 6.689 30 40 JKEB C#CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 13775110 WVJPXWFALHUMCM-UHFFFAOYSA-N 482.609 5.039 30 40 JKEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl 14091865 VPWZPKNRWNEJET-UHFFFAOYSA-N 463.390 5.101 30 40 JKEB Cc1cc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(F)cc4)NC3=O)c2C)ccc1Br 16282276 PEERJCAJHOPFAH-MTJSOVHGSA-N 484.394 6.196 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 19798818 KXODFQBUPQHIPJ-UZUQRXQVSA-N 469.628 5.112 30 40 JKEB COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 20058872 NDCFNXWPRJWZPC-AVRWGWEMSA-N 471.582 5.152 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2cccc(Oc3ccccc3)c2)cc1 22758223 ZVBTYDWWGNFMPB-NRUKRWIHSA-N 497.598 7.553 30 40 JKEB CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1OC 27644571 ORKWFFAGHRQRSF-OAQYLSRUSA-N 456.612 5.236 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)CSc1nc3ccccc3o1)c1ccccc1N2 30823023 UGAHVYAOCAAZER-RUZDIDTESA-N 471.538 5.720 30 40 JKEB CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 31308273 ROPYWXVRNREIQD-WCWDXBQESA-N 450.282 5.600 30 40 JKEB CC(C)c1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 31829221 XFCDTLKYBRVMND-WGARJPEWSA-N 464.978 6.878 30 40 JKEB CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc1 32984428 CNGOOFBOISLPLO-UHFFFAOYSA-N 479.529 5.269 30 40 JKEB COc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3ccccc3S2(=O)=O)cc1OC 32984491 XXHYGKXTIDTJCG-UHFFFAOYSA-N 455.919 5.007 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1 35657102 ATNNKPIJOHEZIR-CIKNCDAESA-N 481.577 6.012 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)cc1C 59223906 OIIZPHVJARHEOS-FMCGGJTJSA-N 483.420 7.081 30 40 JKEB CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(Br)c1OCC 59484485 IHTKKWILZDZUKF-DHRITJCHSA-N 467.319 5.030 30 40 JKEB CCCCCCCCOC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12 97998496 LUEUMUQWQDJOGR-UHFFFAOYSA-N 476.577 5.690 30 40 JKEB O=C1/C(=N/c2ccc(F)c(C(F)(F)F)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 100286605 DAIYFTGUNSEHNJ-MHTZHOPKSA-N 495.520 6.224 30 40 JKEB CCCCCCCCCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12 102079620 LTRNPJXTVGQXRR-UHFFFAOYSA-N 458.429 8.506 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102721764 MOIPRCYPURHORJ-WOOAAIBNSA-N 496.610 5.439 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N/c3ccc(C(C)C)cc3)N(CCCSC)C2=O)cc1 102923034 ULFLAADDICNBTC-AOUVVKEYSA-N 454.661 6.566 30 40 JKEB C[C@@H](C/N=C(\CC(=O)c1ccccc1)c1ccccc1)/N=C(/CC(=O)c1ccccc1)c1ccccc1 104207945 FUVNZQLHWUMHES-WPSGBXNSSA-N 486.615 6.900 30 40 JKEB CCCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(C(C)=O)cc1 105770303 WDEKDCFTEONBKN-YPYXJLKGSA-N 488.407 5.022 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)ccc1OCc1ccccc1 408749539 QKPIJFSRBJWIBR-HYARGMPZSA-N 495.398 5.928 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1cccc(C)c1 408845289 VSHMETKUKMMWQX-AREMUKBSSA-N 465.549 5.706 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OCc3cccc4ccccc34)S2)cc1 408897506 XKKCEMYZJFAHCI-ONUIUJJFSA-N 496.588 6.328 30 40 JKEB O=C1/C(=C\c2cc3c(cc2Br)OCO3)S/C(=N\c2ccccc2)N1Cc1ccccc1 408913234 SFLHTPBKWDTENP-MOEPZVJZSA-N 493.382 5.982 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)ccc1OC(C)C 408927051 VIBUPMHQBLMIHN-UHFFFAOYSA-N 499.651 6.529 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCCC3)cc2)SC(=Nc2ccccc2)N1Cc1ccccc1 408961343 RSGPTEGKJNAUSS-VTJSNHOUSA-N 453.611 6.481 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3cccc([N+](=O)[O-])c3)sc3c2CCCCCC3)c1 409011050 DKKVWRTYKWQONY-JVWAILMASA-N 461.587 6.935 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(C)C)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1 409059102 PBSOSPQFVSBFQZ-HDNVYYCLSA-N 454.548 5.052 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409071276 JCESPRZHKSSWBP-UHFFFAOYSA-N 487.980 5.026 30 40 JKEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409281019 CJYQGUOKWBKEPZ-SFHVURJKSA-N 481.508 5.022 30 40 JKEB CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409312992 AFTBHPIFQKQMLK-ZDUSSCGKSA-N 492.801 5.615 30 40 JKEB C=CCOc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409313130 HKGMONCETHFJGL-UHFFFAOYSA-N 466.379 5.654 30 40 JKEB Cc1ccc(/N=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)c(Br)c1 409386007 PXNZHQHDNADMEZ-ROTLSHHCSA-N 471.420 6.554 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037875549 UFSMOQLRKLWQDF-KAMWDBRHSA-N 460.973 6.892 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1Cl 665839 SHVYAFWMFOTRDB-UHFFFAOYSA-N 491.971 5.794 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc(OC)c1OC 1439842 PVLWYXVGLHBIRL-OQRWROFFSA-N 490.987 6.345 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccc(C)cc5)nc4c32)cc1 2329152 VKPMRSIMFPUQJA-XMMPIXPASA-N 496.567 5.188 30 40 JKEB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(C#N)cc2)c1Oc1cccc(C(F)(F)F)c1 3048593 FUHBONHITDLJGH-UHFFFAOYSA-N 477.442 6.127 30 40 JKEB Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1ccc(C(F)(F)F)cc1 3133361 JMPXGMYPMGZGOG-UHFFFAOYSA-N 481.368 6.139 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1 3669534 CYZZYOXCHXDGCL-NDEPHWFRSA-N 460.533 6.032 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc(Cl)c3)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089340 ADBPVFRYMCXBFO-SMTACHQSSA-N 478.042 6.557 30 40 JKEB COc1cc(/C=N/c2c(-c3ccco3)nc3ccccn23)ccc1OCc1ccc(Cl)cc1Cl 6239361 CNPXBOQVVVMBOI-WKULSOCRSA-N 492.362 7.239 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1C#N 8408160 RJWSCXFRTCICJV-ZVHZXABRSA-N 455.539 5.346 30 40 JKEB CCOc1c(Br)cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1OC 8453019 IDDQFXKJQYYSJV-YVLHZVERSA-N 481.799 5.710 30 40 JKEB Clc1ccccc1CN/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 8811983 BEFWSKXOWGGBEF-MUFRIFMGSA-N 479.805 6.958 30 40 JKEB N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 8883249 NJTXRUFGBJJVEX-UHFFFAOYSA-N 453.479 5.377 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 9008240 DXHXKGFQTWEATR-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 9216176 XGNXMTGVVIRLCN-AZGAKELHSA-N 475.386 6.565 30 40 JKEB O=C1N/C(=N\N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@@H]1Cc1ccc(Br)cc1 9216671 DJVYUPMUZZURKJ-QVHMZZSFSA-N 488.794 5.527 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccccc1 9262890 QEBLQUCFTACCKW-DBSKITMISA-N 483.387 5.960 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1F)c1ccc(F)cc1 9271929 LFHFCUKHIOHHOF-FQEVSTJZSA-N 459.370 5.767 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)nnc1-c1cccnc1 9515558 NIJQXTMVBYBQHA-UHFFFAOYSA-N 463.632 5.224 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 9666595 QHWQEVCHRZXICE-UHFFFAOYSA-N 494.407 5.903 30 40 JKEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccc(F)cc1 12413044 IRAIJXTYUVMPEQ-UZINWLIJSA-N 489.568 5.598 30 40 JKEB Oc1c(Br)cc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1Br 12570193 HVGBMMLCMYVUBO-YDZHTSKRSA-N 460.169 5.958 30 40 JKEB CC(C)CN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(OC(F)F)cc1 12648802 YLWZJWXBQIDTIZ-HRYLHQQJSA-N 481.952 5.558 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)cc1 13286024 XKTLXLMARZLAOX-QDJRPKQISA-N 453.633 6.168 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](C)Oc1ccccc1 13850502 ICMKBCKLFQXTJN-AWEZNQCLSA-N 463.390 5.642 30 40 JKEB Cc1cc(I)cc(/C=N/c2ccc(Oc3ccc(Cl)cc3)cc2)c1O 16269538 VOIPOAHRGWAFAH-FSJBWODESA-N 463.702 6.502 30 40 JKEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c(C)c1)O2 16741280 JJGLOSANTRZALM-MYYYXRDXSA-N 466.493 5.259 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1Cl 19890686 RGAPCEQARGKLJZ-UHFFFAOYSA-N 486.008 5.509 30 40 JKEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 20650778 JEIOHZODTPVFGY-NHDPSOOVSA-N 488.378 5.259 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1 26456536 DKRLPGAJVJPKQV-BVZFJXPGSA-N 473.960 5.637 30 40 JKEB COc1cc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccc(Cl)cc3[nH]2)cc(OC)c1OC 50647528 ULDXRONCNYKFME-GRSHGNNSSA-N 487.943 6.147 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1 57419970 KJGMVJWPSQQGTH-AFUMVMLFSA-N 450.951 5.731 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)c1 58826954 OTHXLMLXJOOUDT-LQNQUEJISA-N 484.577 6.266 30 40 JKEB Cc1ccc(C(=O)c2c(C3=CNC(=O)N[C@H]3c3ccccc3)oc3cc(C#N)c(C#N)cc23)cc1 66089279 WOCNPSZKWZGJEU-VWLOTQADSA-N 458.477 5.111 30 40 JKEB CCCCCCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 97951162 IAURWXPHEUOBKH-UHFFFAOYSA-N 470.708 6.408 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc2ccccc2o1 101192023 LDRGHSVZOBUKOC-UHFFFAOYSA-N 459.358 5.915 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 101429511 CQNSQDIYIBRUBW-SXGWCWSVSA-N 465.314 5.445 30 40 JKEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102556018 YMILRCTUDKMZIM-IUKMQXEJSA-N 490.556 5.577 30 40 JKEB C[C@H]1CCc2cc(F)cc3c(O)c(CCC4=C(O)c5cc(F)cc6c5[C@H](C4=O)[C@H](C)CC6)c(=O)n1c23 102709706 PEKRLYBKGACEOS-XMQCVEROSA-N 491.534 5.643 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccco2)cc1C 102715096 SILPAHLUXKERKV-HFEWCJDKSA-N 474.538 5.449 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1 102735511 LDLXJWGSSYBZGH-JBCNATCCSA-N 462.502 5.526 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 102875049 SABGWIWEBQGCQF-MOBKVPTQSA-N 490.512 5.079 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 102877322 SUNXTWLPZNCVAP-NHFXJNLRSA-N 492.578 5.310 30 40 JKEB CN(C)C(=S)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103888367 MPICYEOTAFJEMR-NVVCTSCSSA-N 488.598 5.811 30 40 JKEB S=C(/C=C1\SC(=N/c2ccccc2)/C(=N/c2ccccc2)N1c1ccccc1)Nc1ccccc1 104311444 CSEXUSPPVBOWEZ-RNWZPHIESA-N 490.657 7.981 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223619430 JTHCOAVSFVINFJ-SVMYAWSJSA-N 454.039 6.686 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1F 408587690 ACTFGIDWGHICJA-BRJLIKDPSA-N 489.297 5.635 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc2ccccc2c1 408595286 LWPUJJDLQIXXQZ-KBVAKVRCSA-N 470.956 6.893 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 408629761 HNSNDIOZGGRXBA-UHFFFAOYSA-N 490.503 5.104 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3OC)c2-c2ccccc2)cc1 408740960 FSGMBUMLZLYYGL-GZZLJNBRSA-N 472.588 7.969 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1Cl 408818901 RALBGFNZKMPCHD-JLPGSUDCSA-N 461.970 6.888 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S/C1=N\c1ccccc1 408907396 NCOREMYXJNHHDM-XJBRANNNSA-N 493.028 6.942 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc4c(c3)OCO4)sc3c2CCCCCC3)cc1C 409017510 RVUAPDWGPXAKKD-RWPZCVJISA-N 460.599 6.756 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccccc1 409074976 WACDCBQWRBJVSC-JJIBRWJFSA-N 482.536 5.059 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(C)cc1 409125572 BCWUBGYXVSMBDM-UHFFFAOYSA-N 489.531 5.482 30 40 JKEB O=C1C(=Cc2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)C(=O)c2ccccc21 409136037 WBKHQCFDGHEPJN-UHFFFAOYSA-N 460.302 6.054 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccc(C)cc4)N(CC)C3=O)o2)c1 409160400 YDOOKVPEGFWJAD-NEWZVLFWSA-N 460.555 6.056 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(Sc2ccc(Cl)cc2)o1 409274614 DWTSIFFPYSMZLO-UHFFFAOYSA-N 463.990 6.724 30 40 JKEB Cc1c(C(=O)O)cccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409276539 SJLIXENRJAGFGT-UHFFFAOYSA-N 482.584 5.741 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c([N+](=O)[O-])c1 409313504 CDSVTKKEXHTBDC-NSHDSACASA-N 493.745 5.125 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 409325057 WJCCNHOKACVXHB-UHFFFAOYSA-N 494.349 5.083 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Br)c1 409332233 GJAQXXZCFVSFPG-UHFFFAOYSA-N 493.199 5.155 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(CC)CC)cc1 1531296572 IVIIIYZDHIEPPX-JZCUADNKSA-N 455.400 5.401 30 40 JKEB Cc1ccc(COc2c(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])cc1 1531385287 UYYYUFRQKWOIEJ-UXHLAJHPSA-N 490.519 5.741 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)cc(Cl)c1O 2073830 OQJJVIOVWVAPAB-GQHTZDRWSA-N 493.028 7.096 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1nc2ccccc2s1 2186736 JOPACRFXZYQFHD-UHFFFAOYSA-N 476.530 6.041 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)cc1 3077029 ZLTANEIIIVZXSP-SSDVNMTOSA-N 476.124 6.243 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4O)c(C)c3)nc2c1 3206373 JBZHGBVCBAWVLO-OPEKNORGSA-N 455.739 6.984 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2Cl)cc1 4048064 XERYSQRSGASDII-DXPJPUQTSA-N 465.380 6.982 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 4067408 LLBCCZNEGHXWBA-HHHXNRCGSA-N 459.586 5.619 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1OC 6162475 FXWWEHFJDZHFTF-SANMLTNESA-N 476.573 5.099 30 40 JKEB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1c(COc2ccc(Cl)cc2)n(C)c2ccccc21 6177512 LUUGVTDWHHOKCM-KIVTUJJHSA-N 470.033 5.702 30 40 JKEB S=C1N/C(=N\c2ccc(Cl)cc2)C2(CCCCC2)N1c1ccc(Oc2ccc(Cl)cc2)cc1 8445547 LDNPTGUZIMRZLF-UHFFFAOYSA-N 496.463 7.913 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2Cl)nc1SCC(=O)OCc1ccccc1 8856269 JNOPTSAZBBQNIM-UHFFFAOYSA-N 470.981 6.776 30 40 JKEB Fc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCCCCC3)n2)cc1 8984603 BEGPWOUTWWGGMX-UHFFFAOYSA-N 453.362 5.007 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc(Cl)c3)sc2c1 9046422 RPKRCYUCPWVDND-NRFANRHFSA-N 478.957 6.251 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 9293035 RERIZLTVWAMVMN-HJPURHCSSA-N 490.581 5.428 30 40 JKEB Cc1ccc2c(c1)/C(=N/Nc1nc(-c3cc4ccccc4o3)cs1)C[C@@H](c1ccccc1)O2 9329237 ARKHBTPZKORURD-JSRUYOJZSA-N 451.551 7.205 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9424750 IPGXLGFHDOMNER-IBGZPJMESA-N 452.557 5.169 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 9963723 PZNPRLATQCCUBH-UHFFFAOYSA-N 459.962 5.249 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)c1 13569169 GXWKBAAUGSZOFO-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 13592241 GCPXTLBSNXVMGC-NLFFAJNJSA-N 463.537 5.545 30 40 JKEB C#CCOc1cccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)c1 14408562 KLTIGMDJXBIASL-ZCTHSVRISA-N 462.505 6.265 30 40 JKEB CCOc1cc(Br)cc(/C=C2\S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c1O 15015717 GHJUVWNWLAZYJJ-APSNUPSMSA-N 467.772 5.407 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3/S/C(=N\c4ccccc4)NC3=O)cc2)cc1C 15018567 AFNOJCFCDIHMKD-HZHRSRAPSA-N 457.555 5.213 30 40 JKEB Fc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2/N=C2\CCCc3ccccc32)c(F)c1 15910756 MLRZPJCHCAXGCY-ACLIAFCYSA-N 465.956 6.969 30 40 JKEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)cc1 17041224 GAIDHNANKMHJOQ-HXUWFJFHSA-N 474.542 5.256 30 40 JKEB COCCn1c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1-c1ccc(Cl)cc1 18117224 MQAOSTVCMBONKW-PXLXIMEGSA-N 483.037 5.218 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@@H]3c2cccs2)cc1OC 18198571 LIOJHLYHSAJKFK-SSOJOUAXSA-N 499.592 5.203 30 40 JKEB CCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3cc4c(cc32)OCO4)cc1 18199961 QYGDIPGMRYWMJY-XBBWARJSSA-N 499.563 5.789 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(CC)cc1 19923282 MSQUCULJNLFULK-HHHXNRCGSA-N 476.661 6.120 30 40 JKEB O=C1/C(=N\c2ccccc2)c2ccccc2N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22945533 YLOVWYFCMPRORV-MEIHLTSWSA-N 486.619 5.519 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)SC1=S 26712473 DIDBJUMGZARIHY-WQRHYEAKSA-N 494.407 5.563 30 40 JKEB CSC1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2F)NC(=O)N1c1ccc(C)c(C)c1 32818812 SRWBQZJZNBZPGG-XMMPIXPASA-N 460.574 6.479 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984359 PDEZWDWSJADEAA-UHFFFAOYSA-N 462.329 6.091 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35165015 KEELZUDTRWPZKO-MUUNZHRXSA-N 494.591 5.868 30 40 JKEB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2C)cc1 90443188 TWFMEZWEOBBCSZ-GVAUOCQISA-N 483.593 5.167 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 100077376 PKVHEWOVDKIYOI-KOSHJBKYSA-N 453.941 5.792 30 40 JKEB CCOc1ccc(Br)c(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)c1O 100933769 DKTCILMOHWKJBY-VULFUBBASA-N 464.315 6.077 30 40 JKEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102555650 DOBFINKGVSUMLH-LFVOPCPISA-N 472.722 5.317 30 40 JKEB C[C@H]1CCc2cc(F)cc3c(O)c(CCC4=C(O)c5cc(F)cc6c5[C@@H](C4=O)[C@H](C)CC6)c(=O)n1c23 102709714 PEKRLYBKGACEOS-XXAQJILISA-N 491.534 5.643 30 40 JKEB C[C@H]1CCC[C@@H](N2C(=O)[C@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@H]1C 102757431 LLHBYJHDXPSLDI-RSDIKHOZSA-N 494.529 5.167 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102893604 ADEYCQNKPYPMAD-DFXXOVSGSA-N 498.623 5.120 30 40 JKEB Cc1ccc(/C=N/n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N/c2ccc(Cl)cc2)s1 103457289 LJVBJJDFVUUNOS-BZCDASSZSA-N 454.964 6.263 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 103764347 FONAZUXSFDASIT-KKUKGBFASA-N 495.560 7.280 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(OC(=O)c3ccc(F)cc3)cc1)C1=C(N2)c2ccccc2C1=O 104686118 QYDDMNBCMHNNHV-XMMPIXPASA-N 465.480 5.346 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(OC)c1O 106699245 SYJUUFSLYPXQCH-NVMNQCDNSA-N 450.343 5.673 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@@H]4C)S2)c(C)c1 223602929 LPFCCLYYEJJART-FQOPDIHJSA-N 461.675 7.004 30 40 JKEB Fc1ccc(/C(=C\C=Nc2ccc(C(F)(F)F)cc2)Nc2ccc(C(F)(F)F)cc2)cc1 254309204 NRXODAOGERLGLD-ASAAZIEHSA-N 452.373 7.719 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3ccc(C(=O)O)cc3)S2)cc1 408534245 UMBDZWABAALBFB-XKZIYDEJSA-N 478.957 5.817 30 40 JKEB Cc1cccc(COc2ccc(Br)cc2/C=N/OCc2cccc([N+](=O)[O-])c2)c1 408592542 MKTOQIIAXIEOKH-ZMOGYAJESA-N 455.308 5.795 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)ccc1OCc1ccccc1 408748701 GQUJCAANJKBGAH-WSDLNYQXSA-N 485.392 6.473 30 40 JKEB CC(C)(C)c1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(C(C)(C)C)c1O 408749945 VFBVHZLEHQKEPL-CPNJWEJPSA-N 487.463 6.641 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Br)cc4)NC3=O)c2C)cc1 408761268 DAVNTAORIWINMS-HMAPJEAMSA-N 480.431 6.311 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408781286 BTWNTHPQQIAWPG-YSURURNPSA-N 495.160 5.354 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(-c2ccccc2)n1-c1ccccc1 408787167 SUXWCJXYYATXHA-ULJHMMPZSA-N 469.997 6.998 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S/C1=N\c1cc(C)ccc1C 408906739 JZUUERMPENNJHT-PIINERKHSA-N 487.581 6.415 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc2ccccc2c1 408908053 AOZOLZBGMBPTLU-MUXKCCDJSA-N 476.920 6.220 30 40 JKEB CCCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408909514 DITUPYSVAJUHLE-DRSSFZSDSA-N 465.622 7.012 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1 408914947 ZWEQIIDWBCFQNG-YSMPRRRNSA-N 476.330 6.536 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc(-c2ccccc2)cc1 409079288 JDOQLPWEQQEQQR-DMDQUIKNSA-N 491.704 8.596 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O 409094665 FRVPSDRRVHYXFA-XDHOZWIPSA-N 473.934 5.238 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1Cc1ccccc1 409105080 IZLNQSPVWAHROB-PAPBZEPUSA-N 455.583 5.327 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccc(F)cc1 409193493 DTFAVPGMOQORCC-LQKURTRISA-N 475.545 6.322 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409201632 NEUIMUQKDDZBTG-AFUMVMLFSA-N 464.370 6.219 30 40 JKEB C=CCOc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409276687 VCABLIMMSJVBMR-UHFFFAOYSA-N 474.786 5.557 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409361634 PHWJIMNPIIBRKM-UHFFFAOYSA-N 473.067 5.899 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 409365179 YZYXERJSBKTQFX-UHFFFAOYSA-N 456.612 5.384 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(C)c1C 1531281912 ADXMPASKPLMGQA-WJGWSCHNSA-N 481.438 5.772 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2Cl)cc1 1414693 PSTSUYMCPSEJOD-VWLOTQADSA-N 470.956 5.951 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccs5)nc4c32)cc1 2418118 MNUXYGRNEVUYMT-LJQANCHMSA-N 458.543 5.029 30 40 JKEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccco1 2733890 JXVVDZZGDWMZIB-LJQANCHMSA-N 452.392 5.378 30 40 JKEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cc(C)c(Cl)c(C)c1 2792141 XJBMKYLDHHFZJP-KIBLKLHPSA-N 466.941 5.678 30 40 JKEB Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1Cc1ccc(Br)cc1 4048013 QSFNISSINWWVQX-DHRITJCHSA-N 464.323 5.510 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1 6296736 XEYZNRIUVYNJLO-UTONBFNKSA-N 486.615 7.269 30 40 JKEB Brc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 6473837 SHZIJFSDEHJCLE-BUVRLJJBSA-N 460.339 5.567 30 40 JKEB N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1S[C@@H](C(=O)O)c1ccccc1 8451088 FMQQBADJKRDHJR-MSQNUCTKSA-N 472.532 6.358 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8737867 SMZYYGDHESHPSJ-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB COc1ccc(CCN/C(=N/C(=O)c2ccccc2)[C@H](C)c2ccc(CC(C)C)cc2)cc1OC 8917787 RMRBOHCAKQFYER-JOCHJYFZSA-N 472.629 6.077 30 40 JKEB biogenic Oc1ccc(/N=N/c2cccc(Br)c2)cc1/C=N/c1ccc(-c2nc3ncccc3o2)cc1 8935283 RKQAEKDIADLGPM-PDUDLSLDSA-N 498.340 7.524 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 8996611 XXPXTPPLHMXCRC-NRFANRHFSA-N 450.922 5.717 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193506 ZSFSQQILMUHQFX-NOZRDPDXSA-N 461.359 6.256 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3F)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 13574102 FNHVRHKFMUUKOE-UHFFFAOYSA-N 485.496 6.307 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1ccncc1 14069297 RFGDATDLWUCKBA-QHCPKHFHSA-N 455.587 5.615 30 40 JKEB CCCCN1C/C(=C/c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1 17126723 GKKJKAMKDCHOIM-LRVMPXQBSA-N 489.251 6.363 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19832348 JEQUZSCIXCRXDF-NTKDMRAZSA-N 480.402 5.762 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 19855682 MTRPCGARLSRNPU-RDRPBHBLSA-N 495.431 7.140 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 20263410 LJFDQTGTIPRAAG-VWLOTQADSA-N 478.633 5.303 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)O 40410807 SITSHJMXTJRDSK-HPNZNPLMSA-N 458.727 7.790 30 40 JKEB biogenic,in-vitro CCCCCCCCCCCCCCCCCCNC(=O)COc1ccc(Cl)cc1C 97949757 WBMBXPURRZYABQ-UHFFFAOYSA-N 452.123 8.405 30 40 JKEB CCc1ccc(-c2nc3ccc(/N=C/c4cc(Br)cc(OC)c4O)cc3o2)cc1 98086891 AGFANOUYPXMHMG-DHRITJCHSA-N 451.320 6.285 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)C)cc2)cc1 102369320 FLTXJZDAKKUERF-MOBKVPTQSA-N 462.571 5.680 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl 102506965 AEZNQILYXNSHTH-MOBKVPTQSA-N 491.415 5.074 30 40 JKEB O=C(/C=C1/Nc2ccc([N+](=O)[O-])cc2N/C1=C/C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 102895741 KXPTXHUBDIOEAZ-ADYPVIEZSA-N 480.307 6.273 30 40 JKEB C=CCN1C(=O)/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C(=O)NC1=S 222165195 QPQPGUKEENRWMA-DEDYPNTBSA-N 497.403 5.538 30 40 JKEB CCOc1cc(/C=N\O)cc(Br)c1OCc1ccc(OCc2ccccc2)c(OC)c1 408540543 TVIRCMDQHJXRDD-WGARJPEWSA-N 486.362 5.823 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1c(C)cccc1C 408669391 WGPBKKCSYIZIMS-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3c(-c4ccccc4)[nH]c4ccc(OC)cc34)S2)cc1 408774452 VTLVAIFVPONHQG-HZHRSRAPSA-N 455.539 5.744 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S1 408877257 TZDAATMOVOVGBY-YVLHZVERSA-N 450.789 5.369 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCc1c(Cl)cccc1Cl 408885832 BODRDPOVUDWEBY-UCQKPKSFSA-N 499.419 6.863 30 40 JKEB CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CCOC)C2=C1C(=O)CC(C)(C)C2 408894793 GCLQQXKJJZUUQO-UHFFFAOYSA-N 486.052 6.071 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1c(C)cccc1C 408906914 FCYCSXRZGOPFKZ-ZQUZUHTASA-N 460.574 6.645 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)c2ccccc12 408911772 KOSGFJICAQNGCD-JTXWBVMGSA-N 492.644 7.394 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1 408912185 PVWHBWMKRMZCPE-QFEZKATASA-N 468.897 5.110 30 40 JKEB N#CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(OCC#N)c1 408916811 ZGJYOAJHKOFDKQ-STBIYBPSSA-N 470.554 5.435 30 40 JKEB CCCCN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccccc1 409010619 CORFPBITGKXTNW-LXDPFISSSA-N 480.431 6.644 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 409043374 FBTZGOQQVBQGPG-UHFFFAOYSA-N 475.412 6.958 30 40 JKEB CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1 409089299 ZZFZRNDTNDLRAC-JFDXAFBFSA-N 472.994 5.542 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1cccc(F)c1 409094068 BUACSWJLZXXUPY-BRJLIKDPSA-N 489.301 5.315 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccccc1 409095151 GZEIFCYJHYUDMD-ZYITZIQLSA-N 451.592 5.318 30 40 JKEB COc1ccc2ccc(OC)c(C[C@H]3S/C(=N/c4ccc(Br)cc4)N(C)C3=O)c2c1 409146707 SQHDSMZAHVMOJH-CQGYNDIISA-N 485.403 5.424 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409162533 WSOVYJQIWHESRY-UMZBCJRBSA-N 472.544 5.465 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(Sc3ccc(C)cc3)cc2)SC1=Nc1ccccc1 409244114 XYCYZSPTPIXTDA-PAPBZEPUSA-N 474.651 6.787 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3cccc(C)c3)c2)C2=C1CCCC2=O 409252990 AGKIMHHAQBNSEI-UHFFFAOYSA-N 484.596 5.446 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2O)cc1C(C)C 409285048 VYNDGGNLYQVWNK-UHFFFAOYSA-N 484.600 5.548 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1 409308349 WZBDNLSZRZSDRJ-UHFFFAOYSA-N 482.540 5.814 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1N1CCCC1 409328142 ZQXKWLDRNZSRMT-UHFFFAOYSA-N 493.449 5.998 30 40 JKEB C[C@H](c1ccc(C#N)cc1)N1CCN(c2ccc(C#N)cc2Cl)[C@@H](c2ccc(Cl)cc2)C1 725236924 GTOMRUVXHAYDFH-WXTAPIANSA-N 461.396 6.361 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)cc1C 702586 HEYOGYIAHJZSNG-HHHXNRCGSA-N 485.580 5.532 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1O 1818319 QIOBBWOKDTXRNB-KKMKTNMSSA-N 478.291 7.319 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1O 3115233 JKZQNSWDCIXJDQ-YSURURNPSA-N 458.257 6.175 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(OC(F)F)cc2)S/C1=N\c1ccccc1 3250460 MXDJHBBMKOUECV-VMWSZJTKSA-N 450.510 6.653 30 40 JKEB Cc1cc(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(C)n1CC(F)(F)F 3413802 AGXZOEGISQIJFB-UHFFFAOYSA-N 472.488 5.730 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)c(C)c3)N(C3CCCCC3)C1=O)S2 4081434 RAMQGRGGDZHGMV-SCMILFJUSA-N 479.671 6.619 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)cc1 6246521 KFKWZFDBCSKAFI-UHFFFAOYSA-N 480.549 6.235 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 8845807 IBXFYBIMHUEDCZ-PEBXRYMYSA-N 489.597 5.250 30 40 JKEB Cc1c(OCC(=O)OCc2ccccc2)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 8990991 FHNZSHGBYXBEOZ-AFUMVMLFSA-N 453.494 5.225 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 8997027 FHHMBBAAUGGISM-NRFANRHFSA-N 495.329 5.093 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 9042666 NQCJAPMNXRWPCD-ILBGXUMGSA-N 461.359 6.256 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9046205 MHAYAOBRQHBZJZ-CJJGVWJISA-N 494.632 5.028 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2F)cc1 9089315 FBLGYGCUYQJUFI-NRFANRHFSA-N 455.407 5.936 30 40 JKEB Brc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1 9144530 HRPSPKKVLNQKGD-ZVHZXABRSA-N 450.365 5.277 30 40 JKEB Cc1c(Cc2ccccc2Cl)c(NCCCn2ccnc2)n2c(nc3ccccc32)c1C#N 9210909 JFFJCQRXHJMBNT-UHFFFAOYSA-N 454.965 5.611 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1 9433815 CBGQOSRKGUCIQV-LJQANCHMSA-N 473.268 5.273 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 9462939 IDOWGYXMBQKCCZ-QHCPKHFHSA-N 458.470 5.301 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9994077 XIPMFSKNQZFTFB-HHHXNRCGSA-N 496.563 5.298 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 12660013 XUDTWJGGQFHXCR-FMQZKRLLSA-N 484.765 7.568 30 40 JKEB biogenic C=CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2ccc(OC)cc2)nnc1-c1ccoc1C 12738845 PFLJGSXGIGQJAB-DEOSSOPVSA-N 474.586 5.039 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(Cl)c1 13569479 UOZYZIZVKAVORW-RUZDIDTESA-N 491.971 5.452 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OCC)cc1 16736882 KGFOINBJCPZACP-SANMLTNESA-N 496.648 5.857 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccccc1 16944998 CEGNZMRYZYVPJT-DCFHFQCYSA-N 453.498 5.515 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)cc1C 35646438 HHMIFMIBXIFQGX-NDENLUEZSA-N 453.361 6.218 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)S2)c(C)c1 59459415 INILGRNCHVRTMQ-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB CCCCCCCc1ccc(C(=O)COC(=O)[C@@H](NC(=O)C2CCC(C)CC2)C(C)C)cc1 97995374 BWVIHDDGYLIPLL-QVKCHMKDSA-N 457.655 5.893 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC 100308596 GWHQQHCGXYLVCN-UHFFFAOYSA-N 494.889 11.882 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1cccc2ccccc12 100872345 BZGCTRIDEXCQDG-BPMVYWJCSA-N 494.414 5.749 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 101293936 JIZHNTMMUCMAQR-MRJHHRETSA-N 480.973 5.604 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 102368659 SBCSAHMUZTWBKC-CZNAVJSXSA-N 470.569 5.614 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3cccs3)sc2c1 102727287 XMQMSIWTDCFIER-NHFXJNLRSA-N 480.998 6.200 30 40 JKEB O=[N+]([O-])c1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3[N+](=O)[O-])cc2)cc1 103611624 OSVWNPAPCYTXIT-UOSOPFLXSA-N 464.481 6.595 30 40 JKEB Clc1cc(Cc2ccc(/N=C/C=C\c3ccccc3)c(Cl)c2)ccc1/N=C\C=C/c1ccccc1 104159203 GDJFHTNEKSKXAH-XXQYNTNBSA-N 495.453 9.416 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3c4ccccc4cc4ccccc34)S2)cc(C)c1Br 408763172 ROXIJASNIWHONT-UCQKPKSFSA-N 487.422 7.264 30 40 JKEB Cc1c(/C=C2\SC(=Nc3ccccc3F)NC2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 408848147 QGOFXFCYYJQDIB-OYKKKHCWSA-N 486.528 5.937 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S1 408857931 QIAINQGXTFWYMZ-PXNMLYILSA-N 483.771 5.020 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S1 408868309 LUVGWJRGUSUIMK-HMAPJEAMSA-N 477.973 5.558 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)ccc1OC(C)C 408895932 IZXXTEVFKONWSC-UHFFFAOYSA-N 471.597 6.096 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)cc1OC 408915039 WQHHVQXWSVNFBU-OCHUNGHJSA-N 482.602 5.348 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc(C)c1 408931197 IHWNYSANYNBWDO-RDRPBHBLSA-N 464.993 6.213 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Cl)cc1Cl 408932092 TWOMEWBVDIQGLK-LQKURTRISA-N 471.384 6.168 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccc(O)c(Br)c3)cc1)N2 408943318 RQMJNHLGUARUSD-TULYJACKSA-N 459.387 7.040 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408945225 WGJCPMKWDJWOEC-FMLIKCQESA-N 497.436 7.347 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1cccc(C)c1 408966995 RMFHJFSJJSULGL-PCLIKHOPSA-N 458.583 6.173 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)C(=O)N2C)cc1 408968380 WEGMFVVFNYCCMO-CIYPEPIYSA-N 487.669 7.024 30 40 JKEB CCOc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OCc1cccc(C)c1 409025230 OFDYXRBAKUICTQ-STKMKYKTSA-N 487.603 7.576 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)o1 409079629 LKDWTEORFOOAQZ-NKZWWHGNSA-N 455.023 7.457 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 409122639 AKUZYWUIDHQSHN-RQZCQDPDSA-N 472.155 5.958 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 409127495 MWGVEINPVAPWNM-FQEVSTJZSA-N 474.340 5.037 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1Cl 409214510 YAQJAWDRLMZRNX-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409251379 PUQMNTGEUXILQI-PXLXIMEGSA-N 482.558 5.747 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(F)cc1 409276616 UEPRYNPIKOBRBK-UHFFFAOYSA-N 480.337 5.322 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O 409300032 UAOZPAKCRNKWCH-UHFFFAOYSA-N 493.519 5.354 30 40 JKEB CC(C)(C)COc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409300761 AXIFMOYANBEHOI-UHFFFAOYSA-N 485.971 6.770 30 40 JKEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc2ccccc12 409340969 CRXHDDTZMJDQMS-UHFFFAOYSA-N 485.927 5.379 30 40 JKEB COc1ccc2c(c1)c(CN1CCC[C@@H]1c1csc(Nc3cc(C#N)ccn3)n1)cn2C(C)C 585294010 CTJJTLJIYWRRAG-XMMPIXPASA-N 472.618 6.035 30 40 JKEB N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3c[nH]nc3-c3ccc(Cl)cc3)n2)cn1 585295114 MCSYSLUFKRNGKB-QHCPKHFHSA-N 455.953 5.472 30 40 JKEB FC(F)(O[C@](F)(Cl)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccccc1 670431620 OBTYBFSLVPTXCB-LBPRGKRZSA-N 495.062 6.987 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(Sc2ccccc2)cc1 1531169526 UVCJTMKPUQXPIF-YUMHPJSZSA-N 492.442 6.490 30 40 JKEB COC(=O)[C@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383389 IHRRQZOQPKPCPU-AYLNWMBDSA-N 496.350 5.193 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCCCC2 674758 LULYLQDGOSHEJK-KDOFPFPSSA-N 475.496 5.591 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(Cl)cc3)sc2c1 1451992 QGCCUYRCBAQVSE-NRFANRHFSA-N 478.957 6.196 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 2068990 ZUFJOXABNUXPKC-HXNPFYCNSA-N 467.506 6.663 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2C)c1O 3206370 RAKQKGIVBKUMAE-LGJNPRDNSA-N 465.347 6.729 30 40 JKEB Cc1cccc(Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(N3CCC(C)CC3)n2)c1C 6443252 IARPHJDZTQJZLK-MZJWZYIUSA-N 484.435 6.221 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)OC1CCCCC1 6445011 GPKFFHNAJGLDOP-UHFFFAOYSA-N 497.447 7.562 30 40 JKEB CC(C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 8396102 DNDBPSBNQHWMSF-VXLYETTFSA-N 457.349 5.344 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc4c(Br)cccc34)c2C#N)C1 8832422 OSZBXIPWTBYGPI-AWEZNQCLSA-N 467.432 6.939 30 40 JKEB Clc1cccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)c1Cl 8872390 BOYVTLOZICWZKU-AFUMVMLFSA-N 472.380 5.085 30 40 JKEB COCc1cc(C)nc(N/N=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)c1C#N 8916906 BWCXYVJZOPGLBM-IPBVOBEMSA-N 473.335 5.879 30 40 JKEB CCCCOc1ccc(C(=O)/C(=C/c2cccc(Br)c2)c2nc3ccccc3o2)cc1 9030805 LTHNOMWADUQFTM-XLNRJJMWSA-N 476.370 7.193 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 9046911 KMXRAGPXFJBIOW-HXUWFJFHSA-N 466.440 5.497 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc1 9259676 ODPVXEMJNHLFJW-ODLFYWEKSA-N 454.891 5.198 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(F)cc1 9375214 SQJCBPIVPJKIOO-OAQYLSRUSA-N 492.459 5.086 30 40 JKEB O=C(/C(=C(\S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1cc(Cl)ccc1Cl 9403912 NLKBMPCLHRUFGE-UHFFFAOYSA-O 484.400 6.647 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 9504146 CFFNHPNYXREOMJ-VWLOTQADSA-N 466.622 5.101 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(OC)cc3)C4=O)c2c1 11868941 PFCRHEZVPTXRBU-MXAYSNPKSA-N 470.477 5.984 30 40 JKEB biogenic N#Cc1c(-c2c(Cl)cccc2Cl)noc1-c1cn(-c2ccc(C(F)(F)F)cc2)nn1 12338669 NLKFUWVZVRTXLM-UHFFFAOYSA-N 450.207 5.787 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc(SC)c3)N(C)C2=O)ccc1OCc1ccccc1 12630232 BSUCMSYGDPCTFP-BOSNEQTGSA-N 476.623 6.230 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2O)c1 13286119 DOOOHCBGPRPDCE-NPGCFZLRSA-N 480.014 6.533 30 40 JKEB CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 13567185 ZLCITBUWGCURJY-HFJWLAOPSA-N 469.541 5.074 30 40 JKEB Clc1ccc(/C=N/c2ccc(-c3nc4ccc(/N=C/c5ccc(Cl)cc5)cc4[nH]3)cc2)cc1 14921206 BDIMWEKWLYGUGG-RVSCTIAXSA-N 469.375 8.038 30 40 JKEB COc1ccc2nc(/C=C/c3ccccc3)cc(N/N=C/c3cc(Br)ccc3O)c2c1 16227747 RVOSIAJQBJTYMJ-UPNTTZCHSA-N 474.358 6.328 30 40 JKEB C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nn(CC(=O)Nc2cccc(OC)c2)c1=S 16769652 WBBNPFUEPJXQLU-UHFFFAOYSA-N 478.405 5.166 30 40 JKEB C=CCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 22111024 NORGMLLAMZYDLO-UHFFFAOYSA-N 454.745 5.019 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1C 24080884 DDSMQHKXHFRXAI-RUZDIDTESA-N 464.606 5.012 30 40 JKEB CCN(CC)c1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 31829222 LHZNRCHJQMWRLC-YUMHPJSZSA-N 494.020 6.601 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 35147484 BYOAZLFJNDXOMD-RUZDIDTESA-N 481.508 5.206 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164306 UZQBLUAPEJPUAO-GDLZYMKVSA-N 494.591 5.489 30 40 JKEB COc1cc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)cc(OC)c1OC 40161459 WZPRANWPQWCBNB-UNOMPAQXSA-N 453.498 5.494 30 40 JKEB Cc1nc(C2=C(N)N(C[C@@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CC2=O)sc1C 43746959 ULCIZPKXBYEOTI-DOUMQJFESA-N 477.718 6.106 30 40 JKEB CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC 59675011 WDNQRCVBPNOTNV-UHFFFAOYSA-N 460.724 8.673 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 100340504 ASCWGEMODSKYOK-JBCNATCCSA-N 498.413 5.249 30 40 JKEB C=CCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366499 VRLSPELHKZIVOR-KQWFOQFISA-N 452.635 6.015 30 40 JKEB CCOc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 100822241 LGLQPAWHDFJHII-JVCXMKTPSA-N 488.609 5.753 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102500141 HLYLCIJEIRCRTO-NHFXJNLRSA-N 468.387 5.240 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1 102500804 WPEUWDHGWKUDPK-ONQGDUAMSA-N 495.531 5.495 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1C 102533025 CNULYUZUPPINFU-CZNAVJSXSA-N 478.633 5.246 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1 102885163 MDHUZFSYUUXUPU-CJJGVWJISA-N 480.520 5.184 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(Br)cc1 108234156 KRHHRJHBSRDDSP-UHFFFAOYSA-N 478.799 5.434 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C(=O)O)c3)C2=O)cc1 110708511 OODWZCJAUWONNO-KQWNVCNZSA-N 483.655 6.838 30 40 JKEB COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 253497803 CCKNOAYOJLVIGT-NFWODBOBSA-N 474.588 6.263 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NN=C/C(=C(/Cl)c1ccccc1)c1ccccc1 253616943 XBICWMYYYTWLTG-ZMPFNMKOSA-N 490.825 6.727 30 40 JKEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cc1OCC 408633180 MBJYNIWSMJTBNZ-QNGOZBTKSA-N 483.977 5.247 30 40 JKEB COc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)ccc1OCc1ccc(C)cc1 408724485 ANFBMUDBTMWKLD-WCMJOSRZSA-N 476.532 5.465 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cc(/N=N/c2ccccc2)ccc1O 408786265 NNESSQSCFGQBDA-DYKZNOLMSA-N 469.353 7.006 30 40 JKEB O=C1NC(=Nc2cccc(C(=O)O)c2)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408811163 LEYQTBMMUBAVDK-BKUYFWCQSA-N 464.930 5.509 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC 408813960 GFPNPYOCQVRNEP-BOPFTXTBSA-N 477.767 5.015 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@@H]4C)C3=O)cc2)c1 408863270 LNPTZHLGHHOKPW-SNUHBVBISA-N 496.676 7.757 30 40 JKEB O=C(O)COc1cccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)c1 408867044 INNWICACZUESLP-ZHUSSGSBSA-N 454.523 5.226 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cccc(Br)c2)S/C1=N\c1ccccc1 408873804 XDEAWADSGRVSSZ-RXQVSFMMSA-N 455.421 6.632 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)c2ccccc12 408906928 FEFLBLUOMDZSDX-YHCBUDJDSA-N 478.617 7.604 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408936052 JTQNJJRXPUZMEX-SOVABRKISA-N 497.038 7.636 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)S/C1=N\c1ccc(Br)c(Cl)c1 409004630 PJIIKQPOZJIPGY-UYLZVCPASA-N 473.779 6.596 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O 409068600 UKDDQOXMZOHLJL-XDHOZWIPSA-N 474.922 5.448 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc(OC)c1O 409081386 NWVWRFVQJWZYPQ-ZBZBGTHFSA-N 496.629 5.896 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1Br 409093264 ZPMKIIHEHPPJMS-UUYOSTAYSA-N 463.356 5.985 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 409129192 RBGHZPMAKIVYTJ-LJQANCHMSA-N 492.330 5.176 30 40 JKEB CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1cccc(C)c1 409135153 VAMTVZOGTTUJSD-UHFFFAOYSA-N 490.357 5.131 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)S/C1=N/c1ccc(F)cc1 409244077 XGYSBLMDCNHBRE-UHJMDALESA-N 469.006 7.254 30 40 JKEB Clc1ccccc1COc1c(Br)cc(/C=N/Nc2ccccc2)cc1Br 409262198 FTDLOKCYALRTBA-WYMPLXKRSA-N 494.614 6.890 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OC(C)C)cc12 409292864 IICRNVDNXDGDIF-UHFFFAOYSA-N 498.495 5.396 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)ccc1O 985528 KBPCIBGIMZXRQJ-UHFFFAOYSA-N 485.624 6.599 30 40 JKEB C(#Cc1c2ccccc2c(C#Cc2ccccc2)c2c(-c3ccccc3)cccc12)c1ccccc1 1577902 IOUDITRMTZFLAB-UHFFFAOYSA-N 454.572 8.460 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccccc1F 3284968 PUXKXVVOLYQNOC-LBPRGKRZSA-N 451.354 5.696 30 40 JKEB Brc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc6ccccc6c5)nc4c3)o2)cc1 3659573 BAPTXBGMCVLAIR-OCSSWDANSA-N 493.360 8.421 30 40 JKEB Cc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)c(C)c1 3663354 RCSPGPQYFUSPJV-RPPGKUMJSA-N 482.030 6.754 30 40 JKEB O=C(/C=C/c1ccc(OCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1)c1ccccc1 5835932 PGRWJZWSBPJOHK-LKNRODPVSA-N 488.583 7.327 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 6196506 LKEAAAZPVPTALR-SANMLTNESA-N 490.600 5.345 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Oc1ccc(Cl)cc1 6474343 NWWHWHMSADHNOO-UHFFFAOYSA-N 456.954 6.638 30 40 JKEB CCOc1ccc(/C=N/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc2)c(O)c1 8399585 DSWGDKOWXNTTIL-GQCRFCPSSA-N 491.591 6.906 30 40 JKEB Fc1ccc(Nc2nc(N/N=C/c3ccc(-c4cccc(Cl)c4)o3)nc(N3CCCCC3)n2)cc1 8443297 ZVKIXFOBIXHTHR-LQKURTRISA-N 491.958 6.104 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(CCCOC)c2C)nc2scc(-c3ccco3)c2c1=O 8668915 IQDMTQRLTVFRLZ-UHFFFAOYSA-N 497.642 5.334 30 40 JKEB O=[N+]([O-])c1ccc(CO/N=C(\c2ccc(Br)cc2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 8782012 GMRXPKUBGDDUFO-ODTZGDBOSA-N 485.765 6.735 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 9020021 GRKTZGJJWPTPPP-NDEPHWFRSA-N 490.559 5.748 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc(Cl)cc1Cl 9144488 ZKNXWZBTSBFMNU-UQQQWYQISA-N 464.765 5.961 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312748 WNMGXYKVEGMYJI-PPHZAIPVSA-N 467.565 5.912 30 40 JKEB Cc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 9608871 ZCJSOYZUBCTIDD-NRFANRHFSA-N 475.589 5.710 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)ccc1OCc1ccccc1 12349625 FCRXGDWDARSNSH-MUUNZHRXSA-N 483.564 6.204 30 40 JKEB C=CCn1c(SCC(=O)N(C)Cc2ccccc2OC)nc2cc(-c3ccccc3)sc2c1=O 12809567 JYTRTGPANPWFKR-UHFFFAOYSA-N 491.638 5.070 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(C)cccc3s2)c1 13068219 ARAAFUNXONYVGR-UHFFFAOYSA-N 463.584 5.238 30 40 JKEB COc1ccc(Nc2nc(N/N=C(\C)c3ccc(F)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921180 OHXHVXDHKJJPTR-IBBHUPRXSA-N 488.483 5.251 30 40 JKEB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2cc3ccccc3o2)cc1 15018944 BILNCWIEFYGTGG-UHFFFAOYSA-N 465.538 5.591 30 40 JKEB CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3Cl)n2)cc1 16728828 WBMRHXPQAWGEQO-UHFFFAOYSA-N 462.924 7.374 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 16735028 NIWXZDKCCDRWBB-MHZLTWQESA-N 494.522 5.578 30 40 JKEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 17173020 GLPXUQPDTISTAI-QHCPKHFHSA-N 499.636 5.828 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 18145809 AESNTBXXXGZPSO-VWLOTQADSA-N 493.534 5.983 30 40 JKEB O=C1/C(=C/Nc2ccccc2C(F)(F)F)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21 20575856 NBCHCHQOZKRXBE-WQRHYEAKSA-N 482.480 5.392 30 40 JKEB N#Cc1cc(-c2c(C(=O)Nc3cccc(C(F)(F)F)c3)oc3ccc(F)cc23)cn(C2CC2)c1=O 32913475 YWYOPJXTMQULJH-UHFFFAOYSA-N 481.405 5.878 30 40 JKEB N#Cc1ccc(Oc2cccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)c2)cc1C#N 35140482 COTCPMLPZOIYMR-MUUNZHRXSA-N 492.918 6.657 30 40 JKEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646828 VJAMZGPNVFXWDY-WQRHYEAKSA-N 459.405 5.765 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)S/C1=N\c1cccc(C(=O)O)c1 35656539 SYRFNYZBQLETMQ-KIZKDISCSA-N 492.984 6.241 30 40 JKEB CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 59106057 ZEDDNYDLCJKYQC-VCHYOVAHSA-N 465.344 5.277 30 40 JKEB CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 59415307 GCGPCCBFTOUOSH-AKLWJSIYSA-N 468.770 7.802 30 40 JKEB biogenic Cc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1[N+](=O)[O-] 100102748 CASKYZAQVMFANA-UZWMFBFFSA-N 491.978 8.432 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102489989 VHDRWHVCHOGKFA-PGVNHDJNSA-N 476.579 5.610 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102542229 KHVWZZWBAKUMED-MOBKVPTQSA-N 485.521 5.448 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102641619 CAKIAZIEMFVTQC-IIHDFJPDSA-N 473.525 5.014 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102708154 FQLVQKCHLQFEBH-ZHHPLPSFSA-N 486.593 6.376 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 104319398 IFGQHPRXNWDJOT-JGCGQSQUSA-N 496.179 9.703 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C1\C(=O)Nc2ccccc21 104374413 MZZLJMKUDUNTKT-UHFFFAOYSA-N 472.743 7.068 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/c1ccc(/C(C)=N/Nc2ccccc2)cc1 105871938 KBYUJCGQMAGWBU-QBFJFZFWSA-N 459.018 7.125 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 221817037 WSPQMCGMGOQIBH-UCRATNTFSA-N 453.582 6.013 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(CC)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260565076 GSEIPDGBZCXGEF-SZDZZQCSSA-N 461.675 7.121 30 40 JKEB CCOc1cc(/C=C2\CCCC/C(=C(/O)C(F)(F)F)C2=O)cc(I)c1O 408562739 BAJBTGMADSJRGL-SFXQBQATSA-N 482.236 5.296 30 40 JKEB Cc1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1C 408586382 BPBASHHXLAWWKT-NDCOSSLMSA-N 485.587 5.629 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C)c1C 408595775 OAOMUSQOOCSSTB-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4C(=O)OC)c3C)S2)cc1 408753159 IGPQLRFGOWRWHM-HAHDFKILSA-N 459.571 5.335 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)c(C)c1 408779284 CTKBXGIAIPOSEH-ONUIUJJFSA-N 486.641 5.439 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408879662 DLEKJHSGFMCEMA-YSURURNPSA-N 450.709 5.245 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCc1ccc(Br)cc1 408935977 FJSFZOWOAFFLHQ-LZYBPNLTSA-N 450.716 5.396 30 40 JKEB CCCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cc(C)ccc1C)CCCCCC2 409013427 KIQIESOVLRSWQO-NDZAJKAJSA-N 474.670 7.816 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(OCC)c(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409035810 QRIGQIXMTOOARZ-UHFFFAOYSA-N 496.604 5.795 30 40 JKEB C#CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC 409084324 BFDWAWTVGXYOQN-WEOUEGTISA-N 454.551 5.906 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1 409106513 MMHJJXVBNFRSNY-RPPGKUMJSA-N 490.394 5.555 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O 409173164 LLTUCLFFOGUJEO-DHRITJCHSA-N 467.525 5.937 30 40 JKEB C=CCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OCC 409200002 GLKCJLWEVSDPBR-YZSQISJMSA-N 452.348 6.956 30 40 JKEB C=CCc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(OCC)c1OCC 409210184 IOMONSFYDDPMHO-WBDLXYTISA-N 450.648 7.047 30 40 JKEB COc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409304583 LSPIBLSKFYNJNX-UHFFFAOYSA-N 469.166 5.480 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OC(C)C 409307738 VYVJIDYUDHPPAF-UHFFFAOYSA-N 497.551 5.886 30 40 JKEB CCCOc1c(I)cc(/C=C2/Sc3ccccc3C2=O)cc1OCC 409311405 ZQNYKVYKDOBEGW-LDADJPATSA-N 466.340 5.808 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)ccc1OCC(C)C 409337384 SZYFDSXXWBXQCS-JMIUGGIZSA-N 474.966 5.363 30 40 JKEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 1531092132 ZLARWUYHCGQMQR-WGARJPEWSA-N 484.394 5.172 30 40 JKEB CC[C@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531337314 XHZAKOAXFXYDCN-SDMWNUMWSA-N 499.453 5.798 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C(C)C)O[C@H]1c1cccc(OC)c1OCC(=O)O 2037879212 FSQMQOZTSPLADE-MHOPESGUSA-N 458.982 6.274 30 40 JKEB CSc1nn(-c2cc(Oc3cccc4ccccc34)nc(-c3ccccc3)n2)c(N)c1C#N 2182901 AGUQHEBHZIRNFF-UHFFFAOYSA-N 450.527 5.451 30 40 JKEB N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 2439278 PGRGUXLYPSQVTB-UHFFFAOYSA-N 470.960 5.772 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1O 3032292 OERCDVYVGKTVFF-BRJLIKDPSA-N 451.320 6.339 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3C)n2)cc1 8414340 ZRBWSDBHLFMKLI-UHFFFAOYSA-N 491.922 6.340 30 40 JKEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)[N+](C)(C)CC3)OCO2 8817009 MHEZYHZZFQRPBU-UVGLTOONSA-N 494.696 6.866 30 40 JKEB biogenic O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)c1cccc2ccccc12 8926081 LOUQJDNADCMJKU-IGABIVQWSA-N 478.595 8.092 30 40 JKEB COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 8968646 QJCIJVDZHZLZKJ-QFIPXVFZSA-N 474.479 5.409 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)sc1C 9240497 BTHPJDZXUHEQAO-GOSISDBHSA-N 469.360 5.305 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3ccc(I)cc3)o2)c1 9262021 YWXGPJMWJDODQU-KEBDBYFISA-N 467.650 5.559 30 40 JKEB C=CCN1C(=O)c2ccccc2N[C@H]1c1cn(Cc2ccccc2)nc1-c1ccccc1OC 12557360 ZZHLQVAXQQXTKI-HHHXNRCGSA-N 450.542 5.360 30 40 JKEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 12874367 KWAQHRNDGOWNGW-VVHQKKOLSA-N 488.672 5.045 30 40 JKEB O=[N+]([O-])c1ccccc1COc1ccc(Br)cc1/C=N/Nc1nc2ccccc2s1 13546246 PPQMUROVCSXHMJ-FSJBWODESA-N 483.347 5.992 30 40 JKEB Cc1ccc(COc2ccc(/C=N/N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 14407959 WIDPJBQTVRWZSF-JKAGUAMTSA-N 498.582 5.800 30 40 JKEB CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=N/c4ccccc4)cc3)cc2)cc1 16638581 USSQMTCDHCPBOM-SCUPENOCSA-N 491.591 8.641 30 40 JKEB C=CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 19804499 PRBZDBWAQYCMQB-IBGZPJMESA-N 456.325 5.300 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 20146194 MFADGQGQJIZEDY-BXKMTCNYSA-N 478.570 5.504 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 21775360 RBZYLGSBSQJZIS-DEOSSOPVSA-N 456.546 5.111 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 33881983 JGSJQDISELNWDP-UUYOSTAYSA-N 494.956 5.517 30 40 JKEB CC(C)(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCC2)cc1 35671334 TZEBUTLCUPGKJM-XMMPIXPASA-N 479.024 6.325 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(OCC)c2)SC1=S 83293154 JNCNHBDBXBHARM-JLPGSUDCSA-N 461.608 6.205 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(C)=O)cc2)c1O 98085887 YDFUFFJFCBJFJC-AWQFTUOYSA-N 456.134 5.025 30 40 JKEB CCCCCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4 100069799 MGRYYSZIVJADES-UHFFFAOYSA-N 466.676 6.345 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N/c1ccc(C(=O)O)cc1 100927136 FZEMKTPJSRCRJJ-YJKXVVNXSA-N 482.901 5.230 30 40 JKEB Fc1ccc(/C=N/N=C(C(=N/N=C/c2ccc(F)cc2)/c2ccccc2)\c2ccccc2)cc1 100951584 DUSBNFIORNZSRB-LXHXTLHASA-N 450.492 6.311 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)o1 102506206 WQTSHXOGQZXWFX-WOOAAIBNSA-N 468.893 5.617 30 40 JKEB CSCCCN1C(=O)/C(=C/c2cccc(Br)c2)S/C1=N\c1ccc(C)cc1C 102923050 XLLRPMPQDCCNFS-NJMAKWBESA-N 475.477 6.423 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 102931319 YOBBYNSMQXJTOK-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2 102948787 YBOXMHBGAXXTIR-GDLZYMKVSA-N 489.619 6.960 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 104105132 LFYLSCXJLMIIKK-MRJHHRETSA-N 482.414 5.548 30 40 JKEB CCC[C@@H]1[C@@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@@]1(O)C#Cc1ccccc1 106587196 BKJQDSATKUPWJM-ATIZSFMBSA-N 455.598 5.679 30 40 JKEB N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C2=O)c(C#N)c1C1CC1 113560910 PBBUWQVWEXJSQO-PEKPAEBVSA-N 493.552 5.124 30 40 JKEB CC(=O)O/C(=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F 118925535 WBOCSECWRUWDNA-FYEIUWQKSA-N 496.566 6.076 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 408533373 YGJVIKGEUSTARV-KQWNVCNZSA-N 494.594 5.053 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)ccc1OCc1cccc2ccccc12 408692532 ONOYLOMGKUTYNW-NDZAJKAJSA-N 464.569 6.633 30 40 JKEB COc1ccc(-c2nc(/N=C/c3cc(OC)c(OC)c(OC)c3)sc2-c2ccccc2)cc1 408721849 ALNVBFPJHUVHOI-JVWAILMASA-N 460.555 6.262 30 40 JKEB CCOC(=O)CCOc1ccc(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1OC 408733271 WUHXIODSLFFPOK-BMWVXGTQSA-N 482.352 5.048 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(N4CCCCC4)o3)S2)cc(C)c1Br 408758531 LWIAKUNMNSQMTI-ATVHPVEESA-N 460.397 5.541 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1cccc(C)c1 408864434 VTXAJFURLXLESY-CFRMEGHHSA-N 479.001 6.436 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 408874196 AEBQKIHRMBBKON-MYYYXRDXSA-N 488.971 7.103 30 40 JKEB COc1cc(Cl)c(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1OC 408911386 NHNGODRVUVXPAF-FLSMQFACSA-N 464.974 6.161 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCc1ccc(C)cc1 408931116 HJORBQLXTDNEOU-OGLMXYFKSA-N 495.417 5.932 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1OC 408941243 OZSGJENFUYXSDO-YEDSOTCOSA-N 473.016 7.633 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408952611 LXVQJGIUBIDSGM-MFKUBSTISA-N 488.012 6.633 30 40 JKEB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1OC 408961490 CMPMDDBBTQHXHK-HWQJWEFDSA-N 479.371 5.666 30 40 JKEB CCCCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1OC 408972675 QOHLFKCJTLYJQY-TWKHWXDSSA-N 490.669 7.598 30 40 JKEB N#Cc1c(N)nc2c(c1-c1ccc(OCc3ccc(F)cc3)c(Br)c1)CCCC2 408976488 AYTRKTKNQPXWFY-UHFFFAOYSA-N 452.327 5.562 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)SC1=Nc1ccc(Br)cc1 409016308 RDEKEPKWFXAGMF-CUVVSLBBSA-N 454.349 5.179 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(F)cc1 409033897 GAAVUYHZCZIWGW-KYMQWJLESA-N 452.345 5.847 30 40 JKEB N#Cc1c(/N=C\c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)sc2c1CCCC2 409063095 GUSHHKGHZQYHBW-NVJOKUIPSA-N 462.937 6.777 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)C1=O 409147351 VYPOBSOJMSAZDF-JMIUGGIZSA-N 485.790 5.775 30 40 JKEB COc1cccc(/C=N/c2ccc(Br)c(C)c2)c1OCc1ccc(C(=O)O)cc1 409188043 WOJLVUZJQAQOFT-DHRITJCHSA-N 454.320 5.794 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409213181 SQVZUUKIOOFDGD-WYMPLXKRSA-N 455.854 6.325 30 40 JKEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc2c1OCO2 409278310 CWCYXOXHSXTIKD-UHFFFAOYSA-N 473.872 5.083 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(C)(C)C)ccc2ccccc12 409279168 GDNQDZABQZLZRH-UHFFFAOYSA-N 492.417 6.182 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccccc4C#N)o3)cc12 409284977 SLKWWFOOUKLUIC-UHFFFAOYSA-N 486.487 5.832 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2c(C)cccc2C)c1C 409313760 IWQTYEYSKMBGKO-UHFFFAOYSA-N 491.433 6.018 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409352534 ZMTQAFYDTKHWIJ-LJQANCHMSA-N 485.613 5.148 30 40 JKEB C=C/C(=C\C(=C\OC)OC)CCN(C)CCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C 936069028 FYLCLDNEXUNWET-XMZJZMIHSA-N 456.627 5.470 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc(-c5ccccc5)ccc4o3)cc2)c1O 2067488 ORCNWJPGXBTWNX-STBIYBPSSA-N 479.492 6.925 30 40 JKEB C(=N/c1ccc(-c2ncc(-c3ccccc3)o2)cc1)\c1ccc(-c2ncc(-c3ccccc3)o2)cc1 2801737 KJAHDQRARWKSGC-BIZUNTBRSA-N 467.528 8.081 30 40 JKEB COc1cccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3o2)c1 3066544 JVMNJKZGMPCERE-OPEKNORGSA-N 451.866 6.138 30 40 JKEB O=C(Oc1cccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1)c1ccc(Cl)cc1 3641145 KDMIVAKTPSDNMJ-MUUNZHRXSA-N 495.987 7.426 30 40 JKEB O=C1C=C2C(=N[C@]34CCCC[C@H]3[C@H](c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 5940319 IXGQAFZANVLSEL-YBAOVTMCSA-N 468.600 6.913 30 40 JKEB COc1cccc([C@@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 8415173 FDERFNJBMMJLSN-JOCHJYFZSA-N 482.527 5.225 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccc(F)c2)cc1 8817997 DLCOXICTLSAXGL-QFIPXVFZSA-N 490.512 5.236 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc(F)c2)cc1 8817998 DLCOXICTLSAXGL-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB O=C(/C=C/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923592 XYOMLCXWRJQOMQ-XPROPMBVSA-N 478.375 5.957 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1cccc(C#N)c1 9197465 HUGXEHGEJZCNOO-VFLNYLIXSA-N 488.802 6.620 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 9264889 YRRORSFOFBFOQR-IBBHUPRXSA-N 488.469 7.216 30 40 JKEB C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccc(-c2ccccc2Cl)o1 9379792 CUMSEMAOUHCLMM-BNEICHJSSA-N 479.989 5.671 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccccc2F)nc1C 9592232 YRXQYUQYJREXOX-FQEVSTJZSA-N 490.512 5.098 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(c1-c1ccc(Cl)cc1)CCCC2 12659677 CMMXKBSIHHOYTR-UHFFFAOYSA-N 469.944 6.161 30 40 JKEB N#Cc1ccccc1-c1ccc(CSc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)cc1 12743851 LNWIKBSCLKMZPX-UHFFFAOYSA-N 494.624 5.396 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567225 ILRNKHRSMVQWOI-IQGLISFBSA-N 457.505 5.122 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCCC3)=NC2=O)cc1C 13809956 BTBAGDVRBXHMNC-LGUFXXKBSA-N 498.652 6.259 30 40 JKEB COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccccc1Cl 16195745 YLJJPOONMRGHEF-OPEKNORGSA-N 486.753 5.610 30 40 JKEB COc1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)ccc1NC(=O)c1cc2ccccc2o1 16195948 XNPVCDAUOATMEA-BRJLIKDPSA-N 465.849 5.712 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(=O)Cc3ccccc3)s2)ccc1O 16806424 QWUCVLCSWDCYMG-OGLMXYFKSA-N 486.597 5.850 30 40 JKEB CC(C)c1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)c(Br)c1 17083997 RHNWCYWBLWEREY-UHFFFAOYSA-N 474.182 5.316 30 40 JKEB C=CCc1cccc(C2N(Cc3ccccc3OC)CCCN2Cc2ccccc2OC)c1O 19326096 HEZGUTATCZEQCE-UHFFFAOYSA-N 458.602 5.545 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 24080661 NHZUUYMVPMCDAO-VWLOTQADSA-N 478.633 5.221 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1cccc(C)c1 28615353 BSDXDCJJPQHALO-JXAXBCJLSA-N 458.052 6.813 30 40 JKEB Cc1ccc(Sc2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)cc2[N+](=O)[O-])cc1 32124820 QCJRJTQSQOOGLL-ZMFRSBBQSA-N 476.583 5.587 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)S2)c1 32916759 IROBVWAQBXBRMZ-RGVLZGJSSA-N 498.358 6.126 30 40 JKEB CCc1ccc([C@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164308 UZQBLUAPEJPUAO-LJAQVGFWSA-N 494.591 5.489 30 40 JKEB O=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1c1ccccc1 59958888 QQYMRUFVXBZUQE-DZNDYGJHSA-N 466.522 6.194 30 40 JKEB C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96115179 TXPVVWXKDCBTMK-IBGZPJMESA-N 470.477 5.267 30 40 JKEB biogenic Cc1ccc(C)c(N/C=C2/C(=O)c3c(Oc4ccc(Cl)cc4)cccc3[C@H]2c2ccccc2)c1 100132535 NREOEHAAGOOKNA-RFZPLYKNSA-N 465.980 8.073 30 40 JKEB CCCCCCCN(CCCCCCC)C[C@H](O)c1ccc2ccc3ccc(Cl)cc3c2c1 100353315 ZJIJFFKMIRWGQS-PMERELPUSA-N 468.125 8.923 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/c1cccc2ccccc12)c1sc2ccccc2c1Cl 100392201 LYYNYAOCGNHWGS-KCSSXMTESA-N 491.999 8.831 30 40 JKEB CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C)cc3C)C(=O)c3ccccc32)cc1 100822218 QFQDDSCRIXMYNE-COOPMVRXSA-N 460.555 5.072 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1O 100953478 SBYMDMJEDONQOI-DGLVQCRBSA-N 459.502 6.771 30 40 JKEB Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 101379566 MFRIGXQZFJKIOA-BGVLTHFVSA-N 482.609 5.679 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102486793 MWMIEGXSKJCZEI-CJJGVWJISA-N 470.569 5.616 30 40 JKEB O=C1/C(=C/c2ccc(N3Cc4ccccc4C3)cc2)S/C(=N/c2ccccc2)N1C1CCCC1 103710596 QNWCEKJFZUJZOK-IFSURCIMSA-N 465.622 6.753 30 40 JKEB CCCCCCCN(CCCCCCC)C[C@@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 104319388 JTDWRJMFJVNVKD-SSEXGKCCSA-N 468.125 8.923 30 40 JKEB CCCCCCCCCCC[C@H](C[C@@H]1OC[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O 229711638 JILNSEQYEHCRJU-HFLBTKGNSA-N 481.762 7.355 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4[C@H](C(C)C)CC[C@@]4(C(=O)OC)CC[C@]32C)[C@]1(C)CCC#N 253505274 SSMJLECJBRBDME-VEFNTJBSSA-N 467.738 7.957 30 40 JKEB biogenic,in-vitro COCCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)SC1=Nc1ccccc1 260572226 UASSDAZIQVDTMZ-UMAXQCIBSA-N 491.701 6.828 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c(C)n1-c1ccc(Cl)cc1 408589862 NFFGPQHUDFSOOY-HNSNBQBZSA-N 475.979 8.297 30 40 JKEB Cc1ccc(COc2ccc(/C=N/OCc3cccc([N+](=O)[O-])c3)cc2Br)cc1 408593482 PVEWHPNXDMEKQK-ZMOGYAJESA-N 455.308 5.795 30 40 JKEB Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 408596472 ZOLWPIHYXLVHMO-KBVAKVRCSA-N 453.517 6.235 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 408731512 LFJKAKINDZYQFN-LTGZKZEYSA-N 484.555 7.924 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(C)c4C)NC3=O)c2C)cc1 408784469 CGAAINDRURDCKS-IWIPYMOSSA-N 473.598 5.779 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C\c2cn(Cc3ccccc3)c3ccccc23)sc2c1CCCC2 408806801 BUJZUYQWEZKCIH-MZFJOGFUSA-N 495.692 7.443 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O 408868122 LMZSRKQFWPACPL-MYYYXRDXSA-N 474.988 6.242 30 40 JKEB C=CCn1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)c2ccccc21 408896409 KTBVCSVXAXKNHT-UHFFFAOYSA-N 462.593 6.441 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc(Br)c1O 408914651 VOPKNINVPAMOMJ-RVFNTIOESA-N 475.408 5.874 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)S/C1=N\c1ccc(Br)c(Cl)c1 409010545 FOLZVIYQMBASRB-VJSNEPIGSA-N 494.842 6.310 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)S/C1=N/c1ccc(Cl)cc1 409080210 MWSVSFLZEBQARX-GKOYHKHUSA-N 450.995 6.157 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 409163490 SGPSBRCICZCYHK-DEDYPNTBSA-N 486.977 5.287 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409202737 RUOQTADMKUQUID-VULFUBBASA-N 467.363 5.843 30 40 JKEB CCOc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409203659 XAGLDRPVVLOLBY-HFYOLELGSA-N 455.418 5.336 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4C(=O)O)c3C)S2)cc1 409214254 RTWUASSIKUUXNG-HMAPJEAMSA-N 461.543 5.083 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCc1ccc(C)cc1 409214526 VQEAVHFQDQVETL-VULFUBBASA-N 485.365 6.555 30 40 JKEB Cc1cccc(COc2ccc(Br)cc2/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1 409215727 DSVSAWXYHGGEKC-MYVOUCEISA-N 487.463 6.426 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc(Cl)cc1 409217137 SIDLWOXHOPVRQG-MYVOUCEISA-N 459.011 6.017 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1 409217264 ARUZEUOFCAEWEZ-RPPGKUMJSA-N 462.746 6.888 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccccc1Br 409277744 BUWLBZUOQSOTKK-UHFFFAOYSA-N 478.733 6.108 30 40 JKEB C=CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1OC 409288157 DIKODNFVOBGPES-UHFFFAOYSA-N 451.482 5.265 30 40 JKEB COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409296468 ILFXOQOGRBCJQO-UHFFFAOYSA-N 474.860 5.262 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cc2cc(Cl)ccc2o1 409356073 FGKWWKRFPARGBK-UHFFFAOYSA-N 473.385 6.223 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OC 1531318346 KEZQSWPXAFOUFK-FSJBWODESA-N 493.199 5.155 30 40 JKEB Cc1ccc(S(=O)(=O)C2=C(N)OC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2)cc1 1402113 PKDAILXJQUONRU-HXUWFJFHSA-N 457.979 5.007 30 40 JKEB Cc1ccc(CC(C#N)(Cc2ccc(C)cc2)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 3300768 PCVIMQCFGPUAPG-UHFFFAOYSA-N 477.460 7.981 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1 6296699 XEYZNRIUVYNJLO-OOOSNSGVSA-N 486.615 7.269 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(C)o2)cc1OC 6407807 ACBYBEAGYDHYOL-PPHZAIPVSA-N 479.573 5.166 30 40 JKEB CCCCCCCCCCCCNc1nc(Cc2ccccc2)nc2cc(OC)c(OC)cc12 8417003 ADJHIMMSUWGNJR-UHFFFAOYSA-N 463.666 7.571 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 8827783 RSLYGUFSUVGFFP-FQEVSTJZSA-N 469.280 5.819 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1 9436695 LAAMQNKDGVMOOY-HXUWFJFHSA-N 489.578 5.515 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)[C@@H]2c1ccco1 9504744 FSJAXWYTLXGIPC-HHHXNRCGSA-N 490.003 5.866 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 13845555 UCJBGMPLHBIHNB-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2n1 15913126 IXWXLTZNALJVPB-LLVKDONJSA-N 460.386 5.926 30 40 JKEB CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccc(C)cc1)CC[C@H](C(C)(C)C)C2 15945868 YZCNOFFRFBSSCI-BUIDJTJISA-N 474.670 7.609 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Br)cc2)CC[C@@H](C(C)(C)C)C3)o1 15946446 BXXPROYGYNKGCN-NKZWWHGNSA-N 499.474 7.566 30 40 JKEB COc1cccc(NC(=O)CSc2nnc(-c3ccc(/N=C\c4ccc(Cl)cc4)cc3)o2)c1 18101699 MCICZHKKNSEILV-WGARJPEWSA-N 478.961 5.880 30 40 JKEB Cc1ccc(S(=O)(=O)C/N=C(\N=C(/S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1 18114073 JQFAJWWVEYHTFZ-UHFFFAOYSA-N 499.661 6.297 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccs1)N(C(=O)c1cccs1)c1ccccc1N2 18283388 WVUWJNXSRREKBS-XHCCPWGMSA-N 482.630 7.024 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1C 20028439 JGYDCAIHJGRPAB-RGVLZGJSSA-N 452.919 5.807 30 40 JKEB C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C 22444780 LZXRQLIIMYJZDA-UETOGOEVSA-N 487.619 5.478 30 40 JKEB investigational CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 24080933 XZPOMSFPDCVQKA-AREMUKBSSA-N 478.633 5.437 30 40 JKEB COc1ccccc1/N=C1\S/C(=C\c2cn(CC(=O)O)c3ccccc23)C(=O)N1C1CCCCC1 33349622 OMGRYKLZKSHUPJ-RFPIQIMSSA-N 489.597 5.671 30 40 JKEB C=CCCCCCCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 34888570 FFDCICLEQZOXIK-UHFFFAOYSA-N 456.193 7.462 30 40 JKEB CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN21 35366039 XVERWQSDAAZUSZ-BDTNDASRSA-N 450.369 6.136 30 40 JKEB COc1cc(/C=C/C(=O)N(Cc2ccccc2)c2cc(Cl)ccc2C#N)ccc1OCC#N 72271973 WAUHHQRVXVXCFY-XYOKQWHBSA-N 457.917 5.369 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2O)S/C1=N/c1ccc(OCC)cc1 97464849 ZBROPYUBGVUWTH-USFSGSQCSA-N 495.826 6.221 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(OCC)cc1 97464889 RIKCTXSHFSTRFU-IVCURSBOSA-N 477.542 6.268 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc4ncccc4c3)c2-c2ccccc2)cc1 100195867 CHZCVNQONDWRMS-XBQJKBNESA-N 493.610 8.509 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 102368771 DXHSBVJZQQXZLU-LFVOPCPISA-N 454.935 5.210 30 40 JKEB CCCCCCCCCCC[C@@H](C[C@@H]1OC[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O 103000356 JILNSEQYEHCRJU-GCFVYEKYSA-N 481.762 7.355 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O 123442253 VBDGTKHVZRWMGC-NUQPOCAUSA-N 462.674 7.204 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)c1 408704894 VGSZZMNEXPQBPW-AREMUKBSSA-N 479.001 5.931 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 408771625 IEWKCFPUXDXFQR-SARUNTBLSA-N 479.827 5.829 30 40 JKEB CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCOC)C2=C1C(=O)CC(C)(C)C2 408899327 TVVPVDDLQHHFQT-UHFFFAOYSA-N 451.607 5.417 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1Cl 408905768 DNSDUUMPPIFLGE-KBYIAWMASA-N 493.028 6.860 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)ccc1OCC(=O)O 408912577 NZBVAWJWHYREKG-OHRJDCBXSA-N 468.575 5.260 30 40 JKEB Fc1ccccc1COc1ccc(Br)cc1/C=N\Nc1ccc(C(F)(F)F)cc1 408932396 WQTOBOKNZBFHBA-PPDIBHTLSA-N 467.260 6.632 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)cc1 408960010 BSNXFGAYEPBSOQ-NDENLUEZSA-N 453.361 6.218 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCCC3)cc2)SC(=Nc2ccccc2)N1CCCc1ccccc1 408960055 IQPHPOICZGXHDT-UUMTWTJWSA-N 481.665 6.914 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 408961915 VMVXLNVFMVZUPF-YRPBSLEHSA-N 499.684 6.158 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc5ncccc5c4)c3C)S2)cc1 408963869 ANBHTHCMBJVDAR-IWIPYMOSSA-N 454.555 5.543 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1Cl 409085164 YMSAMDWNDSMVFF-IBXYZLMUSA-N 495.088 7.954 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc1 409200330 HYLWVBKBGITETQ-MELSTYLASA-N 488.653 7.738 30 40 JKEB C=CCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Br 409215441 YTZSJQZWZAQCQP-MFKUBSTISA-N 487.191 7.319 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409217028 QWUPACHTOGYECO-JFLMPSFJSA-N 497.389 5.933 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2c(C)n(Cc3ccccc3C#N)c3ccccc23)S1 409236375 FLCQCJIQRUGDRD-VULFUBBASA-N 497.023 6.723 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1F 409293091 WSDHUVRFIKORNF-UHFFFAOYSA-N 466.310 5.068 30 40 JKEB CC(C)(C)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409307873 WPYMIQFCBBAYFY-UHFFFAOYSA-N 451.998 6.405 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 409361040 ORXSXKIXRSJSPS-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB CCCCN1C(=O)/C(=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c2ccccc21 409391391 YNKHEQCPBCEYIB-RMLRFSFXSA-N 463.647 5.957 30 40 JKEB CC[C@H](C)Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409405317 TYOPQTZDTZJNQW-KRWDZBQOSA-N 476.374 5.886 30 40 JKEB CCn1c(C)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531115037 AERRLSSHCXKEPQ-WGARJPEWSA-N 465.395 5.622 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)c(OC)c1OC 2415732 LTHKCMHDJNLBCX-MTJSOVHGSA-N 466.873 5.201 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccc(OC)c(OC)c1 2421780 JHCHEBXAIZTOPQ-UHFFFAOYSA-N 499.615 5.525 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2C)SC1=S 2431249 GCZSYWVNJWDHSQ-HAHDFKILSA-N 475.639 6.022 30 40 JKEB CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2ccc(N(CC)CC)cc2)cc1 2747580 VMTYRNGJZARDGU-HEWHHCIISA-N 469.633 5.980 30 40 JKEB COc1ccc(/C=C2\C(=O)c3c(Oc4ccc(Cl)cc4)cccc3[C@@H]2c2ccccc2)cc1OC 3133526 CBYUBUNHRLJWMA-GFPOGIEWSA-N 482.963 7.561 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 6015306 DJIDRBHPISXNBJ-QHCPKHFHSA-N 495.417 5.700 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc2ccccc2c1 8413818 NBYKFDUOCXCZBY-UHFFFAOYSA-N 471.585 7.171 30 40 JKEB CCOc1ccccc1NC(=O)CSc1nc(O)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 9042119 WMTVIOKMGLKZQA-UHFFFAOYSA-N 462.575 5.148 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 9243545 WHIQZGGXKQPFOX-GOSISDBHSA-N 489.336 5.004 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1 9296691 HHDNDPFEZJZXQK-HZHRSRAPSA-N 464.974 6.209 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 9720988 ABMRPJHZGKAFLR-IPBJYNAHSA-N 495.623 6.571 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCCCOc3ccc([C@@H](C)CC)cc3)c2)SC1=S 9730988 MKNXHEPGCMHXNK-NWUSPQHDSA-N 467.656 6.435 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc3oc(C)nc3c2)c1 12823703 COIZDZQIMVMYRQ-UHFFFAOYSA-N 481.961 5.423 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2 12958482 XUTKNUJDTPATLW-UHFFFAOYSA-N 485.516 5.187 30 40 JKEB Cc1cc(-c2nc3ccccc3o2)ccc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 13550075 NVQGMAPHNYQPTA-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2OC)C2=C1CC(C)(C)CC2=O 16681470 QBILATBDPBJUSZ-UHFFFAOYSA-N 486.450 6.163 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccc(C)cc3)[nH]c(=O)c21 16807394 GMRYHXSUWPXING-JOCHJYFZSA-N 487.625 5.580 30 40 JKEB CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1 16807398 IEWALKCQPREZKF-HSZRJFAPSA-N 485.653 6.134 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 17041214 WTEJLGZGCQGBRC-OAQYLSRUSA-N 457.599 5.984 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c(OC)c1 18197538 RBSKJBKQUUFINT-FYSMJZIKSA-N 499.592 5.203 30 40 JKEB COc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1 19798289 ISZCDMOJYBIGBG-BDYUSTAISA-N 477.516 5.321 30 40 JKEB N#Cc1c(N)nc(SCC(=O)Nc2cccc(Cl)c2Cl)c(C#N)c1-c1cccs1 19852376 VGZYFPUENGGUJQ-UHFFFAOYSA-N 460.371 5.173 30 40 JKEB COc1ccc(CN/N=C/c2c(OCc3cccc(Cl)c3)ccc3ccccc23)cc1OC 20196590 YLTNJOCBDDERGH-OCSSWDANSA-N 460.961 6.213 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2c[nH]c3ccccc23)cc1OC 22748727 KDUCIIHGOKVISG-LDLUVENISA-N 490.563 5.951 30 40 JKEB CCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCC)cc3)c(Cl)c2)cc1 25693535 YQLPULFVUJRTHY-VDTYKYKFSA-N 491.075 8.979 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C(/Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2)cc1 26787108 TVFDRRIFHHCZNY-UHFFFAOYSA-N 478.658 6.543 30 40 JKEB C=CCn1c(-c2ccc(C)cc2)c(NC(=O)c2ccco2)s/c1=N\c1cccc(Cl)c1Cl 27015927 HOIVSGVFZNUNAL-PNHLSOANSA-N 484.408 7.096 30 40 JKEB Cc1ccc(CSc2ncc(Br)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 27794871 QXFMGQCPBNOBEB-UHFFFAOYSA-N 499.459 5.904 30 40 JKEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 40032985 UUJMQXUTWBTPAX-FHMSYZJOSA-N 494.591 5.023 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccccc1 59193853 KWVAQOGSYLFYJF-WPWMEQJKSA-N 457.555 6.182 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 59224180 LMEJXTSGYBENHD-UUYOSTAYSA-N 469.393 6.772 30 40 JKEB CCCCCCCCCCC[C@H](CC(=O)[C@H](CCCCCC)C(=O)OC)O[C@@H]1CCCCO1 97978740 RYBPPYGMJPYBFL-CMTIAEDTSA-N 468.719 7.538 30 40 JKEB in-vitro CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102498054 ARMNLCNGJIXLCO-YREDKMEYSA-N 497.591 5.811 30 40 JKEB CCCC/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1c[nH]c2ccccc12 103371600 GNZLIAKUSSOAFF-LGAHRHRTSA-N 459.438 6.105 30 40 JKEB CCCCCCCCCCCCCCCCCCCOc1ccc(OCCCCCCCC)cc1 104134554 JAJWUEUTZOLSGD-UHFFFAOYSA-N 488.841 11.456 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 106520406 YAYFAJRYSFFTMW-OQJTVLEQSA-N 464.590 7.436 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 208229512 MVVBKLQYXWFHFI-BYZOWGHSSA-N 463.647 5.967 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=C3\S/C(=N\c4cccc(Cl)c4)NC3=O)cc21 223510676 MUMXZCVSYHWLFX-FMCGGJTJSA-N 466.050 6.950 30 40 JKEB CCOc1ccccc1/N=C\c1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2)c(OC)c1 408541610 GVYYDZFZKZNHKS-COEJQBHMSA-N 472.585 6.050 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c(C)n1-c1ccc(F)cc1 408587031 DQLKRZKVMUQZOR-HNSNBQBZSA-N 459.524 7.783 30 40 JKEB O=C1/C(=C/c2cccc(OCc3ccccc3)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 408724844 DSUHOMPSFLUZOX-WITODYBWSA-N 490.628 6.938 30 40 JKEB CCCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC 408725195 IFMNBWGLBZBKNM-NKDOTSDESA-N 458.583 6.683 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)c(Cl)c3)S2)cc1 408754242 JJFDDLLUKQTPTC-UCQKPKSFSA-N 483.420 7.026 30 40 JKEB C=CCc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(OC)c1OCC(=O)O 408859016 SBCCYBDKVATXKK-OCSSWDANSA-N 459.586 6.106 30 40 JKEB O=C1/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1CCc1ccccc1 408906772 KEXDKVXGVZSPMS-IPLYMLRXSA-N 463.946 6.095 30 40 JKEB CC(C)N1C(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N\c1ccccc1 408909378 HIFULPHCNMHEFG-GBFPDZJZSA-N 476.605 6.574 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1C 408911491 JULVLONWHNLNAN-KVIBZOFSSA-N 497.447 7.369 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)n2)cc1 408989683 VBZGAGPVBFULRE-MFKUBSTISA-N 463.584 5.641 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1OC 409086623 FRXWERNATCKSMW-OPLXADLCSA-N 494.657 6.580 30 40 JKEB Brc1ccc(OCc2ccccc2)c(/C=N/c2ccc(Oc3ccccc3)cc2)c1 409210974 MIAWIOSLHFEABK-MTDXEUNCSA-N 458.355 7.571 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl)c1ccccc1 409212068 PRNHOACXEXMGPV-OVVQPSECSA-N 463.942 6.651 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409214322 XLFWWKQLCDHERV-CVKSISIWSA-N 467.363 5.924 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3-c3ccccc3)cc12 409276328 PSJIWFOKMAHISZ-UHFFFAOYSA-N 460.493 5.491 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)c(Cl)c1 409293026 GQOBRFQULXEXJJ-UHFFFAOYSA-N 482.765 5.582 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409355076 BLOPYOUYQXKGEY-UHFFFAOYSA-N 492.523 5.110 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Cl)c(Cl)c2)cc1Cl)Nc1ccccc1F 409380436 NBBYMDZDRLGYLZ-RAWMCFOBSA-N 451.712 6.554 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1cccc(C)c1 409407110 ZYCSKVJRYYVNPF-UHFFFAOYSA-N 489.575 6.232 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]34C)[C@H]12 2038218775 XUDTWJGGQFHXCR-ABABVCMHSA-N 484.765 7.568 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2ccc(O)cc2)cc1 719967 OFUZVVHKKCAHNV-JOCHJYFZSA-N 494.341 5.255 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 867314 DAOOKTDKSRSHHO-FYSMJZIKSA-N 482.458 5.751 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 1414689 KMVABSXWMTXWAT-SANMLTNESA-N 466.537 5.306 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 2151530 MCLQZSMWTWTHNM-XMMPIXPASA-N 489.402 6.658 30 40 JKEB O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)S/C(=N/c2ccccc2)N1C1CCCCCC1 2177470 UFTXSOQQQGSJPJ-BIAJQWQKSA-N 494.458 7.257 30 40 JKEB CCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 2209097 OBUHVAKQVNRMPX-UHFFFAOYSA-N 464.646 7.436 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2643153 PQICFZLXMIUZBY-CQSZACIVSA-N 450.589 5.111 30 40 JKEB Cc1sc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c(C#N)c1C 2736347 PAXIBUWHMXDYDG-UHFFFAOYSA-N 462.372 6.467 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2c2ccc(C)cc2)cc1 4470456 JEHLVYZZRLQXQV-GZFRWTSMSA-N 458.539 5.575 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6197654 WQWITAFJIDRQQV-AREMUKBSSA-N 459.586 5.475 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 8440073 LFEOLSIYFSHSOH-HHHXNRCGSA-N 484.596 5.362 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 8821067 RMTQUPZSQHQRLH-VCHYOVAHSA-N 493.850 6.419 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 8973956 VHFVMKDGARNHKG-QFIPXVFZSA-N 476.504 5.974 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)cc2)c1 8996788 RBKZTKPRFMUWSX-QFIPXVFZSA-N 472.522 5.102 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(F)c2)cc1 9046850 AUVDLXVUCJAGLD-OAQYLSRUSA-N 462.477 5.666 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2F)cc1 9088837 BFMNHOKUSSEDQN-NRFANRHFSA-N 471.406 5.636 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)o3)sc2c1 9464201 UKTDVTISQBTRSB-NRFANRHFSA-N 478.957 6.196 30 40 JKEB C[C@@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)Nc1sccc1C#N 9516964 JHSOHSOGZKZSBY-MRXNPFEDSA-N 477.590 5.379 30 40 JKEB O=C1/C(=C/C2=Cc3ccccc3OC2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 11865113 XXJMMZNKIQBVLD-MIXAMLLLSA-N 487.511 6.959 30 40 JKEB biogenic Cc1ccc(/N=C2\SCCCN2C(=O)CCCSc2nc3ccccc3s2)cc1Cl 12541838 OIEKWLDCWUZKOG-FLFQWRMESA-N 476.092 6.784 30 40 JKEB COC(=O)[C@]1(C)C=C2C3=CC(=O)[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)CC1 12658331 PNXIHWXLABLWJD-MKLOSFNMSA-N 482.705 6.421 30 40 JKEB biogenic C=CCSC1=N[C@]2(C[C@H](c3ccc(C)cc3)c3c(C)cc(OC(C)=O)cc3O2)CC(C)(C)N1 12716840 QAGHOIQQMFDPDB-AMGIVPHBSA-N 464.631 5.887 30 40 JKEB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(CCC#N)c4)c3N2)cc1OC 12847065 ZCTSHQSVWSTDNY-KNQAVFIVSA-N 499.493 5.269 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nc(-c2ccccc2Cl)c2c1CCCC2 13129526 SRSSTYCAWDAHIS-UHFFFAOYSA-N 496.951 5.931 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567822 PKFFAEORTCELMD-GOSISDBHSA-N 453.510 5.015 30 40 JKEB C=CCN(C(=O)c1cc(-c2ccc(Cl)cc2)nc2onc(C)c12)c1nc(C)c(C(C)=O)s1 13641939 FBLKGAGVCXGOBR-UHFFFAOYSA-N 466.950 5.652 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(C3CCCCC3)cc2)nc2sc3c(c2c1=O)CCCC3 13984316 ZQLBMTYELYDFFE-UHFFFAOYSA-N 478.683 6.546 30 40 JKEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Oc2ccccc2)c1 16741843 BIOJXQSCUSFAPS-MHZLTWQESA-N 496.563 5.755 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)cc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18097358 XQVCWXYRALXXFL-UHFFFAOYSA-N 496.015 5.364 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 27017866 SFJRGTDSMURRPL-JOCHJYFZSA-N 483.351 5.566 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 33932445 CTBCVCBQDBCCCY-FDJUKIRMSA-N 481.614 5.469 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccccc1 35084621 RFJMGFLPXIEVHD-DICXZTSXSA-N 452.938 5.615 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc(OC)cc3OC)sc2-c2ccc([N+](=O)[O-])cc2)cc1 59425593 ZDLQJBDYMHDQBA-CVKSISIWSA-N 475.526 6.162 30 40 JKEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2ccccc2)ccc1N1CCCCC1 59489808 JOJVEFMDZZXFNF-OVVQPSECSA-N 455.668 5.730 30 40 JKEB COc1ccc(O)c(/C=N/c2ccc3nc(SCc4cc([N+](=O)[O-])ccc4OC)sc3c2)c1 100325154 RGMGWCIDBATNCH-WYMPLXKRSA-N 481.555 5.970 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCSC)C(=O)O)C2=O)cc1 100830144 XIIZGDFYPLQGGI-WDULPBOOSA-N 481.705 5.833 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102542457 NYKZBYNLOMGAAH-JBCNATCCSA-N 498.988 5.447 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1cccc(Br)c1 102582158 ZZNYISAFXYSDFP-MRJHHRETSA-N 464.315 5.084 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccc(F)cc1 102797321 KBFXRYGVERXRAX-CZNAVJSXSA-N 480.495 5.635 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)cc1OC 102801565 SLXXTHBRJAAAAP-HOGKFDNTSA-N 494.341 5.093 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 102878090 KMSGZQHJVQCIMT-SBXHHDGASA-N 486.911 6.055 30 40 JKEB CCOc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(Cc2ccccc2)C1=O 102929239 WKFYMNYWQQRSOP-YQMJRWHPSA-N 459.571 5.246 30 40 JKEB CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)COc2ccc(Cl)cc2Cl)cc1 102945608 ZVPVIXHTKDZZMS-ZZIIXHQDSA-N 483.351 5.543 30 40 JKEB O=C1/C(=C/c2ccccc2I)SC(=Nc2ccccc2)N1Cc1ccco1 408552694 USZYLEUZPMMODM-CUVVSLBBSA-N 486.334 5.688 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3c(C)cccc3C)c(OCC)c2)SC1=S 408571622 BYLGLSVFZPEGFR-STZFKDTASA-N 482.627 5.107 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccc(I)cc2)cc1 408593757 RENQOYQVHSILTE-AFUMVMLFSA-N 468.294 5.293 30 40 JKEB COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(OCC#N)ccc4ccccc34)C(=O)O)o2)c1 408632517 JKCLOOAAHCXCAP-HMAPJEAMSA-N 489.509 5.027 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(C(=O)O)c3)c2-c2ccccc2)cc1 408742473 PBWJGECDIVDTKN-STKMKYKTSA-N 486.571 7.659 30 40 JKEB C=CCOc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1Br 408819229 YQLANTHWMSFZHN-UHFFFAOYSA-N 464.792 5.739 30 40 JKEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C(=O)N1C 408844648 IEJNJEVIQQRNTJ-FNOJTUCUSA-N 476.212 6.411 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)cc4C)NC3=O)c2C)cc1C 408871302 YPRNEDJPRWOSNV-QRVIBDJDSA-N 450.007 6.564 30 40 JKEB N#Cc1ccc(COc2cccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c2)cc1 408914615 OLALJZJRWKQKDH-MZFJOGFUSA-N 491.616 7.080 30 40 JKEB CC1=NOC(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 408944714 UTUYBQADWLKTBU-OVCLIPMQSA-N 451.114 5.107 30 40 JKEB CCN(CC)c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Br 408963241 YIRGJLMGAGVDDV-GZTJUZNOSA-N 499.261 6.494 30 40 JKEB CC(C)COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c1 408971378 NLGMFTYZVGWHIN-RDRPBHBLSA-N 460.643 7.445 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409009418 FMWBAQSBKNYCEY-HAFIMRKLSA-N 486.033 6.881 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)c1 409089626 NHKBFHYAVOMLIK-IUUQDGFPSA-N 481.061 7.564 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCC(=O)OCC)S/C1=N/c1ccc(Cl)cc1 409090110 KZSTVFYXGBMJGD-QJYUKRAPSA-N 458.967 5.296 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc2ccccc12 409095112 GSYRTVHSPRNWQG-RWPZCVJISA-N 476.920 6.220 30 40 JKEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 409097811 JLVHTJVZOFNDOP-BHGWPJFGSA-N 491.338 5.668 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1CCCc1ccccc1 409097854 OFSVCHNTYKNJMJ-NDFXULMZSA-N 483.637 5.760 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl 409200216 HOFLTTOKULIQKN-LUOAPIJWSA-N 469.246 7.772 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccc(C(=O)O)cc1 409201272 LCWLRZPGSIKODH-ZMOGYAJESA-N 487.293 5.328 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1 409202294 QVVXGJHDPWBNAH-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1ccc(C)cc1 409234294 KMCXRMLYKUGQJH-XQNSMLJCSA-N 467.587 5.384 30 40 JKEB COc1cccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1O[C@@H](C)C(=O)O 409245289 QLEXMWFASXQRGT-YFZQSSINSA-N 486.634 5.485 30 40 JKEB CC[C@@H](C)Oc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409292388 GNVBNKTVKKIPNW-QGZVFWFLSA-N 471.944 6.523 30 40 JKEB O=C1/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)Sc2ccccc21 409304455 QWGOITJQPFPMDN-MTJSOVHGSA-N 457.776 7.011 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC(C)C)cc2)cc1C(C)C 409307849 VFTHYKPWEQRYFD-UHFFFAOYSA-N 483.612 6.563 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409341522 FBCJNTAIVGKURI-AWEZNQCLSA-N 491.842 5.663 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(Cl)cc1 409360160 YPOPSADGFZDXJC-UHFFFAOYSA-N 472.998 5.134 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3C#N)n2)cc1 689415 LRIHRKPPTQICKG-UHFFFAOYSA-N 468.460 5.250 30 40 JKEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 702749 MCFVHHAQMZTJNI-RSXGOPAZSA-N 487.527 5.162 30 40 JKEB Cc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 2256625 LMIRQZKDMNCCOV-QFIPXVFZSA-N 459.912 5.420 30 40 JKEB Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Cl)c(Cl)c1 2309415 OSEDXEFGIHZTEU-LUOAPIJWSA-N 471.413 5.933 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/c1ccccc1Cl)c1ccc(Cl)cc1Cl 3073126 RAHQLPXYKXZYCA-CCVNUDIWSA-N 454.740 7.770 30 40 JKEB Clc1ccc(Cl)c(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)c1 3115367 FWAFGLMJOZIDGI-BHGWPJFGSA-N 493.131 7.157 30 40 JKEB O=C(C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 3669036 GNPJUSKPCVBHKR-HHHXNRCGSA-N 475.504 5.932 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4Br)NC3=O)cc2)cc1 8820762 AMSVANPSKWGTDN-HMAPJEAMSA-N 479.399 6.228 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8821012 TUOSGPLRSISWHB-VCHYOVAHSA-N 483.298 7.164 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3cccc(OC)c3)C4=O)c2c1 8917839 MCUAKUPPBPTOIC-MXAYSNPKSA-N 470.477 5.984 30 40 JKEB biogenic COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3OC)sc2c1 9273884 CFTGFPXNDGWFQM-QFIPXVFZSA-N 490.512 5.236 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 9404140 ACCCTBHORVZCGD-UHFFFAOYSA-N 474.007 5.079 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2sc3c(c2c1=O)CCCC3 9456872 YROBKIDRBZFGDC-UHFFFAOYSA-N 480.442 5.560 30 40 JKEB CN1CCc2c(sc(/N=C/c3cc(/N=N/c4cccc(Br)c4)ccc3O)c2C#N)C1 9934827 UFQLLTIARFKBJG-YPAHDUIOSA-N 480.391 6.242 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC 9969633 YVJKZSLHANXDTI-NRFANRHFSA-N 488.323 5.382 30 40 JKEB O=S(=O)(/N=C(\Nc1ccc(N2CCCCC2)cc1)c1ccccc1Cl)c1cccs1 12599669 RNRUIGZUSBDQKA-UHFFFAOYSA-N 460.024 5.639 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 13573950 FRKHSNBSCPNGDB-UHFFFAOYSA-N 451.507 6.468 30 40 JKEB C[S@@](=O)[C@@H]1CCCC[C@@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 13591470 KXSNCHSJSCYGPI-ZYVYTZIESA-N 468.669 5.493 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(OC)c1 13756943 FKWQWHQMMWMKAP-LGJNPRDNSA-N 453.329 6.067 30 40 JKEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCCCCC)c(OC)c1 16732781 YIMOCJYAMHSZKO-QHCPKHFHSA-N 472.607 5.034 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3F)nc(O)c21 17242532 QVGHRVYHGSUUKY-NRFANRHFSA-N 491.588 5.823 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc12 19804973 GIERQWPCPRRVJW-DCFHFQCYSA-N 453.538 5.383 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC(C)C 20568855 OKWJMZOODBKPOM-AREMUKBSSA-N 491.584 5.073 30 40 JKEB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)o2)cc1 22357772 VEKAKMSBDSCMHR-UHFFFAOYSA-N 462.553 5.147 30 40 JKEB Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(Cn5nc(C(F)F)cc5C(F)F)nc34)c12 22747302 GSGFIUWTNCVLFL-UHFFFAOYSA-N 489.380 5.334 30 40 JKEB N#CCCN(C(=O)CSc1nc2ccccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1 25391988 IAMBHZFKCPWMHC-UHFFFAOYSA-N 480.515 6.083 30 40 JKEB COC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)S/C(=C\c2ccc(CC(F)(F)F)cc2)C1=O 44974868 SPSPBABRTPDDJP-PXNMLYILSA-N 488.314 6.252 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 59418308 WRCSCRVZGZBEGY-VUTHCHCSSA-N 489.599 5.016 30 40 JKEB Clc1ccc(/C=N/c2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)c(Cl)c1 59461276 WVOPZCGUUKSOJS-NSKAYECMSA-N 498.287 8.953 30 40 JKEB Oc1ccc(Cl)cc1/C=N/c1ccc2nc(SCc3ccc4c(c3)Cc3ccccc3-4)sc2c1 59472556 NPBCIUUTIILVFL-FJEPWZHXSA-N 499.060 8.269 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)c1 59483350 UVKQVMVARYARCR-MTDXEUNCSA-N 481.602 7.837 30 40 JKEB CCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCCCCCC 100034897 IAJHLVPJJCPWLF-HKBQPEDESA-N 484.850 9.783 30 40 JKEB CCCCC(NCCc1c(C)[nH]c2ccc(OC)cc12)=C1C(=O)CC(c2ccccc2)CC1=O 100140093 XSKZSKFPNUBEDA-UHFFFAOYSA-N 458.602 5.777 30 40 JKEB CCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCC 100141594 HEJZJSIRBLOWPD-VHXPQNKSSA-N 452.720 8.471 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3)N(c3cccc(C)c3)C2=O)Sc2ccc(Cl)cc21 100200217 DVSQZEUIJFFLPP-SMTACHQSSA-N 478.042 7.217 30 40 JKEB Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc(Cl)cc(Br)c4O)c3)oc2c1 100503041 XBWPFEDNJXCPFI-OPEKNORGSA-N 455.739 6.984 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc12 100821795 ITCLCEFLXBTTPI-UHFFFAOYSA-N 457.592 6.286 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(O)/C=C/c1ccccc1 102800698 UQKVLNBJRDQFOY-SJNBJEQYSA-N 494.425 5.796 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(N4CCOCC4)o3)c2C(=O)Nc2ccccc2)C1 103584104 FHJVMZJAXHUQMQ-VFKGCLKRSA-N 491.657 6.332 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2F)cc1 104121221 RYDBNNQGEHXQEF-MRJHHRETSA-N 455.407 5.779 30 40 JKEB Cc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccccc2OCc2ccccc2C#N)cc1 408570355 LCMFXVXAKVSGBL-VWLOTQADSA-N 485.569 5.445 30 40 JKEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(I)cc1 408769220 PMSAZSWEOIBCHK-PCLIKHOPSA-N 485.369 5.286 30 40 JKEB COc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c1O 408819805 RXECKVRSFJDFCF-DHRITJCHSA-N 491.451 5.917 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OC(=O)c2cccc3ccccc23)cc1 408888661 YNGHEDVLRJKMRD-ULJHMMPZSA-N 450.519 5.951 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1cc(C)ccc1C 408910709 XSRVURUTCMHWEI-KBYIAWMASA-N 477.029 7.160 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C2=C1CCCC2=O 408919578 BEROGWIGAPBGBY-UHFFFAOYSA-N 492.015 6.361 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C(=O)N1C 408930185 TVMBUVXTDVDCAE-GAGNVJRZSA-N 452.963 5.613 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 408960298 KWJRCSKJOZDRHD-ZCHNHGOOSA-N 474.674 6.291 30 40 JKEB CCOc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccccc1C 409017472 WWMOBGAVTKUKNH-NJZRLIGZSA-N 479.580 6.583 30 40 JKEB Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccco2)C1=O 409064240 CSVXDDMFNNDHOB-SIFMURAYSA-N 459.571 5.229 30 40 JKEB CCCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409072737 KVCPPXJZBHBIKC-UHFFFAOYSA-N 457.954 5.017 30 40 JKEB C=CCc1cc(CNc2ccc(CC)cc2)cc(OC)c1OCc1ccc(Br)cc1 409117257 LEHWCIBKXCKQTG-UHFFFAOYSA-N 466.419 6.940 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1cc(Cl)ccc1Cl 409171853 CBKZGAPPJZXLPS-LSHDLFTRSA-N 482.392 6.509 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409200732 JYSVZHUWTSKXOU-FSJBWODESA-N 486.278 6.125 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S/C1=N/c1ccc(F)cc1 409228190 VPDOXQGJBFUMKH-HLMYEUOZSA-N 490.003 7.106 30 40 JKEB C#CCOc1c(Br)cc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409286865 XDDUEIKXEQPNCX-UHFFFAOYSA-N 498.808 5.754 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409287286 SYCGRBDTRCTAOF-UHFFFAOYSA-N 473.916 5.753 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc2cc(Br)ccc2o1 409353194 HYHPPSXSEXIUKY-UHFFFAOYSA-N 499.390 5.379 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409362004 SAWJQZKICBQKKG-UHFFFAOYSA-N 496.721 6.246 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C)c(C)c1 1531230308 SJMLIQZIPVMBRT-JVWAILMASA-N 477.406 5.791 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC(C)C 863519 XDPOBNBWRKUZCF-PPHZAIPVSA-N 491.584 5.026 30 40 JKEB Cn1cccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=S)Nc1ccccc1 1093358 CNNZJWFPVXIJMI-VWLOTQADSA-N 456.615 6.039 30 40 JKEB COc1ccc(/N=C(\O)c2c(/N=C(\O)[C@@H](C)Oc3cccc(Cl)c3)sc3c2CCCC3)cc1 2186024 IZKAJPUCNDSWIB-OAHLLOKOSA-N 485.005 6.981 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(I)c4O)ccc3o2)cc1 2186521 WZMTWFIJAXJKSP-BHGWPJFGSA-N 488.712 6.517 30 40 JKEB C=CCn1c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(=O)c2ccccc21 2291368 RIGRLRNTPPGUGB-UHFFFAOYSA-N 467.550 5.731 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)c1C 3357665 YYSBGEWRVDQHRK-UHFFFAOYSA-N 477.033 6.475 30 40 JKEB COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1 8432135 GJKQXNOGLSMQDT-SSEXGKCCSA-N 496.607 6.090 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 9007638 UOCWMZNBLGMXMY-XMMPIXPASA-N 468.578 6.511 30 40 JKEB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccccc1Sc1ccccc1C#N 9244865 WNNSRSBCGQAAGX-UHFFFAOYSA-N 465.962 5.082 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9358876 YQPZTSFHTWOWBN-MHZLTWQESA-N 484.596 5.766 30 40 JKEB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCc1nc2ccccc2c(=O)n1CC#N 9441533 ROAMMNGWGNSKBI-UHFFFAOYSA-N 494.938 5.454 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(Cc1ccc(Cl)nc1)[C@@H]2c1cccc([N+](=O)[O-])c1 9482237 HDBOXPJFTOYANM-AREMUKBSSA-N 488.975 6.460 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@@H](O)C[S@](=O)Cc1ccccc1 9761175 WTDHSKFUWXVDGD-QLCIJSRNSA-N 482.574 5.102 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(C)cc3)C4=O)c2c1 11868954 AIGCOSOTXFKHSX-MXAYSNPKSA-N 454.478 6.284 30 40 JKEB biogenic CSc1cccc(/N=C2\S/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)N2C)c1 12628373 CGXKBBSEKBBQCA-ZPEKZKEPSA-N 471.607 6.093 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccccc1 12660227 NLWIDYSIBNZSQY-IGAPKSLYSA-N 464.602 6.521 30 40 JKEB biogenic COc1ccc(-c2oc(/N=C/c3ccc(OCC(=O)O)cc3)c(C#N)c2-c2ccc(OC)cc2)cc1 14408569 NUQZEAXGKPKSEC-OKCVXOCRSA-N 482.492 5.716 30 40 JKEB O=C1N/C(=N\c2ccc(C(=O)O)cc2)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 15931906 BIAANBRJILOHSY-WQRHYEAKSA-N 469.316 5.299 30 40 JKEB C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(CCc1ccccc1)C3 20058000 AOMAWGUWYVBQMC-UHFFFAOYSA-N 473.667 5.716 30 40 JKEB Cc1ccc(Cl)cc1N1CCN(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)CC1 20178415 UOKDNUKKVFOMPX-UHFFFAOYSA-N 482.933 6.554 30 40 JKEB O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O)Nc1ccc(Cl)cc1 33378564 XCPBVLAOWGYGQR-QZUPYORJSA-N 487.368 5.204 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 35164568 PNENZNONFHKNTA-HHHXNRCGSA-N 492.660 5.874 30 40 JKEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cn(CC(=O)[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21 36377871 FHYUHJYICOJCMI-AIIBPSNUSA-N 495.728 6.210 30 40 JKEB Cc1cccc2c1NC(=O)/C2=N\Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1 46085408 UWGFVAMKWIJJAM-UHFFFAOYSA-N 458.319 5.136 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc(Cl)ccc1OCc1ccccc1Cl 59145750 PUFNFXGHNJMZBJ-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 59224194 MBCZPYHERJUUMT-UUYOSTAYSA-N 479.945 6.027 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1 98046982 KAWXHNRYDGGWJI-OAQYLSRUSA-N 463.665 5.235 30 40 JKEB COc1cc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)ccc1OCc1ccccc1F 100384145 YBOKOJPHLUSUQJ-KBVAKVRCSA-N 466.512 7.281 30 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452.279 5.215 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(OC)c2)cc1 102929487 HDVMXDFUOQHPJW-MOBKVPTQSA-N 490.512 5.079 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)ccc1OCc1ccccc1 102931936 BELHBODEPXXODN-DFXXOVSGSA-N 490.559 5.591 30 40 JKEB CCCCCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530041 GWNXVQWAYKCLMS-WUKNDPDISA-N 456.477 9.492 30 40 JKEB CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C 105372184 QXSNOJKVEVATLM-JMSAXIQGSA-N 455.727 7.707 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OC 214704923 KCCHHJNKLMXANP-YBFXNURJSA-N 450.343 5.803 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](OS(=O)(=O)c4ccc(C)cc4)CC[C@H]32)C1 253497758 VHSUWQHYYVDVEW-BEANVPFTSA-N 486.674 5.963 30 40 JKEB CN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)SC1=Nc1ccccc1 408545070 YXNSQWQTHPUGJI-YRXXGERJSA-N 457.511 5.215 30 40 JKEB O=C1/C(=C/c2ccccc2I)SC(=Nc2ccccc2)N1Cc1cccnc1 408550297 FQOSUUFMYBDPSC-MJBUPYINSA-N 497.361 5.490 30 40 JKEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Cl)cc1Cl 408575401 KXJDJVAXLKFFNK-UHFFFAOYSA-N 452.293 5.474 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccccc2)c(I)c1 408587988 AUXQQIUEHFJENR-AFUMVMLFSA-N 468.294 5.293 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3C)c2C)S1 408862974 JVWGFBXCVBGJIV-XKZIYDEJSA-N 450.007 6.564 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc(Cl)c1O 408910638 HGTSQQHIZAAOCD-LEMJEDKYSA-N 464.974 6.167 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 408930289 UYOPXJQFIUULMY-VVVZOJCASA-N 491.440 6.232 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc(F)c1 408932778 ZFAAFURORRKJKZ-LQKURTRISA-N 454.929 5.654 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408942214 YFHBRGJMKLLKQO-PNLYLYDTSA-N 452.598 7.370 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1 408988614 FAPRDSQCAQDHIX-JCMHNJIXSA-N 484.562 6.186 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)Nc1ccc(C)cc1 409067727 ZDJSRKRXKRONFJ-MUFRIFMGSA-N 473.598 5.974 30 40 JKEB Cc1ccsc1/C=N/c1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@H](C(C)(C)C)C2 409081891 OSRFSEGYCDILMZ-JZNDDVEWSA-N 471.091 7.925 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Cl)c1OCc1ccccc1 409090884 RBYSPWVXINFJQC-FHTWKPHZSA-N 493.072 7.762 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2C)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409114568 HLOZEMXICZCRPM-UHFFFAOYSA-N 486.033 6.464 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 409152576 JOIOHLLJWDFVGA-QRVIBDJDSA-N 471.494 5.282 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 409200681 JRKWHZXTQUPGRE-KKMKTNMSSA-N 469.195 8.029 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)cc1Cl 409251764 BLDODPRBWQDKMO-UHFFFAOYSA-N 490.987 5.367 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O 409286099 VPAQFORXVLQTOP-UHFFFAOYSA-N 499.590 5.286 30 40 JKEB C=CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409294568 BGWGJGCGDSFIEZ-UHFFFAOYSA-N 484.394 5.302 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Cl)c(Cl)c2)cc1C(C)C 409295951 SBOXKEHLOZSRPG-UHFFFAOYSA-N 480.395 6.693 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(OCC)c1 409330826 BOXMIJDJPVQNFK-UHFFFAOYSA-N 478.774 5.142 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531142707 RSIHGMHELRQOBL-MBTHVWNTSA-N 492.417 6.279 30 40 JKEB Cc1ccc(COc2ccc([N+](=O)[O-])cc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531383961 CQAMRMLIWIYUDV-UXHLAJHPSA-N 490.519 5.741 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1OC 803817 XXAVVYICMCODMJ-UHFFFAOYSA-N 479.505 5.449 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CC[C@H](C)C3 2643152 PQICFZLXMIUZBY-AWEZNQCLSA-N 450.589 5.111 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 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CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 9470649 UCGWPDLVJQTSNA-SSOJOUAXSA-N 457.526 5.505 30 40 JKEB N#Cc1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)cc2)n2c1nc1ccccc12 14359764 ZWNGTMJGHAIPNE-VMPITWQZSA-N 473.885 7.869 30 40 JKEB CCCC[C@H](CC)C(=O)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 14671524 VJZPAFNJKTYJJF-SFHVURJKSA-N 469.033 5.571 30 40 JKEB Cc1ccc(C(=O)/C=C/n2cc(-c3nnnn3-c3ccc(Cl)cc3)c(=O)c3ccccc32)c(C)c1 16284712 OVOPZIKXTPTTKL-BUHFOSPRSA-N 481.943 5.268 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 16732566 ACJWHMXPZXENLM-VWLOTQADSA-N 471.553 5.920 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(OC)c1 18122793 VUXHMNONJIHLCR-KWMCUTETSA-N 472.541 5.607 30 40 JKEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(Oc4ccccc4)cc3)S2(=O)=O)cc1 20558812 BCEWTNWMIIBBKC-TURZUDJPSA-N 496.588 6.274 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/c3ccc(CC)cc3)N(C3CCCCC3)C2=O)cc(OCC)c1O 22749008 HMJCDYPPHRUOLD-BQYHVMRESA-N 490.669 7.019 30 40 JKEB C=CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 27987725 OFMZPPOKISLSNG-MHZLTWQESA-N 485.540 5.311 30 40 JKEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccccc2Cl)c1 44859021 MXTGSTVFMGSGED-QHCPKHFHSA-N 460.965 5.755 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 78547182 OMQDTCWBACCTJN-HSZRJFAPSA-N 450.966 5.591 30 40 JKEB C[C@H]1CCC[C@@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@@H](C)CCC[C@H]1C 97944999 ZUOJLKWOJPKGHI-KPWCQOOUSA-N 480.440 5.107 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 100908844 FNXJEQANBWIXSM-BVMVRAIASA-N 497.682 6.323 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102482335 INDOYDFXYSMEEH-NHFXJNLRSA-N 499.350 6.369 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 102591993 UTHNNXRLJCRVLR-ZVRPETLXSA-N 487.364 5.400 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C 102733625 AUEQMAWTYIHNAD-IUKMQXEJSA-N 490.987 5.844 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 102931231 BUDHECPAZSDKEI-HOGKFDNTSA-N 493.357 5.259 30 40 JKEB O=[N+]([O-])c1ccc2nc(/C(=N\Nc3ccccc3)[C@H](O)c3ccc(Cl)cc3Cl)c(O)nc2c1 104292375 HITDSWDYKXJLFC-APMPPKRVSA-N 484.299 5.100 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F 169795163 IEZCKHWSNPDOTO-UHFFFAOYSA-N 492.335 8.943 30 40 JKEB C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(-c3ccccc3)s1)C2=O 253536543 VGZYSFLMWKRVEA-WBMVLPGNSA-N 458.667 7.301 30 40 JKEB CCN1c2ccc(/C=C3\SC(=Nc4ccccc4)N(CCOC)C3=O)cc2[C@H](C)CC1(C)C 260569919 SXRNPKIQQIEZFC-ODNHYCIJSA-N 463.647 6.049 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(Br)cc1 408590735 HRDZHMRNHHKNCB-AFUMVMLFSA-N 485.334 5.886 30 40 JKEB C=CCc1cc(CNc2cccc(C(=O)O)c2)cc(OCC)c1OCc1ccc(Cl)cc1 408607385 KKOWUSRJIMYHMZ-UHFFFAOYSA-N 451.950 6.357 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)O)ccc2C)cc1 408666954 AQUJPUDYGUISJD-UHFFFAOYSA-N 452.595 6.805 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1 408737619 FAULBPYXDOKZAJ-XKZIYDEJSA-N 452.938 6.258 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1OCc1ccccc1 408752115 FPVKJLLLVJNYJB-BUVRLJJBSA-N 489.553 5.773 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)cc1C 408816012 SEZUVTKHWHXILU-CFRMEGHHSA-N 486.666 6.415 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1 408891907 FENDAZXQXKNSPQ-UHFFFAOYSA-N 495.978 6.110 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1O 408907382 MSUYIEFGJJLNJX-NUVWRXCPSA-N 464.974 6.249 30 40 JKEB CCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cccc1OC 408910965 IFHWVPUWQIMYGV-BDOZFWBASA-N 458.583 6.207 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccc(C)cc1 408913250 PPKBJQXBLMDRFR-SCTUZPNZSA-N 475.408 5.789 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(N5CCOCC5)cc4)N(C)C3=O)c2C)cc1 408928796 JXTFSSWDXSYKCX-CXJLONCNSA-N 486.641 5.473 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc(C)c4)c(OC)c3)S2)cc1 408955978 ZHJSDQVBKJARGU-PCLIKHOPSA-N 474.582 5.873 30 40 JKEB COc1ccc(OC)c(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1 408975667 BYHMFZKXAZRFCW-QIFMOKMOSA-N 472.610 6.746 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)c3ccccc32)c1 408993411 DQFGHAJGQOWXFV-CFRMEGHHSA-N 457.986 6.543 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OC(=O)c1ccco1 409052078 GHKIFMWLBCBYPH-WYMPLXKRSA-N 453.907 5.730 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(Sc2ccc(Cl)cc2)cc1 409064364 GVRMCIQVQWDIQW-BRJLIKDPSA-N 451.857 6.864 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N/c1ccc(Cl)cc1 409077588 DVWOYCSGFJWGGU-PDJGVXKSSA-N 491.827 7.921 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4cccc(Br)c4)o3)c2C#N)C1 409083099 UUOUGIICCNRDBT-NKZWWHGNSA-N 467.432 7.544 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409097174 LPFQOMYOXZNSQU-YBFXNURJSA-N 450.343 5.803 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409140102 DFHIASUGTJXMTL-YBFXNURJSA-N 466.397 5.639 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Cl 409163357 QHOVBOACNREKGJ-NVMNQCDNSA-N 491.352 5.043 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1OC(C)C 409172571 KWWBWVGSKWHWTA-RGVLZGJSSA-N 456.951 5.634 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3cc(Cl)ccc3C)cc2Br)cc1 409211826 OJSFADPNMJGJFY-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB COCCCN1C(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)SC1=Nc1ccccc1 409224519 IAYYWYYFJRTGGY-WAXYGJJXSA-N 499.611 6.469 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)S1 409234705 XKYQKBQDHGVMHJ-LPYMAVHISA-N 469.393 6.772 30 40 JKEB COc1ccccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409294792 PHBTWGVJCJQWLH-UHFFFAOYSA-N 474.314 5.463 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409314312 QYBRXSRPFXECKR-AWEZNQCLSA-N 472.770 5.220 30 40 JKEB CC[C@@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083806414 WBHGPLKEPMQHHS-RXMQYKEDSA-N 488.206 6.514 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC)c(Cl)c1 1531327103 ZGUHRUZDVZNWLG-BRJLIKDPSA-N 497.220 6.089 30 40 JKEB C=CCn1c(SCCC(=O)Nc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCCC3 630237 WNFAKTYEXQRRNX-UHFFFAOYSA-N 469.632 5.042 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 2190917 XZIFMZBKNHGSCB-NYHFZMIOSA-N 459.658 5.468 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nnc1-c1ccccc1F 2616880 UPIBCRHMDUQBMW-UHFFFAOYSA-N 496.549 5.033 30 40 JKEB COc1ccccc1N(CCC#N)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12 2639267 NHZSPBLNXRMLKZ-UHFFFAOYSA-N 460.584 5.406 30 40 JKEB Cc1ccc(C(c2ccc(/N=C/c3cc(Br)ccc3O)cc2)c2ccc(C)o2)o1 4280954 KIKCXRVWEWTPKU-VULFUBBASA-N 450.332 6.888 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 6137166 VHKOOPWPTKKKGJ-HSZRJFAPSA-N 485.411 6.245 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(F)c1)c1ccc(Br)cc1 6446555 AXDYVRHGFWENCJ-NRFANRHFSA-N 466.306 5.367 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccccc1C#N 8438969 NKLKMGCYBYPEPC-HAHDFKILSA-N 462.571 5.711 30 40 JKEB CCOc1ccc(-c2nc(/C(O)=N/c3ccccc3Cl)cc3c2[nH]c2ccccc23)cc1OC 8791461 HWYHNPKNWMLLKV-UHFFFAOYSA-N 471.944 7.080 30 40 JKEB biogenic N#Cc1c(/C=C/c2ccccc2Cl)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 8873205 ULLRPJGSKBQTJY-PKNBQFBNSA-N 462.892 6.384 30 40 JKEB C=CCN1C(=O)N(c2cccc3ccccc23)[C@H](N(O)C(=O)Nc2cccc3ccccc23)C1(C)C 8926394 UFCLRYFKSDUCRG-AREMUKBSSA-N 480.568 6.449 30 40 JKEB Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)Nc5ccccc5)n24)COC(C)(C)C3)cc1 9187488 VNHNVSPWFVCDFL-UHFFFAOYSA-N 498.612 5.235 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Br)cc2)sc1C 9271306 PQMWHQVDMQCXHM-MRXNPFEDSA-N 475.389 5.367 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9313092 BLMDKLPFQSOYSU-AFMDSPMNSA-N 453.538 5.139 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 9354372 AWQFDPGLUZXWCE-UPCLLVRISA-N 459.929 5.442 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1 9968662 BLBIGJUEVKSAJW-AFMDSPMNSA-N 459.387 6.737 30 40 JKEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)n1 10399487 BCLSJCYBILUYFJ-NRFANRHFSA-N 479.524 5.047 30 40 JKEB Cc1nn(-c2ccccc2)c2sc(C(=O)[C@H](C#N)c3nc4ccccc4n3Cc3ccccc3)cc12 12523742 TWHWQXDKECKOEE-QHCPKHFHSA-N 487.588 6.284 30 40 JKEB CCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1cccc(C)c1 12768432 BIASOZRTSSSAQD-UHFFFAOYSA-N 488.617 5.326 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C)c(C)c2)c1 13100763 CUIGZNQQMRHGAC-UHFFFAOYSA-N 485.989 5.566 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(C(C)C)c(O)cc1C 13306306 WALKKTFYVSEAMR-QDJRPKQISA-N 469.632 5.827 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1)c1ccccc1 16673017 GJIRPFQVTDYBBS-LGJNPRDNSA-N 468.365 6.782 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 16741603 WGISNIPOBLPBSW-NRFANRHFSA-N 490.512 5.214 30 40 JKEB CC1(C)N(/N=C/c2ccccc2)[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1/N=C\c1ccccc1 17140156 DZBDYRFRJAFQSJ-RMGTXIJGSA-N 458.609 6.891 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1 25181972 NLXVORNXTBBTIU-SANMLTNESA-N 496.623 5.705 30 40 JKEB CCOC(=O)c1c(/N=C/c2c(F)c(F)c(F)c(F)c2F)sc2c1CCN(Cc1ccccc1)C2 25386422 FKKYNOIDQBAJRE-WXMAUWIXSA-N 494.485 5.929 30 40 JKEB Cc1cc(C)c(/N=C2/S[C@@](c3ccccc3)(C(F)(F)F)N=C(O)N2c2ccccc2)c(C)c1 27023836 OACMRXHPHOWZKA-XSMVLQQNSA-N 469.532 7.182 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1 27061679 SDXPAQIWSYTVSF-FQEVSTJZSA-N 455.919 5.202 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)c3)nc2c1 38180045 IPPSUNCVDAHSEA-DQKNBXDWSA-N 495.022 8.709 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)cc2)cc1 59303064 HUHNOKOLVNHFNG-MUFRIFMGSA-N 474.944 6.997 30 40 JKEB CCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 68576548 JQKQLVSOJNPRCA-UHFFFAOYSA-O 488.865 10.045 30 40 JKEB CCOP(=O)(OCC)[C@@](CC#Cc1ccc(C)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F 91252841 HXVUILRQPFFUPS-HSZRJFAPSA-N 497.450 6.188 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)C(=O)Nc1nccs1 100097181 PAMBTIYQFRVILZ-QPDIMOPTSA-N 493.466 6.930 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1 102865580 RDYKTEAZSBDBNO-ONQGDUAMSA-N 499.563 5.259 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 118916417 UYITYRCVDQMGBD-GTCOJQQBSA-N 458.589 7.292 30 40 JKEB CSc1ncnc2ncn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)c12 118925452 VYLBXXWXMGRADR-BEOOSWCLSA-N 478.662 5.265 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 123246795 GZAQNXZLFPMULH-RNLUFOAASA-N 482.771 6.567 30 40 JKEB C=CCOc1ccc(NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)cc1 225936488 OHLSGPCBGMSCIV-UHFFFAOYSA-N 467.996 7.072 30 40 JKEB COc1ccccc1Oc1ccc(/N=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)cc1 260572560 WVGZYWXMDPBHHM-ZTCXCAHESA-N 456.630 8.047 30 40 JKEB O=[N+]([O-])c1cc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)ccc1Cl 408740431 KOMJGJHIPLLOEF-AJBULDERSA-N 477.951 8.124 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(F)cc4)c(OC)c3)S2)cc1 408762113 JEEXAVODMBUSLH-UCQKPKSFSA-N 496.991 6.521 30 40 JKEB Cc1cc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)ccc1Br 408780399 CBTRGNBHHFGRIW-FSJBWODESA-N 493.186 6.520 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(Cc2ccccc2C#N)c2ccccc12 408794070 HIIPPPIOGHNESH-MHZLTWQESA-N 485.543 5.303 30 40 JKEB O=C1NC(=Nc2cccc3ccccc23)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408820100 TYVCXBABIQSCMC-XKZIYDEJSA-N 474.925 6.343 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S/C1=N\c1ccccc1 408862935 JLPNZFJGDLXDBN-DRIZYMKGSA-N 498.490 6.698 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(OCc4cccc5ccccc45)c3)S2)cc1 408890954 IYAFXXKBOYFZDY-PKAZHMFMSA-N 496.588 6.328 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408935692 INYWTQUMUNDZSW-XQPPUJSCSA-N 462.593 6.983 30 40 JKEB C=CCOc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1Br 409001320 HRWSMKQZYNHCSQ-RGEXLXHISA-N 486.387 5.558 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1ccc(Br)cc1 409073406 HMCWVWRDWAYKOS-CVKSISIWSA-N 481.346 6.424 30 40 JKEB COc1cc(OC)c(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Br 409084793 MXLZOBWPFXKIPQ-KWRYHKOTSA-N 461.425 6.301 30 40 JKEB Fc1cccc(COc2ccc(Br)cc2/C=N/Nc2ccc(C(F)(F)F)cn2)c1 409096907 LJKCSQXSWWXNMI-YPXUMCKCSA-N 468.248 6.027 30 40 JKEB Cc1ccc(NC(=O)Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)cc1 409097843 HONPSSIVFZQVIY-VFLNYLIXSA-N 495.461 5.961 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1OCc1cccc(F)c1 409278541 FZDKGLRCQHAKQI-UHFFFAOYSA-N 455.533 6.045 30 40 JKEB C=CCOc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409278842 GWYFOYHMZLANFZ-UHFFFAOYSA-N 481.508 5.274 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409291593 DFAGWZIRRTUCAM-UHFFFAOYSA-N 491.389 5.322 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(Br)cc3)c(C#N)c2-c2ccc(C)cc2)cc1 409344816 HJGDVPPMNJTMGH-MUFRIFMGSA-N 455.355 7.615 30 40 JKEB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)c(C)c1 409374708 XFPGOOCJOSESRG-WSDLNYQXSA-N 471.538 5.419 30 40 JKEB Cc1cccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)c1 409401043 AAXYMHRAWKQLFY-IDPBPBMLSA-N 499.792 5.131 30 40 JKEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)C 409406784 YVXHROOXQNKCIL-UHFFFAOYSA-N 453.542 5.470 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c2ccccc2cc2ccccc12 1531326617 LZFYHTMNBQNRAJ-VBICMNQQSA-N 484.397 6.861 30 40 JKEB COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1Br 682680 AHTIKTYAZWVOGR-JOCHJYFZSA-N 457.368 5.688 30 40 JKEB biogenic C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCCC3)=NC2=O)cc1 2306773 ZDGAXWKIHBKFCP-NCELDCMTSA-N 484.625 5.950 30 40 JKEB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 3205972 OESBOHVPVZAFOI-UHFFFAOYSA-N 476.295 6.232 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 8817076 OZOLNMYHEDANEZ-OAQYLSRUSA-N 478.476 5.366 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1 8817379 QYLSSHPYXBGNBP-HXUWFJFHSA-N 464.474 5.210 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8915022 VTJBZPNUHNWOON-RUZDIDTESA-N 482.605 6.765 30 40 JKEB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)[C@H]1C(=O)C(Cl)=CC(=O)[C@@H]14 9042439 RBMXOEUCEBPGAY-SDVLGWPOSA-N 459.026 5.491 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(C)c(C)c3)c(OC)c2)SC1=S 9136616 VZMDOTLQGVSMQA-XQNSMLJCSA-N 469.628 5.547 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 9271473 BNYZQUIYOWEIGD-QFIPXVFZSA-N 490.537 5.306 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(F)cc2)cc1 9379684 GXEOHWSJAVCQQL-NGOKVRLYSA-N 456.517 5.755 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 9775630 FFWNETWPISBEIL-UHFFFAOYSA-N 461.552 6.855 30 40 JKEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c1 11868608 WRCYVEJJLBUIKO-MYYYXRDXSA-N 458.510 5.837 30 40 JKEB biogenic C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1cccc2ccccc12 12311643 JGKXNTJQHMQPIS-WGOQTCKBSA-N 494.960 6.038 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccccc1F 12541516 XEPBJYFDNMFITA-UHFFFAOYSA-N 490.608 5.484 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(CCC(C)=O)cc2)c1 12696053 UDTFFONBINMKNN-UHFFFAOYSA-N 498.000 5.462 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)c1ccc(Br)cc1 13112988 BDBIWMRGRMVRCR-INIZCTEOSA-N 472.408 5.478 30 40 JKEB O=c1c2c(nc(N/N=C/c3ccccc3)n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 13764471 FFCPHEHLKPYTPH-RUMWWMSVSA-N 474.608 6.163 30 40 JKEB Brc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2)cc1 16478554 WEVRMYOZUINNHF-WSFYNJOLSA-N 466.378 7.787 30 40 JKEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)c1 16806200 JICWFQHVJSSBHU-SANMLTNESA-N 478.633 5.566 30 40 JKEB CCCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1Br 20196714 NLQJCHOZJKUBIJ-FSJBWODESA-N 486.204 5.141 30 40 JKEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1ccccc1F 32099972 WBPNYAMQVIOIDW-DBFSUHOCSA-N 482.943 5.624 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC 34853005 AXKRHESHXWGPKD-VEDQWSTJSA-N 474.582 6.138 30 40 JKEB CSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 36611335 GQTHTRNXNFZGCZ-NUGSKGIGSA-N 483.764 6.274 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@@H]2c1ccc(Cl)cc1Cl 44858648 JANPFLSZSYRRFD-JOCHJYFZSA-N 499.373 6.239 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C(=O)N1CC 59105204 BJNDKJYKEHMOEP-WBUAKJRLSA-N 489.435 5.739 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 59106051 LQMBIUOUWZQBBG-LDADJPATSA-N 477.355 5.443 30 40 JKEB COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4c(F)cccc4Cl)cc3s2)cc1 59483407 YPSIBBDZDIGUPK-RPPGKUMJSA-N 485.993 6.579 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 83292832 SCLBBZKIZOJJFO-MYYYXRDXSA-N 486.618 5.937 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC 97946019 WYYKLDJVHFLYDH-SILNSSARSA-N 465.637 5.501 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(CC)cc4)c3C)C(=O)N=C2S1 97964951 MDUFQFPYELMVEV-WLKIOIGBSA-N 475.662 6.636 30 40 JKEB Clc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 100397874 BNSRSQATXZWYSN-UZWMFBFFSA-N 467.399 8.869 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccccc3)cc2s1)Nc1ccccc1C(F)(F)F 100405962 NPWVEBLIXDOKME-UVHMKAGCSA-N 471.529 6.797 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4C)c3C)C(=O)N=C2S1 101178360 BGJIBAUCHADAEB-WOIBEVDJSA-N 475.662 6.691 30 40 JKEB Cc1nn(-c2ccccc2)c(O)c1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 102455117 RTSHMOLDVJUKNJ-JVWAILMASA-N 456.571 5.830 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102707239 FEAYJAYXXUCPJA-ZHHPLPSFSA-N 488.996 6.447 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 102771039 QBZOMMJDNVCOHM-MWCANZRFSA-N 473.956 5.328 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1 102863483 ACXMWYNIRKWABY-NHFXJNLRSA-N 480.542 5.522 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102924893 NRIIQRVWEVNAGM-MRJHHRETSA-N 494.931 5.724 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1ccc(Cl)cc1 103085912 RNILBVOGATZJSC-VORAFHTJSA-N 464.443 6.768 30 40 JKEB CCCCCCCCCCCCCCCCOc1ccc(/C=N\Nc2ccccc2)cc1OC 104206331 DZIYBPPDAZQKBR-ZXPTYKNPSA-N 466.710 9.001 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(OC)c(O)c1 104380078 AQAROQPPVPHEGY-BYNJWEBRSA-N 477.759 7.460 30 40 JKEB CC(C)(C)[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@H]2C1 105322479 OQKCDFWHWJHSTC-STQAOQCISA-N 482.624 6.928 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4ccccc4)N(CCOC)C3=O)cc2C(C)=CC1(C)C 208502757 QIBWXOHZIKTRMX-NMRWETQTSA-N 461.631 5.959 30 40 JKEB C[C@@H]1CCc2cc(F)cc3c2[C@@H]1C(=O)C(Cc1c(O)c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)=C3O 299738306 SWWBTISMTYDEKX-GIYNXVAASA-N 477.507 5.253 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408591779 KMLBRLQIMPSABL-KVSWJAHQSA-N 475.759 6.657 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC 408727025 XTDGYHCEQGYVHC-NKDOTSDESA-N 456.567 6.459 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)S1 408739501 WYALMJTYPKPLKH-MTJSOVHGSA-N 456.398 6.601 30 40 JKEB C#CCn1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c2ccccc21 408762838 MMZJJLIZHZRJPI-NDENLUEZSA-N 464.388 5.545 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)c(C)c1 408787199 UNQYHMFYAIFVGX-ZMOGYAJESA-N 472.326 5.544 30 40 JKEB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC#N 408810253 PEKWYBOXHLJLRW-WSUYGMELSA-N 462.595 5.652 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3c(C)n(C)c4ccccc34)sc3c2CCCC3)c1 408818843 PETZZEGDOMTPRY-MUFRIFMGSA-N 455.627 7.047 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 408846677 YHNAOQAPKDPJNL-VWLOTQADSA-N 485.967 6.051 30 40 JKEB CCCCCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cccc1OC 408906956 FGRDFESIMOOOBF-DKCMOLDMSA-N 482.602 5.675 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCc1ccc(F)cc1 408909217 GSXXHFOSXSFJRO-BQDPPGCGSA-N 490.600 6.736 30 40 JKEB Clc1ccc(OCc2ccccc2)c(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)c1 408940060 NLTGNXYOUWBNMO-QYDGWAMYSA-N 491.034 8.496 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1OCc1ccc(F)cc1 409068204 HSPRXUYCRRIJHW-VVEOGCPPSA-N 459.443 6.002 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OC(F)F)c2C(=O)Nc2ccccc2)C1 409164939 PZEUPINXUPAFPP-PCHPKZPRSA-N 482.596 7.503 30 40 JKEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3cccc(OCc4cccc5ccccc45)c3)n2)c1 409177528 GSYMGIMEDRAIMH-LQKURTRISA-N 480.549 6.897 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N/c1ccc(OC)cc1 409229086 JOMSALNKVOQJEW-GTZNUUOLSA-N 476.558 5.635 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)O)ccc3C)o2)S/C1=N/c1ccc(OC)cc1 409238787 LYTYIPDGBWBRDM-GNPNYKALSA-N 462.527 5.586 30 40 JKEB COc1ccc(-n2c(C)cc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2C)cc1 409296770 RJEHULMMORUUPR-UHFFFAOYSA-N 493.405 5.581 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cn(C(C)C)c4ccccc34)cc12 409306578 PNARGYRRNRFIHP-UHFFFAOYSA-N 476.536 6.236 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1 409376157 VGRKJYDDQDLBAQ-MXAYSNPKSA-N 453.882 5.125 30 40 JKEB C[C@]12C/C(=C/c3ccc(Br)cc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 1889180502 QMMSIRATOMZWML-HPMDKHPDSA-N 457.452 6.415 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037875575 UXTZXFGOAINEEV-NLPMMIMISA-N 471.037 7.370 30 40 JKEB COc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 713080 VUXPXGLIMJWIGO-UHFFFAOYSA-N 459.380 5.858 30 40 JKEB O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Br)c3O)cc2)CC1 1312380 FKKDVRBXGJPQIY-AFUMVMLFSA-N 488.769 5.114 30 40 JKEB Cc1c(/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c(=O)n(-c2ccccc2)n1C 1480458 CMCHYKIZBFHWMX-XODNFHPESA-N 459.855 6.167 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc34)c2C#N)C1 2083600 SZNIFGKVCMBLDQ-GOSISDBHSA-N 499.705 7.998 30 40 JKEB N#Cc1c(NC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCCC2 2328277 NJIPAOKTFMNRNW-UHFFFAOYSA-N 465.419 5.535 30 40 JKEB C#CCOc1cc(Br)c([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1OCC 2784318 SQOWLLAYJLOBFV-SFHVURJKSA-N 450.332 5.487 30 40 JKEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCCOc1ccc([C@H](C)CC)cc1 2850147 UYYHHVSNLGYRSD-FYHAJLKWSA-N 478.456 5.238 30 40 JKEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 3083474 FISKMAZSDNWCRH-JQAMDZJQSA-N 490.730 7.436 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 9275362 RUPPZMNVVGSEJZ-OAQYLSRUSA-N 495.373 5.826 30 40 JKEB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727912 XOEZURKWWLZNHC-OAHLLOKOSA-N 463.632 5.466 30 40 JKEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3C)c12 12686955 BPGAYZBTBNVNET-CCEZHUSRSA-N 453.521 5.621 30 40 JKEB Cc1ccc(N2C(=O)S[C@H](S/C(=N\c3cccc(C)c3)Nc3cccc(C)c3)C2=O)cc1 13576836 OSPGAMANTGTGKF-QHCPKHFHSA-N 461.612 6.671 30 40 JKEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)c1 13810268 KROCTOVNHTWXIH-MTJSOVHGSA-N 467.388 6.526 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 13882160 XFOLZUDWTFIFFS-VWLOTQADSA-N 490.556 5.259 30 40 JKEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 16729092 BFPRGSDWMFHSTD-UHFFFAOYSA-N 460.908 7.150 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CCc4ccccc4)C3=O)o2)cc1 22753600 KIANIRDIRJUGGQ-BQYHVMRESA-N 494.572 6.492 30 40 JKEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc3ccc(F)cc3nc2C)cc1OC 25674869 ULRLFEHMCUOIKC-JOCHJYFZSA-N 464.537 5.077 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)cc1 33722619 MBZKIKDJGYGATQ-GESPGMLMSA-N 474.332 6.145 30 40 JKEB Cc1ccc(N/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)cc1 96113520 UBPZFTXOVFFVGL-YQYKVWLJSA-N 455.565 6.741 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2F)c1 102546540 DXOVPMZAXLWGMS-COUQNMRISA-N 488.540 5.687 30 40 JKEB F/C(=C\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 103531306 AXADPUJLTABQDH-IWQZZHSRSA-N 496.107 7.166 30 40 JKEB Cc1ccc(NS(=O)(=O)c2ccc(C)c(N/N=C3/SC(=N)N=C3c3ccccc3)c2)c(C)c1 105969783 CRDXUURYTFERIU-DZKFKLMASA-N 477.615 5.309 30 40 JKEB COc1ccc(N/C=C\C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 118923829 FSSOAAYBEBLGEK-JMNCJCLJSA-N 491.672 6.701 30 40 JKEB CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1OC 408529397 HDTBSIDMDAEOOV-HVSIYQNKSA-N 493.028 7.173 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)c2C#N)C1 408571348 AKBBOZUWDYJWAT-BJRSVTDJSA-N 489.666 6.557 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1 408775533 UGJJFECHMNZFCZ-NHDPSOOVSA-N 499.375 6.162 30 40 JKEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)o1)c1ccc(Br)cc1 408777586 CORYVBYRVCYDLC-LSHDLFTRSA-N 488.190 5.578 30 40 JKEB Cc1cc(/C=N\c2cccc(Cl)c2Cl)c(C)n1-c1ccc(I)cc1 408778738 XWRBHVHRGDWMPK-KSEXSDGBSA-N 469.153 6.756 30 40 JKEB COC(=O)c1cc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)ccc1Cl 408778745 YCDBYSRHCBZWPE-WYMPLXKRSA-N 492.744 5.889 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408780373 BIGAROQHEBBHMN-UCQKPKSFSA-N 464.034 6.937 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cc(C)cc(C)c1 408892952 AZFUYKIEVWYLJQ-UHFFFAOYSA-N 485.624 6.324 30 40 JKEB CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408897201 QQQHKDQXIMUMQI-UHFFFAOYSA-N 488.672 6.383 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)S/C1=N\c1ccc(C)cc1 408913862 RWCHWGBMCYYSOC-KVIBZOFSSA-N 497.447 7.505 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O 408919239 VDMVZBTXAAZIMO-VCHYOVAHSA-N 487.762 5.223 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1ccccc1 408931048 GLSGNCQCWHAWBE-YBQHNUSLSA-N 493.028 6.560 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408931611 NWZHNVVQYLQEPU-ZBNITPKASA-N 481.574 5.223 30 40 JKEB COc1cc(C)c(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1C(C)C 409018912 WVKGOTSYAYHRCS-OCSSWDANSA-N 460.643 6.748 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)cc1 409099316 QCNRGJLKRDGNOH-BRJLIKDPSA-N 461.305 5.720 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O 409101640 PZUGWLGEXFTYOV-WOJGMQOQSA-N 475.320 5.159 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccccc1 409219992 WZWYLUJHODTKOA-HZHRSRAPSA-N 460.349 5.366 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409293709 LMQJWHIOKKRXOC-KRWDZBQOSA-N 471.944 6.523 30 40 JKEB CC[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409297011 VJFHGAUZCXPOIO-HXUWFJFHSA-N 487.559 7.022 30 40 JKEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409303147 GFTGDJFNGBPHHY-UHFFFAOYSA-N 494.429 5.438 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)CC 409324251 RSESQSMXHPINLH-MRXNPFEDSA-N 486.410 5.570 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 891119 DAWCYASGWPOSJE-HSZRJFAPSA-N 479.418 6.000 30 40 JKEB Cc1sc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c(C#N)c1C 916232 JFBCMVWTWYCTHP-UHFFFAOYSA-N 489.626 5.186 30 40 JKEB Cc1ccc([C@@H]2C=C(c3ccccc3)OC(c3ccccc3)=C2/C=N/CCc2c[nH]c3ccccc23)cc1 1755995 JZSNQUQMOQBEIJ-CKSJUWBYSA-N 494.638 8.356 30 40 JKEB CC(=O)/C(=N\Nc1cccc(C)c1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 1786171 UXAZNYJFYAVYNV-BYNJWEBRSA-N 496.423 6.656 30 40 JKEB Brc1ccc(/C=N/c2c(-c3ccccc3)c(-c3ccccc3)nn2-c2ccccc2)cc1 3091065 RRCMIFJUNQOUJB-TWKHWXDSSA-N 478.393 7.719 30 40 JKEB N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)c1 3220317 KCLSDWZOGQTDGV-UHFFFAOYSA-N 479.867 5.284 30 40 JKEB COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2Cl)c1C#N 6177019 GNOJVTXZUYCGMR-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 8426770 DYNLJNXRCHMSJK-XQTMCRIDSA-N 499.942 5.738 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8836999 PFPVWEYDTDZKNH-VWLOTQADSA-N 478.633 5.303 30 40 JKEB Clc1cccc(/C=N/c2ccc3cc4ccc(/N=C/c5cccc(Cl)c5)cc4nc3c2)c1 8885090 AERGKPKRWROQET-RVSCTIAXSA-N 454.360 8.196 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 8921481 HHTWFBDPKGSUDI-JOCHJYFZSA-N 464.880 5.220 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8987727 OCTDSGXSGXEBKZ-NRFANRHFSA-N 460.942 6.041 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)no1 8996630 XHCPLIAVKNPHKP-SFHVURJKSA-N 473.710 5.182 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9292565 RQIKGWQXVBRHLN-PPHZAIPVSA-N 481.592 6.086 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccccc1 9462582 YECJESNZYXSILU-HXUWFJFHSA-N 458.728 6.430 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(C(C)(C)C)cc1 9497578 ASMRLMCHFODKIA-UHFFFAOYSA-N 450.608 5.476 30 40 JKEB Cc1ccc(OCC(=O)Nc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)c(C)c1 9581532 MNKDJEHQYKTGAL-AWNIVKPZSA-N 464.359 5.980 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O)c1ccccc1 11869154 ILYHXSGGEUKEHQ-LMSRTUJASA-N 460.482 5.003 30 40 JKEB biogenic CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 12416341 OXGDKGOVZXCECR-AVRWGWEMSA-N 458.558 5.888 30 40 JKEB CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1cc(Br)c(O)c(Br)c1 12655590 XUGIHOZXBIIPHY-DRLCKABXSA-N 499.203 5.389 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccs2)c1 13110243 QGTPDFCVKZRTPQ-UHFFFAOYSA-N 481.426 5.366 30 40 JKEB N#Cc1ccc(/C(Cl)=C/c2ccc(/C=C(/Cl)c3ccc(C#N)cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 13403147 MGZQRVWLAREXGQ-CHQRTDLRSA-N 491.290 6.720 30 40 JKEB Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)cc1 16957611 CDTBUKVBQVDVBD-SAPNQHFASA-N 482.008 7.521 30 40 JKEB in-vivo CC(=O)N(C(=N\c1ccccc1)/C(=N\c1ccccc1)N(C(C)=O)c1ccccc1)c1ccccc1 17154903 LAVUVOBVYVYWCM-SNQKRLHOSA-N 474.564 6.553 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)Cc2ccccc2)cc1 18043207 HPHNXQQZITZODJ-HHHXNRCGSA-N 489.571 5.772 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20219750 GRBTUDRNRHWWMJ-AREMUKBSSA-N 494.632 5.183 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)cc1 59566926 ODCURRMOOAJFFW-BKUYFWCQSA-N 470.425 6.855 30 40 JKEB CCCCCCCCCCCCCCCCOc1ccc(-c2nc3ccccc3s2)cc1OC 68603680 MWOWXKWJHVSZNK-UHFFFAOYSA-N 481.746 9.832 30 40 JKEB COc1cc(Br)cc(/C=N\c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O 97137930 DVWJJDKSDPNFBG-ZRGSRPPYSA-N 482.403 5.405 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N/c1cccc(C(=O)O)c1 101557867 VAPKXEONKHIFPA-LSRULMOLSA-N 493.497 5.186 30 40 JKEB C=CCn1c(-c2ccc3c(c2)OCO3)cs/c1=N/c1ccc(-c2nnc3n2CCCCC3)cc1 102632605 BZFBYXUVDJHWGC-CYYJNZCTSA-N 471.586 5.349 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102647739 HMYUUOGIGAUVKA-PLWHFILJSA-N 487.552 5.404 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O 245241850 REMKSAJXPGKXIJ-MWAXIRNISA-N 470.570 5.675 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC 408538811 BZYMUILQQRWCHU-SILNSSARSA-N 499.007 6.063 30 40 JKEB CCn1c(N/N=C/c2cc(C)n(-c3ccccc3I)c2C)nc2ccccc21 408692943 YYADQPYEBAJPRG-ZVHZXABRSA-N 483.357 5.514 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(C)c(C)c([N+](=O)[O-])c2)NC1=O 408817684 YFVIYJMHOLABSP-GRSHGNNSSA-N 488.363 5.431 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)c([N+](=O)[O-])c1 408844243 CREDHIZZTMHWDJ-NTFVMDSBSA-N 485.565 7.106 30 40 JKEB Cc1cc(/C=N/Nc2ccc3ccccc3n2)cc(C)c1OCc1ccc(Cl)c(Cl)c1 408849941 BFZLGWIVLGJWMH-CCVNUDIWSA-N 450.369 7.183 30 40 JKEB Cc1cc(/N=C\c2cc(Br)c(Br)o2)ccc1I 408857805 QAEWQAIHXLLZEW-SOFYXZRVSA-N 468.914 5.468 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OCC 408883395 UIIMONVNWYIFFB-JZTPWKODSA-N 464.631 6.667 30 40 JKEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408932056 SNJBWWVIBWIYHK-PPOKSSTKSA-N 493.695 7.149 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408942627 ZTQNEJYYLNYVOR-ZQEIKDJDSA-N 452.598 7.451 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccccc3Cl)cc2)oc(-c2ccccc2)c1-c1ccccc1 408978399 ZLGLXIVEXVWQJJ-QXUDOOCXSA-N 488.974 8.468 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(F)(F)F 409036789 BMJIAKHGQLCFAG-UJOWUYHQSA-N 495.111 5.113 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cc(Cl)ccc3O)c2C(=O)Nc2ccccc2)C1 409076885 BRSUOHFEODKAIW-FOCLHDTISA-N 467.034 7.261 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1OC 409079160 KFZCQGYPAJQIIL-TWDJDDHFSA-N 454.979 5.621 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1cccc(F)c1 409079194 AAJZLMYGYJAEGX-NDENLUEZSA-N 496.332 5.910 30 40 JKEB CC(C)n1cc(/C=C2/S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)c2ccccc21 409166721 FRZIFZWCNGITSK-QXTIGVTFSA-N 465.622 7.069 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc(OC)c1OCc1ccccc1 409167005 GXCJLVZBLMGYRL-QQXSKIMKSA-N 496.588 6.111 30 40 JKEB CCOc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OCC)c2)cc1 409200278 HLPKVIKRZFIYDB-RWPZCVJISA-N 474.435 6.954 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1 409202123 PAGQZNHDISCLIE-UXHLAJHPSA-N 486.955 6.909 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1OCC 409288280 FQWBKAAYPWWUCO-UHFFFAOYSA-N 493.563 6.218 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2Br)cc1C(C)C 409296487 HSIZDFZEIZXCHZ-UHFFFAOYSA-N 490.401 6.149 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccccc1C#N 409336565 PRTOGRCAKALDAQ-ZDYYVWHCSA-N 461.568 5.410 30 40 JKEB N#Cc1c(/N=C/c2ccccc2OCc2cccc(Cl)c2)oc(-c2ccco2)c1-c1ccco1 409369978 IRGYRMGGHLCLHD-OKCVXOCRSA-N 468.896 7.654 30 40 JKEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 1531255903 UNZGRIJYHKOZDD-HEOQCTJZSA-N 486.410 5.741 30 40 JKEB C=CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385720 UFZHGPCMJAIWCI-CVKSISIWSA-N 460.877 5.072 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 1097800 FXWQQHZLRBNDDN-OAQYLSRUSA-N 453.325 5.475 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O 1438882 ROBCTMOINUPRSP-CLYVBNDRSA-N 499.563 5.115 30 40 JKEB O=C1C(Cl)=C(Nc2cccc3ccccc23)C(=O)C(Cl)=C1Nc1cccc2ccccc12 1577913 DDQKDZKPAGBZRU-UHFFFAOYSA-N 459.332 6.570 30 40 JKEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c2c3c(sc2n1)CCCC3 1803355 BTVYHGNTLVOTCM-GFCCVEGCSA-N 468.673 5.667 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCCCC 2055128 OZHSOJBWEHAWSZ-RUZDIDTESA-N 453.623 6.203 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)o1 2762180 HNXMTUPLJVDEIL-BCHFMIIMSA-N 481.614 5.255 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3211594 OHGIMYXKENFHAJ-UHFFFAOYSA-N 480.655 5.487 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 6280725 FCFZUGMQSQSIRZ-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc3c(c2)OCO3)cc1 6406782 KDDIIWGMQOXPBG-JOCHJYFZSA-N 470.506 5.116 30 40 JKEB Cc1cc(C)n(-c2nc(N/N=C/c3cccc(Oc4ccccc4)c3)nc(Nc3ccccc3)n2)n1 8456269 JDEJETSLZGYEDW-MTDXEUNCSA-N 476.544 5.656 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8771831 XZKAWLQGKHBWAJ-FQEVSTJZSA-N 480.998 6.357 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8973908 ZGGRKDFJKNQOIK-VWLOTQADSA-N 482.605 6.819 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccs3)cc2)c1 9185698 XCJCNKMPCXIWAC-VWLOTQADSA-N 490.625 5.166 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(CC)cc2)nc1C 9556635 WBXJKRWYSCJHTA-OAQYLSRUSA-N 486.549 5.213 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1 10118771 VIOJDCNWFNWTEN-JFLMPSFJSA-N 473.798 6.204 30 40 JKEB O=c1oc2ccc(Br)cc2cc1-c1cnc(N/N=C/c2ccc(Cl)cc2)s1 12577027 NODDPZGWMMBCEL-NUGSKGIGSA-N 460.740 5.778 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1N2 12652353 QBNYWBCBRIYEDY-OLILMLBXSA-N 480.589 6.484 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)c1C 13063190 RMNGJQSDBHRPPA-UHFFFAOYSA-N 476.577 5.565 30 40 JKEB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 14126478 BHSWPWBIJYHYQN-UHFFFAOYSA-N 481.647 5.037 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@H](C(C)(C)C)C3)cc1 15946128 CGRAPERODLUAMF-DSWROXKMSA-N 481.061 7.564 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)ccc1O 17860456 XUGWQKIGTBOVEZ-OAQYLSRUSA-N 492.940 5.447 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 20146196 MFADGQGQJIZEDY-XDHUDOTRSA-N 478.570 5.504 30 40 JKEB COc1ccc(CN/N=C/c2cc(Cl)c(OCc3cccc(Cl)c3)c(OC)c2)cc1OC 20196446 YYQZWSSHKOGPOQ-CCVNUDIWSA-N 475.372 5.722 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20232287 OLPBTMQKJSWILP-NDEPHWFRSA-N 498.623 5.276 30 40 JKEB N#Cc1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2 23153755 WHRNHZVHMQJCEF-UHFFFAOYSA-N 465.578 6.223 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(Br)c1 35164415 GOKZCSHVNHURQW-OAQYLSRUSA-N 465.432 5.026 30 40 JKEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1sc2cc(Cl)ccc2c1Cl 35526394 MKQZLMMUKFSHDC-UHFFFAOYSA-N 496.441 5.711 30 40 JKEB C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2sccc2c1=O 36828323 DREKZMBSOIBMMT-UHFFFAOYSA-N 457.602 5.077 30 40 JKEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 59485696 QABLZIUPUILGKC-SWTPCDENSA-N 494.676 5.137 30 40 JKEB CCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 101285356 MYFIIQNEXGUVAW-SANMLTNESA-N 477.605 6.246 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccc(Cl)cc1 102492136 NQHJHEACMBQKLI-CZNAVJSXSA-N 496.950 6.149 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 102519261 USABJSWFBRBGDT-GHNGSUTGSA-N 463.704 5.570 30 40 JKEB CCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 102684405 PSPGBYBRADQCNN-PQHLKRTFSA-N 470.613 7.287 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 253501179 KONAXQKGWYDUTG-CJNOQCJXSA-N 482.749 7.776 30 40 JKEB biogenic,in-vitro COc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)[nH]c2c1 408554750 FIQRQSJGFFUBNW-CYBMUJFWSA-N 454.621 5.386 30 40 JKEB Oc1ccc(Cl)cc1/N=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 408732257 QDMKQYNFWSJAFH-BIZUNTBRSA-N 483.398 8.574 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3C)c2C)S1 408883011 PYKYUGDQPRKAMY-UUYOSTAYSA-N 466.006 6.265 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1ccccc1Cl 408904219 GPPHBEVNKODYBZ-LFVJCYFKSA-N 472.972 6.462 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N\c1ccc(C)cc1 408908520 AFJGTHWBPFZOBK-HUOZHCEOSA-N 477.542 6.186 30 40 JKEB CCCN1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)S/C1=N\c1ccc(C)cc1 408910139 FWHDLFMPCNAQMZ-JBXMWWLNSA-N 492.644 7.741 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4OC)c3C)S2)cc1 408949684 BTTXUVDXJXUWHQ-YDZHTSKRSA-N 492.557 5.301 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3CC)c2C)SC1=Nc1ccccc1 408961694 URBANUIHVJTNMD-FZFZTRJPSA-N 457.643 6.979 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccccc1OCc1ccc(Cl)cc1 408966511 OXIMSMNSRGTGFG-UDWIEESQSA-N 489.811 7.117 30 40 JKEB COc1cc(C)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1C(C)C 408971804 LLGVWMMYBBKRDD-UXHLAJHPSA-N 474.670 7.850 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1cccc(Cl)c1 408983461 KNFWSLCROCLRCL-GPCSKMTCSA-N 490.072 7.684 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCc1cc(OC)ccc1OC 408991633 QTJOVGNWOCBWHF-MYYYXRDXSA-N 490.581 5.573 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1 409012580 KNMAQFIJGQPEIC-OZHVRZOASA-N 451.588 6.228 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409013994 OJLROFSQABHDFO-HZHRSRAPSA-N 485.496 5.008 30 40 JKEB Fc1ccc(COc2c(Cl)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Cl)cc1 409100458 NOMRVIOWBVTLCW-HIUVJMHLSA-N 458.242 6.571 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O 409101328 BDKVFBGDDOFPNU-WOJGMQOQSA-N 478.339 5.398 30 40 JKEB CN1C(=O)/C(=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409122087 XEHOFQTXRPCXOC-ODBSEERQSA-N 471.626 6.249 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 409132477 YCCGIQUUEANPAT-KGENOOAVSA-N 497.389 5.234 30 40 JKEB Cc1cc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)ccc1F 409187462 QRJFCELPRIFAJB-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 409201359 LXXXHEXZCBKYSI-DHRITJCHSA-N 460.755 6.449 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)o2)cc1 409237097 IYBDCLMEKOKUME-FYJGNVAPSA-N 466.946 5.977 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N/c1ccc(F)cc1 409239609 HQILPPKENYFGTN-FYCBZXFJSA-N 467.478 5.626 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCC 409329312 DNEGRSVUOLIMPO-MOSHPQCFSA-N 470.572 5.527 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1C 409381596 HKKYOXFKKRQJBD-QXUDOOCXSA-N 492.663 7.539 30 40 JKEB O=C(COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccccc1F 409401693 FBUIXJBDMZMUTK-UHFFFAOYSA-N 492.510 5.102 30 40 JKEB CC(C)(C)COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531093951 ITUIGBNJLLRNTE-WGARJPEWSA-N 470.411 5.764 30 40 JKEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)CC 1531383150 YLXQBQCUAUDKSK-MXEPNMHZSA-N 467.569 5.860 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 717491 JUISVYCQDRDJNL-VFNWGFHPSA-N 461.505 5.692 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 1413471 JCXGAQSTZULLTO-XMMPIXPASA-N 491.374 6.296 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(F)c2)cc1 1413499 XPRYQVFUXZBLIQ-RUZDIDTESA-N 470.500 5.137 30 40 JKEB COc1c(Cl)cc(Cl)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 2189055 JAKCLULGMWHYJG-XMMPIXPASA-N 452.381 7.465 30 40 JKEB Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2ccc(C)cc2C)c(C)c1 3165300 BJSSWXTXWGRXTF-UHFFFAOYSA-N 496.398 6.039 30 40 JKEB COc1cc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)cc(OC)c1OC 3265617 JMKFZAZGNKSVAY-UHFFFAOYSA-N 485.565 5.602 30 40 JKEB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 3292001 AFWUXBVLUOQAAU-UHFFFAOYSA-N 486.626 5.181 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1C 3293036 RNDJBGUPYBJWKX-UHFFFAOYSA-N 464.974 6.261 30 40 JKEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 8426780 YXIPIWUNKAIHBQ-PNJMJVHGSA-N 477.561 5.037 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2OC)cc1 8438764 OSFUKKXMEAGNGB-SANMLTNESA-N 482.536 5.006 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1OCc1ccc(Cl)cc1Cl 8717601 UKRQBNFWHIARCM-QFIPXVFZSA-N 469.372 5.822 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)ccc2OCCCOc2ccccc2Cl)cc1 8874994 DKTGKQJNMXLAPW-MFKUBSTISA-N 460.317 6.196 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 8896695 GOFQLFULRMLLEZ-LOSJGSFVSA-N 498.608 5.757 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)c(OC)c1 8916632 BNPLJGBQUAPUSS-MDKLSPHFSA-N 498.579 5.505 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 9008717 BRUWCAVRXSXJQE-HSZRJFAPSA-N 488.634 6.881 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1 9186463 ADWSCRBXTZYUJF-QFIPXVFZSA-N 456.523 5.396 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 9234690 NOBYASSBMLJLMF-NRFANRHFSA-N 476.579 5.766 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Br)cc2)sc1C 9271307 PQMWHQVDMQCXHM-INIZCTEOSA-N 475.389 5.367 30 40 JKEB O=C1N/C(=N\c2cccc(Br)c2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 9311686 LEXAESKNSOYBRG-WQRHYEAKSA-N 470.304 5.509 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9312617 GELNRZNFZBEIKG-OAQYLSRUSA-N 497.345 5.317 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)cc1Cl 9612664 PXPPRSSAXHKXRT-UHFFFAOYSA-N 472.039 5.691 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccccc23)n1 9634733 JZCUBIYYHDHSLQ-KRWDZBQOSA-N 495.427 5.793 30 40 JKEB COc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)c1 9846364 SWLPPSIBPSLSIU-HZVWYJMBSA-N 473.598 5.288 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1cccc(Cl)c1 9846375 TVDTYRBAMAXTDN-XOFWUJAUSA-N 463.990 5.543 30 40 JKEB CCOC(=O)N1CCc2c(sc(/N=C/c3ccc(OC)cc3)c2C(=O)Nc2ccccc2OC)C1 9907670 PVRPJLMGKZHECE-JFLMPSFJSA-N 493.585 5.283 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 12193327 GOYUANPYNTWXHO-CUNXSJBXSA-N 476.960 6.164 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3C)N(c3ccccc3)C1=O)S2 13303974 GKIIDJSPEFIEDB-SCMILFJUSA-N 473.623 6.491 30 40 JKEB C[S@@](=O)[C@H]1CCCC[C@@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 13591474 KXSNCHSJSCYGPI-DEDGKJITSA-N 468.669 5.493 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)c1 13809865 CLHWVJQPQVISJB-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14133437 JUJXSUAATULXBO-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB Cc1ccccc1C(=O)Nc1ccc(OC[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1 17135875 UMGWIWWHOGKIPQ-QFIPXVFZSA-N 478.548 5.437 30 40 JKEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(OC)cc3)S2)c1 18107502 XFBJCWVFWJJRLE-YMVPSHTBSA-N 495.626 5.316 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2Cl)cc1OC 18198470 NBNFLEJOXVJPJF-MCMMXHMISA-N 471.344 5.018 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C/c1cn(CC)c3ccc(OC)cc13)C2=O 20646548 PHRADTFBOXLGHS-JVWAILMASA-N 476.617 6.394 30 40 JKEB O=C(/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)C(F)(F)F)c1cccs1 27061997 GECDEBDFQKEWKT-FOWTUZBSSA-N 458.486 6.060 30 40 JKEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 32634622 ZBCMEGSKSKZLFJ-KHKLNJMESA-N 493.050 5.088 30 40 JKEB CCCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC 70698832 YGYBYOFRCKMZKG-IQPSODPJSA-N 490.688 6.770 30 40 JKEB biogenic CC(C)=NNc1nc2cc(C)c(NC(=O)COc3c(C)cc(C)cc3Br)c(C)c2s1 72228853 XBPVLGRAAKBPLE-UHFFFAOYSA-N 489.439 6.118 30 40 JKEB CC1(C)C[C@H]2C[C@@]1(C)CN2c1ccc([N+](=O)[O-])cc1/C=N/c1ccc2c(c1)oc1ccccc12 100098774 UDUHQDJPSLFYNB-RNYFYMPSSA-N 453.542 7.260 30 40 JKEB Cc1cc(N/C=C/C(=O)c2cccc(OCc3c(F)cccc3Cl)c2)ccc1Br 100101057 APSXAMGARILZQJ-ZHACJKMWSA-N 474.757 6.938 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1 102368943 SFYBAZCWGMIABD-LFVOPCPISA-N 499.386 5.319 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 102509542 FOXWBAYLXMIUII-SBXHHDGASA-N 485.024 5.201 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 102513812 LPIJIDQATYOYLB-MOBKVPTQSA-N 490.556 6.261 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)o2)cc1C 102708394 JFEPAEMFIVCECP-BUANBSPESA-N 488.565 5.758 30 40 JKEB CC(C)C/N=C1/SCCN1C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 102927098 XLZXEFJSLJKCGE-WJTDDFOZSA-N 468.420 5.865 30 40 JKEB O=C1C(=O)N(c2ccccc2)[C@@]2(c3ccccc3)C1=C(c1ccccc1)O/C2=N/c1ccccc1 104243515 HUKOTZSDCBJAET-QMMFTLRZSA-N 456.501 5.670 30 40 JKEB CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1 108268764 VHBUENQVZJWVAC-UHFFFAOYSA-N 463.662 6.961 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 408592767 NUBCSRLKMOEQHS-LGJNPRDNSA-N 483.908 5.133 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(Cl)cc4)NC3=O)c2C)cc1 408740346 BGDUXWJYZMTBSY-FYJGNVAPSA-N 465.962 5.426 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408810473 KRZGXJZWPZELSM-FBHDLOMBSA-N 477.796 7.564 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1 408897041 MFXTWIFRQGWWQZ-UHFFFAOYSA-N 463.618 5.583 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC 408900575 YXEKASRSZDOWBV-UHFFFAOYSA-N 486.008 5.363 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 408915134 XBAFIPLYGWOUHM-DMYYLQPXSA-N 461.543 6.566 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3c(C)cc(C)cc3C)N(C)C2=O)c1C 408959886 HLBDXIJBWGGYDK-FXALAWDZSA-N 471.670 7.124 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3C)N(C)C2=O)c1C 408960364 LFHDDBMNQPDJSU-HRUMIUIVSA-N 487.625 6.205 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408967006 RNLBVRNZSDGOCZ-ZVHZXABRSA-N 473.985 6.243 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc2ccccc2c1 408967265 UFCXEIRAAZXXRQ-WPWMEQJKSA-N 480.589 6.627 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C(=O)O)cc1 409062496 VQMRAQCWQMWLRZ-XHFTXJRRSA-N 477.498 5.485 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(OCC(=O)O)c(Br)c3)c2C#N)C1 409077106 CPGORLPTFMYYSX-MVJNIROCSA-N 475.408 5.747 30 40 JKEB Clc1ccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409187390 PVNAUGDRTRUISR-MSXFZWOLSA-N 479.599 7.195 30 40 JKEB Brc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccccc1 409202665 SQUBQDZIXIQGEV-MTDXEUNCSA-N 458.355 7.571 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 409210153 FGDAIOYHIXOKBM-WOJGMQOQSA-N 452.879 5.327 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCc1cccc(F)c1 409213000 NUEZLPQDOILWKC-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1 409216611 JWEJKHSFAWZWBP-AFUMVMLFSA-N 485.334 6.094 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1cccc2ccccc12 409248857 RTDBHYWTZLQWEG-NLRVBDNBSA-N 487.621 6.992 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N/c1ccc(F)cc1 409249840 PEOFRSSKEIQRQR-KBCCKEIDSA-N 469.585 6.761 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N/c1ccc(OC)cc1 409252924 YFYYCLPITOMVTN-ASAQIREPSA-N 479.514 5.496 30 40 JKEB COC(=O)c1ccccc1-c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)o1 409283434 IYOZYOZZYFMBGO-UHFFFAOYSA-N 455.514 5.373 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409285176 VOZXBHHTDCMBKY-UHFFFAOYSA-N 483.797 5.719 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2F)c1 409291467 COXNCCZPQJTWKS-UHFFFAOYSA-N 480.337 5.322 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(C(=O)O)cc1 409297232 SPSTXMUSQUOIPG-UHFFFAOYSA-N 468.557 5.432 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 409301441 FRTNLPRQMTVXQJ-SNVBAGLBSA-N 469.202 5.379 30 40 JKEB Cc1ccccc1NC(=O)COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409405774 VHEBJRAWSCBPCD-UHFFFAOYSA-N 488.547 5.272 30 40 JKEB CCOc1ccc(-n2cccc2/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531244934 HUPNCDJONSAJSY-DCMOEJRUSA-N 493.405 5.744 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cc(Cl)ccc2C)o1 1531317776 SYKSOMAEOWGIHB-HWDKICEFSA-N 498.808 6.777 30 40 JKEB CC[C@H](C)Oc1cccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531318611 OSQFWGRVECHWEU-NDLIEXHRSA-N 456.384 5.732 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(F)cc2)[C@H](CC)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037874950 FLPHUQISEQKVIR-AMEVOLBXSA-N 477.370 6.268 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(F)cc2Cl)o1 648657 SQYWXJNHSSTZHD-QHCPKHFHSA-N 459.901 5.182 30 40 JKEB N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1C#N 1264771 FFOBYXWJHZALNT-UHFFFAOYSA-N 451.265 5.569 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414736 DJCDDOOOWKKQSW-RUZDIDTESA-N 470.500 5.137 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c3ccccc3n2)o1 2081427 JTWHHVOEMATBJG-KRWDZBQOSA-N 469.610 7.140 30 40 JKEB CSc1nc2ccc(/N=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)cc2s1 2176765 DPOLGOJXBJRCIU-CIAFOILYSA-N 450.574 5.489 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nnc2-c2ccccc2F)cc1 2623329 PYHIZHKMIUEAOB-UHFFFAOYSA-N 489.551 5.560 30 40 JKEB Cc1cc(C)c2oc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3O)nc2c1 3032234 YEPZRDHCURIYNJ-KIBLKLHPSA-N 471.738 6.689 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 6157046 GTQSOPPDRVXJEM-UHFFFAOYSA-N 477.416 7.895 30 40 JKEB COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1OC 8437024 SULCVVMRGJZAJY-PDGQHHTCSA-N 475.497 5.294 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Oc3cccc(OC)c3)c2C#N)cc1 8445800 FZXLOMNHIFOZDW-UHFFFAOYSA-N 482.561 6.002 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(F)F 8685530 MAIJIFHMJOBHBL-WLRTZDKTSA-N 473.497 5.302 30 40 JKEB COc1ccc(/C=N/Nc2nc(Cc3csc(N/N=C/c4ccc(OC)cc4)n3)cs2)cc1 8770109 SUIIDCVGWSDTAK-DWGHPKEWSA-N 478.603 5.100 30 40 JKEB Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 8818453 CBXGHWCTCDKAPD-KKMKTNMSSA-N 467.360 5.028 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccccc1Cl 8820891 SSBMZRJUIAXVCY-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 8854581 XUZLTRQDLMKBFM-RHANQZHGSA-N 485.565 6.476 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)c1 8996551 AIZNHPHJRYDSIJ-QFIPXVFZSA-N 474.513 5.535 30 40 JKEB COc1ccc(Br)cc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 12468247 WNEPDZYDHJVUAB-PKAZHMFMSA-N 462.391 5.179 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nc3cc(Cl)ccc3s2)n(C[C@@H]2CCCO2)c1C 13128167 NCLSIQHDWMXNLA-HNNXBMFYSA-N 461.012 5.150 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567805 HQBKLISLDQCROJ-SFHVURJKSA-N 469.965 5.530 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccs2)cc1C 13570302 HUIHNHMBGYIQIG-NRFANRHFSA-N 476.579 5.766 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1O[C@H](C)CC 13881459 AXCBTVDAAUWJGU-CQLSMYGBSA-N 493.398 6.056 30 40 JKEB Cc1oc(-n2c(C)cc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)c2C)c(C#N)c1C 14408492 CSYABTDOYMKQNW-FABQOPTDSA-N 484.559 7.725 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cc3ccc(O)c(/C=N/c4ccc([N+](=O)[O-])cc4)c3)ccc2O)cc1 14922745 OHEHLJAPUYDUCA-LPHFKDDMSA-N 496.479 6.006 30 40 JKEB N#Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)c(Cl)c2)c1 15275044 ZSTKFAIACVTWNI-UHFFFAOYSA-N 481.368 5.239 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 18200392 MIRXFGRWNQFTCW-AREMUKBSSA-N 483.656 7.046 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2I)C2=C(CCCC2=O)N1 19798099 PFIDWIAUTLSSHF-OAQYLSRUSA-N 491.369 5.135 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 20280616 KQWPDKJZAHFTDI-AREMUKBSSA-N 494.632 5.103 30 40 JKEB COc1ccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)cc1 28219485 YREFXPKEPGTMHD-MZJWZYIUSA-N 463.990 6.562 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3ccc4cc(Br)ccc43)c2C#N)C1 32124692 OSECZDRHRFPJGA-OAHLLOKOSA-N 470.436 6.127 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 35164435 KMIWSBFTANPYDY-RUZDIDTESA-N 483.052 6.211 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5)cc([N+](=O)[O-])c4O)ccc3o2)cc1C 38179880 GRZFELHRWPIEGA-OCSSWDANSA-N 477.520 7.067 30 40 JKEB CCCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 97951236 XSQIAHDAFQIGQI-JDXGNMNLSA-N 489.059 8.240 30 40 JKEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2Cc2ccc(F)cc2)cc1 100129381 IXQGKYFEUXJKJH-FPCFPJRVSA-N 497.979 5.648 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCC#N)c(OCC)c2)S/C1=N/c1ccc(OC)cc1 100260199 CMXGLWYMUWEUSU-SGXAETBLSA-N 451.548 5.010 30 40 JKEB Brc1cccc(/C=N/CCCCCC/N=C/c2cccc(Br)c2)c1 100496713 OYGMBTLDXZXEAN-DFEHQXHXSA-N 450.218 6.310 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 101287282 CQFQMAOBTNTHDP-CJJGVWJISA-N 468.553 5.392 30 40 JKEB N#Cc1c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)sc2c1CCCC2 101942954 AYCJYEJEKQKIDB-CWHQOTMQSA-N 486.622 5.663 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 102929742 CUCVZVPPCRQSJM-AYWGPLOBSA-N 470.550 5.630 30 40 JKEB N#Cc1ccc(/C=N/n2c(-c3cccc(Br)c3)cs/c2=N/c2ccccc2F)cc1 102960588 SOZVKAJBSLAKKF-LWHYZWAXSA-N 477.362 6.104 30 40 JKEB CCO[C@]12CC(C)(C)C[C@@](C)(CC3=C1/C(=N/NS(=O)(=O)c1ccccc1)CC(C)(C)C3)C2 103750302 VSDWFEUDRGJUOS-CXKVKDNLSA-N 458.668 5.833 30 40 JKEB O=C(C/C(=N\CC/N=C(\CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 104207914 XCESBWHANCTJOW-BNRZXNFUSA-N 472.588 6.511 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1Cl 408739387 WBERMFYHXJVJPY-ROTLSHHCSA-N 482.996 6.415 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc2ccccc2c1 408750727 QYODRUGENXDCNR-WKIKZPBSSA-N 462.893 5.830 30 40 JKEB N#Cc1c(/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)sc2c1CCCC2 408818777 OVVRSDZESCDMHD-OKCVXOCRSA-N 456.998 7.635 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC)cc3OCC)S2)cc1 408952829 NCOQSSPGKNDTRP-UDWIEESQSA-N 491.407 5.537 30 40 JKEB COc1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)c([N+](=O)[O-])c1 409081555 PZFNOWGWHZUZQE-FYDYWCEBSA-N 463.559 6.698 30 40 JKEB C=CCOc1ccccc1/C=C1/SC(=S)N(c2cccc(C(=O)Nc3ccc(F)cc3)c2)C1=O 409102540 YNUNTTYRNRCKOP-XQNSMLJCSA-N 490.581 6.049 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)c(Cl)c3)c2C)C1=O 409108399 XLBNQIPYSNLLHT-RQZCQDPDSA-N 451.773 5.732 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409231208 ISZOYYAOIMAPEL-MKFNJMOCSA-N 465.402 6.379 30 40 JKEB C#CCOc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409277561 BCQRBZMSHHHSIT-UHFFFAOYSA-N 494.389 5.110 30 40 JKEB Cc1ccc(-n2cccc2C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409288016 BURKPNYKFBRKTK-UHFFFAOYSA-N 478.939 6.444 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(OC)c1 409356368 MXULVWABTRYBQD-UHFFFAOYSA-N 474.586 5.244 30 40 JKEB C/C=C1/C[N@+]2(CC(=O)c3c(C)n(C)c4ccccc34)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524730264 BQIIVVMMTDJRBU-XUIKEQNTSA-O 478.616 5.704 30 40 JKEB biogenic COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 716143 DJKBURUNKHLPES-VWLOTQADSA-N 479.548 5.190 30 40 JKEB COc1ccc(-c2oc3c(C)cc(C)cc3c(=O)c2OCC(=O)Nc2sc(C)c(C)c2C#N)cc1 1287418 CSTQFQQUMUFLPH-UHFFFAOYSA-N 488.565 5.653 30 40 JKEB O=S1(=O)c2cc(/N=C/c3ccc(Cl)cc3)ccc2-c2ccc(/N=C/c3ccc(Cl)cc3)cc21 2756908 MVKJCVBYHYPXDG-CMNXJCJSSA-N 491.399 7.308 30 40 JKEB CCCCN(CCCC)[P+](N(C)C)(N(CCCC)CCCC)N(CCCC)CCCC 5002947 KRCDIBCWCRUADX-UHFFFAOYSA-N 459.768 7.932 30 40 JKEB Cc1cc(-c2nc3ccccc3o2)ccc1/N=C/c1c(C)c(O)n2c(nc3ccccc32)c1C#N 8434813 YKTLZUMUOIUHFK-FJEPWZHXSA-N 457.493 6.240 30 40 JKEB O=C(Nc1sc(N/N=C\c2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccc(F)cc1 8869458 IQHMAXMWPUCXFQ-WKIKZPBSSA-N 485.371 6.954 30 40 JKEB CN(/N=C/Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ncc(C(F)(F)F)cc1Cl 8888143 JVNJHTCQDZDAFP-GESPGMLMSA-N 457.839 5.194 30 40 JKEB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)c(C)c1 8926427 LRPYHYCTJJZACI-PFBJBMPXSA-N 474.520 5.496 30 40 JKEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9072880 PAKURGKVVFYJEI-LJQANCHMSA-N 494.525 5.066 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)cc1 9196853 GMRGVNRKGXBGIE-OPEKNORGSA-N 464.736 6.258 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 9232541 NHRNFWHPVKLWEZ-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9375100 REVFUVPDYVJNTK-MMTVBGGISA-N 495.619 6.129 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc(CCc3ccccc3)c3c(c2C#N)CCCC3)c(C)c1 12641297 IRGGMHLTULNUKP-UHFFFAOYSA-N 469.654 6.273 30 40 JKEB CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1C 12903290 KZYNHTUZZQJUFM-NSHDSACASA-N 471.888 5.230 30 40 JKEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3[C@@H]1Nc1ccccc12 15148170 FIEHMEZFTNYYIF-RJBXWAARSA-N 487.688 5.470 30 40 JKEB biogenic CC(C)C(=O)Nc1sc(N/N=C/c2cccc(Oc3ccccc3)c2)nc1-c1ccccc1 16753153 MGIXFDYGKDVONR-WPWMEQJKSA-N 456.571 6.643 30 40 JKEB CC1(C)N(/N=C/c2ccccc2)[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1/N=C/c1ccccc1 17140160 DZBDYRFRJAFQSJ-DPMPDBRJSA-N 458.609 6.891 30 40 JKEB CCCCN1C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)S/C1=N/c1ccccc1 17167435 SNWOJSBWXDRBHZ-PDQZSPQUSA-N 475.408 5.958 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1C 24080887 DDSMQHKXHFRXAI-VWLOTQADSA-N 464.606 5.012 30 40 JKEB C=C(C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 28639306 WLFYAHQFDJKVSZ-QCIZWGLLSA-N 458.727 6.709 30 40 JKEB biogenic,in-vitro CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3ccc(Br)cc3)c2C#N)C1 32124647 RYUDKPUPUDKSBI-ZDUSSCGKSA-N 463.466 6.264 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F 35164464 UAWKPFJYFZBPTG-RUZDIDTESA-N 466.597 5.696 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 97953115 WFOAUKNRVJMJST-VWLOTQADSA-N 471.663 5.428 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102168957 KKXUUCHSQSOGPL-CJJGVWJISA-N 470.569 5.355 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1 102512031 NFOLWCXRDJLDRQ-IAMBOQNYSA-N 492.959 6.332 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1cccc(Br)c1 102582152 ZZNYISAFXYSDFP-JBCNATCCSA-N 464.315 5.084 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 102729051 UNODLFCTKPEUOL-NHFXJNLRSA-N 469.280 5.662 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)cc1 102857189 ANKOZLOQVUGXEM-MOBKVPTQSA-N 474.513 5.460 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc(F)cc1 102865496 CAYCWMYNCVUTGU-YDJIHCHBSA-N 482.895 5.854 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OCc2ccc(Br)cc2)c1 408531226 OXCDMZZQRJYKEM-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1Cl 408573575 TXCFJFWTVNONGV-NRFANRHFSA-N 458.971 5.521 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1cccc(F)c1 408739066 SMNFONBFHVPRPB-FMCGGJTJSA-N 482.964 6.267 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 408777262 XNZVBOSNYSFTNZ-HZHRSRAPSA-N 490.918 5.453 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(C)C)c3ccccc23)S/C1=N\c1c(C)cccc1C 408910799 KZUJSKNPQXEZPV-CIKNCDAESA-N 458.627 7.115 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3O)C(=O)N2CCc2ccccc2)cc1 408911494 JUMYRXJLRZBVSA-YWQSIKCOSA-N 493.426 6.310 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC(C)C 408913238 SGHHOGKYXUBSHV-AHGDZCFHSA-N 486.637 7.095 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc(C)cc1 408930946 FETPSMZEAYRTIJ-OGLMXYFKSA-N 450.966 5.823 30 40 JKEB O=C1/C(=C/c2ccco2)S/C(=N\c2ccc([N+](=O)[O-])cc2)N1CCc1c[nH]c2ccccc12 408932979 GFORODOQNUDORR-PZFZXBCHSA-N 458.499 5.516 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C1=O 409004441 XCRVTZWGWBIAFS-KQWNVCNZSA-N 491.996 6.463 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c2C#N)C1 409086296 YYBBSAQDQIPEOR-HWDKICEFSA-N 467.978 7.343 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1 409209103 FZAYAFIZNGVCNF-BUVRLJJBSA-N 474.376 5.675 30 40 JKEB CC(C)/N=C1\S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N1C(C)C 409209192 GSFTVJAOQNWOQM-DMAPRCRCSA-N 462.590 6.647 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc3c(c2)OCO3)cc1C(C)C 409296251 QEGPWRBNIDUZBH-UHFFFAOYSA-N 469.541 5.505 30 40 JKEB COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OC(C)C 409303542 NJJGWSZYYHIGTE-UHFFFAOYSA-N 453.498 5.488 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2)o1 409315106 HUEWTPVYVWERGF-CQSZACIVSA-N 494.345 5.513 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc2cccc(OC)c2o1 409350202 QZQJKGCHFJAJKV-UHFFFAOYSA-N 488.491 5.636 30 40 JKEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccc(C)cc1 409402999 KCVJRRUHDGXRTQ-UHFFFAOYSA-N 475.548 5.842 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1OCc1ccccc1 409403188 KWOBSIMQSNCRHP-UHFFFAOYSA-N 465.940 6.178 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2C)[C@H](C)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037875641 YSLJLCMANLMVPP-ZPIFVSINSA-N 458.982 6.255 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O 2419961 UCJVDELOXFIOCA-VROXFSQNSA-N 487.335 6.214 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1)c1ccccc12 3368509 ANLONKAVIVMVBJ-UHFFFAOYSA-N 493.625 7.131 30 40 JKEB O=C1/C(=C\c2cccc3ccccc23)CC(c2ccccc2)C/C1=C\c1cccc2ccccc12 3369304 DZCFTXNCMBTUKK-IZDIRFCDSA-N 450.581 8.607 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3ccccc3C)c2C#N)cc1 6444104 MLFVUUKTNXMSGE-HXUWFJFHSA-N 479.605 6.724 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCCC3)sc2c1CCCC2 8451112 ISGXRQOWTIDOIO-UHFFFAOYSA-N 485.638 5.437 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2cccc(OC)c2o1 8884990 NGZSXMWJQDODPJ-CQSZACIVSA-N 469.592 5.079 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(-c3ccccc3)o2)c1 9127920 NYXHBFRLLMKEPY-UHFFFAOYSA-N 494.960 5.024 30 40 JKEB Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 9264348 RZTPSOCQCWGVID-MMTVBGGISA-N 464.521 6.395 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)c2cc(OC)ccc21 9423032 CXFGBLANSYTLMF-KBKYJPHKSA-N 477.919 6.658 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9457419 DCYMZTMCGSQLAV-NSYGIPOTSA-N 473.525 5.170 30 40 JKEB CCOc1cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc(OCC)c1OCC 9491860 KDBUPLHWFUETSO-UHFFFAOYSA-N 484.603 5.150 30 40 JKEB COc1ccc(Cl)cc1-c1nnc(S[C@@H](C)C#N)n1-c1ccc(Oc2ccccc2)cc1 12529037 DJTFOIVENANTMB-INIZCTEOSA-N 462.962 6.393 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 12872016 LHVOTBCQBLBMAB-GJIZTULQSA-N 482.705 6.709 30 40 JKEB biogenic C/C(=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(Cc2ccccc2)cc1 13424542 VXNSBMIPIBASHN-LQKURTRISA-N 452.410 7.544 30 40 JKEB C=CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 13582514 OPABGCAJBOHZSY-STZFKDTASA-N 471.340 5.335 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccc(C)cc1 13898811 RWQWFRFCPHIAHV-WGOQTCKBSA-N 493.610 5.731 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(Cl)cc1 14134215 FMXOYXGRHGGHIF-UHFFFAOYSA-N 471.026 5.859 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccco1)c1ccc(Br)cc1 15919816 KBJPGTAFUKTTKX-QFIPXVFZSA-N 491.341 5.344 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccccc5)(c5ccccc54)[C@H]3C2=O)c(C)c1 16284892 PBJSKFHQRQXFRA-XORFNKKDSA-N 482.583 6.257 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc(OC)cc3O)sc2-c2ccc([N+](=O)[O-])cc2)cc1 19894553 NRQODNBSOBGDPQ-AFUMVMLFSA-N 461.499 5.859 30 40 JKEB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1 22078773 OSFWTIJBEJOBDI-UHFFFAOYSA-N 474.716 5.799 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1-c1ccco1)CC/C2=C/c1ccco1 32625333 QKFMIRLRJZNFLO-SSZFMOIBSA-N 471.513 6.163 30 40 JKEB COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccccc1 83318341 MPHYFDYOAITIAS-MYYYXRDXSA-N 458.583 5.651 30 40 JKEB N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 96346563 MAKRYRMXVIVMDF-FTJBHMTQSA-N 460.581 5.729 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OCC 97464931 PTMNPFNRKZQNLP-BDMFQALQSA-N 464.587 5.510 30 40 JKEB N#Cc1c(/N=C/N2CCN(c3ccccc3)CC2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 97944940 IIOFNORFTIJSIB-NDZAJKAJSA-N 455.993 5.634 30 40 JKEB O=[N+]([O-])c1ccc(Oc2cccc(/C=N/Nc3ccc(Br)cc3)c2)c([N+](=O)[O-])c1 98087023 UAVHDNSJCYEPOJ-CIAFOILYSA-N 457.240 5.504 30 40 JKEB Cc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1C 100102128 XIMQFBWXLPMKHM-RUMWWMSVSA-N 471.560 8.087 30 40 JKEB CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 101069965 IVDKVZHEYGZEMJ-MOBKVPTQSA-N 477.358 5.141 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 102555718 YZNPNXTVHPWMSD-NPJIAGGLSA-N 484.483 5.327 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)c1 102711011 NDUPBTNTJISWGX-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccs3)sc2c1 102890992 VAXXTFITBLZGBC-MRJHHRETSA-N 490.562 5.064 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C 102926284 OXJRXHLDXBASFA-GHNGSUTGSA-N 477.344 5.832 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 103854541 OXEWUFKNUDNEBS-AYWGPLOBSA-N 491.927 5.152 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 226341433 LLIYMDKCUSMGDF-ZZXKWVIFSA-N 476.581 6.731 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 408576633 YBBSQJULRUACDI-UHFFFAOYSA-N 469.537 5.491 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N 408815728 RWMAQVRURMXARE-ODLFYWEKSA-N 469.360 5.294 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 408848373 YJGGIJKBPGDXBU-FSGOGVSDSA-N 466.606 7.209 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1ccccc1C#N 408905659 BYBBPQGIZLZXTF-HYXNHMAPSA-N 483.593 6.158 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408908827 DIVLXDDFUVJASB-UHFFFAOYSA-N 469.493 5.764 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccc(F)cc1 408910814 LJVIFLSNDNRSFE-KBYIAWMASA-N 476.573 6.346 30 40 JKEB COCCCN1C(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N\c1ccccc1 408932752 ZBBTULMYERGCMX-AGJGHCONSA-N 495.648 6.639 30 40 JKEB COc1cc(Br)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1OC 408964858 STSLFQIUHNNUNI-VGOFMYFVSA-N 488.190 5.665 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)ccc1OC(C)C 408971413 OAWFMZXSZBWCHL-NDZAJKAJSA-N 490.669 7.596 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)S2)cc1[N+](=O)[O-] 408986614 RKZCTLUWONWAKO-NDENLUEZSA-N 483.590 5.796 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC 408991658 QVNUOXIZBXEDHD-MOSHPQCFSA-N 480.948 5.007 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409008620 YVXYSTIBAJUFRK-LFVJCYFKSA-N 487.581 5.303 30 40 JKEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3cccc(OCc4ccccc4Cl)c3)n2)c1 409067096 PCNRNSOFFDAUDW-DHRITJCHSA-N 464.934 6.397 30 40 JKEB CCn1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c1C 409069817 WWMNQBYYAUAOTI-ZHWKOZAQSA-N 468.626 6.453 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)c1 409095031 AYDSCWHMKUNHGD-NUGSKGIGSA-N 454.748 5.881 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O 409105487 KJYHJOAXLDCSJW-WOJGMQOQSA-N 495.313 5.232 30 40 JKEB CCOc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409291673 BJJOKGMNXIBDQJ-UHFFFAOYSA-N 459.505 6.244 30 40 JKEB CC(C)Oc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409292442 TUHBAXCWNBZKCL-UHFFFAOYSA-N 457.917 6.133 30 40 JKEB COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(C)(C)C 409296117 HDXVYZHBIOBDSZ-UHFFFAOYSA-N 486.410 5.598 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Cl)c1 409322933 LXVLOLCIFHSXOQ-GFCCVEGCSA-N 476.758 5.133 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccccc2F)C1=O 409335004 YHIKTLSGOUHJTH-BOPFTXTBSA-N 450.354 5.559 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(OC)c(Cl)c2)C1=O 409341424 AOLBXAMGUHLKAN-VCHYOVAHSA-N 496.835 6.082 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2ccccc2Cl)ccc2ccccc12 409410055 YJTWXKYPBVKFHG-AMIJONBRSA-N 456.929 5.213 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc(Cl)cc1 958598 RXJMHWXZYCGADM-HXUWFJFHSA-N 478.017 5.916 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1cccnc1 1105431 ZABNKQBQGXTUDP-UHFFFAOYSA-N 498.637 5.842 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)cc(OC)c1OC 2103781 LXIMCXIIFSJSSM-FBHDLOMBSA-N 497.341 5.670 30 40 JKEB biogenic COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 2151416 YLNNJXVDMDJDDZ-SANMLTNESA-N 499.010 6.321 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 2186804 ZSISRUQSRFWPTJ-NDEPHWFRSA-N 464.521 7.318 30 40 JKEB C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2scc(-c3cccs3)c2c1=O 2886867 JXFXIDMDHWHYJW-UHFFFAOYSA-N 482.608 5.119 30 40 JKEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccccc1Br 8385225 RBYXFIHYTDTOKD-DJUDNFEDSA-N 480.815 5.391 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 8397045 GSYTXBOVGHKWGM-SANMLTNESA-N 475.585 5.360 30 40 JKEB Cc1ccc(NC(=O)c2ccc(NN=C3CCCCCCCCCCC3)c([N+](=O)[O-])c2)cc1 8721888 YNZAAURHGHNHDW-UHFFFAOYSA-N 450.583 7.228 30 40 JKEB CC(C)OC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N 8809599 QCAPLLDGIQXAAB-UHFFFAOYSA-N 471.003 6.005 30 40 JKEB CC(C)(C)c1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2C2CCCC2)cc1 8901606 GDQQYOWNOVVPKC-UHFFFAOYSA-N 498.656 5.883 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 8903530 XVBHRBQDEFKALN-HSZRJFAPSA-N 488.540 5.925 30 40 JKEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9274915 ULLWIRKOQXLTRR-HSZRJFAPSA-N 462.933 5.301 30 40 JKEB O=C1/C(=C\c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12 9311588 FTOJURKURBDWJH-BTYFBGDOSA-N 498.608 5.444 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9379902 YWUCTLZPNLMDBG-FQEVSTJZSA-N 452.825 5.170 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2ccccc2)SC1=S 9659436 YLPKREWLNZDUEX-RGEXLXHISA-N 476.417 5.294 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 9994382 WFHCEZWYJHTGLI-XMMPIXPASA-N 476.960 5.611 30 40 JKEB C=CCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccc(OC)cc1 13112315 JQAQNXLMHSPJQA-INIZCTEOSA-N 479.631 5.061 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14133217 LYTGTGGXEHIBEO-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1ccc2ccccc2c1 14944143 KRLNFJPZKPCLJM-HSZRJFAPSA-N 494.660 7.206 30 40 JKEB COc1c(Br)cc(Br)cc1/C=N/c1ccc(-c2ccc(N)cc2)cc1 16194460 HWZQHEMTRQQZCO-WYMPLXKRSA-N 460.169 6.220 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2cccc(C)c2)cc1 22536074 ZFYBVNLQOQNTJE-HRAATJIYSA-N 454.452 5.030 30 40 JKEB C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccc4c(c3)OCO4)c2c1 22699056 NRIYDPWRRWFYJC-UHFFFAOYSA-N 457.482 6.044 30 40 JKEB biogenic Cc1ccc(C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)C(=O)C(F)(F)F)cc1 27026964 PYUAELBTVDRAKK-XSFVSMFZSA-N 466.484 6.307 30 40 JKEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c2ccccc21 58865460 TVAGYESEYDLKRJ-XGLKJEJJSA-N 499.639 5.459 30 40 JKEB COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3s2)cc1 59483398 ZLSMACWIDHNLSX-ZMOGYAJESA-N 478.555 5.695 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/c1ccc(-c2nnc3n2CCCCC3)cc1 101226016 SPHWHLRFDQPCSE-IMVLJIQESA-N 462.022 6.273 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N2C)cc1C 101505527 NENLNBJVGIICIW-HZHQRTMQSA-N 457.382 7.104 30 40 JKEB CCCCCCCCCCCCCCC[C@@H](O)C(O)(O)CCCCCCCCCCCCCCC 101793330 ZYJGXCUQFDKLAB-WJOKGBTCSA-N 498.877 9.991 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102552940 SOQNORTZPIAHOJ-SBXHHDGASA-N 498.560 5.311 30 40 JKEB CCCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 102684779 XSQIAHDAFQIGQI-DGPALRBDSA-N 489.059 8.240 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102877229 PXUAHBBIWOIATJ-ZHHPLPSFSA-N 486.568 6.359 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102891347 WCSFHLPGIJSOGT-IUKMQXEJSA-N 484.508 5.170 30 40 JKEB CCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525959 HIOALUHIGOQIHI-UHFFFAOYSA-N 466.419 9.181 30 40 JKEB CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N\c1ccccc1 104140672 XBKSZYXMIXCUOY-RIVQKQIMSA-N 474.693 9.023 30 40 JKEB COc1ccc(C2=C(c3ccccc3)C(=O)[C@]3(c4ccccc4)C[C@@]23c2ccc(OC)cc2)cc1 104231873 PPNQYXWQSNEMSQ-ROJLCIKYSA-N 458.557 6.477 30 40 JKEB C#CCOc1c(Cl)cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OC 105985454 VZVIQUCSXZEEPK-NTFVMDSBSA-N 479.001 6.304 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1 107637389 UASWVZCFDAQTPF-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB COc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)SC2=S)cc1 113833452 YIECTHYPNVJDJF-OEAKJJBVSA-N 458.564 5.552 30 40 JKEB CCCCCCCCCCCO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21 227051889 KSAMZURMFGVNQI-OFOQQJIRSA-N 494.713 6.779 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O 408540364 QUBWAAWKYHXNOJ-FXBPSFAMSA-N 471.022 5.911 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1Br 408743034 YTAQTZBZUCWLBC-CCVNUDIWSA-N 476.399 6.462 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(NC(C)=O)cc4)c3C)S2)cc1 408763069 DKALXNGYUOTMAC-IWIPYMOSSA-N 458.587 5.507 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)Cc1ccc(/C=N/c2ccccc2Cl)o1 408818307 PKMCFMXIFJGWFZ-LQKURTRISA-N 499.419 6.728 30 40 JKEB CCOc1cc(C)c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1C(C)C 408846234 PPKUAVKHHRSSOH-BGTPXQLESA-N 456.611 7.326 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(OC)c1OCC(=O)O 408858493 ZIPANGHTEKBGAR-YVLHZVERSA-N 493.368 5.086 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2O)C2=C1CC(C)(C)CC2=O 408897528 NPBPHDRDMLTFPU-UHFFFAOYSA-N 457.998 5.378 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1Br 408935994 FKKKGSVYYWWKED-LNAYXSFYSA-N 483.409 7.038 30 40 JKEB COc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408937960 KBCQSBYRYCHGPJ-HCHQZTDDSA-N 473.414 7.343 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1Cl 408942993 RLAMIGSJQKKQPK-KZCOLGKUSA-N 452.985 7.238 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408988357 HSCYUUQTCLEAIQ-YSMPRRRNSA-N 472.610 6.399 30 40 JKEB COc1ccc(N=C2S/C(=C\c3ccc(Sc4ccc(Cl)cc4)s3)C(=O)N2C)cc1 409015440 AQSQVXCGTFKHBH-GIFQUSADSA-N 473.044 6.795 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409015579 ROOIKWYKJJFGAW-SITPEIFSSA-N 482.558 5.746 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CC(C)(C)CC2=O 409036027 RDWJZMVUFPWMEY-UHFFFAOYSA-N 462.417 6.405 30 40 JKEB Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCCc2ccccc2)C1=O 409093966 BZVQVHIZSVRVSD-VQHKNURDSA-N 497.664 6.068 30 40 JKEB COc1cccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1OCc1ccc(C(=O)O)cc1 409186663 GFMCWUASCKBBOI-HNSNBQBZSA-N 495.619 7.191 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N/c2ccccc2C)cc1Cl 409207830 AWKZOXHMLZFJKN-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(C)(C)C 409290376 LLBWGRQQSQYEPX-UHFFFAOYSA-N 493.449 6.474 30 40 JKEB Cc1cc(N2CCCC2)c(C)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409295396 OJNVKSFFVDAOSF-UHFFFAOYSA-N 467.411 5.382 30 40 JKEB COC(=O)c1ccc(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)c(C)c1 409302314 DBFRDJHUMUHJGH-UHFFFAOYSA-N 469.541 5.681 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409313807 DEMCGPXERAXSKG-ZDUSSCGKSA-N 492.801 5.615 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl)Nc1ccccc1F 409384103 AZKXZXFQVJEATE-OCSSWDANSA-N 474.919 7.040 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(F)cc1 409406304 XDNLZNSRTNWEBF-UHFFFAOYSA-N 479.511 5.672 30 40 JKEB CCOC(=O)Cc1ns/c(=N/C(=N\c2ccccc2)c2ccc(C)cc2)n1-c1c(C)cc(C)cc1C 1740816822 WFKPMQZZKAVHTA-OAZKENCHSA-N 498.652 5.952 30 40 JKEB Cc1cc(/C=N/c2ccc(C(=O)O)cc2)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 1104647 RPAXRGWLBPIEGN-VULFUBBASA-N 456.458 5.638 30 40 JKEB Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1 1459513 MUMHMWOUMKDPOJ-AKJBCIBTSA-N 454.551 6.142 30 40 JKEB Cc1ccc2oc(-c3ccc(C)c(/N=C/c4cc(Cc5ccccc5)cc([N+](=O)[O-])c4O)c3)nc2c1 2056848 CKKUJXKOYNIKFF-OCSSWDANSA-N 477.520 7.067 30 40 JKEB Cc1ccc(N2C(=O)C(C(=O)C(C)(C)C)=C(C(C)(C)C)OC2=C(c2ccccc2)c2ccccc2)cc1 2077935 PNNPISMJSVHXQR-UHFFFAOYSA-N 493.647 7.691 30 40 JKEB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1sc2c(c1C#N)CCCCCC2 2086427 SRQVWWHENGWMTQ-UHFFFAOYSA-N 451.595 7.055 30 40 JKEB C=CCn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2379456 YWVCRFGNWYYPGV-UHFFFAOYSA-N 462.640 5.891 30 40 JKEB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc12 2396132 JMNMKKDCDRYRLW-ROZPFKJRSA-N 497.002 5.453 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)SC1=S 2852158 WSJHTPJOIXXHDI-JAIQZWGSSA-N 459.423 6.384 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@@H](C)c3ccccc3)N(c3ccc(O)cc3)C1=O)S2 4109288 UZGQIKAOJOUSFK-BZXHSJFOSA-N 489.622 6.009 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1Br 6073573 PSLQGCWVBYCPGR-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 6090066 FYTQCMHXWQMWPR-BCHFMIIMSA-N 469.541 5.074 30 40 JKEB CC(C)(C)c1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1 8867587 ANYLQBOMGRLEGN-STBIYBPSSA-N 472.589 6.945 30 40 JKEB Cc1ccc(NC2=C(C(NC(=O)c3cccnc3)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C2)cc1 9016075 QEASEUGWOXKECV-UHFFFAOYSA-N 499.455 5.739 30 40 JKEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2)C3=O)cc(OC)c1OC 9185403 UUIPAPOGOXCEDI-JMIUGGIZSA-N 466.873 5.201 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1 9300308 XYQBTTPRQOWRMS-WKRVVKTRSA-N 496.607 6.323 30 40 JKEB C=C1N(N(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=O)O[C@@]1(C)CC(C)(C)c1ccccc1 12402018 VSIYHFHNZYIFKG-LJAQVGFWSA-N 468.553 5.977 30 40 JKEB Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)nc2-c2ccc(C)cc2)cc1 12596515 HREAHOMHLDPYKU-UHFFFAOYSA-N 497.649 5.975 30 40 JKEB O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccccn1 12660945 OFNNBFFKVPLWCG-CJZUDJPQSA-N 467.457 5.236 30 40 JKEB C=CCN1C(=O)[C@@](O)(c2sc(NCc3ccccc3)nc2-c2ccc(F)cc2)c2ccccc21 13028017 QVOQYVYSYOITGV-MHZLTWQESA-N 471.557 5.330 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1OC 16753987 IRFRSQSFALTUBW-JFLMPSFJSA-N 476.533 5.665 30 40 JKEB CC(C)N1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)S/C1=N\c1ccccc1 17167469 GTDQASNLWZTGIS-HDKKRFQTSA-N 496.224 5.930 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br 20068931 BLQZMPZQMRUWRA-HXOBKFHXSA-N 466.375 5.374 30 40 JKEB CCCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1OC 32115044 PXUMALXEJKAWAH-OGLMXYFKSA-N 495.417 6.633 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 32623146 QMCGSMCWXQFTJN-XMMPIXPASA-N 480.992 5.288 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)C(=O)Nc1nccs1 100097229 CTPINQOJQAHCFM-WMJRALALSA-N 485.572 5.237 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccsc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl 100105809 VNTLREZGJMEABG-STPYWQNUSA-N 459.423 7.480 30 40 JKEB O=C(c1ccccc1)N1C(=S)N(c2ccccn2)C(=N/c2ccccc2)/C1=N/c1ccccc1 103710917 WYXBGZIUFLMIHM-STJQTKKMSA-N 461.550 5.789 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=C/C(=N/O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 123261343 XVMUKKUTHYOZKD-OAUZSCLWSA-N 457.699 7.400 30 40 JKEB FC(F)(F)Cn1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2)n1 252486848 HPIJOWZYGLPTGY-IOXBOXJCSA-N 483.203 5.674 30 40 JKEB CCCCCCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccccc2)NC1=O 408540829 BYURJRQJVQHXQV-HMMYKYKNSA-N 459.409 6.300 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(C)c4c(n3)CCCC4)c2C#N)C1 408582019 LCHKOPIWCHBYAX-MRXNPFEDSA-N 468.692 5.869 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=C/C(=O)c3cccc([N+](=O)[O-])c3)c2-c2ccccc2)cc1 408729243 AQXNDPZHAVIUEZ-LVZFUZTISA-N 484.555 7.924 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4C)c3C)S2)cc1 408757083 ZOBZUABZEKUXPQ-QRVIBDJDSA-N 450.007 6.510 30 40 JKEB Cc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)c(C)n1-c1ccc(I)cc1 408772332 OFKHROSQJDEEAT-WPWMEQJKSA-N 491.376 7.193 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc(Cl)cc3O)c2C)ccc1I 408773153 SZXAQIKLTBGRHI-KSEXSDGBSA-N 464.734 6.117 30 40 JKEB COc1cccc(/N=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)c1 408814651 HKWINYSBFQPBFU-OGLMXYFKSA-N 495.000 6.083 30 40 JKEB COc1cc(/C=N/n2cnnc2SC)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408817664 NRMMQAOWYWXXGZ-LIMNOBDPSA-N 457.770 5.430 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)S1 408852571 UJFCFHXAAWIUAA-OYKKKHCWSA-N 478.545 5.622 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1cccc(C)c1 408863209 LYLWGUQAEOUKKB-QFEZKATASA-N 493.028 6.826 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c(C)n1-c1ccc(F)cc1 408865101 BNXAPWAZNPENBC-MGVCICADSA-N 487.644 7.416 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)ccc1OCc1ccccc1 408877105 PVDZGUIZCNXKDT-XYGWBWBKSA-N 474.582 5.873 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OCC)c1OCc1ccccc1 408931176 IANAJYQARGPVCS-MWAVMZGNSA-N 456.586 5.980 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1OCC 409054617 UIDYZTAXFAWHFC-MOSHPQCFSA-N 460.020 6.013 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cn(CC#N)c4ccccc34)c2C(=O)Nc2ccccc2)C1 409083106 RXCLGLJTVNMBIC-DFDIYMMZSA-N 494.664 7.380 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccccc3Cl)c2C(=O)Nc2ccccc2)C1 409086892 RZVGSPSBHASFQG-TVEVAFHQSA-N 451.035 7.555 30 40 JKEB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Cl)c1OCc1ccccc1C#N 409115964 KCPRUCGEKYOMIE-FMCGGJTJSA-N 472.972 6.342 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)S/C1=N/c1ccc(OC)cc1 409248423 KFSSUYVMMOLLCE-ZLYYQPRPSA-N 483.996 6.519 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(C)C)cc1C(C)C 409300150 XHYCWYMDZXOCEB-UHFFFAOYSA-N 483.612 6.563 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O)c(Cl)c2)cc1C(C)C 409308260 WVOJAEQBXDJMJV-UHFFFAOYSA-N 461.949 5.745 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Cl)s2)cc1C(C)C 409308757 YQQWGLAGANWYEG-UHFFFAOYSA-N 451.979 6.101 30 40 JKEB COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl 409322044 IJMLTDXUMMGEQL-UHFFFAOYSA-N 474.786 5.751 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1OCC 409385267 HCXRQQOUNTWDQZ-RWPZCVJISA-N 460.873 6.486 30 40 JKEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cccnc1 1531162067 YIIPHQNEQQEREZ-WKIKZPBSSA-N 478.394 5.141 30 40 JKEB CCOc1cc(Br)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531383326 FNGVPKKOIJSCSH-JVWAILMASA-N 492.373 5.506 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1OCc1cccc([N+](=O)[O-])c1 1531385027 PDZVCMUEALJUTI-RDRPBHBLSA-N 476.492 5.433 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(SCC(=O)N3CCOCC3)n2)cc1 860960 JWOQEARKTOHTCB-UHFFFAOYSA-N 463.990 5.200 30 40 JKEB OC1(CC#CC[N+]2(Cc3ccccc3)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 1834849 XZLPSADMVMLMJD-ZMLFZXNESA-N 470.636 6.501 30 40 JKEB COc1ccccc1C(=O)NC(Nc1sc2c(c1C#N)CCCC2)(C(F)(F)F)C(F)(F)F 2326545 ONDDYUBMKZDMQC-UHFFFAOYSA-N 477.430 5.170 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 2772011 NCKROOSKKDDKQJ-NFQMXDRXSA-N 475.585 5.327 30 40 JKEB N#CCCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1ccccc1 3283776 XUAKAXSJCOQFRN-UHFFFAOYSA-N 475.957 5.720 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(C)n(-c3ccccc3)c2C)C1=O 8438402 GYFKQLAPGFNMCZ-KQWNVCNZSA-N 474.582 5.646 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 8845567 UIGUHBLDTBVMNS-AREMUKBSSA-N 471.513 5.003 30 40 JKEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1Cl 9240178 GIPOYPZGTITMNC-OAQYLSRUSA-N 482.761 6.194 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9339984 OPLJEWAVOYZCKB-FQEVSTJZSA-N 496.541 5.297 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCCOc3cccc(C)c3)c(OCC)c2)SC1=S 9553644 IRUMGUVIXHEUQH-QJOMJCCJSA-N 469.628 5.629 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)n1 9586614 OJIZINPFTXSCLU-HXUWFJFHSA-N 462.575 5.471 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 10272268 IGMLVIBGKJFADA-BGXJNCDGSA-N 454.513 6.121 30 40 JKEB Clc1ccc(/C=N\c2ccc(-c3ccc(/N=C\c4ccc(Cl)cc4Cl)cc3)cc2)c(Cl)c1 12374703 GBDZKHYLYLAEIT-VYRNSOSESA-N 498.240 9.468 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccccc2OC)cc1 12652196 OHLFTUPCRKSWPZ-HHHXNRCGSA-N 454.526 5.525 30 40 JKEB N#Cc1ccc(/C(Cl)=C/c2cccc(/C=C(\Cl)c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 13403167 WXQHVDCMFLSUSK-KGIZCEIGSA-N 491.290 6.720 30 40 JKEB Nc1c(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)sc2nc3c(cc12)CCCCCC3 13574794 HYRNJIDRRCONDJ-BUHFOSPRSA-N 487.650 6.747 30 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30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 27572029 RIACIDRDKHKFOB-UHFFFAOYSA-N 463.961 5.629 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)c1O 38180027 PMZQXGVVOIBTOB-SSVJFZKPSA-N 493.401 7.626 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 59102801 QAGDPQLQMNKHKF-MUUNZHRXSA-N 491.672 7.503 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(Cl)cc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 59474891 VUHYTLNLMUNYMH-VULFUBBASA-N 462.962 7.102 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(N/N=C/c3ccc(Cl)cc3Cl)nc2-c2ccccc2)cc1 59484262 LSJUHKDJNOEHIP-DHRITJCHSA-N 469.353 7.138 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 97951542 WBFIZHNSGWYRBI-SANMLTNESA-N 486.653 7.361 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1Cl 100527639 BXJTYTZTFXORDR-XODNFHPESA-N 471.409 7.144 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1 102485735 ZPUUJJOGQCKWHX-QOJBNDRUSA-N 464.930 5.786 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1 102584014 HKFZPFIGJXKFRA-NSIKDUERSA-N 485.559 5.760 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 102713153 FYGFMSYJLHFAEL-ZHHPLPSFSA-N 456.498 5.653 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(OC)cc3)sc2c1 102732507 UUIGQQGDDQQUHB-HOGKFDNTSA-N 474.538 5.395 30 40 JKEB FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccccc1Br 103550888 YCOWDRQZLSADPZ-UHFFFAOYSA-N 487.078 6.270 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc2c1OCO2 118913501 OEXWBCUJBIXUNV-XEXFYXSKSA-N 452.591 5.390 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1 408755417 NMZZHAAEYYDOOV-JLPGSUDCSA-N 486.574 5.499 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4nc5ccccc5[nH]4)cc3)S2)cc1 408758431 JXFFXEUMUOSAJH-HMAPJEAMSA-N 456.527 5.042 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)c1C 408769590 WIIOODHRWFLAJC-XKZIYDEJSA-N 480.431 6.365 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408815077 IDWWQPAONNIKAN-UHFFFAOYSA-N 453.321 6.434 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cccc(OC)c2OCc2ccccc2Cl)C(=O)N1C 408915142 XBEPOUYMQGBFOY-ZQUZUHTASA-N 493.028 6.724 30 40 JKEB Clc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)ccc1OCc1ccccc1 408945197 WEHQFYQIIKUSKF-DUPLWTPRSA-N 491.034 8.496 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O 408997643 NSJFPRMBXUNQAU-KQWNVCNZSA-N 491.996 6.463 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CCC)C2=O)cc1OCC 409079458 GAPOYCDLCRXTQM-SGXAETBLSA-N 454.979 5.765 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1 409083299 NZBLPXVOFOEQMY-OPEKNORGSA-N 465.771 6.718 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(c4ccccc4)C3=O)o2)c1 409168671 NZRZBVARFACYHQ-BQYHVMRESA-N 494.572 6.932 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OCC 409175967 GGAIGMGSNRVIHZ-CIAFOILYSA-N 486.977 5.287 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1 409203459 XFOKHSSKXKJFGG-AFUMVMLFSA-N 480.369 5.919 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1 409208050 AMBGRJKTUSEIGP-CCVNUDIWSA-N 487.383 6.477 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1 409209045 FIWIMUKYYVSMDJ-XKZIYDEJSA-N 461.499 5.074 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409209604 HFMDLABJKMQYGJ-XODNFHPESA-N 471.384 6.695 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Cl)c(C)c1 409302409 IOCPRSPNFJXUIA-HNNXBMFYSA-N 497.824 6.307 30 40 JKEB N#CCOc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409303028 GKQMCDWAWKCMGD-UHFFFAOYSA-N 499.870 5.156 30 40 JKEB CCc1ccccc1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409306547 PZGUTRCPXYEKCU-UHFFFAOYSA-N 463.379 5.320 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)s1 409333813 DABBLMLGQNCQTF-VHRZHEQLSA-N 466.544 5.006 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 409344001 JNAURVODESXPLQ-UHFFFAOYSA-N 471.424 5.165 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccccc3)sc2c1 703110 JYAZQRDXLPHCFK-QHCPKHFHSA-N 466.518 6.134 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1Cl 1409591 ODFPWFZEARFNDP-PIIWDFAUSA-N 456.973 6.569 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4Cl)nc3c1[C@@H]2c1ccccc1 2211001 NRDMGEDFOZKEDB-HXUWFJFHSA-N 456.933 5.612 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12 2403899 JRCTXFRLPHTEQQ-KBVAKVRCSA-N 467.577 5.230 30 40 JKEB O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc2ccccc12 2418656 YMQNQHLUJVLLRQ-UHFFFAOYSA-N 450.519 5.996 30 40 JKEB Cc1ccc(-n2c(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)nnc2-c2ccccc2)cc1C 3264890 XAPOCINTKXDYNV-OVVQPSECSA-N 494.664 6.524 30 40 JKEB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)N(CCC#N)c1ccccc1 3445347 UIIFGYDWZBIVNO-SFHVURJKSA-N 489.000 5.467 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)cc1 4089331 YSQLFHFZQBJKDZ-SCMILFJUSA-N 457.624 6.212 30 40 JKEB COc1ccc(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1 4118235 KPNDPJFEJKBAPV-UKTHLTGXSA-N 451.316 5.881 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3[nH]2)cc1 6460771 GHGFJPOBRQCEPG-FOKLQQMPSA-N 471.152 6.211 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(C)c2)S/C1=N\c1ccc(Cl)cc1C(F)(F)F 8385277 ILSINODHJVIBOF-IWTXQQRDSA-N 495.954 6.122 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 8414774 NDNLTKHWSDMUGU-QHCPKHFHSA-N 482.527 5.225 30 40 JKEB N#Cc1c(SCc2ccc(Cl)c(Cl)c2)nc(CCc2ccccc2)c2c1CCCC2 8741480 TTWRTNYZFLDMIX-UHFFFAOYSA-N 453.438 7.216 30 40 JKEB CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 8818202 LJNBQOKVDPBJGC-KKJJZKEWSA-N 491.620 5.012 30 40 JKEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)c1 8821033 WOYSHTQKUAFGJO-UDWIEESQSA-N 453.361 6.218 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccccc3OC)sc2c1 8837117 VWBFDRGCUFCDKF-JOCHJYFZSA-N 490.537 5.388 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 8905496 ILRLFVPBUFNHGU-QHCPKHFHSA-N 470.997 5.002 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)SC1=S 9136590 JEGBMXVCWZJEFI-NVMNQCDNSA-N 470.830 6.613 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1 9482726 IYAALJYUQITFHG-LJAQVGFWSA-N 482.580 5.917 30 40 JKEB Cc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 9608875 ZCJSOYZUBCTIDD-OAQYLSRUSA-N 475.589 5.710 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C/c2cccs2)sc2c1CC[C@H](C(C)(C)C)C2 9907642 YSBCQXHRXMCASB-WBILBPDKSA-N 452.645 6.972 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC 9969632 YVJKZSLHANXDTI-OAQYLSRUSA-N 488.323 5.382 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccc(OC)cc1 11452400 HNHRIIGQOWXWKL-UHFFFAOYSA-N 493.814 5.286 30 40 JKEB O=C(/C=C/c1ccc2nccnc2c1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 13648283 AJAPBJUJTKOZLU-YRNVUSSQSA-N 482.337 5.797 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 13842006 USTGTDLBXFLLNO-UHFFFAOYSA-N 456.999 5.551 30 40 JKEB CC[C@@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1 14191492 GYCPCOJTCINIFZ-JXFKEZNVSA-N 477.521 5.474 30 40 JKEB Cc1ccc(/N=C(\c2ccccc2)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 16291578 XJGITGBKEMRSIO-ZQHSETAFSA-N 454.595 6.586 30 40 JKEB O=[N+]([O-])c1ccc(Oc2cccc(/C=N/Nc3c(F)c(F)c(F)c(F)c3F)c2)c([N+](=O)[O-])c1 16399646 BLIZNDVFJGSLLX-ZNLRHDTNSA-N 468.294 5.437 30 40 JKEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)ccc1OCc1ccccc1 18196833 GFYIQDCGZHFTRZ-HHHXNRCGSA-N 455.510 5.567 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(Cl)cc1 20195841 ZDWSPQBEXPXHET-WKULSOCRSA-N 489.399 6.112 30 40 JKEB CCOC(=O)c1c(-c2ccccc2)nc2sc3c(C)c(C#N)c(N)nc3c2c1-c1ccc(Cl)cc1 20328708 XPMKSQMXHIJEJS-UHFFFAOYSA-N 498.995 6.771 30 40 JKEB CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)CC1 22576083 FUHIAJOQQZGERY-AXNZHVIBSA-N 465.623 5.181 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(F)c1 25181556 QDLWXUWXZKTSRP-SANMLTNESA-N 496.623 5.705 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)cc1C 30738741 MIUBNCUAGOAVJB-SLJQUXCSSA-N 467.660 6.476 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc1OCC 32593666 HTFZXSVVULQQDZ-GDLZYMKVSA-N 493.607 6.104 30 40 JKEB CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 33354592 LEIBNMWDYMNNGP-UHFFFAOYSA-N 480.392 7.233 30 40 JKEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C\C=C(\C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 33916353 MURVJQSDIIPTEC-JQNVHJSYSA-N 479.661 6.721 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OCC)c1OCc1ccccc1 59105024 KABBKNYLNMZREC-KFLOGIKRSA-N 450.604 5.705 30 40 JKEB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3cc(-c4ccccc4)n(C)n3)C[C@@H]12 95101256 IFMNPHXKQINIIN-TYOPBSTASA-N 452.598 6.214 30 40 JKEB O=C1/C(=N/Nc2c(Cl)cccc2Cl)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 100005446 KDAHOMAZEPQXTP-QUPMIFSKSA-N 492.391 6.336 30 40 JKEB Cc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1cccc([N+](=O)[O-])c1 100116823 ISULOGUMUNUDEQ-WGOQTCKBSA-N 472.526 6.812 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(C3CCCCC3)C2=O)Sc2ccccc21 102149173 JHMJHMJMFCJVPJ-SMTACHQSSA-N 484.090 7.345 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc(OC)c3OC)sc2c1 102705155 BVSXDJQHMYQHRT-MRJHHRETSA-N 490.537 5.095 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102735123 GIJWIBFUUBMVLW-JLPDLQRYSA-N 467.565 5.755 30 40 JKEB CCNC(=O)O/N=C1\CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 118932929 PFRLVNVJKGKXOK-OYGCGDBTSA-N 458.643 5.963 30 40 JKEB Cc1nnc(S[C@@H](C[N+](=O)[O-])c2ccccc2OCc2ccccc2C#N)n1-c1ccccc1 408569615 JWEYSQNWFKZJNI-DEOSSOPVSA-N 471.542 5.137 30 40 JKEB N#Cc1c(NC(=O)CN(C2CCCCC2)C2CCCCC2)oc(-c2ccccc2)c1-c1ccccc1 408582677 OUVZCLFQCAVMDS-UHFFFAOYSA-N 481.640 7.391 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccccc2F)c(Br)c1 408593394 PMMOWXRWMNVMEX-KKMKTNMSSA-N 473.729 6.243 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1cc(/N=N/c2cccc(Cl)c2)ccc1O 408725196 JXJAGQCMTJBLMQ-JZLZROJJSA-N 469.353 7.006 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)ccc1OC 408729239 YPJDOQPSRDIGCJ-FDAWAROLSA-N 482.536 6.660 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C)c(Cl)c4)c3C)S2)cc1Cl 408739245 UNUQOTMPGDNVIR-YVNNLAQVSA-N 470.425 6.909 30 40 JKEB C=CCc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc(OC)c1OCc1ccccc1 408743298 RZBYVDUAYWYJDK-HZHRSRAPSA-N 458.941 6.637 30 40 JKEB Cc1nc(N)c(C#N)c(-c2cc(Cl)ccc2OCc2cccc(Cl)c2)c1-c1ccccc1 408816684 WMSPYSRRYQXTPJ-UHFFFAOYSA-N 460.364 7.064 30 40 JKEB C[C@H](Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1)C(=O)O 408855580 GJDYTVNUGFEPGU-RJWRDRHASA-N 458.539 5.343 30 40 JKEB CCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCCOC)C2=C1C(=O)CC(C)(C)C2 408894292 FKLUBOJJRHXSLC-UHFFFAOYSA-N 479.661 6.198 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(Cl)c1 408899686 VJFHPVNXGBOSIS-UHFFFAOYSA-N 499.390 6.709 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 408902437 NQIQXVKIRNKXQT-LFVJCYFKSA-N 491.609 6.548 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc(C)c4)c(OCC)c3)S2)cc1 408949748 BYBMUGANJVFRTR-YZSQISJMSA-N 488.609 6.263 30 40 JKEB CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)ccc1OCc1ccccc1C#N 408969211 JGXYFVZCZKIGIM-HMAPJEAMSA-N 491.469 5.884 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409107023 OHSYJLKCRUYPEN-LICLKQGHSA-N 499.213 6.557 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1cccc2ccccc12 409199281 BFWDKAZSGYSUQN-LQKURTRISA-N 460.371 7.249 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(F)cc1 409215685 DLELAJVLWVQTFN-RPPGKUMJSA-N 462.746 6.888 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCc1ccccc1 409232847 SNNYFVVJQYUIJN-LPYMAVHISA-N 499.419 6.781 30 40 JKEB C#CCOc1ccc2ccccc2c1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409282754 QIZDJOCFBDIJIB-UHFFFAOYSA-N 497.476 6.130 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3ccccc3)o2)cc1C(C)C 409287813 ZOEZNDBVPYUTQB-UHFFFAOYSA-N 491.591 7.036 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC 409321615 TYCDJOWLLBFDSA-UHFFFAOYSA-N 492.801 5.445 30 40 JKEB CC(=O)n1c(C)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531105261 YOTGTFZZYHFANB-ZMFRSBBQSA-N 479.378 5.262 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1 1413485 VAJYWPOLVMLRQQ-XMMPIXPASA-N 472.928 5.348 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2151310 DVOZOLURZGCGCN-SANMLTNESA-N 462.593 6.295 30 40 JKEB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccnc1 3293756 MUSOBXYSPRIAMZ-UHFFFAOYSA-N 486.626 5.181 30 40 JKEB Cc1c(Cl)cccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccncc1 3477195 UXBPRYHEJRRHPK-UHFFFAOYSA-N 489.004 5.330 30 40 JKEB O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1N2 4065599 RVROFCQPMGRUNH-SGANQWHYSA-N 469.799 7.626 30 40 JKEB O=C(/N=C(\COc1ccc(Cl)cc1Cl)NNc1cccc(Cl)n1)Nc1ccccc1 8856974 LMJBIGNWIXBWGP-UHFFFAOYSA-N 464.740 5.668 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 9007863 FZJMRYXYNNDQOA-JOCHJYFZSA-N 456.523 5.396 30 40 JKEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)C)cc2)C3=O)cc1 9419751 YKTBJBKIMDTHOG-OYKKKHCWSA-N 450.512 5.203 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9461131 UXMBLEYEMUYHSY-NRFANRHFSA-N 497.345 5.317 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9464322 HTMBXUWNZSDXSR-RUZDIDTESA-N 472.541 5.046 30 40 JKEB N#CCn1c(CN2CCC(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O 9666105 MKLZUCNEHXHEHA-UHFFFAOYSA-N 454.599 5.103 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1 11612177 SCJSOAVKAZHEEY-UHFFFAOYSA-N 467.616 5.042 30 40 JKEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Nc1ccnc2cc(Cl)ccc12 12578713 DWLKREYXMBZQQK-WCMJOSRZSA-N 491.938 6.293 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccccc1Cl)OCCCO4 13577211 OSWRRWKRLKIIEW-HXUWFJFHSA-N 461.989 6.141 30 40 JKEB C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 14121661 HDHMUOBEROVARC-UHFFFAOYSA-N 491.642 5.514 30 40 JKEB CC(C)(C)c1cc(/C=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O 16323003 PKJACNDEBGTAPJ-SNCSUOKWSA-N 483.700 6.728 30 40 JKEB O=C(CSCC#CCSCC(=O)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1 16545844 KJAXNEAVWOQEJS-UHFFFAOYSA-N 484.646 6.040 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 20029578 DEHRPYXSGIAXBT-RUZDIDTESA-N 464.606 5.127 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C 24080873 PNFWUTCBDKZEOR-XMMPIXPASA-N 485.024 5.357 30 40 JKEB COc1ccc(C#Cc2ccccc2)c(CC[C@H](C)N(C)CCc2ccc(OC)c(OC)c2)c1 27723910 HQDXNTRZJRNPLD-QHCPKHFHSA-N 457.614 5.608 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Cl)cc4)c3C)C2=O)c2cc(OC)ccc21 28182606 PYQIXBXCGZNFLM-ZMFRSBBQSA-N 473.956 6.827 30 40 JKEB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4cccc(C#N)c4)c3)no2)cc1OCC 28221799 ROSMJVNTOJJGJW-UHFFFAOYSA-N 454.486 5.325 30 40 JKEB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4sc5c(c4C#N)CCCCC5)c23)cc1 36619135 WVKCYYZLRAXGGS-UHFFFAOYSA-N 484.581 6.230 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OCc1cccc2ccccc12 38199489 XBIFMBGWMXSVRH-VEILYXNESA-N 494.616 7.018 30 40 JKEB COc1cc(/C=N/c2ccccc2C(=O)O)ccc1OC(=O)c1sc2ccccc2c1Cl 59500681 WJMDRQNPVSBRPQ-LGJNPRDNSA-N 465.914 6.231 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1nc(N)c(C#N)c(N)c1[C@H]2c1ccccc1Cl 96336126 BEYOASJZDSKWKS-NRFANRHFSA-N 484.991 5.393 30 40 JKEB CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2)CC1 97950361 JHKXXSZGBGTBDE-UHFFFAOYSA-N 493.699 6.893 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3cccc4ccccc34)N(c3ccccc3)C1=O)S2 100499460 BDWBWRDETDVBEQ-RKOBSWPNSA-N 495.629 7.027 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1OCC 101014673 CTFWVYMEJQUOIQ-CAPFRKAQSA-N 465.637 5.501 30 40 JKEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/c1ccc(Br)cc1 101350296 HTMNWHNCTCFDSU-DYTRJAOYSA-N 450.199 6.160 30 40 JKEB CCCCCCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1 102561942 QWPVDBCQPFHVRQ-UHFFFAOYSA-N 466.435 7.016 30 40 JKEB CN(C)c1ccc(C(=C2C=C/C(=N\c3ccccc3)c3ccccc32)c2ccc(N(C)C)cc2)cc1 111331631 DBBPLAJYLIMROH-NWBJSICCSA-N 469.632 7.468 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@]12C 118918172 PDMSRLCGHWRZSD-ZIKZAVCNSA-N 477.649 5.238 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924113 KTDRRIFHPBRCMS-QVJUQYADSA-N 466.772 7.453 30 40 JKEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 226669162 KZFCFRZONSOCFZ-QDGDADFWSA-N 490.390 5.383 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(Cl)c(Cl)c1 408595951 YBVXXTKWRNNQTM-BRJLIKDPSA-N 461.301 6.040 30 40 JKEB Cc1cc(-c2ccc(/C=N/Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)ccc1[N+](=O)[O-] 408729362 DSJUOGQTBXHOCH-OAHLVZFQSA-N 461.293 6.184 30 40 JKEB CC(=O)Oc1ccc(Br)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408852573 UJJVVWCXRZBDRU-WGARJPEWSA-N 497.414 6.318 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)ccc1OCc1ccccc1 408905515 BGGLAYTWEPICLA-FXGPLFPQSA-N 486.637 6.905 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1ccc(Cl)cc1 408907416 NIXQVNVUFRIIDM-KBYIAWMASA-N 493.028 6.940 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 408907855 PKRWSOMPLRBTMO-BDOZFWBASA-N 472.566 5.676 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)N2Cc2ccccc2)cc1 408911572 KDUPOYJAWWKKDQ-GIEPNVOJSA-N 495.560 6.967 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OCC(C)C 408914202 WCUWZKIZWGRZIK-GZFRWTSMSA-N 482.602 5.531 30 40 JKEB COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1C 408916978 JWQHIBCQRMKXIA-LXIZZWGISA-N 458.539 5.506 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1Br 408972385 SLVDAJFRFBSCOO-PTNGSMBKSA-N 451.242 5.362 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OCC)c(OC)cc2Cl)C1=O 409003812 VCPRGIBVPIXWSO-UNOMPAQXSA-N 459.951 5.291 30 40 JKEB CCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(CC)C1=O 409054264 IOKIILZUFXFLPA-XFKFKZEQSA-N 489.391 5.560 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 409058481 XXPZRCQUZPDNAA-RPPGKUMJSA-N 489.815 6.655 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409195149 UBYWIVRPJKRVQY-WSDLNYQXSA-N 494.041 6.800 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1cccc(Cl)c1 409208636 DHDQMPDLHPHELM-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccc(C)cc2)S/C1=N/c1ccc(F)cc1 409228829 FSRPFZWQCGCZOU-SHXKHAJYSA-N 489.572 5.776 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccc(C)cc3C)c2)C2=C1CCCC2=O 409252230 RIWSGMQDSONPLP-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3-c3ccc(F)cc3)cc12 409290810 BBPILFCOYJKSPL-UHFFFAOYSA-N 478.483 5.630 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(O)c(Br)c1 409295283 NZTDOGAIOIRXOV-UHFFFAOYSA-N 488.263 5.433 30 40 JKEB Cc1ccc(COc2ccccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409302306 CXKYXYQIRPSOIY-UHFFFAOYSA-N 451.570 6.214 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)c(OC)c1 409307782 UUSNAMWRSHVZMT-UHFFFAOYSA-N 492.373 5.191 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(Cc2ccccc2)c1C 409315314 UWTHKINNBLSCCP-KRWDZBQOSA-N 491.433 6.021 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409363694 VOEKGHJRKJSYKK-UHFFFAOYSA-N 452.649 5.554 30 40 JKEB C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 409378247 NXJRESXAKJHLLL-LPXFMOJISA-N 460.914 5.107 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc2ccccc12 409402064 CVINDQQZWNUNLT-UHFFFAOYSA-N 468.560 6.506 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@@H](C)O[C@@H]1c1cc(CC(=O)O)ccc1OCCCC 585263990 VFZTWFZJHRDZDP-YMFVMPCESA-N 457.010 6.972 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c[nH]c2ccc(Br)cc12 1531291509 RDUFQZFSYRHRKL-BHGWPJFGSA-N 488.183 5.238 30 40 JKEB C=C(C)[C@@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037879072 ODZAXQVHWKLHTE-RDMBEQIISA-N 485.418 6.363 30 40 JKEB C=C(CC[C@H](O)C(C)(C)OC)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 2332242322 AYXYXPOOWULLBO-YPDRXGHZSA-N 474.770 7.155 30 40 JKEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)C)cc2)C3=O)cc(OC)c1OC 2100081 XAYVUHSZBCVZJG-FMCGGJTJSA-N 474.509 5.671 30 40 JKEB biogenic CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc5ccccc5n4)nc3c1[C@H]2c1ccccc1 2432043 MWMJVEHORDNVQD-QHCPKHFHSA-N 473.536 5.507 30 40 JKEB Cc1cc(-c2ccc(/N=C/c3ccc(N(C)C)cc3)c(C)c2)ccc1/N=C/c1ccc(N(C)C)cc1 2832041 QGGREIRMKHRYID-WXGDAXOSSA-N 474.652 7.604 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)nnc12 3343326 GMCSNPUGORSARM-VWLOTQADSA-N 491.576 5.428 30 40 JKEB O=C(N=C1C(c2ccccc2)(c2ccccc2)SC1(c1ccccc1)c1ccccc1)c1ccccc1 4265437 ZFYSVAMXRTXZOI-UHFFFAOYSA-N 495.647 7.902 30 40 JKEB biogenic COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 6157127 PNAVXIWYDINARW-UHFFFAOYSA-N 481.577 6.035 30 40 JKEB CCN(CC)c1nc(N/N=C/c2ccc(Cl)cc2Cl)nc(Nc2cc(C)ccc2C)n1 8701707 SESIXIFSPYUDHN-DHRITJCHSA-N 458.397 5.831 30 40 JKEB Cc1cccc(Oc2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3)c2C#N)c1C 8763268 PHLDSQXPOLRFOW-UHFFFAOYSA-N 478.901 8.369 30 40 JKEB CCOc1ccc(OCC)c([C@@H]2[C@H](Cc3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 8781167 SLWBRDIYALSMGX-GNSPLJBXSA-N 475.592 6.128 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 8827782 RSLYGUFSUVGFFP-HXUWFJFHSA-N 469.280 5.819 30 40 JKEB O=C(/C=C/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923595 XYOMLCXWRJQOMQ-YDKGDTRESA-N 478.375 5.957 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9045252 NTEGNWBEIRBWBE-QFIPXVFZSA-N 474.513 5.617 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1ccccc1Br 9056993 AEFOLHYRSQXJIW-AFUMVMLFSA-N 478.371 6.238 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4)nc3c1[C@H]2c1cccnc1 9429471 NMDULUUCSSJTMS-IBGZPJMESA-N 457.921 5.007 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)sc2c1CCC2 9884775 MZOPKKJKKAIXFE-UHFFFAOYSA-N 460.559 5.589 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1C 9993930 GFFXRZZDWSSVON-SANMLTNESA-N 485.584 5.023 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4ccc(OCCCCCC)cc4)Oc4ccccc4[C@H]3C2)cc1 12194234 MHFKGPWHPZSKMN-VEEOACQBSA-N 482.624 7.453 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(OCc3ccccc3)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 12347922 KBYYRWJOJWROTJ-VWLOTQADSA-N 463.537 5.309 30 40 JKEB Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3Cl)cc2[N+](=O)[O-])cc1 12565831 LDABDXFLXBFNDJ-ONNFQVAWSA-N 478.784 7.911 30 40 JKEB Cc1cc(/C=N/Nc2ccccc2C(F)(F)F)c(C)n1-c1ccc(I)cc1 12579368 AKOPNVIAKHCKLM-BRJLIKDPSA-N 483.275 6.164 30 40 JKEB Cc1ccc(C(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)cc1 12954436 ODNOCISSBHHKII-UHFFFAOYSA-N 467.572 7.303 30 40 JKEB Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4nnc(N)s4)c3C#N)C(C)(C)C2)o1 13114711 YMHQRVSHYOGWHW-FNORWQNLSA-N 483.644 5.464 30 40 JKEB CC(C)(C)P(=N/C(=N/c1ccccc1)c1ccccc1)(N1CCOCC1)N1CCOCC1 13302186 VUNZPNITJXJFMQ-SHHOIMCASA-N 454.555 5.259 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccc(C(C)(C)C)cc1)OCCCO4 13577153 DKZBSBCVECJBAY-DEOSSOPVSA-N 483.652 6.785 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C#N)C1 14276454 KISVXHKSURILDZ-ZDUSSCGKSA-N 476.465 5.660 30 40 JKEB COc1cc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 14361367 KSECDENPAXPDIK-KZEVJCBWSA-N 497.945 5.982 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-])c1cccc2ccccc12 14922587 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COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 408864333 YSCISDJFICXKPG-UUYOSTAYSA-N 485.392 6.473 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)SC2=Nc2ccccc2)cc1 408962365 HUMXPEZOAYQXQL-OJVQYLDISA-N 461.499 5.113 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)ccc1OC 408963625 HUSHDKFJTANXBS-MTDXEUNCSA-N 462.615 6.817 30 40 JKEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 408983655 GXPYFHSMQOTFFE-JAIQZWGSSA-N 458.728 6.570 30 40 JKEB CC(C)(C)c1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)cc(C(C)(C)C)c1O 408984490 HRECRRAKBGFEGD-NGZBNDINSA-N 476.686 7.534 30 40 JKEB Cc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc2n1Cc1ccccc1C#N 409036555 LPBRYJXRMISMOF-KNBZMSCYSA-N 456.365 5.584 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccc(Cl)cc1 409069046 ULLNTNZLGVYZIV-JVWAILMASA-N 450.922 6.705 30 40 JKEB CC1CCN(c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)CC1 409276882 XONGQJBDIJRDSK-RDRPBHBLSA-N 461.631 6.137 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O[C@@H](C)C(=O)O)cc2)cc1C(C)C 409278682 FJNQSNICRXEGDV-IBGZPJMESA-N 499.567 5.238 30 40 JKEB COc1cc(F)c(Oc2ccccc2)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409280469 LGKFTCQXTWPZLH-UHFFFAOYSA-N 471.532 6.266 30 40 JKEB CC(C)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409295241 DLDQICGZMMZOTP-UHFFFAOYSA-N 496.445 5.660 30 40 JKEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC 409335855 PJXICEBZANRRPV-UHFFFAOYSA-N 498.421 5.520 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)cc2OC)c1 409337928 ZTULPQAUKKSKEF-QFEZKATASA-N 490.581 5.491 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1c(C)cccc1C 409355545 DAADITXSNFKPDQ-UHFFFAOYSA-N 466.607 5.098 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4cc(Cl)ccc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 584906291 UGNLUBRIBZALAR-LJQANCHMSA-N 495.900 5.542 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CC)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 585268321 ZGULJKBYOJDZIN-RRRLRPSDSA-N 472.581 7.158 30 40 JKEB CCOc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 1531282930 AFTBHPIFQKQMLK-XIXVAHAYSA-N 492.801 5.615 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccc(C)cc2)o1 1531311977 KVASAQCNEAYWAW-AFUMVMLFSA-N 482.403 6.046 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 654778 UIOMBLOSNYYXML-XMMPIXPASA-N 494.519 5.090 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccccc3)sc2c1 703123 CJTCDVQWFUSPHO-XMMPIXPASA-N 480.545 6.442 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1O 823941 KJRWYYJVEXIXAR-UXHLAJHPSA-N 479.536 6.054 30 40 JKEB O=S(=O)(OCCCCCCCOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1665737 NGLGIQAXSBUOND-UHFFFAOYSA-N 481.419 5.055 30 40 JKEB O=C(/C=C/Nc1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1)c1cccc2ccccc12 2294294 KMMFLUNAWOYAMI-FLFKKZLDSA-N 468.556 7.610 30 40 JKEB C#CCOc1c(Br)cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1OC 2740898 JRMNTNJYJUOSDM-HSZRJFAPSA-N 481.321 5.380 30 40 JKEB FC(F)(F)c1cccc(CON/C=N/C(=S)Nc2ncc(C(F)(F)F)cc2Cl)c1 3105043 INNTYKWLYVBPIK-UHFFFAOYSA-N 456.799 5.219 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c1 3289255 YUTPFLDUJIKRJK-UHFFFAOYSA-N 475.064 5.973 30 40 JKEB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nc(C)cc(C)c1C#N 6173652 JPYVAUQZTYRVPQ-UHFFFAOYSA-N 465.600 5.515 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O 8438475 OPOSJYQPSGZAEB-ITYLOYPMSA-N 499.632 6.680 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 8438776 XQOSCPHVEBIVBK-RUZDIDTESA-N 486.955 5.651 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(O)c3)sc2c1 8740865 QZMNZGKLUBRSAG-FQEVSTJZSA-N 462.552 5.409 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)o3)cc2)c1 8743415 VVVNMHIZFXJOLC-AREMUKBSSA-N 488.584 5.005 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 8996956 ZVPBGEUJXYYMCB-VWLOTQADSA-N 468.509 5.708 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 9264357 YDYYGRJWJXUCFF-HMILPKGGSA-N 480.520 6.096 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2F)c1 9411234 GYCVKUXKJSLRHP-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nnc2-c2ccncc2)cc1C 10021409 HSDIVJYBRARUPK-UHFFFAOYSA-N 486.576 5.124 30 40 JKEB CCCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccccc2Cl)NC1=O 12342289 IGUMDSINZZOPTD-BOPFTXTBSA-N 451.773 5.783 30 40 JKEB O=C(Nc1cccc2ccccc12)c1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1 12353288 IAZUXFFXAYINMT-MZJWZYIUSA-N 479.761 6.964 30 40 JKEB COCCN1C(=O)C(Nc2ccc(Br)cc2)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 12417927 DAMYTUBALRLEGS-XMMPIXPASA-N 491.385 5.228 30 40 JKEB BrC(/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)=C\c1ccccc1 12465116 ISGBSPLELUKAAH-SZZBNFCASA-N 458.403 5.796 30 40 JKEB C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1 12531827 XAVMNKGLZYZLRB-LGJNPRDNSA-N 471.888 5.266 30 40 JKEB COc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 13591463 SSZBAEGXERSWHE-JOCHJYFZSA-N 457.570 5.496 30 40 JKEB biogenic CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccc(C)cc1 14082273 OZWNRENJJIHZJI-SFHVURJKSA-N 493.702 6.088 30 40 JKEB N#Cc1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(Br)cc1 16492385 ZVHXATPIPBSWKO-UHFFFAOYSA-N 451.327 6.389 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 16742169 URWKFMZIOXACRB-RUZDIDTESA-N 491.540 5.254 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC 18276358 CWADJXVPFHSVNS-MYUZEXMDSA-N 456.542 5.692 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 20561870 LTHNVTNWGAVCSG-DQXHVOOISA-N 489.568 5.045 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2cc(OC)ccc21 28182610 VMSAXEWRVHCHGS-KALUYTGESA-N 494.374 7.172 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)CCCC3 59433755 AVWDXCGZMSNXKX-KVSWJAHQSA-N 484.408 6.105 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F 102841084 BFFBWGDAWLRXLA-UHFFFAOYSA-N 468.279 5.576 30 40 JKEB O=C1C(Nc2ccc(Cl)c(Cl)c2)=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 103321401 UIUNNAJAPWAYGQ-OOAXWGSJSA-N 491.783 6.017 30 40 JKEB S=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H](N2CCCC2)C12CCCCC2 103580455 HRPSRLTYCZLVEH-ISNHSLPUSA-N 461.719 6.616 30 40 JKEB CCn1c2ccccc2c2cc([C@@H](C3=C(O)CC(C)(C)CC3=O)C3C(=O)CC(C)(C)CC3=O)ccc21 103898401 BTOILXKJJPXFDQ-HHHXNRCGSA-N 485.624 6.674 30 40 JKEB C(=C\C=N/c1ccc(/N=N\c2ccccc2)cc1)\C=C/Nc1ccc(/N=N\c2ccccc2)cc1 104104217 AHKNGFDHCPDDJO-HPKGDGMNSA-N 456.553 9.402 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(C)c4ccccc4c(C)c3c3ccccc23)cc1 104126867 VCRZILDJQIWZMP-RHANQZHGSA-N 452.579 6.384 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(C(C)(C)C)cc1 170414963 BVMVIQKXHCFXCY-HSZRJFAPSA-N 480.561 5.286 30 40 JKEB CCCOc1ccccc1/C=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O 408532222 NXNXUHPRDRVMPB-JOSMFYORSA-N 483.420 7.591 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)S2)cc1 408544136 UYPNOFUOZRHBCG-QRVIBDJDSA-N 487.537 5.271 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 408595145 KRIJNEWDVIESNM-CCVNUDIWSA-N 463.921 5.097 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccccc3Cl)c3ccccc13)C1=C(CCCC1=O)N2 408892722 JHSITXRKGDNOCL-UHFFFAOYSA-N 456.973 6.044 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OCC)c2)C1=O 408918397 JZGVYBMGYXWOMX-HZHRSRAPSA-N 477.969 6.140 30 40 JKEB C/N=C1/S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C(=O)N1C 408929028 GNEOLTWFECKAKL-LJCITQSSSA-N 486.218 5.867 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408962537 SUIJPZGEHIFOEH-BUVRLJJBSA-N 488.565 5.563 30 40 JKEB CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409008484 WZDKKESYIIEQHN-KPGMTVGESA-N 499.615 5.044 30 40 JKEB CC(C)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1 409087679 ZERQESRWUHNZOR-NEMZMNHHSA-N 493.116 8.679 30 40 JKEB O=C1CCCC2=C1C(c1cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c1)C1=C(CCCC1=O)N2 409092979 YIMWZIIHIRNYJM-UHFFFAOYSA-N 498.457 6.107 30 40 JKEB CCOc1ccc(/N=C2/S[C@@H](Cc3cc(Br)cc(Cl)c3OC)C(=O)N2CC)cc1 409146454 UDVWVINOYHYAQZ-QAYQYMSWSA-N 497.842 5.704 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(F)c2)o1 409315592 NTXQTGPOQZSWBK-UHFFFAOYSA-N 454.299 5.393 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)O)o1 409321780 JKZLNSZJGHUTAG-CQSZACIVSA-N 494.345 5.513 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 409362089 RABKZVLBUSZDFL-UHFFFAOYSA-N 456.612 5.384 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Cl)c(C(=O)O)c2)cc1Cl)Nc1ccccc1F 409383095 RHNBMNAUMYNSGR-RAWMCFOBSA-N 461.276 5.599 30 40 JKEB CCCCN1C(=O)/C(=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 409387679 JJXHHOKFQGFJDG-QCWLDUFUSA-N 471.626 5.824 30 40 JKEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc(F)c1 409401012 BPRIWIQLCNRGEY-UHFFFAOYSA-N 486.550 6.396 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@@]12C 504683337 PMYUHCNZFCGFFL-XMZSRJTCSA-N 484.809 9.664 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c2ccccc12 1531236465 XIUWQFBWNOMCJS-CVKSISIWSA-N 464.363 5.546 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccn2)c1C 1531329123 DLXZZCCNQJUKAM-PJAVDKHJSA-N 478.394 5.357 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)ccc1OC(C)=O 1077670 DCCJNLBRFIXPMV-PBBNMVCDSA-N 468.553 5.908 30 40 JKEB N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1C#N 1839302 QOPXKEIKSUKDNG-UHFFFAOYSA-N 458.473 5.929 30 40 JKEB CC(C)(C)c1ccc(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1 1864717 FXPWEQOHKNYHEW-NDZAJKAJSA-N 482.653 7.464 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 2165183 VTGZYVTZYBAEGH-PDGQHHTCSA-N 450.343 6.198 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2CC)cc1 2166882 VNWKYKJRGAZHSJ-MKIITAJQSA-N 452.963 6.623 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2sc3c(c2c1=O)CCCC3 2374688 JNJUSSGRLPGQBT-UHFFFAOYSA-N 472.635 6.165 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1 2622369 NAJBIYBUOVKIHB-UHFFFAOYSA-N 488.638 5.411 30 40 JKEB Brc1cccc(-c2nc3cc(/N=C/c4ccc(OCc5ccccc5)cc4)ccc3o2)c1 3117132 PJQLUQHALZNHFW-STBIYBPSSA-N 483.365 7.587 30 40 JKEB NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1c1ccc2ccccc2c1 3177758 ASNRXZZARVQZIS-UHFFFAOYSA-N 462.372 5.442 30 40 JKEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)c1 3301310 ABJJCLLTMGZHRG-UHFFFAOYSA-N 496.434 5.815 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3Cl)n2)cc1 6157032 LVRBYEIEYFOMKQ-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB COc1ccc(-c2cc(C3CC3)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2C#N)cc1 6181821 VZLCLMLJYIVHQW-UHFFFAOYSA-N 483.515 6.256 30 40 JKEB CCc1nnc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)s1 8406079 GPSTWXCWTMJTQV-UHFFFAOYSA-N 481.603 5.633 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)c(C#N)cc2C1 8412882 VSKLVEOQNXJYDN-HSZRJFAPSA-N 452.623 6.650 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 8914295 BLZHWFOGHURLAI-UHFFFAOYSA-N 471.626 5.503 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(OCC)cc3)oc3ccccc23)n1 8916151 QCWRZLNJGHRUAU-UHFFFAOYSA-N 493.972 6.036 30 40 JKEB O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccccc2I)c1O)CCCC3 8920766 FRZTZTBGPANRGX-UFFVCSGVSA-N 462.243 5.281 30 40 JKEB C=CCn1c(S[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)nnc1C1CCCCC1 8943607 TUHGPZMJDSMTGV-AWEZNQCLSA-N 467.620 5.923 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 8951289 RNVVIXFSHSZGLG-GENGVREBSA-N 487.409 5.828 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCCOc2ccc(CC)cc2)SC1=S 8952292 NIPWHGHAPRUEPU-JWGURIENSA-N 474.047 6.138 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC 9175387 PRFUMWYQKLQJON-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccccc4OC)c3C)C2=O)c2cc(OC)ccc21 9423152 CTFUKFJHVWSYKU-MZJWZYIUSA-N 469.537 6.182 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 10272269 IGMLVIBGKJFADA-KSDSGBJOSA-N 454.513 6.121 30 40 JKEB Cc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S/C2=N/c2ccccc2)cc1 12623214 IVTSRKKPJSIJHO-BLGHTYPESA-N 497.542 6.174 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c(OC)c1OC 13567886 VZLSQCNXFJYJDF-OAHLLOKOSA-N 475.463 5.259 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(Cl)c1 13569477 UOZYZIZVKAVORW-VWLOTQADSA-N 491.971 5.452 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 13842961 FPFYQGJLKRMANB-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 13879699 KDHPBZBVGJDPRI-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccc1Cl 16789144 KFUDOYVNEKHKQK-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB O=C(C[n+]1c(-c2ccc(Br)cc2)cn2ccccc21)c1ccc(Br)cc1 16946217 FGRYTSKSEPMJLU-UHFFFAOYSA-N 471.172 5.302 30 40 JKEB O=C(C/C(=N/CCC/N=C(\CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 17120082 IJHWWDFVZSRDBB-AUFVIBPZSA-N 486.615 6.901 30 40 JKEB Cc1ccc(/C=C\C(=O)c2sc(-c3nc(C)c(C(=O)/C=C\c4ccc(C)cc4)s3)nc2C)cc1 17210668 GVTZGBOVXHXOOH-VMNXYWKNSA-N 484.646 7.292 30 40 JKEB CCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)S/C1=N\c1ccc(N2CCCCC2)cc1 18069290 ZLJWXFWLWYBIMA-BRHJTBNZSA-N 479.646 6.097 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18199908 MSWVFGPDFHZQBV-SHACYNPGSA-N 486.420 7.030 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccc2Cl)OCO4)cc1OC 18199983 IFQHUJMDGIMFNA-RKOGDMNLSA-N 489.955 6.044 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccc2)cc1 35165281 VHIPXYMYYHJENG-AREMUKBSSA-N 482.536 5.006 30 40 JKEB O=C(O)c1ccc(C/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1 59248753 KPDXRMNUJODFDL-SSDVNMTOSA-N 450.741 6.164 30 40 JKEB CCOc1ccc(/C=N/c2c(-c3ccccc3)c(-c3ccccc3)nn2-c2ccccc2)cc1OCC 59474872 LOAHQEDVAODKCX-GZZLJNBRSA-N 487.603 7.754 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4ccccc4C(F)(F)F)C3=O)n2)cc1 100527766 SFWSAUCAQQKERB-OVVQPSECSA-N 459.453 5.028 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 107823845 FWGHHHQUVFVLSY-PRGMTJJQSA-N 485.392 6.819 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccc(Br)c1)C2=O 118916125 PNKGRZGCYRYABN-YHHICNLSSA-N 455.436 6.335 30 40 JKEB biogenic C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 214886045 PHBHTNJJVSCSDS-VCHYOVAHSA-N 499.213 6.557 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(OC(C)C)cc3O)c(C#N)c2-c2ccc(OC)cc2)cc1 408591185 RUPZXBDUUDDUOF-KBVAKVRCSA-N 482.536 6.746 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)cc1 408737900 ZCKANJFRPYOBPT-VULFUBBASA-N 463.946 6.137 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc2c(c1)OCO2 408819761 SWOIWXVILMZWHD-GRSHGNNSSA-N 488.359 5.151 30 40 JKEB Cc1c(Br)c(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1ccc(Br)cc1 408854964 LIFFGGVGIATUSA-LSHDLFTRSA-N 493.155 5.984 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1ccccc1 408860859 GURDMCHYMRAOEZ-FOOFIWMSSA-N 455.421 6.632 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1ccc(C)cc1 408904564 LMNUPEQATYCIPW-YZSQISJMSA-N 452.554 6.117 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCc1ccccc1 408931341 KHCHSVQCDDPBQX-MTDXEUNCSA-N 495.417 6.014 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3cc(Cl)cc(Br)c3O)C(=O)N2C)cccc1C(=O)O 408934160 LKYVJPGHMGCBDR-XRWUWRESSA-N 481.755 5.049 30 40 JKEB CCOc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC 408960345 FDGUUONTBAEEBD-OQLLNIDSSA-N 457.766 5.946 30 40 JKEB CC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)cc1 408990874 WXBCIGHRFRVYFL-RDTOKGQHSA-N 492.600 6.822 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(Sc3cccc4cccnc34)o2)S1 408993860 XLFGPOYQJOXTSN-MOSHPQCFSA-N 477.998 6.832 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc(OCC)c1O 409001987 ROWKIUXSTCQNMY-PTQZRYDVSA-N 462.615 6.456 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)cc1 409044340 CBBMBLKIUSTWGI-BHGWPJFGSA-N 480.145 6.994 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(C)cc1 409075862 YQJKCJNNTOXZEV-UHFFFAOYSA-N 497.635 6.354 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c2C#N)C1 409085909 PCCARYPPMHYNFL-HGNFZYRHSA-N 497.491 8.407 30 40 JKEB C=CCc1cc(CNc2ccccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409115951 JYQONXQAFYXRJX-UHFFFAOYSA-N 451.588 5.810 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)c2ccccc21 409118404 ZKKOVFPTNGXVFN-XKZIYDEJSA-N 458.945 6.096 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(OCC)c1OCC 409169605 QFXCEPUSIDOHKA-KGENOOAVSA-N 484.549 5.027 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1cccc(C)c1 409200103 GUMKIIQYLSNXQD-WSCLTDIXSA-N 487.065 6.715 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1cccc(C(F)(F)F)c1 409211110 KUUQVFJRNHVHFK-INYRYZQDSA-N 483.603 7.948 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N/c1ccc(F)cc1 409240499 QCFOGCWVMLHGGT-DISDYRDVSA-N 485.378 6.781 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(C(F)(F)F)c3)cc12 409291466 XPXFGGRDELTTJS-UHFFFAOYSA-N 463.415 5.719 30 40 JKEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1cccc(F)c1 409299820 SELVBLVSXRGLMC-UHFFFAOYSA-N 496.336 5.076 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)c1ccc(Br)cc1 409358083 KERYJQDTIDKVIK-UHFFFAOYSA-N 488.407 5.098 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409358742 GFOIEWAKYZCHMJ-UHFFFAOYSA-N 452.649 5.554 30 40 JKEB O=C(O)c1ccc(COc2cccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2)cc1 409404158 OIOZTHWVFPQFAK-UHFFFAOYSA-N 475.504 5.223 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@@H]3CC[C@@]12C 504267981 HJPRFXLYHWGFAI-MYOIQIAQSA-N 470.782 9.418 30 40 JKEB CN(C)[C@@H](C/N=C1/NCCCCCCOc2ccccc2Oc2ncccc21)c1cccc(Cl)c1 643568627 AVOJJBFIWXXIDK-DEOSSOPVSA-N 493.051 6.119 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccccc1C#N 1531382579 VKSNTAFBILIDOC-BIZUNTBRSA-N 486.531 5.405 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@H]12 2038218778 XUDTWJGGQFHXCR-UBTKIRBGSA-N 484.765 7.568 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3nccs3)c(C#N)c(C(F)(F)F)c2C1 663947 BSAUEUBMGBHFES-LLVKDONJSA-N 454.543 5.310 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@H](C(C)(C)C)C3 2183457 UWBUAXULKYPREU-NRFANRHFSA-N 482.759 7.720 30 40 JKEB COc1ccc(CCNc2oc(COc3ccc(-c4ccccc4)cc3)nc2C#N)cc1OC 2428430 RSQPUGMNUHPNQQ-UHFFFAOYSA-N 455.514 5.464 30 40 JKEB Clc1ccc(Cl)c(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c1 3434514 RLSSKSANIISRNV-LGJNPRDNSA-N 471.185 7.359 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(Cl)cc1 4047769 OXMYSDKVOXJVSH-YSURURNPSA-N 491.729 5.439 30 40 JKEB CC(C)(C)[C@H]1CCc2c(nc(SCC(=O)c3ccc(F)cc3)c(C#N)c2-c2cccs2)C1 8742109 VFLNEHJFYDMHGS-KRWDZBQOSA-N 464.631 6.947 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9041657 KQGQZITUTSWNJB-QFIPXVFZSA-N 492.503 5.756 30 40 JKEB C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1)\c1ccccc1 9210572 HQUYBEWGXSYUQS-FFWFIYGGSA-N 483.531 6.114 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccc(F)cc1 9319614 VTTUVDAXVNXSJB-JPZYQRIQSA-N 496.626 7.434 30 40 JKEB COC1=CC[C@H](OC)C=C1/C=C/C(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccccc1 9363779 CZLAFFMFLVRSAK-TZTLJZABSA-N 490.397 6.587 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccc(C)cc1 9434663 IAXVOFZLLCBKQO-DLLPINGYSA-N 478.636 7.213 30 40 JKEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1 9477506 CHRGKAPEURNTEW-VTJDKEBTSA-N 467.418 6.027 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)ccc1OC 9731355 UVAXMPXDWOXGEO-UHFFFAOYSA-N 451.607 5.799 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(OCc2ccccc2)c1 12346902 IALMVNRRIQYVKZ-SANMLTNESA-N 491.591 5.945 30 40 JKEB COc1ccc(Br)cc1/C=N/n1c(-c2cccs2)cs/c1=N\Cc1ccccc1 12654719 NZBNKQIKQKGBTD-XFGBIECPSA-N 484.444 6.032 30 40 JKEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2Cc2ccc(F)cc2)cc1 13686487 IXQGKYFEUXJKJH-AOKXBXCXSA-N 497.979 5.648 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)oc(-c2ccccc2)c1-c1ccccc1 14408506 GGRNKADMRMWUQQ-VTNSRFBWSA-N 483.354 8.803 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S[C@H]2c1cccc(OC(=O)c2ccc(Cl)cc2)c1 14671919 JKDVVVPFTQGWIO-SANMLTNESA-N 490.024 7.461 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccc(Cl)cc1Cl 20076135 RJZAQBPXAFXFLJ-FMCGGJTJSA-N 457.378 7.301 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3cccc(OC)c3)c(Cl)c2)SC1=S 26593334 DRZMXOUNIULKCY-UNOMPAQXSA-N 496.437 5.847 30 40 JKEB CN1/C(=C\C(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)C(C)(C)c2ccccc21 32911258 WEKRAOQYVXOELO-JYRVWZFOSA-N 474.171 5.733 30 40 JKEB COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]21 35369287 DXHXFEBAQWQEFP-JHXDXHAQSA-N 483.955 5.155 30 40 JKEB Cc1nc2sc3c(c2c(=O)n1/N=C1\C=C(c2ccccc2)[C@](O)(c2ccccc2)C1)CCCC3 60297618 RNFPZMAVALFGSY-HEWHHCIISA-N 467.594 5.224 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S 95927188 XTXQNCRTUKAQGM-CYVLTUHYSA-N 482.631 5.071 30 40 JKEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCCCCCCCCCCCCCC 96021504 QZMHGEKMLQYAIZ-UHFFFAOYSA-N 486.748 9.289 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102928813 WOQNSQNRKHKGOS-HOGKFDNTSA-N 492.503 5.600 30 40 JKEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102930144 VIFQCDUVERJQKB-COUQNMRISA-N 498.560 5.326 30 40 JKEB C/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1cc(Br)ccc1OC 103371764 IMEMSDPSEVZAJE-TZBYAMTHSA-N 481.213 5.163 30 40 JKEB N#C[C@@H]1c2ccccc2O[C@@H](c2ccccc2O)N1c1ccc(I)cc1 111917700 OGLXUDHWPQQVJF-NQIIRXRSSA-N 454.267 5.159 30 40 JKEB CC[N+](CC)(CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 217383039 MFUCFIXJPGPRBR-BYXLSNQDSA-N 462.695 5.359 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)S2)cc1 408534652 VUZFYBIYGDGEQZ-HMAPJEAMSA-N 477.973 5.558 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c2)SC1=S 408571512 BMTLVLSYKSUXPP-ZDLGFXPLSA-N 479.410 5.398 30 40 JKEB CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccccc1Cl 408725593 KYGKNJOYFZXXLC-STBIYBPSSA-N 475.976 5.866 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 408757559 ZXQVUPKDYPMFOV-MYYYXRDXSA-N 472.013 6.797 30 40 JKEB Cc1c(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)c2ccccc2n1Cc1ccc(F)cc1 408913720 UAYSZPNHURYWOJ-CACIESLVSA-N 483.612 7.150 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2cccc(OC)c2OCC(C)C)S/C1=N\c1ccc(C)cc1 408915457 YRYXUJSVXOGULT-GVDVBIKPSA-N 452.620 6.441 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 408929994 QPWJLOPIKIAKHO-ONNNIBOUSA-N 451.375 5.503 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccccc4C)NC3=O)c2C)c1 408964828 FDGXWXDTBRLRDD-HAHDFKILSA-N 459.571 5.471 30 40 JKEB CCCCOc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c1 408968846 CBIFWUAFVRBLAM-ZTKZIYFRSA-N 460.643 7.589 30 40 JKEB CCOc1ccc(Cl)cc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 408970066 ZQSINUXWYDEFPB-OGLMXYFKSA-N 467.034 7.462 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3c#cc(OCc4ccccc4C)cc3)n(-c3ccccc3)n2)cc1 409026248 JWRLHEQOMZIORH-RUMWWMSVSA-N 455.561 7.086 30 40 JKEB FC(F)(F)COc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409029902 CWDKWZQTNXOOQY-FZZGJVLGSA-N 465.085 5.104 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccccc1OCc1ccccc1C#N 409045479 PQVVLKFPCNTJIQ-YVLHZVERSA-N 483.396 5.639 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 409057749 QQNWEEQTCSHMBP-UHFFFAOYSA-N 474.428 6.531 30 40 JKEB CC(=O)c1cccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 409186797 HZIPMKJROIHHME-DHRITJCHSA-N 487.191 6.744 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409199895 FNVPKDQFMUPLTI-VULFUBBASA-N 478.397 6.527 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC(C)C)c(Cl)c3)cc12 409296391 QVTHYZNKUUEULQ-UHFFFAOYSA-N 487.943 6.141 30 40 JKEB CC[C@H](C)Oc1ccc(Cl)cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409316405 QAJCIGYPHITUAM-GJZGRUSLSA-N 490.829 6.385 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccccc1C(F)(F)F 409403137 GZDQGSIJJZFCMA-UHFFFAOYSA-N 486.497 6.372 30 40 JKEB CC[C@H](C)Oc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531186320 SXWTVQPSBKDEES-XFRWHIHTSA-N 456.384 5.516 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C(C)C)c(OC)cc1C 1531249725 UYZHUUTXSWTBDX-VULFUBBASA-N 470.411 5.824 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC 1531329523 YHSPHNCYAPKLKU-FSJBWODESA-N 493.199 5.155 30 40 JKEB C=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[C@]12C(Sc1ccccc1)=Nc1ccccc12 2049251912 KHBFIQPMTRXCQR-VWLOTQADSA-N 491.594 5.319 30 40 JKEB COc1ccc(OCCCn2c(C)c(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1 1867216 IRBHBIDUMVFBLJ-MTDXEUNCSA-N 470.598 6.483 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 2055503 DSIVFFWGRJVLEK-FQEVSTJZSA-N 462.384 5.015 30 40 JKEB biogenic,in-vitro Cc1cccc(C)c1/N=C1\NC(=S)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1(C)C 2270292 YJAUEWIORKPKJZ-UHFFFAOYSA-N 450.007 6.952 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(OC)cc1 2440164 XEAQVCQHLIQUQE-UHFFFAOYSA-N 469.589 5.630 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2cc(Cl)ccc2Cl)c1O 3113597 FLLSJNPWBFFSDF-KPSZGOFPSA-N 453.945 5.983 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccccc1F 3284969 PUXKXVVOLYQNOC-GFCCVEGCSA-N 451.354 5.696 30 40 JKEB O=C1C(=O)N(Cc2ccccc2)[C@@]2(c3ccccc3)Nc3ccccc3NC(c3ccccc3)=C12 3772525 PTMWVSDJFFFPIZ-SSEXGKCCSA-N 457.533 5.400 30 40 JKEB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 4636270 CSJHGVUONOYNTA-JOCHJYFZSA-N 472.482 6.087 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]34C)[C@H]2C1 5221188 LHVOTBCQBLBMAB-PWEKKDLBSA-N 482.705 6.709 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1c(C)cccc1C 8385265 JORWZRLJRCGSHI-PLUZNQJPSA-N 495.954 6.122 30 40 JKEB CCCCCCCOc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC 8442480 ZWCIFJBKTSICOT-JLPGSUDCSA-N 450.604 5.432 30 40 JKEB C=CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccccc1F 8694067 KYVAMJHDAAJKBO-UHFFFAOYSA-N 475.574 5.528 30 40 JKEB aggregator N#Cc1c(SCc2ccc([N+](=O)[O-])cc2)nc2c(c1-c1cccs1)CC/C2=C\c1cccs1 8766645 FYLLXWGEAQNQTE-GHRIWEEISA-N 487.631 7.431 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8899920 JQZXCEAZVGFHDF-NRFANRHFSA-N 476.579 5.848 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2cc(C)ccc2C(C)C)SC1=S 8958978 NAWJKMNGCVCEPM-HAHDFKILSA-N 488.074 6.617 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8973558 MGKIXJCGVXOGEI-IBGZPJMESA-N 477.523 5.357 30 40 JKEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2F)S1 9076347 CMRYOHVNOKKTGF-DCBAJMHUSA-N 465.525 5.168 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 9275643 UKNLUMPSICQDOC-HXUWFJFHSA-N 478.551 5.158 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Cl)cc1 14069546 SITZGNAOKKTBMQ-UHFFFAOYSA-N 470.023 5.327 30 40 JKEB C=CCn1c(C)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 14408255 JSLGQGBXFOMFGA-XAOGQPDYSA-N 471.560 5.362 30 40 JKEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@H](c1ccc(O)c(OC)c1)c1c(ccc3ccccc13)N2 14945119 QGLPRHKQYGMOAR-RCZVLFRGSA-N 457.526 5.154 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCCCC3)cc2)cc(Br)c1OCc1ccccc1 15277156 AKFSGFFYOXOWQV-MTDXEUNCSA-N 479.418 6.778 30 40 JKEB COc1ccccc1/C=C(/C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1)c1ccccc1 21680291 ZUIYLQOALUSUHZ-VQLSHFFXSA-N 454.526 5.114 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCCCc1ccccc1 21722689 WNISQXLRHHOTMA-MUUNZHRXSA-N 455.558 5.009 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1c[nH]c2ccccc12 22568039 CNEJLOBSRIXJCT-HPGBDJQBSA-N 460.537 5.942 30 40 JKEB Cc1cc(COc2ccc(Cl)cc2C)c(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)c1 23380999 QGJBRQNQHKNZRK-UHFFFAOYSA-N 460.021 7.019 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(c1ccccc1)C(C)C 32604119 UIQHOPZGTSYGPR-UHFFFAOYSA-N 456.999 5.230 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 44858829 FTUBLBJCKSCQHK-HSZRJFAPSA-N 476.964 5.456 30 40 JKEB Cc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21 44858972 IJLCUPYWMLTXMY-QHCPKHFHSA-N 460.965 5.755 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OC)c1OCc1ccccc1Cl 59105101 YLAMSIUDOZLKMA-ZXQIJLNISA-N 471.022 5.968 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccc(F)c(C)c4)c3C)sc3c2CCCC3)cc1 59302619 SXEPJYLAEXJQII-VTNSRFBWSA-N 499.655 7.793 30 40 JKEB O=S(=O)(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97949944 OYNKCDZLXSAORO-UHFFFAOYSA-N 478.201 5.296 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 98048001 WTOZBYZDSACSQU-AREMUKBSSA-N 499.717 6.163 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccccc3)sc2c1 102534589 SQOGTMXAYZUQKC-JBCNATCCSA-N 460.511 5.223 30 40 JKEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102801221 ZDRXOTLGYBQQEE-UYTDBDHRSA-N 475.751 5.185 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1 102875828 AHRJZTIJUXRHIO-JBCNATCCSA-N 462.477 5.509 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1 102876665 FAZNBSHXVYFSMG-HFEWCJDKSA-N 474.969 6.193 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102881955 VPRLHVMPHKBKBD-RXTQHAMCSA-N 453.966 5.238 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 118918463 VHSUWQHYYVDVEW-QAONZQRSSA-N 486.674 5.963 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(CC)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223580471 GSEIPDGBZCXGEF-QLGAGMGSSA-N 461.675 7.121 30 40 JKEB C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc12 253612078 NSNOOXWSDJFPSY-FVWSQTCHSA-N 486.656 5.941 30 40 JKEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1nc(-c2ccc(C)c(C)c2)c(C)s1 408560211 DTTPMAXTKGWITA-UHFFFAOYSA-N 497.734 6.757 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408843256 FDQYYXWEYGKOPM-KKOPTWAASA-N 491.544 6.931 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S/C1=N\c1ccccc1 408857531 KIPBLJNOSALBDO-OOFLPBDTSA-N 486.593 6.828 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC#N 408858183 XJLUKKKYSDXVII-PNXCQIEESA-N 475.614 6.170 30 40 JKEB O=C(Oc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc2ccccc12 408890708 XYBIQHVQNGUOGL-MFKUBSTISA-N 456.414 5.321 30 40 JKEB C#CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CCOC)C2=C1C(=O)CC(C)(C)C2 408897944 OTYNRLMZWGNAHT-UHFFFAOYSA-N 496.047 5.684 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccc(C)cc1 408915441 YKNAOYQGHOEWTJ-UAQSSNJASA-N 499.636 6.417 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(C)c3)c(OC)c2)C2=C1CCCC2=O 408927784 XYWVOLRQYZTEHV-UHFFFAOYSA-N 485.624 6.406 30 40 JKEB Cc1ccc(C(=O)O)cc1N=C1S/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1C 409012255 PRXHNTQWTLMONN-QUXILYDTSA-N 496.386 5.480 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CCCCCC3)cc1C 409019812 XNGNPWXDXKIROI-RDRPBHBLSA-N 459.659 7.093 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3cccc(C)c3)cc2Br)C1=O 409101491 YMXYHWVRPDQYFB-CIAFOILYSA-N 488.403 5.958 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br 409106339 LJULOPICQSLEPU-OPEKNORGSA-N 486.713 5.302 30 40 JKEB CCOc1ccc(/N=C/c2cc(I)c(OCc3ccccc3)c(OC)c2)cc1 409201661 NJDJVGZHQMEQSE-MFKUBSTISA-N 487.337 6.028 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409208354 FJXYVJUGZUQZLX-BHGWPJFGSA-N 476.272 6.670 30 40 JKEB COc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)cc1 409214396 XHTJYECKMLXBBN-RPPGKUMJSA-N 495.251 6.928 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N/c1ccc(OC)cc1 409241251 SLEAOFSVCGFKNN-DISDYRDVSA-N 473.381 6.886 30 40 JKEB Cc1ccc(C)c(NC(=O)COc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2)c1 409249409 HYPJGABPAWKHMM-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)c(C)n1-c1ccccn1 409253503 VFYQKGYTTZSVQK-ITPOKZBGSA-N 478.621 6.336 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1C1CCCCC1 409308763 YRWCOPMCAJASJI-UHFFFAOYSA-N 464.569 6.615 30 40 JKEB Cc1ccc(-n2cccc2C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409311103 DJYDSXMTUJNCMM-UHFFFAOYSA-N 489.417 6.188 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C2CCCC2)c1C 409315700 KIKNELFULKMICS-UHFFFAOYSA-N 455.400 5.527 30 40 JKEB CC[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409403842 JGFBGKQGIAWTNE-KRWDZBQOSA-N 472.501 5.040 30 40 JKEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccccc1Cl 409404066 JYFIKLFHBQLXDR-WWLNLUSPSA-N 485.367 5.112 30 40 JKEB C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O 524731445 YDWMZZGYSPBDAW-LPGPRXSPSA-N 468.505 5.707 30 40 JKEB biogenic C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037875623 XPQIOQVUINCJCA-JUIYCPNDSA-N 480.963 7.121 30 40 JKEB C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCCO 2332243434 YLIVZGMIFNMQOW-GHLZJHGLSA-N 486.693 6.466 30 40 JKEB Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cc(Br)cc(Br)c1O 1203559 FLIRVPDPVPKPQM-ZVBGSRNCSA-N 481.213 6.159 30 40 JKEB CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 2407136 KRJJFZQNGBYLAL-QFIPXVFZSA-N 465.557 5.025 30 40 JKEB COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1ccccc1C 4047790 SJEQYDCDGWKFDM-WGOQTCKBSA-N 469.994 5.435 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 6443223 QPQBKTJRVDDERQ-VOIUYBSRSA-N 461.612 5.513 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 8396524 PRQNFSPSOADVAT-LICLKQGHSA-N 477.742 5.163 30 40 JKEB CCOC(=O)c1c(N/C(=N/c2cccc3ccccc23)c2ccccc2)sc2c1CCCC2 8445930 WOZZNVJRRHWVSO-UHFFFAOYSA-N 454.595 7.147 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1SCC(=O)Nc1cc(Cl)ccc1Cl 8451025 DQZFZWWQOPJIAJ-UHFFFAOYSA-N 496.444 7.386 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 8820873 GDMUXNUKGUTDMB-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 8857124 RVHYMIXRPKDFDK-PMAHPUCZSA-N 470.352 6.455 30 40 JKEB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccccc3)cc(OC[C@@H]3CO3)c2C(=O)O1 8917748 PVJPFBIJFVWXIP-ALFYEWDMSA-N 464.558 5.525 30 40 JKEB COc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc(OC)c1OC 8926246 PUUVJOKUERYELW-UHFFFAOYSA-N 458.551 5.198 30 40 JKEB Cc1ccsc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2C1=O 8991775 UYGCPBZQCGHJGW-WQRHYEAKSA-N 477.357 5.203 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(O)cc3)sc2c1 8996246 LTDCWDOHMOCHRN-JOCHJYFZSA-N 474.513 5.486 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 9233840 QPKZCTCMUOZOKV-JOCHJYFZSA-N 458.514 5.835 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9333779 UOLHIKPFKDFHAF-FQEVSTJZSA-N 496.997 6.193 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2)cc1 9380053 SINOBMNEUAXZNG-NRFANRHFSA-N 453.416 5.497 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccc(Cl)cc1 14069503 PTPBCCWFCOEBCR-UHFFFAOYSA-N 482.034 5.947 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cccc(OC(=O)c5ccccc5Cl)c4)ccc3o2)cc1 16311204 ZJOICEWCRPVPOR-OCSSWDANSA-N 466.924 7.426 30 40 JKEB Cc1cc(C)cc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(Cl)c3)S2(=O)=O)c1 20132673 BPCJWQCOGGJFRS-NDENLUEZSA-N 458.992 5.505 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1cc(=O)n2ccc(C)cc2n1 23867072 PZUVEJMMXBOKRH-UHFFFAOYSA-N 475.618 5.084 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 24081053 URAYBCIFZHZRIU-AREMUKBSSA-N 492.660 5.611 30 40 JKEB N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)N1CCc2ccccc21 25701782 YQFSWFAXGNJEKC-UHFFFAOYSA-N 469.595 5.007 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 27023704 VRAWRPQQRSANTI-LJQANCHMSA-N 459.716 5.825 30 40 JKEB N#Cc1cccc(Oc2cccc(C(=O)OCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2)c1C#N 35140478 QWWXXCQYYMEOIM-UHFFFAOYSA-N 491.459 6.280 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl 35164441 WZLBYRMEAKGCMH-VWLOTQADSA-N 483.052 6.211 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1ccc(C(=O)O)cc1 35656351 PRDNDHGOVHMPPY-KIZKDISCSA-N 492.984 6.241 30 40 JKEB Cc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(Cl)cc4)cc3s2)cc1Cl 59483471 OWDWEFCAVPHFHK-RPPGKUMJSA-N 486.449 7.393 30 40 JKEB Cn1c(=O)c(C(=O)/C=C/c2cccc3ncccc23)c(-c2ccccc2)c2ccc(Cl)cc21 79047274 HZBPDOKGWAOWQB-NTCAYCPXSA-N 450.925 6.303 30 40 JKEB CCCCCCCCCCCCOc1ccc(C=O)cc1OCCCCCCCCCCCC 95730977 DCCUOJMQKCHYDO-UHFFFAOYSA-N 474.770 10.099 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 97953956 JHICKPJOERQBCV-UHFFFAOYSA-N 489.620 5.127 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 98181787 JFACETXYABVHFD-ZAZHENERSA-N 464.646 6.786 30 40 JKEB CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1cccc2ccccc12 100261315 PJUGHYODYBOHAU-JEOADQEBSA-N 458.370 5.737 30 40 JKEB COc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 100349614 FWYMYOJKVHABBO-NJZRLIGZSA-N 473.532 7.479 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)/C1=C(O)\C=C\c1ccccc1 102438136 SWETWLIZSGTZEL-DLURUVICSA-N 467.418 6.027 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(F)cc1 102706977 PTRUXWWOGFVZKI-CJJGVWJISA-N 489.543 5.171 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1Cl 102862191 RSUCWLFRLCFGTP-NHFXJNLRSA-N 468.962 5.357 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1 102872185 FFRSHNWFBVRDMS-IUKMQXEJSA-N 485.561 5.850 30 40 JKEB Oc1ccc(-c2nc3cc(/N=C/c4cc(Br)ccc4O)ccc3o2)cc1Br 109502497 DGVSSMOKCSOLDV-AUEPDCJTSA-N 488.135 6.182 30 40 JKEB C[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc21 208197419 FWQKHFBCTQWQOI-KGXHWAPBSA-N 467.638 7.217 30 40 JKEB N#Cc1ccc(-c2ccc(CCCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1 217027957 HAHCEFUTBFTENT-UHFFFAOYSA-N 454.617 8.500 30 40 JKEB C=CCOc1c(Br)cc(CNc2ccc(Br)cc2C)cc1OCC 408612560 SMWGLMIJRWCZSV-UHFFFAOYSA-N 455.190 6.096 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)c(C)c3)NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1 408730386 QJNXAKPDZCVFNK-ZMOGYAJESA-N 489.553 5.691 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)c(Br)c1OC 408749084 LDDCBYPKRYCCDP-VGOFMYFVSA-N 488.190 5.665 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 408763395 NSLYBWXLOGDFFU-ZDLGFXPLSA-N 459.310 5.843 30 40 JKEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)c1ccc(Br)cc1 408769138 OUDAVLYSZIVASM-SRZZPIQSSA-N 498.196 5.034 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cn(Cc2cccc(F)c2)c2ccccc12 408799504 ZHRKSVDJTSDHSD-AREMUKBSSA-N 478.523 5.570 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1cccc(F)c1 408862220 XQVKXUHPXGZPTH-UCQKPKSFSA-N 466.509 5.834 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)ccc1OC(C)C 408900011 WSTZDXQFNXPELV-UHFFFAOYSA-N 485.624 6.486 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cccn1-c1ccc(I)cc1 408960433 FSNKOWFRJHTIDH-LDADJPATSA-N 489.313 5.113 30 40 JKEB C=CCc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc(OC)c1O 408970175 CCSOISVUCFWCQS-RDRPBHBLSA-N 474.626 6.853 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3cc(C)n(-c4cccc(C)c4)c3C)sc3c2CCCC3)cc1 409021564 NSNKZRXVEIXFNX-FDAWAROLSA-N 481.665 7.654 30 40 JKEB CCCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(CC)C1=O 409062269 QYYRDNRPWDVPRM-BDOZFWBASA-N 474.582 6.341 30 40 JKEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409085070 YHEUDQNJALSZJO-RLRMVDLFSA-N 479.388 6.814 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1Cl 409137127 WMBUQCIPTCGPFG-FQEVSTJZSA-N 474.340 5.037 30 40 JKEB Cc1cccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)c1C 409142607 LYVVPDUQEJPSDS-ZVHZXABRSA-N 490.588 5.009 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409216778 LLIXWZUHHUHIEC-KGENOOAVSA-N 453.947 5.720 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccccc2Sc2ccc(Cl)cc2)S1 409238218 CVXCIJHRHSCEFP-BKUYFWCQSA-N 471.434 7.345 30 40 JKEB C=CCOc1c(CC=C)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409278228 DZDWSKPHGDGGHW-UHFFFAOYSA-N 496.405 5.296 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12 409317720 RXTMARULSVTDAM-CABCVRRESA-N 495.377 5.155 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)c3ccccc32)o1 409393586 QXPALQUJKAGPBZ-CFRMEGHHSA-N 485.565 5.578 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc(Br)c1O 409406383 QICHYPPBMYLPRI-UHFFFAOYSA-N 454.711 5.067 30 40 JKEB CCCCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O 605706940 ZFDBVXHVLAYZFS-HGSHUANHSA-N 481.745 5.600 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2)c1C 1531312385 WPVDITHJRRPCQE-WJGWSCHNSA-N 477.406 5.962 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC 1531384506 IDRVMSZBPWWIKB-OQIQZUQJSA-N 486.528 5.430 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc2ccccc12 676476 AKFGFBZQCNLRST-ONOMSOESSA-N 497.591 5.782 30 40 JKEB CSc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 690411 XHSOXKKLXRAJSS-LYZGTLIUSA-N 498.623 6.548 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1OC(C)=O 1077667 DCCJNLBRFIXPMV-LGGPFLRQSA-N 468.553 5.908 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2F)cc1 1414699 OVCMDQKBEAJGMC-VWLOTQADSA-N 454.501 5.436 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1 1878351 AHBFOASNDXMQDU-BHGWPJFGSA-N 486.709 6.199 30 40 JKEB COc1ccc(-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)nc(O)c2C#N)cc1 2745883 NIDNGBBAEWGUAH-UHFFFAOYSA-N 468.538 5.186 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(C)c2)cc1OC 6442958 GDWCEWASJYQVSY-KDYSTLNUSA-N 475.585 5.325 30 40 JKEB C=CCc1ccccc1OCCSc1nnc(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)n1C 8438432 RKFOVVFJOUHSPK-UHFFFAOYSA-N 484.625 5.942 30 40 JKEB COc1ccc2c(CCN/C(=N/C(=O)Nc3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758559 PFKNRDJHRPUTAL-UHFFFAOYSA-N 491.983 5.069 30 40 JKEB N#Cc1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 8873201 NHNGCIJPBQERTQ-CSKARUKUSA-N 473.444 5.639 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccccc3OC)sc2c1 8900017 VWBFDRGCUFCDKF-QFIPXVFZSA-N 490.537 5.388 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccco3)sc2c1 8913967 GUWPCCKJVCEIQG-HXUWFJFHSA-N 464.930 5.888 30 40 JKEB Clc1cccc(Cl)c1CN/N=C/c1ccc(OCc2ccccc2)c(Br)c1 9195173 WQBMEPNPHIWUEG-BRJLIKDPSA-N 464.190 6.459 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 9272694 VZXQHFBJBCBLCT-UNMCSNQZSA-N 453.966 5.395 30 40 JKEB CCCCCC(=O)N1c2cc(C)ccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 9452759 WXEAZZFEJONOEK-GPNASLBKSA-N 496.626 7.615 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Cl)c1 9846467 APKKHGWDQPTWRU-QTEAAIINSA-N 484.408 6.154 30 40 JKEB Cc1cccc(-n2c(SCC(=O)N(CCC#N)Cc3ccco3)nnc2-c2ccc(Cl)cc2)c1 12557871 VXWHGERIUGUYDQ-UHFFFAOYSA-N 492.004 5.524 30 40 JKEB CC(C)(C)c1ccc(/C=N/OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1 12652520 QKMWFYJRQJWDOC-GRIZMQLISA-N 463.965 5.959 30 40 JKEB C[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)o3)cc2C1 12696029 DNZSJSLIDHDXSX-LBPRGKRZSA-N 470.645 5.466 30 40 JKEB Cc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C 13058996 PRMIPKQSZOQYEU-BWHPKIFCSA-N 472.610 5.505 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)cc1OC 13567896 BMLYTTMWMCYRNZ-QGZVFWFLSA-N 475.463 5.259 30 40 JKEB Oc1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc4ccccc34)nc2c1 16545083 OPRFLOCGYPCFRZ-UVHMKAGCSA-N 477.745 7.520 30 40 JKEB O=C(/C=C/c1cn(C[C@H](O)CNCCc2c[nH]c3ccc(F)cc23)c2ccccc12)c1cccs1 16957685 POEPJRNMVHIPAS-HWWNHIDJSA-N 487.600 5.413 30 40 JKEB CCOC(=O)c1cccc(NC(=O)C2=C/C(=N/c3ccc(N(CC)CC)cc3)c3ccccc3C2=O)c1 18142479 JIUCEKNRPGFRNB-QVTSOHHYSA-N 495.579 5.592 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19535948 PCYFNTSSCWGCPH-RUZDIDTESA-N 461.558 5.051 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19938737 VMJPEJBARNJQMM-DWACAAAGSA-N 470.613 5.600 30 40 JKEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 20006682 WOGZXBVNCMERPD-UHFFFAOYSA-N 482.403 5.348 30 40 JKEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccccc3Br)S2(=O)=O)c1 20132820 JMHAKFFDVFXILI-HYARGMPZSA-N 483.387 5.244 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1ccc(Cl)cc1Cl 20761627 KHGJZUUFPITGIY-MZJWZYIUSA-N 459.373 6.103 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 21456012 OHZLLQCTTFSMDI-UHFFFAOYSA-N 488.227 6.476 30 40 JKEB O=C1/C(=C/c2cc([N+](=O)[O-])ccc2OC(F)F)CCC/C1=C\c1cc([N+](=O)[O-])ccc1OC(F)F 23230300 FUPCWIYNZJUATA-QHKWOANTSA-N 496.369 5.926 30 40 JKEB N#CC1(c2ccccc2)C/C(=C\c2ccc(C(=O)O)cc2)C(=O)/C(=C/c2ccc(C(=O)O)cc2)C1 25424626 JABJPSQRRXDBGN-OZEVPFDHSA-N 463.489 5.374 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35646244 NNKHBXDAYCFMKR-MFOYZWKCSA-N 484.191 7.452 30 40 JKEB CCCCCCCCCCOC(=O)Cn1c(COc2ccc(C)cc2)[n+](C)c2ccccc21 38143450 GYPJLVSMXMRBEE-UHFFFAOYSA-N 451.631 6.037 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2C)cc1 44858781 YXCCRQRRVCBGJS-RUZDIDTESA-N 470.573 5.501 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1 44859168 LJRTVPVFZWOLAB-XMMPIXPASA-N 456.546 5.111 30 40 JKEB O=C1/C(=N\Nc2ccc(Cl)cc2Cl)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 95215278 WHHMLSYTMIDHSL-QQTULTPQSA-N 454.273 5.121 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)CCCC4 97951092 AKLFUOIDMMPKDO-UHFFFAOYSA-N 466.676 6.345 30 40 JKEB CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/c1ccc(Oc2ccccc2)cc1 100117622 UBSDTAUFGMQTCG-IMLWDQESSA-N 472.588 7.435 30 40 JKEB CCCCCCCc1c(C)nn(-c2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1O 100668622 ORYUIEDJCZDSLX-UHFFFAOYSA-N 454.578 5.740 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 102877582 ZVMLLEBMMNEAPM-YDJIHCHBSA-N 455.297 5.023 30 40 JKEB COc1c(Br)cc(/C=N/c2cc(Cl)ccc2N2CCOCC2)cc1Br 102924166 WPZKVKDSQWNEPV-SSDVNMTOSA-N 488.607 5.461 30 40 JKEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102931716 YFMXUHMWRLITEH-NXLSWJSLSA-N 494.519 5.326 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=C3\S/C(=N\c4cccc(C)c4)NC3=O)c3ccccc32)c1 108028343 VANUMRMTXQZNKK-MYYYXRDXSA-N 481.577 5.676 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@@]4(C)CC[C@@H]32)C1 118916293 QTCHKJHHOXJVTN-PWZBGKQCSA-N 463.574 6.052 30 40 JKEB CC[C@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1cccc(Cl)c1Cl 215719379 GCFXEWHVLLBEJE-LZKBWWOWSA-N 478.832 7.302 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)c(OCC)c2)SC1=S 408578192 WPZFFANIACEYLC-HMAPJEAMSA-N 496.654 5.415 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)ccc1OCc1ccccc1 408749409 OFIICHSCXJAKMB-LPYMAVHISA-N 450.947 5.819 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2C)cc1 408791913 FFCUATIVRKCSKW-LXIZZWGISA-N 459.571 5.589 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(C)C 408862646 HGIBBXOKRORVCN-DSQFQLQFSA-N 478.658 6.913 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OC 408885772 AMGHHZQFFXSGAS-UHFFFAOYSA-N 472.025 6.063 30 40 JKEB C=CCOc1c(Cl)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Cl 409047828 PQBIFDDAIDMWJK-UHFFFAOYSA-N 493.346 6.142 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C1=O 409064053 FYGWETWXVRNDJW-XDHOZWIPSA-N 491.350 5.401 30 40 JKEB C#CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409070477 YGQHXVLZBHCAFF-LIMNOBDPSA-N 477.078 5.083 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OCC 409081964 RFBWFIKLEXVAAR-AQLDOKNXSA-N 498.648 6.495 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccc(C)cc2)c(Cl)c1 409135486 RKMCRKTVLCFENV-FQEVSTJZSA-N 488.367 5.345 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1cccc2ccccc12 409214953 VKTWTYJYNLCILJ-STBIYBPSSA-N 474.398 7.639 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409276989 YQDOEENTTYLDCJ-HNNXBMFYSA-N 472.383 5.351 30 40 JKEB N#CCn1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409296184 HJBSURZVCMDGJD-UHFFFAOYSA-N 477.911 5.824 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Br 409312541 MDKPVPXSJTVMCR-GFCCVEGCSA-N 463.173 5.317 30 40 JKEB CCn1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1C 409313919 DKIJTCLXUVBYFY-UHFFFAOYSA-N 455.400 5.527 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)C)c2ccccc12 409318547 WMRYXLLFXOMJTB-UHFFFAOYSA-N 465.395 5.919 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(Cl)ccc2C)o1 409324475 SYKSOMAEOWGIHB-AWEZNQCLSA-N 498.808 6.777 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409357874 KMMLBXVEPGTTBP-QHCPKHFHSA-N 491.661 5.247 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)NCc1ccccc1 409360947 OEJFYUOJPFQEOI-UHFFFAOYSA-N 493.485 5.613 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 409362539 RFDFBZLXDNGDMV-UHFFFAOYSA-N 460.575 5.215 30 40 JKEB CC[C@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409404573 QAENURVESQIUIG-QFIPXVFZSA-N 490.607 6.531 30 40 JKEB Nc1cc(OC(F)(F)F)cc(Br)c1Oc1c(F)cc(C(F)(F)F)cc1F 1504250481 RZLNQZORKABDDA-UHFFFAOYSA-N 452.095 6.019 30 40 JKEB CC[C@@H](C)n1c(C)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531109997 VZTVEZGJAMOJPL-MDFSBEDCSA-N 493.449 6.573 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@H](C)C(=O)O)c2ccccc12 1531291526 RXTMARULSVTDAM-ZDSZYGSISA-N 495.377 5.155 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 1440049 PNNPWRDWIKFQGU-WRHNGFHOSA-N 486.568 5.701 30 40 JKEB CC[C@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 2745938 MFLKDGNQYJZFBW-IBGZPJMESA-N 490.658 5.882 30 40 JKEB FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2c3ccccc3c(Cl)c3ccccc23)c1 3251967 AADHEDDFQDSUPS-XKJRVUDJSA-N 492.353 7.639 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(C)=O)c2)c1 3319005 LDUUBTXNJISDIX-UHFFFAOYSA-N 468.962 5.176 30 40 JKEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1c(-c2ccccc2)n(CC)c2ccccc12 3364732 WRPAZGAJMGZSSG-UHFFFAOYSA-N 498.677 6.733 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(C(C)C)cc1 4035895 FMRGQAVMUNOEIF-ZNZIZOMTSA-N 484.434 5.971 30 40 JKEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 8414887 JDQQJSSROYNHOG-JOCHJYFZSA-N 456.920 5.861 30 40 JKEB O=C(Nc1cnc2ccccc2c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 8427301 MVQGOFUJOQVOLF-UHFFFAOYSA-N 452.223 5.072 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1cccc(Cl)c1)[C@H]2c1ccco1 8817385 SJDNVWWEEZDYKN-DEOSSOPVSA-N 478.017 6.946 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9007921 ABRITPNTGWZCCJ-SBXHHDGASA-N 485.024 5.282 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1 9069956 JRYHSRJWEYFGSE-SFHVURJKSA-N 481.486 5.188 30 40 JKEB CCCC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 9272714 HOBNKNFDAAXNQZ-FRMXWXCUSA-N 492.414 5.621 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1-c1ccccc1OC 9669854 JHZALMFGXDOLFE-UHFFFAOYSA-N 464.513 5.095 30 40 JKEB CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1 9805257 AVJRABXGGVIUID-RCRUUEGKSA-N 467.613 6.521 30 40 JKEB C=C(C)CN(CC)C(=O)CSc1nnc2n(-c3ccc([C@H](C)CC)cc3)c(=O)c3ccccc3n12 12590951 TXYSESCOORKXKU-LJQANCHMSA-N 489.645 5.064 30 40 JKEB CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccc3ccccc3c2)c1-c1ccccc1 13305818 WYTLKKJEHFZIIF-XMFCVZGASA-N 470.598 6.412 30 40 JKEB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOc1ccc(/C=C\C(=O)c2ccccc2)cc1 13406587 BUZAOCGYKNRDTE-YVLHZVERSA-N 464.945 6.016 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Cl 15223669 OIHKCXFJPFFNMS-LYAITZIZSA-N 488.974 6.293 30 40 JKEB Cc1nn(Cc2ccccc2)c2c1[C@H](c1cccc(Oc3ccccc3)c1)C1=C(CCCC1=O)O2 18196912 LHEDQKRMHLUEBJ-NDEPHWFRSA-N 462.549 6.564 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2F)cc1 19830886 IALJCBWTJKHTMS-XHCCPWGMSA-N 475.560 5.682 30 40 JKEB O=C1N/C(=N\c2ccccc2C(F)(F)F)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646573 KQGISFQWWOPDJF-WQRHYEAKSA-N 459.405 5.765 30 40 JKEB N=C(O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575927 LEBNQGASTHOFJF-VVJJHMBFSA-N 495.085 5.394 30 40 JKEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCSCC(C)C)n2)cc1 94992850 SHMPBUKLGQUMNV-UHFFFAOYSA-N 452.567 6.685 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 96564711 LSBCKPRORUKTHU-NDEPHWFRSA-N 498.966 7.971 30 40 JKEB CCCCCCCCCCCCCCC1=NN(C(=O)c2ccc(O)cc2)[C@](O)(C(F)(F)F)C1 98001340 PPVONDXAWBIDCN-XMMPIXPASA-N 470.576 6.936 30 40 JKEB O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 100004057 JPSBONQIRUMUCY-UHFFFAOYSA-N 466.193 5.567 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)NCCOc2cc(C)ccc2C(C)C)cc1 100284753 QDIQAIFYTPLIRO-UHFFFAOYSA-N 468.682 7.838 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100741148 GDIYHZZQTFJOHE-RPBOFIJWSA-N 464.687 6.791 30 40 JKEB biogenic CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)N1CC 101636061 PTDMPTJCWRROIJ-WUDIKGTHSA-N 470.392 5.212 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 102540191 MDFVHBLWZSHTTA-ZHHPLPSFSA-N 476.960 5.667 30 40 JKEB CCCCCCCCCCCC(=O)[C@@H](CCCCCCCCCC)C(=O)Nc1ccccc1 104324517 FIRHYHWBMCOUNC-MUUNZHRXSA-N 457.743 9.262 30 40 JKEB O=[N+]([O-])c1cccc(C2=NN(Cc3ccccc3)/C(=N/c3ccc(Cl)c(Cl)c3)SC2)c1 105797804 GPHZWEINFXIPGS-LVWGJNHUSA-N 471.369 6.542 30 40 JKEB CCCCCCCCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 110288538 UACJWJANDMVJQM-UHFFFAOYSA-N 479.661 6.868 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)Nc1cccc3ncccc13)CC[C@@H](c1ccccc1)C2 215674542 FVSDTGBDMNGZHX-LJQANCHMSA-N 450.567 5.505 30 40 JKEB O=C1/C(=C/c2c(O)ccc3ccccc23)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 408532214 NXNBZIVLVWUCSE-RYJLTYISSA-N 491.399 7.661 30 40 JKEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 408560969 RPDOMYYHNHDQEP-UHFFFAOYSA-N 479.488 6.087 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 408594565 ILGLVFAKQJSMIG-WKULSOCRSA-N 477.948 5.487 30 40 JKEB O=C1/C(=C/c2cc(Br)c(O)cc2O)S/C(=N\c2ccccc2)N1c1ccccc1 408720814 DOTDZSPXRSLSOU-WLGCULAMSA-N 467.344 5.669 30 40 JKEB O=C1/C(=C/c2ccc(Sc3ccccc3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 408759041 WVUUGQWWUUESMF-BRHJTBNZSA-N 468.603 7.235 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4Br)cc3)S2)cc1 408761829 LXTYPLHIUADCDZ-STZFKDTASA-N 493.382 5.868 30 40 JKEB Cc1cc(/N=C\c2cc(C)n(-c3ccc(I)cc3)c2C)cc([N+](=O)[O-])c1C 408771695 BBMLMCDMOKZMIZ-FMCGGJTJSA-N 473.314 5.974 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1CC=C 408787261 WAUVCTBNXPACOZ-HVUZKSCUSA-N 485.447 5.904 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc3ccccc3c2)cc1 408787671 DKLCBYKBDOJTBA-MUUNZHRXSA-N 487.555 6.160 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)SC1=Nc1ccccc1 408967820 SIBHJQLNNQRORF-KCZILUFYSA-N 471.670 7.406 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C/c2ccc(Br)s2)sc2c1CCCC2 408987622 QRWRXRHVCDKLMO-WSDLNYQXSA-N 451.455 6.264 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c2C#N)C1 409093970 BZGZDXXCPBRPHL-KXVDBBMMSA-N 477.615 6.371 30 40 JKEB Cc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1Cl 409199408 CMDDAWMKPMJTCY-FOKLQQMPSA-N 490.697 6.770 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409234573 NWNJVZHTKNGILW-MNEJGJRCSA-N 492.572 6.046 30 40 JKEB Cc1cc(N2CCCC2)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409284728 VPJIHEZBCSHLON-UHFFFAOYSA-N 467.411 5.247 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c[nH]c3ccccc23)cc1C(C)C 409297259 SXCGGQOXDJIDFN-UHFFFAOYSA-N 450.542 5.867 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Cl)c(C)c1 409301729 FZXUNKIQXNKMKK-UHFFFAOYSA-N 483.797 5.746 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)C)ccc2ccccc12 409325780 AYTDMARLFCSUDD-QGZVFWFLSA-N 492.417 6.495 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409365860 YWVPYHKWUQVECI-LJQANCHMSA-N 477.634 5.118 30 40 JKEB N#Cc1c(/N=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)oc(-c2ccco2)c1-c1ccco1 409383665 ZHFZPPMVLGFELB-MUFRIFMGSA-N 479.448 6.909 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)c(Cl)c1 1531297032 DAKAWUPNUHOWPO-RAJWWHQXSA-N 490.829 6.385 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(=O)OC)cc2)o1 1531309971 GHAIICJPFYMGCY-VULFUBBASA-N 494.345 5.040 30 40 JKEB COc1ccc(C2=C(/C=C/C(=O)c3cccs3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC 1812059 HNVSPJCUZRAHAY-LQYYTUKUSA-N 494.612 7.448 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccc(OC)cc1 2440418 SDCLXPPLMPBNLT-UHFFFAOYSA-N 469.589 5.516 30 40 JKEB Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1c(Cl)cccc1Cl)N(C)C(c1ccc(F)cc1)=N2 3199108 KJFYXLMURPVZQY-JGCGQSQUSA-N 491.294 5.505 30 40 JKEB CCc1cccc(CC)c1N/C(S)=C(/C(=O)c1ccccc1Br)[n+]1ccccc1 3248859 NDTVPPXPSDNEIX-UHFFFAOYSA-O 468.440 5.912 30 40 JKEB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(C)cc(C)c1C#N 6089498 DBMAHDBKRAYPGY-UHFFFAOYSA-N 451.573 5.206 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)cc(C)c3)c2C#N)cc1 6193984 GDPVDIIBKNWLOM-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB CCc1sc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccccc1Cl 8441818 KGTIMPYQSCHGKF-DEOSSOPVSA-N 472.006 5.684 30 40 JKEB CCCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 8444080 UYJPBMLURUAOAK-LJAQVGFWSA-N 480.608 6.932 30 40 JKEB CCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc1OCC 8453017 QBFOMYNFXVJJOO-JXQPYYAVSA-N 495.826 6.134 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9008311 GFWZBAHUIYYPOZ-OAQYLSRUSA-N 460.486 5.227 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1cccc(Cl)c1 9668260 KMQMDFXCGDFCCM-LQKURTRISA-N 492.000 6.836 30 40 JKEB CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 9846417 PNYGOMCYAGWSIO-RMWQGCJTSA-N 493.551 5.865 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(CC)cc2)cc1Cl 9969596 DXPISNUJWBFAJB-QHCPKHFHSA-N 465.933 5.673 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccc(Cl)cc3Cl)nn1[C@@H]2c1ccccc1[N+](=O)[O-] 12377955 QUGSXIBSLVITKC-HXUWFJFHSA-N 484.343 5.818 30 40 JKEB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc21 12523994 FHYUHJYICOJCMI-ROJYWGNZSA-N 495.728 6.210 30 40 JKEB COc1cc(OC)cc(-c2cc(/C=C/c3cccc(Cl)c3)c(C#N)c3nc4ccccc4n23)c1 12566402 VYFDONFGLUMIHX-ZHACJKMWSA-N 465.940 6.867 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 12661267 MZBVEIDYCNWRKM-XKBDTSMFSA-N 477.645 6.436 30 40 JKEB biogenic C=CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 12922901 HUQMJMUXDMAURA-UHFFFAOYSA-N 467.399 5.353 30 40 JKEB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2n1 15913128 IXWXLTZNALJVPB-NSHDSACASA-N 460.386 5.926 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCc1ccc(Cl)cc1 16732256 KBZMDNQFYKCTPI-UHFFFAOYSA-N 483.740 7.347 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/Nc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1 21487064 CGIHJUFKQUDKFM-CVKSISIWSA-N 468.494 6.023 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2ccccc21 28182625 ZABIBONYFKDSID-GATIEOLUSA-N 464.348 7.163 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S1 59224198 JYYNKFFKRWZLJY-YSMPRRRNSA-N 485.008 7.272 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)c1 83316678 YYGCQRAPAPTGTB-PXNMLYILSA-N 496.224 5.294 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)c(Cl)c4)c3C)S2)cc1 98087132 SRAARMTUQRBJFQ-UUYOSTAYSA-N 467.978 5.656 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(C(=O)O)cc1 100214822 ATGKKGTVQKQIER-LUAXBZEPSA-N 469.522 5.069 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(O)cc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 102140930 BERJOORTWOBNMB-SCMILFJUSA-N 473.623 5.999 30 40 JKEB CN1/C(=C\C=C2/C(=O)c3ccccc3C2=C2C(=O)c3ccccc3C2=O)C(C)(C)c2ccccc21 102579893 BMOWTEXFKWNSMR-NWXHSJKSSA-N 457.529 5.954 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 102929075 HAWXUUKTFPRYGW-SELCWUDQSA-N 454.737 5.105 30 40 JKEB CCCCCCCCCCCCCCCCCC[n+]1cn(C)cc1C[C@H]1COC(=O)[C@@H]1CC 104167974 ZRCFGAHXKPBART-XTEPFMGCSA-N 461.755 7.316 30 40 JKEB N/C(=N\C(=O)c1ccccc1)c1c(CSc2ccc(Cl)cc2)nn(-c2ccccc2)c1O 104272269 WVOWAZZAROSFPT-UHFFFAOYSA-N 462.962 5.069 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc2cccc(OC)c2o1 109034544 MWVHKNYWUQKGIS-UHFFFAOYSA-N 462.575 5.740 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118922809 WMRKFMWOYVBVCT-VJTXYPTLSA-N 460.746 8.991 30 40 JKEB COc1cc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)ccc1Oc1c(F)c(F)c(F)c(F)c1F 408734747 CUPVRPAVCJVOJU-RHZRYSSHSA-N 498.276 6.325 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)cc1 408811200 MIWPRXWSVVTGLO-QRVIBDJDSA-N 488.638 5.806 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\S[C](Nc2cc(Cl)ccc2C)NC1=O 408820682 ZGKHETFCNBDXKG-UHFFFAOYSA-N 464.792 5.739 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccc2c(c1)OCO2 408906336 IKHIZNZRLOGFOS-GZDTXLKOSA-N 488.565 5.545 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OCC)c2)C(=O)N1CC 408929569 KZUMBBJDFDGGQD-NEQGSXNKSA-N 495.044 6.783 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)SC1=Nc1ccc(N(C)C)cc1 408962170 QRQVQCKTIXNEIY-VRXUDNSFSA-N 475.570 5.643 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408977193 VVNNQKFAZANWBZ-ZMOGYAJESA-N 475.486 5.754 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)S/C1=N/c1ccc(Cl)cc1 409083658 VXQMOQROHUIQMY-PCCIGMJHSA-N 484.452 7.415 30 40 JKEB C#CCOc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Br 409138081 ZSJJTLSDVFGLIJ-HMMYKYKNSA-N 456.361 5.130 30 40 JKEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 409172218 DGMLCTSUFKHWGV-BSQODDMMSA-N 477.608 6.151 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)cc1 409201502 NWRLHATZYZYJBM-CCVNUDIWSA-N 478.803 7.774 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 409211264 NEWAHEZPSHFRQG-KBKYJPHKSA-N 483.620 8.047 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)S/C1=N/c1ccc(F)cc1 409244256 AFEPLGXPPZRAOZ-WUDIKGTHSA-N 471.897 6.271 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OC(C)=O 409300578 ZXENESFCIKVQEX-UHFFFAOYSA-N 487.899 5.279 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccc(C)cc1 409348680 SASLBWRHBVQDCR-UHFFFAOYSA-N 461.616 5.602 30 40 JKEB CCOc1cc(N(C)C)ccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531238747 UJFACQOBDRAVAH-PVLQNKMRSA-N 471.399 5.019 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccccc1F 1531382869 QOTQTHKMTVSBLX-BIZUNTBRSA-N 493.538 6.063 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(F)cc2)cc1OC 678705 AZSBGRYVEAOPMI-SIBVEZHUSA-N 479.548 5.156 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 997970 RJQHLDOZVIELRQ-WOJGMQOQSA-N 470.304 5.509 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)cc1 1414706 MWQCGWXPEWYRQM-MUUNZHRXSA-N 478.592 6.421 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc(Cl)c1OC(C)C 2080644 YBJHPHCNUXUFLP-YPRVEJFFSA-N 497.016 6.923 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)S/C1=N\c1ccccc1 2141747 UCPNLUMDFFZLIH-GZAOZUBMSA-N 462.527 5.204 30 40 JKEB C=C(C)Cn1c(SCc2ccc(C)cc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2292128 AVCVBVZAUWKSLR-UHFFFAOYSA-N 470.682 7.154 30 40 JKEB Oc1c(Br)cc(Cl)cc1/C=N/c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 3050046 YWMHMXNZQLNBJD-YSURURNPSA-N 462.130 7.020 30 40 JKEB CC1=C/C(=N\N=C2\N=C(O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 8385287 MSBSBIQZJPVVJH-ZXSUQFSISA-N 452.502 5.584 30 40 JKEB N#Cc1c(SCc2ccc(Cl)cc2)nc2c(c1-c1cccs1)CC/C2=C\c1cccs1 8855094 JFOCPCZFFSUESH-GHRIWEEISA-N 477.079 8.176 30 40 JKEB COc1cc(/C=C2/CCc3ccccc3C2=O)ccc1COc1c(Cl)cc(Cl)cc1Cl 8984749 STZJVIIUTUOOBT-YVLHZVERSA-N 473.783 7.447 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCCCCCC)cc2)cc1 9070085 MHFKGPWHPZSKMN-IGYGKHONSA-N 482.624 7.453 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C 9240667 WWMIGQOSIFLDNK-RUZDIDTESA-N 464.606 5.012 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 9456018 VPCPFHDWPVQBLJ-SANMLTNESA-N 496.519 5.957 30 40 JKEB CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 9805246 CTIFPUJIPYLEFK-KCWXNJEJSA-N 454.570 6.464 30 40 JKEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 11692141 YSCWAIDWMDEAID-GBCYJOOSSA-N 459.933 5.383 30 40 JKEB Cc1cc(/C=N/Nc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(I)cc1 12564766 DPCRJYKTVKEQRB-CIAFOILYSA-N 460.275 5.053 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 13133535 DYYDPSPVXICAAE-VWLOTQADSA-N 485.012 5.868 30 40 JKEB COc1cccc(C(=O)Oc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2OC)c1 13940333 MKTMODCHEHGTOT-UHFFFAOYSA-N 474.509 5.051 30 40 JKEB Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc(/N=N/c5ccc(Cl)cc5)ccc4O)c3)oc2c1 13943522 ZUAIRPMTJHRCEI-ZWBTVFMKSA-N 480.955 8.637 30 40 JKEB C=CCn1c(-c2c(C)oc3ccccc23)cs/c1=N/S(=O)(=O)c1ccc(Cl)s1 16754950 NSTRXYRRJKMAFC-XUTLUUPISA-N 450.994 5.462 30 40 JKEB C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 32957725 YIKLGGKYGICCCN-MSOLQXFVSA-N 497.624 5.224 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1)c1cccc(Cl)c1 38179852 NFIZKMLUKUTMBX-FOKLQQMPSA-N 474.698 5.719 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 59105940 CEZGUCBKQJTMSV-OEAKJJBVSA-N 493.516 5.603 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 59248576 ZYDSGXYOOYNZGZ-UCQKPKSFSA-N 474.538 5.172 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(C)c(C)c4)NC3=O)c2C)cc1 59427425 TYEGQWZBIZZJPT-IWIPYMOSSA-N 473.598 5.779 30 40 JKEB Cc1ccc(CN2c3ccccc3-c3nc(SCc4cccc(C#N)c4)ncc3S2(=O)=O)cc1 67260163 RUWRRQFCPCTLFS-UHFFFAOYSA-N 484.606 5.325 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@]42C)OC(=O)C[C@@H](O)[C@@]13C 95910079 BYCBJBLIOKGBPB-YQIBJACNSA-N 484.677 5.771 30 40 JKEB biogenic,in-vitro CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc4ccccc4c3)C2=O)cc1 100911459 ASKYHZYNAFMWTB-XHPQRKPJSA-N 475.679 7.985 30 40 JKEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 101025186 KDLRKDPRHRKRSE-MHJKBTLGSA-N 492.572 6.032 30 40 JKEB CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc21 101172009 FQKLGAGBYXJLIV-UHFFFAOYSA-N 485.632 5.036 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102515866 IODVGJPRCAFHAP-MRJHHRETSA-N 478.476 5.209 30 40 JKEB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)C(=O)NC1(C#N)CCCCC1 103139091 XCXORZFFKUXTPE-UGDGIKRESA-N 469.541 5.203 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC 108225481 LRZHVFDSHAOYCL-RCCKNPSSSA-N 499.007 6.063 30 40 JKEB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118915187 HPWYYZWSCXJYCP-NLXVKQHPSA-N 476.657 6.314 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924116 KTDRRIFHPBRCMS-WNWGVQQNSA-N 466.772 7.453 30 40 JKEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccc(Cl)cc2)cc1 226001327 JSBORLPKOXQKEX-UHFFFAOYSA-N 494.016 5.033 30 40 JKEB COc1cc(/C=N/c2ccc(F)c(C)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543733 SOKFTJUFBXUVDK-UXHLAJHPSA-N 460.549 6.098 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(Cl)cc2Cl)cc1OC 408612244 VAWKAXIMXGPUIA-UHFFFAOYSA-N 464.130 5.784 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408749672 ILEOFWXXOIGWCZ-MWYAZZEHSA-N 481.723 5.984 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc([N+](=O)[O-])cc3C)c2C)ccc1I 408780197 VDBDXSUMPIIBAG-FSJBWODESA-N 473.314 5.974 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)o1 408792543 AUIQFUUAQOTMLG-VNSYZNKPSA-N 463.471 5.095 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 408850958 HAXMJAIPWNVFAU-BKUYFWCQSA-N 483.362 6.059 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)ccc1OCC(C)C 408911982 LJWXHVZCKALUBS-HSRYIGQESA-N 466.647 6.689 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2CC(C)C)cc1 408914328 UNWJPGBMERTFTN-KWKYFYOMSA-N 495.000 6.867 30 40 JKEB COc1ccc(OC)c(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c1 408917636 YWAZRXIZNWMXDW-LXIZZWGISA-N 474.538 5.206 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccccc5s4)o3)S2)cc1Cl 408993604 WJPNUKITQOAZHL-WQRHYEAKSA-N 484.027 6.894 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc4ncccc4c3)N(C)C2=O)cc1Cl 409014218 GRNPFRVPQOJHEH-FISJVANTSA-N 458.974 6.221 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1Br 409052940 FIHNXGADAJAEEH-UXTWZOPHSA-N 475.364 5.170 30 40 JKEB CCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 409054610 AEUDYHKSFPUTRA-HPJGCCTDSA-N 475.364 5.170 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccccc2)cc1 409071362 QWIRJCYLIWVHSE-WSDLNYQXSA-N 451.287 5.420 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c2C#N)C1 409100954 XJQWPRKVRYIIGM-WBBAFLOHSA-N 477.615 6.371 30 40 JKEB COc1c(Br)cc(Cl)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409138448 BXNUAUYGHSJQDE-AUWJEWJLSA-N 486.174 5.165 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3cccc(OCc4cccc5ccccc45)c3)n(-c3ccccc3)n2)cc1 409179593 QMLDSRVHFNNQAC-QCFMCPCVSA-N 493.610 8.331 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409217469 VSOYLRPDQXVJHI-DHRITJCHSA-N 469.335 6.312 30 40 JKEB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1 409242314 QMBOTZBPGIAHGS-MLSYBWHESA-N 469.522 5.573 30 40 JKEB CCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 409247362 NHEKUJDGJPPKSV-MFKUBSTISA-N 471.582 5.991 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2F)S/C1=N/c1ccc(F)cc1 409250684 NMJZTUFCLUMISF-BUFWBFRFSA-N 450.510 6.168 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1 409290544 UHUHRRRRXKDWDP-UHFFFAOYSA-N 450.361 5.501 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1 409291151 OUXBFQJNSKISOD-UHFFFAOYSA-N 494.364 5.883 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409377741 JNOPJSPURUSTNG-ZMFRSBBQSA-N 483.908 5.133 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc(Br)c1 409403261 HIQJASZXJHXWHW-UHFFFAOYSA-N 497.396 6.116 30 40 JKEB C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccccc1OC)C3=O 1081801495 GIDXONRNPYPOBX-PFRKPPGBSA-N 498.531 5.716 30 40 JKEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1c(C)nn(-c2ccccc2)c1Cl 974269 MIOHDORLIAOWSR-MHALITNNSA-N 476.964 5.065 30 40 JKEB C=CCOc1cc(Cl)c([C@@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)cc1OC 2178096 LQRSRXYGTPXWSW-XMMPIXPASA-N 450.922 5.693 30 40 JKEB COc1ccc(/N=C(\C)c2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c2O)c(OC)c1 2236588 NDVTWYIIUKYNNR-OPEKNORGSA-N 462.453 5.364 30 40 JKEB CC(C)(C)c1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 2418886 LIVDIPANHIFPLD-BRPDVVIDSA-N 489.571 7.937 30 40 JKEB C=CCOc1ccc([C@H]2SCC(O)=Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1 2449517 BSCYLNBYZWAWOE-HHHXNRCGSA-N 467.594 6.837 30 40 JKEB COc1cccc([C@H](CC(=O)Nc2sc3c(c2C#N)CCCC3)NC(=O)c2ccccc2)c1 2751046 SSNUMSDDCIAVPP-QFIPXVFZSA-N 459.571 5.007 30 40 JKEB COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Br)cc(Cl)c1O 3033522 JRZLCGYCFQRKGM-BHGWPJFGSA-N 457.711 6.376 30 40 JKEB FC(F)(F)c1ccccc1NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 3275334 WGEDAEBASAOQRK-LGJNPRDNSA-N 471.533 5.940 30 40 JKEB C=CCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nc2scc(-c3ccco3)c2c1=O 3374133 NBHNGHKPJSKSFF-UHFFFAOYSA-N 490.610 5.251 30 40 JKEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 8415398 IIAYQYMZGCLKBW-DEOSSOPVSA-N 465.544 5.274 30 40 JKEB CC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc2ccccc2c1 8416619 ATEADUCYMUCBPU-DEOSSOPVSA-N 491.538 7.302 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 8896788 QAIOZDRVUDHSNB-QHCPKHFHSA-N 488.540 5.789 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)NC1CCCCC1 8990106 BRAPRWZCRWQASL-UHFFFAOYSA-N 462.018 6.482 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(C)cc1 9183555 AMPPVFGROKAIER-KCWXNJEJSA-N 481.552 6.214 30 40 JKEB C/C(=N/OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@H]3c1ccccc1)c1ccc(C)cc1 9216387 DBHFNUSCVQDIRI-RFPUYBDHSA-N 477.524 5.365 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(C#N)cc1 10119125 JDWPNRWHDPARQY-WKULSOCRSA-N 498.808 6.076 30 40 JKEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 12542570 NMHHIDQISDZCNK-CFZMGFRKSA-N 487.625 5.623 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 13004138 RPQBTFZMCXSORH-CYBMUJFWSA-N 476.570 5.345 30 40 JKEB C=CCn1c(SCc2nc3ccccc3s2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 13096989 WZCUOYMYFRVIJA-UHFFFAOYSA-N 499.687 5.064 30 40 JKEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1ccccc1OCc1cccc2ccccc12 13880845 TWQGALZCZXLNMH-PCLIKHOPSA-N 454.526 6.450 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Br)cc1F 16268481 WNDNAEFQMUVRBE-JMIUGGIZSA-N 488.357 6.026 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2c[nH]c3ccccc23)cc1 22568027 IKFXWOYONMPTJU-WRHNGFHOSA-N 460.537 5.942 30 40 JKEB Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)c2Cl)cc1 32669996 XSXMJURNGSYQNH-UCQKPKSFSA-N 477.992 5.239 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1)c1ccc(F)cc1 59193688 WJVGCICTGMHGTR-KKMKTNMSSA-N 486.355 6.921 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 59566358 AIFQOKKKEILRRG-UDWIEESQSA-N 499.306 6.039 30 40 JKEB COc1ccc(C(=O)C2=CN(c3ccc(OCc4ccccc4)cc3)c3ccccc3S2(=O)=O)cc1 85598652 XXJLMYVTALLZFG-UHFFFAOYSA-N 497.572 5.924 30 40 JKEB CCn1c2ccccc2c2cc(/C=N/n3c(C)nc4scc(-c5ccccc5)c4c3=O)ccc21 96305848 FMODXZBOTUVDQB-MUFRIFMGSA-N 462.578 6.443 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C)c3)N(Cc3ccccc3)C2=O)Sc2ccccc21 100201167 PUPUJFNKAPCZIO-SCMILFJUSA-N 457.624 6.559 30 40 JKEB CCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 100366560 UQYDBFYSEFZXKP-KMYCZMAVSA-N 454.651 6.239 30 40 JKEB CCCCCCCCC(CCCCCCCC)C1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1 102056407 XJVAPAGLXYPJIO-UHFFFAOYSA-N 478.699 7.143 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)c1 102718527 HGSXLKSAALGUIY-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc(F)cc1 102884046 XWWPDYCFBGUWEO-YDJIHCHBSA-N 466.440 5.340 30 40 JKEB O=[N+]([O-])c1ccc2nc(/C(=N\Nc3ccccc3)[C@@H](O)c3ccc(Cl)cc3Cl)c(O)nc2c1 104292384 HITDSWDYKXJLFC-KUDAPRQGSA-N 484.299 5.100 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3C)c(OCC)c2)SC1=S 408578860 ZYNLRVKBHZQMKT-HMAPJEAMSA-N 482.627 5.107 30 40 JKEB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC#N 408811810 RSKVJBKJWGAZEP-LJHKDMSPSA-N 476.622 6.042 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OC(=O)c1ccc(C)cc1 408889337 CRFCPCUIDYAMGY-HAHDFKILSA-N 492.984 6.158 30 40 JKEB COc1cc(C)c(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1C(C)C 408909756 DWHBSMZQFOUAMH-GIEPNVOJSA-N 462.659 7.372 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(C(C)C)c(OC)cc2C)C(=O)N1C1CCCCC1 408910143 FWRDYJOINSJPAG-DRSSFZSDSA-N 476.686 7.626 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C(=O)N2CC(C)C)cc1 408910269 GQGYGWJORPXDAU-GBFPDZJZSA-N 481.621 6.706 30 40 JKEB O=C1/C(=C/c2ccoc2)S/C(=N\c2ccc([N+](=O)[O-])cc2)N1CCc1c[nH]c2ccccc12 408931531 MUQZIIOLZASZFH-WYSGOQDYSA-N 458.499 5.516 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408936056 JTQNJJRXPUZMEX-ZBSDOATPSA-N 497.038 7.636 30 40 JKEB COc1cccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1OCC(=O)Nc1ccc(C)cc1 408967174 SYZKYJRSICYMSB-HYARGMPZSA-N 491.544 5.052 30 40 JKEB Cc1ccc(-c2nc(N/N=C/C=C/c3ccccc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408973527 BJBVWXBLEPLDES-ZAHGHWQKSA-N 454.555 7.113 30 40 JKEB CCN1C(=O)/C(=C\c2cn(CC#N)c3ccccc23)S/C1=N\c1ccc(Br)c(Cl)c1 409013978 OGRQBCRWJYQHLJ-JFXIRCTOSA-N 499.821 6.205 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cccn3-c3cccc(Br)c3)C(=O)N2C)cc1 409014508 PXMFDSJJKOVUQR-OMSSWJLUSA-N 468.376 5.482 30 40 JKEB CCOC(=O)c1ccc(COc2c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cccc2OC)cc1 409029575 AVEQVMGIMKUTPS-VPUKRXIYSA-N 496.379 5.165 30 40 JKEB Cc1cccc2c(/C=N\Nc3c(F)c(F)c(F)c(F)c3F)c(C)n(Cc3ccc(Cl)cc3)c12 409044166 OBWPQSIOZFWSER-NNOOIMGWSA-N 477.864 7.101 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCc1ccccc1 409088429 LUTDBJUQVAOZOH-BUVRLJJBSA-N 488.971 6.144 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)ccc1N1CCCC1 409089998 NYXSEQVYFKBLGP-GOESLVMASA-N 454.039 6.509 30 40 JKEB N#Cc1c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)oc(-c2ccccc2)c1-c1ccccc1 409191003 YCEVZBBRRRJRTD-UHFFFAOYSA-N 477.549 6.001 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12 409202759 RZXIREFHJHFJQY-RWPZCVJISA-N 464.790 7.894 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCc1ccccc1 409217411 UJRINPLOEZWNDG-CVKSISIWSA-N 485.365 6.636 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409217614 QTNARCBPHSJNHZ-RWPZCVJISA-N 495.417 6.541 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1Cl 409231391 CTZVIRDHBICBDR-KZWMQRDFSA-N 461.370 5.638 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1OC 409279823 JZCNUJCLWXEZBA-UHFFFAOYSA-N 499.611 6.184 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)cc2)cc1C(C)C 409285317 WHKWYCXGCMRADF-UHFFFAOYSA-N 455.558 5.785 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)o1 409285818 XPINAROPLCVBIW-UHFFFAOYSA-N 472.589 5.825 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc(C)c1O 409374034 XKNWQTJIDBILRS-CDHZYVHWSA-N 458.539 5.511 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(-c2ccc(Br)cc2F)o1 409406467 QSOTZOTYDPZSHW-UHFFFAOYSA-N 488.316 6.107 30 40 JKEB C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCCO2)C3=O 1082732930 FAOVMIIETAXJSV-ODDBZWQPSA-N 496.515 5.470 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C(=O)O)cc1 1531303847 VJONGXOZXXVSAN-NXYZXBHKSA-N 493.361 5.044 30 40 JKEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 1531342962 URYUAQLMNCZKGB-CVKSISIWSA-N 484.394 5.130 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2scc(-c3ccccc3)c2c1=O 710214 KSRRICMGJXZGTE-UHFFFAOYSA-N 477.611 5.441 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccs2)cc1OC 870740 KYNSYPWNZAXRMM-HFJWLAOPSA-N 481.614 5.326 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1ccsc1 1431759 IHHBJHCBONLPSG-QGZVFWFLSA-N 450.629 6.114 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(Cl)c(Cl)cc2NS(=O)(=O)c2ccccc2)c1 1717316 POSRHXIHGXFFEK-SSDVNMTOSA-N 466.302 5.159 30 40 JKEB O=C(Oc1ccc2oc3c(c2c1/C=N/c1ccccc1)CCCC3)c1ccc(-c2ccccc2)cc1 1759572 JFFDAJMOAKVLOG-QNKGDIEWSA-N 471.556 7.948 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 2165071 PZQDDUKDXQPKBU-OYKKKHCWSA-N 490.968 6.430 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1Cl 2772129 UPHSNEKDYHGIRW-WXTAPIANSA-N 496.003 5.672 30 40 JKEB N#Cc1ccc(/C=C(/Cl)c2cccc(/C(Cl)=C\c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 4701192 BKAYJXRACNGPAY-XHQRYOPUSA-N 491.290 6.720 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(Cl)cc3)c2C#N)cc1 6246501 SPAYKACCVYAGEB-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1 8426376 YSRUYOUESBGGCU-UHFFFAOYSA-N 470.683 5.793 30 40 JKEB CCCCN(C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 8430788 IPZJMNOCGXFENG-FZNBYNMYSA-N 469.423 5.393 30 40 JKEB aggregator COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)cc3)c2C#N)cc1 8442326 IDGZGBATLMKWOX-UHFFFAOYSA-N 465.578 6.335 30 40 JKEB CSC1=N/C(=N\c2cccc(C(F)(F)F)c2)C2(CCCCC2)N1c1ccccc1Cl 8763989 NXMJLDOOXXYLQJ-DIBXZPPDSA-N 451.945 7.331 30 40 JKEB N#CC(C#N)[C@@H](C1=C(O)[C@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O)c1ccc(Cl)cc1 8934473 JHLGZEJHQPOMRM-HJOGWXRNSA-N 482.992 6.419 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccccc3)sc2c1 8996626 DRUFIBHZBCFXSY-QHCPKHFHSA-N 470.550 5.650 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 9425033 RQEMZMFPLIKWHF-HSZRJFAPSA-N 480.517 5.101 30 40 JKEB C(=N/Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)\c1ccc(OCc2ccccc2)cc1 9720862 HZDDQBOQHSQMHC-TWKHWXDSSA-N 461.590 7.502 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994526 YWDXNCWLOUQFNA-HHHXNRCGSA-N 496.607 6.031 30 40 JKEB Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nc(-c2ccncc2)nc2ccccc12 12624915 ZDFFSUXDXVVPEV-AJBULDERSA-N 488.599 5.622 30 40 JKEB COc1ccc(CCN2Cc3cc4cc(C)c(C)cc4nc3S/C2=N/C[C@H]2CCCO2)cc1OC 13562189 KKJUITYKCMEZAD-IFQZSBTPSA-N 491.657 5.554 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)ccc1O 13568622 WLGGCACNUICCEE-SOKVYYICSA-N 460.961 6.424 30 40 JKEB C[C@H]1CCCN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)C1 13681775 QFVXMVUGSDWAHF-YTWQSXOVSA-N 468.347 5.749 30 40 JKEB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl 14276455 CWKLAQALAWEIMR-AWEZNQCLSA-N 476.067 5.950 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)NC1CCCC1 14357945 PJKDJJDIESBXBO-LJQANCHMSA-N 462.619 5.250 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C/c4ccc(-c5cc([N+](=O)[O-])ccc5C)o4)ccc3O)nc2c1 14920715 UQQKEEUVRVFVKE-MZJWZYIUSA-N 453.454 6.736 30 40 JKEB CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)c1 16637008 YWJCPCGYHGYXLA-JFLMPSFJSA-N 485.809 6.888 30 40 JKEB CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCN(c3ccc(F)cc3)CC2)n1 19820397 BTADENVNYVYBMF-UHFFFAOYSA-N 461.610 5.500 30 40 JKEB COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19848683 FLMUQYVKSWQFCH-DEOSSOPVSA-N 496.003 5.444 30 40 JKEB CCOc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 21722940 AVMCLEJBKGXLJV-RUZDIDTESA-N 459.571 6.359 30 40 JKEB Clc1cc(Cl)c(N/N=C/c2sc(N3CCCCC3)nc2-c2cccs2)nc1Cl 25422811 NKUHSAUYXQBRJK-LSHDLFTRSA-N 472.854 6.663 30 40 JKEB Cc1c(Cl)cccc1NCc1n[n+](CC(=O)c2ccc(Br)cc2)c2n1CCCCC2 27525260 SQUWLDCVQDOTTA-UHFFFAOYSA-N 488.837 5.116 30 40 JKEB CCOc1cc(/C=N/c2ccc3ccccc3c2)ccc1OC(=O)c1sc2ccccc2c1Cl 100224447 QEWCEZZJBHQIIE-OCSSWDANSA-N 485.992 8.076 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2O)S/C1=N/c1ccc(OCC)cc1 100259695 RVHQYCPUBGWPPH-USFSGSQCSA-N 495.826 6.221 30 40 JKEB CCOCCN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)S/C1=N/c1ccccc1 100290452 ARIFYVGGXMUNJH-QNARCQNLSA-N 470.392 5.571 30 40 JKEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3cccc(C)c3)S/C2=N\c2ccc(F)cc2)cc1 100356990 QYZUNFVCIYQYIE-FJOMVMCCSA-N 491.588 5.346 30 40 JKEB O=C(/N=C1\c2ccccc2CN1c1ccc(Oc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 102923657 BQAWPKXNHWLXOB-NWBJSICCSA-N 480.567 7.753 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 102932219 BWBQAFRJLJEDDB-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccc(C)c(C)c1 102961051 BMQARCXFQCOEHL-WOLPYFHWSA-N 467.635 5.307 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 230001468 LNXYVRKONSXUKZ-OCJQLBAASA-N 498.701 6.407 30 40 JKEB biogenic C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O 245241896 SUURMYYZEKZULM-VGFXYKDPSA-N 462.552 6.551 30 40 JKEB O=C(/C=C/c1cc(Br)cc(Br)c1OCc1ccccc1)c1ccccc1 408621404 MAXUHJGITVSTTJ-VAWYXSNFSA-N 472.176 6.687 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(-c3ccc(C(=O)O)c(Cl)c3)o1)Nc1ccc3ccccc3c12 408815038 SYKWFZUTMORHKO-HHHXNRCGSA-N 469.924 7.125 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)cc2)S/C1=N\c1c(C)cccc1C 408905666 CBGCJUQXXSXRGW-IKFAVLQYSA-N 484.665 7.432 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1c(C)cccc1C 408909783 IEKYPTKNEPGSGB-IKMQVZDESA-N 461.543 6.404 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1Cl 408916929 IXQNNLVYASEQPD-QFVKKHJYSA-N 483.376 6.403 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccc(F)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408933200 IJLMMSZKPHVTDU-BUNZEZOSSA-N 462.502 5.337 30 40 JKEB Cc1cc(C)cc(COc2ccc3ccccc3c2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 408942394 QPCQXEDPBNUXCB-DICXZTSXSA-N 470.485 6.298 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1Br 408943075 RNVIWGCJJDXVHS-UQIUYHSWSA-N 473.414 7.425 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408945263 NPXFRPYDLBKUBN-JMIUGGIZSA-N 469.925 5.476 30 40 JKEB CCOc1ccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)c(OCC)c1 409162484 VSUFLFVVVZXBRV-BIZUNTBRSA-N 496.563 7.050 30 40 JKEB CCc1ccc(/N=C/c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)cc1 409212585 QUEHYDRDGPEBGG-CVKSISIWSA-N 485.365 6.500 30 40 JKEB N#Cc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409282201 MTFFDRZAPHIJNF-UHFFFAOYSA-N 469.298 5.326 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC#N 409301842 BKVFBIBRAAHQPB-UHFFFAOYSA-N 490.519 5.331 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409359320 IRVVQPVNHKCAGU-UHFFFAOYSA-N 452.649 5.752 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409366652 UBTHJAXMQVBJQT-MRXNPFEDSA-N 499.434 5.001 30 40 JKEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1I 409391232 IDFDNLXYSJLBBI-UHFFFAOYSA-N 453.279 5.161 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC#N)cc1 409400745 ARKPMQOZPNQXTG-UHFFFAOYSA-N 473.536 5.256 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 409404690 LSMIBHSBKNINOY-UHFFFAOYSA-N 463.493 5.382 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)c(OC)c1 1531150775 OKIOPKYJGJQPDY-PVLQNKMRSA-N 472.383 5.180 30 40 JKEB COc1ccc(-c2nc3ccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)cc3o2)cc1 1433893 TVZPNWFHPQBHQX-FSJBWODESA-N 452.264 5.925 30 40 JKEB CCOc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 1438200 SCPMDXUGAGCOIG-ACSYHNTCSA-N 470.569 6.082 30 40 JKEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 2092476 AIWVSGHQBSPAEQ-DSTPSKMHSA-N 455.627 6.958 30 40 JKEB N#Cc1c(NS(=O)(=O)c2ccc(Cl)cc2)n(C2CCCCC2)c2nc3ccccc3nc12 2308271 HSGICGUQKVVAGM-UHFFFAOYSA-N 465.966 5.416 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(OC)c(C)c3)C(=O)N2c2ccc(CC)cc2)cc1 2745235 XPSHOBWDGQFYGH-BGTPXQLESA-N 456.611 6.937 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1Cl 4109144 LOLPTBHSEOTSLE-NPGCFZLRSA-N 480.014 6.533 30 40 JKEB C=CCN1C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N\N=C/c1ccc(N(C)C)cc1 6142068 FHOYKDGPTFBACT-PDNFKXPDSA-N 461.418 5.122 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 8894333 QKQNHLQTBLJEOR-QHCPKHFHSA-N 488.565 6.023 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 8914987 RXXRDYYLOCSTBN-HXUWFJFHSA-N 473.312 5.390 30 40 JKEB COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1OC 9130337 YQVIGXSXDHPUDU-AREMUKBSSA-N 478.589 5.511 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 9241604 KEEFSIPEWKKFIY-NRFANRHFSA-N 492.578 5.466 30 40 JKEB COc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)s2)cc1 9983455 MRNFYLNKXKFBBI-UHFFFAOYSA-N 471.633 5.223 30 40 JKEB CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 12349912 DVLLZHNLKTVYJU-HMILPKGGSA-N 488.653 6.570 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccccc4Cl)C3=O)n2)cc1 13573910 DYALFMJADJSTNS-BYNJWEBRSA-N 487.972 5.691 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)cc1 13898056 JDUSBUBLJVUKFR-AOKXBXCXSA-N 488.053 6.198 30 40 JKEB C=CCOc1c(Br)cc(/C=N/Nc2ccc(Br)cc2)cc1OCC 13914658 BCGYSTRIUWFGOU-CIAFOILYSA-N 454.162 5.621 30 40 JKEB Cc1ccc(-c2cs/c(=N/N=C3/CSC(=O)N3Cc3ccccc3)n2-c2cccc(C)c2)cc1 17140965 JETWADCDQNZJRZ-HIXBMYMESA-N 484.650 6.406 30 40 JKEB CCc1ccc([C@H]2N=C(Nc3nc4ccccc4s3)NC(C)=C2C(=O)c2ccccc2)cc1 19921290 NWSIVZRSTZOAEN-XMMPIXPASA-N 452.583 6.128 30 40 JKEB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C(\C)c5ccccc5)nc4c32)cc1 20160071 BTBFHJDMTOVIAX-VURDCNJBSA-N 493.523 5.065 30 40 JKEB CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 20392057 QNSWTGSPOVJECO-UHFFFAOYSA-N 478.596 5.914 30 40 JKEB COC(=O)c1ccccc1/N=C/c1ccc(OCc2nc(Cl)c3c4c(sc3n2)CCCC4)cc1 28219501 NHXLHTGEWHHUAT-CCVNUDIWSA-N 492.000 6.340 30 40 JKEB O=C(Cn1cc(/C=C2\S/C(=N\C3CCCC3)N(C3CCCC3)C2=O)c2ccccc21)N1CCCC1 33293995 PMXUWSXABTWVMY-HZPABMAHSA-N 490.673 5.421 30 40 JKEB CCCCC(=O)Nc1cccc(/N=C/c2c(O)c(OC)cc(Br)c2Br)c1 38179873 XZBFJWATULXROS-SSDVNMTOSA-N 484.188 5.805 30 40 JKEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1 58223108 TVJSSHXJQVALLQ-UHFFFAOYSA-N 470.552 5.036 30 40 JKEB C=CCS[C@]1(Br)NC(C)(C)C[C@@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)N1 96834719 LBLNKOBDGQOXLL-YMPZKCBVSA-N 475.452 5.398 30 40 JKEB Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1C(=O)/C=C/c1cc(Cl)ccc1Cl 97165280 TZQLHUOXSLZPLB-MDWZMJQESA-N 452.768 8.067 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@@H]1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N 100006203 IEXJNNDNKAKNEW-SFTDATJTSA-N 480.380 5.903 30 40 JKEB CCN1/C(=C2/S/C(=N\CCc3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100202107 FIJSXYLWKRHGCJ-BZUZNSEFSA-N 485.678 6.205 30 40 JKEB COc1cc2c(cc1OC)-c1cc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)c(C#N)c(=N)n1CC2 101356978 YAQJXEYNGBGCPS-UHFFFAOYSA-N 492.362 6.313 30 40 JKEB Cc1cc(/N=C/c2cc(Br)cc(Br)c2O)ccc1NC(=O)c1ccco1 102413403 QHVIRTWBOJFUGE-LSHDLFTRSA-N 478.140 5.822 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102929218 VZPPQYFQXZVONH-KQAPWQHSSA-N 498.604 6.247 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)ccc1Cl 103012929 BZNQGBRMSYDCSK-OZQHCQBDSA-N 491.028 5.415 30 40 JKEB CCOC(=O)CN1C(=S)N(c2ccc(C)cc2)C(=N\c2ccc(C)cc2)/C1=N/c1ccc(C)cc1 104234497 DGILOWCYHHMIJH-MIFGFRIJSA-N 484.625 6.042 30 40 JKEB Cc1ccc(/N=C2\O[C@](c3ccc(C)cc3)(C(F)(F)F)NC(=S)N2c2ccc(C)cc2)cc1 105919322 RRLMFKCQTMZZPP-DJZNWEJSSA-N 469.532 6.426 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 107613011 IUYXDZBWQVNNTA-RCCKNPSSSA-N 499.007 6.063 30 40 JKEB CC[C@@H](C(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)c1ccccc1 118917027 BBFUBDKKYGQLFX-XOPQWMTMSA-N 474.641 6.359 30 40 JKEB O=C1/C(=N\Nc2cc(Cl)cc(Cl)c2)c2cc(Br)ccc2N1C1CSC1 223761225 QPJNEDLIVKDNJO-JWGURIENSA-N 457.180 5.034 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1 408531808 RKIIBIVEWHKTPN-MTJSOVHGSA-N 499.375 6.162 30 40 JKEB Fc1ccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCCCC4)[nH]3)o2)c(F)c1 408600207 AHUZHZGMWKOAMH-LQKURTRISA-N 475.503 5.012 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 408602865 DBCFGXMBABHIOV-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB C=CCn1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)c2ccccc21 408634755 TYWFBVCASDVFDY-STZFKDTASA-N 464.978 5.977 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(C)c2)c1 408656555 FNRNKVWXWQOPNF-UHFFFAOYSA-N 466.622 6.650 30 40 JKEB CCn1c(N/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)nc2ccccc21 408692460 MZGGOYRRHRPJQU-STBIYBPSSA-N 499.412 6.997 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3C)c2-c2ccccc2)cc1 408729308 AVVAWTCWAHZMDM-STKMKYKTSA-N 470.572 7.657 30 40 JKEB O=C(NCc1ccc(/C=N/c2cccc(Br)c2)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408782623 XNYZCENKHHCMQR-YSURURNPSA-N 495.160 5.354 30 40 JKEB CCc1ccc(-n2c(C)cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)c3ccccc34)c2C)cc1 408794505 SLTZZGNBHZJHHB-VWLOTQADSA-N 452.554 5.398 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(C)cc2)c(Cl)c1 408841476 HEKUDAHXTPRFPP-SANMLTNESA-N 499.994 6.359 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccccc1OCc1ccc(Br)cc1 408857560 KUNKLDJZUAJNES-BKUYFWCQSA-N 483.362 6.059 30 40 JKEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1Cl 408868210 MZCXZMZCQXAXRS-UHFFFAOYSA-N 474.969 5.653 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccccc1 408869618 QDKMUQXSTJUPEI-OVBYZCJRSA-N 487.581 7.038 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1OC 408907893 QAGXRDPWHIQUJQ-NYDMIJARSA-N 470.594 6.625 30 40 JKEB Cc1cc(/N=C\c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)ccc1I 408968003 TYKCFMIMHFVZRQ-YSMPRRRNSA-N 470.398 7.055 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\c1ccc(Br)c(Cl)c1 409010134 JSJFBWJWRHHKIH-DOBJMIJASA-N 481.799 5.744 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CCCCCC3)c1 409012532 IQIDOAMSASQVHR-RDRPBHBLSA-N 459.659 7.093 30 40 JKEB O=C1/C(=C/c2cccn2-c2ccc(O)cc2)SC(=Nc2ccccc2)N1Cc1cccnc1 409023821 QYNVLCDNFMOCFO-VYYDMKJGSA-N 452.539 5.382 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc(Cl)c1O 409093381 ZIUKLLKKVKAOBP-LAWDAALWSA-N 497.060 7.270 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(OCC)c1OC 409203140 WKLDQVRTOZJBSO-XDHOZWIPSA-N 490.444 5.991 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1cccc2ccccc12 409211825 ORHRTWVPNNENQN-MUFRIFMGSA-N 474.398 7.557 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409216348 KCTACHOTKOZCMI-CCVNUDIWSA-N 471.384 6.777 30 40 JKEB CCOC(=O)Cn1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c2ccccc21 409236269 FZCNEFZOZOVHIX-RGVLZGJSSA-N 453.951 5.058 30 40 JKEB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409275741 WJPWWRLMOXNHLE-UVHMKAGCSA-N 498.648 6.661 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2)cc1C(C)C 409281403 MHYOHRRQSMMYLI-UHFFFAOYSA-N 454.574 5.452 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1O 409317915 SQSVKYNEQRLRSW-UHFFFAOYSA-N 490.785 5.457 30 40 JKEB CCCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O 605708495 KIXWKGKZSPFKJN-JUOHINQYSA-N 467.718 5.210 30 40 JKEB Cc1ccc(/N=C(\c2ccccc2)N(C(=Nc2ccccc2C)c2ccccc2)c2ccc(C)cc2)cc1 1543258953 GNXOTDRLALYIRP-HHTLYKBMSA-N 493.654 8.975 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(OC)cc2)O[C@H]1c1cccc(C(=O)O)c1 2037879682 LEPFPMVTDLSINJ-NFGXINMFSA-N 462.973 7.226 30 40 JKEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Br)s2)C2=C(CC(C)(C)CC2=O)N1 689030 ABNRVJKBCAEBES-FQEVSTJZSA-N 472.408 5.148 30 40 JKEB N#Cc1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)Cl)n3n2)sc2c1CCCCC2 720211 BAMXBFLPNULUET-UHFFFAOYSA-N 487.919 5.732 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1OC 1077530 HHDCFKXDXPHTSW-SOKVYYICSA-N 460.961 6.337 30 40 JKEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 2069401 SPYULRYHFYKXJW-MHZLTWQESA-N 487.596 5.607 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C1=O 2080468 DZACZPQJARILJO-BUVRLJJBSA-N 476.985 5.996 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 2190961 DBWZWWGEUUDLBT-UZUQRXQVSA-N 471.619 5.545 30 40 JKEB N#Cc1c(NC(=O)CO/N=C/c2ccccc2Cl)oc(-c2ccccc2)c1-c1ccccc1 2955797 QUVYVLCROGWAAM-MUFRIFMGSA-N 455.901 6.128 30 40 JKEB N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc23)c1 3228988 GICVSYWEZORPMJ-UHFFFAOYSA-N 473.435 5.170 30 40 JKEB CCOC(=O)c1c(/N=C/C(Br)=C/c2ccccc2)sc2c1CC(C)(C)NC2(C)C 3238415 ZBDBNXDJMWZDMO-IJAYVWAESA-N 475.452 6.223 30 40 JKEB CCOC(=O)N=C1C(c2ccccc2)(c2ccccc2)S(=O)(=O)C1(c1ccccc1)c1ccccc1 4265418 ZKBRFYBIQQUJJE-UHFFFAOYSA-N 495.600 5.900 30 40 JKEB biogenic O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(-c2ccccc2Cl)o1 8820928 UGQXRSYLANDYRG-WOJGMQOQSA-N 459.752 6.254 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1 9113162 ZPYISZRPIDKTHQ-YDZHTSKRSA-N 456.296 5.391 30 40 JKEB CCCC(NNc1nc2ccccc2c2ccccc12)=C1C(=O)CC(C[C@@H](C)SCC)CC1=O 9144778 YMRGYBFIBZJSRV-MRTLOADZSA-N 475.658 6.439 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9353183 GCXQJQQGMAQAAP-WINIVTDRSA-N 483.564 5.577 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9379980 CPPUEPINZYKSJJ-NRFANRHFSA-N 471.494 5.296 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(Cl)cc2)cc1 9380709 MDAUSRNBPHGCTC-OAQYLSRUSA-N 487.861 6.150 30 40 JKEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N/Nc1ccccc1Br 9425680 GBGFUAJGXYRTGU-HKOYGPOVSA-N 454.353 5.072 30 40 JKEB Cc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)nc2-c2ccc(C)cc2)cc1 9428977 PRFDWJQOSCXBRP-UHFFFAOYSA-N 457.584 5.486 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(N(C)C)cc2)OCO4)cc1OC 12349926 POEYYSJSIXTKSW-ADXZGYQBSA-N 498.579 5.457 30 40 JKEB CCOc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 12861940 KPBWZSPPNKJWGO-NDEPHWFRSA-N 485.584 5.933 30 40 JKEB COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 13080648 ZDERFNIMTSFBCI-QFIPXVFZSA-N 497.389 5.078 30 40 JKEB CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 13689087 KTOJBESKUWHFCH-PUOGRZEHSA-N 484.380 5.599 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1C 24080864 BQYXTLCUSFSTTC-MHZLTWQESA-N 492.660 5.827 30 40 JKEB CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4c(ccc5ccccc45)C=C[C@@H]3C2(C#N)C#N)cc1 36006134 DQMOZHQHUDFWDX-XQKNLLDYSA-N 495.582 6.523 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)c3)nc2c1 38180015 MNVBKOUDXAOLJP-JUCPORTRSA-N 494.345 7.135 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(F)c1 59102824 QUZGSIPJHDETOP-MHZLTWQESA-N 495.635 7.334 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(OCc4ccccc4)cc3)sc2-c2ccccc2)cc1 59484317 PWVNFNIDAKMUKD-AJBULDERSA-N 475.617 7.811 30 40 JKEB CCOC(=O)c1ccc(/N=C(\C)c2c(-c3ccccc3)nn(-c3nc4ccccc4s3)c2O)cc1 95483831 BYBFDTSJIHTMQI-OGLMXYFKSA-N 482.565 6.172 30 40 JKEB CCCCCCCCCCCCn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 97954394 MAAOYGBPLYJOST-VWLOTQADSA-N 459.678 7.786 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(OC)cc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201702 RZVMYSOYBSCLPF-SCMILFJUSA-N 473.623 6.572 30 40 JKEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 100822203 PGWDVCRSMGOUCN-COOPMVRXSA-N 460.555 5.189 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)C(=O)N2C)cc1 101513558 JCQHLHOCKCBCTB-HYXNHMAPSA-N 469.585 6.679 30 40 JKEB CCCCCCCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 102562079 BNXYJNTWWQTIJX-UHFFFAOYSA-N 468.863 7.140 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 102857088 CNZYHNZFJCYFSU-MOBKVPTQSA-N 490.968 5.975 30 40 JKEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102891527 VNWUOLBHFDUFTF-ZHHPLPSFSA-N 496.346 5.387 30 40 JKEB Clc1c(Cl)c(/C=N/N=C/c2ccco2)c(Cl)c(Cl)c1/C=N\N=C/c1ccco1 104098863 WKTXZKFKUSWSFE-MTMYWQEUSA-N 456.116 6.392 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=N\OCC(=O)Nc2ccc(C)cc2)cc1 107661822 QIVBNDVINBBFGX-WGARJPEWSA-N 467.363 5.634 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=N\OCC(=O)Nc2ccccc2)cc1 108081240 VWFWGGUHZCXVJH-QFEZKATASA-N 453.336 5.326 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]34O[C@@]23CC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@]24C)C1(C)C 118936329 OTZBAICASWHSOB-JGGAWEBZSA-N 486.781 8.341 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=C3\S/C(=N\c4ccc(Cl)cc4)NC3=O)cc21 223510499 QWWKTKCDQVALAJ-QRVIBDJDSA-N 466.050 6.950 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260565207 HHFBLJVZUDCDJY-BOECZEDPSA-N 468.066 7.076 30 40 JKEB O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1)c1ccccc1 408618132 CEHCKGMZOQXAPS-XYOKQWHBSA-N 472.176 6.687 30 40 JKEB CCn1c(N/N=C/c2c(C)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)nc2ccccc21 408691978 AJBUSCRHLMBWRL-WKULSOCRSA-N 476.411 7.120 30 40 JKEB COc1ccc(-c2ccc(/C=N/Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)c([N+](=O)[O-])c1 408735847 XIOGOPKFZZEFOR-OAHLVZFQSA-N 477.292 5.885 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)cc1 408768470 WXFTVTZSTKSYCZ-FMFFXOCNSA-N 480.652 7.489 30 40 JKEB CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N/N2C(=O)c3ccccc3C2=O)c1Cl 408810854 LKNHTEVEGURTKQ-OPEKNORGSA-N 472.284 5.137 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408849195 VPAWYZTVCPXCDB-UUYOSTAYSA-N 476.602 5.937 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2c2ccc(C)cc2)cc1 408913661 RBPGINZVPDUCKG-DDOPLPCHSA-N 463.946 6.674 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccccc3OC)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408931605 NUVZCOAAZRZJLP-WTTGCPTKSA-N 474.538 5.206 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl)Nc1ccc(F)cc1 408932120 UGYCMPCDESXCDN-LQKURTRISA-N 467.928 5.084 30 40 JKEB Cc1cccc(C)c1N=C1S/C(=C\c2cc(Br)c(Br)o2)C(=O)N1C 408955467 XIRVBTDWPLWADW-FWAMYBDSSA-N 470.186 5.655 30 40 JKEB CC(C)Oc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Br 408964933 IPFNOBHHHVAXHM-CXUHLZMHSA-N 486.218 6.435 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccc(N(C)C)cc1 409013951 OBGQAZYSXCFVON-DMEHKQLVSA-N 495.446 5.930 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1Cl 409041828 JZQRBARMFNVTQT-UYRXBGFRSA-N 461.370 5.009 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O 409053967 FDCYTODZMHREBG-ATVHPVEESA-N 492.380 5.254 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409064001 BDLYFIFFTJJMGH-PXLXIMEGSA-N 469.990 6.269 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(=O)Nc2ccc(Cl)cc2)C1 409081083 MZCZRHRWRVMPAG-UAMLYTHZSA-N 490.072 8.037 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(Cc4cccc(Cl)c4)c4ccccc34)c2C#N)C1 409090689 NJCNTRWMNJMZLL-KBSCCBJKSA-N 486.084 8.178 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409109516 GNNUWLVLATZNEX-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cc(C)n(C3CCCC3)c2C)C1=O 409146821 LHRRSRUHJKXOJU-STZFKDTASA-N 471.022 6.417 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)cc2)cc1 409157197 UOPHKGHCISZCAP-ZVHZXABRSA-N 483.549 5.121 30 40 JKEB O=C1CN(Cc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)N1/N=C/c1ccc(Cl)c(Cl)c1 409185945 SYWWCVGRWDMPAK-QWMPUUBNSA-N 493.221 6.677 30 40 JKEB Cc1ccc(COc2c(Br)cc(/C=N/c3ccccc3)cc2Br)cc1 409208761 DDJBAIRRUYSMBU-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)S/C1=N/c1ccc(F)cc1 409230532 ZDXBQISFQYEDCG-VCICBFQVSA-N 477.517 5.937 30 40 JKEB C#CCn1c(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409278332 CZMMWODFROTGQI-UHFFFAOYSA-N 484.481 5.861 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289789 IEBIIPVMTNJUGQ-INIZCTEOSA-N 482.968 6.065 30 40 JKEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 409364185 VSYBFZAIIVHLGM-UHFFFAOYSA-N 477.351 5.603 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409365123 YUZSCHNADKHZJQ-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N/c3ccc(Oc4ccccc4Cl)cc3)c2)cc1C 409382029 KRDNNCKIAWSICB-FDAWAROLSA-N 484.983 7.517 30 40 JKEB C#CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531099917 JULASTJWAKEWPA-MXAYSNPKSA-N 472.770 5.004 30 40 JKEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(OCc2ccccc2)cc1 702474 HWJZMVZXKXXKPV-OAQYLSRUSA-N 459.571 5.025 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)c1 1009885 FASGELQLOILIAG-SANMLTNESA-N 480.564 5.368 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1 2165693 QTOHODYZEKWKHQ-MFKUBSTISA-N 452.304 5.596 30 40 JKEB Cc1ccc([C@@H]2C(/C=N/CCc3c[nH]c4ccccc34)=C(c3ccccc3)Oc3ccccc32)cc1 2293883 ZPRDEGOHTDXJIY-UDRUIPQISA-N 468.600 7.725 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)cc1)c1ccccc1Cl 3030293 DFLIVVOMPCFAKX-MUFRIFMGSA-N 484.964 7.292 30 40 JKEB C=CCn1c(SCc2ccccc2)nnc1-c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O 3052109 JVOOPMRAZKGFLJ-UHFFFAOYSA-N 483.424 5.940 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1O 3162569 USNZVSYHCBXIAP-AUEPDCJTSA-N 456.227 5.761 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)nnc12 3311315 XVUYHSQYOSTBCR-VWLOTQADSA-N 480.593 5.563 30 40 JKEB Cc1c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)oc2ccc(Br)cc12 3318288 SJQRYSKFAJSVJI-UHFFFAOYSA-N 473.348 5.111 30 40 JKEB CCCCCCCCN1C(=O)/C(=C\Nc2ccc([N+](=O)[O-])cc2C)C(=O)N(CCCC)C1=O 8431311 YUBKFLNPETZZKL-JZJYNLBNSA-N 458.559 5.150 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N 8686661 BJZOVPLVGKMJJW-QPTUXGOLSA-N 467.708 5.736 30 40 JKEB COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/c3ccc(OC)cc3)C(C)(C)Nc3ccccc32)S1 8934281 VTCYOKGNLMCSRR-QLYXXIJNSA-N 496.610 5.378 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 8994402 IKDWRBVICZIYRH-HHHXNRCGSA-N 492.616 6.046 30 40 JKEB biogenic CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 9198306 ZCZXOJMUXJDBGO-CLYVBNDRSA-N 477.391 6.914 30 40 JKEB biogenic O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 9264359 KCSYPUBIUTYNQG-CLYVBNDRSA-N 484.939 6.740 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C 9271558 UJWZGLKEPRSCEB-IBGZPJMESA-N 494.569 5.302 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1Cl 9296051 OHDILWIVRRDDSM-LGJNPRDNSA-N 485.396 6.384 30 40 JKEB Cc1cc(OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)c(C(C)C)cc1Cl 9354857 WIYVEPSNKWJCPK-UHFFFAOYSA-N 460.043 5.882 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1 9359711 CNEOYMPWWVXTKA-QHCPKHFHSA-N 471.981 5.298 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(OC)c(Br)c2)nnc1C1CCCCC1 9456859 DMWKYTIGCUESRO-UHFFFAOYSA-N 450.402 5.258 30 40 JKEB CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1 9470671 ANBIYYSXDWCVHD-MUFRIFMGSA-N 464.529 5.008 30 40 JKEB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccccc1Cl 12564616 KVLGHEQKJFGEAZ-XMMPIXPASA-N 462.933 5.438 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 13881366 MKWBKTNNYMUMAJ-OATDGWNUSA-N 451.567 5.209 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(OC)c1OC 13923846 PQLXSVHOAKDYQW-VKGTZQKMSA-N 470.569 6.000 30 40 JKEB C=CCN(C(=O)CSc1nnc(C2CC2)o1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 14190164 BMYJQMAGRDEQND-UHFFFAOYSA-N 467.403 5.689 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C\c2ccc(C)o2)sc2c1CC[C@H](C(C)(C)C)C2 15945858 MKTWKIQSUIJGAV-IZGWQLHLSA-N 450.604 6.812 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)ccc1OCc1ccccc1 16136716 XFKUSFBRRBBNLC-XIOXGIFKSA-N 493.563 5.971 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 16161838 FWADZOVDEAKITJ-QFXXMJIKSA-N 489.435 5.575 30 40 JKEB CSc1ccc([C+](c2ccc(N3CCOCC3)s2)c2ccc(N3CCOCC3)s2)s1 16248779 HXXOGONWYNONEO-UHFFFAOYSA-N 477.722 5.285 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 16384582 AYGNNRFAZPQTLD-YSURURNPSA-N 463.681 5.414 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC(F)(F)F)cc1 19831292 UKZIHELSCDNITF-JLTOFOAXSA-N 463.477 5.181 30 40 JKEB CCOc1ccccc1Nc1nnc(SCC2=CC(=O)n3c(nc4ccccc43)[C@@H]2C#N)s1 32818840 SFJBGUXVMTVTIR-OAHLLOKOSA-N 474.571 5.010 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Oc2cccc(Cl)c2)N2c3ccccc3C=C[C@@H]21 34144935 AHTVCUCCYWJVPQ-SDHSZQHLSA-N 451.913 5.347 30 40 JKEB C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21 35361965 GPGLZMVBKWLKIY-YAXUOYDTSA-N 466.750 8.516 30 40 JKEB CC(=O)c1cc(C#N)c(SCc2csc(CC(=O)Nc3cc(C)ccc3C)n2)nc1C 36390516 SJYJJRGVIZBVCI-UHFFFAOYSA-N 450.589 5.011 30 40 JKEB C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O 38192560 RVADBFKZGNOVDI-PELMAWFUSA-N 484.677 6.875 30 40 JKEB in-vitro CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(N)c1[C@H]2c1ccc2c(c1)OCO2 44973601 KHYGPQYSTYETGO-NRFANRHFSA-N 486.597 5.280 30 40 JKEB O=C(/C=C/c1ccc(-c2ccccc2Br)o1)c1ccc(N2CCOCC2)c(F)c1 48231713 XAKAYKJQOBLVED-RMKNXTFCSA-N 456.311 5.581 30 40 JKEB O/C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)=N\c1nc(-c2c[nH]c3ccccc23)cs1 49770901 ZNXSZOVSAJCIBI-OAQYLSRUSA-N 460.559 5.488 30 40 JKEB CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3=O 72330339 HYYIFEJGPOPWTL-POGDCVORSA-N 469.710 7.234 30 40 JKEB FC(F)(F)c1c(Cl)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F 97949839 DFWFZMFBTXMHAX-UHFFFAOYSA-N 452.544 7.434 30 40 JKEB C=CCN1C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(-c2ccccc2)o1 100391618 BVGMTTDKMOZAOS-MHLUDOCZSA-N 484.408 6.316 30 40 JKEB CCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCCCC)cn3)cc2)CC1 100566242 KNAJCTVOMAHVSB-UHFFFAOYSA-N 461.778 10.676 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)cc1OC 101014968 ORKOCJWKQFMWQK-HLUQLMNCSA-N 493.691 6.133 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(I)cc3)[C@H]2c2ccccc2)cc1 102575724 CUPJBVFZVXTRFA-MRJHHRETSA-N 495.316 5.226 30 40 JKEB Cc1cc(/C=N\OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(I)cc1 408593590 QKYIBUVCRZJNBJ-UUYOSTAYSA-N 475.286 5.158 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCC(=O)Nc1ccccc1 408596296 RDLWHBDNGQMCIX-RWPZCVJISA-N 463.921 5.179 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OCc1ccccc1 408736991 FTTVDRQTFFPNGJ-NJZRLIGZSA-N 459.549 6.878 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc2ccccc12 408810500 JHFSSJANSWICJT-USHMODERSA-N 477.585 7.388 30 40 JKEB CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/c5ccccc5)(c5ccccc54)[C@@H]3C2=O)cc1 408822483 MUIHRYNXFYMHHE-LWUKKCIESA-N 498.582 6.039 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 408824423 QERHMBCFUMQMMI-LFVJCYFKSA-N 488.927 5.150 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1Cl 408853970 UQBDGGONONPJDH-LSHDLFTRSA-N 457.176 7.259 30 40 JKEB CC(C)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408855168 CWHKKBRQLQUDEW-WAFKRONBSA-N 498.692 8.057 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(C)C)c3ccccc23)S1 408863523 SMUVSTLAVWPGAE-QRVIBDJDSA-N 450.991 6.728 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC(=O)c4cccc5ccccc45)c3)S2)cc1 408879461 GHXZTVWTPWBGMH-UQQQWYQISA-N 480.545 5.959 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N\c1ccccc1 408905899 GEINDZHVNOBMCM-IGWQSVAHSA-N 458.539 5.515 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(Br)cc3)S/C2=N/c2ccccc2)cc1 408917630 YRGCNAHVEOCDFG-MKIITAJQSA-N 479.399 6.262 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OCC 408918966 RFYBMTPWZNYDPS-UHFFFAOYSA-N 493.688 6.970 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/c1ccc(N2CCCCC2)cc1 408929974 QHOZCQZXTAYXFG-REHDBGDWSA-N 470.436 6.063 30 40 JKEB COCCCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccccc1 408961078 QWUUWVKEJPORDD-VDJURDQESA-N 460.603 5.184 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OCC)c1OCc1ccccc1 409073029 FUUSXTIEQIZJNB-PCLIKHOPSA-N 486.543 5.625 30 40 JKEB O=C1CCCC2=C1C(c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)C1=C(CCCC1=O)O2 409088498 KCJVDHIVNWTZJK-UHFFFAOYSA-N 476.441 5.423 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc(F)c1 409105911 PEPQXADHOUTICG-ORBVJSQLSA-N 453.823 5.927 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(OCC)c1OCc1ccccc1C#N 409111382 AGVJDXULVPLREF-ONUIUJJFSA-N 464.565 6.172 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1cccc(F)c1 409215551 BAKIICXMHNGPBS-ASCZMWPCSA-N 491.028 6.546 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 409220462 AANHKLGQQPJXPR-LPYMAVHISA-N 479.945 6.027 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409288837 JMGCARIIIBAIBO-CQSZACIVSA-N 487.354 5.250 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409358729 GEJGIFNYXBULMH-UHFFFAOYSA-N 496.555 5.786 30 40 JKEB CC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(Cl)cc3)n2)c(C#N)c1C 409385497 MOELRGOJLHKKJE-UHFFFAOYSA-N 456.980 5.280 30 40 JKEB N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3cc(Cl)c4c(c3)OCCCO4)n2)cn1 585294775 KBTIUNYGFVGDNZ-QFIPXVFZSA-N 461.953 5.244 30 40 JKEB COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc(Cl)cc3)c(C(=O)c3cccs3)n1CC2 624409 WCSQGGZYSYQWHJ-UHFFFAOYSA-N 474.969 6.213 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc2ccccc12 703209 GWDSTERLNAOLKV-UZTOHYMASA-N 484.596 5.083 30 40 JKEB COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 1437499 VOAGNIKZDUYOID-KWMCUTETSA-N 486.568 5.701 30 40 JKEB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C#Cc1ccccc1 2288663 AWJKZXUEYAWXSI-UHFFFAOYSA-N 451.547 6.249 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1Cl 3063895 OHAUXBKPCLEXEQ-BRPDVVIDSA-N 493.268 6.120 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(Br)cc3)nc2c1 3102987 UVZWJOPDCCUYSZ-YSURURNPSA-N 462.130 7.020 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1 3222317 FPZYJSKUYHLNDG-WKULSOCRSA-N 481.581 5.080 30 40 JKEB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCCC2 6182314 KTYIWYQNVGSRQC-QGZVFWFLSA-N 474.029 6.222 30 40 JKEB CCCCN(CCCC)c1ccc(/C(=N\[C@H](C)CCCN(CC)CC)c2ccc(N(C)C)cc2)cc1 8615077 QDBUEZCSUNCLAT-KEXYENJCSA-N 492.796 7.507 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(F)cc1 8751446 SQKNKVXNDVECEX-MQPOEVEDSA-N 452.338 5.279 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N+]1(C)CCCC[C@H]1C 9033923 LSPUOZQEYNSVSJ-FLOUPQGYSA-N 456.691 6.683 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9271954 JEKHHZNQLAGHLZ-HXUWFJFHSA-N 473.743 5.820 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9374709 PSHOCFPVHKPJDB-FQEVSTJZSA-N 468.734 5.885 30 40 JKEB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1sccc1C#N 9783335 NHOGMDZJMFKPEV-ZDUSSCGKSA-N 458.012 5.766 30 40 JKEB CCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 9789247 PCXGGSRUWBONHX-HNNXBMFYSA-N 466.636 5.071 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10329967 LVUNMVCNUFNQTD-UHFFFAOYSA-N 470.978 5.123 30 40 JKEB CC1=C(C/C=C(/C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 12503234 MBWXNTAXLNYFJB-LHAFFJIWSA-N 450.707 9.158 30 40 JKEB investigational C=CCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nc2sc3c(c2c1=O)CCCCC3 13134411 DDKMPNCHSFUTCX-CYBMUJFWSA-N 475.039 5.081 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1OC 13567935 WDJJXRTWBOWNIE-KRWDZBQOSA-N 455.938 5.202 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2F)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@@H]21 16034302 OYZJEHJTCBQMOT-RRDYKFRHSA-N 477.583 6.138 30 40 JKEB CCCCCCCCCCCC[N+](C)(C)CCC[N+](C)(C)CCCCCCCCCCCC 43910718 GSFNPCFZKKDGDO-UHFFFAOYSA-N 468.899 9.371 30 40 JKEB COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(C)cc2)c1 44858899 ZZHCGGRKISWKAC-XMMPIXPASA-N 456.546 5.111 30 40 JKEB Cn1c(-c2cccc(NC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)c2)nc2ccccc21 48354486 YMRZFSUGARXBGJ-UHFFFAOYSA-N 492.539 5.215 30 40 JKEB COc1cccc(Cn2c(SCc3cccc(C#N)c3)nc3c(oc4ccccc43)c2=O)c1 67259838 LLSFBBFTTXITNO-UHFFFAOYSA-N 453.523 5.364 30 40 JKEB CCCCCCCCCCCCCCCCn1c(NCc2ccccc2O)nc2ccccc21 97951351 VZOGBJXKLVNTHE-UHFFFAOYSA-N 463.710 8.835 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2)cc1 102573035 KIWNUPNLSHYUNY-MRJHHRETSA-N 453.416 5.340 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102930857 WXOPRGPBFOSOSV-NGAXIMOQSA-N 483.564 5.421 30 40 JKEB CCOC(=O)c1ccc(/N=C2C(=N\c3ccc(C(=O)OCC)cc3)/Sc3nc4ccccc4n3/2)cc1 103711382 YIPAKXVAODDAPV-CELGBUAWSA-N 498.564 5.804 30 40 JKEB CC(C)(C)C1=CC(C(C)(C)C)=C(/C=N/N=C/C2=C(C(C)(C)C)C=C(C(C)(C)C)/C2=N\O)/C1=N/O 103765592 XMIUHMXIWWCXHY-QVTZSLBBSA-N 466.670 7.361 30 40 JKEB COc1cc(/C=C\C2=C(C)C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C)cc(OC)c1OC 104195364 UDIFTLVOIXXUQC-SSUUMSJYSA-N 482.573 5.461 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OC 106715409 HJOXBKSGMQHHFG-ODLFYWEKSA-N 464.370 5.976 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2ccccc2OCc2ccc(Br)cc2)cc1 108066748 GVMOXWHQFDZPDF-QFEZKATASA-N 453.336 5.326 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 109043027 NFUJQERWAGJTPN-UHFFFAOYSA-N 457.010 7.207 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1 255935881 BCIRKWKMBBRVDF-INIZCTEOSA-N 466.632 5.942 30 40 JKEB Clc1ccc(Cl)c(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)c1 408731579 LWTYNIJJEOZIFM-UZWMFBFFSA-N 467.399 8.869 30 40 JKEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)O)cc2s1 408748695 BSKYXLQMRTVUMG-UHFFFAOYSA-N 490.522 5.319 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 408785195 ZNWDLHGDTKMQMM-LQNQUEJISA-N 484.577 6.266 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1cc(C)ccc1C 408906393 BGMCAQDYAFCZRX-WRIATZMJSA-N 461.543 6.404 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc(Cl)c1O 408911568 KCQPOURLQVUUTM-NUVWRXCPSA-N 471.022 6.689 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OC 408927745 XMCLOONIMZQKQT-UHFFFAOYSA-N 455.982 5.737 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccc(C)cc5[C@H]5C=CC[C@@H]54)cc3)cc2)cc1 408945787 XISOCZQDWFKPEN-RRSYIXQNSA-N 484.643 8.460 30 40 JKEB COc1ccc(Br)cc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 408970367 GTVYPWSLVVCFBK-JVWAILMASA-N 497.458 7.181 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2c(OC)ccc3ccc(OC)cc23)C1=O 408997870 OQLWQDNWDAMNGF-JCMHNJIXSA-N 461.539 5.401 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3cc(Cl)ccc3OC(C)C)sc3c2CCCC3)cc1 409019093 YEKIOSPUVXUHKE-RWPZCVJISA-N 467.034 7.379 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1Cl 409052632 IXUJRXJSQRAWEV-PDGQHHTCSA-N 466.317 5.260 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCc1ccccc1 409064882 IQYVILYHIYWGSB-UHFFFAOYSA-N 470.565 6.131 30 40 JKEB Cn1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409084500 MDPRZCJQNDCPEA-UEGXWDRTSA-N 473.642 6.664 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409084967 NNCLDWGYTFEKNJ-JLPGSUDCSA-N 484.508 5.646 30 40 JKEB Fc1ccccc1COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Cl 409099300 KYNNDDZJBITIBL-HIUVJMHLSA-N 458.242 6.571 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OCC)c1OS(=O)(=O)c1ccccc1 409116037 LFNJCGFGFRNCRH-UHFFFAOYSA-N 472.006 6.155 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1ccccc1C#N 409141633 IIXRMZNQYVXQQB-MFKUBSTISA-N 476.598 6.153 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N/c1ccc(OC)cc1 409239502 NUZKSZJGUGNQGC-PHSRYYMBSA-N 489.553 5.806 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccccc2C)C2=C1CCCC2=O 409258341 UQBRDYBWCLVLKJ-UHFFFAOYSA-N 484.596 5.446 30 40 JKEB CC[C@@H](C)Oc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1 409287525 WDTBKYHKTQVKMM-GOSISDBHSA-N 467.525 5.878 30 40 JKEB CC[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409303712 JIKNHXGZHKZLIR-KRWDZBQOSA-N 492.417 6.495 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c([N+](=O)[O-])c1 409313500 CDSVTKKEXHTBDC-LLVKDONJSA-N 493.745 5.125 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409344538 HEMSZBKYTCJXHI-UHFFFAOYSA-N 472.998 5.053 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cc2cc(Cl)ccc2o1 409362917 HGTUKGODKRRAOS-UHFFFAOYSA-N 473.385 6.223 30 40 JKEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409406069 PVOOOYJWHDUDHH-OTLGMJNYSA-N 490.987 5.187 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c(OC)c1 1531303318 NHQZFEGSACCTGR-AFUMVMLFSA-N 472.383 5.180 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCc2ccccc2F)c1 1531332201 MZFZVFWEPPVVCR-RWPZCVJISA-N 494.364 5.712 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)c(C)c2)[C@H](C)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037875603 VZSCUUVZBKDNNG-HOSCZWGSSA-N 487.434 6.664 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)Nc3ccc(F)cc3)c2C#N)cc1 663210 LJFSKEXSZIVDOY-UHFFFAOYSA-N 475.570 6.227 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)Nc2ccccc2)C2=C1CCCC2=O 665776 XMSNSPMSYFLTFD-UHFFFAOYSA-N 490.987 5.401 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(-c2ccccc2)cc1 3019454 YXRMDNNNHCBYNX-SCMILFJUSA-N 455.608 6.514 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(O)cc2O)nc2scc(-c3ccc(C)cc3)c2c1=O 3306343 WQWAFHKFDDWEFC-UHFFFAOYSA-N 464.568 5.006 30 40 JKEB C=CCN1C(=O)[C@@H](Cc2ccc(C)cc2)S/C1=N\N=C\c1ccc(-c2ccc(Cl)cc2)o1 6142109 KTEMNUOTJZSOKR-BQYFSVDLSA-N 463.990 5.971 30 40 JKEB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1c(COc2ccc(Cl)cc2)n(C)c2ccccc21 6177509 LUUGVTDWHHOKCM-UWUFEASWSA-N 470.033 5.702 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(N(CC)CC)cc2OC)C1=O 8438468 YLHCEWYRZNCSGF-KQWNVCNZSA-N 496.629 5.484 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1SCC(=O)c1ccc(Cl)cc1 8448428 FEPNKHMLFYXTAW-UHFFFAOYSA-N 458.945 7.055 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 8921872 CWKGLTMQAPCFIT-ACSYHNTCSA-N 499.567 6.669 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccccc1Cl 8990965 TUFXTEWEQMXXRJ-NKVSQWTQSA-N 469.276 5.695 30 40 JKEB CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc(F)c3)C2)[C@H]1c1ccccc1 9057781 DQBRIMTWTHAEMZ-YKGWIAGDSA-N 468.572 6.772 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC 9370781 DFZLQTUEBVNPIV-HSZRJFAPSA-N 463.917 5.449 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9433793 RDCKCUYMAWZGKJ-IBGZPJMESA-N 462.716 6.018 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O)c1ccccc1 11869168 VHCOIJNRKXHLBM-LMSRTUJASA-N 460.482 5.003 30 40 JKEB biogenic CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)cc1 13286199 MHTCUGDVTYCYPX-JXAXBCJLSA-N 458.052 6.813 30 40 JKEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccccc1 14067470 WDVGEUIWWSJTIF-MRXNPFEDSA-N 465.648 5.297 30 40 JKEB Cc1nn(-c2ccccn2)c2c1[C@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 14361046 RFSACSANUYCYNL-FQEVSTJZSA-N 453.373 6.083 30 40 JKEB N#Cc1c2c(c(N3CCN(Cc4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCCC2 20462305 IMEMEWNAEMXKAR-UHFFFAOYSA-N 455.993 5.214 30 40 JKEB CC(C)(C)C1=CC(=N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)C=C(C(C)(C)C)C1=O 26787114 OVEWZPPWYRVBEU-XLVZBRSZSA-N 462.615 5.791 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)S2)cc1C 59223848 WIEGJWMZQUCOSM-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB CCCCCCCCCSc1nnc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1 95592640 JZKKHHPZGSJMJY-UHFFFAOYSA-N 451.636 7.066 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccccc4F)c3C)C(=O)N=C2S1 97964961 YYBQBKIXGVILKQ-XIFKCTFISA-N 465.598 6.213 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102650685 KITBKYIPNOKTST-FGEDTZIGSA-N 497.591 5.811 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1 102653272 DCCRLASZDYIILK-RRPNLBNLSA-N 484.983 6.826 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(C)C)cc1 102731018 HXGXDFHYGUWZDJ-DFXXOVSGSA-N 499.607 5.766 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1 102798467 IIRYFLSTXNNKQN-WOOAAIBNSA-N 453.951 5.250 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102856846 WXZDJZQHYBJAPZ-MOBKVPTQSA-N 474.513 5.460 30 40 JKEB N#Cc1ccc(N2C(=S)C3(CCCCC3)[C@H](N3CCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 103580505 LFNWCOQQLAXLQK-QAGNUFSESA-N 486.729 6.488 30 40 JKEB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 106759508 LGHCIIOOIHBJDO-XYGWBWBKSA-N 486.549 5.261 30 40 JKEB O=C1/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 226757242 WOVFCFPJRPURHO-BXVZCJGGSA-N 478.423 6.373 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 408594112 SGKCEYPOKSGMKA-ZMOGYAJESA-N 455.308 5.795 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408596650 SLSYLSGZQHDXTJ-MZJWZYIUSA-N 465.893 5.648 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C(\Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408634772 UHPCNLAPZANPRL-BOPFTXTBSA-N 490.766 5.117 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(OCC)c3)S2)cc1 408743171 VAYPKDMZNXQPGJ-UQQQWYQISA-N 474.582 5.955 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(C)c1 408764102 RPSMZKMQJAWIMW-IMRQLAEWSA-N 468.622 6.757 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1cc(C(=O)O)ccc1Cl 408912917 IHPIREWJZGQVMP-VTNSRFBWSA-N 487.043 7.664 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4ccccc4Cl)c4ccccc34)C(=O)N2C)cc1 408915283 ZBMAAQAEJPFRNH-HYXNHMAPSA-N 486.040 7.194 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OCC)c2)C(=O)N1CC 408931675 OTTQPJXQWCCMHY-DLTIJESOSA-N 455.418 5.337 30 40 JKEB COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)S/C1=N\c1ccc(OC)cc1 408933669 JVWNDPZPZAZTRY-DOGKOTLKSA-N 496.032 6.007 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S/C1=N\c1ccc(OC)cc1 408938697 RZAPJBBELFRKQC-SHSCQTOKSA-N 468.962 5.859 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)c1C 408945243 NJJKGFSUDZMEPH-JJFYIABZSA-N 479.989 5.954 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OS(=O)(=O)c1ccc(C)cc1 408952580 KSESFFQUIMUENO-CVKSISIWSA-N 493.610 5.649 30 40 JKEB CCN(CC)c1ccc(/C=N/c2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1 409047437 OPUHDADMOFVKPH-ZMOGYAJESA-N 456.409 6.082 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccccc1 409133841 QSDUXLSMSKHKRX-QAKKNMKTSA-N 481.552 5.420 30 40 JKEB COc1cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 409161266 LUKQBTJUZUSWCD-HSZRJFAPSA-N 478.957 5.610 30 40 JKEB Cc1ccc(/N=C/c2c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc3ccccc23)cc1Cl 409219791 UUJOWYVHEVIUFW-VULFUBBASA-N 461.861 7.161 30 40 JKEB COc1ccc(/C=C/C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1 409280403 JDZCAOZTHMQIAK-QAENOAQDSA-N 467.569 6.060 30 40 JKEB CCOc1cc(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409291400 XKXGZTLROTXWJA-UHFFFAOYSA-N 472.383 5.270 30 40 JKEB C#CCn1c(C)c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409314751 SKCOKIHRKHMNAN-INIZCTEOSA-N 475.390 5.451 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cc(C)c(O)c(C)c3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 409373145 MSPLTHZALVMBHB-FDHMRPASSA-N 497.620 6.346 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409385153 IDBVAFQLUKJEHW-XXZPXNDNSA-N 491.638 5.966 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N\n3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c2C)nc1 1531100040 SSIRTEPSHKGQSX-MUXKCCDJSA-N 492.421 5.450 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1OCc1ccccc1 1531385334 WJSDMAREKCKAOP-RDRPBHBLSA-N 476.492 5.433 30 40 JKEB C=CCC(O)(CC=C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1=C[C@@H]3O 1772572799 LPLLZSOEZAVGBO-CGMWFVBOSA-N 498.792 7.223 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc3c(c2)COC3=O)o1 707274 DDCFRWYKWMPPRP-LJAQVGFWSA-N 475.544 7.080 30 40 JKEB C=C1[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 1462541 TYIQDDGIHOUDFZ-NSOVKSMOSA-N 476.532 6.651 30 40 JKEB C=CCC(CC)(C(=O)Nc1ccc2nc(C)cc(N)c2c1)C(=O)Nc1ccc2nc(C)cc(N)c2c1 1646556 OAVFYNLYOFEESX-UHFFFAOYSA-N 482.588 5.114 30 40 JKEB C(=N/c1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1)\c1ccccc1OCc1ccccc1 3110039 VOMBGQDAEXTKEQ-VJTPSNAYSA-N 496.610 8.346 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2C)c1C 3291464 RDWMKCYIRMMQAF-UHFFFAOYSA-N 481.625 6.303 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2cccc(C)c2)cc1 4088825 RLNNEROJINHOOP-SMTACHQSSA-N 478.042 7.136 30 40 JKEB Cc1cc(C)c(NS(=O)(=O)c2ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc2)c(C)c1 6023448 BXXAVRWFUSAIOG-NDZAJKAJSA-N 484.621 6.742 30 40 JKEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)c1 8425666 GGBFOZZQDQZBSY-OAQYLSRUSA-N 482.761 6.194 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)cc1 8430548 DMOJISMKYCBSGH-CRYYWNKWSA-N 458.945 6.357 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3Cl)c2C#N)cc1 8440193 NJGCJPJIKWKFBD-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB COc1ccc(/C=N/Nc2cc(C)nc(-c3cc(Br)cc(Br)c3O)n2)cc1 8444951 IOCPQYSWWIHAJS-LSHDLFTRSA-N 492.171 5.137 30 40 JKEB O=c1c2oc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c2ncn1/N=C/c1ccccc1 8450668 FPBRWUBAIUJJMH-WCMJOSRZSA-N 476.923 6.407 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@]12CC1=C(O[C@@H]2c2ccccc2)[C@H](C2=CCCCC2)CCC1 8740016 CEWFKTJMXFUPQH-GYHUBDKFSA-N 450.622 8.136 30 40 JKEB biogenic O=C(C[C@@H]1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3cc(F)ccc23)C1=O)Nc1ccccc1 8771380 UTYMOOXYIVCURQ-GLRYEDFWSA-N 492.620 5.511 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 8920373 UHHHOWWWEQCALS-VWLOTQADSA-N 481.434 6.782 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 9122081 DQVZZZJCEOCIGL-NRFANRHFSA-N 460.511 5.298 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 9553610 GYGKXTXVIYSSRY-PIKZIKFNSA-N 454.545 6.382 30 40 JKEB Cc1ccc2sc(-c3ccc(/N=C/c4c(C)c(C#N)c5nc6ccccc6n5c4O)cc3)nc2c1 16348468 GIJRMEPLCJZVNQ-FJEPWZHXSA-N 473.561 6.709 30 40 JKEB CC1(C)N(/N=C\c2ccccc2)[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1/N=C/c1ccccc1 17140158 DZBDYRFRJAFQSJ-FBHHORCSSA-N 458.609 6.891 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)c(OC)c1 22145125 ZQTKZJAFAKBJKW-SLQAJWMNSA-N 462.549 6.210 30 40 JKEB CC(/C=N/N=C1/S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1Cc1ccco1)=C\c1ccccc1 27642529 VFJCFXXWBVFWSN-DQMPSHRTSA-N 470.598 5.907 30 40 JKEB COc1ccc(Nc2nc(N/N=C\C(C)=C\c3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 33752806 MHMTXUQMRRKENU-CMCJBJKRSA-N 496.531 5.777 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 35164503 YUWHJQOSKRXJCR-SANMLTNESA-N 462.634 5.866 30 40 JKEB Cc1csc(C2=C(N)N(C[C@@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CC2=O)n1 43746943 CEPNGHGFYWXADQ-LBNPDIFZSA-N 463.691 5.797 30 40 JKEB N#CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 68568572 QEAXKRXGKLDGIV-UHFFFAOYSA-N 489.581 6.569 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(C)=O)cc3)C2=O)cc1OC 101011265 KMVCLEKCBDDGHF-BWAHOGKJSA-N 497.682 7.043 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3C)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 102144780 KQSNQJOTNKQNIL-ILRPLKKTSA-N 496.032 7.356 30 40 JKEB CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 102870962 FMOHMURIFFIQTM-LBRLCBGXSA-N 492.853 9.082 30 40 JKEB COc1ccc(N2C(N)=C(c3nc4ccccc4s3)C(=O)/C2=N\Nc2ccc(Cl)cc2)cc1 102948883 ACDNCUIGBNAFGI-BYNJWEBRSA-N 475.961 5.101 30 40 JKEB CCCCCCCCCC[N+](C)([O-])CCCCCC[N+](C)([O-])CCCCCCCCCC 104199045 DYMZYOPFVRZFSK-UHFFFAOYSA-N 456.800 8.717 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3ccc(Cl)cc3)S2)cc1 408531572 MHMUODQWADAOEH-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1OCc1ccccc1 408754647 WUZPVJFYXAOKHT-WSDLNYQXSA-N 495.944 5.727 30 40 JKEB COC(=O)c1ccc(Cl)c(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)c1 408782496 JEMKCMJNQIUWCS-WYMPLXKRSA-N 492.744 5.889 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc3ccccc23)cc1 408797613 SCUBVPQJBLHEHH-NDEPHWFRSA-N 487.555 6.160 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccccc1 408907870 PREBJXXIFYPPIK-RVOSABIYSA-N 457.382 7.267 30 40 JKEB CC(C)(C)[C@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)c1ccc(Br)cc1 408922297 OHZVMWYPFLALAM-CQSZACIVSA-N 493.217 5.219 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3F)c(OC)c2)C2=C1CCCC2=O 408926493 UMTNILBVEQNEDP-UHFFFAOYSA-N 489.587 6.237 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccccc1F 408963242 BBOQEPKBJGOBAM-OEAKJJBVSA-N 496.991 6.657 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc(Br)cc3)sc3c2CCCCCC3)c1 409016679 RFLCIJMASBURAK-LQKURTRISA-N 495.486 7.789 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 409054644 ATEFJFABJIEKRJ-MZJWZYIUSA-N 499.423 6.401 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OCC)c1OCC 409080382 NLRKGRLQCFXXLT-GTRXGASASA-N 484.621 7.021 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OCC 409085675 ZNRXYZISVHMCKJ-QOMWVZHYSA-N 464.565 6.213 30 40 JKEB COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(C)cc1 409124484 KQLBXKDIAYRUFG-UHFFFAOYSA-N 479.492 5.075 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1 409188205 XKNVITJPDVVNFM-OGLMXYFKSA-N 461.514 5.680 30 40 JKEB COc1ccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409188290 YJCPUGBESQJRRC-CFRMEGHHSA-N 475.180 6.550 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1F 409211637 NJKAUNLLFSZCFY-UVHMKAGCSA-N 476.773 7.278 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1Cl 409278753 FVBGZPZDVBPPFK-UHFFFAOYSA-N 485.927 5.919 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OC)cc1C(C)C 409280366 BDCMPRZLHPRYCM-UHFFFAOYSA-N 485.584 5.793 30 40 JKEB COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCC#N 409283207 RHVGILNRWSJDPD-UHFFFAOYSA-N 484.899 5.256 30 40 JKEB CCOc1c(Br)cc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409286732 ZQOADEOKXTUFFN-UHFFFAOYSA-N 499.590 5.164 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Cl)c(Cl)c2)cc1C(C)C 409295206 NQWCBNHZMSXGAX-UHFFFAOYSA-N 494.422 7.083 30 40 JKEB C#CCOc1ccc2ccccc2c1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O 409327631 VILMOWRDFWIREW-UHFFFAOYSA-N 488.385 5.549 30 40 JKEB Cc1c(/C=C2/SC(=S)N(c3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1C#N 409338412 JMEXISMMXHLZKL-AFUMVMLFSA-N 483.593 6.415 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409364306 WDYYDQDVXUYOKS-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2cccc3ccccc23)cc1 409402422 HWYDSIWWSODYRY-UHFFFAOYSA-N 481.555 6.678 30 40 JKEB C#CCn1c(C)c(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531285310 QSBUCSWEKPPLSZ-JVWAILMASA-N 475.390 5.280 30 40 JKEB CC(C)(C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531384021 TYSRECONAUFQNA-RWPZCVJISA-N 466.368 6.430 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1 878345 MCVGHIMFJZMDNA-JOCHJYFZSA-N 469.412 6.545 30 40 JKEB N#Cc1cc2cc3c(cc2nc1SCC(=O)N1c2ccccc2CCc2ccccc21)OCO3 1355164 JGJJWRXZLIJWBY-UHFFFAOYSA-N 465.534 5.391 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(Br)cc1O 2125378 IUFHPQZYMPBHMP-LGHZWSLZSA-N 481.371 5.972 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2253334 QDENUOFQGJQXHV-UHFFFAOYSA-N 471.626 5.585 30 40 JKEB CCCCCCCn1c(N)c(S(=O)(=O)c2cc(C)ccc2C)c2nc3ccccc3nc21 2407835 PMDRKAWHXFHDPJ-UHFFFAOYSA-N 450.608 5.587 30 40 JKEB CCc1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 2408379 TVCFEBRGWGZVIY-USHMODERSA-N 461.517 7.202 30 40 JKEB C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nc2scc(-c3ccccc3)c2c1=O 3271200 FMUKXYJQCPXMIJ-UHFFFAOYSA-N 475.639 5.845 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 5918712 RDFDYWZONGASSH-XHCCPWGMSA-N 498.579 5.362 30 40 JKEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1c(COc2ccc(Cl)cc2)n(C)c2ccccc21 6177293 LUUGVTDWHHOKCM-RZTXVSJASA-N 470.033 5.702 30 40 JKEB N#Cc1ccc(OCc2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1 6474862 GQMHHVMWIMPMSZ-UHFFFAOYSA-N 467.381 6.317 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9374196 GXRAPAYCOIWALB-DNOBIOAJSA-N 499.563 5.196 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@@](=O)Cc3ccc(Cl)cc3)n2)cc1 9433965 YUGNAEWWHMWKBQ-JGCGQSQUSA-N 458.970 6.257 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9463643 LIMMJBLHJRCYDY-XHCCPWGMSA-N 498.579 5.362 30 40 JKEB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 9624675 IKDPVIOSESRADE-KRWDZBQOSA-N 485.675 5.340 30 40 JKEB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C2CCCC2)cc1 9963718 KHRZBRDPNHCFHU-UHFFFAOYSA-N 465.648 6.022 30 40 JKEB C=CCc1ccccc1OCCn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 12062172 RZKBNDJMBHZMAK-XMMPIXPASA-N 451.570 5.360 30 40 JKEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3ccc4ccccc4c32)ccc1OCc1ccc(F)cc1 12566957 SDKYPDKUFNEPFI-GDLZYMKVSA-N 479.551 7.131 30 40 JKEB COc1cc(OC)c(/C=C2/S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc1Br 12655207 AKMMUYSJCVBGNN-REZTVBANSA-N 467.772 5.320 30 40 JKEB CN1/C(=C\C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)C(C)(C)c2ccccc21 15910195 DZQPZLHHZCGFRT-JLPGSUDCSA-N 470.598 5.559 30 40 JKEB O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccccn1 15910764 ABCRERKHVGNKGW-FZYNJZOTSA-N 480.347 5.397 30 40 JKEB COc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1Br 16226565 OZJGVVFONIJLJC-CNHKJKLMSA-N 463.951 5.439 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1)c1ccc(Cl)cc1Cl 16428517 DUPHFHCWSSSZHP-YSURURNPSA-N 464.692 6.264 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16741602 LVHAHRVWQQLZFX-OAQYLSRUSA-N 490.512 5.214 30 40 JKEB CCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846237 NKDRALVLPNYEJA-UHFFFAOYSA-N 460.584 5.056 30 40 JKEB C=CCn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1ccc2c(c1)OCO2 20161323 CNWJPXASONABDV-UHFFFAOYSA-N 452.536 5.415 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccccc1 20358805 KAGISAUKIDHKHB-HHHXNRCGSA-N 484.596 5.186 30 40 JKEB O=C1/C(=C/Nc2cccc(C(F)(F)F)c2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21 20575858 XAHNGXOAQSSFMI-WQRHYEAKSA-N 482.480 5.392 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\S/C(=N\c4cccc(Cl)c4C)NC3=O)c2c1 33587507 OGNBGDWVIPDOBD-UCQKPKSFSA-N 466.990 6.491 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1 97951793 HEDORTGNOQMCAU-HHHXNRCGSA-N 455.683 7.761 30 40 JKEB CCCCCCCCCCCCn1c([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21 97954483 VNPDQNYVXPCIOU-DEOSSOPVSA-N 475.677 7.486 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(C(C)C)cc4)c3C)C(=O)N=C2S1 97964971 FZBDOUOOQRKMTA-SUJAKXCHSA-N 489.689 7.197 30 40 JKEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c(Cl)c1 100391099 PGXLKDIIXLAVQV-VAWYXSNFSA-N 499.379 5.546 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(Cl)cc3)c2-c2ccccc2)cc1 100477769 ZOIOBHUPDTWMPB-AJBULDERSA-N 477.951 8.124 30 40 JKEB O=C(Nc1c(Cl)cc(Cl)cc1Cl)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 100545990 PHECZQIOXLGUBC-NSHDSACASA-N 470.502 5.780 30 40 JKEB CCCCCCCc1ccc(C(=O)Oc2ccc(OCCCC)c([N+](=O)[O-])c2[N+](=O)[O-])cc1 101488487 VFHFOVZLDVDWRC-UHFFFAOYSA-N 458.511 6.414 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1 102500660 UHMWXDXZZPKRCO-MRJHHRETSA-N 478.501 5.362 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 102692456 VMJNQVMOGDUMAX-NXLSWJSLSA-N 484.577 5.802 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 102878688 RSNRZQJKGVTMKF-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB COCC/N=c1/scc(-c2cccc(Br)c2)n1/N=C/c1ccc(SC)cc1 103372150 NOZKOLRXMHFLOE-YKMYIHFSSA-N 462.438 5.130 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 408627373 ZTELSVQYMLEYJG-UHFFFAOYSA-N 491.396 5.392 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3c(C)cc(C)cc3C)cc2)S1 408869728 SYMOTAMGJMLGQD-YSMPRRRNSA-N 472.610 6.399 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N/c2ccccc2)N(Cc2ccc(OC)cc2)C1=O 408916649 FPSLGXPUXXIITE-PVDWBYDBSA-N 494.616 7.051 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 408916892 IBRJXTKGTILNJM-JWFYUTLFSA-N 495.387 7.651 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc(OCC)c1O 408918600 MLAIXADIXPDFQF-JXKYSLRESA-N 460.555 5.917 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccccc3OCc3ccccc3)cc1)N2 408942953 RGEOORQPUFFWFK-UNEWNHIMSA-N 470.616 8.151 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(O)c(Br)c2)sc2c1CCCCCC2 408971293 IEJDMJZESAEYGA-CVKSISIWSA-N 483.431 6.878 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)ccc1OCC(C)C 408990585 OEPPVYBAKFCXOT-JJFYIABZSA-N 469.563 5.537 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC)c(OC)c2)C1=O 408999624 VEDFGGWOODWUMT-AQTBWJFISA-N 459.951 5.291 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc(C(=O)O)cc3)sc3c2CCCCCC3)c1 409014113 MDODZBSVTXHLAR-LQKURTRISA-N 460.599 6.725 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1cccc(C(=O)O)c1 409057965 NHXWMQYROFCHAZ-XHFTXJRRSA-N 477.498 5.485 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409067381 CTCUSDUIUFKKDA-KGENOOAVSA-N 466.515 5.133 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 409074738 VGQYURMQTOIVDE-HIWRWHBISA-N 498.936 7.186 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccccc3Cl)c2C(=O)NCc2ccco2)C1 409077098 DEQDZGAVHAQJHA-QWKVUHSCSA-N 455.023 6.826 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(N4CCCC4)cc3)c2C(=O)NCc2ccco2)C1 409085473 ONJPGAMFYXCZHU-KLHGDHNKSA-N 489.685 6.773 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(N4CCCCC4)o3)c2C(=O)Nc2ccccc2)C1 409089425 JCWDPMYKQXRBDX-SZTWAWJZSA-N 489.685 7.485 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(Br)o3)c2C(=O)NCc2ccco2)C1 409092102 UXUJWDCXVHWSST-ASBHVJNYSA-N 489.435 6.528 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N/c1ccc(Cl)cc1 409093281 ZSMPZQKKGBUUOE-HQKGYENSSA-N 493.028 6.942 30 40 JKEB Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 409173992 OXZDTVXXDVSWBQ-UUYOSTAYSA-N 458.499 5.111 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1cccc(C)c1 409201958 PGLNRARJQWPZJP-ILMXCZOMSA-N 486.681 7.808 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409215702 ABCGOWZVFNQGQG-MZJWZYIUSA-N 460.408 6.564 30 40 JKEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(OCc2ccccc2)c1 409293069 WOYVPRBUTFJBDI-UHFFFAOYSA-N 480.612 5.971 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Cl)cc2)cc1 409301583 BAXUTDYXIIHFNG-UHFFFAOYSA-N 496.792 5.836 30 40 JKEB CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(OCC)c1 409303504 NFIZDGPDSYQMJQ-UHFFFAOYSA-N 498.421 5.886 30 40 JKEB C=CCN1C(=O)/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)SC1=S 409339754 XUGLPXDYKDCANW-HMAPJEAMSA-N 452.000 6.459 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409360132 LIXRYFQVMNJMDV-UHFFFAOYSA-N 483.619 5.153 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409361077 OVQCVRAOPUMXCR-UHFFFAOYSA-N 497.448 6.074 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C 504415948 DKOKIPCDIIUAMV-NYMCLXQXSA-N 498.836 10.198 30 40 JKEB COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc12 1531169773 ADXQECSEHPMHLC-WGARJPEWSA-N 464.363 5.501 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 1531258421 BOURNEGYTDNFNO-AFUMVMLFSA-N 495.333 5.552 30 40 JKEB N#Cc1ccccc1COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531383384 IBCUZAGHBDQRKO-ZCTHSVRISA-N 456.505 5.396 30 40 JKEB CC(C)(C)OC(=O)N1CCC(c2ccnc3c(C#N)c(-c4ccc(Oc5ccccc5)cc4)nn23)CC1 1772714622 KMWRWUBEVNQXEE-UHFFFAOYSA-N 495.583 6.175 30 40 JKEB COc1cc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 2033377413 XZKODYJGBRLCAU-MAIJWZHGSA-N 472.572 6.183 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccccc3OC)c2C#N)cc1 857407 FXXDOXVYFZODBP-UHFFFAOYSA-N 495.604 6.344 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1cccc(-c2cn3ccccc3n2)c1 880445 PLVPARCUHDWBRG-FOKLQQMPSA-N 471.152 5.983 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(/C=N/c3ccc(-c4nc5cc(Cl)ccc5o4)cc3)cc2)c1 2053238 YCRAYAUVTDGRTI-OCSSWDANSA-N 466.924 7.426 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 2072214 UWNHXCRCZBIICW-UZTOHYMASA-N 479.573 5.310 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 2289387 ALFUKDWLERVPPJ-UHFFFAOYSA-N 496.702 6.435 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(C(C)(C)C)cc1 2453655 ZBDVLAVXPWCUCU-UHFFFAOYSA-N 499.478 6.230 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(c3ccc(F)cc3)C1=O)S2 4106357 AUQWWSRSDCQLBP-SMTACHQSSA-N 477.586 6.321 30 40 JKEB CN(C)c1cc(Cl)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] 6077103 DKNGSSIZMDFYCI-SANMLTNESA-N 475.976 6.777 30 40 JKEB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3sc4c(c3C#N)CC[C@H](C)C4)o2)cc1Cl 8831555 SXYPTRHHVZWWGZ-LBPRGKRZSA-N 470.019 6.093 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c(F)cccc2Cl)cc1OC 8846795 LAZJQOHRNIEPBE-HPGBDJQBSA-N 492.978 6.866 30 40 JKEB C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1cccc(C#N)c1 9175872 IWDMTKULBWIJGK-HNNXBMFYSA-N 460.946 5.030 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 9296694 BXUMRRZPOQJDRW-LPYMAVHISA-N 495.944 5.727 30 40 JKEB CC[C@@H](C)c1ccc(OCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1 9459098 QDJXTCFKKXHBFF-CJHIPLPSSA-N 468.626 7.290 30 40 JKEB O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N/N=C/c2ccc(Br)cc2)s1 9553599 BXWVLSUAZNCQIA-LSFURLLWSA-N 471.292 5.033 30 40 JKEB C[C@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N1CCCCC1 9671022 REJMWAFECZUJOI-OAHLLOKOSA-N 487.054 5.132 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1cccc(Cl)c1 9851496 TUICPCICFWRFJZ-QTEAAIINSA-N 467.953 5.640 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2cccc(Br)c2)cs1)c1c(C)cccc1C 12938891 ZLALADSMSOSTJX-ZHACJKMWSA-N 455.377 6.103 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567228 ILRNKHRSMVQWOI-BVZFJXPGSA-N 457.505 5.122 30 40 JKEB CC(C)Cc1ccc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1 13574713 POWVAPBPEXMYSP-ZRDIBKRKSA-N 461.612 6.287 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O 15013484 IRSNMXQBKBYWLF-WVUVAPPQSA-N 493.629 5.087 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(Cl)c1Cl)Nc1ccc3ncccc3c12 15304931 PHSZLRAMRLIBSO-UULLZXFKSA-N 471.387 7.609 30 40 JKEB Cc1ccccc1/N=C1\N=C(S)N(c2ccc(Br)cc2)[C@@]12CCOC(C)(C)C2 17197373 VLCWULVAKCYMNH-JOCHJYFZSA-N 458.425 5.921 30 40 JKEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1OC 18179683 BLYNKRXGSRMZCK-OAQYLSRUSA-N 474.479 5.409 30 40 JKEB Nc1nc2n(n1)[C@H](c1cccc(Oc3ccccc3)c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18199827 LZKYXYJJJVEVMT-WAIKUNEKSA-N 455.543 5.130 30 40 JKEB Cc1ccc(C)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1 21722186 YPHKHLDQQSESAN-SANMLTNESA-N 455.558 6.745 30 40 JKEB CC[C@@]1(C)Cc2ccccc2-c2nc(N/N=C/c3ccc(Cl)cc3)n(Cc3ccccc3)c(=O)c21 26895803 OLKDVFJYPASKLN-DYMUHGJBSA-N 483.015 6.282 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(Cl)cc2)cc1 44859222 PGWZZBMVIXJHRW-QHCPKHFHSA-N 460.965 5.755 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3)cc2)c1 102721102 MCKZPTIZZOMXCR-UUALVTFQSA-N 479.532 5.789 30 40 JKEB O=C(CNN1C(=O)CS/C1=N/c1cccc2ccccc12)c1cccc2c1Nc1ccccc1S2 104197526 VPXXNWLUZZTBDD-KDJFERLWSA-N 496.617 5.998 30 40 JKEB Clc1ccc([S+](c2ccc(Cl)cc2)C(Cl)(Cl)C(Cl)(Cl)Cl)cc1 104358941 DSJHJNBRXMLAEX-UHFFFAOYSA-N 456.456 7.531 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccccc1 106691670 YMFQWQOLRWKLPR-XYGWBWBKSA-N 489.568 6.378 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OC)c1O 106723482 FQAOBSHISUBWAV-WQRHYEAKSA-N 460.349 5.128 30 40 JKEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 108165824 SISOHBTZVXOGIQ-LIMNOBDPSA-N 495.657 5.806 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S/C(=C\c3cc(C(C)C)c(OCC)cc3C)C(=O)N2C)cc1 110582050 NLKSBUQIQOOGLO-WTTGCPTKSA-N 466.603 5.928 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 169617849 XTVOSYJRNTXNGU-MILQTXSLSA-N 485.367 5.112 30 40 JKEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)n1 215763013 STOUZHZJDUTYJQ-UHFFFAOYSA-N 474.630 5.456 30 40 JKEB C=CCOC(=O)c1cc(Br)c(OCc2cccc(Br)c2)c(OCC)c1 226326488 FZAKJKCUVDRTGA-UHFFFAOYSA-N 470.157 5.532 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 250540184 VATVEZPWZBEEGG-LXLCSNPHSA-N 490.390 5.383 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 408560915 RGQKNFUYZBFCCW-UHFFFAOYSA-N 463.006 5.901 30 40 JKEB Cc1ccc(/N=C\c2cc(C)n(-c3ccc(I)cc3)c2C)c(Br)c1 408781037 QIOLVXUBOMAVSC-FMCGGJTJSA-N 493.186 6.520 30 40 JKEB CCOc1cc(/C=N\Nc2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1Cl 408850929 GLYYVLMVCNMDJW-ZMFRSBBQSA-N 494.216 7.180 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OC 408856377 GHTVSDXCZBMOSF-QJJJGASVSA-N 450.604 6.277 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409119943 UTSLNFCGNBTNKK-UHFFFAOYSA-N 486.033 6.464 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3ccccc32)cc1 409137895 YMWXYRYSVZOYDW-QQXSKIMKSA-N 463.562 5.840 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N/c1ccccc1 409163322 PPYHGIWCLGXUCD-LRXZINBSSA-N 467.388 6.641 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409208405 BKQIULFVULJRSZ-XODNFHPESA-N 494.853 7.217 30 40 JKEB CC(C)(C)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409277169 AAMAAKUUGLOFNP-UHFFFAOYSA-N 486.443 7.058 30 40 JKEB C=CCOc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409280275 JXVDRHHOMIYNGD-UHFFFAOYSA-N 490.401 6.057 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)C)c(OCC)cc1C 409324548 SYQUAGLZQKNIOD-UHFFFAOYSA-N 484.438 6.214 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@@H]3CC[C@@]12C 504008558 PZYWOHJGXDTOSP-JBFRCHTHSA-N 482.793 9.418 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1 1409625 FMHIQCIVOOZAKF-CLYVBNDRSA-N 458.583 6.067 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 1922789 RHODNCSFDHJUNA-YSURURNPSA-N 462.130 7.020 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N\c1ccccc1 2141813 DJECWNSIPJQXIR-GCXIQGEKSA-N 497.414 6.268 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cc5ccccc5cc4O)nc3c1[C@@H]2c1ccccc1 2420587 NKXCAEAJEIKGPU-XMMPIXPASA-N 488.547 5.818 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1Cl 8400679 XOWNWHODTCSLRC-HZLKLEQGSA-N 463.386 5.809 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)c1 8743858 UETLJCDFSSWJDK-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB O=C1/C(=N/Nc2ccc(F)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 8934262 JGFRNXBOCFGOHO-XAYXJRQQSA-N 486.488 5.076 30 40 JKEB O=C(O)c1cc(N/N=C/c2cc(Br)ccc2OCc2ccccc2Cl)ccc1Cl 9234408 OASQKLFGJJPEET-OPEKNORGSA-N 494.172 6.479 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1 9308415 VFVVDEKVNXMXIC-UHFFFAOYSA-N 456.571 5.441 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cn3)[C@@H]2c2ccccc2)cc1 9359948 UFARXMRJOWRWQE-OAQYLSRUSA-N 479.330 5.026 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)c2cc(OC)ccc21 9422397 GHPSHIPDJADULA-LGJNPRDNSA-N 469.493 5.514 30 40 JKEB O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(F)c2)S1 9427478 VKTXZYGHCBPYGD-QTEAAIINSA-N 467.953 5.640 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=N/N(Cc3ccccc3)c3ccccc3)cc2)cc1 12614024 WEUWPTGTBKXOTG-TWKHWXDSSA-N 450.538 6.093 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccccc1 12959542 ZHYQKTKADZNEFS-HXVCLDSUSA-N 454.751 6.467 30 40 JKEB COc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC 13130900 NSJYMMUIVFBAQL-PXXPDPNMSA-N 468.546 5.204 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 14134242 ASEIHMZSILHAQI-UHFFFAOYSA-N 478.662 6.329 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/Nc3nc4ccccc4s3)cc2Br)cc1 14408446 KTWVPTCBDPHAIE-FSJBWODESA-N 483.347 5.992 30 40 JKEB COc1cc(/C=N/c2ncn[nH]2)cc(Br)c1OCc1c(Cl)cccc1Cl 16195416 GCUVUDHVFMKZKO-QPSGOUHRSA-N 456.127 5.212 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C\c3ccc(Cl)cc3)cc2)o1)Nc1ccccc1Cl 17863025 KYEXCNWIWSSHOM-ZMFRSBBQSA-N 483.380 6.525 30 40 JKEB C(=N/c1ccccc1/N=C/c1ccc(OC[C@H]2CCCO2)cc1)\c1ccc(OC[C@H]2CCCO2)cc1 32925536 VNSOJUNJMBLWQP-PMYDLKCTSA-N 484.596 6.303 30 40 JKEB CCCCCCCC[S@@](=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N 33354244 RZHNPCOZDQTZAN-LJAQVGFWSA-N 460.612 7.094 30 40 JKEB CCN(Cc1ccccc1)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1 44973473 RWHVPEYCOFENNS-JOCHJYFZSA-N 472.614 5.083 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 59249348 HVWZMALRNGMGLY-UFFVCSGVSA-N 451.729 6.814 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)o1 59515274 KFSKRPXZERQPRM-FDAWAROLSA-N 473.488 7.713 30 40 JKEB CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O 72400496 LMDKSTRSSZZWDK-KTKRTIGZSA-N 463.703 7.972 30 40 JKEB in-vitro CCCCCCCCN1C(=O)N(c2ccccc2)[C@@H](N(O)C(=O)Nc2ccccc2)C1(C)C 97949716 CLOAIKGNVOEWQQ-QHCPKHFHSA-N 452.599 6.317 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cccc2ccccc12 98001616 SBYHKYSETRNJKX-UHFFFAOYSA-N 465.766 10.600 30 40 JKEB biogenic COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1 100292710 ANFHVDKKLJWKHK-FSJBWODESA-N 451.529 5.962 30 40 JKEB COc1ccc(N/C=C/c2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1 100363771 UGLWNYRRTTVPDJ-VOTSOKGWSA-N 468.913 6.325 30 40 JKEB CC1(C)C[C@H]2C[C@](C)(CN2CC#CC[C@](O)(c2ccccc2)c2ccc(Br)cc2)C1 100737878 FTZWVSCJAFFKKR-URORMMCBSA-N 466.463 5.979 30 40 JKEB CCN1/C(=C2/S/C(=N\Cc3ccccc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 102148015 CMACHJAZMPJFHB-SMTACHQSSA-N 484.090 6.905 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102507657 HQLIABGYUMNZAH-ZHHPLPSFSA-N 454.551 5.848 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102704077 DFQPGLJOBKHXSB-AYWGPLOBSA-N 460.530 5.306 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccs2)cc1C 102734123 DGJXLSKZXSEYKX-HFEWCJDKSA-N 490.606 5.918 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 102924963 RDALMZYRUGVJSD-AYWGPLOBSA-N 488.540 5.769 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3F)cs/c2=N/c2ccc(F)cc2F)ccc1O 102959561 CKXFTACWIJQDEX-LVIQUYCHSA-N 469.488 5.853 30 40 JKEB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccc(Cl)cc2)c(C)c1 226071046 FERSHUSFBVJPAJ-UHFFFAOYSA-N 496.032 5.161 30 40 JKEB COc1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 245241534 IGMLVIBGKJFADA-AFIXJMGUSA-N 454.513 6.121 30 40 JKEB CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@@]12C 254045463 KQJSQWZMSAGSHN-MNCHQJGTSA-N 450.619 6.698 30 40 JKEB biogenic CCCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCC 408531762 QREBSHSBRGDQBA-AQTBWJFISA-N 461.381 5.528 30 40 JKEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccc(Br)cn34)o2)c1 408721228 MXZIUINFYANRBF-WYMPLXKRSA-N 477.274 6.276 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)S2)cc1Cl 408738093 IWTNCAAKTROMHZ-JJFYIABZSA-N 470.425 6.909 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4F)c(OC)c3)S2)cc1 408764882 NOMBKVULPYQTJX-UCQKPKSFSA-N 496.991 6.521 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1 408841438 JBBWVSDOAKQBOE-RUZDIDTESA-N 485.967 6.051 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC 409005956 HMRQBNPBOHGNIW-HKWRFOASSA-N 486.387 5.139 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccccc1Cl 409042175 WMKVYGPRGSTRTB-LGUSAWBASA-N 472.788 6.032 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409043809 AQFKAPLLVKJOSU-UHFFFAOYSA-N 478.372 5.280 30 40 JKEB CCN1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)S/C1=N\c1cccc(C(=O)O)c1 409060759 VTEMUFQJHIWGNQ-VEDQWSTJSA-N 452.535 6.315 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cn3)o2)c(Br)c1 409069512 VWJHSFZDMQARRP-AQHIEDMUSA-N 455.190 5.477 30 40 JKEB C#CCOc1c(CC=C)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 409070959 ZTIASKTUFKOVEW-UHFFFAOYSA-N 492.531 5.019 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc(Br)cc1 409072261 JMLSIHBJDXZVRS-DEDYPNTBSA-N 488.403 5.821 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\NC(=O)N(C2CCCCC2)C1=O 409078827 IGFXSCUJCIBDCC-BKUYFWCQSA-N 480.362 5.125 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccc(C)cc1 409171924 DQWKXTHHTQXGIO-CVKSISIWSA-N 484.577 6.081 30 40 JKEB COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2c3ccccc3cc3ccccc23)c(C#N)c1=O 409197972 SWBCQQUDCBCYSF-PFONDFGASA-N 473.488 5.288 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OCC 409198939 MQEZNSWESZABDT-UHFFFAOYSA-N 478.157 6.174 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccccc1 409200793 JALLSCSMEXJFOJ-OEAKJJBVSA-N 460.349 5.284 30 40 JKEB Cc1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccc(C)cc2)cc1 409209853 HWGXOMJSZBDETE-DHRITJCHSA-N 473.208 7.158 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(-c2ccccc2)o1 409293595 IUJPUKQPSOXVHJ-UHFFFAOYSA-N 465.896 6.605 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2)o1 409300190 VAPOVUDAMMGCEL-UHFFFAOYSA-N 456.727 5.517 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2Cl)c1C 409302183 FMONHFZFLBAKHA-UHFFFAOYSA-N 483.797 5.665 30 40 JKEB Cc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1C(C)C 409306897 RCPXHKLSFMIYSL-UHFFFAOYSA-N 479.422 6.183 30 40 JKEB Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1C(C)C 409307731 VWJCFEFWDILHTC-UHFFFAOYSA-N 465.395 6.009 30 40 JKEB Brc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccn3)c2-c2ccccc2)cc1 409331999 GEPVAUBXAAIYQX-AJBULDERSA-N 478.393 7.719 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409359378 IZNJFQCZDMJLRD-UHFFFAOYSA-N 456.612 5.384 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Cl)cc(Br)c1O 1531385677 QICHYPPBMYLPRI-WYMPLXKRSA-N 454.711 5.067 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 726478 BGRISUZBFZETHN-XMMPIXPASA-N 453.579 5.184 30 40 JKEB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC(C)C)cc4)nc4ccccc34)c2C#N)C1 2108185 RIYAIPVZCINAMF-IBGZPJMESA-N 495.648 7.389 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1Sc1ccc(Br)cc1 2570700 OKIPJGIUXWBAHJ-FOKLQQMPSA-N 465.731 7.052 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 2758019 GPAUHLSXFQBOAF-HSZRJFAPSA-N 469.503 6.053 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCc2ccc(Cl)cc2)c1 3253909 DGPNAYASRCQGOF-UHFFFAOYSA-N 476.381 5.732 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 6194327 RFHIOYYCZGIWOR-IBGZPJMESA-N 494.576 6.623 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCc3ccc(C)cc3)n2)cc1 6245067 XUAKXJIBHSXIID-UHFFFAOYSA-N 456.998 7.550 30 40 JKEB COc1ccc(/C(C)=N\OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 9191575 GQJFBUYEWAGTME-DXJNIWACSA-N 465.509 5.873 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1 9271282 PWECNBJSGDCLFH-ONQGDUAMSA-N 492.660 5.356 30 40 JKEB Cc1ccc(N2C(=O)[C@@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C 9330043 JXBAWLBWOISSKN-HSZRJFAPSA-N 476.520 5.086 30 40 JKEB 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7.070 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 16700810 BRVRBANEMLASGK-SANMLTNESA-N 487.552 5.492 30 40 JKEB Clc1c(Cl)c(/C=N/Nc2ccccc2)c(Cl)c(Cl)c1/C=N/Nc1ccccc1 17418405 WEONFQPMSITWDF-KOZSXFMUSA-N 452.172 7.192 30 40 JKEB CCn1c2ccccc2c2cc(/C=N/N3CCN(C4c5ccccc5-c5ccccc54)CC3)ccc21 19682503 WRYRYVFRBIBJBV-STKMKYKTSA-N 470.620 6.536 30 40 JKEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN(CC(C)C)CC(C)C)C2=O)c(OC)c1OC 20649558 JDSQUNNMAYTNQK-FMCGGJTJSA-N 469.578 5.148 30 40 JKEB CCOC(=O)Cc1csc(N/N=C\c2ccc(OCc3c(F)cccc3Cl)c(OC)c2)n1 31833920 LDTBLUODSFKIAS-GATIEOLUSA-N 477.945 5.075 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2cccc(Cl)c2)cc1 44859376 MLKJBJGVXQWEMW-HSZRJFAPSA-N 460.965 5.755 30 40 JKEB Cc1ccc(N/C(=N\C(=C/c2ccccc2)S(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1 57291937 JGUBVALCVFUXEE-SGWCAAJKSA-N 466.606 6.635 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccccc1 59223946 QCYVMFUDNNTJDG-PCLIKHOPSA-N 458.583 6.173 30 40 JKEB O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1Cc1ccccc1 100878531 NFXGZQFMNOOZTH-MHLUDOCZSA-N 451.954 5.556 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1C 102505942 XCYCFFFOKUXLMK-AYWGPLOBSA-N 462.571 5.252 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 102734055 QMXBYOCXGFAURR-IUKMQXEJSA-N 479.617 5.395 30 40 JKEB Cc1ccc(/N=N/c2ccc(O)c(C=Nc3cccc(-c4nc5cc(Cl)ccc5o4)c3)c2)cc1C 257345400 HGKLCCJIPASHJD-UYIFWIPFSA-N 480.955 8.637 30 40 JKEB COc1cc(/C=N/c2ccc(F)cc2F)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408541070 DODIWAZXUNHURN-OCSSWDANSA-N 464.512 5.929 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Br)ccc1OCc1ccccc1Cl 408593530 AQRQLEFWPCXPBI-LGJNPRDNSA-N 455.739 6.104 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1c(C)n(Cc2cccc(F)c2)c2ccccc12 408798176 VCPUDNKCHQXANM-HHHXNRCGSA-N 492.550 5.879 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@H]4C)C3=O)cc2)c1 408863267 LNPTZHLGHHOKPW-NXLXCBBJSA-N 496.676 7.757 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N\c1c(C)cccc1C 408913892 UZAZZHHRTOQAFA-DCPXBMFFSA-N 479.649 7.239 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S/C1=N\c1ccccc1 408942364 XMHGICHNFGOSOO-BIFPGVLTSA-N 452.963 6.241 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 408962990 WWNBVPNZMLVTHQ-CVKSISIWSA-N 458.495 6.763 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(Cl)cc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1C 408979505 RFHFJQOTLLZKAA-NLPHIMFJSA-N 481.448 8.036 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc2c(c1)OCO2 409032337 CSOUWCSGJSZVCS-BMWVXGTQSA-N 482.352 5.107 30 40 JKEB C=CCOc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1 409084491 YANJRVZPGFJQEY-JXBYXGIRSA-N 472.654 7.467 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1 409094689 GCRIZVAZJGWRIH-AUEPDCJTSA-N 450.329 5.236 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc([N+](=O)[O-])cc1 409103074 AHNKAZDQSRERPG-KKMKTNMSSA-N 460.412 5.432 30 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5.120 30 40 JKEB O=C(/C(=C(/S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1ccc(OC(F)F)cc1 9403320 VOZOISFUHJIFAS-UHFFFAOYSA-O 481.516 5.941 30 40 JKEB COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2[C@H]2CC=CCC2)cc1 9483170 TXWGDFYGFUAFHO-CHJDUVSTSA-N 499.655 5.612 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Br)cc2)C3=O)cc1OC 11869656 OHQWYSGIMAFKLP-JJFYIABZSA-N 481.298 5.302 30 40 JKEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(Cl)cc1 12565545 FZLBOQLHYVBQQS-UHFFFAOYSA-N 458.012 5.068 30 40 JKEB Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2 12579161 LIJYMJQLEFECGQ-DEOSSOPVSA-N 499.964 7.541 30 40 JKEB Cc1ccc(CN2C(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S/C2=N/c2ccccc2)cc1 12623216 IVTSRKKPJSIJHO-JKVABEHQSA-N 497.542 6.174 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2Cl)cc1 13550275 JNYAIRXEFWBBHH-JLCFBVMHSA-N 455.341 6.257 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 13899115 ALRYCWIFHGBQQJ-XQNSMLJCSA-N 491.996 6.463 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)n(Cc2ccco2)c1C 14190153 OANGBKJCMIVTFQ-UHFFFAOYSA-N 490.564 5.081 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(-c3ccccc3)cc1)Nc1ccc3ncccc3c12 15304947 SXGFDAGGPRCETM-JKFCTSDTSA-N 478.595 7.969 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 16805631 JJBADZBDEBWGNS-HSZRJFAPSA-N 471.981 5.477 30 40 JKEB Cc1ccc(C)c(N2CCN(C3=C(c4ccc(C(F)(F)F)cc4)C(=O)c4ccccc43)CC2)c1 20178387 SUWHMJUESCMJOE-UHFFFAOYSA-N 462.515 6.209 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)F)c2)nc1N1CCOCC1 20218571 GGNCZLWIKFMQBU-UHFFFAOYSA-N 478.301 6.449 30 40 JKEB CCCN(CCC)Cc1c(O)cc(C)c2c1O/C(=C/c1cc3cc(Br)ccc3o1)C2=O 20650011 IOCUQFODUWHCSS-LPYMAVHISA-N 484.390 6.448 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cn(C)c4ccc(OC)cc24)C3=O)cc1 28182463 ZWLUQBPKNFLRHT-ZRGSRPPYSA-N 469.493 5.169 30 40 JKEB COc1ccc(/C=N\N=C(\S)Nc2ccccc2)cc1COc1ccc(Br)cc1 32109264 ATGMQSJVJWROII-OYKKKHCWSA-N 470.392 5.769 30 40 JKEB C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccc(OC)cc1 33401257 FLIWRLWCPAQUDW-UHFFFAOYSA-N 492.428 5.766 30 40 JKEB CCOc1cc(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCc1ccccc1 35183050 UZJHNVGPLUUJDB-VWDPFFEDSA-N 486.387 6.686 30 40 JKEB Cc1cc(/C=C2/C(=O)N(Cc3ccccc3)C(=O)N=C2O)c(C)n1-c1sc2c(c1C#N)CCCC2 59109487 CNVPDWZGPHQXKM-FYJGNVAPSA-N 484.581 5.408 30 40 JKEB C=C(CC[C@@H](O)C(=C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 96023793 JQZGFSMFYISVKP-CUILRYQWSA-N 484.765 7.877 30 40 JKEB biogenic C=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cc(C(=O)OCC)ccc21 100874172 OSUFAJVHMUBGTJ-RQZHXJHFSA-N 498.601 5.003 30 40 JKEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101308016 OLKYDTARNHTIRT-WMWGAKRSSA-N 493.050 5.088 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(O)c(OC)c2)cc1 102597638 XUNIOMHLRQYRQV-MOBKVPTQSA-N 499.441 5.055 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 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CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC 408890457 UCWFPAXTONIJDA-UHFFFAOYSA-N 451.607 5.799 30 40 JKEB COCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(OC)c2)C2=C1CCCC2=O 408897740 NZHJOEOAVGJYIW-UHFFFAOYSA-N 487.596 5.334 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)S/C1=N\c1ccccc1 408910145 WMYQHRYZINJNTG-CEOOYPSPSA-N 461.381 5.567 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)C1=O 408918710 OCAYWURHLHJYKQ-HZHRSRAPSA-N 489.578 5.823 30 40 JKEB Fc1ccc(COc2ccc(Br)cc2/C=N\Nc2ccc(C(F)(F)F)cc2)cc1 408932679 DNDDURHGIZIGBT-PPDIBHTLSA-N 467.260 6.632 30 40 JKEB CCc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 408943813 ZBZDQQQASKGRLK-HSIVCTKQSA-N 472.566 5.760 30 40 JKEB Clc1ccc(Sc2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)s2)cc1 409022620 DAFYMNRCHXXITG-STBIYBPSSA-N 464.099 8.771 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 409045078 YETAGJCCARTIJX-UHFFFAOYSA-N 474.428 6.531 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2C)cc(OC)c1OCc1ccc(Br)cc1 409121722 VTFSYVGKBNOFCR-UHFFFAOYSA-N 466.419 6.994 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(F)cc2)cc1 409138559 DROGRQDAQIAJCJ-BKUYFWCQSA-N 466.921 5.458 30 40 JKEB Clc1ccc(COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Br)cc1 409209657 GZPJNIWUNFZKTC-STBIYBPSSA-N 492.800 8.224 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)c([N+](=O)[O-])c1 409212556 QZVUDMCSQBTRQK-DICXZTSXSA-N 465.469 6.105 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1 409215316 XHDNFVXQHCAJOL-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB COCc1cc(C)nc(N/N=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)c1C#N 409215868 BUBWTFQBVKGFPB-ACXHZZMFSA-N 459.553 6.010 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccccc1F 409217183 NWQAGGBJNJKHCF-FLSMQFACSA-N 456.583 5.893 30 40 JKEB Cc1ccc(C)c(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c1 409292849 IFKHLFDVHCESTR-UHFFFAOYSA-N 463.379 5.374 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2C)c1C 409302217 IBXFCXJFUXJMGA-UHFFFAOYSA-N 477.406 5.710 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409360258 ZLXQGHMEPDECOU-QHCPKHFHSA-N 491.661 5.247 30 40 JKEB O=C(O)c1cccc(Cn2cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)c1 409401986 FWEXPRJFAMYGJN-UHFFFAOYSA-N 498.542 5.647 30 40 JKEB CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 1438198 IFKLHJQZIMEQNV-AFJIDDCJSA-N 470.569 6.082 30 40 JKEB Cc1ccc(C)c(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c1 2088414 ZBJCIDSAVNNMQZ-UHFFFAOYSA-N 451.595 6.973 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 2623023 HMGMETZPOGOSCV-UHFFFAOYSA-N 497.580 5.010 30 40 JKEB COC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(C#N)c1C 2736225 BJPREPDARPTSGM-UHFFFAOYSA-N 496.375 6.489 30 40 JKEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3ccc4oc(-c5cccc(F)c5)nc4c3)cc2)c([N+](=O)[O-])c1 3113099 GHXOVHKQTSZOAR-RWPZCVJISA-N 498.426 6.993 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(S[C@H](C)C(=O)Nc2ccc(C)cc2)c1C#N 6246213 RHCJJZFBIUMEBH-OAQYLSRUSA-N 493.632 7.032 30 40 JKEB Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1 8439120 TUHXGJWEEZTQPM-NJNXFGOHSA-N 453.972 5.699 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N/c1ccccc1 8451850 QYTAMAVRBPCAEG-MNEJGJRCSA-N 469.566 5.770 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)ccc1OCc1ccccc1Cl 8820879 CNZZORLIJJNAAJ-IWIPYMOSSA-N 479.001 6.518 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9313094 BLMDKLPFQSOYSU-NIYFSFCBSA-N 453.538 5.139 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 9313190 QCJMGZGCMSFQIY-AREMUKBSSA-N 472.972 6.781 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 9507907 BKNLIHQWHKFAGW-RUZDIDTESA-N 498.604 6.349 30 40 JKEB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1 9562246 RRJSVADLKBDWQB-UHFFFAOYSA-N 459.962 5.499 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1O 9660041 DQFBWDHJGJNSJR-FSJBWODESA-N 470.279 5.074 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 12957013 QHFFRDLAQMDRJD-VFJBASBCSA-N 466.372 5.784 30 40 JKEB C=C(C)CSc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)s1 13019455 WFMWXEVIUWGGRB-QGZVFWFLSA-N 491.063 5.923 30 40 JKEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 13424067 JMJWMSJRMKHAHH-LAJDHHRJSA-N 455.889 5.339 30 40 JKEB CN1CCc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c(C#N)c(-c3ccsc3)c2C1 16189202 ARZKLNHZFUBUHP-UHFFFAOYSA-N 488.560 5.419 30 40 JKEB Cc1cc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3F)n2)ccc1OCCC(C)C 16735894 ITZYVTITQZACKA-UHFFFAOYSA-N 488.550 7.804 30 40 JKEB Cc1ccc(NC(=O)CC/C(CC(=O)C(C)(C)C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C 16953520 NIPPLOVLPVYPFT-ITYLOYPMSA-N 483.525 5.312 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1ccc(O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18198795 LGCYXRNZZPOHFF-NSYGIPOTSA-N 497.576 5.604 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccc2)OCO4)cc(OC)c1OC 18200009 ZZHQVLBAJRHKQV-CBZJRKILSA-N 485.536 5.399 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19832334 CASFZXDAXQXEDV-YADARESESA-N 480.402 5.762 30 40 JKEB CC1(C)Cc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)c2CS1 20395188 KMFCZVGQSADCPS-UHFFFAOYSA-N 480.486 5.957 30 40 JKEB C[C@H]1C[C@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)C1 20624890 WXVVYZNDIKTCAH-KPNMMZSSSA-N 482.374 5.995 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)cc1 25541112 GPJHJVPMQNVLFT-SBRUKGQTSA-N 486.718 6.670 30 40 JKEB COC(=O)C(C)(C)c1ccc(C#CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 35644143 AXLYUHOFLCCEMY-UHFFFAOYSA-N 495.663 6.149 30 40 JKEB in-vitro O=S(=O)(Oc1ccccc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1 59387392 YMJZYBJRPYWSJV-ZVHZXABRSA-N 469.975 5.677 30 40 JKEB CCCCCCCCCCCCCCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21 97951404 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408533398 QTDSQYAOSNBBIE-HSIVCTKQSA-N 472.566 6.209 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 408613667 XCCRGPHCGPUYLY-UHFFFAOYSA-N 464.587 5.011 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(C(C)C)cc1 408702773 QSRXYJXDQNLOPS-HSZRJFAPSA-N 466.534 5.112 30 40 JKEB COc1c(Br)cc(Br)cc1/C=C1\SC(=Nc2ccccc2C)NC1=O 408721556 SWNCEIZKTBUUDU-NVNXTCNLSA-N 482.197 5.420 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(/N=N/c2cccc3ccccc23)ccc1O 408724326 BHQCVKGZNVCYDK-CRSXJLIYSA-N 450.523 6.852 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 408734818 FEXINQJXAVJTEQ-VXQSOKKJSA-N 494.576 6.811 30 40 JKEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCC3)cc2s1 408750430 MTPPVLCTAJSVEW-UHFFFAOYSA-N 498.633 5.949 30 40 JKEB Cc1cc(/C=N/c2cc(C(=O)O)ccc2Cl)c(C)n1-c1ccc(I)cc1 408772298 GIDCTAXHDXFMOP-FOKLQQMPSA-N 478.717 5.801 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1)Nc1cccc(Cl)c1 408810351 ISSPDUQORNXSPR-YKQZZPSBSA-N 470.956 6.687 30 40 JKEB O=C(NCc1ccc(/C=N/c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408871278 XMHHRUJLVRKRDU-YPXUMCKCSA-N 484.261 5.611 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1F 408911427 NGPATILQILFZNU-GATIEOLUSA-N 489.301 5.315 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S/C1=N\c1cc(C)ccc1C 408912402 QEEHAPQNZNKBGJ-SNAXUWOJSA-N 497.639 7.378 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)SC1=Nc1ccc(Br)cc1 409023815 QUEVKYCKAADGLD-OMSSWJLUSA-N 468.376 5.569 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccc(C)cc3)nn2-c2ccccc2)c#cc1OCc1cccc(C)c1 409026315 LVFLEKPGYCXKKJ-QNKGDIEWSA-N 485.587 7.095 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc(OCc4ccc(Cl)cc4)c3)c2C#N)C1 409091026 OOIKSIJASDFWQK-OSGIAPPUSA-N 463.046 7.754 30 40 JKEB COc1ccc(Cl)cc1/N=C/c1cc(Br)cc(I)c1O 409103995 XXYQKYVHRYZOJE-CNHKJKLMSA-N 466.500 5.172 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1 409147574 YQZWRSLKCJGAQW-IOGRXSCXSA-N 455.341 5.104 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc2ccccc12 409200738 ITQLPBPVCGICSF-WKULSOCRSA-N 494.816 7.902 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OCC(C)(C)C)c3)cc12 409279398 IPGZGRPAFYEUKT-UHFFFAOYSA-N 481.552 6.125 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 1534691120 YKBGDHRTEYNXDH-OBNIXRNDSA-N 482.661 6.110 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(OC)c1OC 678619 VTNYSRDXSOOTAY-OQRWROFFSA-N 490.987 6.345 30 40 JKEB biogenic,in-vitro O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 843617 XDUKLWWRAUEAIH-OKPNVDCHSA-N 484.408 6.154 30 40 JKEB N#Cc1c(NC(=O)COc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)sc2c1CCC2 938891 KKKVNHVOABGGQC-UHFFFAOYSA-N 476.941 5.553 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)NCCOc1ccccc1 2188716 VZBNRIUXPAIPGO-CVKSISIWSA-N 492.582 5.242 30 40 JKEB Cc1ccc(N2C(=O)[C@@](NC(=O)c3cccc(Cl)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2368662 DDFRTPIZABSTOC-XMMPIXPASA-N 490.909 5.369 30 40 JKEB Cc1ccc2oc(-c3ccc(C)c(/N=C/c4cc(Cl)cc(Br)c4O)c3)nc2c1 3034502 RPVNZZUNJTZUEU-OPEKNORGSA-N 455.739 6.984 30 40 JKEB Clc1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1 3169654 ZPDJIVCCMGYLFM-MZJWZYIUSA-N 477.745 7.921 30 40 JKEB COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)c1 8441141 JMXGLYUKHRNMJS-UHFFFAOYSA-N 495.604 6.344 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@@H]2c1ccc(Cl)cc1 8445088 YYPWUTCHPLFURU-AREMUKBSSA-N 456.973 6.793 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1Cl 8722226 DMXHSDJBELNJJL-OZQQGMPJSA-N 466.990 6.915 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O 9282080 HAZIVNOYLBGWKP-MTJSOVHGSA-N 454.837 5.332 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 9358450 SKUUFALRGASEBN-FQEVSTJZSA-N 468.734 5.885 30 40 JKEB Cc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2/C=N/Nc2nc3ccccc3s2)c1 9763173 SRJXQSAVCQQZCX-PCLIKHOPSA-N 462.531 5.807 30 40 JKEB C=CCN(Cc1cccs1)C(=O)CSc1nc2ccc(Cl)cc2c(=O)n1CC(C)C 11071553 JTHLDIJJYKJZFT-UHFFFAOYSA-N 462.040 5.074 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c(Br)cc1O 12418134 IUFHPQZYMPBHMP-IAUUDGPGSA-N 481.371 5.972 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)nc3ccccc23)sc2c1CCCC2 13389653 BCWNHNBSHRLOJM-UHFFFAOYSA-N 456.596 5.840 30 40 JKEB Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C/c1ccccc1OCc1cccc2ccccc12 16185341 MEEKBRFWVSDNMW-RVDKCFQWSA-N 492.394 7.440 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 20189717 GOALMQUSTSQIMA-VWLOTQADSA-N 464.606 5.129 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(Cl)cc2)cc1 22711028 WYPFKSVPRSWHNN-VBKZILBWSA-N 474.870 5.375 30 40 JKEB Cc1cc(C)n(-c2nc(N/N=C\c3c4ccccc4cc4ccccc34)nc(Nc3ccccc3)n2)n1 28632285 KNIAPCNHBLODCV-YKQZZPSBSA-N 484.567 6.170 30 40 JKEB COc1ccc(Br)cc1/C=N/N=C1/S[C@@H](C)C(=O)N1Cc1cccc2ccccc12 31879788 GDFOLGCBAKLQLZ-WSZVJZFASA-N 482.403 5.465 30 40 JKEB COc1ccc(OC)c([C@@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)N2CCCCC2)c1 35672072 ZGPCXEDVKYEJKQ-XMMPIXPASA-N 490.604 5.398 30 40 JKEB Cc1cc(C(F)(F)F)nc2sc3c(-c4ccc(Cl)cc4Cl)c(C#N)c(N)nc3c12 36611053 HTWYKSRZEGPREJ-UHFFFAOYSA-N 453.276 6.599 30 40 JKEB C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)c1ccc2c3c(cccc13)CC2 59417932 ZMDSDNSDNWEGLM-HNSNBQBZSA-N 463.589 5.693 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N/c1ccc(OC)cc1 97466884 YLPIGZZUDFMXMS-ULDKVWMHSA-N 499.592 5.778 30 40 JKEB CCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 97950486 JZIYKPKFQMBSNY-UHFFFAOYSA-N 463.662 7.009 30 40 JKEB N#Cc1sc2nc3c(c(-c4ccccc4)c2c1/N=N/c1c(O)ccc2ccccc12)CCCC3 100830177 WOKMEOXTIYMJDR-QNEJGDQOSA-N 460.562 7.988 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N/c1ccc(C(=O)O)cc1 100938824 ANYLJBYAPGGVPU-ZQQCWGMFSA-N 462.502 5.337 30 40 JKEB O=C1[C@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N1C1CCCCC1 101043127 HXTJMLJUPFVEBK-JLUOLNIDSA-N 455.026 5.096 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc2ccccc2o1 101191964 YYCFWRRXIJESOT-UHFFFAOYSA-N 459.358 5.915 30 40 JKEB O=C1c2ccccc2-c2nn(/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3)c3cccc1c23 101668395 ZALICJCUSSBACG-KDJFERLWSA-N 481.508 5.071 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102144369 RJSSKBDLLDTPME-SMTACHQSSA-N 461.587 6.703 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccco2)cc1C 102715092 SILPAHLUXKERKV-IAMBOQNYSA-N 474.538 5.449 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccncc3)cc2)c1 102719110 HXDSKTVRMMECHU-CJJGVWJISA-N 480.520 5.184 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)nc1C 102801298 PZCAXJKGSGJMNX-SELCWUDQSA-N 482.583 5.049 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102889536 FJCBWDNZDQYFGJ-YDJIHCHBSA-N 468.734 5.729 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C 102926281 OXJRXHLDXBASFA-SELCWUDQSA-N 477.344 5.832 30 40 JKEB C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 253617946 AHMMSNQYOPMLSX-AQLXEWHVSA-N 452.679 7.513 30 40 JKEB CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC 408532716 VJRBKWOFPPSKJH-YBEGLDIGSA-N 467.772 5.401 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(C)c4c(n3)CCC4)c2C#N)C1 408581179 HGKWHNUWOSTQRY-HNNXBMFYSA-N 454.665 5.479 30 40 JKEB Cc1cc(/C=N\c2ccccc2I)c(C)n1-c1ccc(Br)cc1 408784521 UAYVQVCLDDADDX-UUYOSTAYSA-N 479.159 6.212 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 408810200 JCYHCUNRKUECQY-UCQKPKSFSA-N 490.968 6.430 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OC(=O)c4ccccc4)c(Cl)c3)S2)cc1 408900594 WLHPLRONOADFFI-MOSHPQCFSA-N 499.375 6.113 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccccc1C(=O)O 408910437 KHUSYEULFYFJEI-FDAWAROLSA-N 452.598 7.011 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 408918735 OJJWEPGJZGGQDR-MFKUBSTISA-N 467.550 5.214 30 40 JKEB COCCCN1C(=O)/C(=C/c2cn(Cc3ccc(C)cc3)c3ccccc23)S/C1=N\c1ccccc1 408932563 XKUVRBAAOCMQTO-AGJGHCONSA-N 495.648 6.639 30 40 JKEB COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cccc2ccccc12 408934733 BPZARHPFDOXHFR-VXLYETTFSA-N 499.304 5.348 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc(Cl)c1OC 408936662 HCXYLZORCJRGQL-YKPORMHFSA-N 458.989 7.324 30 40 JKEB O=C(Oc1cccc(/C=N/c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c1)c1ccccc1F 408949689 FWALZRITCXUJHX-BIZUNTBRSA-N 495.941 7.302 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cccc(Br)c4)c3C)S2)cc1 408955643 XZONGPNNTASRTP-LPYMAVHISA-N 496.430 6.147 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccccc4C(=O)OC)c3C)S2)cc1 408956080 ZXLPSJBVJCQHTR-HZHRSRAPSA-N 475.570 5.171 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2OC)c1 408994729 ZWSOYHMNLSPBNE-OYKKKHCWSA-N 476.554 5.183 30 40 JKEB Fc1cccc(COc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2Br)c1 409039207 WPPAWNZCGAVYHD-PZOKPFNQSA-N 491.176 5.881 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2 409054059 MAYQZLDMVHTUGR-VCZNVQPKSA-N 499.724 7.811 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409068573 RYKXOUZQDAKVBA-IPBVOBEMSA-N 475.268 5.760 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OCC 409171508 CPFHRTFFMTXZDG-DEDYPNTBSA-N 474.376 5.649 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409191644 ZUGHWSYKXMJUIN-RCCKNPSSSA-N 453.947 5.720 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)cc(Br)c1OCC(=O)O 409214857 ZKMAWSQIBHXQFP-IFRROFPPSA-N 461.537 5.387 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(Br)cc1O 409218099 YMZGPXPSDZVRKB-KWRYHKOTSA-N 461.425 6.388 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)c1C 409218648 WZAKNAHQSNYAHQ-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(O)cc1 409274973 HBBDZQQIKHZCHX-UHFFFAOYSA-N 460.287 5.160 30 40 JKEB Cc1cc(N2CCCC2)c(C)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409279967 JDOSUCYWMLDUJZ-UHFFFAOYSA-N 490.529 6.182 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 409290857 NMEGRGUAWGUPAV-UHFFFAOYSA-N 470.754 6.078 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)CC 409303466 HLPGAEIFLLFQJK-OAQYLSRUSA-N 487.644 6.631 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)cc1 409303985 PFXNVVCJVVKEGV-SFHVURJKSA-N 490.401 6.134 30 40 JKEB CCOc1ccc(-c2ccc(C=Nn3c([C@@H](C)CC)nc4ccc(Br)cc4c3=O)o2)cc1 409311639 GRKOAMUORYUCQG-INIZCTEOSA-N 494.389 6.213 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1CC 409363517 UEYBAOWRONGFND-UHFFFAOYSA-N 452.649 5.499 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1Oc1ccc([N+](=O)[O-])cn1 409405820 VUAXARUEOLSFPU-UHFFFAOYSA-N 463.453 5.041 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(Cl)cc1Cl 1531224018 CINHUHDISKDALD-RMORIDSASA-N 453.167 5.646 30 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COC(=O)c1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1 9476983 RRDRYNOISLWLDB-UYRXBGFRSA-N 473.481 5.064 30 40 JKEB Cc1cccc(N/N=C2/C(=O)N(c3nc(C(C)(C)C)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c1C 9659462 XZHKGRFDLJYZFG-SZXQPVLSSA-N 476.562 5.185 30 40 JKEB Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(Cl)c3)C3=C2CC(C)(C)CC3=O)cc1C 9775636 ABFMTGFWDNWHMU-UHFFFAOYSA-N 488.071 7.847 30 40 JKEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nnc1-c1ccoc1C 9866615 RGNFQLGFNQPZBJ-UHFFFAOYSA-N 492.580 5.075 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)c1O 12462625 ZZRHBNAOQBUWSL-BHGWPJFGSA-N 453.292 5.736 30 40 JKEB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc21 12523997 FHYUHJYICOJCMI-AEKFCERISA-N 495.728 6.210 30 40 JKEB CCOC(=O)C1=NO[C@@H](COc2ccc3ccccc3c2/C=N\OCc2ccc(Cl)cc2)C1 12859420 PPGRPWXUJBTSTG-KBEBEBKOSA-N 466.921 5.131 30 40 JKEB COc1cccc([C@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CC(C)(C)C3)c1OC 13567840 URIDNOYBHIPLOB-QGZVFWFLSA-N 453.966 5.829 30 40 JKEB COc1ccc([C@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4ccccc4C)N32)cc1 14092639 JEUZXPRMKWBCOW-VSMOEHSHSA-N 464.447 5.283 30 40 JKEB CN(Cc1ccc(F)cc1)C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 14637106 RYTZRWXVVKGFAL-UHFFFAOYSA-N 465.497 5.590 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1OC 16751186 OGPIRDRVSFCUTK-SANMLTNESA-N 467.521 5.154 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)ccc1O 16751482 NSDJWBJVYJKRNA-JFLMPSFJSA-N 476.533 5.752 30 40 JKEB CCOc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18200068 RIMJXYVXUWJJSO-KOSHJBKYSA-N 467.525 5.116 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 20219863 LYKDVAPDWYWMSO-QFIPXVFZSA-N 482.964 5.015 30 40 JKEB Cc1ccc(OCc2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)c(C)c1 27794132 DXUIOIXZHWDIKH-UHFFFAOYSA-N 478.596 5.654 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\CCc1ccccc1 28615400 TZAZUJUUGUOMOU-SLJQUXCSSA-N 467.660 5.771 30 40 JKEB CCOc1cc(C#N)cc(Br)c1OC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 32971914 JRNAECHHLOEKSC-NRFANRHFSA-N 493.357 5.186 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1 97953909 PMUWRKPNBUBVIG-HSZRJFAPSA-N 478.054 5.519 30 40 JKEB CCn1c2ccccc2c2cc(/C=C3/S/C(=N/c4ccccc4)N(Cc4ccccc4)C3=O)ccc21 101505352 QZMVTSRLBCTWRZ-GLVFWTRYSA-N 487.628 7.619 30 40 JKEB Cc1nn(-c2ccccc2)c(O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 101873013 UQYPXOLNWMVDDB-SANMLTNESA-N 495.501 5.376 30 40 JKEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1 102600135 SHSAUIYMECMOII-JBCNATCCSA-N 498.760 5.737 30 40 JKEB C=CCN(C(=S)Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O 102834467 IZMIVWZHWJVVMY-NRFANRHFSA-N 472.010 5.036 30 40 JKEB CCOC(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 103627137 RWMKMEMLJHMGER-BGABXYSRSA-N 495.564 5.206 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3ccc(F)cc3)NC1=O)[C@H](C)CC(C)(C)N2C(C)C 223603423 JIUALKZDPCCDEE-SUVVMJBMSA-N 451.611 6.526 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 408587866 AKETUDQOFUCYJJ-LGJNPRDNSA-N 451.866 5.258 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2C)cc(Cl)c1OCc1ccc(Cl)cc1 408652981 ITIZDRUSXGKCEI-MZJWZYIUSA-N 469.372 6.304 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C/c1ccccc1OCc1ccccc1 408752485 ITNKCHDQWUEEFV-KGENOOAVSA-N 465.372 5.920 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)S2)cc1 408818019 ZAGQNCDAZLBAEH-UUYOSTAYSA-N 479.989 5.900 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccccc1 408909646 HOYGONMXFZJFQU-VOYPSTMSSA-N 457.382 7.266 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2C2CCCCC2)cc1 408911927 LAAPKIDHRPILEW-JUMVDPBBSA-N 450.560 5.395 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)N2C(C)C)cc1 408912324 NBUIQWMFGMMLDF-CQQKDQNOSA-N 464.675 7.308 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2CC(C)C)cc1 408912540 NOMIENLEJRERTO-GIEPNVOJSA-N 456.611 6.834 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)ccc1OCc1ccccc1 408912872 OKVNHSZUOWADSJ-AGPWXHRDSA-N 486.637 6.851 30 40 JKEB N#CCOc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408916854 ZYOJAOOSUNITNO-YKQZZPSBSA-N 465.578 6.685 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=O)N2C)cccc1C(=O)O 408931218 IOGSYUNAJQWXSW-VDJWSQCXSA-N 451.935 5.371 30 40 JKEB O=C(Oc1ccccc1/C=N\Nc1nc(-c2ccccc2)cs1)c1ccc(Br)cc1 408989166 SJGGWWBGMXDOGB-QFEZKATASA-N 478.371 6.238 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O 408997729 OGZYIJOSGPZZGA-ZHZULCJRSA-N 461.495 5.188 30 40 JKEB C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OCc1ccc(Br)cc1 409112042 APDHFJCOAMNWDF-UHFFFAOYSA-N 480.446 7.384 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)C1=O 409139445 NOXJVWOULZBQOZ-JAIQZWGSSA-N 451.345 5.122 30 40 JKEB C#CCOc1c(Br)cc(CNc2ccc(Cl)c(Cl)c2)cc1Br 409196842 RLOZUEYDCBTYCN-UHFFFAOYSA-N 463.984 6.143 30 40 JKEB C#CCn1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c2ccccc21 409277105 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30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(F)cc2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037874746 ASPVHCYKKQSVKH-GJLBYMJHSA-N 463.343 5.878 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 678966 FOORBQMDFHFEIA-BVZFJXPGSA-N 481.976 5.282 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 708850 FCIMAGNJPMTITG-DXPJPUQTSA-N 489.369 6.157 30 40 JKEB Clc1ccc(/C=N/c2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)cc1 2071426 PMRKESKLHUVNCM-BHGWPJFGSA-N 493.131 7.157 30 40 JKEB CCc1cccc2c1NC(=O)/C2=C1\S/C(=N\c2c(C)cccc2C)N(c2c(C)cccc2C)C1=O 2073875 CRMUTYYLAREFBI-PACSNVKZSA-N 481.621 6.614 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OC 2078369 URPKMVJYHUGVNU-UHFFFAOYSA-N 481.633 5.426 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(C(=O)NCCN(CC)CC)cc1 2677331 PUFZTCHHGFLELP-FVDSYPCUSA-N 469.054 5.360 30 40 JKEB CCOc1c(I)cc(/C=N/c2sc3c(c2C#N)CCCC3)cc1OC 3668083 KTTDDDKTFQDPJG-SSDVNMTOSA-N 466.344 5.261 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(Cl)c1 4764154 ZFVQNKGLXSUZHH-AECOYVPUSA-N 486.008 5.219 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1Sc1cccc(C(F)(F)F)c1 8857346 GQRDWIGULJTGOY-UHFFFAOYSA-N 458.814 7.462 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccc(C(C)(C)C)cc3)c2)SC1=S 8872405 FLQVZJYAWHZUFG-XLNRJJMWSA-N 453.629 5.829 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9270339 DHQGGZGGIPPLNX-QFIPXVFZSA-N 474.538 5.606 30 40 JKEB C/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1)c1cccs1 9304768 WTZJSWCRZWHEON-PYHKUYJSSA-N 499.596 5.294 30 40 JKEB O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9331716 ROYCXDIKYKNQDS-JEOXALJRSA-N 480.824 5.644 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9379972 SCVMWBMZUYSEGV-JOCHJYFZSA-N 499.441 5.211 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@@H]3c3ccccc3)cc2)c1 9461162 GUABZXZLTSQKIZ-XMMPIXPASA-N 497.576 5.517 30 40 JKEB COc1cc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC 9731807 WNWJHVNTNYRMQQ-QFIPXVFZSA-N 494.979 5.282 30 40 JKEB CCCC/N=C(\c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccco1 12419344 WFRCLYLZESZLCQ-HPNDGRJYSA-N 461.587 6.234 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](c2ccc(C(C)C)cc2)C(C)C)nnc1-c1ccoc1C 12802406 GIEIJGWKKVZZBI-HSZRJFAPSA-N 452.624 5.762 30 40 JKEB COc1ccc(Br)c(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)c1O 16348762 CRMMTCNCRHOWRJ-WYMPLXKRSA-N 453.361 6.499 30 40 JKEB C=CCNC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(OC)cc4)cn13)CCCC2 22145259 FCVAMZJQCREKME-UHFFFAOYSA-N 455.558 5.344 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)c(C)c1 24080614 FTEUBGZPNAPQQT-DEOSSOPVSA-N 485.024 5.357 30 40 JKEB C=CCc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 27792553 POQCRSIVOLJPCA-HSZRJFAPSA-N 451.570 5.673 30 40 JKEB CSc1nc2nc(C)c(CCC(=O)Nc3ccc([C@H](C#N)c4ccccc4)c(Cl)c3)c(C)n2n1 32931749 HZCFZWPMWCATNU-OAQYLSRUSA-N 491.020 5.343 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3ccc(C)cc3)c2c1 35164034 UWEABTLWEDCDSD-BVEXFFHSSA-N 492.575 5.706 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 59387394 AKUWOWGGFIQFFT-AFUMVMLFSA-N 484.002 5.986 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl)CCCC3 59433759 QHSOPHAOLVIJCL-KVSWJAHQSA-N 484.408 6.105 30 40 JKEB COc1ccc(C(=O)CSc2nc(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)c2C#N)cc1 72333699 HEXCUIQGQPOZPN-UHFFFAOYSA-N 496.588 6.288 30 40 JKEB O=C(O)c1cccc(-n2cccc2/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1 100323322 PHJZUCMCXCKLDH-BVGVAWRYSA-N 469.522 5.573 30 40 JKEB CCOC(=O)Cc1ns/c(=N/C(=N/c2ccccc2)c2ccc(C)cc2)n1-c1ccccc1 101219464 PHCVJACQNFGODP-NBHCHVEOSA-N 456.571 5.027 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(CCc3ccccc3)C1=O)S2 102143687 IKIHDOMLZAIEDN-GZCDXWOBSA-N 487.650 5.781 30 40 JKEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102497743 QFVRXJWLZSUWAF-MOBKVPTQSA-N 490.512 5.079 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(F)cc3)cc2)c1 102727026 XLMNVAIZXRFNHJ-UUALVTFQSA-N 497.522 5.928 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 205756847 ZTEZMXBAVCRWNY-LDADJPATSA-N 477.323 5.093 30 40 JKEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1 226341694 FKJFHVCQRHYVIY-ZHACJKMWSA-N 455.735 6.024 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]12C 253617471 OGQSCKVJUCZPJK-MMRCAJIWSA-N 490.772 9.256 30 40 JKEB CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@]21C 334162494 OOLLAFOLCSJHRE-YDEJANJOSA-N 475.629 5.543 30 40 JKEB CCCCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 408541387 ZISWSMLPWBXWNW-HBWSULCGSA-N 486.637 7.463 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3ccc(O)c(OC)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408723593 XKQKQSXKYUCTFK-CVKSISIWSA-N 459.527 6.413 30 40 JKEB C=CCOC1=CC[C@@H](C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)C=C1 408737093 IHFPMGRZAJYBOH-QFIPXVFZSA-N 494.595 5.881 30 40 JKEB CCN(CC)c1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1 408748536 DSCBBGARMFFJBL-QGOAFFKASA-N 477.371 5.029 30 40 JKEB O=C(Cn1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)c2ccccc21)Nc1ccccc1 408763270 RXWVOYVMRMMWAX-YDZHTSKRSA-N 486.984 5.825 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(OCC)c2)C(=O)N1CC 408850585 OPVKQRDOWCHQEN-BLEOTABNSA-N 460.599 6.130 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)S1 408876483 PGQANADKUCDDGU-MYYYXRDXSA-N 474.582 5.791 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OCC 408902766 REDXSZKVKOWKTI-XDHOZWIPSA-N 474.401 5.266 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)S/C1=N\c1ccccc1 408906362 IQSLMSVMDYLUFS-NZQUJZJYSA-N 496.224 5.931 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1Br 408906775 KFMWAUIPSZNFKD-QVGARYPSSA-N 493.426 6.823 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O 408911879 OVFOBHHJSLBWGZ-FHANCIAUSA-N 478.617 7.433 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccccc3F)c(I)c2)cc1 408913210 UDFLCHRDRXFCCE-FMCGGJTJSA-N 491.260 5.364 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)S/C1=N/c1ccccc1 408930266 UUPAUUCFAYWBKU-JDQSIPCVSA-N 496.430 5.880 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cccc(Br)c4)o3)S2)cc1 408962419 RRPVMGIGGCLCID-XDHOZWIPSA-N 455.333 5.609 30 40 JKEB Cc1nc(N)c(C#N)c(-c2ccccc2OCc2ccc(Br)cc2)c1-c1ccccc1 408982422 XVPQZRNTTWFSGH-UHFFFAOYSA-N 470.370 6.519 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1 409085223 YOMUIXPZMCWZDC-NDENLUEZSA-N 451.881 5.801 30 40 JKEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 409101968 CDCGRQFRMVQMPT-RWPZCVJISA-N 475.936 6.076 30 40 JKEB Brc1ccc(COc2ccc(/C=N\c3ccc4c(c3)OCO4)cc2)c(Br)c1 409186422 BVWKVQZBHZFBAM-MYKKPKGFSA-N 489.163 6.270 30 40 JKEB Brc1ccc(COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2)cc1 409211165 NAGVIVMFHLWBJZ-MTDXEUNCSA-N 458.355 7.571 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)S/C1=N/c1ccc(F)cc1 409254336 WWLNEQSWKCHBGQ-OOTVXXDJSA-N 494.548 5.774 30 40 JKEB Cc1cccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)c1C 409254700 IJYHCYMCOFZAER-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)C2=C1CCCC2=O 409265107 MQRAFHRMPQAZEE-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)CC 409281923 FMOUPZOLLWCIKW-CYBMUJFWSA-N 492.801 5.579 30 40 JKEB CCc1ccc(-n2c(C)cc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2C)cc1 409282625 PGNHMYSMCSMVAT-UHFFFAOYSA-N 491.433 6.135 30 40 JKEB CC(C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409304422 KCOFPECMUHNCOC-UHFFFAOYSA-N 494.517 5.818 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC)c2ccccc12 409316554 ZIEGWSLXRYSYGT-UHFFFAOYSA-N 465.395 5.667 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)Sc2ccccc21 409326625 MNTYYZZPBXIGQI-FBHDLOMBSA-N 492.221 7.664 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OCC 409328279 RFFVTCSUFWEZPN-MOSHPQCFSA-N 460.020 6.326 30 40 JKEB C#CCOc1ccc([N+](=O)[O-])cc1/C=N/c1oc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)c1C#N 409360637 BKZPTHCADQLUOH-FDAWAROLSA-N 475.504 6.773 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2cc(Br)ccc2OCc2ccc(F)cc2)cc1 409377271 HHWIYOGMZBOPAE-ZMFRSBBQSA-N 471.326 5.465 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O 709511 HHAJOOMOZWPCHI-ONOMSOESSA-N 468.553 5.990 30 40 JKEB CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)c1C#N 866725 TUPVXPRELFTDSZ-XJKSGUPXSA-N 465.526 5.661 30 40 JKEB C=CCn1c(C)c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 1007590 RSRSRUWXYRIRIL-BKUYFWCQSA-N 467.388 6.135 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 1439760 BPTPOYZFHIFSDT-IDISGSTGSA-N 485.605 5.601 30 40 JKEB O=C(C1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1)c1ccco1 1440357 ROYJQLKWYQUYDC-RUZDIDTESA-N 499.364 6.379 30 40 JKEB O=C(NC(=O)c1ccccc1Cl)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F 1799253 MSKKVOMQMDXPDB-UHFFFAOYSA-N 474.785 6.184 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 2067168 ZTYLSXLXWOFNCZ-QHCPKHFHSA-N 459.458 5.671 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 2074404 IYYFAICGGVMCHI-CCLHPLFOSA-N 491.584 5.114 30 40 JKEB O=C1C(=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C(=O)c2ccccc21 3664545 CKLIPQKWENRBTM-UHFFFAOYSA-N 488.164 6.798 30 40 JKEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1C 8815773 MENCWTOGENZPKM-WSDLNYQXSA-N 457.511 5.110 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1Cl 8836661 JHNDYXWIRPICLT-QGZVFWFLSA-N 460.964 5.266 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(F)c3)sc2c1 8905389 CBGVLPVUVMDZOZ-FQEVSTJZSA-N 464.474 5.210 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1C 8915047 VHKKDYMZMAFGDI-RUZDIDTESA-N 498.604 6.321 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 9043678 QVDBEEXDJJTRFW-IBGZPJMESA-N 469.722 5.280 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 9375218 JXAAXQIFDARDGC-MYYSRTQBSA-N 494.374 6.095 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1Cl 9460769 XOLDECQCZKFBAB-IBGZPJMESA-N 459.285 5.081 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCc2ccccc2)cc1 9805252 VZIKJQHLGLWLLB-INJOXJOKSA-N 486.615 7.554 30 40 JKEB COc1ccc(NC(=O)[C@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 9805450 PRUKDVUXNJWOKX-MLNTVTBVSA-N 473.598 5.288 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccccc1 11869272 AMBGQTASRFMHAR-IGSWSUAKSA-N 452.865 5.779 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2cc(C(F)(F)F)ccc2Cl)cc1 12564538 YBWVCAOJMRBAIE-QHCPKHFHSA-N 499.964 7.362 30 40 JKEB C=CCN(C(=O)CSc1nc2ccccc2o1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 12615725 XMAFIDZQZIXGMJ-UHFFFAOYSA-N 489.666 7.310 30 40 JKEB C=CCn1c(C)nnc1SCC(=O)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 12903486 USRVRTWZWKUVIJ-UHFFFAOYSA-N 454.615 5.001 30 40 JKEB C=CCn1c(SCC(=O)c2c[nH]c3c(CC)cccc23)nc2scc(-c3ccccc3)c2c1=O 13130387 KMLSWPANKZQPHD-UHFFFAOYSA-N 485.634 6.330 30 40 JKEB COc1ccccc1N(CCC#N)C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 13527325 RRYXVIHEXWLWHT-UHFFFAOYSA-N 495.674 5.483 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1C 13573823 CWRGGHCZVVTBGX-UHFFFAOYSA-N 481.533 6.476 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133824 LOJQYCYOCWEXPW-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3F)c2c1 15920367 JTPAZKBVFARDNQ-QHCPKHFHSA-N 476.529 5.198 30 40 JKEB CCOc1ccc(Br)cc1/C=N/c1sccc1C(=O)NCc1ccc(Cl)cc1 20177072 QKEIYKPMXTXWKM-DHRITJCHSA-N 477.811 6.243 30 40 JKEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 23968734 OEABVVBTARWKTO-UHFFFAOYSA-N 457.918 5.178 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1C 24081084 LYMSCBFYFVRKRY-SANMLTNESA-N 478.633 5.437 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2C)c1 27650951 FRDAQKIRQYVBDF-UHFFFAOYSA-N 475.492 5.042 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4cccc(Cl)c4)c3C)C1=O)cn2C 28182470 CEVDBKFJXCTWJK-ROTLSHHCSA-N 459.929 6.344 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3F)c2c1 35165010 HONNOGVIWSRMMJ-AREMUKBSSA-N 484.527 5.445 30 40 JKEB CCN(CC)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c(NC(C)=O)c1 35225533 ALCPGKLSBNKIGH-UHFFFAOYSA-O 457.642 5.198 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccccc1Cl 59104184 XTGWBONTMNISTA-SXVBQMOPSA-N 456.995 5.578 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)ccc1O 59461273 JXDLAULDJZGFTK-YSURURNPSA-N 490.393 7.260 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc2s1)C(=O)Nc1nccs1 59488176 ORLWZEALEZMSDM-ZOCVZFIWSA-N 485.572 5.237 30 40 JKEB CCCCCCCCCCOC(=O)C(=Cc1ccc(O)cc1)C(=O)OCCCCCCCCCC 59664106 PIAALJDWLPEXEO-UHFFFAOYSA-N 488.709 8.143 30 40 JKEB C=CCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 100366493 VRLSPELHKZIVOR-KMYCZMAVSA-N 452.635 6.015 30 40 JKEB Clc1ccc(/C=N/c2ccc3nc(SCc4cc(Cl)ccc4Cl)sc3c2)cc1 100399369 XWUZSANGQBXISV-OPEKNORGSA-N 463.842 8.299 30 40 JKEB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCCCC1)C2 100744500 CAFLOWWGYFEBFJ-KFUBTGLYSA-N 474.706 5.503 30 40 JKEB biogenic O=C1C(c2ccccc2)=C(Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccccc21 100946915 UAYFCLVWLYEALV-UHFFFAOYSA-N 463.377 6.176 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\C)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 101645623 XJACCUPVJPUKKL-VJNSTGJUSA-N 451.375 5.503 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3)cc2)c1 102558403 OLWPFSZHMJCRCY-SBXHHDGASA-N 482.561 5.657 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102696075 LYWRPIROZQVIQC-HOGKFDNTSA-N 474.538 5.477 30 40 JKEB Clc1c(Cl)c(/C=N\N=C\c2ccco2)c(Cl)c(Cl)c1/C=N\N=C/c1ccco1 104098857 WKTXZKFKUSWSFE-HCYFDGSJSA-N 456.116 6.392 30 40 JKEB O=C(O/N=C1\c2ccccc2/C(=N/OC(=O)c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1 253576930 WLHQZKSEQYDBLH-PRHSQSLTSA-N 460.489 5.606 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 408574737 CISMGQGEAPXMKE-UHFFFAOYSA-N 496.346 5.872 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4)c3C)S2)cc1Cl 408738760 NWMMSWHADDDBKY-FBHDLOMBSA-N 456.398 6.601 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 408751828 CKITZRRVQRQDJT-VXLYETTFSA-N 474.325 6.362 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(F)cc1 408899016 RVIVGZXYXSYABA-UHFFFAOYSA-N 496.962 6.585 30 40 JKEB CCOc1c(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cccc1OC 408913299 PVYJMZCWRODUNA-FFTYPLOUSA-N 464.631 6.593 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408913841 RRNVWQDYWIVGKP-DRSSFZSDSA-N 486.637 6.905 30 40 JKEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 408913981 WRRPXZJBLKBLMT-UHFFFAOYSA-N 480.545 6.616 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1cccc(C(=O)O)c1 408914442 PWEFTWREBOIQTE-FDAWAROLSA-N 452.598 7.011 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc(Cl)c1OCC 408930828 COSVLCUGCMCAKP-XYFUTXSQSA-N 474.966 5.378 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br)Nc1ccccc1 408931772 QCFNYPIXBSADOW-WPWMEQJKSA-N 494.389 5.054 30 40 JKEB Cc1oc(/N=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)c(C#N)c1C 408949144 DVNORCYEXHDZEI-OPEKNORGSA-N 488.179 6.623 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)o1 408960776 IVTAHNGJNIAQIR-OTGOLFGCSA-N 461.543 5.253 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc(C)c4)c(Br)c3)S2)cc1 408966488 OSTLTAYXNAAYMQ-OEAKJJBVSA-N 493.426 6.537 30 40 JKEB CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1OCC 408971862 MOFMSDRGUCDKJW-VUTHCHCSSA-N 476.642 7.207 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(C)c1 409098255 ODTAWVDCYZAVJP-DHRITJCHSA-N 485.338 5.484 30 40 JKEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccccc1 409159380 ZNEHLKMZUXSMEE-ZVHZXABRSA-N 456.523 5.382 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2cccc(Cl)c2)nnc1-c1ccccc1 409189628 LVXQLUPAHNINPB-MFKUBSTISA-N 463.950 6.428 30 40 JKEB Cc1nc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n[nH]1 409194024 KIILVYXPRCQHGD-HURLIOHXSA-N 480.619 6.007 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)ccc1Cl 409216574 JLHZNSXSHAINJG-KKMKTNMSSA-N 481.961 5.309 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCc2ccc3ccccc3c2)S1 409234975 BOIDHSRJLPCSGD-WGOQTCKBSA-N 485.008 7.272 30 40 JKEB C#CCOc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc1OC 409333031 AVSQUBALCGVDFM-UHFFFAOYSA-N 459.365 5.116 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409355052 IQFJGHBTCKIMPJ-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1Br 409371187 GTMCOPHPHSOUIW-DHRITJCHSA-N 463.360 5.955 30 40 JKEB CCCCCCCCCCC[C@H](CC(=O)[C@@H](CCCCCC)C(=O)OC)O[C@H]1CCCCO1 503983418 RYBPPYGMJPYBFL-SLQPCKNISA-N 468.719 7.538 30 40 JKEB in-vitro CC[C@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531297034 DAKAWUPNUHOWPO-ZXMFKWPASA-N 490.829 6.385 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2CC)c1C 1531327071 XHTCSJFBLSWRCI-LQKURTRISA-N 491.433 5.964 30 40 JKEB CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccccc2)cc1 685696 KSXUUEVWOWFWOE-DLLPINGYSA-N 479.624 6.453 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C)cc2)nc1C 702927 VDLHTWXHQIAXQR-NRFANRHFSA-N 472.522 5.492 30 40 JKEB O=C1C[C@@H](c2ccc(Cl)cc2)CC(Sc2ccccn2)=C1CS(=O)(=O)c1ccccc1 1405113 KKLCSPGHTAQTHB-GOSISDBHSA-N 470.015 5.702 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1 1445961 OHTYWRPRVONGKR-AWEZNQCLSA-N 488.059 6.073 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc([N+](=O)[O-])cc3)c2C#N)cc1 2057102 KIUIZJAAZGSNPM-UHFFFAOYSA-N 453.523 6.496 30 40 JKEB O=C(Nc1ccc(F)cc1F)c1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O 3134465 YANOXVPOROQODC-UHFFFAOYSA-N 476.323 5.465 30 40 JKEB Cc1cc(I)c(O)c(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1 3193566 BPUDRTDMCKTORJ-BHGWPJFGSA-N 484.293 5.878 30 40 JKEB CCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC)cc2)cc1 8383553 DJMLTASXHIZBGN-VXKWHMMOSA-N 498.616 6.133 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1Cl 8820880 PIUPMBCXSQTTMR-IWIPYMOSSA-N 479.001 6.518 30 40 JKEB CCOc1ccc2nc(Cl)c(/C=N/Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)cc2c1 9427339 KJRIEEKGFWBCRL-WKULSOCRSA-N 488.378 6.997 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)o1 9507634 NZLLTZQPTWPVIE-RUZDIDTESA-N 475.541 5.090 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2C)cc1OC 9546516 NXTNRTFJWFGPKK-VKGTZQKMSA-N 465.553 5.778 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1C#N 12364004 OIQBXGZWTJSJFD-RPPGKUMJSA-N 496.321 5.048 30 40 JKEB CC(C)c1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1 12401722 RXCFXAQOYBELKZ-YCNYHXFESA-N 451.614 6.190 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 13827498 QGJZLNKBHJESQX-HNQRJPRZSA-N 456.711 7.090 30 40 JKEB biogenic,in-vitro Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)c1 13881091 OOHZXBAOYRSDNY-XKZIYDEJSA-N 480.431 6.365 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OCC)c2)SC1=S 16688920 VMPXRFZFVWTZSK-HMAPJEAMSA-N 482.627 5.107 30 40 JKEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(N3CCC(c4ccccc4)=N3)cc2)NC(=O)N1 27515763 FKPCPHGEFYSSJF-VWLOTQADSA-N 470.960 5.465 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1ccc(C(=O)O)cc1 35656670 ACDDLSFSQQSECH-BVGVAWRYSA-N 458.539 5.588 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc2ccccc12)c1ccc(Cl)cc1 59435458 IJHTXBNNBREJBK-LUJVFJMUSA-N 453.973 6.260 30 40 JKEB Clc1ccc(/C=N/c2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)cc1 59461277 QSIYMIQUETVKPM-OPEKNORGSA-N 463.842 8.299 30 40 JKEB Clc1ccccc1COc1ccccc1/C=N/C1=N[C@H](c2ccco2)[C@H](c2ccco2)S1 59461389 KCKFVXCKFICWET-SZCPUGKMSA-N 462.958 7.109 30 40 JKEB Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 59475154 YPSPDFYGBWCCPC-ZVHZXABRSA-N 450.361 6.391 30 40 JKEB O=C(Oc1ccc(Cl)cc1Cl)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576110 ZUWZGEJUGTZUFF-MRVPVSSYSA-N 475.037 5.934 30 40 JKEB CCOc1ccc(C2=C(/C=N\CCc3c[nH]c4ccccc34)[C@H](c3ccccc3)c3ccccc3O2)cc1 100739306 RQQDUZXTKLMGQJ-GOTMNAEBSA-N 498.626 7.816 30 40 JKEB Cc1cccc(NC(=O)[C@@]23CC[C@](C)(/C(=N/OC(=O)c4ccc(Cl)cc4Cl)C2)C3(C)C)c1 100868685 ULFRGIUWAHWEPD-SQNFLYNLSA-N 473.400 6.670 30 40 JKEB O=C1CN2C(=C1c1nc(-c3ccc(Br)cc3)cs1)NC(=O)c1c2sc2c1CCCC2 101062422 YDWZCCRIZNXCAZ-UHFFFAOYSA-N 498.427 5.014 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Oc2ccccc2)c1 102449818 QUTCSFQQCFJICS-VWLOTQADSA-N 477.564 6.159 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 102707097 UHMRMPKUZUIYLR-ZHHPLPSFSA-N 498.560 5.272 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1 102799025 SEIHMZDPRJYBQD-MOBKVPTQSA-N 487.512 5.404 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccc(Cl)c(Cl)c2)N(C2CCCC2)C1=O)Nc1ccc(F)cc1F 102961096 KWXLGJJBZTXZPB-AZINHNKBSA-N 498.382 6.175 30 40 JKEB O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C\c1ccccc1O 104117474 BUXWGKGRZZJOEZ-IKVSSSITSA-N 467.590 5.990 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=C3\S/C(=N\c4cccc(C)c4C)NC3=O)c2)cc1C 107632125 XFWDTJOAZNAGOB-MYYYXRDXSA-N 485.609 5.829 30 40 JKEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cc1OCC 408633863 QBFKAGQIEUQQAC-QNGOZBTKSA-N 485.993 5.800 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1 408738375 KKIBGZOZBUUNSR-UCQKPKSFSA-N 494.016 6.124 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cc(C)cc(C)c4)NC3=O)c2C)cc1 408742365 ONTYDVOUVKDGQL-OEAKJJBVSA-N 459.571 5.389 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408819977 SFQXCXIYTFHUCH-NDEPHWFRSA-N 497.978 7.761 30 40 JKEB C=CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408845349 WDOPAPCVHHOKQT-FQEVSTJZSA-N 470.352 5.690 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cc(C)cc(C)c1 408898603 QGFRVSBQRAELIV-UHFFFAOYSA-N 471.597 5.982 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc(Cl)c1OC 408899044 SBRZNMSVRGFCGN-UHFFFAOYSA-N 473.997 5.197 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1OC 408909673 HQUHYBNZVNAVOP-HNEFAFEWSA-N 468.575 5.285 30 40 JKEB CCOc1ccc(Br)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408916360 WPYWFOPPJNDHDS-YSMPRRRNSA-N 483.431 6.791 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(F)c3)c(OC)c2)C2=C1CCCC2=O 408924969 RXQKMDANFJIHFA-UHFFFAOYSA-N 475.560 5.847 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(OC)cc1 408931480 MEQXWVASFQLXAS-YWROOUKNSA-N 479.514 5.114 30 40 JKEB Clc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)ccc1OCc1ccccc1 408945200 WEHQFYQIIKUSKF-WKLXQTPASA-N 491.034 8.496 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc([N+](=O)[O-])c4)c4ccccc34)S2)cc1 408949229 ACWMVTPUGGLIPJ-MFKUBSTISA-N 498.564 5.888 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc4ccccc4c3)S2)cc1 408965817 MIDYAWXSFJCQEP-YZSQISJMSA-N 466.562 6.319 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)ccc1C 408990122 MQRQDYBBVCHPDQ-UEPMLGSLSA-N 497.447 7.736 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O 409005433 ZYKGIXLUJYDOPZ-YBEGLDIGSA-N 450.343 5.546 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O 409070541 ZNRIDJXAHWUNAP-RGVLZGJSSA-N 474.376 5.567 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)cc1 409072088 AYIFUTYPVZKGBX-UHFFFAOYSA-N 498.984 5.544 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409073009 WTPDRHAFLODMFC-XDHOZWIPSA-N 474.376 5.567 30 40 JKEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Br)c2ccccc12 409128987 QGSGDCWTZGDZLR-UHFFFAOYSA-N 456.339 6.472 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 409199437 CQPCEXBGWJQEJP-XHPQRKPJSA-N 485.605 6.282 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccccc1F 409207936 CWNAHHIVDSIWDH-AFUMVMLFSA-N 475.301 6.159 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCc1cccc2ccccc12 409213424 UVHLTRYYRICEKO-OKCVXOCRSA-N 464.392 8.183 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1Cl 409264479 FZCXCYGVEXPXJF-UHFFFAOYSA-N 491.971 5.794 30 40 JKEB O=C(COc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccccc1 409264747 RTSDYXHTVDSVSA-UHFFFAOYSA-N 476.960 5.059 30 40 JKEB Cc1ccc(-n2cccc2C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409274220 CBDBBDLHPGAIKD-UHFFFAOYSA-N 472.470 6.064 30 40 JKEB C[C@@H](Oc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)C(=O)O 409285006 VEMCVLCTWMGMSP-OAHLLOKOSA-N 487.899 5.197 30 40 JKEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409292083 RWQONDLCFDCIOP-UHFFFAOYSA-N 498.970 5.976 30 40 JKEB COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(OC)c1 409303966 PFHCKPYGJBRWFP-UHFFFAOYSA-N 470.367 5.106 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409359063 MHJDTPQBYULSOP-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB CCCCCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330221 OUVBGCIAGDRXMY-PFONDFGASA-N 478.430 9.347 30 40 JKEB Clc1ccc(C/N=C2/NCCCCCCOc3ccccc3Oc3ncccc32)cc1Cl 643589036 PHAICDWGPLHTGB-UHFFFAOYSA-N 470.400 6.670 30 40 JKEB O=C1CCCC2=C1c1c(ccc3ccccc13)N[C@H]2c1ccccc1I 647111 IPOVLDVMIIJSKZ-QHCPKHFHSA-N 451.307 6.118 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 1080971 DIFYGUHBLOEHEO-MHZLTWQESA-N 473.613 5.864 30 40 JKEB C=C(C)Cn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCCC3 2268676 CNWSOGRSFFGUTQ-UHFFFAOYSA-N 493.654 5.081 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nc2sc(C)c(C)c2c1=O 2398035 VPLLRHQPPQIANK-UHFFFAOYSA-N 478.437 5.063 30 40 JKEB CCN(CC)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4046323 YVRVHYUMVLEKKZ-MUUNZHRXSA-N 486.656 5.923 30 40 JKEB CCc1ccc([C@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1 4636549 OAKZTYVNCKNHTF-QHCPKHFHSA-N 488.937 6.528 30 40 JKEB CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 8413379 FGOTVVMDZWEIOF-AREMUKBSSA-N 472.633 5.479 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 8996905 FPGVIAFICJURJO-NRFANRHFSA-N 481.346 5.652 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccccc3)ccc2O1 9357553 JZQVCGZPFZSDQL-PSLXWICFSA-N 486.524 5.542 30 40 JKEB O=C(/C=C/c1cccs1)C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 9367218 INYLYPVUPIVZKO-CSKARUKUSA-N 474.763 5.616 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 9380485 VGMAAHDXUTWKRF-AREMUKBSSA-N 493.644 5.942 30 40 JKEB Cc1cc2c(cc1C)N[C@H](c1cc(/N=N/c3ccccc3)ccc1O)C1=C(CC(C)(C)CC1=O)N2 9453632 YAVARXSYGGSVEI-JFQZWHKDSA-N 466.585 7.646 30 40 JKEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c1 9942569 OZCKGXJETOIOGF-NRFANRHFSA-N 491.588 5.411 30 40 JKEB CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1OC 12194686 VYYXHNNEMOWMTA-VUEBRRCKSA-N 453.608 5.162 30 40 JKEB O=C1/C(=C/c2c3ccccc3cc3ccccc23)S/C(=N/c2ccccc2)N1C1CCCCC1 15220128 SXFHYLUZEGQFKM-MIZDMFGMSA-N 462.618 7.930 30 40 JKEB COc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(C(N)=O)cc3)c2-c2ccccc2)cc1 16216047 WMWVERRYJZGNTL-QNKGDIEWSA-N 471.560 6.669 30 40 JKEB COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)cc3OC)cc2)c(OC)c1 17104991 ITTRKGJVIPWMBO-JOBJLJCHSA-N 458.510 5.513 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200594 DVNWJSJAKRHOGN-VLIAUNLRSA-N 485.462 5.110 30 40 JKEB COc1cc([C@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc(OC)c1OC 22611776 MXQRXTNMAIOCFG-HFASVGIHSA-N 491.547 5.122 30 40 JKEB O=S(=O)(c1ccc(-c2csc(N/N=C/c3ccc(Cl)cc3Cl)n2)cc1)N1CCCC1 26688826 DOTYLBFCVNTGET-FSJBWODESA-N 481.430 5.347 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OS(=O)(=O)c1ccccc1 59193885 RVEXTHQHZHPCOT-PCLIKHOPSA-N 479.583 5.341 30 40 JKEB CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@H](C(C)(C)C)C2 59720515 CCKMPERFZFNIMC-WMMCOQJOSA-N 495.088 7.954 30 40 JKEB CCOc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1OCc1ccccc1 59953657 VBJPNVJDJFZOKF-VUTHCHCSSA-N 487.581 5.611 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1 59959488 OSQJMUPHYOCYNJ-ONNMZWHZSA-N 456.546 5.485 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 100237259 KZFCFRZONSOCFZ-CKLXKANOSA-N 490.390 5.383 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(OCC)cc1 100259770 PGPZMXMOEHNQAV-AGSDWXNQSA-N 491.407 5.576 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1ccc(C23C[C@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1 100846533 ISBNBHDLTSIZJO-HKSYYJPNSA-N 457.617 8.086 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1OCC 101015134 WEIUBZQILONRIZ-GFXBCDTMSA-N 479.664 5.889 30 40 JKEB CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccccc1 102312654 XBKSZYXMIXCUOY-JZKNXDQKSA-N 474.693 9.023 30 40 JKEB Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21 102919816 FTTKFDCSVAEVNL-UCJPFRMTSA-N 495.575 5.611 30 40 JKEB CCOC(=O)c1c(/N=C\N(C)C)sc(Sc2ccccc2[N+](=O)[O-])c1-c1ccccc1 105911496 ADPSKHHGZSVUNY-UCQKPKSFSA-N 455.561 5.873 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408594015 DAPQGPKYKBZMIZ-STBIYBPSSA-N 471.513 5.723 30 40 JKEB N#Cc1ccc(COc2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)O)cc2)cc1 408634416 QXMYEFGFXWEJDZ-XKZIYDEJSA-N 489.940 6.058 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N(c2ccccc2)C1=S 408728962 BHJUSOFVSGXSGN-XMHGGMMESA-N 483.376 5.983 30 40 JKEB O=C(/C=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)c1ccccc1 408730775 HTZHFIWSIFBGTD-LTGZKZEYSA-N 459.976 8.361 30 40 JKEB Cc1cc(C)cc(Cn2cc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c3ccccc32)c1 408895867 IWBHTBVHRSSJDW-UHFFFAOYSA-N 451.566 6.434 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccc(C)cc5[C@H]5C=CC[C@H]54)cc3)cc2)c1 408944688 URIVKCOENDMKQE-OSGIXHFBSA-N 498.670 8.768 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4ccc(C#N)cc4)C3=O)o2)cc1 408985064 LETSOOVKNWFWKP-JJIBRWJFSA-N 472.500 6.076 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc2ccccc12 409032642 CSGXSZYMFBXWHR-AAPHRLRXSA-N 488.403 6.531 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCc1ccccc1 409064953 JOHXODGWGRVMBZ-UHFFFAOYSA-N 469.581 5.704 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)OCC)CCCC4)o2)cc1 409067412 XZXQAOMUIVNAIC-QRQIAZFYSA-N 479.598 6.771 30 40 JKEB Clc1cccc(COc2c(Br)cc(Br)cc2/C=N/c2ccccc2)c1 409202202 PZXPITGMGAOFPB-WYMPLXKRSA-N 479.599 7.195 30 40 JKEB CC(=O)Oc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409307843 VARXMZIXFOBPOC-UHFFFAOYSA-N 457.873 5.271 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c(Cl)c2)o1 409316523 YSKJSTYXOUYSMF-CQSZACIVSA-N 498.808 6.777 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1 409408240 XAWLCFQHWWBLKF-UHFFFAOYSA-N 476.492 5.433 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2cccc3ccccc23)ccc2ccccc12 409410084 YQBUBECXXXDWFR-WZLCXEIESA-N 472.544 5.713 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](C)O[C@@H]1c1cc(CC(=O)O)ccc1OCCCC 585263986 TWBFUWULPSKVLS-INPPHVCUSA-N 457.010 6.972 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccs2)cc1 1413527 QZDMCYYZAUYIQN-HSZRJFAPSA-N 458.539 5.059 30 40 JKEB Cc1ccc(S(=O)(=O)OC/C(=C(/c2ccccc2)c2ccc(Cl)cc2)c2ccccc2)cc1 1570038 YPHREQJJBWTFGZ-BYYHNAKLSA-N 475.009 7.013 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 2057155 PGXUPARUXQXBHM-MUUNZHRXSA-N 471.597 6.109 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 2309292 TYDRUPYSSPUKJS-HAHDFKILSA-N 475.639 5.961 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)nc1C 2704117 TYMUACFOMFRVOL-OAQYLSRUSA-N 486.549 5.267 30 40 JKEB Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Cl)cc1Cl 2995366 NHSWFBGBYDPIOO-LUOAPIJWSA-N 471.413 5.933 30 40 JKEB FC(F)(F)c1cccc(/N=C2\NC(=S)N(c3ccc(Br)cc3)C23CCCCC3)c1 3090106 FBOSWHIRLTWUKC-UHFFFAOYSA-N 482.369 6.596 30 40 JKEB C=C(C)CN(CC)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(OCC)cc1 3304553 UIVPAALCBRHHKA-UHFFFAOYSA-N 475.618 5.331 30 40 JKEB C=CCN(C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)S(=O)(=O)c1ccc(C)c(C)c1 3426203 WEIDJCIEOPTCPI-UHFFFAOYSA-N 471.582 5.173 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 4019579 PPSTTYVKXIGLTN-DWXRJYCRSA-N 485.536 5.027 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)cc1 5944471 XPRLMMPEYWIDPS-WKULSOCRSA-N 498.023 6.092 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(C)o2)cc1OC 6407911 ACBYBEAGYDHYOL-XHCCPWGMSA-N 479.573 5.166 30 40 JKEB CCCCCCOc1ccc(/N=C(CC)/C(CC)=N/c2ccc(OCCCCCC)cc2)cc1 8398128 UAPIXDVFJHGFDW-JWTBXLROSA-N 464.694 9.270 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 8440725 MRJXLUVMCRSMFH-QHCPKHFHSA-N 457.979 5.430 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2c(OC)cccc2OC)c(C)cc1C 8441844 GVMGHAOMHUSZKP-AREMUKBSSA-N 491.584 5.041 30 40 JKEB C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 8872419 WWININZSHVJXLN-XHPQRKPJSA-N 487.646 6.274 30 40 JKEB CCOc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 8895820 KCLIBMBBYNVYEV-BUVRLJJBSA-N 467.481 5.043 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 8896765 CJLSZWAQOKMXRY-QFIPXVFZSA-N 493.357 5.414 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9046842 QAOQIUUZUVGULY-HSZRJFAPSA-N 462.933 5.302 30 40 JKEB N#C/C(=N/Nc1ccc(Br)cc1)c1nc(-c2cccc(Br)c2)cs1 9075667 IIUPRZXPVSMBRZ-HAHDFKILSA-N 462.170 5.675 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3ccccc3Br)C3=C(CC(C)(C)CC3=O)N1CC2 9129015 NDPBAJPRJKOZSD-LJQANCHMSA-N 494.429 6.106 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@@H]2CC(C)(C)CC(=O)[C@@H]12 9355107 RGUCLKHGCDFNOL-AIGMYPEUSA-N 457.614 6.316 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccc(Br)cc2)cc1 9380664 ZLHFEJYVFWKXIS-QHCPKHFHSA-N 491.385 5.606 30 40 JKEB C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCC(Cc2ccccc2)CC1 9483246 QCPHOEPXQHPWBE-OAQYLSRUSA-N 471.645 5.432 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)S/C2=N\c2ccccc2F)cc1 9846490 JHBCNSKJGJCIBC-YRUIYKTESA-N 481.524 5.134 30 40 JKEB N#Cc1ccc(-c2csc(NC(=O)c3cc(Br)c(Br)s3)n2)cc1 9996189 RRACJNYKXVYXBO-UHFFFAOYSA-N 469.183 5.521 30 40 JKEB C=CCn1c(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)nc2sc(CC)cc2c1=O 13109052 QFSUOCDXMJUJMV-NRFANRHFSA-N 453.032 6.742 30 40 JKEB COC(=O)c1c(NC(=O)CO/N=C/c2ccc(Cl)c(Cl)c2)sc2c1CCCCC2 13148204 GCXKJBBRTFBWTK-AUEPDCJTSA-N 455.363 5.100 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)nnc1-c1ccncc1 14110560 LFBHAMPKBMKRRS-KRWDZBQOSA-N 494.690 5.565 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 14133314 LECJOSWZBPXPDB-UHFFFAOYSA-N 496.942 5.755 30 40 JKEB COc1ccc(/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)[S@](=O)c2ccc(Cl)cc2)cc1 16291571 AXPHKZYBVGLWFZ-ITDBHQKHSA-N 489.040 7.273 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)c1 16671695 IDBBOAOPSMZBJD-VHPZECMTSA-N 473.576 7.223 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)ccc1O 16751479 ZFIARAQQKPLEQN-VULFUBBASA-N 462.506 5.362 30 40 JKEB COc1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)c(OC)c1 19855677 FXBTVKYYBVJQKW-ZTKZIYFRSA-N 486.593 5.850 30 40 JKEB C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(Cc1ccccc1)C3 20841184 BUWWARPNWTVUQH-UHFFFAOYSA-N 475.639 5.292 30 40 JKEB CC[C@]1(C)Cc2ccccc2-c2nc(N/N=C/c3ccc(Cl)cc3)n(Cc3ccccc3)c(=O)c21 26895805 OLKDVFJYPASKLN-DOVJWMDHSA-N 483.015 6.282 30 40 JKEB C[C@@H](Oc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1)C(=O)O 59247932 CLYCQDPDVRGHKM-NOPKWRAJSA-N 472.566 5.211 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1ccccc1Cl 100507644 AUAKRTQFXFJBTG-JJIBRWJFSA-N 474.771 5.417 30 40 JKEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/Nc1nc(-c3ccc(I)cc3)cs1)C2 101579113 HEZMCODURBLNTC-FUZAMDATSA-N 451.377 6.029 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(C)cc3)sc2c1 102522427 ZWUJYXOLBSSECP-HOGKFDNTSA-N 474.538 5.531 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 102873523 UGUCJSCFQKVQNC-BUANBSPESA-N 488.996 6.501 30 40 JKEB O=[N+]([O-])c1ccc(/C=N\c2oc(-c3ccc([N+](=O)[O-])cc3)nc2SCc2ccccc2)cc1 104153947 HZKAYYLVXCTVLH-OYKKKHCWSA-N 460.471 6.201 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(OC)c(OC)c1 104360285 CMICOWQGWQYLIA-SLMZUGIISA-N 463.732 6.983 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)o1 108005850 KTKFBHANEBVHLU-HZPABMAHSA-N 492.641 6.891 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)s1 108993294 HHZFETWSZHIQGE-GVVDVGIHSA-N 450.372 6.085 30 40 JKEB CCN(CC)C1=C(C)C(=O)[C@@]2([Si](C)(C)C)[C@@]1([Si](C)(C)C)[C@]2(OC)c1ccc(C(F)(F)F)cc1 195781807 DLZPQSSSLSHOII-SGNDLWITSA-N 497.750 6.916 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)c2C)c1 408589114 KPYROPWPSLCMHY-FMFFXOCNSA-N 455.561 7.952 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408597337 YJWHEYKIAMIIJC-VFLNYLIXSA-N 489.786 7.047 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)S2)cc1 408759113 XYNTVGIQCUYQEA-QRVIBDJDSA-N 483.420 7.026 30 40 JKEB COc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2)cc1 408761511 GEOHFEAPLVGCBM-HMAPJEAMSA-N 493.972 5.258 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 408773022 OQOSYVDDAVIADA-PCLIKHOPSA-N 496.563 5.286 30 40 JKEB Cc1cc(C(=O)O)ccc1/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C 408780030 QMPZQLZZTDKEJR-FSJBWODESA-N 458.299 5.456 30 40 JKEB C/N=C1\S/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)N1C 408783079 JTKQRAKZWPBCGR-OWFIJMGISA-N 471.844 5.591 30 40 JKEB O=C1C(=Cc2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C(=O)c2ccccc21 408908346 BUPHLVUOVARIRV-UHFFFAOYSA-N 478.158 7.342 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 408928892 FSCVYDWLPZFPLY-YWIDBZNQSA-N 466.990 6.003 30 40 JKEB Cc1cccc(/C=C2\S/C(=N\c3ccc([N+](=O)[O-])cc3)N(CCc3c[nH]c4ccccc34)C2=O)c1 408932834 ZTYHNMJRMINXBO-YMURDISESA-N 482.565 6.231 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)cc2)cc1 408961578 NLUBWDZFEDGYBP-HYARGMPZSA-N 461.518 5.043 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc5ccccc5c4)cc3)S2)cc1 408963085 MJYCPGBZBOLPFG-YZSQISJMSA-N 466.562 6.319 30 40 JKEB CCOC(=O)c1ccc(N=C2NC(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)S2)cc1 408984333 GWCALHMWSAYQCH-QNGOZBTKSA-N 480.630 6.056 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccccc4Br)c3C)S2)c(C)c1 408998338 ITJRAPQJUWZJBU-LPYMAVHISA-N 480.431 6.365 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(Cl)c1OCc1ccccc1F 409057180 JNZYFGUMIORSTD-MZJWZYIUSA-N 482.968 5.886 30 40 JKEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)n2)c1 409072974 FQMWSBMSWBCZMT-RPPGKUMJSA-N 499.379 7.050 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1OC 409076655 BOMPIKSUNAHRDX-AQCJKUNZSA-N 480.630 6.190 30 40 JKEB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)c1 409102999 WZAVEWKTAOXFBD-HDWRAJSQSA-N 493.588 6.022 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 409122796 BRYUVXSEEWYYMF-FYJGNVAPSA-N 487.383 5.778 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cc(C)n(C3CCCC3)c2C)C1=O 409125113 MOKQEULVMXVMNK-KQWNVCNZSA-N 480.630 6.162 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)o1 409153927 IZQXJQQMOZVFDM-RGVLZGJSSA-N 463.902 5.147 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1 409211145 MYOMSKWDXSLWNQ-BRJLIKDPSA-N 458.739 6.439 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409216844 OXSCKOPMIAVCOL-ZMOGYAJESA-N 450.343 5.829 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)cc2)cc1 409239773 QGVGRFYVRBBBIA-OEAKJJBVSA-N 492.000 5.866 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1c(O)ccc2ccccc12 409278160 DODOAZLEYXSQLA-UHFFFAOYSA-N 465.896 6.204 30 40 JKEB CC[C@H](C)Oc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409289880 IUBKADIWTFGDKP-KRWDZBQOSA-N 471.944 6.523 30 40 JKEB CCCOc1c(I)cc(/C=C2/Sc3ccccc3C2=O)cc1OC 409316622 LQUXSFDUMMFGIE-GZTJUZNOSA-N 452.313 5.418 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(OCC)c1 409321711 HECWVTAXDAVHCP-UHFFFAOYSA-N 478.774 5.054 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O 409354318 CAAJUBRRBVMYEV-BOPFTXTBSA-N 450.741 5.908 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(C)cc1 409371504 WVFMLYPEKBOSEQ-DICXZTSXSA-N 452.938 5.615 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C(=O)O)cc1 1531303846 VJONGXOZXXVSAN-IXORVSQSSA-N 493.361 5.044 30 40 JKEB C[C@H](C[C@H](O)[C@@H]1OC1(C)C)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 2060990605 GBJKHDVRXAVITG-MTMHPQECSA-N 472.710 5.840 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N\c1ccccc1 2141815 DJECWNSIPJQXIR-SHSCQTOKSA-N 497.414 6.268 30 40 JKEB Cc1cc2nc(N=C(NC(=O)Nc3ccccc3)NC(=O)Nc3ccccc3)nc(C)c2cc1C 2325895 MVXVXUIOMURZOX-UHFFFAOYSA-N 467.533 5.186 30 40 JKEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2331528 YDTLTVOLDDERQV-UHFFFAOYSA-N 455.598 6.585 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccs5)nc4c32)cc1OC 2405293 OZPIVPPZWSPDQG-FQEVSTJZSA-N 488.569 5.038 30 40 JKEB COc1ccc(OC)c(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c1 2429615 XQJLQWKUYGZQDU-KSEXSDGBSA-N 457.309 6.206 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 3114102 GUXWAXQGFRMFIH-KIBLKLHPSA-N 476.157 7.329 30 40 JKEB C=CCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1 3283094 NDUJWAQHXVXHOK-UHFFFAOYSA-N 497.340 5.110 30 40 JKEB Clc1ccc(-c2nc3ccc(/N=C/c4cccc(Oc5ccccc5)c4)cc3[nH]2)c(Cl)c1 6460641 QNZIMIWRLISMLH-MUFRIFMGSA-N 458.348 8.080 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccc(C(F)(F)F)cc31)CCC2 8415501 MJSKIZBJIFCGSP-UHFFFAOYSA-N 483.540 6.382 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)n2cc(Cl)ccc2n1 8771980 NOGHAARBZWWNLE-UHFFFAOYSA-N 496.036 5.294 30 40 JKEB Cc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C[C@@H]1CCCO1 8879137 LWRBUPOZHURBBA-LTQJRTNBSA-N 472.010 5.096 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(Br)c3)sc2c1 9073664 GQIXTXAGPAGDLJ-LJQANCHMSA-N 495.354 5.743 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9123660 KJSBMRIMFLYZGP-VWLOTQADSA-N 470.569 5.951 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1OC 9281721 LKYWBSKOSJTADL-UUYOSTAYSA-N 467.315 5.662 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)sc2c1 9357745 CIUBYOLJYKSGOB-FPTDNZKUSA-N 488.590 5.773 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)NCCc2cccs2)nnc1-c1ccc(C(C)(C)C)cc1 9700667 ORCJZFWGSZVFBG-KRWDZBQOSA-N 454.665 5.330 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O 9720798 IRSNMXQBKBYWLF-DCYYBXFJSA-N 493.629 5.087 30 40 JKEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1 9846400 JKEYGRPQJGZPLP-UOODYVSWSA-N 469.563 5.056 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1C 9993905 ZUGTUZXEOCMCQA-MHZLTWQESA-N 484.596 6.081 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1 12193657 GXQVCJBTVJLSEY-ZCYQVOJMSA-N 479.349 6.395 30 40 JKEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccc(F)cc1 12413043 IRAIJXTYUVMPEQ-LZCXECNNSA-N 489.568 5.598 30 40 JKEB Cc1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3cccc(C)c3C)o2)ccc1[N+](=O)[O-] 12462916 FOQLJVXOVHHZPK-BRJLIKDPSA-N 484.476 5.296 30 40 JKEB O=[N+]([O-])c1cccc(N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c1 12573907 KHPXOMBYHBOEBZ-MTDXEUNCSA-N 453.498 6.199 30 40 JKEB C/C(=N\n1c(-c2ccccc2F)cs/c1=N\c1c(C)cccc1C)c1cccc([N+](=O)[O-])c1 12625737 MCEPEQBAWPCSQD-IGIGDICZSA-N 460.534 6.385 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 13004139 RPQBTFZMCXSORH-ZDUSSCGKSA-N 476.570 5.345 30 40 JKEB O[C@]1(c2ccccc2)C/C(=N\Nc2ncnc3sc4c(c23)CCCC4)C=C1c1ccccc1 13304901 PSQQKQWXOINRRV-AGHBZJCRSA-N 452.583 5.713 30 40 JKEB COc1ccc([C@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 13509590 QKWMBQKZSWIPEL-GKRYNVPLSA-N 491.547 5.122 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567845 KQVGIVQQYWNEMV-SFHVURJKSA-N 453.966 5.829 30 40 JKEB N#Cc1c(-c2ccccc2F)cc(-c2ccccc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O 13574020 HIXVSLFXIYSHFL-UHFFFAOYSA-N 455.470 6.298 30 40 JKEB Cc1ccc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4ccc(C(C)C)cc4)cc3)sc2n1 13574229 SLDMQQUCLUXFFC-VIZOYTHASA-N 455.583 6.459 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Br)cc1 14081377 ZSJIJMQZOANBQA-UHFFFAOYSA-N 498.233 5.931 30 40 JKEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 15953589 VGITXYOIOWWGEO-GGLDCKNYSA-N 478.697 6.941 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)sc2c1CCCC2 16683074 SMOSSQAKDPHGDP-MZJWZYIUSA-N 498.988 6.412 30 40 JKEB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1 16741293 FIVFQRVHAPBTJU-IMRQLAEWSA-N 494.547 6.121 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16741601 LVHAHRVWQQLZFX-NRFANRHFSA-N 490.512 5.214 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 18143539 XZWLZKXIAWPSPH-KWMCUTETSA-N 472.541 5.398 30 40 JKEB CN(C)c1ccc(-c2c(C#N)c(N)nc(Sc3ccccc3)c2C#N)cc1Br 20094662 UNHUOBDBVZSLMT-UHFFFAOYSA-N 450.365 5.054 30 40 JKEB Cc1cc(O)c(CN2C[C@H](C)C[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20648197 CTESZPLXFKTHCM-OKYMGASGSA-N 496.401 6.303 30 40 JKEB CCn1c2ccccc2c2cc(/C=N\N3CCN(C4c5ccccc5-c5ccccc54)CC3)ccc21 30742763 WRYRYVFRBIBJBV-NVMPUMLXSA-N 470.620 6.536 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1)c1cccc(Cl)c1 38179853 ZXCQWOANQFGDJK-FOKLQQMPSA-N 474.698 5.719 30 40 JKEB N#C[C@@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1nc2ccccc2n1Cc1ccccc1 62671432 OOYBFUFRXWLZEL-UKSQQKGKSA-N 496.617 5.631 30 40 JKEB CCN1/C(=C\C=C2/S/C(=N\c3ccc4sc(C)nc4c3)N(C)C2=O)Sc2ccccc21 100496793 HBNHRXFFZATSEH-LFXPQISNSA-N 464.641 6.155 30 40 JKEB C/C(=N\c1ccc(/N=N\c2ccccc2)c(C)c1C)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100643616 ADTYCGVDEKCDLS-VJIMYQDWSA-N 486.575 7.869 30 40 JKEB C/C(=N\Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1c(O)ccc2ccccc12 100711852 HSVWVJCZRWETLY-OKCVXOCRSA-N 483.369 6.754 30 40 JKEB Oc1nc(Oc2ccc(F)c(C(F)(F)F)c2)cc(Oc2ccc(F)c(C(F)(F)F)c2)n1 100939211 FEGPQZMNJXCAGL-UHFFFAOYSA-N 452.257 6.083 30 40 JKEB Oc1nc2cc(Cl)ccc2nc1/C(=N/Nc1ccccc1)[C@@H](O)c1ccc(Cl)c(Cl)c1 104296379 PMLAZFNALDRGOH-NVRXJJJQSA-N 473.747 5.845 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1F 107949195 JIHCXFVMFCEMMH-UHFFFAOYSA-N 462.550 5.375 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1c(C)n(Cc2ccc(C)cc2)c2ccccc12 408791720 BKYPINPTXWHCRG-NDEPHWFRSA-N 488.587 6.048 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cn(Cc2ccccc2)c2ccccc12 408799075 YBHQOTUTEQGXRL-AREMUKBSSA-N 460.533 5.431 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1 408857291 FQYBMJSCQHROER-GRSHGNNSSA-N 489.336 5.852 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(C)C 408862649 HGIBBXOKRORVCN-RKAHZSEZSA-N 478.658 6.913 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c1C 408875325 JLIUHXBQLNNVIC-XMOSQMBFSA-N 497.708 7.894 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 408881936 OJNGDSBMBQVFHU-JAIQZWGSSA-N 459.354 6.462 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 408882643 RMNKQUIQRRXCBD-ZMOGYAJESA-N 493.810 5.302 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1Br 408902918 SCTNIWSIUQZAQU-MHWRWJLKSA-N 474.152 5.030 30 40 JKEB CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4Cl)cc3)c2C)C(=O)N1CC 408929450 JPZMFEDJPIMUDO-MNEJGJRCSA-N 494.060 6.639 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C1=O 408997520 MUFPSYAJERDQSV-ULJHMMPZSA-N 471.578 6.118 30 40 JKEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2)c([N+](=O)[O-])c1 409030248 DYFIMMIRSOJGBR-GYRAYZOKSA-N 470.257 5.009 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)sc2c1CCCC2 409063219 IVQKNTFXHCCNNM-WKIKZPBSSA-N 475.441 7.269 30 40 JKEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409070205 YCLFPLAFIFNXEP-UHFFFAOYSA-N 479.356 5.429 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)S/C1=N/c1ccc(Cl)cc1 409083384 VFBNANQQWUTVSG-MXINGFABSA-N 490.810 6.019 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)S/C1=N/c1ccc(Cl)cc1 409084425 VJOSPYUGBCWAQK-YNJVHSRFSA-N 497.447 7.586 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409214698 ZZNPNIXBTRQPNB-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB CCOc1cc(OCC)c(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1Br 409241347 RNAWFUOMLDUAOS-WUDIKGTHSA-N 493.398 6.010 30 40 JKEB COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl 409296260 SPSAUHLGEJNYDF-UHFFFAOYSA-N 457.839 5.627 30 40 JKEB CC(C)(C)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409299684 RMJAJHQEUWTZIJ-UHFFFAOYSA-N 496.523 6.025 30 40 JKEB COc1ccccc1/C=C/C=N/n1c(-c2cccc(Br)c2)cs/c1=N/C(C)C 585145853 ZLUDDBQHNGLPQH-GULXYAMFSA-N 456.409 5.844 30 40 JKEB CCOc1ccc(-c2ccc(/C=N/n3c([C@H](C)CC)nc4ccc(Br)cc4c3=O)o2)cc1 1531269728 GRKOAMUORYUCQG-WJGWSCHNSA-N 494.389 6.213 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 707971 DNUKFLKWOCQEEK-JIPXPUAJSA-N 457.570 5.543 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 1464100 GDSOAUKDQRTUJY-SANMLTNESA-N 478.504 5.665 30 40 JKEB Cc1c(C(=O)OC(C)C)sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1C#N 2084151 BLIOFSGFLMSXPF-NRFANRHFSA-N 450.585 5.966 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)N1c1c(C)cccc1C 2114007 APTPDGLDOKHQGF-OFMHMLEBSA-N 496.676 8.050 30 40 JKEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)cc1 2195619 LRGKJKXZDKJLNG-HHHXNRCGSA-N 496.636 5.436 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCC3 3318750 HJQHQSKFJUZKAN-GFCCVEGCSA-N 479.549 5.271 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 3882077 VHSUWQHYYVDVEW-KXVYIHJGSA-N 486.674 5.963 30 40 JKEB CN1/C(=C2/S/C(=N\CCc3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 4105647 HEZBXPABXAXDHH-SMTACHQSSA-N 461.587 5.915 30 40 JKEB C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1c2ccccc2cc2ccccc12 6144730 PUFYTIUTPROIIZ-AJBULDERSA-N 481.563 7.111 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(Cl)c1 6474317 IOBNENIQXRJBBY-UHFFFAOYSA-N 455.970 6.671 30 40 JKEB C=CCSc1nc2ccc(NC(=O)c3sc4nc(-c5cccs5)ccc4c3N)cc2s1 8451032 GADQQWWYKOOKTB-UHFFFAOYSA-N 480.665 6.747 30 40 JKEB Clc1ccc(CSc2nc3ccccc3cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1 8873127 VJPAYLXUWKQUSC-XODNFHPESA-N 487.839 8.038 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 8996635 VPQUNQWBVQVPDE-HXUWFJFHSA-N 473.312 5.471 30 40 JKEB COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc1 9020145 VLILULKVPHHGKL-ZTOMLWHTSA-N 480.608 6.750 30 40 JKEB N#Cc1c(SCC(=O)c2ccc(Cl)cc2Cl)nc(-c2cccs2)c2c1CCCC2 9113648 VEGCESNHPAKBKT-UHFFFAOYSA-N 459.423 6.842 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9302029 NTSGGXMAZPLPDN-NRFANRHFSA-N 489.484 5.435 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9310014 RJQKFAVUNXNGCC-SFHVURJKSA-N 475.353 5.632 30 40 JKEB C=CCc1ccccc1OCCOc1c(OC)cc(/C=N/Nc2nc3ccccc3s2)cc1OC 9762933 NJSNZVLQYRMCQN-MTDXEUNCSA-N 489.597 5.946 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(OCc2ccccc2)c1 12346893 IALMVNRRIQYVKZ-AREMUKBSSA-N 491.591 5.945 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(=O)O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 12349699 KIQGFIAUJJJJEL-UQBPGWFLSA-N 481.577 5.899 30 40 JKEB Cc1cc(C)cc(-c2cc(/C=C/c3ccccc3OC(F)F)c(C#N)c3nc4ccccc4n23)c1 12566409 BWQXLZOMJQDPGS-VAWYXSNFSA-N 465.503 7.415 30 40 JKEB CCOC(=O)N1CCc2c(sc(/N=C\c3cccc(OC)c3)c2C(=O)Nc2ccc(C)cc2)C1 12629075 CIIINKDZIZWNBR-DICXZTSXSA-N 477.586 5.583 30 40 JKEB C=CCN(C(=O)COc1cc(C)ccc1C(C)C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12794997 XXCTUWSWLVFVBT-UHFFFAOYSA-N 484.643 5.243 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccncc1 16807837 MYAKGYKCTJYIDB-UHFFFAOYSA-N 467.904 5.319 30 40 JKEB COc1ccc(N/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)c(OC)c1 18085803 VVSOQKOHTCASCG-UHFFFAOYSA-N 489.363 5.530 30 40 JKEB aggregator COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18196960 VBXUEUJHBAUCQS-OWJWWREXSA-N 451.975 6.377 30 40 JKEB COc1cc(OC)c(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1Cl 20558826 XOTMHEGQJLGLPS-ZVHZXABRSA-N 498.988 5.152 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)cc1 22708344 RZFDMSQLAYEHFY-BDOZFWBASA-N 472.566 6.582 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 28182824 OAMNMKOFZPJRSV-XUEZJCSNSA-N 460.574 5.470 30 40 JKEB CC1=C(C/C=C(/C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 43773421 MBWXNTAXLNYFJB-TXPBNDEFSA-N 450.707 9.158 30 40 JKEB COc1ccc(/C=N\c2nc3ccccc3n2Cc2ccc(Cl)cc2)c2c(OC)cccc12 96316602 ZYBWDQSMMZJFFG-MWLSYYOVSA-N 455.945 6.659 30 40 JKEB CCCCCCCCCCCCCCCCN1CCc2c(C)c(C#N)c3nc4ccccc4n3c21 100933395 GDVNLRDGZKBJQY-UHFFFAOYSA-N 472.721 8.511 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)sc1C 101100214 XYNAHMWAOQXKFU-GHNGSUTGSA-N 487.350 5.288 30 40 JKEB CCCCCCCCCCCCCCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 101461673 BKOCBSZXICQREG-UHFFFAOYSA-N 459.679 5.505 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102874563 VKUXASXOVZAIPI-HOGKFDNTSA-N 490.968 5.975 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 102880176 ACSPCLUBONSFSD-SOIUSXPSSA-N 459.929 5.285 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102933141 KKIWWQQWUPCUDB-JBCNATCCSA-N 471.494 5.139 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4ccc(-c5cc([N+](=O)[O-])ccc5C)o4)ccc3o2)cc1 103753054 YSJRRTYGPSYQRD-JFLMPSFJSA-N 453.454 6.731 30 40 JKEB CC1=C[C@@H](C)CC[C@H]2O[C@@H](C3=C(O)C(=O)C(C)=C4O[C@](O)(C=C43)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C 299807448 HKLDUJXJTQJSEJ-RDCIJNHGSA-N 486.649 5.130 30 40 JKEB biogenic COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1cccc2ccccc12 408750422 MRNOAGIUSNKMDY-WKIKZPBSSA-N 462.893 5.830 30 40 JKEB CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OC 408765209 XIEBUMBUQKLLPF-WQRHYEAKSA-N 461.381 5.365 30 40 JKEB Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(C)c1OCc1ccc(Br)cc1 408854492 GRBFKOORCMUCDY-LGJNPRDNSA-N 463.331 5.275 30 40 JKEB Cc1cc(Br)ccc1/N=C\c1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C 408854799 BNUYZVKYAALOIT-MYKKPKGFSA-N 455.308 5.312 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2c[nH]c3ccccc23)C2=C1CC(C)(C)CC2=O 408882622 PQFXCWQUJCJHFX-UHFFFAOYSA-N 460.618 5.890 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)cc2)S/C1=N\c1cc(C)ccc1C 408909573 VHUMRXWVBRZWSN-BDIFOCAZSA-N 484.665 7.432 30 40 JKEB CCOc1ccccc1/C=C1\S/C(=N/c2ccccc2)N(Cc2ccc(C(=O)O)cc2)C1=O 408917393 SQFLLOURVPULBK-MAELQIJGSA-N 458.539 5.588 30 40 JKEB O=[N+]([O-])c1cccc(COc2c(Cl)cc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)c1 408931668 OQXWWVRVVFODTJ-JFLMPSFJSA-N 486.355 6.068 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc(OCc4cccc(F)c4)cc3)cc1)N2 408941245 OZZGYHRZQIPBTC-LTJVEFDCSA-N 488.606 8.290 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)S2)cc1 408950074 DHTBQAZBDUWLOE-HZHRSRAPSA-N 475.526 5.464 30 40 JKEB C=CCN(C(=S)Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1)c1ccccc1 408973920 CQQJRMBPGXYVGG-UHFFFAOYSA-N 472.577 6.269 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(Sc2cccc3cccnc23)o1 408990566 KZDFGIRRWLOWMF-UNOMPAQXSA-N 498.416 7.177 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OC(C)=O 409013699 NNQAEGGKBDCDNO-DOBJMIJASA-N 495.782 5.270 30 40 JKEB Cn1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409084487 MDPRZCJQNDCPEA-DLIVZJNESA-N 473.642 6.664 30 40 JKEB COc1cc(C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 409126756 BLYFELIOEPYYOR-UHFFFAOYSA-N 489.531 5.482 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(F)cc1 409202363 RZTZUGHJXPQGFR-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1C 409207911 CLSTWFPIPZJVLF-KVSWJAHQSA-N 475.803 7.340 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccc(F)cc1 409215273 WOKZTEGWRKGYJB-UVHMKAGCSA-N 476.773 7.278 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1cccc(Cl)c1 409305067 LMHQEHNXBQROFN-UHFFFAOYSA-N 458.993 6.387 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C2CCCC2)c1C 409322642 KGCAJBVMOUXBCV-OAHLLOKOSA-N 469.427 6.088 30 40 JKEB Cc1cccc(-n2cccc2/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531197981 MBBGRTKHKREHOH-YSMPRRRNSA-N 463.379 5.438 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(C2CCCC2)c1C 1531289798 YNPYUNWGBRIENB-CVKSISIWSA-N 469.427 5.917 30 40 JKEB C/C(CC/C=C(\C)C(=O)O)=C1\CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 1560406108 SVUSJQKWQRUUFA-MOBWPSTNSA-N 466.662 6.995 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CSc1ncnc2[nH]cnc12 2171245670 RPLOHIUBYIHFNL-DLQNDTKVSA-N 464.635 5.162 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1 702987 WLIFZJKHEORVAK-DEOSSOPVSA-N 455.510 6.102 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414776 FDIVCPUFVOLKIE-AREMUKBSSA-N 484.983 6.205 30 40 JKEB C=CCN(CC=C)C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083328 WABVHZYVDHZQIC-MUUNZHRXSA-N 472.632 7.163 30 40 JKEB CCc1ccc(-c2cc(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C#N)c3ccccc3n2)cc1 2734292 MFVSQUWFLAXIBU-UHFFFAOYSA-N 483.593 6.523 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C\c4cc5c(cc4Br)OCO5)ccc3O)nc2c1 3032376 CVHXQKROWBSKRV-GATIEOLUSA-N 465.303 6.005 30 40 JKEB Cc1cc(I)c(O)c(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c1 3050808 FWCQVXHJMLOFLO-BHGWPJFGSA-N 488.712 6.517 30 40 JKEB COc1ccc(/C=N\c2ccc(OC(F)(F)C(F)F)c(/N=C/c3ccc(OC)c(O)c3)c2)cc1O 3242673 GHOJYENFZYJRSA-UQTTYRPXSA-N 492.425 5.853 30 40 JKEB Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2cccc(Cl)c2)c1 3348978 HPADDYKXNNUKMX-UHFFFAOYSA-N 473.989 5.807 30 40 JKEB N#Cc1cccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cc5ccccc5s4)ccc(=O)n2C3)c1 4237421 FYPBDYTXYQEIGF-AZUAARDMSA-N 466.566 5.253 30 40 JKEB biogenic,in-vitro Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C)c3C)c2C#N)cc1 8441110 UQGGQKXAQZVDAZ-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB COc1ccc(C(=O)CSc2nc(-c3cccs3)cc(-c3ccccc3OC)c2C#N)cc1 8448453 OCZZXRDYXPLPCH-UHFFFAOYSA-N 472.591 6.341 30 40 JKEB Cc1cccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)c1C 8821030 CEDWWAGWEUHWGK-UDWIEESQSA-N 453.361 6.218 30 40 JKEB C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 8836982 HQQNTUZRFYWGMZ-AZGAKELHSA-N 481.379 6.809 30 40 JKEB COc1ccc(/C(=N\OCCOc2cccc(C(F)(F)F)c2)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 8857116 NWLBRXXIAZHDNK-ACBHDROVSA-N 499.485 6.046 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc(Cl)c2)nc1-c1ccccc1)c1ccc(F)cc1 8867486 VUOPGNRDIDBTOS-VULFUBBASA-N 450.926 6.301 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8973537 OVGWBFWMGANURK-QFIPXVFZSA-N 474.607 6.573 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9054103 RSWCBOKTUXOQKL-QQXSKIMKSA-N 488.948 6.391 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccccc2)cc1 9088185 HOONQMAPLUALQI-HVIPQOSHSA-N 484.599 7.209 30 40 JKEB C=CCn1c(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)nnc1-c1ccoc1C 9834253 ZZTWLLLYLDYXLK-QGZVFWFLSA-N 479.631 5.141 30 40 JKEB FC(F)(F)c1cnc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c(Cl)c1 12581889 OKHBMYVCIDCONH-PNQUVVCRSA-N 481.865 6.799 30 40 JKEB C[C@@H](c1nnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1-c1ccc(F)cc1)N(C)C 12590341 MYHZTITYPQAVSF-BDFKGGEMSA-N 479.625 5.002 30 40 JKEB COC(=O)C1=C2N(C)c3ccccc3N2/C(=N\c2ccc(C)cc2)N[C@]1(c1ccccc1)C(F)(F)F 12644178 AWJWWHVRPOCSLF-SANMLTNESA-N 492.501 5.385 30 40 JKEB O=C(/C=C/c1cccc(Cl)c1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1 12956812 BUYYHYSLXFAEDO-YIXHJXPBSA-N 477.763 5.766 30 40 JKEB O=C(O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)o1 12961339 RPIUPIGTQCXIKE-QXOGVRMXSA-N 473.441 6.273 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 13879750 DXAZECPGFAXBRZ-UHFFFAOYSA-N 460.962 5.183 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(Sc4ccccc4)o3)S/C2=N\c2ccccc2)cc1 13881056 YFOWDFHBWYTCEX-CFFWXSDVSA-N 498.629 7.244 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 14010277 QRBLHJMGMYLNRH-ODLFYWEKSA-N 482.905 5.336 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc(Cl)ccc1OC 14084670 OKLZXMZHUHYVPM-UHFFFAOYSA-N 488.038 5.170 30 40 JKEB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C#N)cc3)nccn2n1 16842392 DAUWITQGMVNFSX-UHFFFAOYSA-N 457.559 5.178 30 40 JKEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1cc(Br)ccc1OC)C2=O 20650365 AURRILAWNUAQGA-BKUYFWCQSA-N 460.368 5.402 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(O)c1 25183248 LTIFDBNVJBABJE-VWLOTQADSA-N 464.606 5.263 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)c(C)c1 28615362 HVHZJQNASPPTAM-NPGCFZLRSA-N 472.079 7.121 30 40 JKEB O=[N+]([O-])c1ccc(/C=C2/CCC(/C=N/Nc3ccc4ccccc4n3)=C2N2CCOCC2)cc1 33528401 FSFRSEDSFFSMIA-WACSRJHTSA-N 455.518 5.004 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1 44859165 LJRTVPVFZWOLAB-DEOSSOPVSA-N 456.546 5.111 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C/c2cccc(I)c2)sc2c1CCCC2 59246048 KZPOAVFAVYQKBF-ZVHZXABRSA-N 492.426 6.045 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)S2)c(C)c1 59459414 PRAXZDUAEVCGRM-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1)C(=O)Nc1nccs1 100097196 JLLJYJXNXSABCH-BPDROILWSA-N 477.011 6.415 30 40 JKEB CCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 100366556 UQYDBFYSEFZXKP-UVGYRGNZSA-N 454.651 6.239 30 40 JKEB O=C1C(Sc2cccc3cccnc23)=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 100919005 TYOQYWUSKYUWHM-HFTWOUSFSA-N 490.993 5.939 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2OC(F)F)c1O 102417580 LNARDJFGFLTHNA-ODCIPOBUSA-N 465.088 5.668 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102863083 IMLXLLDUTGNMKX-JBCNATCCSA-N 478.932 6.024 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102864546 JZMQBSVLWIVPEX-IAMBOQNYSA-N 492.959 6.332 30 40 JKEB C#CCOC(=O)/C=C/c1cc(Br)c(OCc2cccc3ccccc23)c(OC)c1 226337761 PRWRIRODHARFQH-VAWYXSNFSA-N 451.316 5.380 30 40 JKEB Cc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1C1CCCC1 408778715 XKPCWOHUUAQMNY-VJJXQLHZSA-N 469.654 6.893 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)S1 408858841 QCHFHNODZXIUKC-UUYOSTAYSA-N 470.425 6.909 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccccc1 408873688 UVEABMLWBICJTH-FEKMFKNDSA-N 482.649 7.448 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408881162 IHEPLPPXPGYARB-STZFKDTASA-N 452.620 6.196 30 40 JKEB C=CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CCOC)C2=C1C(=O)CC(C)(C)C2 408896342 KNVSKFICMUKTNN-UHFFFAOYSA-N 498.063 6.237 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccc(F)cc1 408906621 CKFQDXUNPRQGCE-YNTCVYINSA-N 462.546 5.956 30 40 JKEB CCCOc1ccccc1/C=C1/S/C(=N\c2ccc(C)cc2)N(CCc2ccccc2)C1=O 408911588 KFUGSEPCOHPGRR-UVUXTFCJSA-N 456.611 6.631 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)ccc1OCc1ccccc1 408940476 OAPMGLFVLVBWSR-MPOQKBBYSA-N 486.615 7.851 30 40 JKEB COc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)ccc1O[C@@H](C)C(=O)O 409019183 YHIFLIVVAANYFR-BGHCKBSUSA-N 452.488 5.357 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc([N+](=O)[O-])o3)c2C(=O)NCc2ccco2)C1 409076564 BMBVBOCVVHWUKC-VLKICEKPSA-N 455.536 5.674 30 40 JKEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OCC)c1OCc1ccc(Br)cc1 409109819 MABAZQZXBFBOKW-UHFFFAOYSA-N 482.418 6.776 30 40 JKEB Cc1oc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)c(C#N)c1C 409147260 XTQBJQJSKLTNHT-VBQLZTBCSA-N 497.554 5.721 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCc1ccc(C(=O)O)cc1 409200551 IELKXDGMSKVQHU-VULFUBBASA-N 484.346 5.884 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1OCc1ccc(Cl)cc1 409202161 PHYXGMLRWLAJOM-KUVSIYKGSA-N 493.072 7.762 30 40 JKEB COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1O[C@@H](C)C(=O)O 409237669 KTHBSVAWTZLXJT-YFZQSSINSA-N 474.538 5.356 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2)o1 409292230 FTGLLRZFIVYGPQ-UHFFFAOYSA-N 494.345 5.297 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(Sc2ccc(Cl)cc2)o1 409300289 VSZSCDOMNQQZFD-UHFFFAOYSA-N 497.963 7.090 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 409326152 HLMCUUPPEIEXMR-INIZCTEOSA-N 471.399 5.528 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409364491 XPROGXOMWPNWND-UHFFFAOYSA-N 489.066 5.599 30 40 JKEB C=CCc1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1C#N 683546 QWTFULRRQZEIBQ-IWIPYMOSSA-N 481.577 5.137 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O 812941 BNABLINVLUQUQD-IVCQMTBJSA-N 491.385 6.143 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc1OC 883207 SCOMXXQNQUNAMJ-YKGWIAGDSA-N 468.597 6.807 30 40 JKEB CCCN(C(=O)c1ccccc1)[C@H](C#N)c1ccc([C@@H](C#N)N(CCC)C(=O)c2ccccc2)cc1 1647940 OFOKBZWIWDQVOD-VSGBNLITSA-N 478.596 5.921 30 40 JKEB O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1 1792994 RAYDJLOLQPARAR-CQSZACIVSA-N 481.393 5.331 30 40 JKEB Cc1ccc(NC(=N[C@H]2CCc3ccccc32)/C(=N/[C@H]2CCc3ccccc32)Nc2ccc(C)cc2)cc1 2123131 KPDXNJQSGHYNGS-ACHIHNKUSA-N 498.674 7.999 30 40 JKEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2C1=O 2203715 BTWNXWMSEAIJPP-WWPWHYENSA-N 465.332 6.896 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1 2249361 JVVSGRJSZSCREM-KCSSXMTESA-N 476.584 5.276 30 40 JKEB COc1cc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)ccc1OCc1ccc(Cl)cc1 3283911 WFIPUIWNAWZFPU-UHFFFAOYSA-N 478.932 5.031 30 40 JKEB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N 6443367 LNNHWGPOYGAIMO-FQEVSTJZSA-N 481.596 7.163 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O 8438437 FQUXFFRINKLGPR-XYGWBWBKSA-N 486.637 6.563 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 8917932 VGITXYOIOWWGEO-IVAGLTONSA-N 478.697 6.941 30 40 JKEB biogenic Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)OC3CCCCC3)CC2)c1C 8980307 XMUBVLUNICWCBP-HSZRJFAPSA-N 483.616 5.056 30 40 JKEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2cccs2)nnc1-c1cccs1 9257064 NMMYXKRXQUZMHP-UHFFFAOYSA-N 482.660 5.157 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)S1 9262898 FMLMRNHSYJDMJD-WOJGMQOQSA-N 461.395 6.938 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C2=O)c2ccccc21 9423115 XHDMZCUVFAECDX-CVKSISIWSA-N 467.521 5.708 30 40 JKEB COc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)cc1 9482485 ZIVVJWKINPHRON-RMORIDSASA-N 450.874 5.410 30 40 JKEB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1-c1ccc(Cl)cc1 9987482 INNOMGCPRGSVPP-UHFFFAOYSA-N 475.961 5.199 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3nc4ccccc4n32)c(OC)c1 10035359 NSILPKYXIGVCAE-SOKVYYICSA-N 485.971 6.123 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 10325912 ASVIYURNABHRSA-CJFMBICVSA-N 492.535 5.340 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O 11869628 LCOJGRXKSBAYIL-MTJSOVHGSA-N 481.298 5.302 30 40 JKEB O=C1/C(=C2\C(=O)c3ccc(Cl)c4c(Br)ccc2c34)Sc2cc(Cl)ccc21 12275432 VDTDCLFQCJVCSK-CAPFRKAQSA-N 462.151 6.805 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 12660015 XUDTWJGGQFHXCR-PJIYADTDSA-N 484.765 7.568 30 40 JKEB biogenic O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(-c2cccs2)cn1/N=C/c1ccccc1 13015670 NJUQERWSMUATCH-WYMPLXKRSA-N 456.358 6.445 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567846 KQVGIVQQYWNEMV-GOSISDBHSA-N 453.966 5.829 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(OC)c(OC)c1 14083707 UFGSWUFVNGDGGW-UHFFFAOYSA-N 479.389 5.186 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)cc2C)c1 14183389 YPVKKOQJNDRGFM-UHFFFAOYSA-N 454.979 5.590 30 40 JKEB CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ncc(CCCCC)s3)cc2)cc1 16638680 OQTGNFPJFUMNJY-TURZUDJPSA-N 464.631 7.415 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 19923359 FYQQWMHBILUTED-AREMUKBSSA-N 494.632 5.271 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cc2cccc(OC)c2o1 33777978 ZJWIFCXMNZWHJH-UHFFFAOYSA-N 468.966 5.579 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 33932448 XLLACHCNVFOXIT-PJIRNLIGSA-N 491.584 5.113 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(F)cc1 36478557 ZYHWECKWWKGCQY-MSXFZWOLSA-N 474.286 5.530 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F 59102830 FTXAVIVRXYAPQW-MHZLTWQESA-N 495.635 7.334 30 40 JKEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc(OCC)c1O 59249391 XYDCKKVFLKXBLB-UHFFFAOYSA-N 484.577 5.268 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc1 59506163 OHQUVXOAYGSEAL-UXTBUNMHSA-N 473.576 7.223 30 40 JKEB CCCCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1 97959804 CBFIIRXKVHEIAF-SDGJFRJFSA-N 467.635 5.599 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)NCCCOC[C@H](COC)OC)cc1 100282512 QPXNGDRQYYDMPG-DEOSSOPVSA-N 452.636 5.396 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)Br 100499842 JDHOPCJEUSSQPP-UHFFFAOYSA-N 462.978 6.103 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 102504365 VRYOJCFXSNVOLB-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB CCCCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 102562083 ZLQGCDIKBWZRBX-UHFFFAOYSA-N 468.863 7.140 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1 102926500 NMZUKRMPZLBNLE-MRJHHRETSA-N 494.931 5.724 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1ccc2c(c1)Sc1ccccc1O2 104129948 WYDYLHJRNGFGRS-AREMUKBSSA-N 483.762 9.000 30 40 JKEB CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ccc(Cl)cc2c2cccnc12 104136855 FNKDXWWVBFNQQT-MUUNZHRXSA-N 469.113 8.318 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C[C@@](O)(C(C)(C)O)CC[C@]34C)[C@H]12 119163654 HFXIUQXSRMWQMD-BZVWCWEMSA-N 456.755 7.530 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]34C)[C@@H]12 253501216 XUDTWJGGQFHXCR-LPTXNCIESA-N 484.765 7.568 30 40 JKEB CN(c1ccccc1)c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 408729902 KRPGVSDUYDKRLW-MWAVMZGNSA-N 481.621 5.952 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(Cl)c3C)c2-c2ccccc2)cc1 408744483 YDKDMEDSEFGYLJ-PPOKSSTKSA-N 491.034 8.922 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)S2)cc1 408764140 WFTKVJBDSFYQSW-XYGWBWBKSA-N 458.583 6.037 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 408776982 SVGBWBWUPRBXEH-CXUHLZMHSA-N 484.191 7.452 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)S2)c1 408814087 PXLJTWHLURJFCE-YUMHPJSZSA-N 499.035 7.581 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc(OCC)c1O 408866296 HELAQMWAFJXINN-JTGJOCGUSA-N 480.605 6.595 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(Cl)c2)C2=C1CC(C)(C)CC2=O 408894121 DOXARZGJZYGFQC-UHFFFAOYSA-N 486.052 6.071 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c4ccccc4cc4ccccc34)C(=O)N2Cc2ccccc2)cc1 408913606 QWGJJQYRSDYPCD-PWUFRFDASA-N 484.624 8.106 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)o1 408961297 MIZYQALPEDQLDZ-JGEWFJSUSA-N 495.560 6.152 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(C)cc1 409038279 FCQHXZAERSFGRL-FXMZOFOKSA-N 452.370 5.687 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O 409168710 NCSLUAYOTMHMLG-YUMHPJSZSA-N 476.557 6.527 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1ccc(C(=O)O)cc1 409216186 GAZYWHXFPUOEKD-AFUMVMLFSA-N 454.320 5.876 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OC)c(OCc3ccccc3)c2)S/C1=N/c1ccc(F)cc1 409235105 AKBDNIBCOBMWPD-AOFZEWBLSA-N 462.546 6.037 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)cc1 409276163 OJXRTHJBPWSLAX-UHFFFAOYSA-N 497.595 6.543 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1Cl 409285657 UOEJRGICYJOHKS-UHFFFAOYSA-N 497.824 6.226 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Sc1ccc(Cl)cc1 409289581 HDWKBXPRYJQBEB-UHFFFAOYSA-N 498.833 6.408 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409343203 HTFVGWGZASJCAF-UHFFFAOYSA-N 464.635 5.823 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(Cc4ccccc4C#N)C3=O)cc2)cc1C 409355263 CEBARYKQBKAYGM-QFEZKATASA-N 497.576 5.429 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cc2cc(Br)ccc2o1 409365135 XNKSJQSUNSVYNT-UHFFFAOYSA-N 483.391 5.679 30 40 JKEB O=C(CO/N=C\c1cc(Cl)ccc1OCc1cccc2ccccc12)Nc1ccc(Cl)cc1 409379478 YDEUGLWPCHXIPT-FDVSRXAVSA-N 479.363 6.715 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC)cc1OC 648004 MWPLONPJNKCEJD-UZTOHYMASA-N 491.584 5.026 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(O)c(C(=O)O)c2)o1 712075 OEGFTYGBWOOLPR-NDEPHWFRSA-N 479.532 6.813 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCc4ccccc4Cl)ccc3C2=O)cc(OC)c1OC 2098367 SSGFFVAKLNCWNV-FBHDLOMBSA-N 452.890 5.561 30 40 JKEB biogenic N#Cc1c(NC(=O)c2cccc(Br)c2)n(Cc2ccccc2)c2nc3ccccc3nc12 2277990 VVRCLQMYWLRCDK-UHFFFAOYSA-N 482.341 5.519 30 40 JKEB N#Cc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N 2776351 BVNNROQJDXAFOS-UHFFFAOYSA-N 466.456 5.989 30 40 JKEB O=C1/C(=N\OCc2c(Cl)cccc2Cl)c2ccccc2N1Cc1c(Cl)cccc1Cl 3063947 MEIWOQCUHVHDIN-MEFGMAGPSA-N 480.178 6.768 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1 3098413 PAUPYWQSUWVJCI-JOCHJYFZSA-N 457.954 5.159 30 40 JKEB Oc1ccc(/N=C/c2ccccc2Br)cc1/N=C/c1ccccc1Br 3241329 GBMKXYYLXRNNQD-MPDMMBQKSA-N 458.153 6.418 30 40 JKEB CCN(Cc1ccccc1)c1ccc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)cc1 3266017 GBJGVGOZIFJSTA-OCSSWDANSA-N 464.594 6.034 30 40 JKEB N#Cc1c(SCC(=O)NCc2cccs2)nc(-c2ccccc2Cl)c2c1CCCC2 3447737 CNIDACAQRSUZSM-UHFFFAOYSA-N 454.020 5.622 30 40 JKEB CN1C(=O)/C(=N/n2c(-c3ccc(Cl)c(Cl)c3)cs/c2=N\c2ccc(F)cc2)c2ccccc21 3503672 CEOIGLXKIXUSQA-VAFZOXGKSA-N 497.382 6.124 30 40 JKEB CCCCCCCC(=O)Oc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 3622460 REDLBPLWHLVJAA-UHFFFAOYSA-N 466.574 6.089 30 40 JKEB CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 4081696 PVGITMOHCCLYPS-JRPXNJEYSA-N 484.596 6.472 30 40 JKEB CCCC/N=C1\S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1CCCC 8821665 MFPJIAOGIKOGEC-SOBQFDRLSA-N 451.419 7.126 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccc(C(=O)OC)cc4)ccc3C2=O)c2ccccc21 8992274 DINJLWVJHVALBT-VULFUBBASA-N 453.494 5.643 30 40 JKEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)n1 9007850 AWJUNLCKTSHNJU-XMMPIXPASA-N 468.534 6.027 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 9293034 RERIZLTVWAMVMN-QMHKHESXSA-N 490.581 5.428 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 9478974 NFHLFQWDKKHFHI-UHFFFAOYSA-N 471.026 5.821 30 40 JKEB Clc1ccc2c(N/N=C/c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)ccnc2c1 12564760 HFRRGQFHGHWAGY-HNSNBQBZSA-N 493.994 7.492 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)cc1OC 13567929 WNLOMULPSYZDEG-INIZCTEOSA-N 455.938 5.202 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)c(OC)c1OC 13567943 NVAPVRPHQLWZAM-KRWDZBQOSA-N 455.938 5.202 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccccc1 13881095 RUDOPMKXIKTSPM-PCLIKHOPSA-N 458.583 6.173 30 40 JKEB COc1cccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c1OCc1ccc(Cl)cc1 15225757 GCJLKZZQHQVRND-XODNFHPESA-N 479.989 5.460 30 40 JKEB O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc(Cl)c(Cl)c1 16158796 YRGMJEIRNURQHA-GORDUTHDSA-N 479.203 8.187 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)Nc1cc(F)ccc1F 21722757 AMPUWENQOIHYGI-VWLOTQADSA-N 465.525 5.645 30 40 JKEB Cc1ccc(C)c(/N=C2\SCC(C)(C)N2C(=O)c2c(-c3ccccc3Cl)noc2C)c1 25422671 XZDIXSPZFYPNKP-RWEWTDSWSA-N 453.995 6.576 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(C(=O)OC)cc4)c3C)C2=O)c2cc(OC)ccc21 28182569 HHRHLZDIENRVMK-VYYCAZPPSA-N 497.547 5.960 30 40 JKEB CN(C)[C@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 35671305 LMGZRJMGOUWRBT-JOCHJYFZSA-N 452.986 5.791 30 40 JKEB CCN(CC)[C@@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)C)cc1 35671597 DBZLXEWUTZOQFM-DEOSSOPVSA-N 467.013 6.397 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 35973793 BNQFGZIJEPHMLQ-KQUPGTECSA-N 460.530 5.298 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3)nc(N)c1[C@H]2c1ccncc1 44973630 UPYOPBIALGHDMB-IBGZPJMESA-N 461.566 5.086 30 40 JKEB O=C1CN(Cc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)N1/N=C/c1cccc(Cl)c1Cl 58883885 YAQASGXANLBSOE-RQDDCGEVSA-N 493.221 6.677 30 40 JKEB N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 96346565 MAKRYRMXVIVMDF-CLJLJLNGSA-N 460.581 5.729 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3ccc(C)cn3c2=O)SC1=S 97946781 NLXAJFPNGDVKQQ-FXBPSFAMSA-N 498.718 5.555 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccccc1C(F)(F)F 100527887 OVYQPBQLJNFVPP-WPWMEQJKSA-N 463.872 5.673 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1S[C@H]1CC(=O)N(c2ccccc2)C1=O 102044651 AMAYBQXHADCXMM-VWLOTQADSA-N 461.546 5.711 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102368605 NWIOEWSNJDUPFQ-CJJGVWJISA-N 484.596 5.788 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102587721 SATWKQMAYCMSLZ-YDJIHCHBSA-N 457.835 5.985 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccco3)N4)c2C#N)C1 102800096 UQWMDFLVVXNLSS-KQYVJACZSA-N 475.496 5.447 30 40 JKEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102868834 NZCVRPPRIRGUAE-NPJIAGGLSA-N 490.556 5.577 30 40 JKEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)C(c1ccccc1)c1ccccc1 102947606 AHAWNSROVKVWEQ-BXVZCJGGSA-N 482.381 5.812 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1 215682259 XPWSLEULLFVPAZ-WOJBJXKFSA-N 471.626 5.892 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OCc1ccc(F)cc1 408592579 MRPJGJUEHPGZNW-JFLMPSFJSA-N 450.466 5.601 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408605218 XPEGYYHANRHGJG-UHFFFAOYSA-N 494.975 6.481 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 408616763 BTYTZMPPCGGDNK-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl 408691642 JUSCDMHIIXPRCD-FMIVXFBMSA-N 471.778 6.895 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1cccc2ccccc12 408790329 VQTDUCHMHIWLEL-PDSYLDJCSA-N 481.577 6.179 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 408816387 JOPDLDBNZRIGHU-ULJHMMPZSA-N 457.551 6.244 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N\c1ccccc1 408856568 HQLIALOKPPFCKS-DEEJSFAMSA-N 451.592 5.299 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccccc1 408864070 SLGHQUYJSKSSAE-KAGQULTBSA-N 487.581 7.038 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)S/C1=N\c1ccccc1 408909027 BOENWMWRDTVWGD-MBSDTRKCSA-N 497.447 7.586 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OC(C)C)c(OC)c2)C(=O)N1C1CCCCC1 408915243 XLPDZOBKYIRFGK-GEZLPURSSA-N 478.658 6.982 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 408931122 HKTQUVVAGXDDFQ-STBIYBPSSA-N 485.411 6.558 30 40 JKEB Clc1cccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)c1 408941194 OWJPGLVISHBJRK-LCFXPADGSA-N 491.034 8.496 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cc(Br)c(Br)o3)C(=O)N2C)cc1 408955448 XHUYRXFYVVULBF-STBHAXGISA-N 472.158 5.047 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3c(Cl)cccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408976142 POFWQPKSFFKJSM-UVHMKAGCSA-N 497.407 7.755 30 40 JKEB COc1ccc(OC)c(COc2ccc(-c3c(-c4ccccc4)cnc(N)c3C#N)cc2OC)c1 408985333 LLZXTOGYNLEPLR-UHFFFAOYSA-N 467.525 5.474 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(Cc3cccc(C)c3)c3ccccc23)C1=O 408995796 DVXAYDCNMXIEQF-ONUIUJJFSA-N 494.616 6.542 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4cccc(C)c4C)NC3=O)c3ccccc32)c1 408999579 WYEWNHSSZBNZNZ-YSMPRRRNSA-N 451.595 6.506 30 40 JKEB Cc1ccc2[nH]c(-c3ccccc3)c(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)c2c1 409002927 XIUZLLWMYCCCNP-JOTHUPHGSA-N 491.660 8.080 30 40 JKEB Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 409114306 JAACAHZCGVJKRP-FDVSRXAVSA-N 494.498 7.281 30 40 JKEB O=C(Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1 409140816 FYCRNCZCNHZFFO-UHFFFAOYSA-N 490.475 5.073 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccc(C(=O)O)cc1 409209146 HIGJTSVIXUHEKP-DHRITJCHSA-N 454.320 5.794 30 40 JKEB Cc1cccc(COc2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)cc2Cl)c1 409291053 BPUOYVBPNZRDSZ-UHFFFAOYSA-N 496.792 5.890 30 40 JKEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(C)cc1 409291521 QBLMXLVTFPBICL-UHFFFAOYSA-N 492.373 5.246 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)CC 409300732 ANTFWFLRGXUVQW-HNNXBMFYSA-N 472.383 5.180 30 40 JKEB C=CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 409301458 FUSDXMCYOPNZMJ-AWEZNQCLSA-N 474.786 5.773 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)CC 409327635 VJGZTFCAABHSRT-INIZCTEOSA-N 456.384 5.561 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1cc(OC)ccc1OC 409337621 WAQMKAVAEQFAGQ-JZTMWMQOSA-N 496.610 5.556 30 40 JKEB COc1cc(/C=N\c2ccc(I)c(C)c2)ccc1OCc1ccc(C(=O)O)o1 409384841 FGMBZBDYAIGGME-KSEXSDGBSA-N 491.281 5.229 30 40 JKEB CC(=O)c1ccc(-c2ccc(/C=N\n3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 1531186235 ILXSSYHPSZPWLX-VYYCAZPPSA-N 492.373 5.801 30 40 JKEB CC(C)(C)OC(=O)N1CCC([C@H]2CCNc3c(C#N)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 1772715230 CSUGEDMTNGZGBV-RUZDIDTESA-N 499.615 6.218 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 1085012 LFCDQSAPLMJYJM-NRFANRHFSA-N 491.968 5.282 30 40 JKEB CCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 2079055 DAABKNZBFIWMQL-UHFFFAOYSA-N 458.352 5.767 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc1OC 2087312 BOVPHZTYEGYRRD-GZTJUZNOSA-N 479.783 5.568 30 40 JKEB COC(=O)c1ccccc1Sc1c(/C=N/OCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C 3052505 VYCFWWCLHCCCHF-KBKYJPHKSA-N 483.899 5.581 30 40 JKEB CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1cn(CCC#N)nc1-c1ccccc1 3437687 NLKLNAQJMRVGPU-XMMPIXPASA-N 489.963 5.225 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c([N+](=O)[O-])c1 6136525 AATUIAWOFIVDKN-UHFFFAOYSA-N 496.548 5.935 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2C)cc1OC 6444590 JMUZRNSKQDNQKI-NFQMXDRXSA-N 475.585 5.325 30 40 JKEB Clc1ccc(CSc2nc3sccn3c2/C=N/OCc2ccc(Cl)cc2Cl)cc1 8855379 REPJYUWNOWXRJM-YSURURNPSA-N 482.845 7.199 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3c4ccccc4cc4ccccc34)nc(N3CCOCC3)n2)cc1 8872839 NMGIJGSIOUBRNK-NDZAJKAJSA-N 489.583 5.513 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9069658 WWUFACJMBCPGCG-VWLOTQADSA-N 496.632 6.994 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9354049 XYPHWHDVOYPJQD-NGOKVRLYSA-N 497.591 5.967 30 40 JKEB Cc1cccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2cccc(Br)c2)c1 12584149 JIWNNJLZQKGSIE-QHCPKHFHSA-N 476.418 6.452 30 40 JKEB CC(C)c1ccc(CSc2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)s2)cc1 13010770 PBXWXQPIFUQJID-UHFFFAOYSA-N 486.663 6.132 30 40 JKEB C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1 14110082 PTLAFTAGWLHKFO-UHFFFAOYSA-N 472.035 5.149 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 14133355 IVLBRDHNFPOHDJ-UHFFFAOYSA-N 497.835 6.043 30 40 JKEB N#Cc1c(/N=C/c2cn(CCC(N)=O)c3ccccc23)oc(-c2ccccc2)c1-c1ccccc1 14134489 TYUKVPDDHYYDEK-KCSSXMTESA-N 458.521 6.066 30 40 JKEB Oc1c(I)cc(I)cc1/C=N/c1cccc2ccccc12 14923461 ZJQXRRXOBOPCQF-KEBDBYFISA-N 499.089 5.505 30 40 JKEB CN1CCc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)c(C#N)c(-c3ccsc3)c2C1 20064464 SYOOWGLQQMYYHY-UHFFFAOYSA-N 476.671 5.698 30 40 JKEB Cc1c(Cc2ccc(Cl)cc2)c(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 20477319 MQQHVNPSONCQKY-UHFFFAOYSA-N 474.008 5.046 30 40 JKEB CC(C)(C)C1=C/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)[C@@](Cl)(C(C)(C)C)C1=O 26787272 OJZQMLNMNNPTGS-FXONECCMSA-N 473.784 5.929 30 40 JKEB FC(F)(F)C(F)(F)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2cc(Cl)cc(Cl)c2)O1 33355361 RCVBZNDVWDEPCI-UHFFFAOYSA-N 483.064 6.187 30 40 JKEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 33393526 OQVFWKOSJNLAHP-LIMNOBDPSA-N 451.206 5.697 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cccc(Br)c4)c3C)S2)cc1 33562367 ADVLBZDJRLNEPB-XKZIYDEJSA-N 480.431 6.311 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F 35164598 CCDBNCDPGHEJJV-SANMLTNESA-N 496.623 5.705 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3c(Br)c(C)n(-c4ccccc4)c3C)S2)cc1 59104912 CDMIVEWXMLMRRZ-STZFKDTASA-N 480.431 6.311 30 40 JKEB Fc1ccc(COc2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)cc2)cc1 59418346 YKMXXMZQRMOEBJ-NDZAJKAJSA-N 497.578 5.770 30 40 JKEB CCCCCCCCOc1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1 97949426 ZPLDNHNAZCYTQZ-UHFFFAOYSA-N 456.626 8.056 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccc(Cl)c(C(=O)O)c1 100261059 XREIJXNQCQDBBZ-MDUOJIKQSA-N 473.337 6.185 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1O 100502196 WOIVOFBWONMYII-BRJLIKDPSA-N 471.738 6.766 30 40 JKEB C[C@@H](NC(=S)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1)[C@H]1C[C@H]2CC[C@H]1C2 102132989 TVOZFBDEHPHIFI-OXJKWZBOSA-N 474.511 6.680 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102515189 DAOKPFGURPQGTA-CJJGVWJISA-N 487.600 5.307 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 102683101 GPJNWNGDNXJAKG-NOZRDPDXSA-N 495.804 6.910 30 40 JKEB Oc1c2ccc(/N=C\c3ccccc3)cc2nc(/C=C/c2ccccc2)[n+]1/N=C\c1ccccc1 104250023 YHFTXWMWQBTWMQ-SJXVONAOSA-O 455.541 6.031 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223619599 WUVSOHWAYOJHRH-ZVFLUXBMSA-N 484.065 6.312 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(I)c1 226334619 PLEHXIYOXLCXMO-VQHVLOKHSA-N 499.142 5.375 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)ccc1OCc1cccc2ccccc12 408531747 QJVBTNZVSVWIGD-XYGWBWBKSA-N 470.981 6.964 30 40 JKEB COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc1OC 408548243 FCBNHOTZQUKKAG-SBEYKLCGSA-N 458.583 5.859 30 40 JKEB C=CCn1c(CCCC)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)c(C)s1 408560096 ANMOWJGZOSGCIC-UHFFFAOYSA-N 462.044 5.623 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2C)c1 408588282 IUDQHQSSEXBSER-NDCOSSLMSA-N 485.587 5.629 30 40 JKEB COc1ccc(C(=O)/C=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 408669620 RPIXDZQCYIOMQV-LFYBBSHMSA-N 487.777 6.595 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc(OCc2ccccc2)c1 408752041 DWARKRNYPPQFLZ-CIAFOILYSA-N 465.918 5.719 30 40 JKEB COc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC#N 408810244 PEKWYBOXHLJLRW-QHJBJVPESA-N 462.595 5.652 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 408861184 OYPBNFVNOYUYIU-NDENLUEZSA-N 469.360 5.918 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(C)C 408862652 HGIBBXOKRORVCN-UNYGCNKZSA-N 478.658 6.913 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C)c(C)c1 408899039 SASJZBBMZHVDIN-UHFFFAOYSA-N 492.015 6.245 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c(Cl)c1 408899068 SKHDNBZHGHIITA-UHFFFAOYSA-N 490.043 6.931 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1C 408911597 KGUFLLYLCKKYLB-GHZVKXTHSA-N 457.382 7.050 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 408916893 IBRZFJKXAOCSDW-PXLXIMEGSA-N 467.974 5.716 30 40 JKEB CCCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 408939514 MVHHISRAMVGKBE-HGPMORKZSA-N 487.441 7.815 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccccc1Cl 409034770 OBFYZOOIWPILOJ-IJFXDBOGSA-N 493.206 6.295 30 40 JKEB CC[C@@H](C)Oc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] 409042299 XDCPQIJWAALILI-DVLBZWKKSA-N 484.166 5.249 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br 409075701 ZDJWHKOBGIIQBG-RVFNTIOESA-N 489.391 5.560 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(N=C3C(=O)Nc4ccccc43)c2C(=O)NCc2ccco2)C1 409077706 GNOLCRNPTICDPD-HNNXBMFYSA-N 461.587 5.495 30 40 JKEB C=CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409108894 YRQFAIYUYTVPIL-AUEPDCJTSA-N 474.233 5.396 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409212930 SIHFYHLIMPFEFU-NJZRLIGZSA-N 493.584 7.459 30 40 JKEB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409231599 LNQMBJKUUXPZKF-KEBDBYFISA-N 487.375 5.355 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCCC4)cc3F)cc12 409286462 QAZKAJKUMQOMRN-UHFFFAOYSA-N 496.542 5.830 30 40 JKEB C/C(C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O)=C\c1ccco1 409307616 UGSZALODHKTAKD-JDSBJFIHSA-N 474.314 6.103 30 40 JKEB CC[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409327861 XHZAKOAXFXYDCN-SJORKVTESA-N 499.453 5.798 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccc(Cl)cc1 409337282 SZDNELKFMJERHM-HXMYAVBKSA-N 471.003 6.192 30 40 JKEB O=C(COc1ccc(/C=N/c2cc(C(=O)O)ccc2Cl)cc1Cl)Nc1ccccc1F 409382229 ZHYKEWWDGGTYDO-KBKYJPHKSA-N 461.276 5.599 30 40 JKEB CC[C@@H](C)Oc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531277911 FCNYQIJRTCNXRZ-QZJQTBSDSA-N 486.410 5.741 30 40 JKEB COc1ccc(-c2c(C#N)c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc3c2CCCC3)cc1 1052298 IKJSMJLDWHMXAS-UHFFFAOYSA-N 474.542 5.147 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(OC(F)F)cc1 1265014 IECAJIDQBHSWRM-PMZJYKPSSA-N 467.497 5.453 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2F)cc1 1413501 NSNGEGAJUYTXHS-RUZDIDTESA-N 470.500 5.137 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1 1439754 KMOCPHLVDWMVCR-DCFHFQCYSA-N 487.596 6.035 30 40 JKEB COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC 1440482 SNRUBGGWYUCTPL-QTEAWJPNSA-N 492.575 6.328 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 1446553 YDXWOVCWXVIYAT-XMMPIXPASA-N 456.542 5.166 30 40 JKEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1 2643459 AQCCFIDHQWVVTI-MUUNZHRXSA-N 498.608 5.325 30 40 JKEB O=C1/C(=N\OCc2ccc(Cl)cc2Cl)c2ccccc2N1Cc1ccc(Cl)c(Cl)c1 3063827 BBGUCXLSEGUJLJ-MEFGMAGPSA-N 480.178 6.768 30 40 JKEB C(=N/c1ccccc1-c1ccccc1/N=C/c1ccc2ccccc2c1)\c1ccc2ccccc2c1 3195912 JCDNINBVXAPQKB-VJTPSNAYSA-N 460.580 9.161 30 40 JKEB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4sc5c(c4C#N)CCCCC5)c23)C1 3291549 JYUYRQQODAQLJE-CYBMUJFWSA-N 468.673 5.749 30 40 JKEB Cc1cc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3)cc2)ccc1N 4261931 LBLFVSANTXZPEX-UHFFFAOYSA-N 453.589 8.021 30 40 JKEB biogenic C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1Br 6073570 HKCLILFOBRIPAL-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB CCOC(=O)c1c(N/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2)sc2c1CCCC2 6161649 SDCMCOLCUHNMFB-UHFFFAOYSA-N 482.627 5.360 30 40 JKEB CCCO/N=C/C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 8781490 YWFVKBIFDGYTLC-YSURURNPSA-N 477.175 5.906 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc(-c2cccc(Cl)c2)o1 8820954 WUNYWIAUVHZJDP-VCHYOVAHSA-N 483.298 7.164 30 40 JKEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl 8831565 WFFZYWZOYXCSHK-ZDUSSCGKSA-N 462.040 5.560 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 8892355 FTVMJBCKYJMMNJ-HXUWFJFHSA-N 452.825 5.170 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 8917931 VGITXYOIOWWGEO-XKKQCYTCSA-N 478.697 6.941 30 40 JKEB biogenic COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 9237504 NDFUAZBQJCMAMX-QFIPXVFZSA-N 474.538 5.606 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 9350637 GSMQGGHHKSHJQW-UPCLLVRISA-N 497.576 5.414 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccc(Cl)cc4Cl)c3C)C1=O)cn2C 9421975 KGAPRSARQCWBAO-KIBLKLHPSA-N 494.374 6.997 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9463642 LIMMJBLHJRCYDY-PPHZAIPVSA-N 498.579 5.362 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C#N)C1 9553510 GTGHUKBGPZFASE-AWEZNQCLSA-N 490.492 6.050 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccccc1 12660229 NLWIDYSIBNZSQY-FXVLWIDFSA-N 464.602 6.521 30 40 JKEB biogenic CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567196 YFMPAMMGAVXWSJ-XDHUDOTRSA-N 459.933 5.328 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 14133310 RZBPLONMUUVPAK-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 14134219 ZCDGUUPNXHDMGL-UHFFFAOYSA-N 485.053 6.168 30 40 JKEB Cc1cccc(-n2c(-c3ccccc3)cs/c2=N\N=C2\CSC(=O)N2Cc2ccccc2)c1 17140958 QRIFZNARFVOLLY-FRUUGIBISA-N 470.623 6.097 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc([N+](=O)[O-])c1O 18196102 WOYRHDHDPYWAPU-QFIPXVFZSA-N 474.517 5.004 30 40 JKEB Cc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c(C)n1-c1sc2c(c1C#N)CCCC2 20344734 IVBULXFOCAHCPY-YBFXNURJSA-N 474.542 5.001 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 26580607 URUAVBQLEQHRNJ-IWIPYMOSSA-N 472.591 5.942 30 40 JKEB COc1ccc(/C=N\Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1OC 31895895 CNOKIRURKKQLKN-QFEZKATASA-N 463.335 5.523 30 40 JKEB C=CCn1c(COc2cc(Cl)cc(Cl)c2)nnc1SCC(=O)Nc1ccc(OC)cc1 32611891 BIBKJZKTKMBWAX-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB CCOc1ccccc1Nc1nnc(SCC2=CC(=O)n3c(nc4ccccc43)[C@H]2C#N)s1 32818841 SFJBGUXVMTVTIR-HNNXBMFYSA-N 474.571 5.010 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3cccs3)c2c1 35165213 SRNIUXXTAORRHB-HSZRJFAPSA-N 492.984 5.712 30 40 JKEB COc1ccc(/C=N/c2c(-c3ccccc3)c(-c3ccccc3)nn2-c2ccccc2)cc1OC 59483021 SSOJKWPOEVDBND-NJZRLIGZSA-N 459.549 6.974 30 40 JKEB CCCCCCCCCCC(=O)N(C[C@H](C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 96922497 VKVYHILPGZBNRY-NDEPHWFRSA-N 497.727 9.029 30 40 JKEB CCCCCCCCCCCCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 100917821 JATZMDCHXDIVST-UHFFFAOYSA-N 451.438 7.203 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 102511725 ZXDMWTJRTSZISP-HOGKFDNTSA-N 483.351 5.409 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1 102930773 DXYHZMKXNWWEBT-YDJIHCHBSA-N 466.440 5.340 30 40 JKEB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)O[C@H](c3ccccc3)[C@]23CC/C(=C\c2ccccc2)C3=O)cc1 105365018 RKBDOAXHCTZDTQ-RRMNRWDQSA-N 494.631 6.862 30 40 JKEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCc1ccccc1C#N 139937137 YWEWWHFYLMJTHC-QQXSKIMKSA-N 493.588 5.035 30 40 JKEB CC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4ccc(C(F)(F)F)cn4)c(N)c23)cc1 215708609 UZAWMGDJSDHATI-UHFFFAOYSA-N 496.518 5.789 30 40 JKEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC[C@H](CC)CCCC)S1(=O)=O 260841812 DDUYBVGROMPJMX-HXUWFJFHSA-N 452.620 5.114 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408542616 MOYMOVOELMIPGL-UXHLAJHPSA-N 477.004 6.613 30 40 JKEB O=C1NC(=Nc2cccc3ccccc23)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12 408817283 VVENXIOTQLIERJ-PKAZHMFMSA-N 459.574 6.734 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\c4ccccc4C)c3C)sc3c2CCCC3)cc1 408844006 HWKLJMIQIRFJFH-MNBJERMJSA-N 481.665 7.654 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2c2ccc(CC)cc2)cc1 408850380 MNOCAPTYFNBDMC-LMTJQJACSA-N 473.554 6.234 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408852893 JNWMHVMKRWNCKR-VTNSRFBWSA-N 496.607 6.709 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccc(Cl)cc1 408901496 GATFEKIMEGQQPT-YZSQISJMSA-N 486.999 6.852 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccc(C)cc2)N(CCc2ccccc2)C1=O 408913267 PRUJZSJWQPETBA-BUWHHMLQSA-N 477.029 6.894 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)C(=O)N2C(C)C)cc1 408914671 VSEQTQHYSAAGIQ-MVTOYSBASA-N 485.609 6.025 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408915759 ZUFUOJDGBBNUHQ-XFKFKZEQSA-N 475.408 5.876 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408930880 DGHHLZDXFUPXFL-JVWAILMASA-N 485.809 6.269 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@H]54)cc3)cc2)c1 408942405 QQHSTRMMVZYFDK-GDZIUGGYSA-N 484.643 8.460 30 40 JKEB Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc2ncccc2c1 408966038 LDJOEPLTWHXVOH-QRQIAZFYSA-N 454.555 5.108 30 40 JKEB CCOc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1ccc(Cl)cc1 408978793 KFWNXSRDRYSNJC-UHFFFAOYSA-N 455.945 6.501 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 408998589 RJPMKYKVIKCSKP-RGEXLXHISA-N 483.998 6.628 30 40 JKEB Fc1ccc(COc2cccc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)c2)cc1 409069467 XVKLXSFEXWTFIJ-LGJNPRDNSA-N 482.378 6.737 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCCC 409070190 KZHVHKQYGHQSMZ-UHFFFAOYSA-N 478.629 6.613 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccccc4Cl)cc3)c2C#N)C1 409091181 QBUKRDALZXVBBS-MKCCAMSKSA-N 463.046 7.754 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409168851 UNBBTXHGWWEZOO-YBFXNURJSA-N 455.333 5.122 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1 409209141 GGVBYYQSXPGWAP-WYMPLXKRSA-N 476.272 6.751 30 40 JKEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1F 409278474 FDJNJHUKSMHJMM-UHFFFAOYSA-N 496.336 5.076 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2)o1 409321210 GXBWWOKGOSVUAK-CQSZACIVSA-N 484.781 6.468 30 40 JKEB N#Cc1c(/N=C/c2ccccc2I)oc(-c2ccco2)c1-c1ccco1 409371326 VXOFPFOVOVGHGS-FSJBWODESA-N 454.223 6.026 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(-c2ccc(F)cc2Br)o1 409406362 QGJCEBSMLLRDPF-UHFFFAOYSA-N 488.316 6.107 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 1531383909 ATXIGWKTFFJZLQ-KCSSXMTESA-N 488.978 6.602 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccc(C)cc3)c2c1=O 1465551 QBQHEMKAJRPQTL-UHFFFAOYSA-N 477.611 5.359 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc(OC)c4O)ccc3O)nc2c1 1955258 XKKFKKSUJDBPMH-BRJLIKDPSA-N 467.319 5.990 30 40 JKEB CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N 2072819 BUIBUDUCDIHWIF-UHFFFAOYSA-N 477.633 7.197 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(C)(C)C 2221894 HHDVTTFBXWCNEU-UHFFFAOYSA-N 471.026 5.725 30 40 JKEB CCc1c(C)sc(NC(NC(=O)c2ccc(OC)cc2)(C(F)(F)F)C(F)(F)F)c1C#N 2288315 AQBWMPUIXCCUDW-UHFFFAOYSA-N 465.419 5.162 30 40 JKEB Cc1ccc(-n2c(NS(=O)(=O)c3ccc4ccccc4c3)c(C#N)c3nc4ccccc4nc32)cc1 2378239 MMWVDMDJGMQADY-UHFFFAOYSA-N 489.560 5.708 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2435730 IUNQIMHOTDQJPI-QFIPXVFZSA-N 458.539 5.489 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccs1 2758796 JABIRCFKNWNSOP-GYCJOSAFSA-N 488.074 6.059 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 3098497 GGVWPPCAJOGBRS-LXFBAYGMSA-N 472.629 5.848 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 3278780 LKNNKTXFLCRTPJ-UHFFFAOYSA-N 477.417 5.643 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089339 RSYOLEFDKMWQDG-SMTACHQSSA-N 461.587 6.043 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C1=O)S2 4092316 LSZBKQLSLPCOGN-GZCDXWOBSA-N 487.650 6.220 30 40 JKEB O=C1/C(=C/c2ccc(Br)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 8437454 VDXGLLQMTJPFRO-ZZSQQICMSA-N 453.361 5.715 30 40 JKEB Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)c1C#N 8441122 RMNRFRUZHMILRO-UHFFFAOYSA-N 491.660 7.624 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccc(Br)cc3)n2)cc1OC 8701885 IOMVWZQYWXFYAP-JVWAILMASA-N 489.373 6.036 30 40 JKEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821118 VJAMZGPNVFXWDY-WOJGMQOQSA-N 459.405 5.765 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cccc(OCC(=O)O)c3)C(=O)N2Cc2ccccc2)cc1 9304656 QQYUOJSWORJMPO-WTTGCPTKSA-N 458.539 5.263 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@H]3c2ccc(F)cc2)cc1 9434534 DTLPAZMSUHXOIQ-UGDMGKLASA-N 498.598 6.781 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9488740 BLMFHJZMUISFQR-HXUWFJFHSA-N 483.307 5.711 30 40 JKEB Cc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)cc2)cc1 11992442 ZPTORYFDQKGMLN-VULFUBBASA-N 478.415 6.906 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC 12363611 MNMZCTGBKKZXQH-DNOBIOAJSA-N 458.514 5.217 30 40 JKEB Cc1ccc(C2=CSC3=C(C(=O)c4cc5c(C)nn(Cc6ccc(F)cc6)c5s4)CCN23)cc1 13145843 AHNUAYYJFLXZSK-UHFFFAOYSA-N 487.625 6.747 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)c1ccc(F)cc1 13512676 KFONLAICOHVCMN-USZFVNFHSA-N 464.456 5.349 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccc(C)cc1 13800142 SAAFTKILLVGELC-FMCGGJTJSA-N 467.384 6.675 30 40 JKEB CCCCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3Cl)NC2=O)cc1OCC 15932031 RNUHGUWZRYBLKH-ODLFYWEKSA-N 499.847 7.116 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccco1 25181909 BGVOLTVIJVSQDH-HSZRJFAPSA-N 456.558 5.289 30 40 JKEB N#CCc1ccc(Oc2ccc(NC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)cn2)cc1 32915458 BAZIIDPKXDDFSP-UHFFFAOYSA-N 499.577 5.079 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 35131791 UKSXMYUDMCTMKC-JOCHJYFZSA-N 499.036 5.228 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 59105691 KZJNGDHULADAON-SRZZPIQSSA-N 473.356 6.603 30 40 JKEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)S2)c1 59459442 LRIDVVURBBVSMF-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/n1cnnc1SCc1ccccc1 59489951 LHEJUJGNWURCJN-LGJNPRDNSA-N 466.611 5.479 30 40 JKEB C=C1CC[C@H]([C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@]2(C)CC[C@H](C(C)(C)O)C[C@H]12 86022970 OOAOETHJYYAVCC-YMFNGJCUSA-N 472.622 5.718 30 40 JKEB biogenic,in-man CCCCC(NCCc1ccc(OCC)c(OCC)c1)=C1C(=O)CC(c2ccccc2)CC1=O 100140096 BKXLIHBOXRUDLO-UHFFFAOYSA-N 463.618 5.776 30 40 JKEB CCOc1cc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)ccc1OCC(=O)N1CCCCC1 100384159 KSGFWFBBJBHBQF-ZCTHSVRISA-N 497.595 6.344 30 40 JKEB O=C(O)c1ccc(/N=N/C(=N\Nc2nc3ccccc3n2Cc2ccccc2)c2ccccc2)cc1 100668167 ZTUHDPVTXNHNFN-RTTLUNEESA-N 474.524 6.340 30 40 JKEB CCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1 100959431 CZDNSPVKIOOHPO-WJTDDFOZSA-N 451.032 6.449 30 40 JKEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101308022 OLKYDTARNHTIRT-HZYOWWJLSA-N 493.050 5.088 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102863532 GUSNSQBUGXWMDE-YDJIHCHBSA-N 468.962 5.438 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 102931928 GAMSXWJMNNCKEN-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB CCCCCCCCCCCC[n+]1ccc(CCS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 104326209 NNDSJNLOPOAWFF-UHFFFAOYSA-O 473.703 5.870 30 40 JKEB COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1O 109502594 GHBPYIUMCAEYJC-YSURURNPSA-N 473.710 6.081 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12 253590118 QGJZLNKBHJESQX-FKXXGADHSA-N 456.711 7.090 30 40 JKEB endogenous,in-man CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)n1CC 408560724 ODYIXVBFASBVFU-UHFFFAOYSA-N 457.669 5.974 30 40 JKEB Cc1cc(/C=N/Nc2nc3ccccc3n2C)c(C)n1-c1ccc(I)cc1 408662436 RNEWCNNGBSOFMW-YDZHTSKRSA-N 469.330 5.031 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc(C(C)C)cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408722574 LAFMHLGKKIOCPP-JVWAILMASA-N 457.555 7.268 30 40 JKEB COc1cc([C@@H]2N=C(SC)N(c3ccccc3)C(C)=C2C(C)=O)ccc1OCc1ccccc1 408729888 DVIYGJKZNDYSPC-MHZLTWQESA-N 472.610 6.418 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S2)cc(C)c1Br 408762681 LTLXCFSMDXRLJF-HMAPJEAMSA-N 493.426 6.537 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408772667 GSNVIYPYXMNLQD-VZIOXZNFSA-N 489.435 5.575 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O 408779044 PSEGCLVWHWYQFC-QQXSKIMKSA-N 470.569 5.597 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 408843630 RKNYMCCHOMSARB-FMCGGJTJSA-N 496.394 7.027 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(C)c2)c(Cl)c1 408846058 XIWHVIIQHDQWCD-SANMLTNESA-N 499.994 6.359 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccccc1 408905954 GPKLWMPXWWAOHL-RVOSABIYSA-N 457.382 7.267 30 40 JKEB CC(C)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1 408907407 NEXLJADSABJMLT-SYEORIRKSA-N 456.611 7.087 30 40 JKEB CC/N=C1/S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C(=O)N1CC 408930807 CIVVPOASFKNGMP-GFIOTEIZSA-N 485.436 7.038 30 40 JKEB Clc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCc1ccccc1 408932702 YSYHAAUXLXZWEH-JVWAILMASA-N 485.809 6.269 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)o2)cc1[N+](=O)[O-] 408962141 QFXNAGRCEKCBGT-VCHYOVAHSA-N 474.325 6.362 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3ccc(C(=O)O)cc3)sc3c2CCCCCC3)c1C 409019080 VQPJEHGQXTVGEM-LQKURTRISA-N 460.599 6.725 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cc(Br)ccc1OCc1ccccc1 409031573 HMHAYNYIQWEGPX-WMDMUMDLSA-N 473.186 5.742 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccc(Br)cc1 409066173 MATLSVBLKBJBPE-JVWAILMASA-N 495.373 6.814 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc4ccccc34)c2C(=O)NCc2ccco2)C1 409078802 IEPCSMPOPXQLRE-ZDSCIVGOSA-N 470.638 7.326 30 40 JKEB CCOc1c(Br)cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC 409080558 LOVSCMJHYRAUKE-WEPAEKJRSA-N 475.452 6.691 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccccc3Cl)c2C#N)C1 409089596 NFCAOUYUTIITOL-MKCCAMSKSA-N 463.046 7.754 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1 409102552 YOPUTXUJMJIAPY-WSDLNYQXSA-N 472.547 5.241 30 40 JKEB N#Cc1c(NS(=O)(=O)c2cccc3cccc(Cl)c23)oc(-c2ccccc2)c1-c1ccccc1 409117156 WQHYQRUINCDBPN-UHFFFAOYSA-N 484.964 7.093 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)C1=O 409128790 UHYXSMXAYRYVIF-LICLKQGHSA-N 482.161 5.414 30 40 JKEB CC(C)N1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409143802 JFGLTYGSBZQLOR-JUUFOKNVSA-N 499.680 7.027 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C1=N/c1ccc(F)cc1 409227858 SCPQUBYCTDACJW-HLMYEUOZSA-N 473.548 6.592 30 40 JKEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 409281967 NQYOVEQOQZLECZ-UHFFFAOYSA-N 492.801 5.399 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2C(F)(F)F)cc1C(C)C 409306194 OMUVTWJQPDKWOR-UHFFFAOYSA-N 479.502 6.405 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1 409306765 RQZSFCONHXSBDV-UHFFFAOYSA-N 498.808 6.561 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1ccccc1C#N 409306828 QIBJGKULPIZWJT-UHFFFAOYSA-N 492.579 5.786 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1CC 409364334 WJCGKTLDMNSBAM-UHFFFAOYSA-N 452.649 5.499 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c(C)n1-c1ccc(Cl)cc1Cl 409380036 GEVGWUIYDLLOHH-AMVVHIIESA-N 490.346 8.136 30 40 JKEB CCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330197 KRYDCWBOWXOMAE-PLNGDYQASA-N 488.181 7.352 30 40 JKEB C=CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OCC 1531340587 KEHPLMWSVWHLGD-WGOQTCKBSA-N 484.394 5.347 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384171 DNHSKUSJPMJZCR-ZCTHSVRISA-N 456.505 5.396 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O 1534691117 YKBGDHRTEYNXDH-CMPQRYSXSA-N 482.661 6.110 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 689579 DSVBMLRFNHTPJG-XMMPIXPASA-N 464.537 5.086 30 40 JKEB Cc1cccc(/N=C2\S/C(=C3\C(=O)Nc4c(C)cccc43)C(=O)N2c2cccc(C)c2C)c1C 2073690 HQHSCMNNXRIHIV-WNIXFEBLSA-N 467.594 6.360 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)cc1 2151202 HCYWTNQHZLIGKG-AREMUKBSSA-N 462.593 6.295 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)c1ccc2c(c1)OCO2 2440276 RYAZXGXGYJINJE-FBHDLOMBSA-N 455.249 5.558 30 40 JKEB CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)Nc1ccc3ccccc3c12 3017135 YGICZJQAQJKVDG-MUUNZHRXSA-N 498.966 7.971 30 40 JKEB N#Cc1c(N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 3027521 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SLIIEPATBUXUAY-XHJQHXCISA-N 465.622 6.061 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 37013519 LHVOTBCQBLBMAB-UOEOKRAUSA-N 482.705 6.709 30 40 JKEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2cccc(Cl)c2)c1 44859033 HAGNGCGOBBHADL-QHCPKHFHSA-N 460.965 5.755 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1 97953910 PMUWRKPNBUBVIG-QHCPKHFHSA-N 478.054 5.519 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)cc1 100279059 HFOWBFKXMDOYCK-MNBJERMJSA-N 498.604 6.354 30 40 JKEB CCCCc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 100822448 NGTGSXOFKPDSIU-GNVQSUKOSA-N 458.583 5.708 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)cc1 100856032 FXWZMAFMEILMMV-JWGURIENSA-N 484.643 5.678 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N/c1ccc(F)cc1 101226172 DEOKWHXNDJTPLQ-OCLJWFPGSA-N 452.338 5.279 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1 102494912 QRLDPDBJDBSTCH-SELCWUDQSA-N 454.479 5.262 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 102656329 ZCZZUEBNCWYBHG-UZWMFBFFSA-N 480.633 6.887 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C 102929984 XGXZLZCGDGDMAQ-LFVOPCPISA-N 494.569 5.145 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc32)c(C)c1 103321433 YWWHTVJCWACECD-HFTWOUSFSA-N 485.392 5.981 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(O)cc1O 104365272 ALFYHROIXZCIQP-XAYXJRQQSA-N 463.732 7.157 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(OCC)c1OC 214845887 LDRDILVXNZFCIF-LFVJCYFKSA-N 459.567 6.212 30 40 JKEB Cc1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1C 408586379 BPBASHHXLAWWKT-IEFLJDMPSA-N 485.587 5.629 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1 408596129 PSBAWRGPXPNLDB-UVHMKAGCSA-N 482.309 5.028 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccc(C)cc1 408694540 JKSMKXZPVNAIQT-LFVJCYFKSA-N 488.584 5.106 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)S2)cc1 408751842 CSYKEQAGLPKFMJ-UDWIEESQSA-N 453.907 5.962 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(F)c1 408757140 XJHNXDCPHDYHDF-ONUIUJJFSA-N 472.585 6.587 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC(C)C)c(OC)c2)C2=C1CC(C)(C)CC2=O 408900592 WLEJTEJWRWJIOK-UHFFFAOYSA-N 495.660 5.814 30 40 JKEB CCOCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N/c1ccccc1 408930557 YPOHOQWFDLVISY-XAFFKLEKSA-N 463.515 5.495 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1 408967461 RTNOAFBXVUCHDC-OGLMXYFKSA-N 461.514 5.680 30 40 JKEB CCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OCC(=O)Nc1ccc(C)cc1 409007676 QFWHOIKAQIFWNF-YSMPRRRNSA-N 460.559 5.467 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OC 409021087 XSIIHHRBRKMKHK-NGIYOEEDSA-N 477.811 6.073 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccccc1 409029476 AGOVQOVWWMHRDJ-LGUSAWBASA-N 472.788 6.032 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)C2=C1CCCC2=O 409074169 SIVMYVKCLKKRDR-UHFFFAOYSA-N 498.000 5.151 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)c3ccccc32)cc1 409140096 CUCRLOCSXSJHAO-WGARJPEWSA-N 477.545 5.480 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1O[C@H](C)CC 409167860 OPMMNAPKJUPNPF-VRCTWVPOSA-N 470.978 6.024 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(Br)cc1 409211495 NLNUPJKYYZKLTO-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(F)cc1 409403436 LWCTZMPHOSFOMF-UHFFFAOYSA-N 493.538 6.063 30 40 JKEB CCOC(=O)[C@@H](C)n1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409404677 QOCBDRWCGQVFDZ-LJQANCHMSA-N 464.525 5.025 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O 514288116 PIOPKGSSDJNWCL-WOHRSITDSA-N 452.679 7.384 30 40 JKEB biogenic,in-vitro CCOc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531192147 CQZQXJJBCWUGLM-ROTLSHHCSA-N 492.801 5.399 30 40 JKEB C=CCn1c(SCCC(=O)Nc2ccc(C(C)(C)C)cc2)nc2scc(-c3ccco3)c2c1=O 1100843 OQVMTMGXADIUSO-UHFFFAOYSA-N 493.654 6.322 30 40 JKEB CC(C)(C)c1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)cc1 2424004 WTSYUYGXDFJISI-MSXFZWOLSA-N 453.365 7.486 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)s1 2743908 XKGPGYQMCZLKPW-DEOSSOPVSA-N 488.074 6.533 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4c(O)ccc5ccccc45)ccc3o2)cc1Br 3146254 RKBKPYAPSFUQKH-MZJWZYIUSA-N 473.326 6.875 30 40 JKEB N#Cc1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)oc(-c2ccco2)c1-c1ccco1 3287863 IRGZBFJPCOKHNA-UHFFFAOYSA-N 477.501 7.200 30 40 JKEB CCOc1ccc(C2=C(/C=N/c3ccc(Cl)cc3)[C@H](c3ccccc3)c3ccccc3O2)cc1 8386698 SVEDMVZJEFUOIO-XIOXGIFKSA-N 465.980 8.077 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@@]12C#N 8666538 FVGRHJMGMRLGAA-AKIFATBCSA-N 453.681 5.346 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1[C@H]1COc2ccccc2O1 8726844 HLURBQZTKZAFSY-AUUYWEPGSA-N 486.391 5.103 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(-c2ccccc2)c2c1CCCC2 9009966 ZUYRFMDWIIHAMR-UHFFFAOYSA-N 468.409 6.537 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(CCCCCC)cc2)c2c1C(=O)c1ccccc1C2=O 9144704 FWWUNCKSUWXXEN-UHFFFAOYSA-N 467.565 6.402 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)C1CCCCC1)c1ccccc1N2 9264269 RLLYGTCQBYBSNQ-ZTOMLWHTSA-N 466.581 6.761 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9354045 XYPHWHDVOYPJQD-PIIWDFAUSA-N 497.591 5.967 30 40 JKEB Cc1ccc(NC2=C(C(=O)Nc3ccccc3F)C(=N)[C@@H](C(=O)Nc3ccccc3C#N)S2)cc1 9373147 OJHATTXDWYJSNH-QHCPKHFHSA-N 485.544 5.042 30 40 JKEB O=C(/C=C1/S/C(=N/Cc2cccs2)N(Cc2cccs2)C1=O)Nc1ccc(F)cc1 9892267 LSCRSDANVXZBRR-NWJIYFRJSA-N 457.577 5.103 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccccc1Cl 9972851 UBQHKUIMNDCIDE-UHFFFAOYSA-N 497.772 6.543 30 40 JKEB COc1ccc(S(=O)(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC 11859863 RGDMNELENJAYHP-UHFFFAOYSA-N 460.511 5.303 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccc(F)cc1)[C@H]2c1ccc(F)cc1 12652090 YHTMGTMIUGVBGD-NDEPHWFRSA-N 487.550 6.220 30 40 JKEB Cc1ccc(COc2cccc(/C=N/N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)cc1 14408389 VHRYBTOSADFXHQ-JKAGUAMTSA-N 498.582 5.800 30 40 JKEB COc1ccc(NC2=NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1 15229899 KZLJNHDRFKEJMT-QFEZKATASA-N 464.550 5.652 30 40 JKEB CC1CCC2(CC1)NC(=O)N(/N=C/c1cn(-c3ccccc3)nc1-c1cc3ccccc3o1)C2=O 15354576 MUOCGEAAMAECPP-LQKURTRISA-N 467.529 5.120 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920264 HWKQYZLDQPUMCD-XMMPIXPASA-N 477.582 5.149 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc4ccccc24)CC[C@H](C(C)(C)C)C3)cc1 15946471 QQFFXUJTOMVTBR-ANRZLXOVSA-N 496.676 8.064 30 40 JKEB CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccccc2Cl)c1 16682056 WSRTWTTYTAAGBX-UHFFFAOYSA-N 471.344 5.646 30 40 JKEB CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1 16741281 AMKIGROJHLJXIH-ONUIUJJFSA-N 480.520 5.731 30 40 JKEB C=C1[C@@H](C(=O)Nc2ccc(N3CCCCC3)cc2)[C@H]1C(=O)Nc1ccc(N2CCCCC2)cc1 18057152 DMJDTQXVQQUFDX-WMPKNSHKSA-N 458.606 5.047 30 40 JKEB COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC 19872591 YJWNXWKHEXDROU-REUBFRLUSA-N 461.521 5.114 30 40 JKEB Cc1ccc(/N=c2\scc(-c3cccc(Cl)c3)n2/N=C2/C(=O)N(C)c3ccccc32)c(C)c1 33410262 DJHFFKBLDUKMFI-FOFGNHMWSA-N 473.001 5.948 30 40 JKEB C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F 33957394 MZASFPZPUCODOP-JLSWWUBCSA-N 462.462 6.419 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc([N+](=O)[O-])c(Cl)cc1Cl 34144962 BRVWVMGQXVARIS-XMMPIXPASA-N 467.352 7.364 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105936 XNYAXEDLXWQIQD-VCHYOVAHSA-N 463.328 5.053 30 40 JKEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)c1 59459428 NBEKZPLLVXMXSW-NVNXTCNLSA-N 482.197 5.426 30 40 JKEB CCCCCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 98045414 MWCXDQGOTDUJMF-FZDFQQAASA-N 487.640 5.953 30 40 JKEB C[C@@H]1CSC(=C(C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)/C=C/c2ccc3c(c2)OCO3)S1 100153850 VMVHEIYMHIUIOW-DAQXYUMQSA-N 480.563 5.089 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@H](O)c1ccc(Br)c(C)c1 100312948 IJDCAJBPPAPJJT-VWLOTQADSA-N 454.537 7.814 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(OC)cc2)cc1 100342947 WQLDWKGORWLHOI-HOGKFDNTSA-N 483.442 5.349 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C(=O)N=C2S1 101174464 TVYWBTPTSWROBH-CLKGNMONSA-N 477.634 6.082 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(C2CCCC2)C1=O)Nc1ccccc1F 102961947 HZVIGEUWIJYPQY-ZCVHIRLZSA-N 477.508 5.330 30 40 JKEB O=S(=O)(c1ccc(/N=C\c2ccccc2O)cc1)c1ccc(/N=C\c2ccccc2O)cc1 103284930 GDUFOHWZCAUCQK-HJTNQMAYSA-N 456.523 5.432 30 40 JKEB CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525219 DTLGDSAWSCMUJZ-UHFFFAOYSA-N 462.143 6.796 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)nc1 111459152 FYFPDRFHLIOPPL-OPVMPGTRSA-N 496.148 6.084 30 40 JKEB CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C 118918672 SKYIWOGZYIRINV-MVTMNHJVSA-N 483.737 6.578 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 207748574 KQWUAJHKKHLDSO-UPHRSURJSA-N 464.090 6.479 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccccc1 408535442 YWTSESGPZKGRNC-HMAPJEAMSA-N 464.974 6.128 30 40 JKEB C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408569972 KKVLYUHKRHNQIY-HXUWFJFHSA-N 474.970 5.303 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccccc2OCc2ccc(I)cc2)c1 408588971 CLLQQCIZZNDOQI-YDZHTSKRSA-N 488.281 5.329 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 408702525 HKZGHEKLJCGBFY-FQEVSTJZSA-N 492.797 5.496 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2C)c(C)c1 408795433 VKGQUNHMZRFBGI-AORAWDAISA-N 459.571 5.643 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408816039 KGOIITAPFIFIFP-NDZAJKAJSA-N 464.590 6.795 30 40 JKEB CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 408893453 BVMAKMRIUDGXFW-UHFFFAOYSA-N 483.652 6.971 30 40 JKEB COc1cccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)c1OCc1ccccc1Cl 408909547 DNYYPNHARCKXRL-KIZKDISCSA-N 479.001 6.470 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OC(C)C 408916395 WZULVMJLXAXIIV-QRQIAZFYSA-N 462.615 6.816 30 40 JKEB CC[C@@H](C)n1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)c2ccccc21 408919629 ZJNXVAMTAZSHPR-DWDCSACGSA-N 495.648 7.425 30 40 JKEB C/N=C1/S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C(=O)N1C 408929461 JUKHUKXESPNGKH-GWVBHJPQSA-N 498.773 5.056 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Br)c(C)c4)c3C)S2)cc1 408963002 XETHRXWEXFJWSE-LPYMAVHISA-N 480.431 6.365 30 40 JKEB CC(C)Oc1ccc(Br)cc1/C=N\c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409085356 XAOGFQFPYHJZCY-REWBEUJESA-N 459.453 7.071 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409210504 KOTKZXNQPSLILT-CCVNUDIWSA-N 487.383 6.477 30 40 JKEB CCOc1ccc2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409276668 UWVRTHACUIYNFC-UHFFFAOYSA-N 464.363 5.717 30 40 JKEB COc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409291846 CBBYFUCNXZUNFZ-UHFFFAOYSA-N 470.367 5.106 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)[nH]c3ccccc23)cc1C(C)C 409296051 GVLSAGCZZCMMDM-UHFFFAOYSA-N 464.569 6.176 30 40 JKEB Cc1cccc(-n2cccc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409305173 MBBGRTKHKREHOH-UHFFFAOYSA-N 463.379 5.438 30 40 JKEB C=CCN(C(=S)Oc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1)c1ccccc1 409333501 KFJWWUHKFQWRMC-UHFFFAOYSA-N 471.585 7.446 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N\c3ccc(I)c(C)c3)c2)cc1C 409381665 IFZXNBHEIPYYHD-WGARJPEWSA-N 498.364 5.985 30 40 JKEB CCOc1c(Cl)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531277895 DEMCGPXERAXSKG-XIXVAHAYSA-N 492.801 5.615 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(O)cc2)c1C 1531347684 RYERJODCCRQNMK-PJAVDKHJSA-N 493.405 5.668 30 40 JKEB N#Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 649279 JOFZLENMWBAPAI-UHFFFAOYSA-N 491.576 5.602 30 40 JKEB CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccccc2)ccc1O 1100576 ZJPAETJNKNSBHC-VWLOTQADSA-N 469.493 5.316 30 40 JKEB CC(C)(C)[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@@H]2C1 1771335 OQKCDFWHWJHSTC-DLYBACJJSA-N 482.624 6.928 30 40 JKEB N#Cc1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)sc2c1CCCC2 2083745 YSZMXWJPTCEYIN-UHFFFAOYSA-N 478.404 7.273 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 2188615 SWHOZHOGHQXDAN-HXUWFJFHSA-N 490.909 5.703 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1C 2303547 JALQBTLSGSWLBN-HAHDFKILSA-N 475.639 6.022 30 40 JKEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)c1 2438929 BGXWHGVOTJNTDY-CCVNUDIWSA-N 454.921 5.263 30 40 JKEB COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1c1ccccc1OC 2665214 IAINEHHJRGAURT-XOFWUJAUSA-N 495.988 5.522 30 40 JKEB Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1cccc(C(F)(F)F)c1 3051003 TZVYAYJQIMZLKA-UHFFFAOYSA-N 481.368 6.139 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1cc(-c2ccccc2Cl)nc2ccccc12 3211396 ZPURVMIDUAKEEA-UHFFFAOYSA-N 495.047 8.181 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 8780557 CKBGUPVTOQBLEU-RXFWQSSRSA-N 461.558 5.019 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 8901336 QDOPGKBMDXBARG-USYSOWRXSA-N 499.463 7.989 30 40 JKEB O=c1oc2ccc(Cl)cc2cc1-c1csc(N/N=C/c2ccc(Br)cc2)n1 8965123 IRFKTNZMYNATRF-LSFURLLWSA-N 460.740 5.778 30 40 JKEB COc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)c1ccco1 9264322 CADYGYWEDFRXBC-KWMCUTETSA-N 480.520 6.096 30 40 JKEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9601467 RKPICXTZSHCQBW-JOGXUEJDSA-N 466.390 5.296 30 40 JKEB COc1ccc(/C=C2\NC(=S)[C@H](c3ccccc3)C2=O)cc1CSc1nc2ccccc2s1 12371107 OSMCAIXTFXSBAG-QFXXMJIKSA-N 488.659 6.222 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 20058107 VBYYTFZTUAOOMF-CCLHPLFOSA-N 457.570 5.543 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc(Cl)ccc3OCC(N)=O)C(=O)N2c2ccc(C)cc2)cc1 33445212 KSIZTBRBRJLMRQ-XNLNZBGWSA-N 492.000 5.630 30 40 JKEB CCCOc1cc(Br)c(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 33627885 KVZUWNMFTRYCPG-UHFFFAOYSA-N 488.422 5.680 30 40 JKEB CCN(CC)c1ccc(/C=C/C(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)cc1 58268789 XWJMIRMVNHIALI-QGOAFFKASA-N 455.001 7.606 30 40 JKEB Cc1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)c1 59426272 ADTKCPIJIJMHLU-RUMWWMSVSA-N 491.432 8.633 30 40 JKEB Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1 59489978 IZITYANXGMOZHC-VULFUBBASA-N 480.638 5.788 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(C(C)C)cc1 59566929 VPJRSKJNDXPBSD-XKZIYDEJSA-N 484.452 7.416 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)c(C)c3)N(C3CCCCC3)C2=O)Sc2ccc(OC)cc21 100200464 BZORJWDDHCKFMG-GZCDXWOBSA-N 493.698 7.009 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)Nc1ccccc1C(F)(F)F 100413597 GTRKILVJMDZAAX-KVSWJAHQSA-N 489.519 6.936 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102499102 REOLICKNHBERAG-JBCNATCCSA-N 489.484 5.278 30 40 JKEB CCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530672 XBWDVNVLAFKCTD-ZHACJKMWSA-N 472.329 8.422 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N/NS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 118924644 LWKASFZCKOJSCS-YJVYQIHASA-N 498.689 5.524 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N/c4ccccc4)N(CCCOC)C3=O)cc2C(C)=CC1(C)C 208520637 XZGSPWFHIZAAHX-XPPYDUCYSA-N 489.685 6.657 30 40 JKEB COc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)[nH]c2c1 408554754 FIQRQSJGFFUBNW-ZDUSSCGKSA-N 454.621 5.386 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 408629833 ITUJARUZVUADFE-UHFFFAOYSA-N 470.978 5.575 30 40 JKEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1cccc(Oc2ccccc2)c1 408749066 KWPZRURGSIYYJI-DEDYPNTBSA-N 498.345 5.975 30 40 JKEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OCC 408868010 MADSAVOVRGBXHU-UHFFFAOYSA-N 468.509 5.234 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OC(=O)c1ccc(C)cc1 408881693 MDGIAZJIRIGCOB-HAHDFKILSA-N 458.539 5.423 30 40 JKEB CCN1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)S/C1=N\c1ccc(C(=O)O)cc1 409064487 COQBQIFIGWWBLC-VEDQWSTJSA-N 452.535 6.315 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c2C#N)C1 409077185 DEGVMSKCTVJYNK-KBSCCBJKSA-N 488.056 7.625 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc(N(C)C)cc1 409085236 NXYVFVTZNZFNMU-KRTSHMNHSA-N 458.675 6.995 30 40 JKEB CCCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409093206 ZGMSYOWNLHFHFR-FRDWBBKPSA-N 474.670 7.691 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409105510 KRVIRWAMQBUCBW-IBBHUPRXSA-N 490.441 6.663 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1OC(F)F 409158054 XHZUEHJASNHFRB-WKULSOCRSA-N 470.541 5.918 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409213912 WFPHCGGBSOHBRN-MTDXEUNCSA-N 499.479 7.237 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(OCC)c1OCC 409222262 BIOGYJNLKHGRSW-PXLXIMEGSA-N 451.544 5.132 30 40 JKEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OC(C)C 409292868 IIGRRWGTKMSYBB-UHFFFAOYSA-N 481.474 5.760 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC)ccc2ccccc12 409309738 LWJLUOJLSDLXCB-UHFFFAOYSA-N 464.363 5.546 30 40 JKEB CN(C)[C@H](C/N=C1/NCCCCCCOc2ccccc2Oc2ncccc21)c1cccc(Cl)c1 643568632 AVOJJBFIWXXIDK-XMMPIXPASA-N 493.051 6.119 30 40 JKEB C[C@@H](C#N)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083809736 ATUBXEZXPLQGMX-BYPYZUCNSA-N 485.162 5.627 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]34C)[C@H]12 2038218771 ODSSDTBFHAYYMD-ABABVCMHSA-N 468.766 8.596 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC(C)C 863517 XDPOBNBWRKUZCF-WINIVTDRSA-N 491.584 5.026 30 40 JKEB COc1cccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c2C#N)c1OC 2152649 SKKORTDODWISQX-UHFFFAOYSA-N 481.577 6.035 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(F)cc1 2198268 IQMQLTDATOCAIK-UHFFFAOYSA-N 470.879 5.673 30 40 JKEB O=C(COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1ccc(Br)cc1 2200939 LEXJYVDOJMVVPF-ROTLSHHCSA-N 489.321 5.646 30 40 JKEB COc1ccc(/C=C/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccc(F)cc3)N2)cc1 2255360 KQKWMCZTOKOMDC-BFFNPARHSA-N 467.504 5.132 30 40 JKEB N#Cc1c(NC(=O)c2ccc(COc3ccccc3Br)cc2)sc2c1CCCC2 2792420 RGSXORBERRSPNP-UHFFFAOYSA-N 467.388 6.092 30 40 JKEB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc(/N=C/c4ccccc4O)cc3s2)c(C)c1 3095135 HUWKCGMEFKBWSA-BLNASNEQSA-N 475.639 6.797 30 40 JKEB Cc1ccc2nc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3O)oc2c1 3114247 YLYKHALBZXGQLB-KIBLKLHPSA-N 451.866 6.143 30 40 JKEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)c4ccccc42)[C@@H]3c2ccccc2OC(F)F)n1 3258597 ODFHKTWKQOTSKP-OAQYLSRUSA-N 485.494 5.354 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1cccc(F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 3333343 JMWLMLNVIHDMAA-UHFFFAOYSA-N 496.382 6.524 30 40 JKEB CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cccc(C(F)(F)F)c1 4107871 UFZZZVGAGHZUOV-SIERLANPSA-N 455.914 5.963 30 40 JKEB CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3cccnc3)C1=O)OCO2 8451745 PIPPHHATDQLSAT-LBUMEWJASA-N 459.527 5.013 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 8972341 RGGPASSYMGEWMZ-QHCPKHFHSA-N 491.927 5.308 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8973921 HMIBVTPOBBEZOG-VWLOTQADSA-N 498.604 6.485 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(Cl)c3)sc2c1 9046742 KSGDFDABZSRQKG-JOCHJYFZSA-N 492.959 6.489 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1Cl 9508156 ZRJONSPLLWXIAY-UHFFFAOYSA-N 484.368 5.496 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 10272267 IGMLVIBGKJFADA-UTMHBGRFSA-N 454.513 6.121 30 40 JKEB CC(=O)Oc1ccc(-c2cccc(C(=O)N3/C(=N/c4ccccc4Cl)SCC3(C)C)c2)cc1 13098166 DHGXOPNNRMVTSO-FVDSYPCUSA-N 479.001 6.588 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(Br)cc2)NC1=O 15015665 UCMMCEDQQRNFBU-MOSHPQCFSA-N 453.361 5.893 30 40 JKEB CCOC(=O)[C@H]([C@@H](Cc1c2ccccc2nc2ccccc12)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] 16682136 SYUQWLRLASFBGY-FIPFOOKPSA-N 495.535 5.538 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2c1-c1cccs1 20101700 ANPXYQCRTHBHIT-UHFFFAOYSA-N 455.362 5.054 30 40 JKEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(Br)cc3)S2(=O)=O)c1 20132808 HBLSTYGBBRCYJF-HYARGMPZSA-N 483.387 5.244 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 20232135 FLHUWBWXTFBWEV-NDEPHWFRSA-N 498.623 5.494 30 40 JKEB CCCCOc1ccc(/C=C/C2=CC(=O)[C@@H](C(C)=O)[C@@H](c3ccc(OCCCC)cc3)C2)cc1 20262969 NJMKHCILAGUBSE-LLIOFVGUSA-N 460.614 6.946 30 40 JKEB C=CCn1c(-c2ccc(C)cc2)c(NC(=O)c2ccccc2)s/c1=N\c1ccccc1OC 27016017 RUWSEOZGIPSKQC-DQSJHHFOSA-N 455.583 6.204 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)O)cc1 35656420 TYEYSQHBMLURIA-PGBYLALNSA-N 463.471 5.177 30 40 JKEB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)c1cccc(N2CCOC2=O)c1 48361555 AJWRJYIHWJDOQG-VAWYXSNFSA-N 455.539 5.513 30 40 JKEB Cc1sc(-n2c(C)cc(/C=C3/C(=O)N(c4ccc(F)cc4)C(=O)N=C3O)c2C)c(C#N)c1C 59135318 SRQFYBMIBFIRGY-VXLYETTFSA-N 462.506 5.290 30 40 JKEB CSc1nnc(CCCNC(=O)c2ccccc2Sc2ccccc2C#N)n1CC(C)C 71841819 LTEVMTIAHZKYHP-UHFFFAOYSA-N 465.648 5.041 30 40 JKEB FC(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1 95537665 UBYJCLQWBVLKJL-UHFFFAOYSA-N 454.108 5.624 30 40 JKEB COc1ccccc1-c1nc2cc(/N=C/c3cc(Br)cc(OC)c3O)ccc2o1 100511248 WNRYRHOCAQQQPQ-WYMPLXKRSA-N 453.292 5.731 30 40 JKEB FC(F)(F)c1ccc(/N=C/C=C(\Nc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)cc1 100662068 HMTZIDZHYMGKOJ-GPEUIORVSA-N 468.828 8.233 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccco1 101072872 LWCLAPKHAHUBBX-GHNGSUTGSA-N 499.317 5.417 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102488186 XCRZYVOYEBSMMR-HOGKFDNTSA-N 490.968 5.893 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)o1 102506214 WQTSHXOGQZXWFX-LFVOPCPISA-N 468.893 5.617 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 102554257 ROOOSQWMNHPJCA-GXJNPGMPSA-N 455.510 5.276 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 102697591 YMBRJYWCCMCUPX-IUKMQXEJSA-N 474.532 5.330 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102874826 GDCAIZYMFFCROB-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)S1 408774560 PIGAYOQSBQCACY-JAIQZWGSSA-N 467.392 5.452 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 408776645 YDTBFNLUFVLTJC-SARUNTBLSA-N 477.811 5.277 30 40 JKEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)S1 408786778 NMONWEHVTXPKRG-UQQQWYQISA-N 472.614 5.131 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 408824343 GVGDCVZLCJKIHY-XQNSMLJCSA-N 488.927 5.150 30 40 JKEB C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 408850379 MNASWTJYBKWPAE-FOWTUZBSSA-N 470.381 5.274 30 40 JKEB Cc1c(Br)c(/C=N/c2ccc(F)cc2F)c(C)n1-c1ccc(Br)cc1 408851306 BBESVWVAEAQDRP-YSURURNPSA-N 468.139 6.648 30 40 JKEB N#Cc1ccc(COc2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)cc2)cc1 408913467 MOAOVYSTDXKDLT-MZFJOGFUSA-N 491.616 7.080 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccc(O)c(Br)c3)cc1)N2 408943319 RQMJNHLGUARUSD-VRBUYGJOSA-N 459.387 7.040 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(Cl)ccc4C)c3C)S2)cc1 408961283 MFFWOMMJKNGTNR-WSDLNYQXSA-N 451.979 5.956 30 40 JKEB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1OC 408961492 CMPMDDBBTQHXHK-MBNTZHJCSA-N 479.371 5.666 30 40 JKEB Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)S1 408992419 RTLKEWPVQOCKJV-WQRHYEAKSA-N 494.579 6.149 30 40 JKEB C=CCc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(OCC)c1OCc1ccccc1C#N 409059826 XTCZNBGBRCTEAP-UXHLAJHPSA-N 495.608 5.694 30 40 JKEB Clc1ccccc1COc1cccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1 409064674 DKRLVGOBYVGAGZ-LGJNPRDNSA-N 498.833 7.251 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1)C1=C(CCCC1=O)O2 409065621 JSNXNZSZYXSMQW-UHFFFAOYSA-N 484.957 5.236 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC 409069666 WUCBRIAIBBPPCV-UHFFFAOYSA-N 491.672 6.528 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OC)c1OCc1ccccc1 409110083 QZCGOZQGLPOTAK-UHFFFAOYSA-N 451.566 7.407 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409119856 UBILJTBGSXFSQS-UHFFFAOYSA-N 472.006 6.155 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(Cl)c(Cl)c1 409301700 DFSJEQIHRUUWKL-UHFFFAOYSA-N 462.258 6.271 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409347295 NXGGRAVYHBNLEJ-DEOSSOPVSA-N 491.661 5.247 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OCC)c2)SC1=S 409348326 SMKZELVFYBGLDE-JLPGSUDCSA-N 461.608 6.205 30 40 JKEB Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409385136 JKVZPWSDHKQHBD-OPEKNORGSA-N 491.838 6.899 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(C)cc2)cc1 1409568 DOOHCHITPZTKBT-PZGXJGMVSA-N 452.554 5.924 30 40 JKEB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1 2181408 BVWLTVARCIFZDA-WKULSOCRSA-N 497.645 7.253 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccs5)nc4c32)cc1OC 2405292 OZPIVPPZWSPDQG-HXUWFJFHSA-N 488.569 5.038 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1OC 2407278 KFIBPQQASCINNV-HSZRJFAPSA-N 496.567 5.284 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(Br)c(C)c2)c2nc3ccccc3nc12 2445597 DRMUUWJFYOUZCC-UHFFFAOYSA-N 494.437 5.927 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1 3094801 ANYHJEVUAZCUIG-BRJLIKDPSA-N 497.001 6.648 30 40 JKEB CCCCCC1=C(/C=C/c2ccc(C(=O)OC)cc2)C/C(=C/c2ccc(C(=O)OC)cc2)C1=O 3353183 HHQWKBOMMCRVSX-WFDLWXBFSA-N 458.554 6.206 30 40 JKEB C[C@H](Sc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N)C(=O)Nc1ccccc1 6177210 LABCSEJIMGWYDB-SFHVURJKSA-N 469.997 7.060 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6196392 DJPNSPMONXRETO-VWLOTQADSA-N 460.574 5.337 30 40 JKEB COc1ccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[C@@H](C(C)(C)C)CC3)cc1 8425873 ULYSMTOKUQVJHC-SFHVURJKSA-N 476.667 6.816 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CNCCc3c[nH]c4ccccc34)c3ccccc23)cc1 8771593 YMJMOKBABKRYJT-ZUSJUXBOSA-N 477.608 5.520 30 40 JKEB Cc1ccc(-c2nc(N/N=C\c3c(F)cccc3Cl)sc2NC(=O)c2ccc(F)cc2)cc1 8869447 VYSDUIIYSYHZEH-QDTIIGTASA-N 482.943 6.748 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9073722 WMKKRWRYNIDZBV-FQEVSTJZSA-N 464.474 5.128 30 40 JKEB Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(I)cc1 9196517 LVXNCSPLVGEUFV-BHGWPJFGSA-N 498.195 6.129 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 9362786 KXLMRPZLHOLVQL-HXUWFJFHSA-N 457.835 6.142 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 9463268 HAGAGQZPDARQHN-QHCPKHFHSA-N 496.346 5.543 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 9600743 ONJLJRPIIUFQRM-IDISGSTGSA-N 493.047 6.111 30 40 JKEB COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)ccc1OC(=O)c1ccccc1F 12566248 APDGHAWSIMCOPC-DDYRMXSUSA-N 480.495 5.760 30 40 JKEB C=CCn1c(S)nnc1-c1sc(NC(=O)CSc2ccc(C(C)(C)C)cc2)nc1C 12749151 FMWPYBWNPXIMLP-UHFFFAOYSA-N 459.666 5.213 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nc2scc(C3CC3)c2c1=O 13148819 COSJHZYFUOHKNS-UHFFFAOYSA-N 456.980 5.517 30 40 JKEB Cc1ccc(-c2nc(C#N)c(N/N=C3\C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)o2)cc1 13800262 MDKJVUBMIWKSOL-WMMMYUQOSA-N 467.916 5.538 30 40 JKEB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 13871249 INEGWYDZZRRKAE-OAHLLOKOSA-N 481.647 5.060 30 40 JKEB COc1ccc([C@@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4c(C)cccc4C)N32)cc1 14092647 KDAXDSKSDQZDFU-RHJFACJQSA-N 478.474 5.591 30 40 JKEB Oc1ccccc1-c1cc(-c2ccc(Br)cc2)nc(N/N=C/c2ccccc2F)n1 15163151 MIVHRHDAIRIJEP-VULFUBBASA-N 463.310 5.864 30 40 JKEB CC(=O)C1=C(C)Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2[C@H]1c1ccccc1[N+](=O)[O-] 16038068 UYLJTEFQWAQNDE-KVDIXUBWSA-N 491.613 6.058 30 40 JKEB CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]21 35369327 YURSCSDTKJFHBX-GFQWBHFJSA-N 497.982 5.545 30 40 JKEB COc1cccc([C@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c1 35489173 ZTNSWQZMWRWBBY-SOHPDCFESA-N 489.619 6.008 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@@H]3CC[C@@]21C 36371730 WFMIEDXFOXOURC-OZDCHTMMSA-N 478.761 9.353 30 40 JKEB Cc1ccc2nc(N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)nc(-c3ccccc3)c2c1 46085355 QSUZBZWLPCBUTB-UZWMFBFFSA-N 480.575 6.904 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 51366995 VCUGLAXNEHRRGZ-KVZWLNNISA-N 474.424 5.482 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(C)cc1 59459536 IFJIPNRBSLPBBQ-AUVLXEPYSA-N 489.619 6.341 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCC 60183779 KSXKTQHRBVRUTH-UHFFFAOYSA-N 479.878 11.065 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc4ncccc4c3)N(c3ccccc3)C2=O)Sc2ccccc21 100500443 RXDMKRJYMJVPEU-CNPBBGJZSA-N 466.591 6.414 30 40 JKEB CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2nc(-c3ccccc3)n3ccccc23)C(=O)C1 100835003 LMJRFUBFSJBOAJ-AREMUKBSSA-N 484.596 5.861 30 40 JKEB O=C(Oc1cccc(/C=N/c2ccc(Br)cc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 101063676 TWWMYJNCBSDFCR-WSDLNYQXSA-N 470.235 5.235 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 101294160 PLMYKNHIFPIPSS-LODGOHBISA-N 495.575 5.239 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(F)c2)/C1=C(\O)c1cccs1 102525877 RRCQHJXYQLCRFR-SELCWUDQSA-N 454.479 5.262 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/C3=C[C@@H](OC)[C@@H](OCc4ccccc4Cl)C=C3)S2)cc1 256055842 WGNOODYMSXCBRC-QFIHKRDUSA-N 481.017 5.733 30 40 JKEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 408594487 SYXXTASUUSYSHS-MUFRIFMGSA-N 473.504 6.271 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 408597328 YIFMKDNJJJSKDM-UHFFFAOYSA-N 499.423 6.234 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2cccc(Br)c2)o1)CCCC3 408729192 AJMJCTGTGSLRPI-BHGWPJFGSA-N 454.349 5.242 30 40 JKEB C=CCc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(OC)c1O 408802370 ZOKOLOUQMHYOLQ-QDZUZFBZSA-N 463.623 6.183 30 40 JKEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c3oc(=O)sc3c2)ccc1O 408974974 HAVDTUPJTQAFJW-DHRITJCHSA-N 461.499 5.033 30 40 JKEB C(=N/c1ncnc2oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c12)\c1ccccc1 408976169 PZDDKCPUGDHOCK-UZWMFBFFSA-N 451.529 7.974 30 40 JKEB Clc1ccc(Cl)c(-c2ccc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)o2)c1 408979776 SFHQBHDBKAVYPQ-WKULSOCRSA-N 481.448 9.175 30 40 JKEB COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2cc(C)cc(C)c2)CCCCCC3)c1 409012519 INGNGDOQUIPIKA-STBIYBPSSA-N 476.642 7.044 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(Cl)c(Cl)c1 409035474 PTGZUFZEBVMJGN-IJFXDBOGSA-N 493.206 6.295 30 40 JKEB CCCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(C)C1=O 409062641 YGCXDFMKNOACBX-BVGVAWRYSA-N 460.555 5.951 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c2C#N)C1 409077276 DOQMDSGVYNKZTD-ZTPJUAHUSA-N 476.649 7.396 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccc(C)cc1 409084625 MMBMNVWPEXKWCL-CISRBEIWSA-N 472.654 7.417 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(Cc4ccccc4)c4ccccc34)c2C#N)C1 409085412 YZFMCDXFOMTFQO-UFFVZDAASA-N 451.639 7.524 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409145639 RITMILPKFNBARS-RGVLZGJSSA-N 473.356 5.388 30 40 JKEB O=C(COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1ccc(F)cc1 409284021 SSFHNJIVVAMREQ-UHFFFAOYSA-N 498.558 5.483 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1NC(=O)c1ccccc1 409289201 FHZCVKDFVIMWLT-UHFFFAOYSA-N 467.573 5.129 30 40 JKEB CC[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409302673 DTIBASMUBROSJC-KRWDZBQOSA-N 482.496 5.777 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1 409404297 PDZVCMUEALJUTI-UHFFFAOYSA-N 476.492 5.433 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC(C)C 650720 VCHHAGVVCMAOON-AREMUKBSSA-N 474.601 5.725 30 40 JKEB COc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3cccc(C)c3)C[C@@H]2c2ccccc2)cc1 1623731 CTCNAYBNPAUSMQ-AREMUKBSSA-N 495.583 5.040 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1sc2ccccc2c1Cl 1825173 WCBUMMJMHKWBQF-UHFFFAOYSA-N 460.411 6.628 30 40 JKEB COC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1 3089326 CIWJNVXDMOBMAX-BRJLIKDPSA-N 473.268 5.658 30 40 JKEB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3 3352322 GQEKVLGBRHSMGP-UHFFFAOYSA-N 486.622 5.237 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 4046138 NPVXUABZYOKCHH-UHFFFAOYSA-N 466.522 5.926 30 40 JKEB CCN(CC)c1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4046320 YVRVHYUMVLEKKZ-NDEPHWFRSA-N 486.656 5.923 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3F)c2C#N)cc1 8590633 KGTIYLILGJCUMB-UHFFFAOYSA-N 469.541 6.166 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OCc3ccc(Br)cc3)ccc21 9047711 XQSIZXLIRZFRPR-AFPJDJCSSA-N 499.744 6.164 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9065142 VONNEBMXULZZCQ-QFIPXVFZSA-N 474.513 5.535 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9452334 OGEAHJQEZLZIOG-QHCPKHFHSA-N 464.493 5.474 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1 9460924 SQGYQVFMGHZRJB-DEOSSOPVSA-N 477.582 5.250 30 40 JKEB O=C(Nc1cccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)c1)c1ccccc1Cl 9634829 PTQSQNZTUNYIMW-DHRITJCHSA-N 468.369 5.675 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C 9725919 RWLDCEZLBZGGJE-OAHLLOKOSA-N 467.620 5.354 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1C 9993918 SSKVNDGFPXCSDO-DEOSSOPVSA-N 460.505 5.096 30 40 JKEB Cc1cc(/C=N\Nc2ccc(I)cc2)c(C)n1-c1ccc([N+](=O)[O-])cc1 12364015 DCNXXVCFETZCLZ-MTJSOVHGSA-N 460.275 5.053 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1 12571125 OBRWHNKGAHCTBW-UVHMKAGCSA-N 471.775 6.954 30 40 JKEB C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1C 12893783 ZFWIFCPJMMRPKX-KRWDZBQOSA-N 458.558 5.136 30 40 JKEB biogenic Cc1cc(N/N=C/c2cc(Br)ccc2O)nc(-c2ccc(Br)cc2)n1 13563082 VXPXPEPOZLQDDA-UFFVCSGVSA-N 462.145 5.129 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)cc1OC 13567947 JOLBOTZSGFHKBL-KRWDZBQOSA-N 455.938 5.202 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 13770674 TUCSTWBJZDJSTB-NRFANRHFSA-N 486.959 5.621 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N 13810545 JSRDAVDOPIOHGL-AYRHNUGRSA-N 493.746 6.270 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCC)cc2)cc1 16734370 ZBDCROJZVIUPAE-XMMPIXPASA-N 459.498 5.022 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2F)cc1 19830884 IALJCBWTJKHTMS-WINIVTDRSA-N 475.560 5.682 30 40 JKEB Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1C 21356366 CZHFMWUFRRJDQT-RUZDIDTESA-N 464.612 5.734 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080773 LXPRTYFIURYSGS-AREMUKBSSA-N 492.660 5.611 30 40 JKEB CC(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1 27020387 LWCMOSKBZWHGEL-BUVRLJJBSA-N 454.621 5.164 30 40 JKEB C#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 31374905 LLAMZFUXJMSJTD-GTPODGLVSA-N 468.722 8.183 30 40 JKEB CCCCc1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 32984446 WGOXWFFZYPCKST-UHFFFAOYSA-N 479.573 6.217 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)NC(=O)c1ccccc1C 34868973 YOZWVVRQONSEMU-IBGZPJMESA-N 485.613 5.148 30 40 JKEB Cc1csc(C2=C(N)N(C[C@@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)CC2=O)n1 35633354 CEPNGHGFYWXADQ-QPVYNBJUSA-N 463.691 5.797 30 40 JKEB N#C[C@@H](c1ccccc1)c1ccc(NC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)cc1 48277163 CBRFNCGQYGHPRB-MHZLTWQESA-N 451.570 5.152 30 40 JKEB CCCCCCCNC1=C(c2ccccc2)C(=O)C(NCCCCCCC)=C(c2ccccc2)C1=O 100314143 KGQWXUGBTTVRHZ-UHFFFAOYSA-N 486.700 7.081 30 40 JKEB C=CCn1/c(=N/C(=O)c2cccc(OCCCCC)c2)sc2cc(C(=O)OCC)ccc21 100874149 KOBYNILYIUPKKM-QPLCGJKRSA-N 452.576 5.376 30 40 JKEB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccccc5C)(c5ccccc54)[C@H]3C2=O)cc1 102660017 YWJVRXGSOSEGBL-XORFNKKDSA-N 498.582 5.957 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccs3)cc2)c1 102693247 FVZSUEZVLBSEJQ-NPJIAGGLSA-N 490.625 5.009 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)c1 102706623 MPRFGIBGIZNQNS-AYWGPLOBSA-N 470.550 5.548 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102877710 DVBKZBDKTUBJBV-MOBKVPTQSA-N 490.606 6.116 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927808 LJPUGRPGGYXVTB-IBVDHQSHSA-N 456.711 7.832 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(OCC)c1OC 215236051 QXLVRYMIYJMKBK-ZVBGSRNCSA-N 487.961 5.441 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cn(Cc2cccc(Cl)c2)c2ccccc12 408531794 RDPSXDBVFRTLJC-QRVIBDJDSA-N 478.404 6.888 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)S2)cc1 408535068 XQCUQGDTAFMHKW-MTJSOVHGSA-N 487.383 6.912 30 40 JKEB COc1ccccc1Oc1ccc(/N=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)cc1 408542024 JDGANTIZUKCOQL-MUFRIFMGSA-N 466.493 6.532 30 40 JKEB Cn1c(N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)nc2ccccc21 408668377 WLLXLMNUZHBETI-ZMOGYAJESA-N 480.322 5.269 30 40 JKEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccc(Cl)cc1Cl 408751692 ACHQGBOXZWEEAT-VGOFMYFVSA-N 475.138 5.490 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1Cl 408773370 IIUPXGZJBRRMCR-XQNSMLJCSA-N 486.955 5.622 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1cccc(C)c1 408808918 HAZIUESKTNCOFQ-UQQQWYQISA-N 471.578 6.552 30 40 JKEB C#CCOc1ccc2ccccc2c1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 408815333 JDLFHGWVEBYUIS-UHFFFAOYSA-N 488.568 5.600 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(Cl)c1OCc1ccc(Cl)cc1 408820767 ZXGNBIADCLSWKX-UHFFFAOYSA-N 454.357 5.976 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S/C1=N\c1ccccc1 408855545 GASQAPQQIOSMRW-FWDGFQIWSA-N 454.979 6.251 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1ccc(C(=O)O)cc1 408904217 GPCHOZIYQHJWTP-PCLIKHOPSA-N 482.536 5.507 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccc(C)cc1 408910670 HKLOLWCTLFMTJL-KIZKDISCSA-N 495.000 7.011 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(F)cc3)c(OC)c2)C2=C1CCCC2=O 408924228 QUYXGBASDSPIKX-UHFFFAOYSA-N 489.587 6.237 30 40 JKEB Cc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])c(O)c3)s2)cc1 408974663 GJDDFSCARFPLLO-VULFUBBASA-N 458.543 6.462 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1OC 408976707 SKNFKKIZAMQBHO-JVWAILMASA-N 488.569 6.547 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)S2)cc1Cl 408993137 UTYXCIBIISHGFC-ODLFYWEKSA-N 482.974 5.994 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O 408999524 DCQFASQOLZUVNC-ZHZULCJRSA-N 496.382 6.253 30 40 JKEB Cc1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc([N+](=O)[O-])c1C 409172953 GUZLUMAWXLEBCJ-SSDVNMTOSA-N 459.483 5.580 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 409199294 BHLZMDZWPNSCQY-KKMKTNMSSA-N 493.228 7.711 30 40 JKEB Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)c(C)c1 409199904 FNYVBSYDSNVIGQ-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 409226275 MPNRZONAUBWYBE-KGENOOAVSA-N 499.405 5.458 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)CC 409300733 ANTFWFLRGXUVQW-OAHLLOKOSA-N 472.383 5.180 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2ccc(F)cc2)c1 409402689 FTSALSDYTHLTLR-UHFFFAOYSA-N 492.554 5.730 30 40 JKEB C[C@H](C#N)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083809737 ATUBXEZXPLQGMX-SCSAIBSYSA-N 485.162 5.627 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(C)(C)C)cc1 1531276302 DNHRFIZCFYKWBF-HEOQCTJZSA-N 470.411 5.980 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(Cc2ccccc2)c2ccccc12 1531385713 YCGZOGITIJLDHO-ZCTHSVRISA-N 454.533 5.949 30 40 JKEB CN1C(=O)/C(=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2cc(Br)ccc21 686719 CPOMNTBAMVECDA-PBEZBYSDSA-N 456.409 5.630 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 781627 GWVNGQIBRMMOST-BVZFJXPGSA-N 465.977 5.662 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 878335 GHKJJHOYTONAFT-QHCPKHFHSA-N 479.418 6.000 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc2ccccc2c1 1092921 NTVWOMTYDPNHHK-TWKHWXDSSA-N 452.554 6.015 30 40 JKEB Cc1ccc2c(c1)N(C(=O)C(C)C)[C@@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 1409179 MTMONHXDULPPHE-MNNSJKJDSA-N 468.572 6.691 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414717 JMTWKHXABFPZKX-MHZLTWQESA-N 480.564 5.696 30 40 JKEB O=C1C(Cl)=C(c2ccc(Br)cc2)C(=O)C(Cl)=C1c1ccc(Br)cc1 1708219 CIUAODAKCXTUKF-UHFFFAOYSA-N 486.974 5.963 30 40 JKEB O=C(C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)N(c2ccc(O)cc2)C1=O)Nc1ccc(F)cc1 1796062 GWGVHXKBNLUFGJ-NARVGCKLSA-N 488.544 5.064 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1ccccc1 2151525 WYJUNKWGNXYPOS-DEOSSOPVSA-N 454.957 6.004 30 40 JKEB C=CCOc1ccccc1/C=C1\SC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC1=O 2412038 JAGZJWKYHCRMMU-QNGOZBTKSA-N 473.520 5.063 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Cl)c2)nc1C 2703952 FLRWUYFGVIXXHX-LJQANCHMSA-N 492.940 5.304 30 40 JKEB Cc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)c1 2729966 MANFRULZLDJPJL-AOKXBXCXSA-N 463.990 5.809 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3256872 SCYVHBOBFDZWFC-UHFFFAOYSA-N 478.573 5.772 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc(OC)c1OC 4211012 WKPIJHNOWAJDJJ-CRYYWNKWSA-N 474.532 5.831 30 40 JKEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 8426779 KBSWBBDWSWSRAV-CSGLMTGXSA-N 473.598 5.473 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3CC)n2)cc1 8445855 XDQUQNXSOYBZBS-UHFFFAOYSA-N 493.632 6.979 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)cc1C 8894974 RIJMTBGSRSKTDL-DEOSSOPVSA-N 484.577 6.013 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9122158 FCXMRVJUNNVINF-JOCHJYFZSA-N 474.969 6.349 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)NC1CCCCC1)c1ccccc1N2 9264286 YYHCMWNXOURPBK-ONOMSOESSA-N 481.596 6.696 30 40 JKEB CCCCN1C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)S/C1=N\c1ccccc1 9305684 SNWOJSBWXDRBHZ-ZLAFZYNXSA-N 475.408 5.958 30 40 JKEB N#C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 9404408 WVUFFBUSDFAKRG-CVKSISIWSA-N 451.817 5.730 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1 9427990 CBGQOSRKGUCIQV-IBGZPJMESA-N 473.268 5.273 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1 9482746 BGDFLQYZVZIHQG-MUUNZHRXSA-N 486.637 6.309 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)nnc1-c1ccccc1 9647070 HTSNMAZVRLHFFT-UHFFFAOYSA-N 493.614 5.003 30 40 JKEB CCOCCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3C)o2)S/C1=N\c1ccccc1 9720793 SPSCROAVKGKBKG-YWQSIKCOSA-N 466.990 6.549 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9968510 ZXPXVWWQZWKZLE-LJAQVGFWSA-N 481.680 8.450 30 40 JKEB Clc1ccc(CN/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 10118719 ATVYJEPDRQHCLF-KKMKTNMSSA-N 498.635 7.112 30 40 JKEB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccc(C)cc5)(c5ccccc54)[C@@H]3C2=O)cc1 12447524 VGBMPRHWWXXRDV-OTDFFUQNSA-N 498.582 5.957 30 40 JKEB O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 12558462 PMULOQULLGBGIR-VEWQFJOQSA-N 473.511 5.563 30 40 JKEB C[C@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)Nc1cccc(C#N)c1 12777698 ADZLPZHLBLGNES-HNNXBMFYSA-N 472.595 5.316 30 40 JKEB Cc1cccc(NC(=O)CN2C(=O)/C(=N\Nc3c(Cl)cc(Cl)cc3Cl)c3ccccc32)c1 13302092 ISAJDBUUVAFPLN-HFTWOUSFSA-N 487.774 5.757 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3F)nc(=O)c1[C@H]2c1cccs1 17242541 ATGQOPJNGOQVJA-IBGZPJMESA-N 467.591 5.463 30 40 JKEB Cc1ccccc1-n1c(-c2ccccc2)cs/c1=N\N=C1\CSC(=O)N1Cc1ccccc1 17835490 HWYOVDSRJRHRDX-FRUUGIBISA-N 470.623 6.097 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 19904447 XLLACHCNVFOXIT-ZQDHAPQSSA-N 491.584 5.113 30 40 JKEB COc1ccc(Br)cc1/C=N/Nc1nc(SCc2cccc(Br)c2)n[nH]1 20258396 YSQGTDLCZOTQHU-AWQFTUOYSA-N 497.216 5.077 30 40 JKEB Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1F 20575740 VOXPPODMXPSHRC-ODLFYWEKSA-N 462.955 5.335 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 33534143 LBMGKHRGLUMANQ-QHCPKHFHSA-N 482.363 5.823 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3ccc(C)cc3)c2c1 35164037 UWEABTLWEDCDSD-MEQIQYKBSA-N 492.575 5.706 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1 35973770 INNQNHQEXVCSJO-YXLNAYJUSA-N 458.602 5.456 30 40 JKEB O=[N+]([O-])c1ccccc1/C=N/c1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@H]2c1ccccc1 59506166 LAUMCXRZHFWXMR-RVLHIEJWSA-N 473.576 7.223 30 40 JKEB CCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCC 85810527 DDAIXTSCTQTFJR-UHFFFAOYSA-N 484.762 8.056 30 40 JKEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N/c1ccc(OC(F)(F)Cl)cc1 100107567 GLSNEHYQXLALIE-OFBVGVCLSA-N 474.316 5.098 30 40 JKEB O=C(/C=C/Nc1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 100394094 ZZIMGBAYORDXIN-MDZDMXLPSA-N 467.179 7.688 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc4ncccc34)N(c3ccccc3)C1=O)S2 100496625 NXMTWAQAKKWKRS-NPGLLJSBSA-N 496.617 6.422 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1 101109590 WINDHGDCXOAZDJ-HAHDFKILSA-N 469.628 6.560 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N/c1ccc(C)c(C)c1 101400218 FZRZWCLOZPIIAS-CMNMZUORSA-N 460.555 5.974 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102856676 KIRMDESYXJYTJF-LFVOPCPISA-N 477.523 5.201 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 102926516 SLVBAWRNEHHSNX-MOBKVPTQSA-N 490.512 5.079 30 40 JKEB Cc1ccc(Sc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])cc1 108449136 HYJOZYWITBXZCV-CIAFOILYSA-N 453.436 5.317 30 40 JKEB c1c(OC[C@@H]2CO2)c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)c1OC[C@H]1CO1 114071281 WOGKNDVLXTXKRA-KCQHYNJFSA-N 490.684 6.177 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OCC 214083111 XINOQSSXNPVSNJ-XDHOZWIPSA-N 464.370 6.193 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2CC)c1 408655569 DKUJBSKIZPEBMJ-UHFFFAOYSA-N 480.649 6.904 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Br)c3)NC2=O)c(C)n1-c1ccc(Cl)cc1 408740460 GELHOYUXAOSELA-RGVLZGJSSA-N 486.822 6.402 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1Br 408846264 IBWXZKCFIOWCKT-ZDLGFXPLSA-N 479.783 5.568 30 40 JKEB COc1ccc(Br)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408850763 DXRBUMZTYGWXLQ-QFEZKATASA-N 469.404 6.401 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)S1 408877142 TULOIHVAWVXXLG-FMCGGJTJSA-N 498.963 5.967 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OC(=O)c1cccc2ccccc12 408889386 FVVABHFSJQPREV-UQQQWYQISA-N 480.545 5.959 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(OC)cc4)c(Cl)c3)S2)cc1 408897262 RBWDMUYQDKFIFE-HMAPJEAMSA-N 494.956 5.468 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 408906501 CBHCNGPIQGTHJA-LYAUUULDSA-N 486.593 5.475 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccccc3)c(I)c2)cc1 408908859 DOSSPQHRZATFDU-XKZIYDEJSA-N 473.270 5.224 30 40 JKEB O=C1/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C(=N\c2ccccc2)N1c1ccccc1 408909508 DHYZRVNCCYXAIR-KWPJTZOTSA-N 486.553 5.240 30 40 JKEB Clc1ccccc1COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl 408930709 BAEQRABPKXAZHC-RWPZCVJISA-N 475.803 6.813 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc4c(c3)OCO4)N(C)C2=O)c1C 408961612 SYNGXCBWVFYECB-DKQZVYDOSA-N 473.598 5.927 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(I)cc3)S2)cc1 408967088 SDJXEOHAASPTAL-CPNJWEJPSA-N 485.350 5.282 30 40 JKEB CCOc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)Nc1ccc(C)cc1 409015309 ZLKYZOINPYWMSI-OGLMXYFKSA-N 454.530 5.405 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1ccc(Br)c(Cl)c1 409017385 WEZBLALQOKXIIR-WTUADNJESA-N 479.827 6.514 30 40 JKEB CCOC(=O)c1c(/N=C\c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)sc2c1CCCC2 409062906 CQMVJBDORJWYRP-NTFVMDSBSA-N 476.598 5.880 30 40 JKEB Cn1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409086313 QHUFPWCIABEIGR-MVTUMNDISA-N 469.654 7.394 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccc(C)cc1 409199238 AJRREMLHUNHAQS-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc2ccccc12 409347214 MXLCCRALQNEAEE-UHFFFAOYSA-N 485.927 5.379 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 409364420 XCNKUJFOPASTLS-UHFFFAOYSA-N 468.648 5.335 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O 1531281959 BYKZQEWVZWLBJA-OGLMXYFKSA-N 490.401 6.102 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2scc(-c3ccc(C)o3)c2c1=O 719613 IPDSSIRAFHBSCQ-UHFFFAOYSA-N 487.606 6.096 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 844320 UAWPLQHXVNFMMH-JOCHJYFZSA-N 456.369 5.747 30 40 JKEB Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1 887851 NLVROYSUUACLJC-UHFFFAOYSA-N 469.570 5.066 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 1450621 YGDFLKVWEZJSJD-HSZRJFAPSA-N 470.550 5.650 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C)C3 2294040 VJFBLYSAZAHEMD-QGZVFWFLSA-N 456.677 6.643 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c1OC 2424619 BEDDYLAJGMRDFV-IMRQLAEWSA-N 493.515 6.657 30 40 JKEB C=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O 2677048 QMTRFLIXQJTXKF-UHFFFAOYSA-O 472.421 5.737 30 40 JKEB COc1cc(Br)cc(/C=N/c2cc(-c3nc4ccc(C)cc4o3)ccc2C)c1O 3034024 UPZLVUJVOYVUMC-BRJLIKDPSA-N 451.320 6.339 30 40 JKEB O=S(=O)(c1ccc(/N=C/c2ccccc2F)cc1)c1ccc(/N=C/c2ccccc2F)cc1 3098166 RDJFMFOXKDPCRD-YAGSLNJISA-N 460.505 6.299 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3 3333607 GMERBRCVMCIPGB-UHFFFAOYSA-N 486.622 5.319 30 40 JKEB COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CNCCc3c[nH]c4ccccc34)c3ccccc23)cc1 8770126 QNSOXICMTHZKLD-FHWWYNCCSA-N 493.607 5.221 30 40 JKEB Clc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3)c3ccccc3n2)cc1Cl 9034270 FNHMIGWSVLUUFE-BRJLIKDPSA-N 472.173 6.812 30 40 JKEB CC(C)(C)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 9056609 BLGBHHBSHMIPLN-PCLIKHOPSA-N 479.536 5.941 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C(=O)N1CC 9295782 SNGFELKETUEBJC-BXHPTCRHSA-N 469.994 5.501 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(OC)c1 9307623 NWMFIBUCOZXWAW-UHFFFAOYSA-N 456.571 5.538 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)Oc1ccccc1 13850620 MVRAWQDECAMCOF-HNNXBMFYSA-N 462.497 5.354 30 40 JKEB Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 15981130 NKVLCJQVNLVQBI-PPOKSSTKSA-N 497.602 7.330 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)S/C1=N\c1ccc(N(C)C)cc1 17155042 UEUVGOVWCSBCTJ-XZMUBEAGSA-N 464.418 6.025 30 40 JKEB CN(/N=C\c1ccccc1Cl)C(c1ccccc1Cl)N(C)/N=C\c1ccccc1Cl 17325085 QOEOBARWBGJLKG-USYBVIFISA-N 459.808 6.577 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Br)cc1 18254900 CUYLECJUSNAVET-UDWIEESQSA-N 470.367 5.887 30 40 JKEB 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=O)[C@@H]5CC[C@]43C)[C@@H]2C1 39289734 QMHCWDVPABYZMC-XUIPKYMLSA-N 470.694 6.413 30 40 JKEB biogenic,in-vitro CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)S2)cc1 59247819 XBBUJTDWRWRXDT-ZHZULCJRSA-N 468.376 5.530 30 40 JKEB CCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCCC)cc2)cc1 98006777 DLLXGDVWYBAWKK-UHFFFAOYSA-N 480.689 8.369 30 40 JKEB CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](CC(=O)O)S(=O)(=O)O 100051158 ZZFUNQUTHVLHBV-HXUWFJFHSA-N 450.638 5.522 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)o1 100102962 KILYQTTXDGGSKG-FDVSRXAVSA-N 479.001 7.122 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N\c2ccc(Cl)cc2)S1 100142818 BUFNANQUHOCUTI-JHBQNGEISA-N 499.970 5.821 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102494465 LARJTALPPCATPT-SBXHHDGASA-N 486.568 6.494 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1 102512041 NFOLWCXRDJLDRQ-HFEWCJDKSA-N 492.959 6.332 30 40 JKEB COc1cc(/C=N/n2c(-c3ccc(Cl)cc3)cs/c2=N/C2CCCCC2)cc(OC)c1O 103372003 UJGWWXUKYLRBNQ-GKHFXRNLSA-N 472.010 5.708 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2Cl)c(I)c1 226333635 NKKWFCSCOBFSSP-CSKARUKUSA-N 454.691 5.266 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 408532811 VZAJGECINJVQMC-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)c(Cl)cc1Cl 408721620 VQBAKKVVSLRYQE-GZIVZEMBSA-N 480.105 6.322 30 40 JKEB Cc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N\OC(=O)c2cccc(Br)c2)c(C)c1 408722911 OEKKRFHCKAACPR-LVWGJNHUSA-N 467.319 5.778 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 408776054 MTYAECDPKKUDEE-RQZCQDPDSA-N 484.191 7.452 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N/c1ccc(C(=O)O)cc1 408790191 UWUUWFBDLZTJGX-RTJRSLRCSA-N 494.572 6.351 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c1OCC#N 408802793 HMHPJXZUZDUOBD-YUMHPJSZSA-N 451.592 5.351 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Cl)c(C(F)(F)F)c2)cc1)NCCc1ccccc1 408806181 BAZXTCTXFBQKFX-MNDYBZJGSA-N 460.883 5.847 30 40 JKEB CCOc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 408818758 YUZXZGWXIADTOA-ZCTHSVRISA-N 491.418 8.143 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1Cl 408846511 SSMGWBHKNXGBRS-VWLOTQADSA-N 485.967 6.051 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OCC)c1OCc1ccc(F)cc1 408932111 UEJHNJGIABJYLR-AJBULDERSA-N 474.576 6.119 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(Cl)c1O 408938119 KLAYAOBTDJNTBF-NQNNIARTSA-N 458.989 7.330 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408946164 YIFBDVXUDGVOSU-QDOCRILZSA-N 471.000 7.491 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc(Cl)c1O[C@H](C)CC 408960985 KUBOPHSMWPEAID-GNUZOCDUSA-N 460.983 5.816 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O 408995188 APIWKUDTXFECRT-YBEGLDIGSA-N 494.352 5.000 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(Br)cc3)sc3c2CCCCCC3)cc1C 409012864 JAMRCIDPFNWUGN-LQKURTRISA-N 495.486 7.789 30 40 JKEB CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCC(F)(F)F 409035165 OUZBSSBZLIWXQY-IZZDOVSWSA-N 494.338 5.528 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=N/c1sc2c(c1C(=O)NCc1ccccc1)CCCC2 409057274 KCDNLNXYUZLXSC-NDZAJKAJSA-N 457.643 6.216 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409079457 BHSIQQCMLIIDGK-ODLFYWEKSA-N 469.280 5.825 30 40 JKEB O=C(O)c1cccc(-n2cccc2/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 409090887 RCIGCTANQYNIHI-BRHJTBNZSA-N 465.534 5.984 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 409092882 WNADTALIVVRJSA-QWKVUHSCSA-N 495.601 6.090 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1C 409169725 YRVJWTLQCURDMV-FOKLQQMPSA-N 461.974 6.164 30 40 JKEB C#CCOc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 409195219 SGRHBZDRAILGLD-GZTJUZNOSA-N 495.725 5.198 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409202155 PKKUZNRNBLANIV-CVKSISIWSA-N 457.979 6.182 30 40 JKEB Fc1cccc(COc2ccc(Br)cc2/C=N/c2ccc(Oc3ccccc3)cc2)c1 409208864 CSNLPOLPDVLESO-STBIYBPSSA-N 476.345 7.710 30 40 JKEB C#CCOc1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccccc2)cc1 409216108 FAKOPZWDUWRMCN-MFKUBSTISA-N 485.175 6.767 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)S1 409240185 FUCNKPZPSSEMOY-YDZHTSKRSA-N 459.958 5.991 30 40 JKEB COc1ccc(Cl)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409284139 KYVLAKPQOSSRSH-UHFFFAOYSA-N 459.889 5.363 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OC 409306461 PIGSRCGASQPTAT-UHFFFAOYSA-N 489.915 5.371 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2OC)cc1C(C)C 409307104 RCQRWIKLGLIDIC-UHFFFAOYSA-N 498.627 5.851 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1ccccc1F 409318603 YXBIQFRDRDAIIC-UHFFFAOYSA-N 493.380 6.019 30 40 JKEB C=CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cc2ccccc2o1 409365812 OYUGSJDHLGTPFG-UHFFFAOYSA-N 478.662 6.463 30 40 JKEB C#CCn1c(C)c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531269997 SKCOKIHRKHMNAN-ZXSUQFSISA-N 475.390 5.451 30 40 JKEB COc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1 630352 WAXFLXPTFSUPPO-UHFFFAOYSA-N 456.567 5.759 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 723856 ZEBCRDDFRDRFPS-XMMPIXPASA-N 465.977 5.696 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1OCc1ccccc1C#N 2184895 KSRJZRSJNVZUOA-MFKUBSTISA-N 485.565 5.436 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(F)c1 2185700 TUFXYFXCNPKPDV-KBMIEXCESA-N 483.967 5.420 30 40 JKEB O=C(/N=C1/N=C/C(=N\Nc2cccc(C(F)(F)F)c2)S1)c1ccc(Br)cc1 3197038 FWEPUAODUWCHCY-GGDXTCBHSA-N 455.259 5.207 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cc(-c3ccccc3)c(O)c(-c3ccccc3)c1)Nc1ccc3ccccc3c12 3633845 OWENRACXZWBRER-UUWRZZSWSA-N 493.606 8.553 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(C(C)C)cc1 4035896 FMRGQAVMUNOEIF-NXCFDTQHSA-N 484.434 5.971 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCCc4ccccc43)c2C#N)cc1 6157088 HMNHAVPGMZSLBY-UHFFFAOYSA-N 491.616 6.367 30 40 JKEB CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1 8432807 VCXAZUKCSHWIMJ-VKGTZQKMSA-N 457.017 7.617 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(C)C3=O)o2)cc1 8452977 CJZGTCSEQGQAJK-SXVBQMOPSA-N 466.946 6.011 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 8821041 BKDIVGMCTKVYSR-WOJGMQOQSA-N 493.304 6.620 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(F)cc3)sc2c1 9339602 LEXXHTNOLZXXCX-QFIPXVFZSA-N 458.514 5.835 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(OC)cc2)cc1 9601096 NMEXFSDTFZKIIU-SBGXGKRISA-N 493.560 5.003 30 40 JKEB CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 9601445 NEKKYLAULPIWEF-MLNTVTBVSA-N 473.598 5.288 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1C 9993927 GFFXRZZDWSSVON-AREMUKBSSA-N 485.584 5.023 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(-c4ccccc4)cc2)C3=O)cc1 11869890 DPDSNYLFFXWJLJ-QRQIAZFYSA-N 462.501 6.335 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccc(Br)cc4[C@H]3C2)cc1 12193641 GIACJOKDAGNEKI-NOZRDPDXSA-N 495.804 6.910 30 40 JKEB Cn1c([C@@H](C#N)C(=O)c2cc3c(-c4ccccc4)nn(-c4ccccc4)c3s2)nc2ccccc21 12523739 YOQBTWHISQUXPI-NRFANRHFSA-N 473.561 6.131 30 40 JKEB Cc1csc(SCc2c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)oc3ccccc23)n1 12921295 ORNCHPVAZPUCDK-UHFFFAOYSA-N 491.594 5.594 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc4ccccc34)c2C#N)C1 13943831 UCDWLEKSBZCMIH-KRWDZBQOSA-N 461.656 6.441 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CCN(Cc1ccccc1)C2 19913583 SBGRLFWSLHUPBG-UHFFFAOYSA-N 476.652 5.519 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 20263407 LJFDQTGTIPRAAG-RUZDIDTESA-N 478.633 5.303 30 40 JKEB O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1CCCCC1 21722536 MOAOEGFYNVQDQW-MHZLTWQESA-N 461.562 5.016 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)/C(=N/Nc2ccccc2[N+](=O)[O-])S1 36633747 QBKGHKXMVYOAHH-XSMOSBQLSA-N 486.513 5.142 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3ccccc3OCc3ccc(C(=O)O)cc3)cc2)cc1 59104099 KUNIXEFQKDTDGP-RDRPBHBLSA-N 453.494 6.515 30 40 JKEB CCCCCCCCCCc1cnc(-c2ccc(OC(=O)CCCCCCCC)cc2)nc1 100073865 ZJIACJRNDWMXSX-UHFFFAOYSA-N 452.683 8.483 30 40 JKEB O=c1c(/C=N/Cc2ccco2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1 100104467 MCVUVXZGPCCVIY-DHRITJCHSA-N 481.002 5.933 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccc(Cl)cc1Cl 100175901 XPNKTTYHSSITRS-CRRDPOJUSA-N 499.394 5.502 30 40 JKEB CCOC(=O)Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)cc1 100218479 UNUBGPQSKGIBEH-MFKUBSTISA-N 477.567 6.212 30 40 JKEB CCOc1cc(/C=N/c2cccc(C(=O)OC)c2)ccc1OC(=O)c1sc2ccccc2c1Cl 100224435 FGJPFJINIQFUBE-RWPZCVJISA-N 493.968 6.710 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102706010 KREPGZNTBVIJMY-YDJIHCHBSA-N 491.550 5.455 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102727327 VQQGDVQFYBVVMY-DFXXOVSGSA-N 493.559 6.097 30 40 JKEB Cc1cc(C)c(NC2=C/C(=N/S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)c(C)c1 103321085 VQPFRCRJRTVYBQ-KRUMMXJUSA-N 472.610 5.907 30 40 JKEB CCC[C@@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@@]1(O)C#Cc1ccccc1 106587193 BKJQDSATKUPWJM-RYTSNQFKSA-N 455.598 5.679 30 40 JKEB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O 118932123 COCUESNLFPKATM-AETZYWAUSA-N 454.611 5.883 30 40 JKEB O=C(COc1ccccc1C=C1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1 408576022 QIOBUGLYSAGJAO-UHFFFAOYSA-N 451.400 5.186 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(Br)c3O)S2)cc1 408763846 PFAYWDOEKCRSFC-NVNXTCNLSA-N 482.197 5.371 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccc(F)cc1 408851565 LEVXONKTJHYWCQ-ZEGLZJJTSA-N 479.371 5.098 30 40 JKEB C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C(=O)N1C 408929712 MUYNAVWUGDEWMX-SIDOVAFHSA-N 481.799 5.222 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OC)c1OCc1ccc(Cl)cc1 408931037 GISPUWHZONCFCR-NDZAJKAJSA-N 477.004 6.243 30 40 JKEB CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1OC 408945552 WPYACYNGMXSDFF-UNSBUYSJSA-N 458.989 7.324 30 40 JKEB O=C1CCCC2=C1C(c1cc(Br)ccc1O)C1=C(CCCC1=O)N2Cc1ccccc1 409033286 KROBHRJXCBDMHU-UHFFFAOYSA-N 478.386 5.768 30 40 JKEB Cc1[nH]c2ccccc2c1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2 409077758 AAEDTFUAWJVZJZ-DHGZJRMGSA-N 473.642 6.962 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccccc1Cl 409080619 NKJRUOAATOXTSY-FHTWKPHZSA-N 493.072 7.762 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccccc2)c1 409144542 LOEWXVRIULABDU-JJUJOOSHSA-N 484.555 5.492 30 40 JKEB CCCN1C(=O)S[C@H](Cc2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409149395 FAGNMFLTJIOCKT-HXUWFJFHSA-N 458.967 5.206 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409199502 DUYNJVLVKAYTHG-ZMOGYAJESA-N 455.308 6.004 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)cc1 409212439 QBALZYJJGHJWIQ-YCJCGMCGSA-N 452.668 6.029 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1Cl 409212869 RGFIZNIIONKRCH-KBKYJPHKSA-N 483.620 8.047 30 40 JKEB Cc1ccc(NC(=O)COc2ccc3ccccc3c2/C=N/c2cccc(Cl)c2C)cc1Cl 409215310 XESRYBOYYKQVBQ-FJEPWZHXSA-N 477.391 7.532 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)S/C1=N/c1ccc(F)cc1 409221583 SHYCWDYGYANKCD-MNEJGJRCSA-N 476.573 6.346 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N/c1ccc(F)cc1 409235788 QQMNBFKQNVHKBX-PBKXMLBXSA-N 480.568 6.324 30 40 JKEB Cc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc2n1CC#N 409289292 FQIMNHFHJRODDA-UHFFFAOYSA-N 457.493 5.479 30 40 JKEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 409315920 KYONXSWWTXHKMN-UHFFFAOYSA-N 484.394 5.217 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC 409344722 GQJZDLZQUHTWQF-GZTJUZNOSA-N 494.819 5.529 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cc2cc(Cl)ccc2o1 409357331 IMIRPMNRNJCQES-UHFFFAOYSA-N 466.994 6.385 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 1531263565 YSKJSTYXOUYSMF-HWDKICEFSA-N 498.808 6.777 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c(OC)c1 682650 ZXYCFNBHOFUGTN-JOCHJYFZSA-N 474.479 5.409 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1 936864 HDGGGBJJMNEGBS-QHCPKHFHSA-N 499.398 5.831 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 1409178 WSGRMZHZXFIYGB-YUDQIZAISA-N 480.608 6.560 30 40 JKEB C=CCn1c(SCCC(=O)Nc2cccc(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCCC3 1514900 XCIPQNNYHWXMCU-UHFFFAOYSA-N 493.576 5.663 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3ncnc4sc5c(c34)CCCC5)c2C#N)C1 6075242 YGSPSPBVXZMFLY-CQSZACIVSA-N 496.727 6.385 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 6924757 RSXUZEVJNLYEKC-LSHDLFTRSA-N 456.321 5.134 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccccc2OCc2ccc(C)cc2)C1=O 8438478 XHCJMCLSVWPNEU-ITYLOYPMSA-N 499.632 6.680 30 40 JKEB Cc1ccc(/C=C\c2cc(/C=C/c3ccc(C)cc3)nc(SCc3cccc(C)c3)c2C#N)cc1 8763273 RJGQFGYHMPKXEW-JRDMOELTSA-N 472.657 8.512 30 40 JKEB Clc1ccccc1CN/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 8811334 CRWQJSDBCIZYAL-RWPZCVJISA-N 479.805 6.958 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8893395 RIOWELFMPGHPPT-JOCHJYFZSA-N 458.539 5.906 30 40 JKEB CCCOc1c(I)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 9197263 LTDJKZGJVUOQCP-LSHDLFTRSA-N 493.172 5.519 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 9264677 UHFUVDSEOVUEJI-KBKYJPHKSA-N 495.750 6.374 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 9310399 SXWIMYSNOOEZDD-WSDLNYQXSA-N 473.535 5.451 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424043 LOTRVKOGJVJPKW-WTYVLRPYSA-N 481.592 5.954 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1 9850276 NLEBDSHKXQXVLZ-AOKXBXCXSA-N 497.979 5.648 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCCC2)c(Cl)c1 9928604 DSDTWPFETLTMNF-UHFFFAOYSA-N 484.025 5.028 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(CC)cc2)cc1Cl 9969595 DXPISNUJWBFAJB-HSZRJFAPSA-N 465.933 5.673 30 40 JKEB Cc1cc(C(C)(C)C)ccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nn(-c3ccccc3)c(O)c21 9971078 BEXQWAPFWXUVHP-HSZRJFAPSA-N 455.602 6.384 30 40 JKEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccccc1 12413084 ZBYDCQLRHRMWPK-GNBJCERTSA-N 489.568 5.598 30 40 JKEB CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 12628420 KAMJZBCKPQQQIH-XSMOSBQLSA-N 494.444 6.153 30 40 JKEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 12638540 VWSXLNHSWZAVMQ-FVDSYPCUSA-N 498.073 7.044 30 40 JKEB C=CCSc1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC=C 12793654 RUMAFKDZFSEDAY-UHFFFAOYSA-N 458.008 5.245 30 40 JKEB O=C1/C(=N/Nc2ccc(Cl)cc2Cl)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 13574638 WHHMLSYTMIDHSL-LKUDQCMESA-N 454.273 5.121 30 40 JKEB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 14271514 YZLXHLYWUOTTDD-LBPRGKRZSA-N 462.040 5.560 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3cccc(Cl)c3C)o2)ccc1O 16250052 DULAGFDSGHMFPR-RWPZCVJISA-N 457.917 6.688 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19832346 JEQUZSCIXCRXDF-YADARESESA-N 480.402 5.762 30 40 JKEB Cc1cc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)n2c(nc3ccccc32)c1C#N 25388782 CXIHDJJGEOCLEW-UHFFFAOYSA-N 450.567 6.050 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C2=O)c2ccccc21 28182593 ZDPJKYUVEGJHQV-MXAYSNPKSA-N 461.920 6.957 30 40 JKEB O=C1/C(=C\c2ccc(N3CCCC3)o2)S/C(=N\c2cccc(Cl)c2)N1c1cccc(Cl)c1 32106971 FCACWSYIHRGULS-KLUIENCOSA-N 484.408 6.995 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 33932447 CTBCVCBQDBCCCY-KNPMLNIMSA-N 481.614 5.469 30 40 JKEB CCOc1cc(/C=N/Nc2ccccc2)cc(I)c1OCc1ccccc1 35077402 OFHSGIJVRAUNKF-BUVRLJJBSA-N 472.326 5.715 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)c2c1 35164849 NVMIDXKMBACJSO-AREMUKBSSA-N 466.537 5.306 30 40 JKEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)ccc1O 38200679 GGQOFZKHCBYBOJ-WYMPLXKRSA-N 497.305 5.233 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)Nc1ccccc1[N+](=O)[O-] 59474784 UJRHARAGGKFQLA-BHGWPJFGSA-N 498.973 6.045 30 40 JKEB C[C@H]1CCC[C@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@H](C)CCC[C@H]1C 102652174 ZUOJLKWOJPKGHI-KJGYPYNMSA-N 480.440 5.107 30 40 JKEB CCCC/N=c1/scc(-c2ccc(C)cc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1 103371593 HCHOYHHRZMAXRR-ZKLGUCMTSA-N 491.664 6.961 30 40 JKEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc(Cl)cc1Cl 107922301 TZTXOHXHABWLKM-LGJNPRDNSA-N 466.434 5.518 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)SC1=Nc1ccccc1 260567594 MAJNGJNKVJEXGY-YMTQWUKOSA-N 459.659 7.111 30 40 JKEB C[C@H]1CC(C)(C)N(C)c2ccc(/C=C3\SC(=Nc4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21 260568032 NBOLHNRYOPNGTP-RJRDHINESA-N 490.673 5.479 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc(Cl)cc1 408596060 PBYWIOOSKUOZQX-CCVNUDIWSA-N 455.341 6.393 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cn(CC#N)c4ccccc34)S2)cc(C)c1Br 408759452 FGGSPTMFSQYZDJ-ODLFYWEKSA-N 465.376 5.436 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1 408800962 QMAXYCWZHVRAST-MZFJOGFUSA-N 497.664 6.891 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)S1 408864456 VZSSUNHTERFPBI-JJFYIABZSA-N 470.425 6.909 30 40 JKEB Cc1c(/C=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Br)cc1 408909614 HOAWXJZVRSSDPE-QFEZKATASA-N 463.335 6.115 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Br)c1OCC 408924778 QYGXBNCBZHSWIB-UHFFFAOYSA-N 488.422 5.680 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)ccc1Br 408931560 NDRKLGFLRYTTLZ-WGOQTCKBSA-N 452.396 5.752 30 40 JKEB Brc1cc(/C=N\c2ccccc2I)oc1Br 408953380 PCZQPCLBDUKREA-UUASQNMZSA-N 454.887 5.160 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)c([N+](=O)[O-])cc1OC 408979201 PYDVRRTUOAIAJD-AFUMVMLFSA-N 451.548 6.534 30 40 JKEB O=C(Oc1cccc(/C=N/Nc2nc(-c3ccccc3)cs2)c1)c1ccc(Br)cc1 408987374 OIZSJGZFKHHIIX-AFUMVMLFSA-N 478.371 6.238 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)C1=O 408996542 IPWPBHAFGJLOMV-UQQQWYQISA-N 486.637 6.761 30 40 JKEB CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)N2C)cc1 409018262 SQKRTRXLBDAVTC-NDMCFCFYSA-N 457.511 5.229 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)O)c2)C2=C1CC(C)(C)CC2=O 409065595 HVUIQFAUYYSWTA-UHFFFAOYSA-N 465.590 5.246 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1OC 409077915 BHNASYIJHNEYMB-FFTYPLOUSA-N 456.567 6.241 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409096278 JZEVQVKUODQSMO-GIJQJNRQSA-N 484.788 6.457 30 40 JKEB Cc1oc(/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)c(C#N)c1C 409139207 BMRPRWCXQOCFTP-CCVNUDIWSA-N 459.343 7.013 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 409209907 ICTLACYKSRHXMB-YDZHTSKRSA-N 488.281 5.538 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1C(C)C 409211563 OBDHSYPMJXKKOQ-WKYGKRKESA-N 493.507 6.495 30 40 JKEB COc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Br 409212622 QZWJVELFQSQJKE-YDZHTSKRSA-N 461.153 6.763 30 40 JKEB CCOc1ccccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409287617 XFZYABVTCPCYSJ-UHFFFAOYSA-N 488.341 5.853 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1 409290897 NUGZPBGVCQFHEP-UHFFFAOYSA-N 477.406 5.746 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409300077 UMQYOVSIXGDDRN-SFHVURJKSA-N 467.525 5.878 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c(Cl)c2)o1 409316522 YSKJSTYXOUYSMF-AWEZNQCLSA-N 498.808 6.777 30 40 JKEB COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc12 409322908 YNIYHRXTIWVIPY-UHFFFAOYSA-N 490.401 6.251 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3c(C)n(Cc4cccc(C)c4)c4ccccc34)C2=O)s1 409336583 PXDSPFVBXDHHEQ-AFICAVPVSA-N 472.639 6.138 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 409363442 WDGPFLDYTHUNCV-PGRDOPGGSA-N 464.635 5.292 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccc(O)cc3)sc2c1 703129 OHVMOUIZIBFASN-XMMPIXPASA-N 496.544 6.148 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccs2)cc1OC 838736 IMPSLYBHRYTALO-SSOJOUAXSA-N 467.587 5.079 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2)cc1 1411024 KDIVRJORMAKKRU-HHHXNRCGSA-N 496.563 5.396 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC 1438601 XVAWPWPFYDYWLJ-DWXRJYCRSA-N 491.584 5.026 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 2074406 IYYFAICGGVMCHI-NFQMXDRXSA-N 491.584 5.114 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2cc(Cl)c(O)c(OC)c2)C(=O)N1c1ccccc1CC 2084069 UVKZDRXJKSDYRQ-HVSIYQNKSA-N 493.028 6.988 30 40 JKEB COc1ccc(-n2c(NC(=O)c3ccc(Cl)cc3)c(C#N)c3nc4ccccc4nc32)cc1 2286317 HFVULPJOUAUHON-UHFFFAOYSA-N 453.889 5.360 30 40 JKEB CC(=O)C1=C(c2ccc(Cl)cc2)N(c2ccccc2)C(=S)N[C@H]1c1ccc(Cl)cc1 2616100 LLRXGUBTVYMDAW-QFIPXVFZSA-N 453.394 6.430 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 2801484 MTRQDPBTYNUEOB-ZBLYBZFDSA-N 476.016 6.578 30 40 JKEB CCN(c1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1)C(C)C 3245797 JMFKZZIIIWGKAL-UHFFFAOYSA-N 473.598 5.740 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)C1=O 8438399 NSAHVZCKUWQBJA-JLPGSUDCSA-N 472.610 6.255 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8973603 ZFGQOIMSYQACQY-HSZRJFAPSA-N 470.550 5.786 30 40 JKEB COc1cc(OC)cc(C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)c2nc3ccccc3o2)c1 8991567 NHSQIMDPQMFKAV-JVWAILMASA-N 491.543 6.848 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9043655 QPOZOJGVLWTNFX-QFIPXVFZSA-N 472.566 6.278 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccc(C)c(C)c1 9305707 DWZIDZAHBGREID-YMURDISESA-N 460.574 6.645 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9353924 REVFUVPDYVJNTK-WTYVLRPYSA-N 495.619 6.129 30 40 JKEB CCCC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 9380328 UERXLIRAJGJPEI-NNLCKWJRSA-N 488.451 5.790 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(F)c1)N(C(=O)c1ccccc1)c1ccccc1N2 9380759 BBMHXUFVRPPGDD-QXNWPYRLSA-N 488.562 7.040 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc3ncccc23)c1 9494548 RJFOHKPAQILUJG-UHFFFAOYSA-N 477.973 5.522 30 40 JKEB Cc1c(/C=N/NCc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 10118881 LTFUNGADZXNGAN-IPPBACCNSA-N 456.804 7.082 30 40 JKEB O=C(Nc1ccccc1Cl)[C@H]1CC(=O)N(CCc2ccccc2F)/C(=N/c2ccc(F)cc2)S1 12375484 PJZYDUUNGJMRSD-YRUIYKTESA-N 499.970 5.821 30 40 JKEB S=C(NCc1ccccc1)N/N=C/c1cccc(OCCOc2ccc(C3CCCCC3)cc2)c1 13942215 ZJNQXDGYTDWINH-DFKUXCBWSA-N 487.669 6.190 30 40 JKEB CCOc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1O 14945058 OHMINKLZHXELRD-MMTVBGGISA-N 462.549 6.297 30 40 JKEB COc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 16736928 LMGWPAOMKJKMSX-IGQYLQMFSA-N 498.560 5.496 30 40 JKEB COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 28218079 XHVMQERAUIWFLQ-AFUMVMLFSA-N 484.419 5.666 30 40 JKEB O=C1/C(=C\c2cc(Br)cc(I)c2O)Sc2ccccc21 33296104 YKDFDYFYFUHJGJ-AWNIVKPZSA-N 459.102 5.089 30 40 JKEB CCCOc1cc(Br)c(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 33540655 DQWZDPDQIZCHEJ-UHFFFAOYSA-N 474.395 5.290 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(C)cc2)ccc1Oc1ccccc1 59488284 WIQNMAXJCCPDBJ-UZWMFBFFSA-N 493.994 8.053 30 40 JKEB FC(F)(Br)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95686725 AWVFMOQHHHUYSE-UHFFFAOYSA-N 480.949 5.576 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 97950459 DSYJVVFIHVOASW-SMCANUKXSA-N 484.640 7.677 30 40 JKEB COc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC 100323121 VINDPRBIBGPYLW-HSIVCTKQSA-N 474.582 5.385 30 40 JKEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCCCC1)C2 100820747 CAFLOWWGYFEBFJ-MQPGMTKUSA-N 474.706 5.503 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccccc2)C(=O)[C@@H]1C(C)C 100988275 MNQYSBXHNSXMSB-MUUNZHRXSA-N 483.741 7.997 30 40 JKEB CCCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)O)cc1)Nc1ccccc1-2 101007255 GRUFQDVRCBFJQF-NRFANRHFSA-N 450.564 5.802 30 40 JKEB Oc1c(/C=N/C2CCCCC2)c(CSc2ccc(Cl)cc2)nn1-c1nc2ccccc2s1 104262430 SROJUGGLURIPNN-VULFUBBASA-N 483.062 6.885 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)c1 408589101 DAWGLSXCPBBVNC-WYMPLXKRSA-N 475.726 6.140 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)c1 408591879 KXXMLLMKZUAOOZ-WYMPLXKRSA-N 475.726 6.140 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)c1 408629874 JNRICUGHKRWPDS-UHFFFAOYSA-N 482.627 5.116 30 40 JKEB Cc1ccc(/N=N/c2ccc(O)c(/C=C3\SC(=Nc4ccccc4Cl)NC3=O)c2)cc1C 408727202 XPTONGIMIXLUGD-KMZPAEFNSA-N 462.962 6.969 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OC 408756172 UOKSITUMRNKFCS-UYRXBGFRSA-N 457.393 5.640 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])o3)S2)cc1 408767290 ZACVLKVFTKIJIT-NDENLUEZSA-N 464.459 5.217 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1OCc1ccc(Cl)cc1 408853234 QDVBFABKLVPUGY-MSXFZWOLSA-N 454.870 5.798 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OC(C)C 408897534 XORHAGOHTGPJEE-UHFFFAOYSA-N 472.025 6.109 30 40 JKEB CCCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)S/C1=N\c1ccccc1 408909468 DACRNWSKKHHQKR-MBSDTRKCSA-N 497.447 7.586 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC(C)C)c(OC)c2)C2=C1CC(C)(C)CC2=O 408917689 ABHPPVZNDSUSRP-UHFFFAOYSA-N 479.661 6.578 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OCC)c1OCc1cccc(F)c1 409034594 IAKWUHSJJOHUFV-HCNMGLPWSA-N 496.398 6.246 30 40 JKEB CCCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(C)C1=O 409067110 JHOQGUJZQPDQGZ-XFKFKZEQSA-N 489.391 5.560 30 40 JKEB C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OCC 409075471 VVOPJBSFJCDTRF-UHFFFAOYSA-N 459.586 5.259 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1OCC 409078894 DTJJWAAFRWTLHY-TWDJDDHFSA-N 459.011 6.397 30 40 JKEB COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1OC 409085535 XFSBEQWCOGRGQY-ADQWEYKISA-N 488.993 5.160 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1C 409092660 XMERHRAQPGZUBU-ACXHZZMFSA-N 485.653 6.925 30 40 JKEB CCCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409093204 ZGMSYOWNLHFHFR-DDBXXPGKSA-N 474.670 7.691 30 40 JKEB Fc1cccc(COc2c(Br)cc(/C=N/c3ccccc3)cc2Br)c1 409209129 HHCMPIHRLRTFFO-WYMPLXKRSA-N 463.144 6.680 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1 409219590 RVBGKDMEQPBUGN-JFLMPSFJSA-N 481.390 6.097 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(OC)cc1 409236520 SPAGPDRBZGMFOH-ASAQIREPSA-N 463.515 5.796 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1C 409258500 UIIMEBMGZHDDAY-UHFFFAOYSA-N 487.552 5.149 30 40 JKEB C#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409279365 GWURZTCXUTYXLT-UHFFFAOYSA-N 464.363 5.101 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(SC)cc2)cc1C(C)C 409283030 PXURCUIITNUXPG-UHFFFAOYSA-N 471.626 6.498 30 40 JKEB COc1cccc(-n2c(C)cc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2C)c1 409285728 WWOLNNSMQNNUMZ-UHFFFAOYSA-N 493.405 5.581 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409294674 CCHSDWRSGIMLBZ-UHFFFAOYSA-N 452.602 6.351 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)CC 409319915 NPCFUSOPUVTUDI-CQSZACIVSA-N 476.802 5.824 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409357634 AZDGIGGSSFUEAK-UHFFFAOYSA-N 478.565 5.647 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O[C@@H]1c1cc(OC)ccc1OCC(=O)O 585266269 DQXOBHXUIPKKGC-YQHHHJOQSA-N 492.999 6.991 30 40 JKEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 1531219127 KRMGWRBSNXANGF-MXAYSNPKSA-N 472.383 5.135 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OC 1531275180 CBIMWSBKJXMUAD-ZFILKEQLSA-N 478.774 5.225 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1 1531383241 DDRAJLUOSZFHPB-KBVAKVRCSA-N 483.930 6.317 30 40 JKEB CCCCCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21 2290327 SRPUMXPPAHTUKH-UHFFFAOYSA-N 456.564 5.168 30 40 JKEB Cc1ccc(C(=O)Oc2c(Br)cc(/C=N/c3cccc(C)c3)cc2Br)cc1 3082784 VVXNQGXAAPTPPJ-DHRITJCHSA-N 487.191 6.798 30 40 JKEB C(=N/Nc1nc2ccccc2s1)\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 12559784 ADCAVQZABAUCBN-CVKSISIWSA-N 453.527 5.366 30 40 JKEB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 12600559 CPMATKLNUCDMGV-DWLFOUALSA-N 451.588 5.870 30 40 JKEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3csc(-c4ccc(Cl)cc4)n3)c12 12681224 ZCNYJYJTVQBKKF-OUKQBFOZSA-N 458.974 6.456 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(Cl)cc2)c1 13286049 CLJOKMFLWXDMLD-NPGCFZLRSA-N 464.015 6.827 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c1C 14359350 UJSWDNUFNNCREC-UHFFFAOYSA-N 483.559 6.683 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C2\C(O)=Nc3ccc([N+](=O)[O-])cc32)C(=O)N1c1ccccc1CC 15018400 XBVJYCFFZBLIQL-FBPNTZIXSA-N 498.564 6.500 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] 15162719 COXRRSPRZGFZBH-SKWYYERQSA-N 488.569 5.188 30 40 JKEB C(=N/CCCCCC/N=C/c1cccc2cc3ccccc3cc12)\c1cccc2cc3ccccc3cc12 17820407 NTJMJJAANJGLPV-USKKBRKXSA-N 492.666 9.398 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1O 18137776 JTBGSPUEJBIUGL-WBYAUDGUSA-N 475.526 5.422 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Br)cc1)CCN(Cc1ccccc1)C2 20518467 MRGOWFDNTLHJKC-UHFFFAOYSA-N 493.430 5.005 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)C(C)C)c2)c1O 32111915 GSFFOFBUDDDIMI-LSHDLFTRSA-N 484.188 5.661 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 34704809 QSGOUCVXVVJXDB-CYBMUJFWSA-N 481.836 6.208 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 35164423 KZRAPHHKYMBCEO-AREMUKBSSA-N 478.633 5.566 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F 35164466 UAWKPFJYFZBPTG-VWLOTQADSA-N 466.597 5.696 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164856 UIYAGXFNVAWCNW-SANMLTNESA-N 482.536 5.006 30 40 JKEB CCCCCCCSc1nnc2c3sc4nc(C(C)C)c5c(c4c3ncn12)CCCC5 53290326 OHOFXNQZYFWBDJ-UHFFFAOYSA-N 453.681 6.952 30 40 JKEB CCCCCCCCCCCCCCCCCCN(CCO)CCCN(CCO)CCO 56897652 KRZCNRGNPAESDC-UHFFFAOYSA-N 458.772 5.219 30 40 JKEB in-man C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1Cl 59198204 PGLGGJYBRPKXKP-RIYZIHGNSA-N 494.128 5.275 30 40 JKEB Cc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59302107 XHVGHYQPBFIXGO-LQKURTRISA-N 453.498 5.985 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(SCC(=O)Nc4ccc(C(C)C)cc4)sc3c2)c1O 59459184 NAIZCVXRSULTDI-MZJWZYIUSA-N 491.638 6.615 30 40 JKEB COc1cc(/C=N/Nc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 59536583 QUKFBBHCDMANMG-BRJLIKDPSA-N 480.189 6.790 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 97953090 NLRYANDQORFJIH-UHFFFAOYSA-N 480.410 5.619 30 40 JKEB COc1ccc(/C=C2\S/C(=N/c3ccccc3F)N(C3CCCCC3)C2=O)cc1Br 100286162 ZEAHWKPAAUGZQM-USXILQPXSA-N 489.410 6.534 30 40 JKEB O=C1/C(=C/c2cccc(Cl)c2Cl)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 100403224 UHIONCWWCSBYEM-QFVKKHJYSA-N 453.394 6.666 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccccc3F)sc2c1 102875404 CSBQUAADPXFESC-MRJHHRETSA-N 460.486 5.070 30 40 JKEB CCCCCCCCCCCCNC(=O)c1cc[n+](Cc2ccc(Cl)c(Cl)c2)cc1 104131070 JOHKNKCEHHNGDW-UHFFFAOYSA-O 450.474 6.980 30 40 JKEB Cc1cccc(COc2c(Cl)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2Br)c1 111459108 WAQUPLXCEXAQTD-VROXFSQNSA-N 475.730 5.739 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C(C)C)SC1=Nc1ccccc1 260572216 UASSDAZIQVDTMZ-QRDDBRQXSA-N 491.701 6.828 30 40 JKEB CC1=NN(c2ccc(Br)cc2C)C(=O)/C1=C\Nc1sc2c(c1C#N)CCCC2 408534873 RONWNWPHBRAZNX-BOPFTXTBSA-N 455.381 5.288 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(C(C)=O)c3)c2-c2ccccc2)cc1 408741870 LSBZIEUFWWTHMP-PPFNPFNJSA-N 484.599 8.163 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@@H]4C)C3=O)cc2)c1 408863259 LNPTZHLGHHOKPW-KBVZJXLRSA-N 496.676 7.757 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cc1OCC 408913987 RXLGPFCHYFAXOT-HSHJPCDPSA-N 478.658 6.983 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OC 408945798 XJKQPMQNZFBUEU-PODFCCBWSA-N 483.011 7.246 30 40 JKEB CCOC(=O)COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 408973221 KOKYIRWIANRWIV-KFLOGIKRSA-N 458.539 5.437 30 40 JKEB O=S(=O)(N/N=C\c1ccc(Sc2ccc(Cl)cc2)s1)c1ccc2ccccc2c1 409022642 FDBQFFJNKDTHIM-UCQKPKSFSA-N 459.017 6.018 30 40 JKEB Cc1cccc2c(/C=N/CCNc3cccc4ccccc34)c(C)n(Cc3ccccc3Cl)c12 409044756 OZJOYEOGYPLGSY-BIZUNTBRSA-N 466.028 7.644 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 409046557 KPFLPCIHGSUEFW-UHFFFAOYSA-N 493.346 6.142 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 409054576 SRJPDDMBRCNQOJ-ULJHMMPZSA-N 499.588 5.436 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c2C#N)C1 409089370 MFNGNSVEXPPMMH-UFFVZDAASA-N 453.611 6.972 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409092171 WCGZYSMCRDXHOU-BRJLIKDPSA-N 461.352 6.073 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccc(F)cc1 409197753 OBSZGAJFQRKUSW-JFLMPSFJSA-N 461.518 6.013 30 40 JKEB CCN1C(=O)/C(=C/c2ccccc2Sc2ccc(Cl)cc2)S/C1=N/c1ccc(OC)cc1 409228987 ICXJANLSUPWJDI-YUBLGUFESA-N 481.042 7.124 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)o1 409235955 QURLOJOLWOALIO-RGVLZGJSSA-N 453.907 6.017 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)S/C1=N/c1ccc(OC)cc1 409252335 XIINBNMDGWTSDI-FYCBZXFJSA-N 483.933 6.141 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OC(C)C)cc12 409277991 CMOGRSNETSGUSL-UHFFFAOYSA-N 498.495 5.396 30 40 JKEB C#CCOc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409278998 GBHNOXAMTXUODY-UHFFFAOYSA-N 464.363 5.101 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Br)cs1 409281108 MYRKMRHVBQLBCU-UHFFFAOYSA-N 450.317 5.516 30 40 JKEB Cc1cccc(COc2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)cc2)c1 409299315 PUCSIKGWTPCJGI-UHFFFAOYSA-N 490.401 6.052 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4cccc(F)c4)c(OC)c3)C2=O)s1 409337728 ZFRVEYBFSRYMIX-BAIFKEBXSA-N 469.563 5.245 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3cccc(SC)c3)C2=O)cc(OCC)c1OCC 409351555 UWQRJHUKWOZPOA-KGENOOAVSA-N 471.669 6.340 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(N2CCCCC2)cc1F 1531161781 CTDYOMJFTFYMQI-DICXZTSXSA-N 485.401 5.468 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC 2088328 SXTMYIHRXFYEHJ-XDBZFTIUSA-N 484.640 6.760 30 40 JKEB C=CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2280769 IIJFYJWLQKXOAF-UHFFFAOYSA-N 484.625 5.592 30 40 JKEB O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1sc2ccccc2c1Cl 2329200 LZUCIPXEFBQRMZ-UHFFFAOYSA-N 490.993 6.710 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(Cl)cc1 2625533 CBXCOJUHTNRORQ-UHFFFAOYSA-N 464.334 5.077 30 40 JKEB Cc1cc(Cl)ccc1/N=C1/N=C(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21 3529882 YUZDZDCMHYZQTM-UHFFFAOYSA-N 456.855 6.327 30 40 JKEB CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 4637459 SDTADRFGPVUFCS-FQRUVTKNSA-N 453.517 5.221 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cn(Cc4ccccc4C)c4ccccc34)C(=O)N=C2S1 8408014 OUQMCKVRDQWVTJ-DAVZBEIMSA-N 497.668 6.978 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 8837658 MGCNWBZEQCPIGW-OAQYLSRUSA-N 476.579 5.766 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O 9280113 ZEKFZXCGUVQGPE-JWGURIENSA-N 477.969 6.676 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9312192 OYYXMKUMZAROIK-MMTVBGGISA-N 495.575 5.396 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 9353913 HDQOKZDAKSJOOZ-XMMPIXPASA-N 486.911 6.212 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 9379833 ZSJJWHZMSVTOPO-HXUWFJFHSA-N 468.734 5.885 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1)c1ccccc1 9380195 VWUNQCAJDZGZLG-HXUWFJFHSA-N 481.289 5.074 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1 9434741 YMEXKMRVQVHCCH-BNHRFMORSA-N 494.635 7.176 30 40 JKEB O=C(NCCc1ccccc1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 9805409 OXDSOZCKZPXLNM-SBGXGKRISA-N 478.017 5.221 30 40 JKEB C=CCn1c(SCc2cn3cccc(C)c3n2)nc2scc(-c3cccs3)c2c1=O 13063077 HMGJQOYDYVRNPX-UHFFFAOYSA-N 450.614 5.621 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc3ncccc23)c1 13286114 AWMRVJPLNVKYQU-NPGLLJSBSA-N 480.618 6.722 30 40 JKEB CCCCCCOc1ccccc1/C=N/c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 13895527 RLPKMRFZSPKLAN-MWAVMZGNSA-N 458.005 7.902 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)S2)c(C)c1 13939996 IOYXMUNYHLMQQS-HMAPJEAMSA-N 451.016 7.000 30 40 JKEB Fc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)cc2)cc1 14257479 NVODAFRKAZMJLF-LGJNPRDNSA-N 482.378 6.737 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3O)C(=O)N2c2ccc(C)cc2)cc1 15774280 PPVAZPVINQCCTE-DDOPLPCHSA-N 479.399 6.580 30 40 JKEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2Cc2ccc(F)cc2)cc1 18113959 KFQMDZLJPYPBLR-MLNTVTBVSA-N 491.588 5.612 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br 20068924 BLQZMPZQMRUWRA-GAJHUEQPSA-N 466.375 5.374 30 40 JKEB Cc1ccc(C)c(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c1 21722038 QPAZVIBFEBBVBK-HHHXNRCGSA-N 457.599 5.984 30 40 JKEB C=CCOc1ccc(/C=C2/C(=N)N3N=C(C45CC6CC(CC(C6)C4)C5)SC3=NC2=O)cc1OC 41076319 XAIUMXAKZNNPOZ-AUUVNHETSA-N 476.602 5.096 30 40 JKEB CCN(Cc1ccccc1)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1 44973468 RWHVPEYCOFENNS-QFIPXVFZSA-N 472.614 5.083 30 40 JKEB CC(=O)c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c1 59427607 NLBSQERHJMCNAW-RUMWWMSVSA-N 485.543 7.673 30 40 JKEB CCCCCCCCCCCC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC 97945206 VPEKMJBCKSKNFM-UHFFFAOYSA-N 494.495 7.824 30 40 JKEB CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc1 98048301 NWOGXOZVFDUFGR-UHFFFAOYSA-N 499.655 6.948 30 40 JKEB C=CCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(C(=O)OCC)ccc21 100874091 WWCFZRXPHRDPLA-DQSJHHFOSA-N 470.550 5.038 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 102540198 MDFVHBLWZSHTTA-AYWGPLOBSA-N 476.960 5.667 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 104200525 RCPVLDWQMAWQOB-NPJIAGGLSA-N 479.617 5.540 30 40 JKEB CCCCOC(=O)C(=O)/C(=C/N1C(=O)/C(=C\C(C)=C/c2ccccc2)SC1=S)C(=O)C=C(C)C 104303991 PAOGZVBCCVDOBT-VVSNQHRHSA-N 497.638 5.166 30 40 JKEB N#CC(C#N)[C@H](C1=C(O)[C@@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O)c1ccc(Cl)cc1 226918058 JHLGZEJHQPOMRM-SMIHKQSGSA-N 482.992 6.419 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 408734609 ZPPQARLBUPVUBX-ZKKFKWFVSA-N 481.857 5.109 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C)c([N+](=O)[O-])c4)c3C)S2)cc1 408756134 UAUAMCYKBXTONR-QRVIBDJDSA-N 460.559 5.765 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1 408784835 UDUBCURUNPVDEL-LICLKQGHSA-N 459.310 5.843 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O 408813248 QKHMDJYSOMBCJQ-BOPFTXTBSA-N 492.192 5.115 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC(=O)c4cccc5ccccc45)c3)S2)cc1 408900558 WBUKUESTEDCIBU-UQQQWYQISA-N 464.546 6.259 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccc(OC)c(C)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408931439 LPSXCCRDNTZGJU-RFPIQIMSSA-N 488.565 5.515 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O 409004499 XIYJJYATMRUOMP-ZHZULCJRSA-N 461.495 5.188 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OC)S/C1=N/c1ccc(Cl)cc1 409077670 FFQFXZLFCJIQOL-YEKZGRKESA-N 455.794 6.669 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Cl)ccc3OCc3ccc(F)cc3)c2C#N)C1 409084509 VLOLFCFGMGYRBH-DMKVLWIMSA-N 481.036 7.893 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl 409147570 YQZWRSLKCJGAQW-GBOHTMCQSA-N 455.341 5.104 30 40 JKEB Cc1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccc(C)c(C)c2)cc1 409201589 MUTPSTUPDAQPJU-LGJNPRDNSA-N 487.235 7.466 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c(C)c1 409218122 SSEYPSZCHACIHK-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB CCOc1cc(C)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1C(C)C 409280343 LALRIXWTRHBQNH-UHFFFAOYSA-N 465.553 6.522 30 40 JKEB C[C@@H](C(=O)O)n1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409294716 BNVOAKUNNLUBCD-KRWDZBQOSA-N 476.492 5.292 30 40 JKEB CC[C@@H](C)n1c(C)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409296496 IOCFVNUWFUDECW-LJQANCHMSA-N 474.564 6.926 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 409359316 IRHMWCKYGIOMMN-UHFFFAOYSA-N 452.649 5.554 30 40 JKEB C=CCOc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409401168 CKYYSVXYSPYNKM-UHFFFAOYSA-N 460.331 5.273 30 40 JKEB CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1 714175 BTUMBJIQOVTNST-SFHVURJKSA-N 462.493 5.111 30 40 JKEB Cc1nn(-c2ncc(-c3ccc(Br)cc3)s2)c(O)c1[C@@H](c1ccccc1)C(C#N)C#N 827872 OWUAQKDAFQOUGI-NRFANRHFSA-N 490.386 5.568 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccs2)cc1OC 838733 IMPSLYBHRYTALO-NSYGIPOTSA-N 467.587 5.079 30 40 JKEB O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 1801616 JYEZPIJQVDNKPA-CQSZACIVSA-N 481.393 5.331 30 40 JKEB Cc1ccc(OC(=O)c2ccccc2I)c(/C=C2\Sc3ccccc3C2=O)c1 1818361 OCESRBFQLKVXSN-BKUYFWCQSA-N 498.341 6.148 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 2073986 IRMDXRHQXVGXAW-DCFHFQCYSA-N 493.575 5.548 30 40 JKEB Cc1cc(C)cc(/N=C2\S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2cc(C)cc(C)c2)c1 2087029 CGDQTWBMWGPQDT-JQDNITGJSA-N 464.993 7.521 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 2185713 LDJJEZPXSWMYLV-BCHFMIIMSA-N 496.434 6.841 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2Cl)c1SCc1ccc(Cl)cc1 3052454 OLTVILGVIQGPSA-NSKAYECMSA-N 488.318 6.229 30 40 JKEB Cc1ccc2oc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)c3)nc2c1 3114124 GWTCIBWDUIPDCJ-KBKYJPHKSA-N 469.766 7.292 30 40 JKEB O=[N+]([O-])c1ccc2c(/C=N/c3ccc4oc(-c5ccccc5Br)nc4c3)c(O)ccc2c1 3208235 NMGBRYLCOAPFJD-LGJNPRDNSA-N 488.297 6.775 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1 6474148 LEQXOUMHWANJLF-UHFFFAOYSA-N 455.970 6.671 30 40 JKEB CCCCCCCCOc1ccc(/N=C(C)/C(C)=N/c2ccc(OCCCCCCCC)cc2)cc1 8398143 OBGPUSGKIMSYEP-SWMYPXFDSA-N 492.748 10.050 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2Cl)cc1 8438769 DDFICWWMTGTEPT-RUZDIDTESA-N 486.955 5.651 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 8837889 IKQGFFYJVITFTH-NRFANRHFSA-N 492.578 5.548 30 40 JKEB C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 9065984 RPOYVPBNPSUACF-SANMLTNESA-N 453.567 5.879 30 40 JKEB C#CCOc1c(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(Br)cc1OC 9232240 OJVZWTMKZRYHMN-YBFXNURJSA-N 488.428 5.492 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccc(Cl)cc4)c3C)C1=O)cn2C 9422986 GSNRXPGITHZQKL-BRJLIKDPSA-N 459.929 6.344 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(CCOc3ccccc3OC)c3ccccc23)SC1=S 9434871 JCRQWOKXHQKHSY-JCMHNJIXSA-N 450.585 5.116 30 40 JKEB C=CCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1nc(-c2ccccc2)cs1 9712486 GSXUFGTUQDEUJY-UHFFFAOYSA-N 474.615 5.110 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CC[C@@H](C)C3)cc1 9907653 IEGISSNPIRFFSW-WJGWSCHNSA-N 464.587 5.902 30 40 JKEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccccc1OC(F)F 12537664 KMPFCXJSQSUJCM-WYMPLXKRSA-N 496.879 5.096 30 40 JKEB C=CCN(C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@](C)(CC)C(=O)Nc1ccccc1 12616790 YDGVFWOWUOMGOG-SSEXGKCCSA-N 497.595 5.038 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 13100421 RRMCKBRZIFTYFU-UHFFFAOYSA-N 483.515 5.817 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 13286160 FYBWGBSSUACVGO-VVJSWNTOSA-N 464.352 5.137 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567199 OCHOVQDEWPUTKT-AVRWGWEMSA-N 473.960 5.637 30 40 JKEB Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1 13574892 TYYBHALGJMGUFJ-OUKQBFOZSA-N 461.539 5.097 30 40 JKEB CCCC[C@@H](CC)C(=O)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 14729855 AJKHJKKYACHBMD-GOSISDBHSA-N 452.578 5.057 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 15413732 YTLMLEWYPAMDSY-QYBDOPJKSA-N 470.594 5.757 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3cc(Cl)ccc3Cl)c(=O)c1[C@H]2c1ccc(O)cc1 18196389 JFMAYEJPUAIUQJ-IBGZPJMESA-N 470.356 5.379 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cnn4c3N[C@@H](c3ccccc3)C[C@@H]4C(F)(F)F)c2C#N)C1 36007857 YEEVSZGFDDBJKC-CYFNAFFESA-N 485.535 5.854 30 40 JKEB C=CCNC(=S)N/N=C/c1cn(CCCOc2cc(Cl)c(C)c(Cl)c2)c2ccccc12 41077969 XTGISBDYDDVHRW-MZJWZYIUSA-N 475.445 5.710 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 59427286 RXYMSROHLKYJGL-JMIUGGIZSA-N 452.923 5.547 30 40 JKEB COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4c(O)ccc5ccccc45)cc3s2)cc1 59483391 DTCFTHHAPHELNA-RWPZCVJISA-N 499.617 6.645 30 40 JKEB CO/N=C\C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(\Nc1ccc(C(F)(F)F)cc1)OC(C)=O 100333156 DUVVJSYONAZDPS-QKXBCWTKSA-N 489.372 5.182 30 40 JKEB CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(/N=N/N(C)C)cc1 100688339 LAWDSBLCEYYNGU-IMVLJIQESA-N 466.692 6.533 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102528897 JMOZDIGFWPXCQS-WOOAAIBNSA-N 466.515 5.132 30 40 JKEB CCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 102684403 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CCOc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3cccc(C)c3)c(OCC)c2)cc1 409200202 HLBVUWURJWNMAX-LQKURTRISA-N 466.965 6.214 30 40 JKEB Fc1cccc(Cn2ccc3cc(/C=N\c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)ccc32)c1 409235915 QMPGVKWRWVRXJV-GXBUFBABSA-N 462.612 8.047 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 409369712 FDMZTSLODVKVMB-ZMFRSBBQSA-N 459.329 5.570 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2scc(-c3ccco3)c2c1=O 723917 FWQXGCRJRZXSSI-UHFFFAOYSA-N 451.573 5.252 30 40 JKEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)c1 1283746 YBDULHLGUGEBBP-NRFANRHFSA-N 452.967 5.254 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1 1423037 RHCBCRTWGXDZAV-HNNXBMFYSA-N 488.059 6.073 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(Br)cc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 1780659 MTPHNGYZMAVQHP-UHFFFAOYSA-N 491.458 6.020 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 2058799 YYIDIAIBFWIXQI-JOCHJYFZSA-N 459.970 5.406 30 40 JKEB 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5.076 30 40 JKEB N=C1S[C@@H](/C(=N/c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)N1c1ccc(Cl)cc1 35183107 QPVVBGYBWRXTIT-CLBHWCBISA-N 468.025 7.759 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(C)c4O)c3)nc2c1 38180034 HDCIVACANLAUAR-PJAVDKHJSA-N 463.375 7.535 30 40 JKEB Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc(Cl)c1 44859271 NUNTXUWYBDAOJQ-HSZRJFAPSA-N 460.965 5.755 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 59248738 SGUIFEIUAARBNQ-OYKKKHCWSA-N 488.565 5.481 30 40 JKEB CCCCCCCCCCCCCCCCNc1c2c(nc3ccccc13)CC(C)(C)C[C@H]2O 101266543 CQWWSXXFQVUQHH-MUUNZHRXSA-N 466.754 9.134 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102498755 UUYOIECOKLLEID-QKJBWNOYSA-N 498.604 6.328 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102531136 COPTZYDNJJYDRP-IUKMQXEJSA-N 496.632 6.837 30 40 JKEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102543490 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SCRXRBHJPVMUBO-CIAFOILYSA-N 482.403 5.757 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Cl 408967107 SGRPWKVBYRECOW-OQLLNIDSSA-N 472.180 6.204 30 40 JKEB Cc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc(OCc2ccccc2)cc1 409030378 DBDGUQOHUOCTAO-IURWMYGYSA-N 487.419 6.387 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)O)c(Cl)c1 409069994 KFYHXGUVLXXSPX-UHFFFAOYSA-N 458.938 5.204 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccccc1F 409086306 YYHCCRUBTSVEGX-YIKLROOMSA-N 476.617 7.248 30 40 JKEB Cc1cccc(COc2c(Cl)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Cl)c1 409089672 NLAUDJOEJHYYPK-ORBVJSQLSA-N 454.279 6.741 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)c2C#N)C1 409091628 QTGQTOZHPKAVSX-BCFXSHNWSA-N 462.369 5.898 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1Cl 409091775 ULBNKHJIGBASRP-DISDYRDVSA-N 459.398 6.265 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc(F)cc1 409092978 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CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(C)n(-c4cccc(Cl)c4C)c3C)C2=O)s1 409336590 QCJFHAUAHWBXLA-SREHICAOSA-N 457.024 5.888 30 40 JKEB O=C(c1ccc(Br)c(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575243234 WQVKWFMLQLSGBO-UHFFFAOYSA-N 471.035 6.119 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cccc(OC)c2)c1C 1531284895 AKOYPGRQUDMMSJ-JFLMPSFJSA-N 493.405 5.410 30 40 JKEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(C2=C(C)[C@H](C)[C@@H](c3ccccc3)C2=O)cc1 1554503379 HJZCKAFDBUYDNF-HPWHLSTPSA-N 462.553 5.653 30 40 JKEB C=CCCSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC 1889296627 RDLYHSCMYWWDIB-UHFFFAOYSA-N 481.668 5.898 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c(OC)c1 682651 ZXYCFNBHOFUGTN-QFIPXVFZSA-N 474.479 5.409 30 40 JKEB Clc1ccc(Cn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1Cl 1853314 XASNDSOEQWYZFH-RPPGKUMJSA-N 451.382 7.052 30 40 JKEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1c(Cl)cccc1Cl 2077324 GFUHKLYGUQXLMU-DHRITJCHSA-N 479.385 5.202 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)c2C#N)C1 2092930 DPDWBJUKNIVGST-KBPBESRZSA-N 465.446 6.874 30 40 JKEB CC[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 2099156 ZOUPDVLBBSWPDY-OMTSMLQXSA-N 485.609 6.380 30 40 JKEB C(=N/CCc1c[nH]c2ccccc12)\C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 2157367 KXKOOWPJWCREGF-IWPYUPGXSA-N 454.573 7.417 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3c(C)[nH]c4ccccc34)C(=O)N2C2CCCCC2)cc1 2174383 CMGXBKKQCIDHAC-HQKGYENSSA-N 459.615 6.812 30 40 JKEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Cl)c3)c2ncn1CCC1=CCCCC1 2408367 KYDZYRIBSVDYCM-OKCVXOCRSA-N 482.975 5.721 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccc5ccccc45)nc3c1[C@H]2c1ccccc1 2439808 LADYGRKMAFDAAK-DEOSSOPVSA-N 472.548 6.112 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc4ncccc4c3)N(C3CCCCC3)C2=O)Sc2ccccc21 4082106 FWPXSBMXKFVWCQ-CNPBBGJZSA-N 472.639 6.542 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 8743522 WWMFGKMTHKXICA-OAQYLSRUSA-N 487.339 5.860 30 40 JKEB CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)/C(=N\c2nc3ccccc3s2)C1 8856013 WDJOLNFXIWTUFT-PGMHBOJBSA-N 455.348 5.166 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 8905092 OGBKODDIZYRTFQ-IBGZPJMESA-N 454.935 5.205 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 9178324 PQYCECYPIBMUDB-IUKMQXEJSA-N 478.633 5.146 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCCCOc2ccc(C(C)(C)C)cc2)SC1=S 9553365 DJXJSEQBJPENCV-NKFKGCMQSA-N 497.682 6.228 30 40 JKEB C=CCn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 15022064 GLDSSGQEGMGRDY-FVDSYPCUSA-N 496.467 6.927 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 17299825 KMYYXQZMDZXQOW-JWFYUTLFSA-N 495.387 7.651 30 40 JKEB C1=C(N2CCOCC2)/C(=C2\SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)CC1 18113893 NCJVLFFKSDUQSL-UXJVWMGRSA-N 492.648 6.922 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCCCC)cc1 18180755 MWWQBXFVUKMVLI-PMERELPUSA-N 488.672 7.589 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1S[C@@H]1CC(=O)N(c2ccccc2)C1=O 18195403 AMAYBQXHADCXMM-RUZDIDTESA-N 461.546 5.711 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(Br)cc2)cc1C 44859327 XEJBCSAVFAWNRK-HSZRJFAPSA-N 491.389 5.537 30 40 JKEB CCNC(=S)N/N=C\c1cc(Br)c(OCc2cccc3ccccc23)c(OC)c1 83260713 FPLDOCXSQKSGKG-MXAYSNPKSA-N 472.408 5.008 30 40 JKEB C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21 96113970 HBICLMRDXXVMCS-SFHVURJKSA-N 470.477 5.267 30 40 JKEB biogenic CCCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1OC 101391284 VCIHCNZHHFRLBC-UHFFFAOYSA-N 471.557 5.078 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@]3(CC[C@@]4(O3)[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H]3O[C@@]324)C1 123266380 MAEFYARHNICCEE-HNBGDJLSSA-N 472.710 6.692 30 40 JKEB CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257551965 UDSFVOAUHKGBEK-PWKSFPCTSA-N 456.711 7.961 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 408592308 MCVJNMDVHUHZHI-DHRITJCHSA-N 485.880 5.685 30 40 JKEB CC(C)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1Br 408602456 OCPIMZCSSSNYMR-YSURURNPSA-N 460.397 5.016 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1Br 408725232 GFMZCHJUUJFRIG-LSDFYIEESA-N 497.458 6.951 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1 408749181 FFYVLVBNINLEIY-MSXFZWOLSA-N 471.311 5.176 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)ccc1I 408776598 WSSDXLGODJVHHZ-WGOQTCKBSA-N 499.396 5.594 30 40 JKEB CCOC(=O)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408848068 YASWHGRLXPXOGR-HIDDVGFWSA-N 494.613 6.413 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Br 408899057 SGTKQBSHYPAQQS-UHFFFAOYSA-N 486.450 6.163 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)N1C 408909313 CLVFQHBTXOIHTD-KBYIAWMASA-N 493.028 6.724 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccc(C)cc2)N(Cc2ccccc2)C1=O 408912295 MWHYOGNVGGNEPQ-DOGKOTLKSA-N 463.002 6.851 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccccc1 408912738 REROXAXPYXDPAU-GHZVKXTHSA-N 457.382 7.266 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccc2ncccc2c1 409011921 PDINOSMKUHNKII-ZKNSXIRRSA-N 489.398 6.022 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 409059740 NXBAIBSCXQOQKN-PDGQHHTCSA-N 450.343 6.198 30 40 JKEB C=CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O 409064389 DGZPNDKKMOASFG-FYJGNVAPSA-N 467.388 5.983 30 40 JKEB CCOC(=O)COc1ccc2ccccc2c1/C=N/c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409080920 OHGNYCJRAIBPOP-ZOJKJTATSA-N 474.626 6.616 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc([N+](=O)[O-])c3)c2C(=O)Nc2ccccc2)C1 409084784 XZCQKTMBWKGCSD-GEGDGZKASA-N 461.587 6.810 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(Sc4nc5ccccc5s4)o3)c2C#N)C1 409089529 JKEVIFAUTMFQLG-PJAVDKHJSA-N 477.680 7.875 30 40 JKEB C=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409122211 YVGNNNAKERKINS-UHFFFAOYSA-N 470.440 7.874 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OC(F)F)cc3)c2C(=O)Nc2ccccc2)C1 409150354 BFLUHIYVFCMCDZ-AASYHSMQSA-N 482.596 7.503 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409162534 WSOVYJQIWHESRY-VSALIHFZSA-N 472.544 5.465 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(Cl)c(Cl)c1 409293727 ZJCKGHJKZIAYAS-UHFFFAOYSA-N 468.727 6.652 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1ccccc1 409319867 MWZKVVIFZVYDDO-UHFFFAOYSA-N 475.390 5.880 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 1903846587 SLJTWDNVZKIDAU-PKZYUOGHSA-N 454.695 7.298 30 40 JKEB COc1cccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1 718261 DYSRQKPJDLJHSR-JRPXNJEYSA-N 496.563 5.461 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 2202349 DSMJEVCDRWAYGI-DEOSSOPVSA-N 496.544 5.726 30 40 JKEB COc1ccc(C2=C(/C=N/Cc3ccccc3)[C@@H](c3ccccc3)c3ccccc3O2)cc1OC 2291206 AETNDELGKLVSIA-IMASQNRCSA-N 461.561 6.910 30 40 JKEB COc1ccc2c(Cl)c(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)sc2c1Cl 2652408 KZBCAXNERYYAFP-UHFFFAOYSA-N 481.332 5.459 30 40 JKEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccccc1Br 2790876 GQKNLPAGQJKZKU-AUEPDCJTSA-N 483.338 5.170 30 40 JKEB CCOC(=O)NC(N(C1=NC[C@@H](C)S1)c1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F 3103151 CSWAEHZQZIMQRT-MRVPVSSYSA-N 481.821 5.344 30 40 JKEB COc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1OCc1ccccc1 3283667 GKGLMBVHUSSJEE-XODNFHPESA-N 493.938 6.267 30 40 JKEB CC(/C=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(C)c2)n1)=C\c1ccccc1 8702680 RUAJYGLXLIIOSS-VBSJGTJKSA-N 494.559 6.385 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 8952121 PNDHMMQVMNVWPV-XOFOKKJTSA-N 484.765 7.568 30 40 JKEB biogenic COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9042344 UZQNLSRBZYNHID-NRFANRHFSA-N 476.579 5.766 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 9271230 GXUTWCYXWIDGIU-QFIPXVFZSA-N 481.335 5.735 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 9508130 NFAMTHXORYVVSW-UHFFFAOYSA-N 481.915 5.468 30 40 JKEB COc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 12371589 OSGRPIZQODDMGA-PNJMJVHGSA-N 477.561 5.037 30 40 JKEB CCCC[C@@H](CC)Cn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21 12760677 ZPKDUIKXEJGTLP-QGZVFWFLSA-N 470.533 5.833 30 40 JKEB N#CC(C#N)=c1cc2c(c3ccccc13)=N[C@]13CCCC[C@@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23 13763887 SOSSTXKLKWXPIT-RWSVXVLSSA-N 490.610 6.202 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14117819 YAHFEQMEJJGLDP-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14133385 POEVCPPKMQXTGQ-UHFFFAOYSA-N 477.417 5.643 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)SC1=S 15277428 WLAFTTWFMPRGLS-ZDLGFXPLSA-N 466.411 5.968 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C\c3cccs3)sc3c2CC[C@@H](C)C3)cc1 15945886 JWIQCUTZYAVHKK-MLGZCZAZSA-N 452.601 6.114 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1)NCc1ccccc1 18083451 SIKDDKZOXGTVDD-FSGOGVSDSA-N 450.538 5.711 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O 19703168 COCUESNLFPKATM-FJSMHENMSA-N 454.611 5.883 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Cl)cc1 20195828 LQRSOGIHYAZMAA-LQKURTRISA-N 454.954 5.459 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2 21722836 TUUZZOZYCWQRHS-HSZRJFAPSA-N 454.548 5.256 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 33295087 FYXYRFIPKOHKPF-UNOMPAQXSA-N 455.333 5.609 30 40 JKEB CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 97954530 VZSGSTFPFISLQS-UHFFFAOYSA-N 471.026 6.013 30 40 JKEB CCCCCCCCN(CCCC)CCOCCOCCN(CCCC)CCCCCCCC 100923866 WHQMHOLEDHUFHI-UHFFFAOYSA-N 484.854 7.945 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1ccccc1F 100927199 FLQFUWJKMNGSEJ-LUAXBZEPSA-N 492.528 5.345 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102496105 FHUYVPKNZCDCNQ-LFVOPCPISA-N 454.935 5.048 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)[C@@H]2c2ccc(C(C)C)cc2)no1 102711936 JMUMDAHDFZZFRG-IUKMQXEJSA-N 452.510 5.886 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 102926229 QHKRHQKPYWEKKX-QOJBNDRUSA-N 464.543 5.740 30 40 JKEB COc1cc(/C=C2\CC[C@@H](C)/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC 102943186 NISOQKGHYYAZDL-DZQDHMONSA-N 468.546 5.204 30 40 JKEB CCCCCC(/C=N\N1CCN(/N=C/C(=C\c2ccccc2)CCCCC)CC1)=C/c1ccccc1 104084548 XAYOXNNBVNBIKC-DKFWQVIHSA-N 484.732 7.903 30 40 JKEB Oc1ccccc1/C=N\N1C(=S)N(c2ccccc2)C(=N\c2ccccc2)/C1=N\c1ccccc1 104311725 KWUIQNODWOOZHT-HRRMYENKSA-N 475.577 6.294 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 108271765 QILVNFGJHFSGCK-NRFANRHFSA-N 489.472 6.499 30 40 JKEB CC1=CC(C)(C)N(C)c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc21 208444883 PYOBZPPTALQPCQ-BIEDDHLVSA-N 465.622 7.127 30 40 JKEB Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1-c1cccc(I)c1 408592733 NQSVBFUKFURPTR-ZMOGYAJESA-N 455.299 5.121 30 40 JKEB COc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1OCc1cccc(C(=O)O)c1 408858514 PQXHGVIKSQGCDP-HNSNBQBZSA-N 495.619 7.191 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408895101 LZJMYTUWAFRJCN-ZDLGFXPLSA-N 460.298 6.053 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1 408895317 GTZJLWJRTARTFZ-UHFFFAOYSA-N 451.607 5.417 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C 408898481 LRZJMIPEDMYTPI-UHFFFAOYSA-N 465.634 6.188 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 408905512 BCVZONHSRPUQGW-YQMVTHACSA-N 497.576 5.548 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCC(C)C)c(OC)c2)S/C1=N\c1ccc(C)cc1 408910135 FVKRLBLKEFWAMY-YCJCGMCGSA-N 452.620 6.443 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccccc1Cl 409199958 FYRILRZYXQYJKV-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C(=O)N1C(C)C 409202857 SRYJONUPLOXNHR-RRJMXWIWSA-N 473.436 6.117 30 40 JKEB Cc1ccc(/N=C/c2c(OCC(=O)Nc3ccc(C)c(Cl)c3)ccc3ccccc23)c(C)c1 409209119 GCTFCUZZZVNVKZ-OKCVXOCRSA-N 456.973 7.187 30 40 JKEB C#CCOc1c(Br)cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OCC 409212990 RWOLJYWJSCGHLP-PYWPZVNCSA-N 499.474 6.695 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccccc3OCCOc3ccccc3)c2C#N)C1 409215124 WSLPHPHLHUYZLK-QYJXRTEHSA-N 458.627 6.979 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Cl)c1O[C@H](C)CC 409228844 FXTTULZFDXOWFM-SWIDWIQLSA-N 489.037 6.549 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N 409345183 KDSIZZMQSXVHKL-RQZCQDPDSA-N 451.356 5.310 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccccc3)c3ccccc23)oc(-c2ccco2)c1-c1ccco1 409384766 GEOQEJCXJVCILJ-KBVAKVRCSA-N 457.489 7.425 30 40 JKEB C/C(=C\C(=O)[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C(C)(C)[C@]1(O)CC3)C(C)(C)O 618005571 BUHGQCWMNSHDMH-RBLVORMLSA-N 472.710 5.744 30 40 JKEB biogenic,in-vitro CC[C@@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531269780 IGKRZDIPBPAFEO-PBHUCYTISA-N 456.384 5.732 30 40 JKEB COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 626713 GSNRIYLLXHAPJC-XMMPIXPASA-N 483.605 5.192 30 40 JKEB CCc1c(C)sc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)c1C#N 890903 KFGNLJXBSUQUIT-UHFFFAOYSA-N 480.512 5.836 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 2162287 WGVYNAWVPILXKP-UNOMPAQXSA-N 492.366 5.788 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 2330965 WAIUKEIJAZHXDE-XMMPIXPASA-N 498.535 6.165 30 40 JKEB O=C(CSc1nnc(/N=C(\O)c2sc3cc(Cl)ccc3c2Cl)s1)c1ccccc1 2592836 CUFOFVLVZZEWDS-UHFFFAOYSA-N 480.423 6.671 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1 3089323 BWZQZMQXVWGGKS-LGJNPRDNSA-N 487.295 6.048 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Br)Nc1ccc3ncccc3c12 3633711 DXPLTHZZATUHFQ-JMQGSBJISA-N 481.393 7.064 30 40 JKEB O/N=C1C(=C/c2ccc(Br)cc2)/CCC[C@@H]/1[C@H](NO)c1ccc(Br)cc1 5722222 PKRYAXQEHSGSEJ-IDUCTXRKSA-N 480.200 5.945 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3c(C)cccc3C)n2)cc1 6245762 SSWSGBIALPHIHL-UHFFFAOYSA-N 498.051 7.597 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2)cc1 6246009 JXMQTFOMFPJHMQ-UHFFFAOYSA-N 480.549 6.235 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1[C@H]1COc2ccccc2O1 8726842 HLURBQZTKZAFSY-IFXJQAMLSA-N 486.391 5.103 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 8821024 XDUGZDMGVPUAQC-DEDYPNTBSA-N 453.361 6.163 30 40 JKEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 8927677 YOQSLMCCRJHOCC-MYHFBWBUSA-N 496.788 5.510 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 8996712 JYJCMDZFJPCSLP-FQEVSTJZSA-N 494.544 5.284 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9186626 OYUZDFOSOOLVDG-RUZDIDTESA-N 472.541 5.048 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3Br)o2)c1 9442218 GRLZBJKNCSPDNZ-UHFFFAOYSA-N 471.380 5.155 30 40 JKEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCc4nc5ccccc5[nH]4)nnc3c2CO1 9540893 PRTRDIZHVGWNKA-UHFFFAOYSA-N 481.585 5.364 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccccc3OC)S/C2=N\c2ccccc2F)cc1 9850579 XXIGQDRYGXDRJP-PNJMJVHGSA-N 493.560 5.003 30 40 JKEB O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1Cl 9892573 SUTZHCGAAKVKPB-UHFFFAOYSA-N 463.740 5.105 30 40 JKEB C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccc(OC)cc1 10404829 CDFPIDJMJLKRQG-UHFFFAOYSA-N 484.625 5.480 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(OC(F)F)cc2)c(C)c1 12566114 FNMXZXUZWNOXNA-DHRITJCHSA-N 490.488 5.060 30 40 JKEB CCCCCCn1nc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c2ccccc2c1=O 12645211 GFOUAKLTWKOHMP-UHFFFAOYSA-N 450.542 5.024 30 40 JKEB N#Cc1c(-c2cccc(F)c2)cc(-c2cccc3ccccc23)nc1Sc1ncccc1[N+](=O)[O-] 13575738 QOTBNBJXIXJCGG-UHFFFAOYSA-N 478.508 7.034 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(Br)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 13577104 KONZPADOOXXHMO-FQEVSTJZSA-N 494.429 6.106 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccc(F)cc1 13898272 VTTUVDAXVNXSJB-WKRVVKTRSA-N 496.626 7.434 30 40 JKEB N#Cc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1 15398371 YBXWFCXSOORWKT-UHFFFAOYSA-N 467.550 5.059 30 40 JKEB Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)Nc3ccccc3SCC#N)o2)cc1 18754128 XOYVCHVATLUEED-UHFFFAOYSA-N 483.549 5.728 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc(Br)cc1 21996430 OWKHRPYQURMVSW-UHFFFAOYSA-N 461.360 5.072 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1csc(-c2ccc(Cl)cc2)n1 23983248 PLVUWSBWRYUCLI-UHFFFAOYSA-N 469.035 6.421 30 40 JKEB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4sc5c(c4C#N)CCCC5)c23)cc1 36619480 FSQSTPJPFLTSGF-UHFFFAOYSA-N 470.554 5.840 30 40 JKEB FC(F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 100048613 TVJLUYIVQMZQPH-UWTATZPHSA-N 470.069 6.261 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3O)N(C3CCCCC3)C2=O)Sc2ccccc21 102153058 QAOHGRLOKBCZQW-QDJRPKQISA-N 451.617 6.089 30 40 JKEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102543478 JTPZCYABQWLUPO-IOUQRVAPSA-N 469.537 5.031 30 40 JKEB O=C1/C(=N\Nc2ccc(Cl)cc2Cl)c2cc(Br)ccc2N1C1CSC1 223761141 KUFPAGRXURDZQB-JWGURIENSA-N 457.180 5.034 30 40 JKEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)c2ccccc12 225918918 BWNMQHYEJDSOQY-UHFFFAOYSA-N 482.374 5.858 30 40 JKEB C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257555486 UMTABACRBSGXGK-JGIIOLSJSA-N 458.727 6.517 30 40 JKEB biogenic,in-vitro Cc1cc(/C=N/c2ccc(-c3ccccc3)cc2)c(C)n1-c1ccc(I)cc1 408780740 JIKCDYLNQINWSB-WPWMEQJKSA-N 476.361 7.116 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OC)c1OCc1ccc(F)cc1 408931707 PFYFYUCDXYDKCB-NDZAJKAJSA-N 460.549 5.729 30 40 JKEB O=C1/C(=C\c2c(-c3ccccc3)[nH]c3ccccc23)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 408996154 OJVADIBOOGOALA-QEDHZIKMSA-N 499.639 7.508 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409021287 ZYDWXRKDIRALIZ-KISZYUCXSA-N 465.756 5.425 30 40 JKEB O=C1CCCC2=C1C(c1cc(Br)cc(Br)c1O)C1=C(CCCC1=O)O2 409036976 CCRLKCBCHVPYEA-UHFFFAOYSA-N 468.141 5.045 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O 409051985 FFRIJRHMVKFPOZ-ULJHMMPZSA-N 499.588 5.436 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3c[nH]c4ccccc34)c2C(=O)Nc2ccccc2)C1 409077447 DZKNKPVWXJSDON-SKSPEIEWSA-N 455.627 7.383 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1ccccc1Cl 409118388 PVFCWRIROFWBSO-UHFFFAOYSA-N 451.994 7.057 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1Cl 409209520 CCLKUKDABUVPQJ-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccccc1C#N 409216322 HCFXAHSQOWHNHU-ZPEKZKEPSA-N 463.603 5.625 30 40 JKEB Cc1ccccc1NC(=O)COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 409266263 QDZSQJLVLISDKA-UHFFFAOYSA-N 457.526 5.141 30 40 JKEB CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409281549 MWHOBVSSXBXMMI-UHFFFAOYSA-N 478.335 6.397 30 40 JKEB Cc1ccccc1NC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409295281 QJXHCPUWDVVTKO-UHFFFAOYSA-N 494.595 5.652 30 40 JKEB N=C1S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)[C@H]1c1nccs1 409333831 DKVLMFBCYKLYPK-JSOHNVDOSA-N 484.433 6.871 30 40 JKEB Cc1cccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)c1 409340668 ANKCZLFGEMCKIK-UHFFFAOYSA-N 454.313 5.179 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(C)ccc1C 409354337 CNQIFSFCNLIWKA-UHFFFAOYSA-N 466.607 5.098 30 40 JKEB CCOC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404622 QHEUCCMCVDHQNB-HXUWFJFHSA-N 491.547 5.429 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2Cl)c1C 1531303500 KXGKJOCXMDQUTI-MZJWZYIUSA-N 497.824 6.055 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(C#Cc2ccccc2)OC(C)=O)C1 2049238331 GUVMUMWXSXVALS-AKNWOGIASA-N 476.657 6.314 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2O)sc2c1CCC2 722034 MLDSJNZSKUWFJK-DNTJNYDQSA-N 473.186 5.395 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccs2)cc1OC 838739 IMPSLYBHRYTALO-GKVSMKOHSA-N 467.587 5.079 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccnc1)c1ccc(Cl)cc1 1414783 NWNCIRXJHVNBHR-QHCPKHFHSA-N 457.917 5.037 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c(OC)c1 2435402 DYRYOHIVOPIESA-JJFYIABZSA-N 481.298 5.302 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(C)cc1 2451365 HPRZYOONDMVEQG-UHFFFAOYSA-N 456.571 5.963 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nc2sc(CC)cc2c1=O 3355783 QTOAYHAQKXRWCK-UHFFFAOYSA-N 478.437 5.008 30 40 JKEB Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C/c1cccc(OCc2cccc3ccccc23)c1 8722628 KNLDNKRYMCJLMN-RVDKCFQWSA-N 492.394 7.440 30 40 JKEB CN(C)c1nc(N/N=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)nc(Nc2ccc(F)cc2)n1 8872971 CUTQLPMPZJFHTO-ROTLSHHCSA-N 496.890 5.088 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 9042540 UIQZGLNZLVJEKH-OAQYLSRUSA-N 494.931 5.880 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 9261635 IMSOJTGOEWWYSO-YBFXNURJSA-N 477.355 5.443 30 40 JKEB N#CCn1c(CSc2nnc(-c3ccccc3F)n2C2CCCCC2)nc2ccccc2c1=O 9284753 HLTMTUKJXWAPRH-UHFFFAOYSA-N 474.565 5.115 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 9370804 QUOVTWTWAWTYSV-QFIPXVFZSA-N 483.442 5.506 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1 9404548 LHMVJNVQONKIEJ-UHFFFAOYSA-N 489.622 5.163 30 40 JKEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1ccc(Cl)cc1 9634181 GLKSWTHWYHZLGQ-UHFFFAOYSA-N 495.008 5.281 30 40 JKEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N/c1ccc(C)c(C)c1 9643147 LGFVLWPIRJAGFP-PLFNIDSXSA-N 467.635 5.307 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)c2C#N)C1 9645798 LRZFTUAJOQPAGD-ZDUSSCGKSA-N 469.661 5.054 30 40 JKEB CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 9846349 RJFYYKPKGWJBOU-WNMDNWPKSA-N 483.634 5.635 30 40 JKEB C/C(=N\OCc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Oc1cccc(C(F)(F)F)c1 12350960 YFLKYMKXVZOENU-IURWMYGYSA-N 488.815 7.506 30 40 JKEB C=CCn1c(SCc2ccc(C(=O)OC)cc2)nc2scc(-c3cccs3)c2c1=O 13059149 WRVCQUXBBBGIMU-UHFFFAOYSA-N 454.598 5.451 30 40 JKEB C/C(=N/OCc1nc2c3c4c(sc3ncn2n1)CCCCC4)c1ccc(Br)cc1 13645025 BQMGKWLMCQDWQH-ZMFRSBBQSA-N 470.396 5.311 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 13939676 PWLMCRKPIUSDJM-UNOMPAQXSA-N 472.360 5.015 30 40 JKEB CCc1ccccc1NC(=S)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 14158146 MUVKZTWJPJDFPX-UHFFFAOYSA-N 471.634 5.134 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)cc1 16956754 BXIZWWAZIJBOLW-OAQYLSRUSA-N 466.306 5.680 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 18141591 DELQMJHZFPGBKI-GTYOFVGBSA-N 494.635 6.913 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1ccc(Cl)c(Cl)c1 20763177 KKEOLDFALWUJLW-MZJWZYIUSA-N 459.373 6.103 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1 23968185 DFLVKYUQHGNZPB-UHFFFAOYSA-N 495.674 5.548 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C\c2cn(Cc3c(F)cccc3Cl)nc2-c2ccccc2)cc1 33348194 RWNRRXQATIVVAZ-VYYCAZPPSA-N 482.968 5.012 30 40 JKEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(Cl)cc2)c1 44858758 XHQPQGMGMGNECI-HSZRJFAPSA-N 460.965 5.755 30 40 JKEB COc1cc(C(=O)/C(=C/c2c(C)[nH]c3ccccc23)c2nc3ccccc3[nH]2)cc(OC)c1OC 49551935 PPQAIFYOJQOIES-HKWRFOASSA-N 467.525 5.802 30 40 JKEB CCCCCCCCCC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC 97959879 TWSIWLXXGFVNQX-UHFFFAOYSA-N 466.441 7.043 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1 100211835 XCCHPQGUKAWWKC-HOGKFDNTSA-N 479.891 5.282 30 40 JKEB O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 100475912 ZBLHGMDLLGGACL-TWKHWXDSSA-N 476.536 6.571 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(O)cc3)N(C3CCCCC3)C1=O)S2 102152924 HZIUCSGHXFTFMY-QDJRPKQISA-N 467.616 5.708 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccco3)cc2)c1 102563966 KFZXIUQXTWHRDD-CJJGVWJISA-N 480.520 5.184 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(F)cc1 102797348 ICBYXGYTXHRATO-YDJIHCHBSA-N 457.288 5.149 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 102877544 FEMFPOSFJZCIGV-JBCNATCCSA-N 453.416 5.340 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccccc3F)sc2c1 102879354 VNMNXDFBOYJOIY-LFVOPCPISA-N 466.515 5.132 30 40 JKEB CCCCCCCCCCOC[C@@H](O)CNCCNC[C@@H](O)COCCCCCCCCCC 104060151 ABEHUAZOXVLXPU-HNRBIFIRSA-N 488.798 5.202 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C 118914735 OGQSCKVJUCZPJK-GEBGSFTASA-N 490.772 9.256 30 40 JKEB O=C(Cn1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc21)Nc1ccc(Cl)cc1 408592536 MKFSFYVLDDDUTD-LGJNPRDNSA-N 462.893 5.392 30 40 JKEB C(=N\Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1)\c1cccc(OCc2ccccc2)c1 408730486 RHLJXVHJRCNIAW-COEJQBHMSA-N 487.567 5.228 30 40 JKEB O=C1/C(=C/c2ccc(Sc3ccccc3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 408756986 YWNHSJVQGPTKQV-CFFWXSDVSA-N 482.630 7.104 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(C(=O)O)cc3C)c2C)ccc1I 408786941 YDZFFRVHQOILQF-WYMPLXKRSA-N 472.326 5.764 30 40 JKEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1Cl 408822631 BLZJKBKWPVSLPN-JYRVWZFOSA-N 485.245 5.243 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)N2CC(C)C)cc1 408909760 DWLQYUDYFYBFDK-RZWNPCLDSA-N 478.702 7.556 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccccc1Cl 409079017 JSHPQIREIGWCSN-WQRHYEAKSA-N 454.309 5.926 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc(O)c3)c2C(=O)Nc2ccc(Cl)cc2)C1 409081533 PVUOLGRVGMTOCM-HVAQTUQNSA-N 467.034 7.261 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(N(C)C)cc1 409173920 PIIHDSAEAHLMEW-ZVHZXABRSA-N 456.571 5.268 30 40 JKEB Oc1ccccc1/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1 409187013 KUHWCPKFTQHVED-FMCGGJTJSA-N 461.153 6.247 30 40 JKEB Cc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)c(C)c1 409210929 LSFNAIJBHQZOSH-KKMKTNMSSA-N 493.279 7.536 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)cc1C(C)C 409280898 LAFNTVUVDOMGHR-UHFFFAOYSA-N 486.528 5.390 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1Sc1ccc(Cl)cc1 409282033 OQHRABGDURQNBR-UHFFFAOYSA-N 474.029 7.131 30 40 JKEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc2ccccc12 409407405 TZOQDHHDTGZHSH-TVCBXBRYSA-N 492.575 5.297 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC 781251 HWAJYZSKDVLBHP-QMHKHESXSA-N 467.587 5.079 30 40 JKEB COc1ccc(-c2c(C#N)c(SCc3ccccc3)nc(C)c2C(=O)Nc2ccccc2)cc1 874813 IFSHXYITLWHINI-UHFFFAOYSA-N 465.578 6.482 30 40 JKEB CCC[C@@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C(N)=O)C1 2100371 QLISSSINYNQHQL-SSDOTTSWSA-N 484.384 5.159 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nc2sc3c(c2c1=O)CCCC3 2395759 RBXPNLZNHVEONE-UHFFFAOYSA-N 467.660 5.551 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2444699 AJUGUTOFEPRJPT-UHFFFAOYSA-N 496.942 5.755 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccc(C)o3)c2c1=O 2886844 BNNJTQHZZDMQMV-UHFFFAOYSA-N 482.583 5.205 30 40 JKEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 3114229 ZGXWYMSWIMPHBE-JQAMDZJQSA-N 490.730 7.436 30 40 JKEB CCOC(=O)C1=C(C)N(c2ccccc2)C(SCc2ccc(C#N)cc2)=N[C@H]1c1ccccc1 3278375 JXMQCLDPHPWCKF-SANMLTNESA-N 467.594 6.246 30 40 JKEB C=CCN(C(=O)CSc1nc(C)cc(-c2ccccc2)n1)c1nc(-c2ccccc2)cs1 3304654 AJYGWKDWMBWOOO-UHFFFAOYSA-N 458.612 5.887 30 40 JKEB Cc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cccc1-c1nc2ncccc2o1 4046727 VFKBSRPNOWUBQS-AUEPDCJTSA-N 453.252 5.325 30 40 JKEB S/C(=N\N=C\c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)Nc1ccccc1 4136714 SOSIHVMELNSVJR-HEWHHCIISA-N 475.621 6.774 30 40 JKEB N#CC(c1ccccc1)(c1ccccc1)c1ccc([N+]([O-])=C(c2ccccc2)c2ccccc2)cc1 4287927 HORHGZZWFKFMJQ-UHFFFAOYSA-N 464.568 7.224 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc(Cl)c(Cl)c1 6077219 DAOCQVBZZXEANP-AREMUKBSSA-N 491.418 7.446 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1[N+](=O)[O-] 6280902 PFWVPHVQLXCMBZ-IBGZPJMESA-N 494.576 6.623 30 40 JKEB CCCCCCCCCCCCNS(=O)(=O)c1ccc(I)cc1 8453328 LZKOKGCJAWQTJE-UHFFFAOYSA-N 451.414 5.490 30 40 JKEB C/C(=N\OC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccccc1 8454765 AEEYKXXINBLMIW-VFLNYLIXSA-N 458.827 5.650 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1 8832420 UOVZNGLBUPOYCR-LVDDQXARSA-N 457.382 6.963 30 40 JKEB CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 8861563 URUAVBQLEQHRNJ-BUVRLJJBSA-N 472.591 5.942 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 8973482 QPLLKTLGDSFRFS-NRFANRHFSA-N 476.510 5.080 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc23)C1=O 9019552 WNJOUMOZSRBHMW-UIAIJNLVSA-N 460.559 5.772 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)sc1C 9271568 FZSVXXLKFMESKV-OAQYLSRUSA-N 450.535 5.805 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)cc1 9425097 OBOCAZFKAPCENA-SANMLTNESA-N 480.520 5.341 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9512475 WEAYMMFRDWTZJH-JOCHJYFZSA-N 484.335 5.930 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1 9720991 ABMRPJHZGKAFLR-GTYOFVGBSA-N 495.623 6.571 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Br)cc(Cl)c2O)c1)c1cccc(Cl)c1 12349662 ZJZFXIGYTXPRJI-BHGWPJFGSA-N 464.146 6.464 30 40 JKEB N#Cc1c(-c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc2n(c1=N)CCc1cc3c(cc1-2)OCO3 13575224 GFKFWYWHTIDMJL-UHFFFAOYSA-N 476.319 6.025 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 14008742 PNQGILBRTKOYMN-ZVHZXABRSA-N 473.985 6.243 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C(C)C)cc1 14102531 VTWKYJKFOFALJT-UHFFFAOYSA-N 471.424 5.748 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3ccc(C#N)cc3)C2=O)ccc1OCc1ccc(F)cc1 15011934 LVMUJGUPGGSABO-YDZHTSKRSA-N 476.554 5.691 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)Nc1ccc3ncccc3c12 15304939 SXGFDAGGPRCETM-UVMFRMCBSA-N 478.595 7.969 30 40 JKEB C/C(=N\NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)Cc1ccccc1-2 15978528 JDWDKDQPBDMQDS-VFLNYLIXSA-N 459.924 6.641 30 40 JKEB Brc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)cc1 16478551 WEVRMYOZUINNHF-UVKUDMKVSA-N 466.378 7.787 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1F 16736912 RMLAKZJSQJVVCE-XMMPIXPASA-N 470.585 5.598 30 40 JKEB CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1 16807400 IEWALKCQPREZKF-QHCPKHFHSA-N 485.653 6.134 30 40 JKEB Cc1ccc(N/N=C(\CNC(=O)c2c(-c3ccccc3Cl)noc2C)c2ccccc2)cc1C 18194089 HEHGHZQSVVDQJL-QFMPWRQOSA-N 472.976 6.166 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(-c3ccccc3)cc2)cc1OC 18198411 MQKDGAIKVMAJRX-RBISFHTESA-N 478.552 5.378 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 20149765 ZXGZJALAQJQQMC-JOCHJYFZSA-N 497.389 5.115 30 40 JKEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1csc(C)c1-c1ccccc1 20294155 BTXDAWULTNVCFQ-UHFFFAOYSA-N 453.618 5.355 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1 26688666 XNJKDGVNGNJWIB-DIBXZPPDSA-N 460.537 5.910 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3ccc(F)cc3)c2c1 35164075 PMNVDPFJAXSWJW-IUUBXHLCSA-N 496.538 5.536 30 40 JKEB CCCCN(CCCC)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccc(OC(C)=O)cc2)cc1 35196387 UVTZUQURGWURPF-OVVQPSECSA-N 498.652 5.169 30 40 JKEB O=C(Nc1ccc2ccccc2c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 98001199 OFDRLFPYIQQYEY-LBPRGKRZSA-N 455.223 5.813 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(-c3cccc(Cl)c3)o2)sc2c1CCCC2 100402488 COYVLDZNCKGRFC-LQNQUEJISA-N 475.013 7.221 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 102694591 DDWJGMCCHVDUMW-JBCNATCCSA-N 450.922 5.560 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102879861 GSQRSFCZXKZBKG-GAPOMRBKSA-N 496.632 6.971 30 40 JKEB C[C@H]1CCC[C@@H](C)N1N1C(=O)/C(=C\c2ccc(OC(F)F)cc2)S/C1=N\c1ccccc1 102926595 BRXAZULRYFFZAC-HODLPIFSSA-N 457.546 6.070 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H]1[C@@H]2C(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 118917625 XWVYLGXCGJYRQW-IGWHRAIRSA-N 499.651 5.135 30 40 JKEB C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12 253588785 SITSZSBBGPBOAT-VTCCKNTLSA-N 453.528 5.898 30 40 JKEB CCN1c2cc(C)c(/C=C3\SC(=Nc4ccccc4)N(CCOC)C3=O)cc2[C@H](C)CC1(C)C 260569734 RREMNNRHBQKNQB-SZDZZQCSSA-N 477.674 6.358 30 40 JKEB NC(=O)COc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 408528171 CVKXFRSXJIOSPY-QFVKKHJYSA-N 463.946 5.013 30 40 JKEB COc1cc(/C=N\c2ccccc2Cl)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408544017 RJAXSBRDJYBAGE-MIXAMLLLSA-N 462.977 6.304 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408593070 OSNCNIDCRLJRPZ-WYMPLXKRSA-N 471.853 5.295 30 40 JKEB COc1ccc(C(=O)/C=C/c2c(C)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1 408651590 GXUNYCOAVSEDHQ-WYMLVPIESA-N 450.365 7.210 30 40 JKEB Cc1cc(/C=N/C2=C[C@@H]3C(=O)c4ccccc4C(=O)[C@H]3C=C2)c(C)n1-c1cccc([N+](=O)[O-])c1 408737457 AVPRKMYLZRDNAE-POQSZSEASA-N 451.482 5.187 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccccc4C)NC3=O)c2C)cc1 408782911 KZOVKPJBHMZWFX-HAHDFKILSA-N 459.571 5.471 30 40 JKEB COc1cc(/C=N\c2ccc(-n3c(C)ccc3C)cc2)ccc1OCc1cccc(C(=O)O)c1 408851983 ORHHLQUCDQTEHP-RHANQZHGSA-N 454.526 6.131 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(C)C)c3ccccc23)S/C1=N\c1cc(C)ccc1C 408915312 ZLOUKGTWWXTEPV-KKUKGBFASA-N 458.627 7.115 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccccc3OCc3ccccc3)cc1)N2 408942954 RGEOORQPUFFWFK-XXKJQVLCSA-N 470.616 8.151 30 40 JKEB CCOc1ccc(Br)cc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O 408960370 FGVHJRWPNYVJPB-OQLLNIDSSA-N 472.191 6.046 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\c3ccccc3I)c2C)c1 408964790 FAIDEGDXDZIOAH-OYKKKHCWSA-N 472.326 5.626 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc4ccccc4c3)S2)cc1 408966766 QIABBINDDACNTN-YZSQISJMSA-N 450.563 6.619 30 40 JKEB N#Cc1c(/N=C/c2ccc(Cl)cc2Cl)oc(-c2ccc(-c3ccccc3)cc2)c1-c1ccccc1 408978013 XQGYQJOWGPZRKN-ALQBTCKLSA-N 493.393 9.210 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O 409000203 XRKSKSMWOQALGQ-JLPGSUDCSA-N 472.610 6.255 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CC(C)(C)CC2=O 409050276 TYSYXPLFXVWTNS-UHFFFAOYSA-N 476.444 6.795 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)c(N4CCOCC4)o3)c2C#N)C1 409077252 DISNVKVUCLVIRY-AZRQGOPLSA-N 476.440 5.713 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(O)cc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl 409077793 GEXUBNILQNLVGS-RPOADQSZSA-N 469.393 7.124 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)cc1 409104341 DASZQVNAGVCOMP-RWPZCVJISA-N 473.499 6.313 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409107854 RLTNGXXFFSPQDP-SITPEIFSSA-N 499.560 5.130 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1C 409212241 QICBZIAZMWDGEF-BHGWPJFGSA-N 460.273 6.970 30 40 JKEB C=CCOc1c(I)cc(/C=N/c2cccc(Cl)c2C)cc1OCC 409218899 XYBPHSFKZOFOHE-WSDLNYQXSA-N 455.723 5.967 30 40 JKEB CCOc1cc(Br)c(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 409233890 IIRKLNVXLUULJD-SRWYGHAPSA-N 491.407 5.489 30 40 JKEB C=CCOc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531346987 GKIJJKLXEMHVGS-PVLQNKMRSA-N 470.367 5.128 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1OC 662027 ZYODUDIQQOOBLE-UHFFFAOYSA-N 474.369 5.675 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Cl)cc1 976823 JNOZWABLABWYII-UHFFFAOYSA-N 458.012 5.161 30 40 JKEB Cc1sc2c(c1C)C(=O)NC1=C(C(=O)c3ccccc3Br)c3ccccc3CN12 1797752 WJEGTQZJWURXQP-UHFFFAOYSA-N 465.372 5.443 30 40 JKEB CCOc1ccccc1C(=O)NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F 2322796 IAFCPULORYKKNM-UHFFFAOYSA-N 474.323 5.767 30 40 JKEB O=C(Oc1c2c3c(noc3c3ccccc13)C(Oc1ccc(Cl)cc1)=CC2=O)c1cccs1 2330804 HPIIAIKANFTNNQ-UHFFFAOYSA-N 473.893 6.531 30 40 JKEB CCOC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2cccc(Cl)c2)c1C#N 2350427 XDYPWYFNCJLANE-UHFFFAOYSA-N 465.962 5.490 30 40 JKEB C=CCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nc2scc(-c3ccco3)c2c1=O 2631833 KEMGVOGONNNWAJ-UHFFFAOYSA-N 486.018 5.008 30 40 JKEB CCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2I)cc1 3060292 BLOHQUKMTMDROW-UHFFFAOYSA-N 464.347 5.843 30 40 JKEB biogenic O=C(C1=C(N2CCCCC2)/C(=C/c2ccc(Br)cc2)CC1)c1ccc([N+](=O)[O-])cc1 3190767 XZEGFSQFNRUSFM-KNTRCKAVSA-N 467.363 6.157 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)CCC)c1 3409550 IFFWHQTZDJGQHN-HNNXBMFYSA-N 455.407 5.293 30 40 JKEB CCN/C(=N\c1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 8396446 UMDMLFCOLXJBRB-INIZCTEOSA-N 455.889 5.021 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(C)cc3)c2C#N)cc1 8442329 GVCDWDGQENCSBX-UHFFFAOYSA-N 450.563 6.579 30 40 JKEB CCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S1 8821027 IFLLMAPLFVPNDN-DEDYPNTBSA-N 469.360 5.999 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccccc2Cl)cc1 9065735 GZGDQUTYTIDJTH-OAQYLSRUSA-N 460.942 6.041 30 40 JKEB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1cccc(C#N)c1 9175877 IWDMTKULBWIJGK-OAHLLOKOSA-N 460.946 5.030 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)nc1 9264903 IQXAHAFKRQJIJR-AUEPDCJTSA-N 461.703 5.431 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nnc1C1CCCCC1 9316437 IKINILQDEBNSEM-UHFFFAOYSA-N 469.636 5.375 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424979 LOTRVKOGJVJPKW-MMTVBGGISA-N 481.592 5.954 30 40 JKEB N#Cc1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2c1CCCCC2 9714789 MDWAEBKVPLNHRX-UHFFFAOYSA-N 469.563 5.081 30 40 JKEB N#CCCN(Cc1ccco1)C(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12 9781299 PYRPKWLASCOECA-UHFFFAOYSA-N 452.536 5.125 30 40 JKEB CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1 11690590 YJPTYAVPNOEKNU-OBSKASRASA-N 465.663 6.153 30 40 JKEB O=C(/C=C/c1ccccc1)c1ccc(/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 15135314 UUHHIEBORAFLBM-KOZLLTOOSA-N 476.488 6.461 30 40 JKEB Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN(C)C4CCCCC4)c3C#N)C(C)(C)C2)o1 15912862 URSRZZFAVLZYBP-ACCUITESSA-N 463.647 6.502 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 35164501 YUWHJQOSKRXJCR-AREMUKBSSA-N 462.634 5.866 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\c1ccc(C(=O)O)cc1 35656553 KTFZMRWXZUIFTC-KIZKDISCSA-N 492.984 6.241 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F 59166667 ATNBTPSXTHNNLE-WSVFEZOKSA-N 459.994 5.059 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(O)c3)c2-c2ccccc2)cc1 59427597 UHDBMEYLMNITJQ-TWKHWXDSSA-N 459.505 7.176 30 40 JKEB CC(C)C[C@H]1N(C(=O)Nc2ccc(C#N)cc2)c2ccccc2-c2nc(=O)c(-c3ccccc3)nn21 95946444 VWNQNKFHTYLPGH-DEOSSOPVSA-N 476.540 5.441 30 40 JKEB CCOc1cc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)ccc1OCc1ccc(F)cc1 100384154 NYWPDTCOFPXMAH-KCSSXMTESA-N 480.539 7.671 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102513530 HRKIOVTWDILHCD-MRJHHRETSA-N 494.931 5.724 30 40 JKEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102561902 VZJCYIUUBWVNQL-HOGKFDNTSA-N 450.491 5.080 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3OC)sc2c1 102713036 NGLWTDOVJSBSLY-AYWGPLOBSA-N 488.540 5.633 30 40 JKEB CC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 103029173 YOGQHUMCTCFWDO-HNQMNILESA-N 490.606 5.028 30 40 JKEB N#Cc1cn(C(=O)/C=C/c2ccc(-c3ccc(Br)cc3Br)o2)c2ccccc12 226362530 FPXNTIDEGIGZEB-JXMROGBWSA-N 496.158 6.652 30 40 JKEB CCOc1cc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1C#N 408575540 WLXGTMPCUKORJZ-JOCHJYFZSA-N 475.932 6.079 30 40 JKEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)o2)cc1C 408782949 LKVOTDJCLOYJEO-STBIYBPSSA-N 467.525 5.694 30 40 JKEB CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccccc5)(c5ccccc54)[C@H]3C2=O)cc1 408822489 MUIHRYNXFYMHHE-PLPSIAPQSA-N 498.582 6.039 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1cccc(Cl)c1 408897352 MSDXKQZZWCAJNL-UHFFFAOYSA-N 490.043 6.892 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cn(Cc2ccccc2F)c2ccccc12 408897600 YUFPHFDEWIBTPS-UHFFFAOYSA-N 496.626 6.802 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1c(C)cccc1C 408905603 BNPCXXSAFWWNSW-ZRXYRDEMSA-N 461.381 5.404 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)N1CC 408908715 BBLWWFXFYKAAIT-JBXMWWLNSA-N 492.644 7.605 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)O)c3)C(=O)N2CCc2ccccc2)cc1 408912250 MODJUHVMJDQICI-BDOZFWBASA-N 472.566 5.305 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1OCC 408927305 VXUQLCDQOSOVLB-SPENCLSHSA-N 460.599 6.034 30 40 JKEB Cc1cc(/C=N\c2cccc(I)c2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408941792 KICOCISWYFBUAS-KSEXSDGBSA-N 478.717 5.801 30 40 JKEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccc(Cl)c(Cl)c1 409034024 GVFHSJVJTJEBEN-YLKCYHHESA-N 493.206 6.295 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccc(OCc2ccc(C#N)cc2)cc1 409039085 QJYIUZYARDFDGW-ZDLGFXPLSA-N 483.396 5.639 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1cccc(C(=O)O)c1 409057465 QKZNVYMNFDGSCL-NAKRTNOJSA-N 491.525 5.794 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 409073421 MXPBIWAGHHTGTJ-LDADJPATSA-N 460.349 5.259 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C 409085569 DLENNSWUQYJTNY-KBKYJPHKSA-N 466.847 6.129 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccncc3)c2C(=O)Nc2ccc(Cl)cc2)C1 409086030 PTMVPKXBABXYIJ-HVAQTUQNSA-N 452.023 6.950 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)sc2c1CCCC2 409111409 CMQBUISTXHQGFH-MXNGAVTRSA-N 497.664 6.357 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)C1=O 409135614 ZJRKSDOUWVYMHD-XKZIYDEJSA-N 495.398 5.461 30 40 JKEB CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(Br)cc1 409136032 VYUUAPHJTXBAAH-UHFFFAOYSA-N 490.357 5.384 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(F)cc1 409283997 RXAKXWQSDSQFLY-UHFFFAOYSA-N 466.310 5.068 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc(OCc2ccccc2)c1 409284427 LIFONUIGYJOSQC-UHFFFAOYSA-N 499.492 6.544 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1c(O)ccc2ccccc12 409305875 OOROYBNFBMKTOZ-UHFFFAOYSA-N 459.427 5.823 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4ccccc4C)NC3=O)c3ccccc32)o1 409391106 HEASXGVQDRLJFD-QRVIBDJDSA-N 471.538 5.269 30 40 JKEB CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2ccc(F)cc2)c1 1531384249 FTSALSDYTHLTLR-BIZUNTBRSA-N 492.554 5.730 30 40 JKEB C=CC[N+](CC)(CC)Cc1cc(NC(C)=O)ccc1OC(=O)c1ccc(Br)cc1 859282 NVGJRHPOCHNSIX-UHFFFAOYSA-O 460.392 5.169 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)cc1OC 938713 NBSJEUCVIKCYDT-FMCGGJTJSA-N 467.315 5.662 30 40 JKEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@@H]2c1ccc(F)cc1 958600 MMBTXMCDWKIEJV-HXUWFJFHSA-N 461.562 5.814 30 40 JKEB COc1ccccc1-n1s/c(=N\OC(=O)c2sc3ccccc3c2Cl)sc1=S 1569251 CBUMZXDSQCEHBF-JZJYNLBNSA-N 467.018 5.879 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1c1cccc(Cl)c1 2151238 KJSXYTJWWOQMOT-DEOSSOPVSA-N 454.957 6.004 30 40 JKEB N#CC1(C#N)[C@@H](c2ccccc2Br)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 2317294 PIIQUNLUHQQGEO-DSNGMDLFSA-N 480.365 5.733 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)cc1 6474100 OBZLQHYPLVVTAG-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB COc1ccc(Br)cc1/C=C1\S/C(=N\c2c(C)cccc2C)N(c2ccccc2)C1=O 8405752 WGVCDKUDTPISNA-ZXQIJLNISA-N 493.426 6.883 30 40 JKEB Cc1c(C(=O)N2CCCCC2)sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C#N 8926586 WOHAOHIRQUKFDX-UHFFFAOYSA-N 480.417 5.659 30 40 JKEB CC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)cc1 8991662 KAUROWKYXXFEMH-MSXFZWOLSA-N 490.939 6.339 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1 9044997 RDEFPRIVWJNNKG-IBGZPJMESA-N 466.971 6.103 30 40 JKEB CCC[C@H]1S/C(=N\N=C\c2cccc3ccccc23)N(Cc2cccc3ccccc23)C1=O 9272474 HSTLQZJQLSPVRF-AWDKXRKOSA-N 451.595 6.627 30 40 JKEB CC1(C)CC(=O)C=C(NCCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)C1 9359831 YAEDQKPJQJUUTR-UHFFFAOYSA-N 466.453 6.413 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2F)c1 9411233 GYCVKUXKJSLRHP-HSZRJFAPSA-N 488.540 5.844 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 9510705 XRZKXUWZSSWZPL-UHFFFAOYSA-N 464.334 5.077 30 40 JKEB CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C 9789242 QPWZTRHMYQXRPV-CQSZACIVSA-N 455.609 5.188 30 40 JKEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9846374 RPNLKIKQYKIMJU-ZMRQUTOFSA-N 481.952 5.452 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccccc1Cl 12032536 JBXPCSSAGPRDHZ-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 12643070 FHTAULQSKYGAJK-OAQYLSRUSA-N 472.755 6.425 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Br)cc4[C@H]3C2)cc1 13552470 YCNRLQPJOYYMIL-OFNKIYASSA-N 467.388 6.318 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 16480485 CFWXMFWMICFBQN-BKUYFWCQSA-N 483.362 6.059 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 18180688 DMBQCQDTTKTBSE-UAPGPWSHSA-N 480.387 5.614 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(F)cc2)OCO4)cc1OC 18199950 WPUNDINSMVEYBN-CRYYWNKWSA-N 473.500 5.530 30 40 JKEB C=C(C)COc1ccc2nc(/C=C/c3ccc(C(C)C)cc3)n(-c3cccc(C(=O)O)c3)c(=O)c2c1 20426620 LHFIMCODWHVLFT-XNTDXEJSSA-N 480.564 6.333 30 40 JKEB biogenic CC(=O)N(c1nc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cs1)c1c(C)cccc1C 25058070 BPTDQYGGORKZDS-OUKQBFOZSA-N 459.571 5.467 30 40 JKEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 32634623 ZBCMEGSKSKZLFJ-HJYMZQSQSA-N 493.050 5.088 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc4ccccc4c3)o2)oc1N1CCN(C(=O)c2ccco2)CC1 33026959 PXEOPEZQBRPHLV-UHFFFAOYSA-N 494.507 5.094 30 40 JKEB COc1ccc(OC)c([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)c1 35671875 CMZZNIRKDIWORA-QHCPKHFHSA-N 496.995 5.435 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\S/C(=N/c4cccc(Cl)c4Cl)NC3=O)c3ccccc32)c1 59566971 IHLZTTMAUCWKKG-QRVIBDJDSA-N 492.431 7.196 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)S2)c1 83309962 LRRWACIZYYTHPH-FMCGGJTJSA-N 460.559 5.379 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N/c1ccc(C(=O)O)cc1 96769640 XUTPZCFVEFLLKE-LSRULMOLSA-N 493.497 5.186 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 100473598 YYZJWBAGMVJOTN-DADJGAKYSA-N 495.560 6.528 30 40 JKEB COc1c2c(cc3c1[C@H](C#C[C@@]1(C)CC[C@@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 100746694 DVCAFCGULOZKGX-HPZLRXOBSA-N 490.620 5.199 30 40 JKEB Cc1ccc(S(=O)(=O)N[C@H]2CCCCCCCCCC/C2=N/OC(=O)Cc2ccccc2)cc1 100967807 IAUDNSMPWMMBEZ-CDNBRGQGSA-N 484.662 5.698 30 40 JKEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102555654 DOBFINKGVSUMLH-WOOAAIBNSA-N 472.722 5.317 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccs2)c1 102701900 YOTPZUCKQCRLQK-YDJIHCHBSA-N 462.552 5.301 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 102873762 LZFNWNMBQNMDJA-NXLSWJSLSA-N 498.560 5.960 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C 102925613 UVCVKZJKKUSGIP-UYTDBDHRSA-N 465.383 5.755 30 40 JKEB CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N(C1CCCCC1)C1CCCCC1 102943062 FWOUDQUUUHWBLB-NJNXFGOHSA-N 450.421 5.705 30 40 JKEB CO/N=C(/C)[C@H]1[C@H]([C@H](C)[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913384 HMHVRHXNTPHLFZ-HWBBKHSVSA-N 460.615 5.411 30 40 JKEB COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(/N=N\c4ccc(C)cc4)cc3)C2=O)c1 408530337 FAPWDVCCLRQSCA-LSTNGTEHSA-N 455.474 5.021 30 40 JKEB COc1cc(OC)c(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1Br 408719419 MKHFHBLIWOKHBT-MUFRIFMGSA-N 487.353 7.016 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 408738558 MARNZTQZUCSZEF-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc1Cl 408929511 KJYCENYPVIJCCB-VJBPSPOUSA-N 498.092 7.132 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N/c1ccccc1 408929715 MWBHWLBYYYSDHC-LSQRUIRXSA-N 487.408 6.894 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OC 408944805 VIHNHVRNPDITRL-PTQFAUSOSA-N 485.027 7.799 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)o1 408963464 ZPEIQBBVXHBKCS-VCHYOVAHSA-N 463.773 7.107 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409046941 SNMZGBYJWGFMJW-UHFFFAOYSA-N 452.551 5.396 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1cccc(F)c1 409071742 IAXSIHFHAQADDJ-PCLIKHOPSA-N 456.517 5.948 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)SC(=Nc2ccccc2)N1Cc1ccccc1 409097653 NRDBMZYYUIHOHI-HHDGGSFGSA-N 457.574 6.230 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409147636 VPBVMCCPDWQHBD-YZSQISJMSA-N 491.653 6.928 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1C 409188055 WPKLZQSIQQNCHS-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2cccc(Cl)c2)nnc1-c1cccc(Cl)c1 409189695 NESSBHQMLGSROM-VULFUBBASA-N 498.395 7.082 30 40 JKEB Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1Cl 409208449 BRNBPQYTIGUXAL-WYMPLXKRSA-N 499.213 6.583 30 40 JKEB Fc1ccc(COc2c(Cl)cc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409213755 VDAADLNLJQRNTI-OKCVXOCRSA-N 466.339 8.254 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3C)o2)S/C1=N/c1ccc(OC)cc1 409233039 CZHUZAKCQGQKRB-CMNMZUORSA-N 476.554 5.674 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409300093 URMMFEZEKGNHNB-UHFFFAOYSA-N 481.508 5.274 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409314023 JUYYSLPLKGNBPW-SNVBAGLBSA-N 469.166 5.567 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1cc2ccccc2o1 409344115 IVOHUIFTKPYWHG-UHFFFAOYSA-N 497.418 5.987 30 40 JKEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)o1 409386268 MEJJAWDAGFCIFO-OKCVXOCRSA-N 474.476 7.176 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc(OCc2cccc([N+](=O)[O-])c2)c1 1531384179 WBCXESAFWYCQMB-RDRPBHBLSA-N 476.492 5.433 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 720542 GIRPQDHFVCPOHR-CMJOXMDJSA-N 456.489 6.626 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1 730364 GLNJUZAIPKMZOH-UHFFFAOYSA-N 457.477 5.687 30 40 JKEB aggregator COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1 936863 HDGGGBJJMNEGBS-HSZRJFAPSA-N 499.398 5.831 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(CC)cc2)cc1OC 1077067 AATXTCNVLPMBCK-YKGWIAGDSA-N 468.597 6.636 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC 1640475 FYWWWZZORSDQBV-UHFFFAOYSA-N 488.540 5.538 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(Nc3ccc(C)c(Cl)c3)=NC2=O)cc1OC 2176005 OIXFPLSCFAWVQE-ZDLGFXPLSA-N 491.794 5.514 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 2452129 IPVPQLQDTQOLEE-UHFFFAOYSA-N 472.570 5.566 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 3098492 FOVABWVVWWUORY-BXKMTCNYSA-N 470.396 6.307 30 40 JKEB CCCCCCCCCOc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(C)cc1 3146881 MQFXZAVMOOBRIQ-XMMPIXPASA-N 465.619 6.106 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(C2CCCC2)C1=O)Nc1ccccc1F 3276500 HZVIGEUWIJYPQY-MKNVGELUSA-N 477.508 5.330 30 40 JKEB CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sc3c(c2c1=O)CCC3 3317583 FHDKASYITJMGKU-UHFFFAOYSA-N 498.699 5.290 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)NCc1ccccc1 6144195 KIRWVAJFHNKAHF-UHFFFAOYSA-N 469.997 6.349 30 40 JKEB CC(C)(C)[C@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 8426320 OQKCDFWHWJHSTC-KIBDXNNUSA-N 482.624 6.928 30 40 JKEB CCOc1cc(Br)cc(/C=C2\S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c1O 8442874 OOBCRINKPQZPCR-SXVBQMOPSA-N 495.398 6.362 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)c(-c3cccs3)c2C1 8451014 IHNGZTNTVLSGIT-MRXNPFEDSA-N 479.646 6.703 30 40 JKEB O=C(O/N=C/[C@H](/C=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 8925753 PTGZQSMNJOQYJN-NZCGHHJRSA-N 474.365 5.692 30 40 JKEB CC(C)(C)c1ccc(-c2cc(-c3cccs3)nc(SCc3ccc(F)cc3)c2C#N)cc1 8965449 FGEIELHTOMDDOD-UHFFFAOYSA-N 458.627 8.078 30 40 JKEB C[C@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1cccc(C#N)c1 9051573 WSBUOKISPRBMAC-JTQLQIEISA-N 467.428 5.961 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 9067975 AGHYMBPVZUWZBG-HXUWFJFHSA-N 493.447 5.266 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccccc1C#N 9197366 OZYHHPNEKREFMH-CCVNUDIWSA-N 454.357 5.966 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 9273006 WBXGIUVXBQTXKO-JOCHJYFZSA-N 492.399 5.561 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C)cc2)cc1 9463515 BKNLIHQWHKFAGW-VWLOTQADSA-N 498.604 6.349 30 40 JKEB COc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1OC 11868052 PONNDCADRGRVTB-IZZDOVSWSA-N 457.309 6.126 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)cc1OC 11868573 DPYZIYFRKKTBMS-KSEXSDGBSA-N 457.309 6.206 30 40 JKEB COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 12563196 XAQTXNIIFDVZSY-QHCPKHFHSA-N 498.608 5.778 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1ccccc1OCC 13844038 MPPDSPPOGRZTIH-UHFFFAOYSA-N 480.634 5.470 30 40 JKEB FC(F)(F)c1ccc(N/C(=C/C=N\c2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc1 16400017 XZRFONQAEBVDRV-RONFXEROSA-N 468.828 8.233 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 16701138 VLPPRUNFDLEPSY-QFIPXVFZSA-N 491.415 5.231 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1 16788682 YLVDKMONZFJGAM-UHFFFAOYSA-N 486.441 5.900 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCCOc2cccc(C)c2C)SC1=S 20146322 LVASJEVPYZFYQW-JCMHNJIXSA-N 474.047 6.192 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 33732198 DZNVMHMYKMZHHF-OAQYLSRUSA-N 498.052 5.366 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N\c1ccc(C(=O)O)cc1 35656282 NHFBLNHOIUKTBW-KIZKDISCSA-N 492.984 6.241 30 40 JKEB Cc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3s2)cc1Cl 59483462 IHGLVHYEZXNFFW-BRJLIKDPSA-N 497.001 6.648 30 40 JKEB N#CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 100275571 IYVRGANCHKSUFV-QADAMMDLSA-N 478.577 5.917 30 40 JKEB O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1Cc1ccccc1 100878529 NFXGZQFMNOOZTH-NWCCKKEMSA-N 451.954 5.556 30 40 JKEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccc(Cl)cc1 100975138 CJIPNDSGUQCGNK-DYTRJAOYSA-N 469.813 5.108 30 40 JKEB COc1ccc(/C=C/C(=O)C(C(=O)/C=C/c2ccc(OC)cc2)=C2SCCCCS2)cc1 101659729 QHXDYKXBQGANQF-KAVGSWPWSA-N 466.624 6.040 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 102368937 CEGHKIWCWWHDSH-HOGKFDNTSA-N 493.357 5.258 30 40 JKEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 102580657 IBNYBJIDOIQODN-MOBKVPTQSA-N 478.342 5.474 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3cc(C)ccc3C)C2=O)cc1OC 109593902 XUUJZJMSWCTNAB-XIEYBQDHSA-N 483.699 7.457 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 226662673 XOEFHDXZUDPHKM-YOFBHWKRSA-N 492.575 5.205 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC 408530163 KYUAJMCVCFCBPB-PDGQHHTCSA-N 493.810 5.958 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1Cl 408702414 CBXZYWQAZOZQLK-FQEVSTJZSA-N 492.797 5.496 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(C(C)(C)C)cc1 408702568 KGDVGIINJPXCPF-QINABFTKSA-N 461.602 5.777 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)ccc1OC 408706014 SUOUZHBRKIXLMG-UHFFFAOYSA-N 491.396 5.784 30 40 JKEB O=C(Oc1ccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 408737012 GLTZNJKDJDFJFV-TWKHWXDSSA-N 488.503 6.417 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCc1ccc(Br)cc1 408748659 BPFORRDHJPPGLD-ZMFRSBBQSA-N 497.349 5.514 30 40 JKEB Cc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1Cl 408866154 GSBICIVAYUWFCD-KIBLKLHPSA-N 464.736 5.554 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)cc2)S/C1=N\c1ccc(C)cc1 408910590 XFOQTDOJVSULKQ-KWUUABPOSA-N 470.638 7.123 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)ccc1OCC(C)C 408914468 UWXWZORSPAWALL-JAYUVETPSA-N 452.620 6.298 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC)c(OC)c2)C2=C1CCCC2=O 408919789 CKMZUWLMQOOASL-UHFFFAOYSA-N 488.422 5.680 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1Br 408942396 QPGUUYZULXKAQA-ANNWOJBOSA-N 497.436 7.347 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)S2)cc1 408960727 IDRYVZKTOWBWEZ-HYARGMPZSA-N 461.499 5.074 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(C)n(Cc4ccccc4F)c4ccccc34)S2)cc1 408964908 ILZLQBSSHRKAPD-MFKUBSTISA-N 455.558 6.337 30 40 JKEB Clc1ccc(/C=N/c2ncnc3oc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c23)cc1 408973516 BGPVICVEEFOFLL-HNSNBQBZSA-N 485.974 8.628 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1cccn1-c1cccc(C(=O)O)c1 409108897 ZFFNIHUKKQKDGF-WQRHYEAKSA-N 458.326 5.374 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)ccc3OC(C)C)cc12 409293549 YWZSNCKNOPRIMX-UHFFFAOYSA-N 487.943 6.141 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N 409329823 GZTLJJZHUFNDPH-IWIPYMOSSA-N 478.639 6.070 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cc2cc(Br)ccc2o1 409356559 HMNZYOIWVJDDMA-UHFFFAOYSA-N 497.418 5.987 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 409362600 RSNMXDDHNGYCAX-UHFFFAOYSA-N 490.010 5.190 30 40 JKEB Fc1ccc(Nc2nc(N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)nc(N3CCCCC3)n2)cc1 8826699 INYFXGNHYJCTAN-LQKURTRISA-N 491.958 6.104 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2F)cc1 8896352 MWMXXCHTVPBKQG-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 9380400 OEJAGHJLMRJTNY-NRFANRHFSA-N 456.380 5.916 30 40 JKEB C=CCNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1 12564785 DIDQYJRCMKUZIG-XIEYBQDHSA-N 482.971 5.266 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 13283999 MLXZIHNCYQSJOG-LSDFYIEESA-N 479.005 5.201 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 19938347 MVVYXORGMQAXNV-SANMLTNESA-N 478.633 5.258 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 20442950 JLGMKPYWTPRJTK-SANMLTNESA-N 492.660 5.691 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)c1O 22751564 LFLWYTJUFSYPRL-NEZLHVBRSA-N 493.401 7.626 30 40 JKEB C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccc(OC)cc3OC)c2c1 28182403 YLJYDMZNQFWHAU-UHFFFAOYSA-N 473.525 6.333 30 40 JKEB biogenic CC(C)n1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(-c3ccccc3)cc2)cc(C#N)c1=O 32957959 AQJBCSPJSGMDGU-UHFFFAOYSA-N 491.547 5.216 30 40 JKEB COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1Cl 32984286 YFUYBBRKIGEZTP-UHFFFAOYSA-N 453.947 5.615 30 40 JKEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc2ccccc2c1 33383683 DVIBFNVBXNJNPI-QQXSKIMKSA-N 494.960 6.038 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)S/C1=N\c1ccc(C(=O)O)cc1 35656312 ZUDYXMTXTAOGQS-VEDQWSTJSA-N 472.566 5.896 30 40 JKEB CS/C(=N\c1ccccc1)N/N=C/c1cc(C)cc(/C=N/N[C@@H](Nc2ccccc2)SC)c1O 38166814 CQSBUOCVPAJYGX-XOTAUVTDSA-N 492.674 5.357 30 40 JKEB CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc23)C1=O 51366933 XBHHYMRFRYYHFR-HMUJPTBDSA-N 461.587 5.491 30 40 JKEB O=C(c1ccccc1)n1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)F 95708044 ACRZCQNTMPTXMK-UHFFFAOYSA-N 458.202 5.515 30 40 JKEB CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)S/C1=N/c1ccc(OC)cc1 96936315 BLAZXVCYWSQMAK-WFFFFOTMSA-N 479.001 6.552 30 40 JKEB C=CCn1c(-c2ccccc2)c(NC(=O)c2ccco2)s/c1=N\c1ccc(Br)cc1 100055536 LUKRQSHOIPJRGH-BZZOAKBMSA-N 480.387 6.243 30 40 JKEB CC(C)(C)c1ccc(O)c(/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)c1 100507101 PZPWLSSLKPAESY-CVKSISIWSA-N 452.348 6.422 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102621388 CJNVVCCGQFGFCD-NYSCORLISA-N 460.555 5.216 30 40 JKEB O=C(O)c1ccc(COc2ccccc2/C=N\c2ccccc2I)cc1 103581154 RUCRXAMWQPTHHK-QRVIBDJDSA-N 457.267 5.319 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)c([N+](=O)[O-])c1 103583448 MOJQUSWQYZDCFT-MBTHVWNTSA-N 489.553 6.377 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1OC 215060893 NCLHQQSEKPGGTA-XDHOZWIPSA-N 460.349 5.259 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccccc1Cl 408593316 PGWXWNKZWLVFMC-LGJNPRDNSA-N 475.328 6.430 30 40 JKEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1Cl 408595619 KKLNTJITYZWITB-CSKARUKUSA-N 493.847 6.046 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl 408702452 DMXMNNFTBBYKHF-SRLUVNLFSA-N 474.384 5.786 30 40 JKEB COc1ccc(C/N=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 408772856 RWYRPLDCUZJBRY-OYKKKHCWSA-N 458.343 5.635 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1 408852970 KEOAFCTWLHPXJF-KOEQRZSOSA-N 466.537 5.277 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1 408861038 LKDQYONJUXJRSM-QQXSKIMKSA-N 467.594 6.207 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1OC 408915116 WZECMINSNUSOPI-FUQOYWQNSA-N 458.583 6.207 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc1Cl 408932832 ZTMDXSOWDNIRHM-UGVCYYKNSA-N 459.011 6.158 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(Br)o3)S2)cc1 408951005 HFZCVBBHONULHA-MDWZMJQESA-N 472.158 5.095 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4ccc(F)cc4)ccc4ccccc34)S2)cc1 408964826 HTFGGIIZLVBYSR-WGOQTCKBSA-N 468.553 6.758 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc5ccccc5c4)cc3)S2)cc1 408966219 NURMMKMIDDNVDE-YZSQISJMSA-N 450.563 6.619 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C2=C1CCCC2=O 409072467 CGCRYDMSMDCLHB-UHFFFAOYSA-N 491.971 5.660 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OCC)c1OCc1ccc(Cl)cc1 409080129 LSDDSYDTWMKKCI-XAZZYMPDSA-N 489.925 6.906 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Cl)c1OC 409081465 PISYMJKMKBOBKT-BYCOAOMCSA-N 450.947 6.166 30 40 JKEB COC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CC(C)C)C1=O 409093395 ZNHWZZNBEROYGR-ROIOHNFESA-N 458.967 5.152 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 409117662 LVJLUBXFXMPDMX-SRZZPIQSSA-N 473.854 5.662 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Br)c1OCC 409216382 HSTYIBNYJPWIMD-BIOVLPJHSA-N 489.479 7.081 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1 409302777 KJGJDYLKMNUNRW-OAHLLOKOSA-N 494.349 5.254 30 40 JKEB CCOc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409307127 RICUQEARWORLNL-UHFFFAOYSA-N 455.558 5.785 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C)c1 409360933 OAQTVYGWLRVFEZ-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB COc1ccc2c(c1)c(CN1CCC[C@@H]1c1cccc(Nc3ccc(C#N)nc3)n1)cn2C(C)C 585295310 ULMCBZYBCIZTPW-HHHXNRCGSA-N 466.589 5.973 30 40 JKEB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 899173 YRCMDHWINIURCW-UHFFFAOYSA-N 480.663 5.070 30 40 JKEB Cc1cc(C)cc(/N=C2\S/C(=C3\C(=O)Nc4c(C)cc(C)cc43)C(=O)N2c2cc(C)cc(C)c2)c1 2086993 WRLALQJBMXVFAO-LLOTZOPKSA-N 481.621 6.668 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C 2111860 LSDSUMJAEMWVLP-AREMUKBSSA-N 496.072 6.780 30 40 JKEB O=[N+]([O-])c1cc(/C=N/OCc2c(Cl)cccc2Cl)ccc1SCc1ccccc1Cl 3028623 YRVAZSDQLNRJSK-OPEKNORGSA-N 481.788 7.398 30 40 JKEB CCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 4067068 SCQDXIBPDZUAJC-SANMLTNESA-N 461.558 5.066 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C1=O)S2 4105910 PEWFKTYZXSIIJY-SCMILFJUSA-N 473.623 6.491 30 40 JKEB C=C[C@]12c3c4cc(OC)cc3O[C@@H]1[C@@H](OC(=O)c1ccc(-c3ccccc3)cc1)CC[C@@H]2CC4 4972539 SNDOCVQALUIRFS-UTQCBQBQSA-N 452.550 6.129 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O 8395878 VYXFSORANRCUQH-HKWRFOASSA-N 491.590 5.601 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(C4CCCCC4)cc3)N(c3ccccc3)C2=O)Sc2ccccc21 8426510 WKTGHTKYSUSOSB-GROPNIIDSA-N 497.689 7.913 30 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JKEB CCOC(=O)c1c(/N=C/c2cc(Br)ccc2O)sc2c1CCN(Cc1ccccc1)C2 13576125 OBRHGWACSDMRTO-LGJNPRDNSA-N 499.430 5.702 30 40 JKEB N#Cc1c(N)nc(SCC(=O)Nc2c(Cl)cccc2Cl)c(C#N)c1-c1ccccc1 19852389 JZWACTDFIHXSGZ-UHFFFAOYSA-N 454.342 5.112 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)cc1 20219864 LYKDVAPDWYWMSO-JOCHJYFZSA-N 482.964 5.015 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Cl)c(Cl)c4)c3C)C2=O)c2ccccc21 28182623 QBAQRZPYIDMPHR-MXAYSNPKSA-N 478.375 7.472 30 40 JKEB CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N\c1cccc(C(=O)O)c1 35656965 BUXLKIFIOWDRIA-LKDLRLLFSA-N 478.957 5.851 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@]1(c3ccccc3)C[C@@H](c3ccccc3)[CH-]C(c3ccccc3)=[N+]21 61967398 SXLNDPHCVCMBHL-YDEJUKJNSA-N 489.622 7.414 30 40 JKEB CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2/S/C(=N\c3c(C)cccc3C)NC2=O)cs1 96663350 ZZGIGDUJUSDMRW-CIAFOILYSA-N 476.627 5.953 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102875542 BNKJNRVRIPATTD-IOUQRVAPSA-N 453.538 5.194 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102932807 DWQVJWWNQXPZSZ-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB CC(C)=CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)C=C(O)[C@]3(CC=C(C)C)C/C=C(/C)CO 104240424 SGUDGTARBCYZOQ-FOWVMALQSA-N 476.613 6.629 30 40 JKEB COCCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccc(Cl)cc1 105757623 WQIFNMMYMZFXOE-RTGZZVAKSA-N 467.978 5.100 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 118916262 XZKODYJGBRLCAU-SGMHJEKISA-N 472.572 6.183 30 40 JKEB CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1C#C[Si](C)(C)C 199992796 URHMTYMFTUQYMV-UHFFFAOYSA-N 470.440 5.145 30 40 JKEB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1Cl 222740458 USRHCAYSLRWSSP-UHFFFAOYSA-N 495.988 5.022 30 40 JKEB CCn1c(N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)nc2ccccc21 408692553 PEVGFVVVNAKWIA-CCVNUDIWSA-N 462.384 6.812 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/C3=C[C@@H]4C(=O)c5ccccc5C(=O)[C@@H]4C=C3)c2C)cc1 408738117 OSLNTVUAQZALRW-LBLZOWKDSA-N 478.548 5.455 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cccc(Br)c1 408752138 FXFWJYGFBQYUDD-VGOFMYFVSA-N 483.141 5.011 30 40 JKEB CC/N=C1\S/C(=C\c2oc(Nc3cccc(Cl)c3)c(C(=O)OCC)c2Cl)C(=O)N1CC 408815951 JYFBAPUCGCKRGD-JGUWBDOCSA-N 482.389 5.819 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccc(C)cc1 408912607 ODQDVGXJFYGBLP-LEMJEDKYSA-N 480.973 6.621 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1ccccc1F 408931424 LJYZKVLOYLTQRZ-LQKURTRISA-N 499.380 5.763 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)S2)cc1 408952199 LEEDMJHDYGGMRB-HZHRSRAPSA-N 474.538 5.254 30 40 JKEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccc(OCc2ccc(F)cc2)c(Br)c1 408979252 LTMJAGZKGZFVDO-UHFFFAOYSA-N 474.333 6.350 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cccc(OCc2ccc(Br)cc2)c1 409037376 NHTQERUXHDMSFY-JQAMDZJQSA-N 473.186 5.742 30 40 JKEB O=C(Nc1ccc(Cl)cc1)c1c(/N=C/c2ccc(N3CCOCC3)cc2)sc2c1CCCC2 409071869 QBUFFRMCVLQYND-OGLMXYFKSA-N 480.033 6.120 30 40 JKEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 409092746 WECPHFKUAGQSLL-YBEGLDIGSA-N 466.342 5.211 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Cl)cc1 409093647 ADGHZCKMIKOKHL-IPBVOBEMSA-N 462.859 5.526 30 40 JKEB CCOc1ccc(/N=C2/S[C@H](Cc3ccccc3OCc3ccccc3C#N)C(=O)N2CC)cc1 409149527 JCKMQOXLSMEVKL-UAEDJDKWSA-N 485.609 5.730 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)N1C(C)C 409199842 DQEOIRBRNYBJKI-YIUZENNJSA-N 470.507 5.384 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)c1 409214998 ZBJBKEOLMXLXHH-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CC[C@H](C)Oc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409288236 FEPBVGGPOVMVHT-KRWDZBQOSA-N 482.422 6.266 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2O)cc1C(C)C 409290380 SJINFUJPRHMVCG-UHFFFAOYSA-N 486.528 5.390 30 40 JKEB COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccccc1C#N 409332532 PZMROQNTRAFNCC-OYKKKHCWSA-N 472.591 5.860 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CC)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037875125 JIRNFVIHKNNVOO-RANWGYSASA-N 473.407 6.437 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(F)cc2)cc1OC 678693 AZSBGRYVEAOPMI-NIYFSFCBSA-N 479.548 5.156 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 708143 VDONTKQMPPHCMR-NEKDWFFYSA-N 467.540 5.931 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Cl)cc2)C[C@@H]3C(F)(F)F)cc1 867021 AEVNXVJJHKZGRN-HZPDHXFCSA-N 480.277 5.974 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1 2151513 FAKQSQYPJKVSNF-RUZDIDTESA-N 483.011 6.640 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1 2624545 XLXIBSHCNFQONX-UHFFFAOYSA-N 489.000 5.387 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Br)c(OCC)c(OCC)c2)N(c2ccccc2)C1=S 2799564 LRZFGOUCUJUWHC-XMHGGMMESA-N 487.419 5.407 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Oc3ccccc3)c2)cc1 4062201 DMUDWIOTLUACFS-UDNBHOFDSA-N 488.587 7.467 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 8438777 XQOSCPHVEBIVBK-VWLOTQADSA-N 486.955 5.651 30 40 JKEB C=CCc1ccccc1OCCn1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c2ccccc21 8450620 QAJJFBHILSKQIJ-APUKAWEPSA-N 497.624 5.724 30 40 JKEB C=CCn1c(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)nc(-c2ccccc2)c1-c1ccccc1 8857047 YRAKQONJQIKYPJ-UHFFFAOYSA-N 483.420 6.684 30 40 JKEB COC(=O)c1ccc([C@@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 8876238 YTTREEFUVOIAFT-NRFANRHFSA-N 473.569 5.130 30 40 JKEB biogenic Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9007816 FZJCMAKKBVKECJ-NRFANRHFSA-N 460.580 6.066 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2F)cc1 9088838 BFMNHOKUSSEDQN-OAQYLSRUSA-N 471.406 5.636 30 40 JKEB O=C1C(=Cc2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)c2ccccc21 9264247 WKCAFDVMAKYHDM-UHFFFAOYSA-N 485.970 7.927 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1CC 9720727 BOAQOLSVASRRHG-DCUFMXTRSA-N 465.453 5.718 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Cl)c1 9846468 APKKHGWDQPTWRU-OKPNVDCHSA-N 484.408 6.154 30 40 JKEB Cc1c(/C(CSc2ccc(Cl)cc2)=N/OCc2ccc(F)cc2Cl)sc2ncnn12 12338602 MUYPLNUNXGDPSC-NLRVBDNBSA-N 481.405 6.258 30 40 JKEB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N[C@](C)(C#N)C(C)C 12542474 QGJQXJYCNFWROC-XMMPIXPASA-N 453.011 5.648 30 40 JKEB COC(=O)[C@]1(C)C=C2C3=CC(=O)[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)CC1 12658322 PNXIHWXLABLWJD-YRVZTPSRSA-N 482.705 6.421 30 40 JKEB biogenic CC(C)(C)[C@H]1CCc2nc(SCCO[C@@H]3CCCCO3)c(C#N)c(-c3cccs3)c2C1 12855783 KOKGGPSAYSHQSL-HTAPYJJXSA-N 456.677 6.468 30 40 JKEB C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1 12893809 GQRWEINVOKWYOX-SFHVURJKSA-N 458.558 5.218 30 40 JKEB biogenic N#CC1(NC(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CCCCC1 13059162 SQKMQEWSGMWJEQ-UHFFFAOYSA-N 465.600 5.088 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2C)ccc1Cl 13095495 UWHPTUHRIKTDKQ-UHFFFAOYSA-N 489.424 6.244 30 40 JKEB CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859818 VXPHAPXKUVORRX-CQSZACIVSA-N 452.967 5.364 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 16044005 OEMPTZRCELRMOR-GDLZYMKVSA-N 497.547 6.813 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)ccc1O 16196046 AMFUFPWBOXLGEH-MZJWZYIUSA-N 488.887 6.288 30 40 JKEB Clc1cccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c1 16399059 LWHVDNTYLIRYIH-ONUIUJJFSA-N 465.989 5.212 30 40 JKEB Cc1cccc(C2CC(=O)C(=C3N(Cc4ccccc4)CCN3Cc3ccccc3)C(=O)C2)c1 20674378 UXGNCGBEYDGHMV-UHFFFAOYSA-N 450.582 5.240 30 40 JKEB CCOc1ccc(Oc2c(/C=N/Nc3ncnc4sc(C)c(C)c34)c(C)nn2-c2ccccc2)cc1 25422844 HPNXVYNFGMVLRO-FJEPWZHXSA-N 498.612 6.439 30 40 JKEB COc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)ccc1OS(=O)(=O)c1cc(C)ccc1C 25423570 HPLYLMYTZJVCLR-KKMKTNMSSA-N 496.614 5.147 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)cc2)c1 35656872 FBODJWVLMUCETM-LXIZZWGISA-N 458.539 5.506 30 40 JKEB COc1cc(/C=C/C(=O)c2c(C)nc3ccccc3c2-c2ccc(C)cc2)cc(OC)c1OC 69383100 UZPISTVQBWNLQM-NTCAYCPXSA-N 453.538 6.441 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)c3ccc(OC)c(Br)c3)c(C)c2s1 72228727 QYKQDSDALBHBHP-ROTLSHHCSA-N 475.412 6.134 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)cc1[N+](=O)[O-] 100102684 OYSHAHVTZNKXEY-LQKURTRISA-N 491.613 6.917 30 40 JKEB O=C1/C(=N\Nc2c(Cl)cc(Cl)cc2Cl)c2ccccc2N1Cc1ccc(Cl)c(Cl)c1 100327073 XSRFKMZSGNBVFK-DIBXZPPDSA-N 499.612 7.317 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)sc1C 101100213 XYNAHMWAOQXKFU-SELCWUDQSA-N 487.350 5.288 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Br)cc2)cc1 102874111 XUVPYXOBVVRCTI-MOBKVPTQSA-N 494.341 5.093 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C)SC1=Nc1ccccc1 260567711 MJNKZSDYCGOPGM-AIMMPNMZSA-N 461.631 5.959 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408592324 MEKVGOLLGBBOLQ-JVWAILMASA-N 491.500 5.760 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccccc1 408595968 YIKGKPOYBUXNNA-VULFUBBASA-N 483.908 5.215 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c2ccccc21 408631732 BIDAJMFNPVIGOX-CFRMEGHHSA-N 450.523 5.655 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2C)ccc1OCc1ccc(Cl)cc1Cl 408656816 MKUXCPUUOULHRS-MZJWZYIUSA-N 469.372 6.304 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1Br 408762758 QMKHGKPFDOWNFM-SXGWCWSVSA-N 496.224 5.729 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(-c4ccccc4)cc3)c2C)ccc1I 408771561 HXFHLJXULPMMFQ-OGLMXYFKSA-N 490.388 7.425 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cccn1-c1ccc(Br)cc1 408857753 WKBAODYAIYYVJS-MTJSOVHGSA-N 465.132 5.903 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1 408858749 PDKZRGCVWUHVSB-ODLFYWEKSA-N 454.891 5.198 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cccc(OC)c3OC)c(C#N)c2-c2ccc(OC)cc2)cc1 408918469 KWRRCPDKOSSETN-OCSSWDANSA-N 468.509 6.270 30 40 JKEB CCOc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1O 408918754 OPXHENVAQVDSKY-FTTVTTNZSA-N 499.386 5.951 30 40 JKEB CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 408932028 AWOLOOXYMWLRFH-VYYCAZPPSA-N 459.424 6.037 30 40 JKEB Clc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)ccc1OCc1ccccc1 408945199 WEHQFYQIIKUSKF-UNMGKNRASA-N 491.034 8.496 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Br)c(Sc2ccccc2)o1 408960709 HVJQDJUVRJQQKU-GZTJUZNOSA-N 475.364 6.224 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)ccc1OCC(C)C 408969568 QEAOGNKUFCZQBM-UXHLAJHPSA-N 490.669 7.453 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4ccc(Cl)c(Cl)c4)NC3=O)c3ccccc32)c1 408999074 JXRJHVNSACEZTM-MSXFZWOLSA-N 492.431 7.196 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(C3CCCCC3)c2C)C1=O 409001817 KVBZNMZZKOVQCB-JWGURIENSA-N 450.604 6.154 30 40 JKEB CCOc1cc(/C=N/c2cc(C)nn2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1 409023730 DOYQPSWCZQDBEI-OGLMXYFKSA-N 459.933 6.203 30 40 JKEB CC(C)COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409087038 FUEUMPLVXJRXCM-KWDSEZTQSA-N 492.685 7.208 30 40 JKEB Cc1cc(O)nc(Sc2ccc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)n1 409096860 GUQUGFBLTGRJDZ-VULFUBBASA-N 496.658 5.988 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 409142202 SDYXDWVWGHZRMB-QNKGDIEWSA-N 456.545 8.178 30 40 JKEB COc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409213770 VOZUXAUYMYURCM-ZMOGYAJESA-N 475.180 6.550 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(-c4ccccn4)c3C)cc12 409277282 AMFCDXQKEYJIJV-UHFFFAOYSA-N 489.535 5.503 30 40 JKEB Cc1cc(-n2cccc2C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1Cl 409277479 BYXPKJHDIXUBSY-UHFFFAOYSA-N 483.797 5.917 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409279164 HTFINBYFRUCWKI-UHFFFAOYSA-N 453.885 5.357 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC(C)C 409312386 LEIXIXRRMAIIBG-UHFFFAOYSA-N 492.801 5.443 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1OC 409335743 ZELYZEHSMCFMSG-PDGQHHTCSA-N 474.401 5.184 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531254920 NPOIZZCYXWGASV-AZRQGOPLSA-N 474.786 5.773 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(Br)c1 1531312346 UTNNYJINHVEKLV-LSFURLLWSA-N 499.590 5.115 30 40 JKEB O=C(COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1)Nc1cccc(F)c1 1531384099 UTWJAFPKMVDYQB-FDAWAROLSA-N 492.510 5.102 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC 812834 HZILJFBKWHGTBS-WXTAPIANSA-N 456.542 5.692 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(F)cc1 882716 ATKGBGXGJZBGSV-VWLOTQADSA-N 469.512 5.536 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1Br 1077449 MCRPYSHVTPXKKF-UZTOHYMASA-N 489.413 6.746 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccc(C)cc2)cc1 1409024 PXELCBLMZRZSRH-GTYOFVGBSA-N 494.591 6.069 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 1414774 GQHJRZKCQZGRJM-XMMPIXPASA-N 474.919 5.781 30 40 JKEB CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 1438201 SCPMDXUGAGCOIG-WRONEBCDSA-N 470.569 6.082 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1c(C)cccc1C 2073615 WKUGQXVRLCPAQR-BLWDFXSTSA-N 491.012 7.111 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c1C 2619951 LCGFGZPNCFUWLX-FQEVSTJZSA-N 471.026 5.357 30 40 JKEB O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 8425968 HTYLLRXUMGOQFV-BILAHCLKSA-N 480.822 8.369 30 40 JKEB Cc1cc(C)c(C#N)c(SCC(=O)N2N=C3c4ccccc4CC[C@H]3[C@H]2c2ccc(F)cc2)n1 8450692 ZCFNOLRWMIGGPN-ATIYNZHBSA-N 470.573 5.352 30 40 JKEB Clc1ccccc1CN/N=C/c1c(OCc2cccc3ccccc23)ccc2ccccc12 8811988 PTDHZWCJAUSUHW-BIZUNTBRSA-N 450.969 7.349 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Br)cc1)c1ccco1 8816841 IPXUSQQGBGNBNZ-GOSISDBHSA-N 499.317 5.574 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9007726 HMRKEINIJIHADT-JOCHJYFZSA-N 485.521 5.604 30 40 JKEB C=CCn1cc(OC(=O)c2ccc(F)cc2)c2c1nc(-c1ccc(F)cc1)n1c3ccccc3nc21 9308991 MDDRBJKYGAMTJG-UHFFFAOYSA-N 480.474 6.188 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)ccc1OCc1ccccc1 9334119 XKOWNHNDILLRBX-VWLOTQADSA-N 490.625 5.166 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccccc4C)c3C)C2=O)c2cc(OC)ccc21 9421939 QIRQXTFIKMAPQW-MZJWZYIUSA-N 453.538 6.482 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccc(C)o3)cc2)c1 9462274 UCIMPWZLTMHIDN-MHZLTWQESA-N 494.547 5.649 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)S2)cc1C 9659609 WIGJDRNEBFJREI-HMAPJEAMSA-N 451.016 7.000 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 9659793 ASKJNGDXQWJDMC-FWUCURJTSA-N 499.054 7.821 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1 9720495 VXVQRXYDDIAJSL-UHFFFAOYSA-N 458.510 5.433 30 40 JKEB COc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1O 12418312 LCNXPCMXHUBRTF-VDJWSQCXSA-N 481.371 5.972 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)Cc1cccs1)c1ccccc1N2 12652463 COMVISFDKXTOIF-SOKVYYICSA-N 470.550 6.077 30 40 JKEB C=CCn1c(SCC(=O)N(CC)Cc2ccc(Cl)s2)nc2sc(C)c(C)c2c1=O 12807660 XRRZCLIOWXEERQ-UHFFFAOYSA-N 468.069 5.117 30 40 JKEB O=C(/C=C/c1cc(Br)c(O)c(Br)c1)c1cccc(C(F)(F)F)c1 13526587 IYRCIQLLEBLKJH-SNAWJCMRSA-N 450.048 5.832 30 40 JKEB CCOc1ccccc1/C=C1/S/C(=N\c2ccc(OC)cc2)N(CCc2c[nH]c3ccccc23)C1=O 13881049 ANRDFHZMGCEXKX-NWNLVCTKSA-N 497.620 6.422 30 40 JKEB Cc1ccc[n+](/C(C(=O)c2ccc(OC(F)F)cc2)=C(\S)Nc2cccc(C(F)(F)F)c2)c1 14356696 HHTAKPYLNMGYQD-UHFFFAOYSA-O 481.466 5.954 30 40 JKEB COc1cccc(/N=c2\scc(-c3cccc(Br)c3)n2/N=C/c2ccncc2)c1 15981999 YGAKLSODQHDMAZ-IRESZABISA-N 465.376 5.497 30 40 JKEB Cc1ccc(/N=C2\SCCCN2C(=O)c2cc(-c3cccs3)nc3ccccc23)cc1Cl 16044577 NSYLPRWPHNIPBI-RFBIWTDZSA-N 478.042 7.192 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1Br 17150216 YNPYVAMAWRULSZ-IVTNFPRSSA-N 461.381 5.098 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 18059686 QLNYWWUDPQAXBD-HSZRJFAPSA-N 469.412 6.545 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 19892358 DVVNTCYYPQKXNA-PPHZAIPVSA-N 493.575 5.548 30 40 JKEB Cc1cc(C)cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1 20345339 IDQKPQQYXWTSHI-NDEPHWFRSA-N 469.585 6.152 30 40 JKEB C=CCn1c(SCc2nc(-c3ccco3)no2)nc2scc(-c3cccs3)c2c1=O 32754385 HAWQYVTVQCYALD-UHFFFAOYSA-N 454.558 5.308 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(C)cc4)NC3=O)c2C)cc1 32916781 LBZAGURVYFRUPP-HZHRSRAPSA-N 459.571 5.471 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)n2)cc1 59386946 BEENVJMKZGOGPN-OKCVXOCRSA-N 484.024 7.950 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)cc1 83309942 IVRWCOAXQGCZHU-NHDPSOOVSA-N 456.398 6.601 30 40 JKEB Cc1ccc(C(=O)C2=C(Nc3ccccc3)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccccc2Cl)cc1 95101375 YXMWATWPMBFKBT-NDEPHWFRSA-N 494.978 6.691 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F 97951315 JDOOHXVOVRXWPH-SANMLTNESA-N 459.646 7.591 30 40 JKEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102528229 BWRAWQVMGJSGAV-NHFXJNLRSA-N 496.541 5.140 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1 102547057 YBYQUQGOLHBMKV-NHFXJNLRSA-N 489.578 5.358 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 102566176 CAMHAXWTGUFIHJ-AYWGPLOBSA-N 463.917 5.292 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@@H]3c3cccs3)sc2c1 102702729 SUBLYHJHJQVLLX-MRJHHRETSA-N 492.578 5.310 30 40 JKEB CCCCCCCCCCCCCCN1CCCN(CCCCCCCCCCCCCC)CC1 104181664 VXLHRBBQZWKIKB-UHFFFAOYSA-N 492.921 10.396 30 40 JKEB CC(C)CCCC[C@@H]1CCC[C@H]2C/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](CC(=O)O)C[C@@H]21 104251149 VEQKPFLHRUZVGD-QJVSEPQVSA-N 488.585 6.405 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(C#N)cc1 104378962 XBMUXJSFCWKETM-BGABXYSRSA-N 456.744 7.618 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)ccc1O 108271695 DMBLRFCDFRPKJO-XRKKSIEBSA-N 485.392 6.906 30 40 JKEB C[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1c(F)c(F)cc(F)c1F 215722148 YQJXGVVHEVYPKK-PCMXRQBPSA-N 467.875 6.161 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1cccc(F)c1 408739086 SVBJQVQSBCPJIG-CFRMEGHHSA-N 496.991 6.657 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408741343 PFQAHRPOFSGFDT-DHRITJCHSA-N 478.486 5.866 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1C#N 408783595 NIQGQUUZNXMFOR-USDTVRPUSA-N 481.621 6.028 30 40 JKEB CCOC(=O)Cn1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c2ccccc21 408796257 AALQQYXFSWLFEK-MWLSYYOVSA-N 491.657 5.958 30 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CC1CCN(C(=O)Cn2cc(C=C3C(=O)c4ccccc4C3=O)c3cc(Br)ccc32)CC1 409134682 PFIGSZIVFGPLSN-UHFFFAOYSA-N 491.385 5.125 30 40 JKEB Cc1cc(C)nc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)n1 409149796 RBYWUFOGQUAZOU-PASSITCSSA-N 450.633 6.672 30 40 JKEB CC(C)c1ccccc1/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1 409188180 XFJSLZIKRSAJCP-VULFUBBASA-N 487.235 7.665 30 40 JKEB Cc1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccccc2)cc1 409207859 BLRGJZKFGVYPNW-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB O=C(O)c1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccccc2)cc1 409211483 NVLKJATWIMVLBZ-WYMPLXKRSA-N 489.163 6.239 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1ccccc1F 409218371 URTIQGRPDRCDGT-DHRITJCHSA-N 475.301 6.077 30 40 JKEB Cc1ccc(C)c(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1 409253357 AZPOBGXZMHKGID-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C#N)cc3)c(OC)c2)SC1=S 409334822 XSXUVMSJBXIFRN-ZDLGFXPLSA-N 489.416 5.129 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccn1-c1cccc([N+](=O)[O-])c1 1531169791 HFLBSKDGSLAYCJ-QFEZKATASA-N 494.349 5.038 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)Nc2ccccc2)c1 665646 NPTRHDLMGJUAIJ-UHFFFAOYSA-N 499.607 6.104 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(N2CCOCC2)cc1 989550 GCVCDMCSKKOQSO-YZSQISJMSA-N 451.364 5.333 30 40 JKEB C=C(Br)CSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@@H](C(C)C)C4 1245741 HXJVFVIXNPSWFR-LLVKDONJSA-N 471.471 5.159 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1Cl 1308234 MNFIKODFDLQVFW-JOCHJYFZSA-N 481.976 5.409 30 40 JKEB C=C(C)CSc1nc2c(c(=O)n1Cc1ccccc1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2 2294170 DAWIZFWLDYKOKF-SSEXGKCCSA-N 470.682 7.021 30 40 JKEB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2416291 RHXYBKSIWJJQEO-UVHMKAGCSA-N 496.379 5.189 30 40 JKEB Cc1cc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC#N)nc32)ccc1Cl 3026655 QOPLXNFNZDYEIT-UHFFFAOYSA-N 474.995 5.684 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 3066613 ZNQNAMBXFQNHOJ-WSDLNYQXSA-N 469.238 5.758 30 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C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(Cc1ccccc1)C(C)(C)C 12655629 YHLLVDOXPKOEQY-UHFFFAOYSA-N 478.662 5.525 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)c(C)c1 13551709 GOHHLWMKZMZIGR-JOCHJYFZSA-N 483.351 5.484 30 40 JKEB CCc1ccc(N2C(=O)C[C@H](c3cc(OC)c(OC)cc3OC)C3=C2CC(C)(C)CC3=O)cc1 13567838 WIWUUVMHVGUQLA-HXUWFJFHSA-N 463.574 5.439 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2C#N)C1 14279073 KMZACIHCGPYZLX-HNNXBMFYSA-N 483.431 7.046 30 40 JKEB CCOc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 15133557 SAFUDTIVEMFAPO-NFGYZZJHSA-N 498.582 6.039 30 40 JKEB CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1 16139088 FJSIJMXPEBUBAN-AFUMVMLFSA-N 482.403 5.329 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F 16161401 WHLMWQFFDFSCRK-PCLIKHOPSA-N 476.573 6.257 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)[C@@H]2c1ccc(F)cc1 16577605 KRHRIMSUDVUKJX-GDLZYMKVSA-N 483.587 5.759 30 40 JKEB COc1ccc(Cl)cc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 16577973 ZUDNTPKUZUMTOP-LJAQVGFWSA-N 483.995 8.071 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)(C)C)cc1 18254422 HLUQFNQIILJZMV-GDLZYMKVSA-N 472.673 7.707 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\[C@H](C)c1ccccc1 28615358 CFCDKBFBYHALSA-ODISHMLISA-N 472.079 6.934 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(C(F)(F)F)c1 32611903 WYQSQCBFDVMDGU-UHFFFAOYSA-N 497.340 5.643 30 40 JKEB C/C(=N\OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1C(=O)O)c1cccs1 33622873 MVGORXFMHFREQW-OEAKJJBVSA-N 473.348 5.776 30 40 JKEB CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2cc(Cl)ccc2Cl)o1 36611438 BAHLQVHRHBRNJB-LIMNOBDPSA-N 465.284 5.770 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)c(Cl)ccc2s1 72230171 PHLYEHOKXPPSTP-OGLMXYFKSA-N 484.069 6.233 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)cc1C 83309738 LTMPKYRQFCGEQP-XKZIYDEJSA-N 480.431 6.365 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)cc1 98001474 PQZGUYBOOAAAHV-UHFFFAOYSA-N 486.700 8.550 30 40 JKEB CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 100611981 SGYJSKNZLWYOIF-HNNXBMFYSA-N 459.270 5.799 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Cl)cc(Br)c4O)cc3)nc2c1 100953483 AWXCUMAFADKZCQ-ZFBNKNOKSA-N 483.793 7.880 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1 101604829 ZPHAICVFCDDZKO-XKJRVUDJSA-N 465.302 7.031 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(Br)c(O)c(Br)c2)sc2c1CCCC2 102784920 OSKKDVXTIOWJAP-NKVSQWTQSA-N 487.213 5.785 30 40 JKEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102928422 FQFMTZPQVIUQTR-HUPAGYGUSA-N 493.600 5.037 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCc1ccc(C)cc1 110717631 CXOUPFPMPSQDGP-OEXTVKITSA-N 488.565 5.515 30 40 JKEB CCOc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)o1 408528269 VGPPPUMBYNNPIC-OAHLLOKOSA-N 496.658 5.950 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)S2)cc1 408534619 VSRQITNLPFELGC-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1 408669944 WKBAUEKMZAXTPQ-UHFFFAOYSA-N 457.571 5.638 30 40 JKEB CCn1c(N/N=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)nc2ccccc21 408692621 QWHYIJGZPDORCH-RDRPBHBLSA-N 450.542 6.243 30 40 JKEB CCOC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(I)cc3)c2C)c1 408772852 ILGSBLSQGGQWRS-OYKKKHCWSA-N 472.326 5.626 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1cccc2ccccc12 408818060 OVBMKXFVYQASEW-HMAPJEAMSA-N 494.410 6.576 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)ccc1OCc1ccccc1C#N 408909021 BNPKMMDLPGUBFR-CACIESLVSA-N 497.620 6.332 30 40 JKEB COc1cccc2c(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c(-c3ccccc3)[nH]c12 409088910 LBPDPRMYENQLOT-LVGRRZFUSA-N 467.638 7.678 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc2ccccc2c1 409136755 ZGNSIHHJRMDOLI-AREMUKBSSA-N 499.563 5.282 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409154994 HZULYMFLPYNDQJ-UDWIEESQSA-N 454.935 5.412 30 40 JKEB COC(=O)c1ccc(Cl)cc1-c1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)o1 409193401 JVDFUROIGVZCFE-XOUCVQQTSA-N 481.017 7.221 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1 409211964 LAKPCBSUVBPOJJ-MUFRIFMGSA-N 450.365 7.875 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409214069 XPAXPZSGAJUWDA-VULFUBBASA-N 478.397 6.527 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCCCC2)cc1F 409289146 LANOIBDXWARDHP-UHFFFAOYSA-N 466.516 5.821 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1C1CCCC1 409290273 KTARLCMALJVHKJ-UHFFFAOYSA-N 484.987 6.879 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(N(C)C)cc2)c1C 409293346 XWUYOFCEPNZHPH-UHFFFAOYSA-N 492.421 5.077 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409294296 ODTIVNGKYCNCPU-UHFFFAOYSA-N 496.479 5.174 30 40 JKEB Cc1ccccc1-n1cccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409311235 YVSFYAHJUIBULY-UHFFFAOYSA-N 489.417 6.188 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)ccc1OCc1ccccc1 409333911 FVNLRXZEKYMEGG-VLUODGHRSA-N 465.600 5.496 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3c(OCc4ccccc4)ccc4ccccc34)C2=O)s1 409336514 OPTKISCNUFCVKX-OOLVYUJRSA-N 471.607 6.251 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1 409354796 ABGGOXFSYNPFKE-UHFFFAOYSA-N 467.809 5.647 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)NCCc1ccccc1 409364384 WRNNPKWQZWRGIB-UHFFFAOYSA-N 473.067 5.002 30 40 JKEB CC(C)CCN(C(=O)OC(C)(C)C)C12CCC(C=O)(CC1)C[C@H]2c1ccc(C(F)(F)F)cc1 575362703 OEXWPNVCXPUNGT-ANYOXOOPSA-N 467.572 6.974 30 40 JKEB CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)cc1 674113 NTEYRRIXJBGVKD-ZMOGYAJESA-N 465.358 5.649 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(F)cc1 797857 MXDYEQADULLLGW-DEOSSOPVSA-N 455.485 5.146 30 40 JKEB Cc1ccc(S(=O)(=O)C(C#N)(Cc2c[nH]c3ccccc23)Cc2c[nH]c3ccccc23)cc1 1582526 INKUZADAROQRNL-UHFFFAOYSA-N 453.567 5.479 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)c1 2383032 TYPMCLXTPLUTHC-IPPBACCNSA-N 452.493 5.057 30 40 JKEB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2406841 JEXVSDNZLFAPHM-UVHMKAGCSA-N 496.379 5.189 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1 2427637 ZVVGVKLIIINLLA-JOCHJYFZSA-N 466.541 5.276 30 40 JKEB COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 2660810 KHQYKGZHGYRWRA-UHFFFAOYSA-N 481.581 5.253 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C/c4cc(Cl)cc(I)c4O)cc3)oc2c1 3049985 STIDVYZPYFTTOY-BHGWPJFGSA-N 488.712 6.517 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(C)cc1 4047776 DWZMJZAWSIPDOF-BHGWPJFGSA-N 471.311 5.094 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820799 YODLZEBQUJRFKZ-NHDPSOOVSA-N 489.811 7.117 30 40 JKEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 9312636 DGMHUNDHRAZDEN-BCHFMIIMSA-N 493.600 5.194 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Br)c3)ccc2O1 9331790 GLSDZWJNAITYHF-CWTRNNRKSA-N 497.370 5.012 30 40 JKEB CC[N+](CC)(CCC/C(=N/O)C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1Cl 9335125 FNLMVSHBXJWCCA-IKPAITLHSA-O 466.045 6.243 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 9354367 AWQFDPGLUZXWCE-FYSMJZIKSA-N 459.929 5.442 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2Cl)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 9420477 UQINHBAFDQBKSG-UKWGHVSLSA-N 465.285 5.516 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 9994365 CQDSKJOGCLVRII-HHHXNRCGSA-N 484.596 6.081 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 12879644 XUDTWJGGQFHXCR-UWPNFEPOSA-N 484.765 7.568 30 40 JKEB biogenic COc1cc(OC)c([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567823 SWFASERGKWOLFY-SFHVURJKSA-N 453.510 5.015 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 14134230 SUQPTVZSTKIYBL-UHFFFAOYSA-N 495.605 5.422 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccccc1Cl 15930377 WIDYKAZENSHGIT-AREMUKBSSA-N 488.056 7.353 30 40 JKEB CCOc1cc(C(=O)N2/C(=N/c3ccccc3C)SCc3ccccc32)cc(OCC)c1OCC 16045004 WSYQTHUMNZBODY-ZIADKAODSA-N 490.625 6.772 30 40 JKEB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(/C=N/c3ccc(O)c(-c4nc5ccccc5o4)c3)o2)c1 16189936 GKTJMLGDHDTOEK-WKULSOCRSA-N 496.475 5.784 30 40 JKEB CC(C)(C)c1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc1 21799577 ALCZMBVMGDEKGH-AWNIVKPZSA-N 474.992 5.630 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S 26967886 KFTMRBFICZAWAI-LZRUTDMSSA-N 468.427 5.570 30 40 JKEB O=C(Nc1sc(N/N=C/c2ccccc2F)nc1-c1ccccc1)c1ccc(Cl)cc1 27016207 GFIYNVPHBKZMGP-VULFUBBASA-N 450.926 6.301 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@H]12 27519691 LMUBYGYMRZCQLI-XJQFLJIHSA-N 483.527 5.852 30 40 JKEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 34857190 CPMATKLNUCDMGV-SYYKKAFVSA-N 451.588 5.870 30 40 JKEB CCOc1cc(/C=C2\C(=O)N(c3ccc(C#N)cc3)N=C2C)ccc1OCC(=O)Nc1cccc(C)c1 36612612 LRGRDGUZKIYSTE-MYYYXRDXSA-N 494.551 5.089 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)o1 39563661 NYFCDQGFWJCTRW-LSHDLFTRSA-N 472.686 5.660 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C(=O)N1CC 59104522 JHFLLPCFCXLGLW-VDJWSQCXSA-N 489.981 5.538 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1ccccc1C#N 59105906 UOWVEGWLFDBOOZ-WSDLNYQXSA-N 493.947 5.830 30 40 JKEB O=C(O)c1ccc(Cl)c(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c1 59248746 FYOFLFVXNBMKPT-LSFURLLWSA-N 471.159 6.949 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)Nc1ccccc1[N+](=O)[O-] 59474790 KGDUDPMYBAOZFC-WYMPLXKRSA-N 466.519 5.825 30 40 JKEB CCCCCCCCCCCCCCCCCCN(C)C(=O)c1ccc2ccccc2c1O 59662823 HKEWSFCTVAPRHM-UHFFFAOYSA-N 453.711 8.879 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3ccc(Cl)cc3Cl)c(C)c2s1 72228835 IHTLRPXMISDTQI-ZRGSRPPYSA-N 465.406 6.435 30 40 JKEB C=COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95676763 PQEMXLVPFPSANM-UHFFFAOYSA-N 490.109 5.683 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 100516697 RGLRUKMWQYTQEV-BLEOTABNSA-N 497.532 6.672 30 40 JKEB O=C1c2ccccc2/C(=N\N=C\C=C\c2ccccc2)[C@H]1C(=O)C(c1ccccc1)c1ccccc1 100718694 GIPVKEYSNVZEHD-DPLWVXDNSA-N 468.556 6.389 30 40 JKEB CCCCCCCCOc1ccc(-c2nc3ccccc3[nH]2)c(OCCCCCCCC)c1 100933936 RRGRNXBTERNEPD-UHFFFAOYSA-N 450.667 8.709 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 101029374 AMSDIXVBVLAQKN-XLNRJJMWSA-N 460.064 7.485 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC 102688948 IWKZFLZELHBTNM-CUBQBAPOSA-N 490.987 6.554 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 102733426 XECCXHXEANFQBK-LFVOPCPISA-N 467.978 5.424 30 40 JKEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1OC 103583374 PDZVCVFVCSCMMV-PKAZHMFMSA-N 450.604 5.461 30 40 JKEB Cc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(C)n1-c1ccccc1 408589568 LXYSWRBHCMWUNP-XAOGQPDYSA-N 471.560 5.320 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c1 408657219 GYCHDVJFRPPCLT-UHFFFAOYSA-N 487.040 6.995 30 40 JKEB Cc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1ccc(Cl)cc1 408772360 KYBWJQPUXUHWNT-JVWAILMASA-N 461.974 7.558 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 408842169 NDPWDMQULDGTCI-VWLOTQADSA-N 496.519 5.305 30 40 JKEB O=C1/C(=C\c2cccc(Cl)c2Cl)S/C(=N\c2ccccc2)N1CCc1ccccc1 408907429 NMUIMZDZXYEUGV-LKVVDWPTSA-N 453.394 6.840 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccc(N2CCCCC2)cc1 408928614 FMDQZACJSFYIFG-KTZYNWJXSA-N 492.044 7.214 30 40 JKEB COC(=O)COc1c(Cl)cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1Br 408930938 FCFUQJNSXDHVHK-NYAPKIOYSA-N 465.653 5.119 30 40 JKEB C=CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1OC 408969957 XTDXAGXBPPNSHG-VUTHCHCSSA-N 474.626 6.983 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1 409041948 LKRVQTSSNTWCKU-LYOXXKGGSA-N 484.555 5.492 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1 409077870 AQRRLSQNIQXUTC-ODLFYWEKSA-N 458.728 6.570 30 40 JKEB CCOc1cc(OCC)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409168428 RFGLIYINXWGKCO-KEBDBYFISA-N 487.375 5.355 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c1 409203596 YZHVKDRECJSVPO-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(N2CCCC2)cc1 409293932 KDCUWHMPLAAWCQ-UHFFFAOYSA-N 462.475 5.565 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(Cl)s1 409294993 QARLTBNXQJTREY-UHFFFAOYSA-N 484.762 6.169 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OC 409301715 BYMTVUFRHCIQND-UHFFFAOYSA-N 473.916 5.753 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409351695 ACMNTIOUVCQFCN-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 409404679 LRBKXUKYLKHFGR-WZBLMQSHSA-N 475.759 5.367 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1 409405844 WBCXESAFWYCQMB-UHFFFAOYSA-N 476.492 5.433 30 40 JKEB C=C(CC[C@H](O)C(C)(C)OC)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2332242319 AYXYXPOOWULLBO-DZOILTQESA-N 474.770 7.155 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 707380 QNFZLXMQWXDJRV-OBBBYGQCSA-N 495.884 5.283 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Br)cc(OCC)c2O)sc2c1CCCC2 1955303 QTYJMGWTLHPPDZ-SSDVNMTOSA-N 452.370 5.421 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3Cl)nc2c1 2186549 HJYWCTYMOZLAMC-KIBLKLHPSA-N 476.157 7.329 30 40 JKEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1 4019629 DRWORYJWODYSPZ-JOCHJYFZSA-N 496.350 5.605 30 40 JKEB CCOc1ccc2cc(/C=C/C(=O)c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)c(=O)[nH]c2c1 6197056 DXKOAUJWKBVEIU-UKTHLTGXSA-N 496.950 5.985 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)cc1 6245206 KKCWFZYMRBYGAW-LJQANCHMSA-N 484.024 7.368 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3c(C)cccc3C)n2)cc1 6245767 UYZLFTXQPWELHK-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 6246169 JZGOPACOBSCKLW-IBGZPJMESA-N 494.576 6.623 30 40 JKEB Clc1ccc(Cl)c(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)c1 8695526 SXAHTKAMZMYUSV-JFLMPSFJSA-N 494.386 6.228 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 8952387 RMIVRCBSQPCSCQ-BSMXFTQLSA-N 484.721 6.501 30 40 JKEB biogenic C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 9033902 XNZIMRUZBOZIBC-SLDSERKVSA-N 470.738 7.178 30 40 JKEB biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2Cl)cc1 9042445 JYTLXTUVOOSTOV-NRFANRHFSA-N 495.387 6.694 30 40 JKEB Cc1cc(C(=O)/C(=C(/S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1Cc1ccccc1Cl 9630625 PLLXDRGERZSZFO-UHFFFAOYSA-O 493.027 6.284 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 12569942 NPWGFRFBAKBNPX-CCVNUDIWSA-N 481.434 5.921 30 40 JKEB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nnc1-c1cccnc1 13146320 SAHFJVFJHAJFQY-LPHOPBHVSA-N 472.574 5.440 30 40 JKEB COCc1cc(C)nc(N/N=C\c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c1C#N 13286036 MZEMBXZPYLNAFH-MUXKCCDJSA-N 468.517 5.074 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccc(Cl)c(Cl)c1)OCCCO4 13576711 BVNHLZKEJUBTIB-LJQANCHMSA-N 496.434 6.794 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(NC(C)=O)cc1 30738670 MEEICVYZZMTEHB-NPGCFZLRSA-N 466.632 5.809 30 40 JKEB CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49625218 WIFVTNOYEPQATM-QDEBQFNMSA-N 483.616 5.153 30 40 JKEB COc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 59500688 PPJMCXMDOZOKAE-LGJNPRDNSA-N 456.350 7.187 30 40 JKEB CCCCCCCCCCCCCCCC(=O)ON1C(=S)N[C@@](C)(c2ccccc2)C1=S 73409663 KRRGUCFOEOGFPW-SANMLTNESA-N 476.752 7.359 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 101287215 APBGUNIWWVINKH-CZNAVJSXSA-N 499.611 5.257 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 101294170 PLMYKNHIFPIPSS-YREDKMEYSA-N 495.575 5.239 30 40 JKEB C#CCOc1c(Br)cc(CNc2ccc(Cl)cc2Cl)cc1Br 408613058 XDBOHENFJXZYCI-UHFFFAOYSA-N 463.984 6.143 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)cc(Br)c1OCc1ccccc1 408692790 VMSMMPNVARMDFV-JVWAILMASA-N 493.405 6.242 30 40 JKEB N#Cc1c(/N=C/c2cccc([N+](=O)[O-])c2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 408719012 FUTQOCSJTLTIMO-KVSWJAHQSA-N 481.420 5.601 30 40 JKEB Cc1c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 408774066 OCMULJVBUDNHFI-ZVHZXABRSA-N 494.938 5.190 30 40 JKEB CC[C@H](C)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 408779306 UWAWTVZXVOPUQR-JZCUADNKSA-N 456.371 6.963 30 40 JKEB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccc(OCc4ccccc4)cc3)o2)cc1 408783953 QYVQRZNTOSGTOZ-WPWMEQJKSA-N 460.555 5.396 30 40 JKEB CCOc1ccc2ccc(OCC)c([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)c3ccccc34)c2c1 408795818 WGYDAONUCYEHCL-VWLOTQADSA-N 469.537 5.379 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cn(Cc3ccc(F)cc3)c3ccccc13)Nc1ccc3ccccc3c12 408818013 XPVFWVGKMWZZNV-JGCGQSQUSA-N 472.563 7.655 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)N2CC(C)C)cc1 408915167 XBZVUQDWHXKZTN-WRIATZMJSA-N 461.543 6.423 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc1OCC 408928813 KJOVETZQUYFWOR-SPENCLSHSA-N 479.646 6.098 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)S/C1=N/c1ccccc1 408929279 UOBXRAADXLMIJG-SGXAETBLSA-N 497.414 6.350 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 409002732 PKILOZWDBKYHDV-PGMHBOJBSA-N 479.642 6.531 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(Cl)c(Cl)c1 409063802 NJGSPIDLSIYMRS-VPUKRXIYSA-N 484.305 6.831 30 40 JKEB CSc1cccc(/N=C2/S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)N2C)c1 409167646 JBCFPWMMYXCNRI-XDDJCLIKSA-N 465.556 6.119 30 40 JKEB COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409174880 VADYZDRISZDDPL-LZYBPNLTSA-N 463.740 5.219 30 40 JKEB O=[N+]([O-])c1ccc(Oc2ccccc2/C=N/c2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 409210130 IKWXEPZIDBCQFG-YZSQISJMSA-N 455.426 6.838 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)S2)cc1 409232611 AJNFQEZFPCNOEV-PCLIKHOPSA-N 471.557 6.119 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 409254031 WFIGHVYBMLJFRC-UHFFFAOYSA-N 490.987 5.367 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1OC 409286349 PTQVPMBWTNZARK-KRWDZBQOSA-N 495.501 6.150 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(-c2ccc(Br)cc2F)o1 409290118 QWSQALKPTQAPSQ-UHFFFAOYSA-N 494.364 6.488 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)O)c2ccccc12 409317725 RXTMARULSVTDAM-LSDHHAIUSA-N 495.377 5.155 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1 409406599 RFAWDGMUAJBYAD-UHFFFAOYSA-N 475.426 6.104 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)cs1 1531197177 AOIHEFNRJLWQCN-ZBKNUEDVSA-N 469.202 5.163 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC(C)C 1531309911 NGIMRLNGRBRMEW-REMUQMNCSA-N 487.354 5.250 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2)o1 1531317404 IAJHBIFLMXRKNF-MFKUBSTISA-N 450.336 5.644 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(OC)cc2)O[C@H]1c1cccc(C(=O)O)c1 2037879673 KQEHYRQMPHTDJQ-NFGXINMFSA-N 462.973 7.226 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 720544 GIRPQDHFVCPOHR-WNSKOXEYSA-N 456.489 6.626 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 781293 PGLJDOIQSCETFN-XDHUDOTRSA-N 451.563 5.735 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O 1438095 FGSYIARSMXGJTE-WGDIFIGCSA-N 460.961 6.424 30 40 JKEB CCOc1ccc(/N=C2\S/C(=C3/C(=O)Nc4ccccc43)C(=O)N2c2ccc(OCC)cc2)cc1 1750636 BOIWRYIPLXMXLI-GSZZBIGJSA-N 485.565 5.615 30 40 JKEB CCOc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccccc2)cc1OCC 1780559 LQHSDWRGLUSKOT-OVVQPSECSA-N 458.587 5.917 30 40 JKEB Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(Cl)c3)N(C)C2=S)cc1C 2178548 LQESBVRQXRKKHY-OYKKKHCWSA-N 488.012 6.012 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccncc1 2384051 UKPBUKBYOBONSV-UHFFFAOYSA-N 487.429 5.295 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c(OC)c1OC 2429300 NRZRRQCNKTYFNY-JJFYIABZSA-N 487.335 6.214 30 40 JKEB CN(C)c1ccc(/C=C/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 3015174 DICURMDWJYVPMT-DQXNPDQUSA-N 450.550 5.536 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(I)s3)c2C#N)C1 3117161 PWSSHVCEKXFKFT-OHBSIKEHSA-N 454.402 6.187 30 40 JKEB Oc1ccc2ccccc2c1/C=N\N=c1/[nH][nH]/c(=N/N=C\c2c(O)ccc3ccccc23)c2ccccc12 4946384 OPZYCVOEPLMKQK-KUUUIRGPSA-N 498.546 5.083 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCc3ccccc3Cl)n2)cc1 6157049 XWAAXOSFCGXLBS-UHFFFAOYSA-N 477.416 7.895 30 40 JKEB Cc1cc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)c([N+](=O)[O-])cc1C 8403515 GBSYTXIWEUXAKF-PMERELPUSA-N 492.575 7.934 30 40 JKEB CN(C)/C=N/C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n1Cc1ccc([N+](=O)[O-])cc1 8781996 KUNZWPUTWVNESI-JVWAILMASA-N 460.921 5.648 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)cc1 9041481 AMKDREAEXNFNRE-OAQYLSRUSA-N 460.486 5.227 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccs3)sc2c1 9190629 NXQYQCSQDJFHOU-NRFANRHFSA-N 490.562 5.220 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 9194276 XPNKTTYHSSITRS-SFPGMMJFSA-N 499.394 5.502 30 40 JKEB Clc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(Cl)c1 9330651 MUDLRXHIQNJNMN-KBKYJPHKSA-N 462.167 7.356 30 40 JKEB C=CCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1nc(-c2ccccc2)cs1 9463147 GHLCBOJLYXWPEM-UHFFFAOYSA-N 474.615 5.110 30 40 JKEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OC/C=C/c3ccccc3)ccc21 9482121 RXEISOCHCMLQLL-UVSJPBNCSA-N 491.337 6.024 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1[C@H]1COc2ccccc2O1 9713469 YAELSJHFFHQUOV-HRAATJIYSA-N 460.559 5.130 30 40 JKEB O=C1/C(=C\c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)Oc2ccccc21 11615318 SJSXTEUBZXVCLW-OOIVEFLKSA-N 470.160 6.612 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 13551639 SFSPNWUXLIZMDJ-DEOSSOPVSA-N 485.024 5.357 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)c1 16671699 IDBBOAOPSMZBJD-UXTBUNMHSA-N 473.576 7.223 30 40 JKEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2c(C)nc3c(C)cccn23)cc1F 16734553 UIWFNLPKQCKYNO-BUHFOSPRSA-N 450.517 6.147 30 40 JKEB C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nn(CC(=O)Nc2cccc(C)c2)c1=S 16769648 OBTCEFFISDABPO-UHFFFAOYSA-N 462.406 5.466 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1c(O)nc(SCc3ccccc3Cl)nc1N2 17177749 YXXHYSGDHMEANE-LJQANCHMSA-N 467.953 5.832 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1 19832044 CXWLQMNZOKULBE-IXCJQBJRSA-N 489.571 6.256 30 40 JKEB Cc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccccc1Br 19841751 VBGFCFKCNSZFGS-UHFFFAOYSA-N 468.420 6.183 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1 33654150 WJIPFNJMHRCCLA-ZMFRSBBQSA-N 487.781 5.979 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cc2cc(Br)ccc2o1 34695249 VGHWMPHKOPCRAA-UHFFFAOYSA-N 460.784 6.586 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl 35076934 YDORIVFHIORFGU-UHFFFAOYSA-N 476.400 5.764 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3ccc(O)cc3)c2c1 35164121 UCIUHPAMCWSSLK-LQCSZWMHSA-N 494.547 5.103 30 40 JKEB N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1 36748068 DZTWAVAMYSCZES-UHFFFAOYSA-N 481.484 5.063 30 40 JKEB CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](O)c1ccccc1 51943756 OFBANDBMHLEMFA-PXJZQJOASA-N 474.730 6.018 30 40 JKEB in-vitro Cc1cc(N/C=C/C(=O)[C@H](C)Oc2ccc(-c3ccccc3)c(F)c2)ccc1Br 100096479 JKZAJIHPNYOMMY-UJGDBWEASA-N 454.339 6.526 30 40 JKEB CCCCCCCCCCCN(CCCCCCCCCCC)C[C@H](O)c1ccc(Cl)cc1 100351284 UXJFFLUATDSNCQ-PMERELPUSA-N 480.221 9.737 30 40 JKEB O=C(Oc1ccccc1/C=N/c1ccccc1C(F)(F)F)c1sc2ccccc2c1Cl 100405463 SXIVFTSASSQSTC-XODNFHPESA-N 459.876 7.543 30 40 JKEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 102620894 OQFBKZSZBQCDTJ-NXLSWJSLSA-N 476.529 5.043 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1C 102706812 WCBMOHLGLCKVQG-SBXHHDGASA-N 484.577 5.856 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 102861801 IEQPEAWYQZFFMO-MOBKVPTQSA-N 483.678 5.211 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102874823 GDCAIZYMFFCROB-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@H]3[C@H]4OC(=O)[C@]3(CCC4(C)C)CC[C@]21C 105365790 HYYIFEJGPOPWTL-MGYFHIKPSA-N 469.710 7.234 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)o1 214787468 BMSSQUGRDSZMQF-KEBDBYFISA-N 455.322 6.362 30 40 JKEB COc1ncnc2c1s/c(=N/C(=N/c1ccccc1)c1ccccc1)n2Cc1ccccc1 226851319 NCOREUADKATAIN-GDHXXOHCSA-N 451.555 5.229 30 40 JKEB COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 253497805 CCKNOAYOJLVIGT-PQKFOCNMSA-N 474.588 6.263 30 40 JKEB Cc1nnc(S[C@H](C[N+](=O)[O-])c2ccccc2OCc2ccccc2C#N)n1-c1ccc(F)cc1 408565514 CCVXKOFGEXWFLH-XMMPIXPASA-N 489.532 5.276 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408623524 RPMPWZOJWIVFDB-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc(OC)cc3OC)sc2-c2ccc(OC)cc2)cc1 408722276 GFLDPXVGSFTCET-JVWAILMASA-N 460.555 6.262 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2cc(Br)ccc2O)sc2c1CCCC2 408858935 RONGDSCBFZTHQP-MYKKPKGFSA-N 459.365 5.369 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cc(C)cc(C)c1 408896442 KVDKSZILOCIBPF-UHFFFAOYSA-N 457.570 5.592 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(Cl)c3Cl)C(=O)N2Cc2ccccc2)cc1 408913400 QMVFSSCQILZESH-ZDGMEELJSA-N 453.394 7.106 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC 408915174 YKVAFOMSCZOGJT-BVGVAWRYSA-N 460.555 5.517 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)S/C1=N\c1ccccc1 408935216 MZVBXWNXQSPVEQ-JXKYSLRESA-N 476.554 5.594 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(Sc4nc5ccc(C)cc5[nH]4)o3)S2)cc1 408949963 CTQZPJJPWSPNPO-DEDYPNTBSA-N 476.583 5.906 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(Cl)cc3Cl)sc2-c2ccccc2)cc1C 408976893 STJLAFQZROOUID-MZJWZYIUSA-N 452.410 7.847 30 40 JKEB O=C1NC(=Nc2cccc3ccccc23)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1 408992951 UFWDKZQOPMLTHI-QNGOZBTKSA-N 496.577 5.451 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(CC)C2=O)cc1Cl 409015820 BPAGMHQNOKLUFF-VXZYTILISA-N 458.967 5.839 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c2C#N)C1 409092073 SSEDVNXQSPSDCP-ZNIRGWDNSA-N 456.533 7.800 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cn2)c2ccccc2n1Cc1ccc(Br)cc1 409096968 HETBIFPEXJGNGJ-VFLNYLIXSA-N 487.323 6.620 30 40 JKEB CC[C@@H](C)Oc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409107734 UFCHTHSJIXWFNY-BPDROILWSA-N 490.276 6.008 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1cccc2ccccc12 409108798 VZRKFEJPQIRIQO-CCVNUDIWSA-N 452.436 6.620 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409213490 PDSDKJXRPUHTKS-CCVNUDIWSA-N 471.384 6.777 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409228158 UVMRYILHQKUKDJ-BUVRLJJBSA-N 488.971 6.062 30 40 JKEB C#CCOc1ccccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409278095 CTTHDMQELQQYSK-UHFFFAOYSA-N 498.336 5.466 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(O[C@@H](C)CC)c2)cc1C(C)C 409287017 XXZZMHPKCTZHAX-QFIPXVFZSA-N 497.639 6.954 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC)ccc2ccccc12 409314345 FUKXTYOSZHHPOR-OAHLLOKOSA-N 464.363 5.717 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(-c3ccccc3)cc2)cc1Cl)Nc1ccccc1F 409379337 WHRGZYFJVBOIBT-OCSSWDANSA-N 458.920 6.914 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(COc4ccccc4)n3)c2C#N)C1 409385229 KBNDKKGSJFSTGW-OAHLLOKOSA-N 481.647 5.199 30 40 JKEB CCN(CC)c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c(O)c1 673820 LDTGTWHJEUMMDZ-WPWMEQJKSA-N 465.619 5.715 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 1414766 TWMGSAFPOQWAID-XMMPIXPASA-N 456.929 5.642 30 40 JKEB CCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OCC 1422762 FXDSLKYGFFTJQZ-LJAQVGFWSA-N 455.554 6.617 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCC)c(OC)c1 2055333 PZZIAMNONJYCEK-VWLOTQADSA-N 469.622 5.821 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2Cl)cc1 2151299 HVXBODNJYLTZLW-RUZDIDTESA-N 468.984 6.313 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/n3c(S)nnc3Cc3cccc4ccccc34)c2C)cc1C 2630332 RMZOLGMUOAAVAS-STBIYBPSSA-N 465.626 6.217 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)nnc12 3290474 KABVAEPELYQIBU-XMMPIXPASA-N 495.608 5.319 30 40 JKEB COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 3664624 NSPDZFWECPNBCN-OAQYLSRUSA-N 495.963 5.147 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OCc1ccc(C(C)(C)C)cc1 4136565 GSBZKXLAEKJBCR-RPPGKUMJSA-N 464.513 5.353 30 40 JKEB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)cc1 6074129 RWVLKOIWKWTLAC-UHFFFAOYSA-N 498.007 6.874 30 40 JKEB O=C(/C=C(\CC(=O)c1ccc(Br)cc1)c1ccccc1)c1ccc(Br)cc1 8648636 PYFPPULKJPOTNX-XMHGGMMESA-N 484.187 6.751 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(Cl)c3)sc2c1 8973643 BJDLFNXCNIAJRV-NRFANRHFSA-N 478.932 6.180 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 9008603 QKZNIQZZVVVVLW-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 9601153 XRNINCMWZVAKMZ-SBGXGKRISA-N 477.561 5.037 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)Oc1ccc(Cl)cc1Cc1ccccc1 10034845 CFRXKCDYZFSNGX-UHFFFAOYSA-N 455.966 7.173 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2OC)cc1 10035364 RXFXFJYCOYHXQV-CLYVBNDRSA-N 451.526 5.469 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(SC(F)F)cc2)c1 12821270 MCITXURUHINVFI-UHFFFAOYSA-N 474.554 5.635 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3ncc(C(F)(F)F)cc3Cl)cc2OC)cc1 15911031 BZSVHKSBOJSGMT-VPUKRXIYSA-N 493.869 5.574 30 40 JKEB O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 15980380 QHOBDTAWXASVPV-XDHOZWIPSA-N 475.610 5.726 30 40 JKEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2c1ccc(O)c2CN1CCCCCC1 20649716 OUIRXBUQXJACHZ-NHDPSOOVSA-N 486.362 5.013 30 40 JKEB N#Cc1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2 23153756 AOBXVAPUSMVQCF-UHFFFAOYSA-N 465.578 6.223 30 40 JKEB Cc1ccc2c(Cl)c(/C(O)=N/c3nc(-c4ccc(Br)o4)ns3)sc2c1 28405290 UHRPUTQDXMQRIU-UHFFFAOYSA-N 454.758 6.373 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)c2c1 35165160 SRAHNKGHODKKQF-RUZDIDTESA-N 486.955 5.651 30 40 JKEB Cc1ccc(/N=C(\c2ccccc2)N(/C(=N/c2ccccc2C)c2ccccc2)c2ccc(C)cc2)cc1 36618026 GNXOTDRLALYIRP-VHJMTFITSA-N 493.654 8.975 30 40 JKEB Cc1cc(Br)cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O 38162650 WGGQZDNLIGUTLJ-OPEKNORGSA-N 469.722 5.668 30 40 JKEB CCCCCCCCCCOC(=O)Cn1c(COc2ccc3ccccc3c2)[n+](C)c2ccccc21 42685801 OKNDVDBKWHVOEK-UHFFFAOYSA-N 487.664 6.882 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)c1 59461272 NWGYJKKQHMPJMA-YSURURNPSA-N 490.393 7.260 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 102518104 ZTFXXZRHKUSGBO-LFVOPCPISA-N 482.970 5.646 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C 102691772 ZVHXAPAIBGDCNP-WOOAAIBNSA-N 494.569 5.063 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102735132 GIJWIBFUUBMVLW-KXDYMIPJSA-N 467.565 5.755 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 102799855 OWEMQAGLMDGMJQ-YDJIHCHBSA-N 468.387 5.240 30 40 JKEB C[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1c(F)c(F)cc(F)c1F 215722104 YQJXGVVHEVYPKK-WCJGGXHISA-N 467.875 6.161 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)S/C1=N/c1ccccc1 223554731 QHLQCPWXLFRSFE-VKDJSYMHSA-N 461.675 7.201 30 40 JKEB CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccc(OC)cc1 254559088 WRIRFAQPWOVFLJ-CLHPWSKPSA-N 488.565 5.596 30 40 JKEB CCCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408535537 ZMMUOHLFLRMJPR-UYRXBGFRSA-N 475.408 5.837 30 40 JKEB C=CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)C1=O 408541697 HIEGVEBPRXCZEV-ULJHMMPZSA-N 492.597 5.123 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1C 408576495 UOURSFAQRDJNEM-UHFFFAOYSA-N 461.901 5.137 30 40 JKEB CCCCN(CCCC)CCCN1[C@@H](c2cccc(OC)c2)C(C(=O)c2ccc(F)cc2)=C(O)[C@H]1O 408702585 KMHLNAYHHFCQPG-LITSAYRRSA-N 498.639 5.497 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1Br 408754338 QHDAXLOIYBNXME-DHDCSXOGSA-N 468.170 5.112 30 40 JKEB C#CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OCC 408766859 TVIVNJOSAWKLAU-MOSHPQCFSA-N 485.403 5.368 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)S2)cc1 408859027 SCZQSYGECBEZKQ-ZHZULCJRSA-N 452.377 5.694 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)S1 408868079 NLWSGYNWZGRFAA-MTJSOVHGSA-N 456.398 6.601 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)ccc1OCC#N 408910736 XXBVTNMXEDJEDA-XQXTYOBTSA-N 483.593 5.834 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(C)C 408910824 LOGONINXLOOJKA-PAPHQTSYSA-N 472.610 6.848 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1c(C)cccc1C 408911220 ZHYRFPOKGYPEBA-ZQUZUHTASA-N 477.029 7.160 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 408915831 ZUJHGSSOIWJUEX-UHFFFAOYSA-N 493.386 7.162 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(OC(C)C)c(OC)c3)S/C2=N/c2ccccc2)cc1 408916576 FKICZKDSHOLCEX-YQMYXEPDSA-N 488.609 6.295 30 40 JKEB Fc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1 408945518 WOVQQUAMLNTWBS-LDCJCKRGSA-N 474.579 7.982 30 40 JKEB Brc1cc(/C=N\c2ccc(I)cc2)oc1Br 408954217 RXPWBHSOWDXTLC-UUASQNMZSA-N 454.887 5.160 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)o1 409076982 CDMLXWBHOMYKJH-KNTMNKSTSA-N 477.674 7.341 30 40 JKEB C=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1 409115526 RYGWURPEZZODJE-UHFFFAOYSA-N 451.588 5.756 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 409147535 XDEVINOZTDQXBJ-FMFFXOCNSA-N 456.545 8.176 30 40 JKEB C#CCOc1ccc(C[C@H]2S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OCC 409161628 NSFPWQMSAUQAPN-ZKSQKOBWSA-N 466.603 5.080 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1 409209197 GKNYYKBHQLLAKF-ZVHZXABRSA-N 478.795 6.183 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCc1ccc(Br)cc1 409210431 IPOXSACOLUBQFW-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1C 409210654 JYDIRUGVHRDZHB-LUOAPIJWSA-N 453.196 8.247 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Cl)c1OC(C)C 409234622 MAYFJRVUDMMGHS-OVUHUNGESA-N 462.974 6.289 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2)cc1 409273975 AYQQCTIPQHDBFV-UHFFFAOYSA-N 494.595 5.652 30 40 JKEB CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409285417 NPPHZHUQAOKMHI-UHFFFAOYSA-N 482.540 5.165 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccc(Cl)cc2)cc1 409286440 YSEWAOFKVSQHKV-UHFFFAOYSA-N 498.833 6.408 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(F)c2)cc1 409288198 DSBBQKHMSJGKKK-UHFFFAOYSA-N 494.364 5.883 30 40 JKEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OC(C)C)cc1 409290212 RKBMQWOEFOKMRG-UHFFFAOYSA-N 493.405 5.544 30 40 JKEB CC(=O)c1ccc(-c2ccc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 409296578 ILXSSYHPSZPWLX-UHFFFAOYSA-N 492.373 5.801 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(-c2cccc(F)c2)o1 409318398 WINFQXLLHDLETF-UHFFFAOYSA-N 494.364 6.488 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c(Cl)c1 409324241 RPSYMDHNZCHOJV-UHFFFAOYSA-N 490.829 6.072 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409361735 PSKRULHPVCGMOB-UHFFFAOYSA-N 497.448 6.074 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 409365010 YKHRMEGDBPJOKT-UHFFFAOYSA-N 463.003 5.421 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(CC(=O)O)ccc1OCC 585263976 SZNVIGUOEDNERM-BYJJWCKGSA-N 457.010 6.972 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(Cl)cc1O 684737 RZMSYJVXDGXAPP-UHFFFAOYSA-N 484.379 6.326 30 40 JKEB COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 709702 OAFVNLBGYWRVRI-LDLUVENISA-N 486.568 5.701 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl 865392 LBTRTPVFKAYYDO-LQKURTRISA-N 485.367 5.808 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCc1ccccc1-3 2322177 OJJJNOZDKBNKPF-UHFFFAOYSA-N 458.608 5.775 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccc5ccccc45)nc3c1[C@@H]2c1ccccc1 2439806 LADYGRKMAFDAAK-XMMPIXPASA-N 472.548 6.112 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl 3222492 PBUHKEZSOLBIFG-UHFFFAOYSA-N 486.380 5.499 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br 6015317 YQXOYVWECIUQKK-QHCPKHFHSA-N 495.417 5.700 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccc(C)cc3)n2)cc1 6245199 WZGIWDXTMPDTAG-HXUWFJFHSA-N 479.605 6.724 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(C)cc1 6245716 FKXFBPSKUVNQNN-SMIHKQSGSA-N 456.380 5.156 30 40 JKEB Oc1c(I)cc(I)cc1/C=N/c1ccc2ccccc2c1 8384584 BNXBBUPWWYRKNS-KEBDBYFISA-N 499.089 5.505 30 40 JKEB COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1COc1c(Cl)cc(Cl)cc1Cl 8398326 HXMOSPWXCAACLG-KRXBUXKQSA-N 465.735 7.270 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(CC)CC)cc3)C2)[C@H]1c1ccco1 8818346 LFNSOXOCLMWLJJ-IIMAJNMQSA-N 483.612 6.436 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C)cc3)sc2c1 9241035 SAFUSHSFFITOAV-OAQYLSRUSA-N 460.511 5.379 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C1=O 9355050 MBMXCNUFDBDMPR-ZMOGYAJESA-N 495.406 6.587 30 40 JKEB COC1=CC[C@@H](OC)C=C1/C=C/C(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccccc1 9363778 CZLAFFMFLVRSAK-XYJBSGBBSA-N 490.397 6.587 30 40 JKEB COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc3ccccc23)S/C1=N\c1ccccc1C 9597062 RKIMPOMVFQENNC-KERPMIIGSA-N 461.587 5.143 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)NC3CCCCC3)n2)cc1 9761302 PJLWVSBLXDTBSY-UHFFFAOYSA-N 487.625 5.845 30 40 JKEB Cc1cc(C)nc(/N=C(/N=C(\O)Cc2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 10075958 QWFWEGRWDJLHNF-UHFFFAOYSA-N 460.969 5.247 30 40 JKEB CCc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)NC2=O)cc1 11690587 IIIKDZDCBPDQEO-GLYRRZRCSA-N 473.598 5.001 30 40 JKEB Oc1c(Br)cc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1Br 12654955 RMZHCZMSGZBOOF-PTXOJBNSSA-N 473.379 6.323 30 40 JKEB C=CCn1c(SCCOc2ccc(Cl)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O 13148248 LCKWTPFZZUGCNI-UHFFFAOYSA-N 469.031 6.444 30 40 JKEB COc1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 14271541 DWTSAHWGLFUHMM-NYUWMOHMSA-N 453.633 5.306 30 40 JKEB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCCCC2 20214262 DHLWOZHXWJBAIH-UHFFFAOYSA-N 471.677 5.273 30 40 JKEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(Br)cc3)S2(=O)=O)cc1 20558816 HOTGGXUMVXLANS-HYARGMPZSA-N 483.387 5.244 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4cccc(OC)c4)c3C)C2=O)c2cc(OC)ccc21 28182639 VEDFYYKXNDXMJH-VYYCAZPPSA-N 469.537 6.182 30 40 JKEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)c(Cl)c1 35153681 KDWQYEUGXJGCKP-UHFFFAOYSA-N 451.354 5.132 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=O)N(NC(=O)c3ccc(C)cc3)C2=O)cc1 59528067 HQOFGYVDASTCOS-PTGBLXJZSA-N 466.603 6.116 30 40 JKEB CCCCCCCCn1c2ccc(C#Cc3ccccc3)cc2c2cc(C#Cc3ccccc3)ccc21 100479131 CISWHYFBYBZHOU-UHFFFAOYSA-N 479.667 8.955 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 101287237 SJJVKVHUQQCWPE-IUKMQXEJSA-N 468.553 5.570 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccc(Br)c2)no1 102368954 NHKPSECZDOLUFN-MRJHHRETSA-N 497.345 5.159 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102731146 ACQFDEFXJCGWGM-DFXXOVSGSA-N 498.623 5.256 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 102799851 OWEMQAGLMDGMJQ-NHFXJNLRSA-N 468.387 5.240 30 40 JKEB COc1cc(/C=N\c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408544802 VFYPGPVSBZCPQF-VEILYXNESA-N 473.529 5.559 30 40 JKEB C=CCc1cc(CNc2ccc(Cl)cc2Cl)cc(OCC)c1OCc1ccc(Cl)cc1 408604898 FSPKTRMTFPVBIH-UHFFFAOYSA-N 476.831 7.965 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 408739807 FVOFWPVLLXRKCG-MWAVMZGNSA-N 458.521 7.166 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 408814141 QHLMIXKZUSOALK-MYYYXRDXSA-N 488.971 7.103 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S1 408857018 JEYDWFHMUGWWMO-ROTLSHHCSA-N 482.996 6.415 30 40 JKEB CN(C)c1oc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1Br 408861079 MGLDYMVAWJTZFL-WYMPLXKRSA-N 476.396 5.322 30 40 JKEB Cc1ccc(Sc2oc(/C=N/c3ccc(Br)c(C)c3)cc2Br)cc1 408913108 SONRCILKHQZCIO-SSDVNMTOSA-N 465.210 7.323 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCC(C)C)c3ccccc23)S/C1=N\c1ccc(C)cc1 408915688 ZKPASUYLNGDVKP-GIEPNVOJSA-N 458.627 7.197 30 40 JKEB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)ccc1OCc1ccccc1C#N 408991960 RUMBXFZMCRJSQA-UHFFFAOYSA-N 471.582 6.182 30 40 JKEB Cc1ccc2c(c1)c(/C=N/CCNc1cccc3ccccc13)c(C)n2Cc1ccccc1Cl 409031697 KGZHDOBVEORWRC-BIZUNTBRSA-N 466.028 7.644 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccccc2)N(CCCN2CCOCC2)C1=O 409095052 BCWFRRPRKREMSA-IOIFCBICSA-N 486.037 5.065 30 40 JKEB CN1C(=O)/C(=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2cc(Br)ccc21 409112435 CTAFEJOMWHZLBX-MEFGMAGPSA-N 494.414 5.739 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409203169 UVISJUYTTBNNLR-AFUMVMLFSA-N 480.369 5.919 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 409212985 RWNYUXPWWKWSNG-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409228496 ARSXBPLRYXYRBD-VCHYOVAHSA-N 491.794 5.999 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2O[C@H](C)C(=O)O)cc1C(C)C 409287122 SJNXAAYAKCDALT-LJQANCHMSA-N 499.567 5.238 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=C/C=C/c1ccccc1 409289413 GIPQCMYWLCUFDZ-ZCOZDIQBSA-N 470.326 6.120 30 40 JKEB CC[C@H](C)n1c(C)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409296494 IOCFVNUWFUDECW-IBGZPJMESA-N 474.564 6.926 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 409306419 PTUPKESOEIHCGU-UHFFFAOYSA-N 477.145 5.916 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C2CCCCC2)c1C 409309137 CAGDRASMARZBAX-UHFFFAOYSA-N 469.427 5.917 30 40 JKEB C=CCOc1ccc(Cl)cc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O 409316600 YWNVVIGHUWYTKX-UHFFFAOYSA-N 474.786 5.602 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1oc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)c1C#N 409348913 PZWYTOJMPNLPDQ-XICOUIIWSA-N 480.567 8.018 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2c(C)cccc2C)c1C 1531254813 IWQTYEYSKMBGKO-RWPZCVJISA-N 491.433 6.018 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@H](C)CC)c2ccccc12 1531276339 GQQRYZUUTUJFHE-BNTIJYJISA-N 479.422 6.480 30 40 JKEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)CC 1531383370 HDHKKIHIFUMACH-NIKULWCKSA-N 481.596 6.250 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2C#N)cc1 882664 IHRHQRMWOINMDL-AREMUKBSSA-N 476.532 5.269 30 40 JKEB CC(C)(C)c1ccc(/C=N/OCc2ccc(CO/N=C/c3ccc(C(C)(C)C)cc3)cc2)cc1 3390928 KWXANEBMZDSTGB-GKTLAHRSSA-N 456.630 7.383 30 40 JKEB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)cc1 3421305 HIIBGIFMTGTVPU-UHFFFAOYSA-N 482.613 5.383 30 40 JKEB N#Cc1ccc(Oc2ccc(-c3nc4cc(C#N)c(C#N)cc4nc3-c3ccccc3)cc2)cc1C#N 3672075 UDFWTBDEWALZQJ-UHFFFAOYSA-N 474.483 6.243 30 40 JKEB Cc1ccc(/N=C(/Nc2ccc(Br)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 8397459 WXGFEXVTTXNIDT-UHFFFAOYSA-N 493.489 8.249 30 40 JKEB C(=N/Nc1nc2ccccc2s1)\C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 8400100 OOVDVALCEJYVQP-WSFYNJOLSA-N 459.574 7.330 30 40 JKEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccccc3)S2)c1 8426793 ZCWMTWYXNULFNU-MLNTVTBVSA-N 489.597 5.254 30 40 JKEB Cc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(C)c1O 8432389 SXENOEYWRRQIIY-HHHXNRCGSA-N 466.581 6.462 30 40 JKEB COc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12 8771293 LGKHZLUMMOGZGR-SXTXFEDFSA-N 498.608 5.380 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 9130366 GCPXTLBSNXVMGC-NBGIEHNGSA-N 463.537 5.545 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C1=O)cn2C 9422522 JUZQQPVWOYWGMX-KIBLKLHPSA-N 480.347 6.689 30 40 JKEB CCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(Cl)c2)C2=C1CC(C)(C)CC2=O 9775641 XEBWUPSFZSDQSM-UHFFFAOYSA-N 454.054 7.216 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 13570197 CXBNXTDHZAYIHO-HSZRJFAPSA-N 470.550 5.650 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4O)nc3c2)ccc1Br 15135286 WYTRIWNKKDAEQH-LGJNPRDNSA-N 488.297 6.775 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCC)cc2)cc1 16734367 ZBDCROJZVIUPAE-DEOSSOPVSA-N 459.498 5.022 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 16734479 MDOIYZSDGQFVEP-MHZLTWQESA-N 499.563 5.659 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2Cl)cc1 19804559 BEEQVOCZKCHRQZ-DEOSSOPVSA-N 471.940 5.660 30 40 JKEB FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)c1 34690163 QUZITEMRMGGZAV-ISLMRDFGSA-N 475.923 6.573 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)c2c1 35164957 VAOGMABKNYCUTO-SANMLTNESA-N 466.537 5.306 30 40 JKEB CCCCCCCCCCCCCC(=O)Oc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 68603352 IANWWHIPBFSUIO-BGABXYSRSA-N 450.667 8.110 30 40 JKEB C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1 96113990 CBOJHCKPDKKUQJ-ZEQKJWHPSA-N 453.494 5.280 30 40 JKEB biogenic CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 97945204 IOAIGRCUPGSCEX-UHFFFAOYSA-N 493.569 5.011 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)c1O 100927290 RXOKBEYCNVUYEI-FOKLQQMPSA-N 455.333 5.896 30 40 JKEB O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 101069805 KZBIZKZWGMAARX-NHFXJNLRSA-N 486.724 5.868 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 102926817 CORPKSYUUNWANC-CJJGVWJISA-N 492.660 5.455 30 40 JKEB CCN(CC)c1ccc(/N=C2/C=C(C(=O)Nc3ccccc3OC)C(=O)c3ccccc32)c(C)c1 104087364 KUSVLCQRVDZVME-BXVZCJGGSA-N 467.569 5.732 30 40 JKEB O=S(=O)(NCc1ccc(/C=N/c2cccc(Br)c2)o1)c1ccc(Br)cc1 408785251 XMYZJWQLCNJWGD-SRZZPIQSSA-N 498.196 5.034 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 408796294 OPKNNTRHULOYRM-SANMLTNESA-N 481.548 5.324 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3ccccc3)C(=O)N2C2CCCCC2)cc1 408914108 SWTZGBDEYNWUAG-FHANCIAUSA-N 482.649 7.511 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(OC)c1OC 408941391 WLMYZBVHSFRRGI-UUOHNITCSA-N 454.570 6.598 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4F)c(OC)c3)S2)cc1 408964453 HAWNHJNIABKVQF-LPYMAVHISA-N 498.963 5.967 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)c(C)c2)cc1C 408975284 AAFLZLJICZFLRT-MAHFEZJCSA-N 456.567 6.458 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 408978465 INUYFICVSQRLKP-UHFFFAOYSA-N 466.497 5.674 30 40 JKEB N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Br)cc3)c3ccccc13)CCCC2 408980844 SZXKRLBVJBDVNY-UHFFFAOYSA-N 457.375 5.847 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc(OCC)c1OCc1ccccc1C#N 409037438 CKLCSZXINKGAJJ-OYKKKHCWSA-N 492.666 6.122 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409049229 VTFIZZULCIZCJG-VULFUBBASA-N 467.909 5.723 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OCC)c1OCc1ccc(C)cc1 409065334 KQCYYYOLPBWYDU-UHFFFAOYSA-N 497.635 6.402 30 40 JKEB CCCOc1c(I)cc(/C=N/c2sc3c(c2C#N)CCCC3)cc1OCC 409066783 WUGBPCWZTZUWRJ-ZMOGYAJESA-N 494.398 6.041 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1OC 409078613 IPZGZNYLHNQTTK-CJYMLFQTSA-N 490.669 7.309 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(Sc3ccc(Cl)cc3)o2)sc2c1CCCC2 409078943 FAXTYGQNMFMGHP-MBTHVWNTSA-N 497.041 7.298 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 409082447 MCPLMTUOPTYHCL-PDGQHHTCSA-N 468.734 6.026 30 40 JKEB O=C1/C(=C\c2cc(Cl)ccc2OCc2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1 409090923 NSVIFERTEVRTMT-BXZFMNKHSA-N 497.019 7.728 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccccc2)cc1 409209049 FEIZWJPDDFGNMZ-MFKUBSTISA-N 487.191 7.319 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409216893 PORZOETZUHDPGF-VULFUBBASA-N 467.363 5.843 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Sc1ccccc1 409293915 JZDOMFMMBYBEGD-UHFFFAOYSA-N 478.415 6.316 30 40 JKEB CC(C)n1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409299631 UNXFAGVPKVRMJN-UHFFFAOYSA-N 465.395 5.874 30 40 JKEB C=CCOc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531319200 GABBACMLKLMIJU-FIKYGGOLSA-N 485.338 5.028 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(F)cc2Cl)o1 649290 QPFPICDZFAXFIP-XMMPIXPASA-N 487.955 5.818 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 654775 DJGFQKHBFXVSOS-VWLOTQADSA-N 485.511 5.155 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC 1077381 LKPXHHSAIDRBPY-WRONEBCDSA-N 499.567 6.290 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 1822967 YGDKPWQGLYHPBF-UHFFFAOYSA-N 491.056 6.483 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)c1OC 2435321 BBYXWGSUPIMDKN-FMCGGJTJSA-N 450.874 5.235 30 40 JKEB S/C(=N\N=C\c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)Nc1ccccc1 4136710 SOSIHVMELNSVJR-PYRNPVBESA-N 475.621 6.774 30 40 JKEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N3)cc1 6143651 XLLOQLIKKGQMDY-HXUWFJFHSA-N 498.435 6.242 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 9260834 GBNDQKQRNGYRCW-LPYMAVHISA-N 459.596 6.147 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 9272726 YZGLTOYSCZEAIO-HSZRJFAPSA-N 463.917 5.449 30 40 JKEB CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Br)c(F)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN21 12364932 NFEPSMMEDRJESJ-BDTNDASRSA-N 478.365 5.730 30 40 JKEB Fc1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1 13550187 BSLKRNJAHCUPML-MZJWZYIUSA-N 461.290 7.407 30 40 JKEB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2C)c1 14081979 WSGNMVNALTXDEO-KRWDZBQOSA-N 479.675 5.606 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1 14408046 SQMJMESKVOHLCY-LKULFIKXSA-N 469.500 5.044 30 40 JKEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@H](c1ccc(OC(C)=O)c(OC)c1)c1c(ccc3ccccc13)N2 14945101 BMDZSXLQSKWJJJ-SQHAQQRYSA-N 499.563 5.373 30 40 JKEB COc1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(Nc3ccccc3)n2)cc1 15133383 FGCVDCQZXBIDPA-VULFUBBASA-N 480.359 6.120 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(Oc4ccccc4)cc3)cc2)cc1 16035565 WXDPRZZDAXDZAD-RGVLZGJSSA-N 469.562 6.484 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)cc3)nc2c1 22753027 UGQBVFTWCJMZTH-WOLHVBPDSA-N 494.345 7.135 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458926 HGUZDZDMMHSJHW-DEOSSOPVSA-N 479.504 5.385 30 40 JKEB FC(F)(F)c1cccc(/N=C2/CSc3nnc(-c4ccccc4Br)n3N2)c1 26532286 LJSLFBZHLZFIPV-UHFFFAOYSA-N 454.275 5.106 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1C 59224035 SKCIIUMSPGRBTG-QFEZKATASA-N 455.558 6.337 30 40 JKEB CCCOc1c(Br)cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OC 59474910 QPDZEQVQKKHXHP-UVHMKAGCSA-N 493.357 5.128 30 40 JKEB C[C@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 68591388 VPNWMJAVJKPMOO-GSVOUGTGSA-N 478.142 5.624 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CCc3nc(CSc4nc5ccccc5s4)no3)c2C#N)C1 95481913 NDZQNENLQHHDAT-CYBMUJFWSA-N 495.655 5.601 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)N=C2S1 97957785 RNBLHNGMCCTUFB-NLPPSYTOSA-N 464.547 5.624 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)cc1 100279061 JTWKYQZRNQYPOG-MWLSYYOVSA-N 488.565 5.947 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 100480984 BIDUOVZHADLXEK-DICXZTSXSA-N 475.526 6.069 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1cccs1 102797549 UVYQIVFFMCLWKR-NXLSWJSLSA-N 468.534 5.557 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 214453600 MHUULFCNTHOGCS-GIJQJNRQSA-N 499.213 6.557 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 226694261 VEHANXJEPXCDQW-VKPQTGTMSA-N 480.564 5.349 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1cccc2ccccc12 408594688 JPRYWTUMIYZVCV-KBVAKVRCSA-N 470.956 6.893 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3F)c2-c2ccccc2)cc1 408740600 CLKQYZAWQVKUFZ-STKMKYKTSA-N 460.552 8.100 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\c1ccc(C)cc1 408905491 ATSBRDKAHWUUOF-HQAJQCFLSA-N 478.617 7.351 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)N1C 408909901 FLFHRHGUKOQGGX-JCYYTGCGSA-N 450.648 6.783 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1cc(C)cc(C)c1 408944953 VOTQZGXPFUYNEB-ROTLSHHCSA-N 484.896 5.807 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc4c(c3)OCO4)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408965830 IXDSLPRXTDCCDC-NBIRMSOCSA-N 487.625 6.354 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCc2cccc(F)c2)C1=O 408997304 MOSBUJNHUVLUAQ-KQWNVCNZSA-N 475.541 5.948 30 40 JKEB COc1ccc(Br)c2c1-c1nc(/N=C/c3cccc(Br)c3)sc1C2 409055876 JXBOKTKTNHHUMG-ZVBGSRNCSA-N 464.182 5.999 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)c1OCc1ccc(C(=O)O)cc1 409187809 UNVHUEAQDRCAQZ-UCQKPKSFSA-N 488.565 5.481 30 40 JKEB CC(C)OC(=O)c1ccc(Cl)cc1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 409190481 OKFRKPIACAVHBL-FOKLQQMPSA-N 472.841 5.428 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc(F)cc1 409210698 KREZCHWFBPQUMA-FLSMQFACSA-N 456.583 5.893 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1F 409323119 NIYODRDNBZOQFC-HNNXBMFYSA-N 467.342 5.485 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409356587 ICWQSLAVWDHXCF-UHFFFAOYSA-N 486.641 6.161 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1 409358224 DGDVCRJZWIEEHO-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Br)N1CCOCC1 409381227 KWBOXRACBWNMDJ-WPWMEQJKSA-N 495.373 5.230 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc(Br)c1O 409382096 KJJOGVGTUJXMIG-BHGWPJFGSA-N 453.248 5.899 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccccc2F)c(Cl)c1 409403366 LGSYTPIIZKLHSZ-UHFFFAOYSA-N 483.930 6.317 30 40 JKEB CCOC(=O)[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404620 QHEUCCMCVDHQNB-FQEVSTJZSA-N 491.547 5.429 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CC)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037875278 NHVXWMYTVCFEPJ-YRKFHGTDSA-N 477.428 7.290 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc3c(c2)COC3=O)o1 707273 DDCFRWYKWMPPRP-GDLZYMKVSA-N 475.544 7.080 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O 812939 BNABLINVLUQUQD-PUAOIOHZSA-N 491.385 6.143 30 40 JKEB C=CCOc1ccc([C@H]2Oc3nc(SCCCCCC)nnc3-c3ccccc3N2C(C)=O)cc1 2104338 POHSKEDHMWPYSB-AREMUKBSSA-N 490.629 6.220 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)c1 2406589 IFBFOYJYGSVIEK-IBGZPJMESA-N 495.354 5.327 30 40 JKEB N#Cc1ccc(CSc2nnc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)s2)cc1 2656885 CPHWHMBLYXPLTE-UHFFFAOYSA-N 494.605 5.807 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1O 3192746 WDSWJYUKDIVEBX-BHGWPJFGSA-N 457.711 6.376 30 40 JKEB COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccccc2)c2ccccc12 3428890 VUJWDKDMZZBCDO-UHFFFAOYSA-N 454.555 5.344 30 40 JKEB O=C(COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1Cl 5811762 ZVIFVIRKAXWYIL-AWNIVKPZSA-N 460.744 6.560 30 40 JKEB CCc1ccc(/N=C2\S/C(=C/c3nc4ccccc4n3C)C(=O)N2c2ccc(CC)cc2)cc1 8869991 QVUPUQXWSIRIHA-VXQSOKKJSA-N 466.610 6.507 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C[C@H](C)CC)C2=O)ccc1OCC(=O)O 9057179 NIULUWVUZNHSFC-NLKMGNHLSA-N 468.575 5.199 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 9240071 VYMJSXTXJCSUIY-DFXXOVSGSA-N 498.623 5.120 30 40 JKEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1 9415298 INFUTWHLSAWLGL-QFIPXVFZSA-N 450.539 5.130 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)sc2c1CCC2 9533184 XSAAHPFBPAMQFU-UHFFFAOYSA-N 453.593 5.196 30 40 JKEB Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Br)cc1 11667214 APRWEYOWVZCVHN-NTEUORMPSA-N 462.774 7.522 30 40 JKEB CC(C)CNC1=C(C(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 12401462 NIGUDJBZLJFHCY-UHFFFAOYSA-N 478.477 5.098 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 12436677 CEDXBXLPWZVITR-PIDRKRQWSA-N 463.002 7.537 30 40 JKEB CCCC[C@@H](CC)Cn1c(NC(=O)c2ccc(Cl)cc2Cl)c(C#N)c2nc3ccccc3nc21 12760695 XTROFSIFFYAALQ-MRXNPFEDSA-N 494.426 7.232 30 40 JKEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(C(F)(F)F)cc2)S1 13689399 DMNBJHJUQPOGKV-PLHZELPKSA-N 483.515 5.866 30 40 JKEB COc1ccc(NC(=O)c2ccc(N/N=C/c3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1 13785951 NGUVTANWGZUPPV-WYMPLXKRSA-N 459.289 5.609 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)c2C#N)C1 14195113 GXEMSVSFJMNSDR-GOSISDBHSA-N 468.642 5.061 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccccc1N1CCCCC1 16450147 BIRTVIWRRFXPPU-OGLMXYFKSA-N 483.837 7.140 30 40 JKEB CCN(CC)c1ccc(/N=C2/C(c3ccccc3)=Nn3c2nc2cc(NC(C)=O)ccc23)cc1 16678184 AWMSWHXNJNLBBR-WCTVFOPTSA-N 450.546 5.228 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C2=C1CCCC2=O 16681485 BRICASVGOXDMHM-UHFFFAOYSA-N 472.541 5.607 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 18198712 ZIHMFHMUMOSTGB-NRFANRHFSA-N 460.942 6.041 30 40 JKEB Cc1c(Cc2ccccc2Cl)c(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 20462272 SDQYOQVHLFYHFC-UHFFFAOYSA-N 474.008 5.046 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)c1 27520681 NUSMWKQNUMDNGI-FMCGGJTJSA-N 483.420 7.081 30 40 JKEB N/C(=N/OC(=O)c1cccc(Br)c1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 33739864 JTYSXWFDFKTDLR-UHFFFAOYSA-N 480.240 5.133 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4ccccc4Cl)CC3)c(Cl)ccc2s1 72230238 NOOGPLVCFHRARA-VULFUBBASA-N 476.433 5.763 30 40 JKEB Cc1onc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1COc1cccc(C(F)(F)F)c1 98046153 XCYWJNGLGQSJNU-UHFFFAOYSA-N 466.284 5.529 30 40 JKEB COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O 100297645 XQNSFIGBOGVVAO-YKATVRGKSA-N 495.453 5.602 30 40 JKEB CCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 100959464 FYOLRUAUKPMVSM-UHFFFAOYSA-N 492.125 8.014 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1cc2ccccc2o1 101101344 JBZFVRJAPFHHRU-HOGKFDNTSA-N 489.325 5.212 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102515589 SZOLTAKFOSQKLT-ZLYDLHQSSA-N 483.564 5.421 30 40 JKEB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1ccc(C#N)cc1 102680112 YGZRZBSAELFSMW-RBTNQOKQSA-N 451.501 6.267 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccco3)cc2)c1 102693723 VEQXJQPPSMHWGA-CZNAVJSXSA-N 480.520 5.184 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102708161 FQLVQKCHLQFEBH-AYWGPLOBSA-N 486.593 6.376 30 40 JKEB O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C\c1cccs1 104134999 FLQGTOKNZSCXLT-GRWOLDDTSA-N 457.620 6.346 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 105519274 XNJOYCWUDCFRQO-OQKWZONESA-N 484.980 5.754 30 40 JKEB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3cc(-c4ccccc4)n(C)n3)C[C@H]12 107913109 IFMNPHXKQINIIN-IPRZBOCFSA-N 452.598 6.214 30 40 JKEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O 108450480 UPATUKMYHIAPRS-KSEXSDGBSA-N 465.018 6.405 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)[C@@H](C)CC(C)(C)N2C 208237222 CMPDRFUCLJDSIA-RGDIOKFMSA-N 481.665 7.526 30 40 JKEB CC(C)COc1ccc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Br 408604233 UMSROYNGHPQDSW-DAXNZPFNSA-N 473.480 7.319 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 408774551 WIRQZDJVNMTGBF-BIEDDHLVSA-N 484.024 7.556 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1cccc(C)c1 408850868 DZRQCJWTZZMXHS-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1Br 408860467 WFSUNXAUUNFINW-WQRHYEAKSA-N 463.784 5.867 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C(=O)OC)cc1 408911720 ODALUXYRILUNJN-ACQOKJFWSA-N 495.604 6.100 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)S/C1=N\c1ccc(C)cc1 408915431 YIRZLADOAVFJDE-VXQSOKKJSA-N 488.609 6.836 30 40 JKEB O=C1/C(=C/c2ccc(O)c(Br)c2)S/C(=N\c2ccccc2)N1Cc1ccco1 408917477 VGUNREWZINOPIF-RINAVELBSA-N 455.333 5.552 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccc(Sc2cccc3cccnc23)o1 408988575 DUPGNFIUPWDROS-UYRXBGFRSA-N 474.523 5.779 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)[C@@H]1C[C@@H]31 409041888 KNYSPKCCIOSYBA-YQEMFNTLSA-N 482.967 5.459 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 409082837 SXFHXXNNLZCZBC-JXAWBTAJSA-N 473.635 5.335 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccccc3Cl)c2C#N)C1 409089598 NFCAOUYUTIITOL-OSGIAPPUSA-N 463.046 7.754 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 409126838 PJZPLXWPCCRSRB-KGENOOAVSA-N 463.331 5.260 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)o2)cc1[N+](=O)[O-] 409141921 OPVNIJXDRATDCY-FDAWAROLSA-N 473.488 7.713 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1OCc1ccc(Cl)cc1 409202158 PHYXGMLRWLAJOM-IZKGUHRSSA-N 493.072 7.762 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)cc(Br)c2OCc2cccc(F)c2)c1 409202771 UQRVQRUVIOGWQT-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1OCc1cccc(Cl)c1 409215029 ZIKDSTREMXDKAV-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB CCOC(=O)[C@@H](C)n1c(C)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409291628 YEJHXDATWCDEHF-HXUWFJFHSA-N 484.600 5.714 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(C)(C)C)c2ccccc12 409291785 RAQJHHQVNWRARK-UHFFFAOYSA-N 479.422 6.165 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C)c(C)c1 409326590 MDWGOGBFTMSFCC-INIZCTEOSA-N 477.406 5.962 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC 409339919 MSSRIRLNTIZLSB-WOJGMQOQSA-N 465.518 5.857 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc2ccccc12 409364401 WYKJICCLFPKGHS-UHFFFAOYSA-N 460.628 5.782 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4cccc(C)c4)NC3=O)c3ccccc32)o1 409391207 HYYCOQHTSLMCSA-QRVIBDJDSA-N 471.538 5.269 30 40 JKEB C=C[C@H](CCCCCCC)[C@@H]1C(O)=C(C(=O)[C@@H]2[C@H](C)[C@H](O)C=C3CCC[C@@H](C)[C@@H]32)C(=O)N1O 1772591081 DVZSMECGIBRTNT-LPQGYKMZSA-N 459.627 5.120 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 708848 FCIMAGNJPMTITG-AKJBCIBTSA-N 489.369 6.157 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1 718209 PNUSRDRSZUNQKB-UZTOHYMASA-N 486.593 5.845 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 1875538 VGITXYOIOWWGEO-OAZOXWNQSA-N 478.697 6.941 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2424512 WVUHSHZGLQWMOO-FQEVSTJZSA-N 464.930 5.526 30 40 JKEB N#Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CCCC4)c1 2629076 MFUVGQCBONIXMU-UHFFFAOYSA-N 490.585 5.068 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1ccc(N(CC)CC)cc1C 6078573 QBDOQUJPYRKORF-LOIXAWJCSA-N 487.094 6.489 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(COc2ccc(F)cc2)c(C)s1 6300107 NIYSYLOBMCJLER-DEOSSOPVSA-N 469.578 5.552 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccccc1 8407614 VHAKNCUBVFVAPK-IKFKPMFZSA-N 462.958 6.494 30 40 JKEB COc1ccc(N2CCN(c3oc(-c4ccc(COc5cccc(C)c5)o4)nc3C#N)CC2)cc1 8614958 QLDIMVWIYQHXPP-UHFFFAOYSA-N 470.529 5.029 30 40 JKEB aggregator O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 8837786 DLMQAMCWUDKUPW-FQEVSTJZSA-N 493.447 5.266 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 8973984 IYOLFCKUYVMABU-QFIPXVFZSA-N 492.959 6.489 30 40 JKEB C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9042078 ARNYQEODVXGYAO-QGZVFWFLSA-N 468.538 5.220 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc(Cl)c(Cl)c1 9197351 SVFWLHMYNIHDQD-KVSWJAHQSA-N 498.237 7.402 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 9270936 RNNRRFGVZQUQCL-JOCHJYFZSA-N 474.538 5.804 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9313142 ORCACIHSOQZJSY-NGOKVRLYSA-N 497.591 5.967 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2ccco2)o1 9359197 MOYOAIJLHVXENO-GOSISDBHSA-N 479.539 5.108 30 40 JKEB O=C1/C(=C/c2cccc(Cl)c2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 9419157 IBCKFAQRSWJJHO-ONUIUJJFSA-N 467.908 7.293 30 40 JKEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9424815 BZJWCWQXWDUQKB-WINIVTDRSA-N 483.564 5.230 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccccc1Cl)c1ccccc1 9460770 WCURNPHZGHXGRW-FQEVSTJZSA-N 468.734 5.885 30 40 JKEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccccc1[N+](=O)[O-] 9561890 VRHBSZBHUBGMLI-MVNMOCHMSA-N 468.579 5.361 30 40 JKEB C[C@@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N1CCCCC1 9671021 REJMWAFECZUJOI-HNNXBMFYSA-N 487.054 5.132 30 40 JKEB CC1=C(C/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 11592578 MBWXNTAXLNYFJB-ODDKJFTJSA-N 450.707 9.158 30 40 JKEB investigational CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O)c1ccccc1 11869159 GOVGXZJIPPUBOL-ZSJKCPIUSA-N 460.482 5.003 30 40 JKEB biogenic N#Cc1c(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)sc2c1CCCCC2 12539165 MSGPMAWYSDSIPY-UHFFFAOYSA-N 478.430 5.711 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccccc23)n1 13063099 JZCUBIYYHDHSLQ-QGZVFWFLSA-N 495.427 5.793 30 40 JKEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 13108090 GULONUGEMAMDFQ-UHFFFAOYSA-N 460.603 5.606 30 40 JKEB N#Cc1ccc(/C(Cl)=C/c2cccc(/C=C(/Cl)c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 13403177 WXQHVDCMFLSUSK-CHQRTDLRSA-N 491.290 6.720 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1OC 13552144 HQKBKJQTFVKDDV-GJZUVCINSA-N 491.931 6.064 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)CCC3)c(OC)c1OC 13567904 QTYBOFITACKKRZ-QGZVFWFLSA-N 475.463 5.259 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 14133319 DPEQEYUAHYBTAF-UHFFFAOYSA-N 497.835 6.043 30 40 JKEB Cc1ccc(-c2cs/c(=N\CCc3ccccc3)n2/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1 15979875 ZGVYHTSURBGVSU-MNZUUDIHSA-N 481.596 6.950 30 40 JKEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1cc(-c2cccs2)nc2ccccc12 16044085 ZBNJAZHPFNTWNH-OHYPFYFLSA-N 471.651 7.354 30 40 JKEB Cc1ccc(C)c(/C=C2/N=C(c3cc(I)ccc3Cl)SC2=O)c1 16284620 LMJQDODUSIBMCN-LZYBPNLTSA-N 453.732 5.623 30 40 JKEB O=C(/C=C\c1ccc(OCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1)c1ccccc1 17216296 PGRWJZWSBPJOHK-SWRBISBUSA-N 488.583 7.327 30 40 JKEB C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)C1 20624884 WXVVYZNDIKTCAH-OKYMGASGSA-N 482.374 5.995 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1N2 21722856 HRGSCYVZZXPIKZ-HSZRJFAPSA-N 471.003 5.771 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)c2C#N)C1 22569414 YXWPFNWGTVRMMX-MRXNPFEDSA-N 461.612 5.450 30 40 JKEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 22712337 SCHIKWVWSGQTBJ-YSMPRRRNSA-N 476.385 5.257 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccnc1 59102902 ILYAFRKAFLQDCH-SANMLTNESA-N 478.633 6.589 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 59383430 YTFXNDLWQRJYFZ-ZCTHSVRISA-N 496.035 8.156 30 40 JKEB CCOP(=O)(OCC)[C@](CC#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F 91252844 MAPMOJHPKGKPBQ-QFIPXVFZSA-N 483.423 5.879 30 40 JKEB CCCCCCCCCCCCCCCCCCSCCNC(=O)CCn1ccc(=O)[nH]c1=O 97949571 QRWRVGZCZAEPTD-UHFFFAOYSA-N 495.774 6.038 30 40 JKEB CCCCCCCC1CCC(C(=O)N[C@H]([C@H](C)CC)[C@@H](O)Nc2ccccc2OCC)CC1 102957904 BKYHLMQKACXTRW-ILANYWRXSA-N 460.703 6.513 30 40 JKEB CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F 103526266 VCVKGSWYZSSLMQ-UHFFFAOYSA-N 450.567 10.251 30 40 JKEB CCCCCCCCCCCCOP(=O)(NC(C)C)OCCCCCCCCCCCC 104320822 QZGOMBLPLIEVSE-UHFFFAOYSA-N 475.739 9.968 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1C 108996713 GWARUAQBJVFXHC-STBIYBPSSA-N 493.523 5.270 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 118929238 RYLQXYGKSQBUBH-NMCPNFHSSA-N 486.718 6.707 30 40 JKEB CCCCCCCCCOC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 230125174 HHHLULUHBGEEKM-UBCNIHEASA-N 466.659 5.999 30 40 JKEB CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 253617114 HPWYYZWSCXJYCP-WGXNIPJUSA-N 476.657 6.314 30 40 JKEB CCOc1ccccc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n[nH]1 408526868 HOZAVIBKTAXJOA-OAHLLOKOSA-N 495.674 5.685 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 408528218 DCTKZQBJWZMYPQ-NDENLUEZSA-N 473.356 6.603 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408533914 SXXNQEKVKVTBNU-IWIPYMOSSA-N 489.553 5.773 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)c1 408701585 AHNIXQDRPQQIJW-UHFFFAOYSA-N 468.600 5.051 30 40 JKEB N#Cc1c(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)sc2c1CCCC2 408736576 CXQSTCYOJSJOKC-XMMPIXPASA-N 498.608 5.456 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 408810640 KHIGIVWBSBBMKQ-NHDPSOOVSA-N 489.811 7.117 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc(Cl)c1O 408865026 AEVKDARVRJXFKY-MKIIFEJHSA-N 460.958 6.130 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N\c1ccccc1 408871805 XKNFYFMPZRAJNW-VPQZLOJSSA-N 471.420 6.337 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1c(C)cccc1C 408911181 ZBIZEEFPIIDNLS-CIFGJUBISA-N 471.409 7.494 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)S/C1=N\c1ccccc1 408911430 JMLBWEGKIKAGMC-JTUAQWGLSA-N 497.447 7.586 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC 408966592 PHYQSZHBDPTLNL-MBNTZHJCSA-N 451.375 6.071 30 40 JKEB CCOc1ccc(/C=N/Nc2nc(-c3ccc(C)c(C)c3)c(-c3ccccc3)s2)c(OCC)c1 408976437 QYQIPEXXDOVDSZ-RDRPBHBLSA-N 471.626 7.337 30 40 JKEB CCCCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC 409042180 WQEZLHCICSZVFU-YCPBAFNGSA-N 483.222 5.741 30 40 JKEB CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1 409057124 ISOSWOHKAQUHLY-IKMQVZDESA-N 489.509 5.106 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)N(C)C3=O)o2)cc1[N+](=O)[O-] 409060840 WMZQHAGTJWUUJT-PEOCZFDFSA-N 463.471 5.095 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409069786 AFUFCQKGDYYCFE-FOKLQQMPSA-N 459.266 5.668 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)o1 409076251 AGNXEPRVGLYHPJ-LMITWDTESA-N 481.662 6.612 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)c2C#N)C1 409090142 LLMYLYNFSIPTIK-JBCPZZPVSA-N 466.990 7.133 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409091651 RBUSOXGKEIWUBD-NVMNQCDNSA-N 493.173 7.224 30 40 JKEB Cc1cc(O)nc(Sc2oc(/C=N/c3sc4c(c3C#N)CCCC4)cc2Br)n1 409105990 PVRXFUSNWQDUMI-LSFURLLWSA-N 475.393 5.560 30 40 JKEB CCOc1cc(C[C@H]2S/C(=N/c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N 409159955 CWGYANCROPOBIX-UAEDJDKWSA-N 485.609 5.648 30 40 JKEB Cc1ccccc1/N=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1 409211505 JOLJPVIVILUJCU-RPPGKUMJSA-N 479.252 7.227 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S/C1=N/c1ccc(OC)cc1 409228697 CRJFGOAWTFOVJU-GAGNVJRZSA-N 482.945 5.931 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Br)c1 409323107 NGFKYOQTPQGKSC-GFCCVEGCSA-N 493.199 5.326 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC)c(Cl)c1 409325647 ZGUHRUZDVZNWLG-UHFFFAOYSA-N 497.220 6.089 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c2ccccc2cc2ccccc12 409327425 TUKKCZPENOJZMP-UHFFFAOYSA-N 470.370 6.300 30 40 JKEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409343766 IWRDNSIGBKWSMF-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1OCc1cccc2ccccc12 409400630 AEYZLUXJWDQDFD-UHFFFAOYSA-N 481.555 6.678 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C(C)C)c2ccccc12 1531297051 HKXVOXXZEGDOQC-JZNDDVEWSA-N 479.422 6.399 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCCC)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037874761 BAWGBENKXLDYAB-NTNMUZRVSA-N 460.973 6.939 30 40 JKEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 703360 UZMWQHLQKOTGAG-VWLOTQADSA-N 474.532 5.424 30 40 JKEB COc1ccc(/C(=N/OC(=O)c2cccc(C)c2)c2nccc3cc(OC)c(OC)cc23)cc1OC 2095562 MGQBQQURHXOKCX-BXVZCJGGSA-N 486.524 5.187 30 40 JKEB biogenic CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1 2407002 OZKSLGYCPQIBID-UHFFFAOYSA-N 453.590 5.816 30 40 JKEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3c[nH]c4ccccc34)=C2N2CCOCC2)cc1 3168742 HJVWHCFHOLLRJA-IOYIFLPMSA-N 481.644 5.883 30 40 JKEB O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Br)cc(Cl)c2O)c1 3211743 LJAFUWSYYMBVRX-BRJLIKDPSA-N 454.707 6.332 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2scc(-c3ccccc3)c2c1=O 3274206 SBBAUIJQHZHNJZ-UHFFFAOYSA-N 485.993 5.834 30 40 JKEB CCCCCCCCCCCCCCCCSc1ccc(NC(=O)c2cccnc2)cc1 8426940 CLKGCSRBKCRIQN-UHFFFAOYSA-N 454.724 8.907 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)C1=O 8438435 IWDOYCBIBLDKHX-UQQQWYQISA-N 486.637 6.509 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8816851 DWKVHFBKISEDDQ-XMMPIXPASA-N 486.593 6.721 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 8894455 UXGDOXGKQWVVPC-XMMPIXPASA-N 468.578 6.258 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 9007639 UOCWMZNBLGMXMY-DEOSSOPVSA-N 468.578 6.511 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(Br)cc3)sc2c1 9008186 BZUFZNADJZYULW-IBGZPJMESA-N 495.354 5.743 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OC 9113032 SJHDSSAOSHCPIO-RGEXLXHISA-N 490.375 5.138 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9123943 JPTIBPJAVQXKAX-IVZQSRNASA-N 474.582 5.547 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(Cc1ccccc1)[C@H]2c1ccc(Cl)c(Cl)c1 9425307 RPMUOYJYXZYPJN-MHZLTWQESA-N 477.435 7.810 30 40 JKEB C=CCn1c(SCC(=O)c2cc3cc(Cl)ccc3o2)nnc1[C@H]1COc2ccccc2O1 9578579 VQIBGGQDIOERLG-OAQYLSRUSA-N 467.934 5.351 30 40 JKEB COc1cc(Br)c(/C=N/Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1OC 11617457 DXPNFLGPALWVLW-LGJNPRDNSA-N 497.780 6.176 30 40 JKEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14091823 UUYDKRMVNYYZPY-UHFFFAOYSA-N 463.390 5.101 30 40 JKEB COc1ccc(O)c(/C=N/c2ccc(OC(=O)CC(=O)c3ccc(Br)cc3)cc2)c1 15162787 FYLPHZMETMWGMZ-AFUMVMLFSA-N 468.303 5.092 30 40 JKEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2Oc2ccccc2)cc1 16678508 KZTFBSNLHFTOQM-GCUVURNUSA-N 488.591 6.849 30 40 JKEB Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 16713864 BSWTWBQAEOOZDH-UHFFFAOYSA-N 495.448 6.697 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2[C@@H]2OC(=O)c3ccccc32)cc1 18105377 XAASOXOJJGCMOH-URLMMPGGSA-N 493.607 6.238 30 40 JKEB O=C(c1ccccc1)[C@@](O)(c1ccccc1)[C@@H]1CCCC/C1=N\N(c1ccccc1)c1ccccc1 18119908 BZKPXKJAEIDJNW-FWKUYEKJSA-N 474.604 7.142 30 40 JKEB CCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 18244432 LGLOCJGYXKXHLL-RUZDIDTESA-N 478.589 5.656 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2c[nH]c3ccccc23)c(OC)c1 22748709 HRWGCIRYXNHPDW-SFNQZPIRSA-N 490.563 5.951 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC 32193708 HGUPNYWJLLTZRV-UHFFFAOYSA-N 472.025 6.111 30 40 JKEB O=C(C1=CN(c2ccc(Oc3ccccc3)cc2)c2ccccc2S1(=O)=O)c1ccccc1 32984115 XYZKWPJTNAZIPO-UHFFFAOYSA-N 453.519 6.129 30 40 JKEB CN(C)c1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 33782262 VLBYFCRUNOPIOJ-VLZFXTDASA-N 478.043 5.102 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccc(OCc4ccc(F)cc4)cc3)C2=C(O)C1 36522129 PBNRLKYIVLOPLT-AREMUKBSSA-N 473.588 7.218 30 40 JKEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2Cc2ccccc2)cc1 55211638 OJOYOFVXRQQIML-SSTAQYRCSA-N 494.016 5.818 30 40 JKEB C#CCn1cnc(-c2ccccc2)c1NC(=O)c1sc(COc2ccc(Cl)cc2)nc1C 72278505 GMOQRBIFHKXGLV-UHFFFAOYSA-N 462.962 5.433 30 40 JKEB CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@H]6CC[C@]54C)[C@@H]2[C@@H]1OC3 72332857 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487.581 5.255 30 40 JKEB COc1cc(C)c(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1C(C)C 408909443 UJOBQDFYYJIXCG-FFKCEVQSSA-N 470.638 7.492 30 40 JKEB Fc1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)c1 408930681 AQAIMIGRTPOHBH-JVWAILMASA-N 469.354 5.754 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)n2)cc1 408987350 OFQFRILVJOGDKO-UVHMKAGCSA-N 468.409 7.450 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=N/n3c(S)nnc3-c3ccccc3)cc2Cl)cc1 409059406 MZGRADURYOTPAN-LGJNPRDNSA-N 469.397 6.310 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCC 409067252 PZRAPJGWVIFIOF-UHFFFAOYSA-N 477.645 6.186 30 40 JKEB Cc1c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc2n1Cc1ccccc1C#N 409074742 VHASZDLBJSWXEL-ZVHZXABRSA-N 466.928 5.620 30 40 JKEB COc1cc(Cl)c(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1OC 409084679 XUBQBOABCSYLCA-QGOJUIDUSA-N 465.402 6.271 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)SC1=Nc1ccccc1 409108022 UZPVMLLSGVDELY-XFFGVCMQSA-N 481.042 6.742 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(OCC)c1OC 409167998 KLDCKRYAGQVVHI-FYJGNVAPSA-N 498.626 5.219 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O 409173733 QXSLZNOLIJQSKV-KEBDBYFISA-N 465.874 5.616 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S/C1=N/c1ccc(F)cc1 409243403 WEICBVUIYPQRCF-UQYJRKKWSA-N 463.534 5.586 30 40 JKEB CC[C@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409277606 BHIZRPVFXOFSNU-SFHVURJKSA-N 463.578 5.521 30 40 JKEB C#CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409280755 JULASTJWAKEWPA-UHFFFAOYSA-N 472.770 5.004 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)c1 409300865 AQPLNSIOKNHLNM-UHFFFAOYSA-N 482.584 5.521 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc12 409319124 ALZCCLYFGLVZRH-INIZCTEOSA-N 489.373 5.610 30 40 JKEB CC[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409327860 XHZAKOAXFXYDCN-IRXDYDNUSA-N 499.453 5.798 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc(OC)c1OC 409340775 AXWZNDKSWGLBEC-NDENLUEZSA-N 457.935 5.005 30 40 JKEB COc1cc(Cl)c(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc1OC 409365200 XPDMQAMPTKBKKU-WCMJOSRZSA-N 470.956 7.523 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)CC)c(OCC)c1 1531326629 PQWBQMLDZWBUBU-WBILBPDKSA-N 486.410 5.570 30 40 JKEB C=C[C@H](CCCCCCC)[C@@H]1C(O)=C(C(=O)[C@H]2[C@@H]3[C@H](C)CCC[C@@]3(O)C=C[C@H]2C)C(=O)N1O 1772591535 DJJMSZCINCMJLQ-WMGPWDJYSA-N 459.627 5.120 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 702763 CTQBMWJOSBJIJE-DEOSSOPVSA-N 459.542 5.754 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 703117 JJKYKZXLAZFIPK-XMMPIXPASA-N 496.544 6.142 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O 1148199 CHBQXEPFAFUVJC-YVLHZVERSA-N 463.298 5.150 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCC)cc1OC 1434771 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Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4199730 LHWOTOQRFIGKNX-SOKVYYICSA-N 469.497 5.611 30 40 JKEB Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)c1 6193986 BJVZNQJEPOOBSC-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)c1 6442308 UKIOYFNKPBPFPP-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 8590170 AVWYQRLYYJDYOH-UHFFFAOYSA-N 491.516 5.608 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8838048 YRAUMGSNXYTQJN-QHCPKHFHSA-N 488.565 5.996 30 40 JKEB Oc1ccc(/N=N/c2cccc(Cl)c2)cc1/C=N/c1cccc(-c2nc3cc(Cl)ccc3o2)c1 8935127 DNTSHCADBDGBBB-STHZSOENSA-N 487.346 8.673 30 40 JKEB C=CCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nc2cc(Cl)ccc2c1=O 9085701 FWDSSWXSKFKPIX-UHFFFAOYSA-N 497.045 5.474 30 40 JKEB N#CCCn1cc(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c2ccccc21 9222599 BXCUDWHWBVGSQP-UHFFFAOYSA-N 490.032 6.557 30 40 JKEB COc1cc(-c2nc(SCc3ccc(C)cc3)c(C#N)c3c2CCCC3)cc(OC)c1OC 9246625 AJYNJPAFRHGWBU-UHFFFAOYSA-N 460.599 6.126 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)NCc1ccco1)c1ccccc1N2 9264417 SZCJASGDXKHFPR-MRDQGFSESA-N 469.497 5.749 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 9412050 HQDFAVYWOPXCIP-OWJWWREXSA-N 498.560 5.411 30 40 JKEB CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCC3)cc1 9907692 BSYATYCSEPKHDM-CVKSISIWSA-N 450.560 5.656 30 40 JKEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccccc4)[C@@H]3C2=O)sc2c1CCCC2 11666626 HZEMEAFFKBPSFH-VABKMULXSA-N 489.984 5.203 30 40 JKEB CN1CCN(c2nc3ccccc3nc2Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1 12560098 RCCQRWZZNGUOAQ-UHFFFAOYSA-N 486.579 5.924 30 40 JKEB CCOc1cc(/C=C/c2cc(-c3cccc(C)c3)n3c(nc4ccccc43)c2C#N)ccc1OC 13137222 YZHYGCKGZOHKMF-WYMLVPIESA-N 459.549 6.912 30 40 JKEB COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC 13568655 GFGQXOOQTYDPFE-FXAWDEMLSA-N 463.574 5.014 30 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Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102926211 ZPLZRGVFXKGMRP-IAMBOQNYSA-N 492.959 6.332 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 104051785 OWCDHEKWTFUWGE-ZYXJHMLYSA-N 478.379 5.446 30 40 JKEB CCCCCCCCCCCCCCCCCCOC(=O)NC1c2ccccc2Oc2ccccc21 104344239 VJBBQXWQFZMWKO-UHFFFAOYSA-N 493.732 9.869 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N/c4ccccc4)N(CCOC)C3=O)cc2C(C)=CC1(C)C 208519925 IRRALCICVRQIIN-HQKGYENSSA-N 475.658 6.267 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 222357354 UOCUAURUGNTJOU-RRWSVUHGSA-N 469.972 5.038 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)S2)cc1 408526923 ADCHLQYZBACCPP-HMAPJEAMSA-N 479.399 6.228 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Cl)c1OCc1ccc(C)cc1 408528886 FNNSZVVIAZNKET-XKZIYDEJSA-N 499.419 6.781 30 40 JKEB COc1ccc(/C=N/c2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)cc1OC 408719039 HBWZZMIONWVIIA-VVEOGCPPSA-N 496.475 5.710 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccccc1C#N 408737975 GYKQCRAPPHKOAS-CFRMEGHHSA-N 489.984 5.999 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)cc3)S2)cc1 408742769 SSKGLZAOZAJARJ-IWIPYMOSSA-N 455.539 5.428 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 408815009 STQLRTOXKAGGCA-MOSHPQCFSA-N 488.403 5.821 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\c4ccc(C)cc4C)c3C)sc3c2CCCC3)cc1 408816261 LAFGYOLESXYOQF-CAQPMQTCSA-N 495.692 7.963 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc([N+](=O)[O-])cc1 408887198 MKOPESPPALAAGC-VWLOTQADSA-N 496.519 5.305 30 40 JKEB CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 408897701 NTERBDOSXCNFHH-UHFFFAOYSA-N 472.423 5.821 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)cc1[N+](=O)[O-] 409011138 DTYDQLYNQRQDBF-LQKURTRISA-N 491.613 6.944 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(Sc4ccc(Cl)cc4)o3)c2C#N)C1 409083305 SJUPZJSRYDYCJS-FYDYWCEBSA-N 455.048 7.919 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409105420 JDIFFHPHMAFQHA-YBFXNURJSA-N 455.333 5.122 30 40 JKEB COC(=O)c1ccccc1/N=C/c1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1 409196074 YRVZAGDUVWGBCX-ZVHZXABRSA-N 459.487 5.068 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409215712 AIFMVQRBRNFVJK-DHRITJCHSA-N 469.881 6.715 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409236677 GCUVXAXZLMWJKT-LMCHCYRTSA-N 477.380 5.099 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc3ccccc3c2)S/C1=N/c1ccc(F)cc1 409251956 RKFPZSNHOLXTLS-FWJYUGCASA-N 482.580 7.182 30 40 JKEB CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409282368 OIADPLBUJJOOHQ-UHFFFAOYSA-N 484.468 5.007 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)o1 409284096 SHBKSPFKSDQQCK-UHFFFAOYSA-N 454.349 5.348 30 40 JKEB Cc1ccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2Cl)cc1 409291132 CAMSSGRZFFTRNG-UHFFFAOYSA-N 486.015 6.867 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)c(N2CCCC2)cc1C 409309140 CBTHFBYFZLOWBQ-UHFFFAOYSA-N 481.438 5.601 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)C2=O)s1 409333932 FZENDTUFQRPFJZ-TUPFBEPUSA-N 471.607 6.251 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC 409344790 HFBRIQVQKSEJLT-PXLXIMEGSA-N 453.629 6.235 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3cc4c(cc3Br)OCO4)c(C#N)c2-c2ccc(C)cc2)cc1 409354884 AVBUHJIGIKBIPU-AMVVHIIESA-N 499.364 7.344 30 40 JKEB COc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCC4=CCCCC4)c(C)nc32)c1 2222556 WFUIPARWMSVWKG-UXHLAJHPSA-N 492.583 5.384 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OCC)cc1 2413244 JJHIEKXSVBXYII-UHFFFAOYSA-N 483.572 5.431 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1Cl 2447068 IOKFOEUQUVCISC-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(Br)c3)nc2c1 3066583 RRAQLKSCJWOVDP-YSURURNPSA-N 462.130 7.020 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 4108286 ULQZFACPMBSSSW-KZKDCJJISA-N 474.026 6.786 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 6245943 OBZNVDIMMYQUTO-UHFFFAOYSA-N 480.549 6.235 30 40 JKEB CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 6472081 IOXXDQJJDAJVAL-UHFFFAOYSA-N 480.645 7.055 30 40 JKEB C/C(=N\Oc1ncc(C(F)(F)F)cc1Cl)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 8733499 JHTKZBPHNKKMQR-KNBZMSCYSA-N 475.776 6.763 30 40 JKEB O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1cccc(OCc2ccc(Cl)cc2Cl)c1 8857184 KIQMTNZONAIWHL-ORBVJSQLSA-N 497.205 7.655 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 8914167 RXXRDYYLOCSTBN-FQEVSTJZSA-N 473.312 5.390 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 8988200 VHSICAPUGBGEKR-OAQYLSRUSA-N 453.416 5.497 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1OC 9195388 IHZLBQMOZRCPAC-ZVBGSRNCSA-N 479.145 5.129 30 40 JKEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9234810 ULLWIRKOQXLTRR-QHCPKHFHSA-N 462.933 5.301 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 9419815 XPPKHENHNZRPEN-IMRQLAEWSA-N 463.489 6.649 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9464075 LGVDWYJKMGTJRI-MHZLTWQESA-N 483.564 5.402 30 40 JKEB COc1cccc(N(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c2nc3ccccc3s2)c1 9544663 JIWDXDRWRLGWSG-ACCUITESSA-N 471.538 5.594 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2C2CCCCC2)cc1 9791769 QAJXROAPPWLOLN-UHFFFAOYSA-N 493.658 5.612 30 40 JKEB N#CCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)c1ccccc1F 12577302 UVCOAMXWQCOTKO-UHFFFAOYSA-N 484.984 5.343 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 12652116 YLKWBLBOEIIOGO-RUZDIDTESA-N 463.364 6.814 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2nc(C)sc2c1 13306206 KPHSNWTVDIHGBB-JXAXBCJLSA-N 466.657 6.379 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(Br)cc1 14081371 XGWSXEMSVKDKTM-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB CCN(CC)C(=O)c1c(C)nc(SCc2cc(-c3ccco3)on2)c(C#N)c1-c1ccco1 14093313 JULQQLFOZPFNKY-UHFFFAOYSA-N 462.531 5.544 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc(OC)c1OC 15018394 FOQSUTJVWBATRK-HSIVCTKQSA-N 474.582 6.138 30 40 JKEB COc1cc(/C=N/Nc2ccccc2)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br 15018629 FDYIEKAFUGTOMU-VULFUBBASA-N 482.378 5.538 30 40 JKEB CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1O 16688214 UVZRZVBNFWAJKT-JBQSXSRFSA-N 482.792 6.699 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/Nc1ncnc2c1oc1ccccc12 19118702 BLHIDWGGYSDCDT-QPJQQBGISA-N 462.101 5.053 30 40 JKEB Cc1ccc2cc(C#N)c(N3CCCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)nc2c1 35314093 BAFIWOAOFVHQSX-UHFFFAOYSA-N 453.468 5.178 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C/N=C/c1cc(Br)ccc1O 35361872 NLXAIRBLZJOAOY-RQPBWBQDSA-N 488.510 6.738 30 40 JKEB biogenic O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccc3ccccc3c2)cc1 59105840 SDSAKTBUKNNHJD-PCLIKHOPSA-N 454.526 6.450 30 40 JKEB O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 98050555 ODMRCVFOZCGVCD-UHFFFAOYSA-N 459.264 5.539 30 40 JKEB O=C1C(Sc2nc3ccccc3s2)=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 100222827 JJZLBKDHUKDHNA-XHPQRKPJSA-N 497.022 6.000 30 40 JKEB CN(C)c1ccc(/C=N/c2ccc3nc(SCc4ccc([N+](=O)[O-])cc4)sc3c2)cc1[N+](=O)[O-] 100252148 RXNAGYMJWJSADE-ZMOGYAJESA-N 493.570 6.222 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N/c1ccc(Cl)c(Cl)c1 100499513 XDZMMCBPXSJHFH-AONURPCGSA-N 450.416 6.378 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3Cl)C2=O)cc1 100872646 PTUIHZDTBCTXDC-XLNRJJMWSA-N 460.064 7.485 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 102516359 FEFJAEOFGIKZDC-PMABHTPKSA-N 490.644 5.287 30 40 JKEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)cc1 102555547 VBSARBPPMGRIJZ-NREPNLDQSA-N 468.553 5.497 30 40 JKEB CCCCCCCCCOC[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 103008735 HHHLULUHBGEEKM-MQZWXTIWSA-N 466.659 5.999 30 40 JKEB CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(C(C)=O)cc1 105770308 WDEKDCFTEONBKN-FOFUNRBPSA-N 488.407 5.022 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 106095464 ZEBIKELWAZAQIX-WKULSOCRSA-N 499.479 5.875 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@]3(CC[C@@]4(O3)[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@H]3O[C@@]324)C1 118936183 MAEFYARHNICCEE-PNTYXYBFSA-N 472.710 6.692 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(OCC)c1OC 205654268 SEXBNCAWNWUMKE-UDWIEESQSA-N 461.942 5.851 30 40 JKEB CCCCCCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 408538798 BVRALKRQZZFWGD-UHFFFAOYSA-N 485.064 7.699 30 40 JKEB C=CCOc1c(Br)cc(/C=N\OCc2ccccc2C#N)cc1Br 408591160 ITOFJKPFZRZTDJ-JJFYIABZSA-N 450.130 5.199 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408703790 HERZYFOSVVUCJE-AREMUKBSSA-N 479.001 5.931 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(Cl)cc1 408738876 PNMQFAUVPCRGGJ-QRVIBDJDSA-N 499.419 6.781 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S2)cc(C)c1Br 408754109 DMOBOMAOMUDNAU-STZFKDTASA-N 479.399 6.750 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccccc1 408914209 WDKFFVXSGVLCPZ-OXOFAPQTSA-N 479.399 6.520 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)c(Br)cc1OCc1ccccc1 408981662 WBMSABMOPUZXLS-UHFFFAOYSA-N 464.363 5.431 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1cccc(C)c1 409024614 GMMPFFFVLOQEEO-LQKURTRISA-N 471.582 6.491 30 40 JKEB O=C1CCCC2=C1C(c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(CCCC1=O)O2 409076792 CHDURPURUWIESC-UHFFFAOYSA-N 476.441 5.423 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c2C#N)C1 409081453 PGIIVJZAPBESFQ-ZKJHFGPLSA-N 467.978 7.343 30 40 JKEB CC(C)CN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)c2ccccc21 409113433 FZPNFBZSWADGQG-JJFYIABZSA-N 477.391 6.987 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cn(CC)c3ccccc23)C1=O 409124517 IAUYBXSNGYZXNB-MOSHPQCFSA-N 452.963 5.858 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=S)N(Cc4cccnc4)C3=O)c3ccccc32)cc1 409140275 QXHODKZTLIGKIJ-MSXFZWOLSA-N 466.591 5.358 30 40 JKEB COC(=O)Cn1c(C)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409284395 UIWWWRQGHJWLGH-UHFFFAOYSA-N 490.519 5.128 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409302881 GWOQXTIQQJBSKR-MRXNPFEDSA-N 472.416 6.811 30 40 JKEB N#Cc1c(/N=C/c2ccccc2OCc2ccc(Cl)cc2)oc(-c2ccco2)c1-c1ccco1 409380944 KGBUEANNKRGHHJ-OKCVXOCRSA-N 468.896 7.654 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 678971 FOORBQMDFHFEIA-AVRWGWEMSA-N 481.976 5.282 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1ccc(C(C)(C)C)cc1 936871 FTXAIHFUMHHVCX-AREMUKBSSA-N 486.616 5.821 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1F)c1ccc(F)cc1 1414744 WJRAIFINYHGZDH-XMMPIXPASA-N 458.464 5.267 30 40 JKEB CC[C@@H](C#N)N(Cc1ccc(CN(C(=O)c2ccccc2)[C@H](C#N)CC)cc1)C(=O)c1ccccc1 1647932 TYYWABLLBGNNPH-NSOVKSMOSA-N 478.596 5.576 30 40 JKEB Cc1ccc2c(c1)c(/C=N/Nc1nc3ccccc3s1)c(C)n2CCOc1ccc(C(C)C)cc1 1838544 IAANPJPXFKMPLW-UXHLAJHPSA-N 482.653 7.516 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC 2088327 SXTMYIHRXFYEHJ-KWMCUTETSA-N 484.640 6.760 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2cc(Cl)ccc2Cl)c1O 3141686 AGUBZKKIPNJWSJ-IFRROFPPSA-N 467.972 6.373 30 40 JKEB CCOC(=O)c1cnc(SCc2ccccc2)nc1[C@H](C#N)c1nc(-c2ccc(C)cc2)cs1 3189989 VXZIKLZSYIXWJD-FQEVSTJZSA-N 486.622 6.033 30 40 JKEB N#Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)c(Cl)c2)cc1 3220946 VEXWXNUOGJFZRM-UHFFFAOYSA-N 466.353 5.483 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 8439960 JRCUJICKQHTINU-UHFFFAOYSA-N 493.632 6.952 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8973669 XSYISEKFZYEZBJ-RUZDIDTESA-N 498.604 6.520 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4cccc(Cl)c4)c3C)C1=O)cn2C 8990377 CEVDBKFJXCTWJK-BRJLIKDPSA-N 459.929 6.344 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)o1 9045244 SSRCBBYFBFMMIW-IBGZPJMESA-N 479.445 5.028 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1F)c1ccccc1 9123979 XWRJFCPDTGPRKR-HXUWFJFHSA-N 452.279 5.371 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 9270940 RNNRRFGVZQUQCL-QFIPXVFZSA-N 474.538 5.804 30 40 JKEB CCn1c(SCC(=O)NC2(C#N)CCCC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9515546 NKDTZZUDEXZWNR-UHFFFAOYSA-N 496.640 5.533 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(F)c(Br)c2)cc(Cl)c1OCC(=O)N(C)C 11335445 PPCPTCXLWIGWSQ-VMPITWQZSA-N 484.749 5.003 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2ccc(F)c(Br)c2)cs1)c1c(C)cccc1C 11335478 WUKJFJWIGIGYRC-CSKARUKUSA-N 473.367 6.242 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1 12652204 VKEWOQQUDFPETM-AREMUKBSSA-N 458.945 6.169 30 40 JKEB C[C@@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CCCC5)c(N)c3c(C(F)(F)F)c2C1 12857702 QBFHWZUOCKTSTO-SNVBAGLBSA-N 490.576 6.086 30 40 JKEB CCN(CC)c1ccc2c(C)c(/C(=C\C(=O)c3ccccc3)C(=O)c3ccccc3)c(=O)oc2c1 13475947 WSYWHVZENJTHAY-NCELDCMTSA-N 465.549 6.097 30 40 JKEB Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1 16730663 BTDIGZCUBNXFGN-UHFFFAOYSA-N 453.316 7.547 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCCC)cc2)cc1 16734889 YBZFYACCWYQKTC-VWLOTQADSA-N 473.525 5.412 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCc2ccccc2)c1 18181636 FGPXRJTZMFGGFV-PMERELPUSA-N 480.608 6.819 30 40 JKEB C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1[C@H](C)Oc1ccc(C)cc1 20367933 OKTHECZFTXYZGK-KRWDZBQOSA-N 492.626 6.057 30 40 JKEB CC(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1 27020396 IKVFHZCUBNABGC-PCLIKHOPSA-N 468.648 5.554 30 40 JKEB CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl 97958930 CWMLYUXOJSLHLC-SAPNQHFASA-N 455.068 5.579 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)NC2CCCCCCCCCCC2)cc1 100039398 ACBAXQTUXLDYHU-UHFFFAOYSA-N 458.731 9.001 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(I)c(C)c3)c2C)cc1 100212073 LSYVLCIJESLQEU-AFUMVMLFSA-N 486.353 5.934 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)cc2)S/C1=N\c1ccccc1 100275278 CLLUUYGGRXPHKX-BDOZFWBASA-N 488.565 5.214 30 40 JKEB Cc1cccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c1 100529600 IZJABCMRIBEIHY-WEMUOSSPSA-N 482.525 5.246 30 40 JKEB Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 101379560 MFRIGXQZFJKIOA-SXTXFEDFSA-N 482.609 5.679 30 40 JKEB CC(C)(C)[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@H]2C1 105322476 OQKCDFWHWJHSTC-ZQEBRTOISA-N 482.624 6.928 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccccc3F)c2)C2=C1CCCC2=O 107691639 ASNNIFPPIMBKBH-UHFFFAOYSA-N 488.559 5.277 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C#Cc4ccccc4)OC(C)=O)[C@@H]3CC[C@@H]2C1 118914940 GUVMUMWXSXVALS-CEWMMMNKSA-N 476.657 6.314 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2OC)c1 139024339 BAPKTIYIQDJDGV-UHFFFAOYSA-N 482.621 6.350 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(OCC)c1OCC 215267653 NRSVMDCNYREMTO-FYJGNVAPSA-N 475.969 6.242 30 40 JKEB C#C[C@]1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)[C@@H]1[C@@]2([C@H]3c1ccccc1)[C@H]4c1ccccc1 239274714 APLDYJHJWKOWPY-RJRAZGDHSA-N 494.638 6.151 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc(Cl)cc1 408593821 RNPVFMGFOMUXPH-LGJNPRDNSA-N 475.328 6.430 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OS(=O)(=O)c1ccc(F)cc1 408734861 GIZJYAUEJDSODY-VULFUBBASA-N 470.547 5.165 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/Nc3ccccc3)c2-c2ccccc2)cc1 408740401 BQLFPXIKCRQJSC-AWSUPERCSA-N 457.577 7.656 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 408758248 HWNXDVYSMPMUQO-IXWSDTCWSA-N 455.513 5.103 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)S2)cc1 408758488 KYUNCTJKHUYPAI-BKUYFWCQSA-N 459.483 5.014 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(Br)c3)S2)cc1 408763387 NOOMQWZCHAXJJV-BOPFTXTBSA-N 476.783 5.459 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3cccc(C(=O)O)c3)c2C)ccc1I 408776562 VXXUUCFJPGYYAR-FSJBWODESA-N 458.299 5.456 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OCC)c(OCC)cc1Cl 408846670 YECHFBGBMIPWHF-QFIPXVFZSA-N 467.949 5.269 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3ccccc3)C(=O)N2CC(C)C)cc1 408915426 YGWYKVJMUCDGPE-GIEPNVOJSA-N 456.611 6.834 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)cc1 408956853 ZVXBZUIVVWWXMA-NHDPSOOVSA-N 481.961 5.346 30 40 JKEB CCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)SC1=Nc1ccccc1 408966374 LGSDWICOFPQWOF-CQFHQSLKSA-N 485.697 7.796 30 40 JKEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1cccc(Cl)c1 409079659 LPIBJHDZEBRMIZ-FYJGNVAPSA-N 470.978 5.153 30 40 JKEB C=CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2 409089586 JDOAONPJGVMFHK-JXBYXGIRSA-N 472.654 7.467 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409200637 JBMPKXBRBPELMT-UVHMKAGCSA-N 457.357 6.387 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccc(C(F)(F)F)c1 409296697 RADVJFZWWZLCHZ-UHFFFAOYSA-N 467.834 6.364 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409302319 DCYWLRLXVWWNJP-UHFFFAOYSA-N 466.541 5.547 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC#N)c2)cc1C(C)C 409308228 XSTATVCQPHDPMS-UHFFFAOYSA-N 480.568 5.679 30 40 JKEB N#CCn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409308376 XIEKERVQLLLXMU-UHFFFAOYSA-N 471.442 5.443 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)SC1=S 409339873 MFMGPPZPJUUVGB-WQRHYEAKSA-N 480.836 6.069 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 2068551 FGOSVHBBXNGZTJ-JAIQZWGSSA-N 496.888 5.840 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)cc(OC)c1OC 2157916 FCPCPAZFWNVBLV-WNFQYIGGSA-N 487.335 6.214 30 40 JKEB biogenic COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c1OC 2401104 KTPUYMZLPHIWNV-MTJSOVHGSA-N 481.298 5.302 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc([C@H](C)CC)cc1 2412940 AYQZILOHSAQFPO-HXUWFJFHSA-N 481.644 7.076 30 40 JKEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)(C)C)cc2)C3=O)cc(OC)c1OC 2419779 OSUGCLTYGMVZNQ-QRVIBDJDSA-N 488.536 5.845 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C 2501998 ZSVATJXGSDARGN-VWLOTQADSA-N 456.542 5.266 30 40 JKEB N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1 3233161 JPTTXVPRNYBZEW-UHFFFAOYSA-N 486.325 5.331 30 40 JKEB O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2 4078107 BZQIHFFZGNWTKN-CPJLOUKISA-N 469.799 7.626 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3ccccc3)C4)ccc21 4080922 ZTUGZTSDLGUPSJ-NHRFMIRVSA-N 483.615 7.794 30 40 JKEB CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC[C@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 5223684 SHBFRAVLHSPWTB-NGOKVRLYSA-N 484.596 5.505 30 40 JKEB biogenic,in-vitro Cc1ccc2cc(/C=C/C(=O)c3c(-c4ccccc4)c4ccccc4[nH]c3=O)c(Cl)nc2c1 6442620 IZXGQPOIHVICMT-BUHFOSPRSA-N 450.925 6.601 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)c(-c3cccs3)c2C1 8451015 IHNGZTNTVLSGIT-INIZCTEOSA-N 479.646 6.703 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1Cl 8456260 VTHVJYRXZYGARO-SANMLTNESA-N 491.418 7.450 30 40 JKEB biogenic,in-vitro C=CCn1c(SCc2cccc(C)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1 8671146 PTDDPLOQWXWBDK-UHFFFAOYSA-N 476.553 5.701 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 8782019 FGRWTNWJMIPCPC-NGQYFAPUSA-N 472.741 6.606 30 40 JKEB CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 8951433 MXLPXZMYCXVVDI-XNQWGTPPSA-N 478.043 5.102 30 40 JKEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9043122 FOTFACDTTFDNPJ-NXLSWJSLSA-N 483.008 5.058 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(Br)c2)sc1C 9123748 ABPZCNRRTSRJJQ-GOSISDBHSA-N 469.360 5.305 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCc1cc2c(cc1Br)OCCO2 9222776 QJBAELJCEYCZRI-UHFFFAOYSA-N 492.370 5.008 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 9490989 PXBWGGNOCHCWAJ-GOSISDBHSA-N 488.396 6.200 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 9592535 CDWSHQOHXUSSOT-UHFFFAOYSA-N 490.532 5.240 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccoc1C 12777656 WMGQGKVGVIUCPS-SFHVURJKSA-N 458.587 5.669 30 40 JKEB CCCS(=O)(=O)C/C(=N\c1ccc(Br)cc1)Nc1ccc(Br)cc1 13371205 GAMORIPEDRKPRY-UHFFFAOYSA-N 474.218 5.179 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 13548531 SKPYADFWXAONIO-NDEPHWFRSA-N 493.559 6.254 30 40 JKEB COc1cc(C2=C3C(=O)CC(C)(C)C[C@H]3c3c(ccc4ccccc34)N2)ccc1OCc1ccccc1 15277293 SIBPHMAXTGCZEK-VWLOTQADSA-N 489.615 7.737 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/c3ccccc3)c3ccccc32)c(C)c1 16284891 PBJSKFHQRQXFRA-TWJQNCOXSA-N 482.583 6.257 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 33930715 QCZJTGCLIZURTA-QAZDYGKNSA-N 493.575 5.546 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 33932446 CTBCVCBQDBCCCY-WHFJQLBOSA-N 481.614 5.469 30 40 JKEB O=C(/C=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1Cl 34782522 DSEFPOKRCCMLAJ-KXFIGUGUSA-N 466.733 6.392 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 35164860 CXAONEAFPABVMA-SANMLTNESA-N 482.536 5.006 30 40 JKEB C=CCN1C(=O)/C(=C/c2c(-c3ccccc3)nc3sc(C4CCCCC4)nn23)SC1=S 41074239 VMIOOJIYRYSNRJ-JXAWBTAJSA-N 466.657 5.893 30 40 JKEB C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 100741366 IDKGHWGKWDZODC-RSFGNVSYSA-N 451.695 8.929 30 40 JKEB biogenic CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 102368768 DXHSBVJZQQXZLU-WOOAAIBNSA-N 454.935 5.210 30 40 JKEB Cc1ccc(/N=C2\S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(C)c(C)c2)cc1C 102960603 LDAHZGQJQFAWOI-ZOFQJYITSA-N 483.559 7.286 30 40 JKEB C(=N\N=C(C(=N/N=C\c1ccc2c(c1)CCC2)/c1ccccc1)\c1ccccc1)\c1ccc2c(c1)CCC2 104139948 ZHJQGGYJAPELOK-YTVSJEDUSA-N 494.642 7.011 30 40 JKEB Oc1c2ccc(/N=C\c3ccccc3)cc2nc(/C=C\c2ccccc2)[n+]1/N=C\c1ccccc1 104250017 YHFTXWMWQBTWMQ-KOFZJTPJSA-O 455.541 6.031 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc6ccccc6c5)C(=O)[C@]4(C)CC[C@H]32)C1 253536042 DZYXGWASXRYMFK-XKCRRQNXSA-N 468.637 7.297 30 40 JKEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1ccc(Br)cc1 408560192 DBLZJCRMWXHZPP-UHFFFAOYSA-N 451.434 5.470 30 40 JKEB COc1ccc(Cl)cc1/C=C1\SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O 408758812 RPCUQMVBLWOEBE-SXGWCWSVSA-N 451.773 5.620 30 40 JKEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C(=O)N1C 408852849 JLOFSGWPQDJFNA-YSHZOFOISA-N 452.319 5.013 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 408866818 IRNROXZUHWPSRE-ODLFYWEKSA-N 473.779 6.563 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O 408874834 DHJMVEDQJMEIER-DEDYPNTBSA-N 454.309 6.131 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1Cl 408885762 AJGJIDHIYVKXQV-BHGWPJFGSA-N 491.287 5.843 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1Cl 408915607 YWPQEZPJBQMTHH-YNTCVYINSA-N 479.001 6.470 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 408917664 ZNXAFMROHSEGKK-LICLKQGHSA-N 452.746 5.895 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc(Cl)c1O 408918615 MSHLZWDVTUNEPM-VDJWSQCXSA-N 454.935 5.842 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(Cl)c3)c(OC)c2)C2=C1CCCC2=O 408919794 CLZSCKWEXIOGTB-UHFFFAOYSA-N 492.015 6.361 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2c(OCc3cccc(Cl)c3)ccc3ccccc23)c([N+](=O)[O-])c1 408935968 FIKWZDVYJMLDQD-WGARJPEWSA-N 476.876 6.335 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc4c(cc3Cl)OCO4)c2C(=O)NCc2ccco2)C1 409080502 DXCZUEREBIMCBE-RRUNVIDZSA-N 499.032 6.555 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Br)c2)S/C1=N/c1ccc(OC)cc1 409251163 TUDROXPVBFJFBV-ODJLBJFPSA-N 467.772 5.441 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)CC)c(OC)c1 409275490 JRVFKYVJJHKZEW-ZDUSSCGKSA-N 492.801 5.443 30 40 JKEB C#CCOc1ccc(Br)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409276318 PQRBWBJIDTXRDQ-UHFFFAOYSA-N 498.336 5.466 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccn1 409296111 HCVZHQBRLJYXTD-UHFFFAOYSA-N 493.954 6.148 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(F)cc1 409300411 YVVFSRDQTDYLIK-UHFFFAOYSA-N 476.511 6.239 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc2c(c1)OCO2 409302419 DWNWLOAPDNUHGQ-UHFFFAOYSA-N 488.297 5.183 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccc(F)cc4)o3)cc12 409307161 TYEVVMJTWYXDPG-UHFFFAOYSA-N 479.467 6.100 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Cl 409320792 RDGTUCGKEXISIY-LBPRGKRZSA-N 478.774 5.225 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409355675 DOLZDSYOHVITKI-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB CCN(CC)C(=O)c1sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(C#N)c1C 995743 IYVLINKCJAUSHO-QFIPXVFZSA-N 463.628 5.882 30 40 JKEB COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC 1076856 ZHDPUBMEEQXBKK-ADXZGYQBSA-N 470.569 6.000 30 40 JKEB Cc1ccc(C(C)C)c(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)c1 1868327 IHRXWNIHFVWFME-UXHLAJHPSA-N 482.653 7.598 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl 2068559 UJSDAZOHLSZXLC-UUYOSTAYSA-N 485.392 6.473 30 40 JKEB C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 2183173 BPCQATSRSWGAFC-OAHLLOKOSA-N 489.504 6.599 30 40 JKEB CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 2250039 MZNBQDAGBLCVNY-OCSSWDANSA-N 456.594 5.266 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OCc2c(Cl)cccc2Cl)c1Sc1ccc(Cl)cc1 3052400 RAUNUDCPELVCEX-JQAMDZJQSA-N 494.753 7.101 30 40 JKEB C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4sc5c(c4C#N)CCCCC5)c23)C1 3291547 JYUYRQQODAQLJE-ZDUSSCGKSA-N 468.673 5.749 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCCCC3 3483426 KWYPDPVQQSMQFK-INIZCTEOSA-N 453.633 5.057 30 40 JKEB CCCCCC(O)(CCCCC)CCCCCCCCC1=C(O)C(=O)c2ccccc2C1=O 4216702 WDRMAASVELIXJW-UHFFFAOYSA-N 456.667 7.890 30 40 JKEB Cc1onc(-c2c(F)cccc2Cl)c1/C(N)=N/OC(=O)Nc1cc(Cl)nc(Cl)c1 4288434 NQLHCOMTMYCBKM-UHFFFAOYSA-N 458.664 5.013 30 40 JKEB CN(C)c1nc(N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)nc(Nc2ccc(F)cc2)n1 8872970 HNGJBPJJMDRCGM-ROTLSHHCSA-N 496.890 5.088 30 40 JKEB O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)c1cccc2ccccc12 8926080 LOUQJDNADCMJKU-RVTVNDEUSA-N 478.595 8.092 30 40 JKEB COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N 8934142 OZLHIOHWBXMVOC-CYXNTTPDSA-N 465.940 5.633 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 9008556 ITPWXPXOVMWZHO-RUZDIDTESA-N 498.604 6.601 30 40 JKEB COc1cccc(/C=C/C(=O)c2c(C)nc3ccc(Br)cc3c2-c2ccccc2)c1 9044783 YQTQYHBGIZAZTR-SDNWHVSQSA-N 458.355 6.877 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 9272785 BHVDRCGPQYGLGS-QHCPKHFHSA-N 476.370 5.579 30 40 JKEB C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1-c1ccccc1 9334269 QLQMWSVMIIJZNW-UHFFFAOYSA-N 450.589 5.564 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc(Br)c3)ccc2O1 9374791 GLSDZWJNAITYHF-BUXKBTBVSA-N 497.370 5.012 30 40 JKEB Cc1csc(C2=C(N)N(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]43)CC2=O)n1 12296895 CEPNGHGFYWXADQ-KEKPKEOLSA-N 463.691 5.797 30 40 JKEB biogenic COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C#N)CCCC2 14279068 YUHOHSQGWMEQDQ-VOTSOKGWSA-N 496.224 5.684 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)o1 14408042 SQMJMESKVOHLCY-PRCJZZLJSA-N 469.500 5.044 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2F)c1 14494494 ZQRMOFHYYKKQST-UHFFFAOYSA-N 474.941 5.121 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(-c3ccccc3)cc2)NCCc2c[nH]c3ccccc23)n1 14671504 GMGNBRARHJZQEP-UHFFFAOYSA-N 488.595 5.682 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(/C=N/c4cccc(O)c4)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1 15133768 OZMCLVGDXHGLSR-VKVUBDOKSA-N 470.528 5.346 30 40 JKEB COc1cc([C@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)ccc1OCc1ccccc1 16136719 XFKUSFBRRBBNLC-FUGGPRTCSA-N 493.563 5.971 30 40 JKEB Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)c1 20891052 IHGVTRXQGXYGPY-UHFFFAOYSA-N 474.948 5.674 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080790 NCKMYVBBVSZZGJ-VWLOTQADSA-N 478.633 5.221 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc([N+](=O)[O-])c(Cl)cc1Cl 34144961 BRVWVMGQXVARIS-DEOSSOPVSA-N 467.352 7.364 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc(Br)c1O 59224270 NOZNXNHTTJJXNI-CHHVJCJISA-N 453.745 5.017 30 40 JKEB O=C(Nc1ccccc1Br)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573819 LGDVRRAECLNBGT-QMMMGPOBSA-N 484.059 5.423 30 40 JKEB CCCCCCOc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(OCCCCCC)cc3)C2=O)cc1 96399844 BLMHVKMMLYTUDV-UNVYMFJTSA-N 489.700 7.586 30 40 JKEB O=C(Nc1ccc(C(F)(F)F)cc1)/C(=N/Nc1ccc(C(F)(F)F)cc1)C(=O)C(F)(F)F 100405158 RXGKWWPRWYQXRP-VVEOGCPPSA-N 471.279 5.262 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 102488032 MLHCATKMDVZLPA-TXTDGAROSA-N 490.559 5.591 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102498747 UUYOIECOKLLEID-KQAPWQHSSA-N 498.604 6.328 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 102927829 JSMRTIIVKGUKOA-IUKMQXEJSA-N 478.633 5.065 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F 103526330 DWHRMZIEGGXSDU-UHFFFAOYSA-N 478.621 11.031 30 40 JKEB Oc1c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cccc1-c1ccccc1 103760671 AYCAUVBBUJHBCK-WKULSOCRSA-N 459.332 7.925 30 40 JKEB CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC 103836424 ORLIFRJRAMADMX-MSUUIHNZSA-N 464.819 10.878 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\[C@H](CC)CCCC 104378984 WMLREYKLSMRNEJ-SJCFVWOQSA-N 453.825 8.914 30 40 JKEB CC(=O)O/N=C(/C)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C 118918372 FVBBCEGWZXAGFB-BIEYXBBYSA-N 491.628 5.861 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)S/C1=N\c1ccccc1 223554669 QHLQCPWXLFRSFE-QLGAGMGSSA-N 461.675 7.201 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1cccc(F)c1 408532041 NJBPIDBYGPIDRQ-IWIPYMOSSA-N 462.546 6.003 30 40 JKEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc(Cl)cc2)ccc1O 408721001 HXDGAAPNNBWEJJ-BHGWPJFGSA-N 456.727 5.882 30 40 JKEB Cc1sc2nc(-c3ccc(OCc4ccccc4C#N)c(Br)c3)nc(O)c2c1C 408733831 AVAFILOHPGTURB-UHFFFAOYSA-N 466.360 5.894 30 40 JKEB O=C1NC(=Nc2cccc(C(=O)O)c2)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408818706 QFPNOFGEWJTZAE-QRVIBDJDSA-N 487.968 5.933 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408906696 DGPPKOZOYTZXQR-DRSSFZSDSA-N 465.622 6.930 30 40 JKEB CC/N=C1/S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)N1CC 408932849 ZZBAOZUYSOARKQ-VCICBFQVSA-N 450.991 6.384 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1Br 408935992 FKKKGSVYYWWKED-BACCJKGJSA-N 483.409 7.038 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Cl)c1 408945765 XFIBUUPLAWAYHZ-MSXFZWOLSA-N 454.870 5.798 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Cl)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408946550 YWNGZPMGKBDFFT-JJFYIABZSA-N 471.813 5.090 30 40 JKEB CCOc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)ccc1OCc1ccccc1 408979481 QZXSUHPDLJVMNE-UZWMFBFFSA-N 496.676 8.586 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 409031435 AQAWAUYOKRCCSJ-FLUNURKVSA-N 463.180 6.286 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2C#N)C1 409163591 UNYUJVTVVNTDFG-MKCCAMSKSA-N 488.657 5.335 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 409174448 UDEDRNMDGXCCKV-SSDVNMTOSA-N 458.499 5.111 30 40 JKEB CCOc1c(Br)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409231190 IHAQYEBFWSPPGG-UQACLUTFSA-N 479.371 5.619 30 40 JKEB CC(C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409281620 FBSOVXDKNMLOEB-UHFFFAOYSA-N 485.426 5.192 30 40 JKEB CC[C@H](C)Oc1ccccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409333876 KDPQZBDEHJSQRZ-CVEARBPZSA-N 456.384 5.732 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c(C)n1-c1cc(Cl)ccc1Cl 409383410 XOWUBPJSXLTDPX-AMVVHIIESA-N 490.346 8.136 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 1531263566 YSKJSTYXOUYSMF-ZKJHFGPLSA-N 498.808 6.777 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(F)cc1 882720 ATKGBGXGJZBGSV-RUZDIDTESA-N 469.512 5.536 30 40 JKEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(I)cc1 977282 XWJSGPFNFAODJO-UHFFFAOYSA-N 453.279 5.161 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2Br)ccc1OCc1cccc(C(=O)O)c1 1101705 ZEAIIQNNZOHMKU-DHRITJCHSA-N 454.320 5.794 30 40 JKEB CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Br 2202662 ZPKDJLIBXUWNLF-UHFFFAOYSA-N 472.423 5.915 30 40 JKEB Cc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)c1 2729968 MANFRULZLDJPJL-XOFWUJAUSA-N 463.990 5.809 30 40 JKEB N#Cc1cc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc2cc1C#N 2766421 AXEIDFPQWRYUEU-UHFFFAOYSA-N 490.158 6.232 30 40 JKEB O=C1[C@H](C/C(O)=N/Cc2cccs2)N=C2c3ccccc3N=C(SCc3ccccc3Cl)N12 2967763 QVTSVVMFZZEKOK-FQEVSTJZSA-N 495.029 5.840 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(OCc2ccccc2F)c1 3669492 AWMCIGGIJAPHTE-HKBQPEDESA-N 477.579 7.867 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12 4083578 WDLKAIWGJAOVAE-YDZHTSKRSA-N 472.501 5.629 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)ccc1OCc1ccccc1 6906964 DDYADIOKOJFAND-KEIPNQJHSA-N 484.555 7.823 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C\c2cc(O)ccc2Br)C(=O)N1c1ccccc1C 8396125 ICPAJAORVHVTMP-PZFZXBCHSA-N 479.399 6.580 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@@H](O)C[S@@](=O)Cc1ccccc1 8925966 VELFMEKTXQNGAD-GSTQUKTASA-N 490.675 5.751 30 40 JKEB CC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 9019785 UTPGHJHEAGQVEP-DAMKXSJNSA-N 466.404 5.846 30 40 JKEB COc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)cc1 9052020 NFZOKQHQWBJYGL-RMORIDSASA-N 495.325 5.519 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC/C=C/c4ccccc4)c3C)C2=O)c2cc(OC)ccc21 9422231 NWGXKXFINXVSOJ-OVBDTSCISA-N 465.549 6.687 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccccc3OC)S/C2=N\c2ccccc2F)cc1 9850581 XXIGQDRYGXDRJP-SBGXGKRISA-N 493.560 5.003 30 40 JKEB CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 12349900 DVLLZHNLKTVYJU-GDJIYFAZSA-N 488.653 6.570 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\[C@@H](C)c2ccccc2)c1 13286059 ICHOFGVAJRZUAC-IBRFUCELSA-N 457.624 6.603 30 40 JKEB CC(C)(C)c1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(C(C)(C)C)c1O 15016378 WTJHIXLJNKZFNP-ZALFHLGZSA-N 484.665 7.796 30 40 JKEB CCCCCCSc1nc2ccc(N/C=C3\C(=O)c4ccccc4O[C@H]3OCC)cc2s1 16638398 HBLIJLUAQFUYPE-KRNATXNASA-N 468.644 6.902 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(C(C)(C)C)cc2)NCCc2c[nH]c3ccccc23)n1 18081761 DTCTTZBPIWZIOC-UHFFFAOYSA-N 468.605 5.313 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OCC 19890660 OMDWMZFBBXUSJN-UHFFFAOYSA-N 495.616 5.254 30 40 JKEB COc1cc(-c2nnc(S[C@@H](C#N)Cc3ccccc3)n2-c2ccccc2F)cc(OC)c1OC 24755343 UOYIQRUYXBTXDY-LJQANCHMSA-N 490.560 5.326 30 40 JKEB CC(C)c1ccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)cc1 28219447 XVGYZVJYSWUDFJ-WKULSOCRSA-N 476.045 7.677 30 40 JKEB Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)o1 32999860 VOQAGVLKUPSTGX-UHFFFAOYSA-N 454.530 5.016 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 33661498 VUTPWWPGTNUPIB-UUYOSTAYSA-N 496.394 7.027 30 40 JKEB CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC 33718996 KYQWYQZJKUDASD-UHFFFAOYSA-N 465.634 6.237 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc12 35973822 OSYCOFVSIRMMKT-DZJGSNNOSA-N 495.619 6.552 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3ccccc3Cl)nc2-c2ccc(Cl)cc2)cc1 59463713 GJOXVFITSQVQII-DHRITJCHSA-N 454.338 7.443 30 40 JKEB CC(C)=NNc1nc2cc(C)c(NC(=O)C(C)(C)Oc3ccc(Br)cc3)c(C)c2s1 72228887 OPGLLBGQFRGUQC-UHFFFAOYSA-N 489.439 6.279 30 40 JKEB Cn1c(=O)c(C(=O)/C=C/c2ccc3nccnc3c2)c(-c2ccccc2)c2cc(Cl)ccc21 95116043 CHSNFGXMSPUOLH-XYOKQWHBSA-N 451.913 5.698 30 40 JKEB CCCCCCCCCCCn1c([C@H]2CC(=O)N(c3cccc(OC)c3)C2)nc2ccccc21 98044707 FXSGDWSTHFNKJM-QHCPKHFHSA-N 461.650 7.096 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1 102430567 YHEUAYNCMSURMU-NHFXJNLRSA-N 475.551 5.327 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C 102433126 RKOPEEGQBBTZOJ-IUKMQXEJSA-N 474.532 5.330 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 102554457 YMLUMKVZAOIIML-HOGKFDNTSA-N 476.504 5.763 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 102708130 IPQCYLKUYIPQSD-JBCNATCCSA-N 497.345 5.161 30 40 JKEB Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\O 104298095 MMLFXOGJGBIQEQ-BQFSFUPHSA-N 498.535 5.066 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(OC)c1O 106712170 LRHBFHDZZVUIPP-ZDLGFXPLSA-N 450.343 5.673 30 40 JKEB C=CCOC(=O)c1cc(Br)c(-c2cc3ccccc3oc2=O)c(Br)c1 226357490 KUWQAIHOEAXCQU-UHFFFAOYSA-N 464.109 5.328 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609307 NBYMYOUPDJRGDD-WVNFKHTOSA-N 488.800 8.891 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccc(C)cc1 408529521 IJJPSBVUESDEFX-HMAPJEAMSA-N 464.974 6.128 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(Cl)c4)c3)S2)cc1 408533655 RFSNATONSFXHND-QRVIBDJDSA-N 492.000 5.866 30 40 JKEB CCCCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccc(C)cc1 408914646 VMVOUXUJFMMXIU-RRJMXWIWSA-N 489.435 6.179 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C#N)cc1 408917595 YCFINKGHOQRMQM-PLUIPBISSA-N 478.577 6.363 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCc1ccccc1 408919830 CZVBRLSMNMZLDQ-UHFFFAOYSA-N 471.597 6.098 30 40 JKEB Cc1ccc(COc2cccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)c2)cc1 408972860 GPOZDIRDVGONRE-BBQFQXQASA-N 476.601 7.383 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4cccc5cccnc45)o3)S2)cc1 408988380 DIBMARYKORJRLH-ZHZULCJRSA-N 459.552 5.879 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409014455 PJCWWYCVOSBKKC-HZHRSRAPSA-N 485.496 5.008 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC1=Nc1ccc(Cl)cc1 409022207 JFDNRBAOWFYDRH-HRXHUYTNSA-N 491.490 7.830 30 40 JKEB COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(Cl)cc3Cl)sc1C2 409050014 ZLPRUJMMDQARQX-GZIVZEMBSA-N 454.176 6.543 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1 409087930 VBUCKAYGQVBLOQ-TVEVAFHQSA-N 495.486 7.665 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2)cc(OCC)c1OCc1ccc(Br)cc1 409112759 CUKOPVDKAWWKQM-UHFFFAOYSA-N 466.419 7.076 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)cc1 409210994 LJPUZPCDMZXXIP-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB C#CCOc1c(I)cc(/C=N/c2ccc(C)c(Cl)c2)cc1OCC 409212090 OVHDALLIRLJDDP-WSDLNYQXSA-N 453.707 5.414 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC)c(OC)c1 409280062 AMNUTXSEUBXDFE-UHFFFAOYSA-N 478.774 5.054 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC 409312585 FPRDEKRVVOEIIT-NSHDSACASA-N 493.745 5.125 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc(F)c2)c1 409320081 BQQRJEZFGSNFOU-UHFFFAOYSA-N 494.364 5.712 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)s1 409335535 JUFAGCJWTLXIBN-VEPWRKEPSA-N 460.924 5.340 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(CCC(=O)O)ccc1OC 585263951 PVAVQXWZOVLAPE-BYJJWCKGSA-N 457.010 6.972 30 40 JKEB CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccccc2)cc1 685694 KSXUUEVWOWFWOE-QXNWPYRLSA-N 479.624 6.453 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])c1c(O)nc(SCc3ccccc3F)nc1N2 959840 CXFYPBMFSRRBPO-IBGZPJMESA-N 478.505 5.086 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1797161 PRNJFJOQDBKRGK-UHFFFAOYSA-N 485.653 5.894 30 40 JKEB CC(C)(O)C#Cc1ccc(C(c2ccc(C#CC(C)(C)O)cc2)(C(F)(F)F)C(F)(F)F)cc1 2303250 DPGRPVQLJRXINN-UHFFFAOYSA-N 468.437 5.342 30 40 JKEB COc1cc(/C=N/c2c(C#N)c(CC#N)nn2-c2ccccc2)cc(Cl)c1OCc1ccccc1 2775722 DXENHHHLAWBYDP-KBVAKVRCSA-N 481.943 5.802 30 40 JKEB Cc1nn(C[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)c1Br 2791037 ZRORQEDCVXIJDY-SWLSCSKDSA-N 477.472 5.621 30 40 JKEB Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Oc1cccc(C(F)(F)F)c1 3134451 RVZLISJAAYQDRJ-UHFFFAOYSA-N 465.300 5.781 30 40 JKEB Cc1ccc(C(c2ccc(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)c2ccc(C)o2)o1 4280961 JZEIRGAQTRXSHW-STBIYBPSSA-N 466.493 7.588 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)c2C#N)cc1 6246548 JQECEIKOMXAVIG-IBGZPJMESA-N 484.024 7.368 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 6280419 JFMHHDDCYSDWFJ-OAQYLSRUSA-N 493.632 7.032 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cccn3-c3cccc(C(F)(F)F)c3)S2)cc1 8395854 KQXQNOOYMGJHQA-XSFVSMFZSA-N 457.477 5.786 30 40 JKEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 8426778 KBSWBBDWSWSRAV-GUMONVLZSA-N 473.598 5.473 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8994401 IKDWRBVICZIYRH-MHZLTWQESA-N 492.616 6.046 30 40 JKEB biogenic CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 9042065 YAXHDTPJTDNMLF-NRFANRHFSA-N 492.578 5.548 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(N(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 9433976 MVFIWZRWFFMLHS-QFIPXVFZSA-N 458.602 5.409 30 40 JKEB biogenic COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)cc1 9483157 XBLCOFWIHFFTTL-SSEXGKCCSA-N 495.623 5.628 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)sc2c1CCCCC2 9545824 UXPSJKLHOKIYJQ-UHFFFAOYSA-N 485.944 5.334 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2Br)C3=O)cc1 9577213 AMHKZDNHJZYZCT-MTJSOVHGSA-N 471.328 5.141 30 40 JKEB COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc3ccccc23)S/C1=N\c1ccccc1C 9597061 RKIMPOMVFQENNC-VFYDMCDDSA-N 461.587 5.143 30 40 JKEB O=c1oc2ccc(Br)cc2cc1-c1cnc(N/N=C/c2cccc(Cl)c2)s1 9730563 YFAOCINGIWGCMP-NUGSKGIGSA-N 460.740 5.778 30 40 JKEB Cc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)c1 9850729 WOXDWDRSBJKJKA-SBGXGKRISA-N 461.562 5.337 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@H]12 12653400 CAUWLWJBCKQXGA-FZFMXQKPSA-N 459.630 6.012 30 40 JKEB biogenic COc1ccc(-c2cc(-c3cccc(F)c3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 13574121 ZNZUEFUMMCGHJC-UHFFFAOYSA-N 485.496 6.307 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 14133375 YVKPXVGUADTHON-UHFFFAOYSA-N 458.587 5.490 30 40 JKEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(=O)n(Cc2c(F)cccc2Cl)c1 15883054 SEBSPMYOKJKOOF-UHFFFAOYSA-N 492.778 5.979 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCCCC3)cc2)c1O 16194708 XJPVAKFNPHWTQI-WSDLNYQXSA-N 468.189 5.667 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1 17179707 XYQBTTPRQOWRMS-JPZYQRIQSA-N 496.607 6.323 30 40 JKEB c1ccc(N/N=C(\CSc2ncc(-c3ccccc3)n2-c2ccccc2)c2ccccc2)cc1 18194189 UHFXMTRRDSGOPG-QVAGMWBUSA-N 460.606 7.148 30 40 JKEB Cc1nc(COc2ccc3ccccc3c2)sc1/C(O)=N/c1nnc([C@H]2CCCO2)s1 27912543 PEHGKXJGOHWQIQ-QGZVFWFLSA-N 452.561 5.523 30 40 JKEB CC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2cccc3ccccc23)C1=O 31870557 MKAPURLHYYUIIC-IVCJTWACSA-N 496.430 5.855 30 40 JKEB O=C(CO/N=C\c1cc(Br)ccc1OCc1cccc(F)c1)Nc1ccccc1 33698555 FMTWJNOJLKTECS-MXAYSNPKSA-N 457.299 5.156 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 33787575 ROYPSNAIRNKYSB-HNNXBMFYSA-N 461.418 5.863 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1CC 59104800 GKEPZZYDVVSJQJ-HSVKZCTASA-N 453.366 6.024 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 100103552 YLOIPQJABDQOLA-UZWMFBFFSA-N 491.978 8.432 30 40 JKEB CCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 101285354 MYFIIQNEXGUVAW-AREMUKBSSA-N 477.605 6.246 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 102864746 CQQVYMGMNGEKCO-MRJHHRETSA-N 495.373 5.669 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102877201 IKQCOYSTRPMRQZ-LFVOPCPISA-N 489.380 5.702 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 408752506 JAXXMFGQPJLZQX-GIJQJNRQSA-N 494.743 6.707 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)c2C)SC1=S 408820259 UXDBRLWTGQRWTC-BKUYFWCQSA-N 492.582 5.577 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 408822848 MNMFGFZYYMURHD-LSDFYIEESA-N 491.410 6.823 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1Br 408906777 KFMWAUIPSZNFKD-VYDMJTNZSA-N 493.426 6.823 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2CCc2ccccc2)cc1 408911590 KFXPBFBBBQFOSL-BXZFMNKHSA-N 499.035 7.755 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408944747 UYOMXQCHJZJOEZ-PAZDFVAHSA-N 468.600 7.737 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4ccc(C)cc4)ccc4ccccc34)S2)cc1 408952932 NFDAKYNNDDDESI-MTDXEUNCSA-N 494.616 7.018 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)S1 408960090 JINAQXCAAFMPSK-UUYOSTAYSA-N 478.957 5.817 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC 408997885 OUWFPFHKZVFQRJ-HKWRFOASSA-N 485.989 5.847 30 40 JKEB CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N\c1ccc(Br)c(Cl)c1 409013242 MRWYLWFCEKHJRP-YYZJCZGKSA-N 451.729 5.065 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409013900 OIWADCIVIKJKPQ-SITPEIFSSA-N 482.558 5.746 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(Cl)cc3Cl)c2C(=O)Nc2ccccc2)C1 409084644 WXXQRBVJDLHFRK-LAWDAALWSA-N 485.480 8.209 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 409097511 NZBYPJJSVZPBDS-YSURURNPSA-N 451.697 5.975 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409098519 PACZHOZZZGLVAG-RQZCQDPDSA-N 477.742 5.163 30 40 JKEB Oc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409183290 AJCTZBSYXPPFAT-FSJBWODESA-N 461.153 6.247 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1 409187693 TXFOXIJFSFKSRM-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(OC)c1O 409209863 JMXKJOBPIXUHNN-RQZCQDPDSA-N 452.384 5.842 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409209949 IQXVAAKJDDFNFF-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(OCc2ccccc2)c1 409211842 NGPSBAIJDVTNCN-ZIDYKHOZSA-N 499.724 7.947 30 40 JKEB CC[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409289228 LONSTHBBJPNRPK-MRXNPFEDSA-N 485.426 5.408 30 40 JKEB C[C@H](C(=O)O)n1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409294717 BNVOAKUNNLUBCD-QGZVFWFLSA-N 476.492 5.292 30 40 JKEB C#CCOc1c(CC=C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC 409299010 PCPGVXSPAZJIIZ-UHFFFAOYSA-N 469.585 5.466 30 40 JKEB N#Cc1ccccc1COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409307999 VQJOMVOPICRRBH-UHFFFAOYSA-N 496.526 6.143 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1OCC 409351426 UQUUTYLZZBNBKF-WOJGMQOQSA-N 492.391 5.405 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccc(OC)cc1 409351898 BOFALEGSVYUNEY-UHFFFAOYSA-N 493.814 5.286 30 40 JKEB CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(Cl)cc3)n2)c(C#N)c1C 409384818 DPWXPCKPODMFTM-UHFFFAOYSA-N 487.006 5.255 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(O)c(Cl)c1 1531104913 HPBBECSQTAHHDD-AQHIEDMUSA-N 469.166 5.351 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(C)cn2)c1C 1531276285 CUZJEZFGLPMGLB-KXVDBBMMSA-N 492.421 5.666 30 40 JKEB COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1OC(C)=O 1080209 YTYYKLPUYFPRMV-LGGPFLRQSA-N 490.559 6.127 30 40 JKEB CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1 2356486 QXCHZWRQBDGWJH-HNSNBQBZSA-N 490.611 5.535 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5cccc(Cl)c5)nc4c3)o2)cc1 3143154 CUNYZGUTZMVPJU-FDAWAROLSA-N 498.966 8.116 30 40 JKEB COc1ccc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1Br 3169716 ANUZXCCWJMUSMU-JFLMPSFJSA-N 457.327 7.170 30 40 JKEB Cc1cccc(F)c1C(=O)/C=C(\O[C@@]1(C#Cc2ccccc2)Cc2ccccc21)c1ccccc1 4273517 SRNWPJYJJSSVAL-AYKFIEGGSA-N 458.532 6.878 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)c3ccccc3)n2)cc1 6246044 NJOBGEVEVLRDQB-UHFFFAOYSA-N 454.982 7.224 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)s2)cc(OC)c1OC 8430576 RIIMHZMWODZTGR-DXPJPUQTSA-N 476.598 6.062 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(C)cc4C)c3C)C(=O)N2C)cc1 8438919 CZKHFHWAXYUJNF-ZKEFIBFISA-N 473.598 5.731 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1OC 8825656 FZFYPLBENONZNJ-ZDUSSCGKSA-N 496.942 5.931 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 8896625 BXNNUZMQMLPEKF-DEOSSOPVSA-N 458.514 5.454 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(F)cc1 8968718 KJPJDPGDOUVKQM-KCWXNJEJSA-N 454.545 6.445 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Br 9310311 WBHVJHUJLLKZBH-ZMOGYAJESA-N 451.280 5.254 30 40 JKEB C=CCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1nc(-c2ccccc2)cs1 9639339 SAQSOJJLBKRBLE-UHFFFAOYSA-N 491.617 5.854 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(Cl)c1OCC 9720718 XMPYAEIJPUOICD-JUPUPRTNSA-N 460.983 5.388 30 40 JKEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1 9763284 WCISSJOZUKSJDH-YRUIYKTESA-N 497.979 5.648 30 40 JKEB Cc1ccc(-n2c(Cc3ccccc3)nnc2S[C@H](C)C(=O)Nc2ccccc2C#N)c(C)c1 10994268 RZVHCNIQQGCBCZ-HXUWFJFHSA-N 467.598 5.466 30 40 JKEB N#Cc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])cc2)cc1 13098645 IHAIJNCHDCEQGW-UHFFFAOYSA-N 463.515 5.100 30 40 JKEB CCc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 13655348 ONMIQAIHQJATFV-XKZIYDEJSA-N 485.355 5.395 30 40 JKEB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 14271516 YZLXHLYWUOTTDD-GFCCVEGCSA-N 462.040 5.560 30 40 JKEB Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1 15080166 JKNDWBPGWNIOEI-RUZDIDTESA-N 462.571 5.593 30 40 JKEB CCC/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C)c1ccccc1 34901888 MVADUYYQCUAWOP-LVWGJNHUSA-N 466.563 5.629 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)O)c1 35656916 JBTKQTSGLHISGZ-KIZKDISCSA-N 492.984 6.241 30 40 JKEB O=C(O/C(=C(\C(=O)c1ccccc1)c1nc2ccccc2s1)c1ccccc1)c1ccccc1 85397590 HLMBALKKCNUCKR-IMVLJIQESA-N 461.542 6.905 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 100302938 UOCUAURUGNTJOU-JTXPFOPDSA-N 469.972 5.038 30 40 JKEB C[C@@H]1CCc2cc(F)cc3c2[C@@H]1C(=O)C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)=C3O 100968102 PEKRLYBKGACEOS-GJDIJTJZSA-N 491.534 5.643 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 102540220 RSRGGDIJGWMNDJ-ZHHPLPSFSA-N 470.550 5.630 30 40 JKEB COc1ccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1OC 104141144 YQWHJJQFNQTAEX-CCJJVKHUSA-N 455.510 5.195 30 40 JKEB CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 245227056 XOEFHDXZUDPHKM-VWRHEDFDSA-N 492.575 5.205 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C(C)C)SC1=Nc1ccccc1 260572393 VDSWTYKGNMZWKU-SZDZZQCSSA-N 477.674 6.438 30 40 JKEB CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(Br)cc(Br)cc1C#N 261508700 VZALVNUAWPNQNS-UHFFFAOYSA-N 476.165 5.760 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12 408576660 XZUPWGLXXOIFHK-QFIPXVFZSA-N 476.330 5.790 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)c(OC)c2)SC1=S 408577896 VNGZVEVKJLVAHU-JAIQZWGSSA-N 489.018 5.062 30 40 JKEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cc1OC 408635221 YKZOHZNIMTWKDQ-ZHZULCJRSA-N 471.966 5.410 30 40 JKEB COc1cccc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)c1OCc1ccc(Cl)cc1Cl 408734721 CIJFKVKFACEOEK-JBQSXSRFSA-N 491.243 6.723 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1 408762747 LCSJHZWRIXPKPX-YSMPRRRNSA-N 462.578 6.015 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc(C)c(OCc4ccc(F)cc4)c(C)c3)C(=O)N2C)cc1 408847805 SDBVVIQMXNUWCZ-GDXYPYGWSA-N 460.574 6.564 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccccc2OCc2ccccc2F)sc2c1CCCC2 408849571 WTFJZYXFOHBTGT-MNBJERMJSA-N 484.596 7.348 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccccc3Cl)c3ccccc13)C1=C(CCCC1=O)O2 408895642 UWHLZKIHAMFCPJ-UHFFFAOYSA-N 457.957 6.471 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)S2)cc1 408951883 KJISHVAUJFHCNH-HZHRSRAPSA-N 475.570 5.171 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc(N(C)C)cc1 408953159 ONHMJYMKGOOBGM-AHSZANDNSA-N 499.228 5.495 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1ccccc1OCc1ccc(Br)cc1 408963251 BCJUJSPIWJIVME-FYJGNVAPSA-N 483.362 6.059 30 40 JKEB COc1ccccc1NC(=O)COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1OC 409017148 VDAUOOKGHHVPIT-TWKHWXDSSA-N 481.552 5.894 30 40 JKEB CCOc1ccc2ccccc2c1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409069991 ZBTGPAMGLOEERX-UHFFFAOYSA-N 459.542 5.127 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c2C#N)C1 409077181 DEGVMSKCTVJYNK-DJLXCBRGSA-N 488.056 7.625 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)ccc1OC 409091165 PWYONEJMCVRADP-OPLXADLCSA-N 494.657 6.580 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409131073 JNXICOLMLYBJHN-KGENOOAVSA-N 488.403 5.692 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Br)cc(/C=N/c3ccccc3)cc2Br)cc1 409210689 LZWRSAFZLMMBOM-FSJBWODESA-N 490.151 6.449 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1ccc(F)cc1 409304530 LKVFKCTXOQSIAV-UHFFFAOYSA-N 485.559 6.053 30 40 JKEB COc1c(Br)cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1Br 409333917 FXQOSBMVCMGUQH-HVHWSSCQSA-N 474.199 5.095 30 40 JKEB Cc1ccccc1Oc1ccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)cc1 409387021 SNBKCTBHISXSFT-OCSSWDANSA-N 484.621 7.584 30 40 JKEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1 409405033 FYDGTNLOXDDQTP-LQBPYSJUSA-N 499.998 5.468 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2ccccc2)o1 1531210010 URCUJVXSARXYEY-QFEZKATASA-N 450.336 5.599 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(Cl)c1 1531281968 CJGFOEVWAKTYIK-XIXVAHAYSA-N 473.758 5.110 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@H](C)CC 1531297131 NPCFUSOPUVTUDI-AZRQGOPLSA-N 476.802 5.824 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2ccccc2C)[C@H](C)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037879139 ZMWFKZFEYSREJC-XYQHTRRXSA-N 471.037 7.235 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2cccc(F)c2)O[C@@H]1c1cc(F)ccc1OCC(=O)O 2037879283 KYIGNIFJUJFKCA-IJEQNIMCSA-N 498.953 7.260 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccccc2)O[C@@H]1c1cc(Cl)ccc1OCC(=O)O 2037879461 XPODBWYVIHNFJK-IJEQNIMCSA-N 497.418 7.636 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3cccs3)sc2c1 703127 IBJKWQZBLFIJGN-JOCHJYFZSA-N 486.574 6.504 30 40 JKEB C=CCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1cccc(Br)c1 1069460 DCURNQBQRBZWTF-UHFFFAOYSA-N 453.365 5.027 30 40 JKEB biogenic,in-vitro COc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 1074567 SKBFPYZAYIXBGO-XMMPIXPASA-N 467.606 5.574 30 40 JKEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414714 DNIBGHGDFSGVOY-AREMUKBSSA-N 494.547 5.084 30 40 JKEB Cc1cccc(/N=C2\S/C(=C\c3ccccc3Br)C(=O)N2c2cccc(C)c2)c1 2092640 SNXYBKUEWYNISA-SHSCQTOKSA-N 463.400 6.875 30 40 JKEB Cc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 2205675 ATEXNTGKAKDCKF-CCVNUDIWSA-N 454.921 5.263 30 40 JKEB Clc1ccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)cc1Cl 3113791 WAEBYANGYCOXGL-BHGWPJFGSA-N 493.131 7.157 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 3248572 VTWKLOMPEFXJEA-UHFFFAOYSA-N 494.597 6.696 30 40 JKEB Cc1cc(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(C)n1Cc1cccs1 3294392 HVJXZTLCMZFRCI-UHFFFAOYSA-N 486.618 6.277 30 40 JKEB COc1cc2c(cc1OCc1ccccc1)[C@@](C#N)(Cc1ccccc1)N(C(=O)c1ccccc1)CC2 3847484 UBRHPEVNWWNXQC-YTTGMZPUSA-N 488.587 5.934 30 40 JKEB biogenic Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)n2)cc1 6246120 AZNGLAFXIIFNOP-QFIPXVFZSA-N 477.633 7.332 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3cccc(Cl)c3)c2C#N)cc1 6246519 RZUDWLSPZPYHBW-UHFFFAOYSA-N 487.987 7.119 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1OC 8430530 JCYUUSSACXFAGP-WHLCRQNOSA-N 456.542 5.779 30 40 JKEB COc1cccc(C(=O)CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)c1 8451274 KHAMTGDNAPACSB-UHFFFAOYSA-N 460.555 6.471 30 40 JKEB Cn1nc(-c2ccccc2)c(/C=N/OCc2cccc(F)c2)c1Sc1ccc(Br)cc1 8733614 AIODZNSCKZDFSY-JFLMPSFJSA-N 496.405 6.691 30 40 JKEB COC(=O)c1ccccc1Sc1nc2sccn2c1/C=N/OCc1ccc(Cl)cc1Cl 8855377 JRKMYYZADICYQF-BHGWPJFGSA-N 492.409 6.191 30 40 JKEB CCCCOc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1 8965435 ZTJDDGFFWRQWEB-UHFFFAOYSA-N 491.560 6.610 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9073861 NQLJIKBFDHPZNT-QFIPXVFZSA-N 460.599 6.149 30 40 JKEB O=C1/C(=C/c2ccccc2Cl)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 9419587 OLAKLDMFJSMSKV-JAIQZWGSSA-N 491.746 5.486 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1 9424321 BVXDEMXPHTXNIV-MHZLTWQESA-N 495.531 5.651 30 40 JKEB C1=C(Sc2ccccc2)/C(=N/C2CCCCC2)C=C2C1=N[C@]13CCCC[C@H]1CC1=C(CCCC1)N23 13739418 DRIFNVWYJUSRAJ-WZPUEXGESA-N 483.725 8.209 30 40 JKEB CCCCN1C(=O)[C@@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 13770493 LLIKZOZVOFMCEB-RUZDIDTESA-N 478.555 5.301 30 40 JKEB CCOc1ccc(O)c(/C(CCCCCCC/C(=N\O)c2cc(OCC)ccc2O)=N/O)c1 16689301 SBYZQZVDSUKTAZ-GEECTANVSA-N 458.555 5.683 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cc2ccccc2o1 32579374 WSMGNHRHXRTJEV-UHFFFAOYSA-N 477.571 5.226 30 40 JKEB COc1cc(/C=C2/CS(=O)(=O)c3ccc(F)cc3C2=O)ccc1OCc1ccccc1Cl 33477550 SZFGEWBRSSEKOG-YVLHZVERSA-N 472.921 5.120 30 40 JKEB CCCCCCCCCCCCOC(=O)[C@@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCC 68562475 XDQOYCJMMFRBQS-WMPKNSHKSA-N 486.734 6.636 30 40 JKEB CCCCCCCCCCCNc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn12 98048087 XGPOQFPTXBXJBU-UHFFFAOYSA-N 482.716 8.547 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)C(=O)Nc1nccs1 100097265 FKZRFGMNDLYFFA-WOLHVBPDSA-N 490.635 6.482 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1O 100502189 ZVRRVDUXORTIME-BRJLIKDPSA-N 467.319 6.126 30 40 JKEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OCc2ccccc2)c1 102554500 DHKPORQZQVMWPT-NREPNLDQSA-N 468.553 5.497 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)cc2)c1 102719030 DFGYPGXXDBCCIA-ONQGDUAMSA-N 497.522 5.928 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 102858068 PIXUHPFZCVWREP-HFEWCJDKSA-N 474.969 6.193 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1 102866008 RVEAWXFMFFOWPE-NHFXJNLRSA-N 496.997 6.036 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 102897384 TUQMNKGVQIPMTN-WRPQUVRJSA-N 498.560 5.255 30 40 JKEB CCCCCCCOc1ccccc1/C=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 105042054 ZDSPNDUGNWNTMN-CVKSISIWSA-N 462.446 7.912 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1OCC 215110416 DIPPXEAGOMABTL-VXLYETTFSA-N 482.360 6.333 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 215683672 SLZWITAOESIBNJ-GASCZTMLSA-N 463.525 5.244 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4)NC3=O)cc21 223484361 YRZCCYJNGDNCKS-UUYOSTAYSA-N 452.023 6.642 30 40 JKEB C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)s1 224355576 MMNADNGZHAAZJQ-UHFFFAOYSA-N 495.051 5.140 30 40 JKEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cccc1OC 408528925 HQJNJAJKAAXJQW-JCMHNJIXSA-N 474.538 5.088 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccccc1Cl 408589745 FVVLPNJEIHGYDB-UVHMKAGCSA-N 485.765 6.112 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cccc(OC)c1 408661142 MAUWGHUNYJXDSY-UHFFFAOYSA-N 482.621 6.350 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)C(C(=O)OC)=C(C)N3c3ccccc3)c2C)cc1 408786319 PINQDNYUTSFBOB-UQQQWYQISA-N 456.542 5.370 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)c(C)c1 408813172 PUJKCFUVQLMCGA-CFRMEGHHSA-N 486.666 6.415 30 40 JKEB CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/c5ccccc5)(c5ccccc54)[C@@H]3C2=O)cc1 408822497 MUIHRYNXFYMHHE-YXGOBNHISA-N 498.582 6.039 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1cccc(F)c1 408846255 HZEIKJVWVKZQNZ-PCLIKHOPSA-N 484.527 5.416 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc(Cl)c1O 408868287 PITJNTFVGDCVPU-QFVKKHJYSA-N 474.985 6.520 30 40 JKEB C=CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCOC)C2=C1C(=O)CC(C)(C)C2 408899505 UPTMZWHIDJGWAL-UHFFFAOYSA-N 463.618 5.583 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc2ncccc2c1 408967489 SIKFNQDFYCBJIG-FMCGGJTJSA-N 493.419 6.841 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1cc(C24CC5CC(CC(C5)C2)C4)ccc1O)CCCC3 409084898 QZDXUHBWSIQSKE-IPPBACCNSA-N 459.615 5.392 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 409106478 NODPAMAJAMFZRU-KKMKTNMSSA-N 479.842 6.301 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409213843 UATDUUOAYFSXRC-MFKUBSTISA-N 488.403 5.983 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCC(N)=O)c(Cl)c1 409223230 GCKOSWXGYDCTQB-UHFFFAOYSA-N 492.399 5.258 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)S1 409250156 MMBGTZFLTJAERL-LICLKQGHSA-N 450.789 5.369 30 40 JKEB CC[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409306962 RJOCNYDHOYXJID-AWEZNQCLSA-N 490.829 6.169 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 409376838 DHKIXBRALIKLEA-ZMFRSBBQSA-N 487.781 5.979 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)CC 1531342637 FJPDQIKRIYOIOG-DCMOEJRUSA-N 499.453 5.627 30 40 JKEB C=C(C)[C@@H]1C[C@@H]2c3ccc(OC)cc3CCC[C@@H]2O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037879037 HIUNCJFQNUAGCT-RDMBEQIISA-N 474.956 6.094 30 40 JKEB CCCCCCCCN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3cc4ccccc4cc13)O2 2275847 CDINBRXIQIYIDO-MGBGTMOVSA-N 476.664 8.942 30 40 JKEB Clc1ccc(Cl)c(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)c1 3114047 XRDUTULSFBBUTP-YCPBAFNGSA-N 490.140 7.043 30 40 JKEB C=CCN(C(=O)CCc1ccc(OC)c(OC)c1)c1nc(-c2ccc(OC)c3ccccc23)cs1 3354186 XHNKDDBRKLLLBB-UHFFFAOYSA-N 488.609 6.141 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)SC1=S 4177393 GHKCMFOJNHBFAA-SRZZPIQSSA-N 469.628 5.204 30 40 JKEB Cc1ccc(NC2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccccc3)C2=O)c(C)c1 6161478 OHIBVPZROVSFIE-UHFFFAOYSA-N 454.555 5.176 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3c(C)cccc3C)n2)cc1 6443271 YZHGBFCTIZHRTP-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)sc2c1CCCC2 8446159 CLICGDQGPIHQPP-UHFFFAOYSA-N 465.600 5.263 30 40 JKEB COc1ccccc1N1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\C(=O)c1ccccc1 8722100 GCEYYFHCGKAULM-KIZKDISCSA-N 453.523 5.494 30 40 JKEB COC(=O)/C(=N\OC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl 8782068 CDYMTQKFZUFUQU-MXAYSNPKSA-N 470.618 5.186 30 40 JKEB CC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 8856037 OYOMTDWPROSUTP-HPNDGRJYSA-N 492.402 5.804 30 40 JKEB O=C(Nc1sc(N/N=C/c2c(F)cccc2Cl)nc1-c1ccccc1)c1ccc(F)cc1 8867511 WVODWEKIWWQZHZ-UVHMKAGCSA-N 468.916 6.440 30 40 JKEB Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1 9264254 AEBPDMZUWJGIMR-JHOBJCJYSA-N 474.560 6.802 30 40 JKEB N#CC1(C#N)[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccc(Cl)cc3C=C[C@@H]21 9359910 OLKUMVBPVIOVHQ-DSITVLBTSA-N 480.911 5.532 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 9360878 WOGBZNCGJDZUOT-JOCHJYFZSA-N 476.504 5.920 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1OC 9423687 ANEYJJQJVJIYIG-DHRITJCHSA-N 455.466 5.031 30 40 JKEB CCOc1ccc(NC2=C(C(=O)c3ccccc3)[C@H](c3ccccc3)N(c3ccccn3)C2=O)cc1 9761330 BNLOSNNAWPKDPJ-NDEPHWFRSA-N 475.548 5.817 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)sc2c1CCCCC2 9767598 CEUKRDXHEARHNT-UHFFFAOYSA-N 486.626 5.262 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994371 CKGFUABTEJPZMX-HHHXNRCGSA-N 498.623 6.255 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCC(=O)Nc3cccc(OC)c3)n2)cc1 12250277 OEVQYFACQCVQCY-UHFFFAOYSA-N 495.604 6.344 30 40 JKEB Brc1cccc(-c2cs/c(=N\Cc3ccccc3)n2N=C2CCCCCCC2)c1 12565995 MIANYQNJKNJLJZ-LCUIJRPUSA-N 468.464 7.028 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 13138205 HWQYLCXIEMCPRQ-UHFFFAOYSA-N 482.613 5.044 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nc2sc3c(c2c1=O)CCCC3 13748848 RVZXYUXLZSZTTC-UHFFFAOYSA-N 453.633 5.377 30 40 JKEB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2-c2cc3ccccc3o2)cc1 15018939 PGDUYOWNOJOXPR-UHFFFAOYSA-N 465.538 5.591 30 40 JKEB O=[N+]([O-])c1cc(/N=C/c2cc(Br)cc(Br)c2O)ccc1N1CCCCC1 16384298 IARNVQNCVPAKHG-SRZZPIQSSA-N 483.160 5.566 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(F)c2)cc1Cl 16733479 ROGFRBQCFPKSBS-OAQYLSRUSA-N 455.869 5.249 30 40 JKEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)cc1C 33027176 ORHNEYGAQGPBLF-UHFFFAOYSA-N 488.975 5.982 30 40 JKEB Clc1cccc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c1 33395934 JEGVBPQWTYJFEH-PKAZHMFMSA-N 473.968 5.965 30 40 JKEB COc1cc(/C=N\NC(=S)Nc2c(C)cccc2C)ccc1OS(=O)(=O)c1cc(C)ccc1C 33421825 KMFBCQCOFJJGHT-YSMPRRRNSA-N 497.642 5.017 30 40 JKEB COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 33424063 FNQBHAYXQLQJLJ-LFIBNONCSA-N 459.343 6.207 30 40 JKEB O=c1c(-c2ccc(F)cc2)c(/N=C(\O)CN2CCN(c3ccccc3)CC2)oc2ccccc12 36082771 QOCQXXBFZKXFKJ-UHFFFAOYSA-N 457.505 5.009 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 38162719 UZPYUAYZUXJRHD-OPEKNORGSA-N 469.722 5.668 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc1OCC 101014717 QQAGGTAUBHSBKF-QEQIRTOISA-N 493.691 6.135 30 40 JKEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 101304887 ZIVNFAZXSCYDSC-ILHTVEFGSA-N 484.643 5.051 30 40 JKEB N#C[C@]1(Cc2ccccc2[N+](=O)[O-])c2ccccc2[C@@H]2[C@@H](N1C(=O)c1ccccc1)C2(Cl)Cl 102941083 QAXWGDLYEBWLFZ-CQOQZXRMSA-N 478.335 5.352 30 40 JKEB CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)O 103649599 ICSUXOJHXOJPOK-UHFFFAOYSA-N 452.808 10.870 30 40 JKEB in-vitro COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 104172713 XUFDXTFLBYUWJX-NPJIAGGLSA-N 479.617 5.395 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cccc(OC)c1OC 104350094 YROJUCZJJKXUBF-SLMZUGIISA-N 463.732 6.983 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1OC 106897459 QLBDZPYKCRLWMD-RUAUKMDKSA-N 465.637 5.499 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(Br)cc3)c(C#N)c2-c2ccc(OC)cc2)cc1 111916236 LNXUXGXBFWYHGL-MUFRIFMGSA-N 487.353 7.016 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408594171 SRKYGBXZVFZCNM-KBKYJPHKSA-N 495.746 6.693 30 40 JKEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1 408595035 VKAKETVRVGRRGZ-MUFRIFMGSA-N 489.959 6.785 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)c1 408659546 KAOVHSXNNAYALQ-UHFFFAOYSA-N 494.632 6.544 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1/C=N/c1sc2c(c1C#N)CCCC2 408729667 BWABXSLAHTWQCQ-FOKLQQMPSA-N 480.225 6.339 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Br)cc1 408740801 MRTZRTHOTSERDT-MZJWZYIUSA-N 481.415 6.599 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(F)c3)c2-c2ccccc2)cc1 408743341 SECPDZOUAPMBNB-STKMKYKTSA-N 460.552 8.100 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)S2)cc1 408767150 WAFWLMZADRWXGM-QFEZKATASA-N 488.565 5.457 30 40 JKEB CN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1 408793514 PHXWPNACVITRFM-AURYFDHZSA-N 492.560 5.493 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1OCC 408915140 XBEJHKWKGUHODP-HSHJPCDPSA-N 478.658 7.119 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408939134 LTEJRLQDPGWEBR-KFWXDBFFSA-N 485.027 7.881 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@@H]54)cc3)cc2)c1 408942404 QQHSTRMMVZYFDK-ALFSOMQRSA-N 484.643 8.460 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408944802 VIHNHVRNPDITRL-DYOIDNJGSA-N 485.027 7.799 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(OC)cc4)NC3=O)o2)cc1Cl 408997665 NWXYNPVDRAZSSX-NDENLUEZSA-N 468.918 5.287 30 40 JKEB Clc1ccc(Sc2ccc(/C=N\c3cccc(I)c3)s2)cc1 409022334 KITQRVFYNNBAMS-JAIQZWGSSA-N 455.773 6.908 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCc1cccc(C)c1 409062511 VWVKJXLNVVAPIJ-OEXTVKITSA-N 488.565 5.515 30 40 JKEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1Cl 409182952 PILYFGQRIYHTPS-SRZZPIQSSA-N 477.929 5.455 30 40 JKEB Cc1ccccc1/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 409208420 BXBDYBPRWWZRQH-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)S1 409238934 OPIGWMYSZZPQGK-OEAKJJBVSA-N 465.022 6.014 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)S/C1=N/c1ccc(F)cc1 409247318 MOXOBCNAYNQLCF-PLACGKCMSA-N 488.415 7.164 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Oc3cccc(Cl)c3)cc2)cc1)N1CCOCC1 409250313 WZIHGCZKYOLKEP-WPWMEQJKSA-N 450.922 5.121 30 40 JKEB O=C(O)c1cc(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)ccc1Cl 409289011 KIMQEKFULDZERZ-UHFFFAOYSA-N 475.932 5.938 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC#N 409302626 FRTSSFFMNDTWOP-UHFFFAOYSA-N 484.899 5.256 30 40 JKEB COC(=O)c1ccccc1-n1c(C)cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1C 409380145 JEMKCXUZRIYVOS-OKCVXOCRSA-N 479.492 6.616 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531224028 JDKWMOWJOLWWRW-ZASWBZMTSA-N 486.410 5.525 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC(C)C 1531291215 GWJQSNQSWOZOQP-HEOQCTJZSA-N 485.426 5.408 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCc2ccccc2)ccc1O 702440 WCICRUJLGJSUNZ-AREMUKBSSA-N 471.553 5.229 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 865790 WXGRCMIFUXXSRJ-OCCSQVGLSA-N 496.312 5.491 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)c1 1009886 FASGELQLOILIAG-AREMUKBSSA-N 480.564 5.368 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC 1457589 GWHOYQQGZOQEKU-SONOPUAISA-N 499.611 5.758 30 40 JKEB N#Cc1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 1644249 VNWBSKARDLRERB-UHFFFAOYSA-N 471.519 5.256 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1 1821376 HTKSVDYVKDGGBW-CJLVFECKSA-N 476.564 7.336 30 40 JKEB C=C(C)Cn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2349453 WTULGRSMDSLLSZ-OAQYLSRUSA-N 499.680 6.364 30 40 JKEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1cccc(Oc2ccccc2)c1)c1ccco1 2733889 JXVVDZZGDWMZIB-IBGZPJMESA-N 452.392 5.378 30 40 JKEB Cc1nn(C[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)c1Br 2791034 ZRORQEDCVXIJDY-DOMZBBRYSA-N 477.472 5.621 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1O 3208228 HZQALNAEQVSABW-AUEPDCJTSA-N 472.682 6.275 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1-c1ccc(C(C)(C)C)cc1 3284419 AFPZEBDTZMPWKJ-UHFFFAOYSA-N 488.629 6.474 30 40 JKEB CC(=O)O/C(=C1/C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]12)C(F)F 4804024 XBGMNRYEKCQXGG-VGQMZASISA-N 450.522 5.142 30 40 JKEB CCCS/C(=N\c1c(C(=O)Nc2ccc(C)cc2)ncn1CC(=O)OCC)Nc1ccccc1 8694908 KWMORGRUYSMQQD-UHFFFAOYSA-N 479.606 5.250 30 40 JKEB O=C(Nc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 8738869 YNIIXFKTPVZUED-HZYJKNPPSA-N 480.387 5.614 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 9008432 UZLWULDQUMQALC-JOCHJYFZSA-N 486.549 5.405 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 9042062 YAXHDTPJTDNMLF-OAQYLSRUSA-N 492.578 5.548 30 40 JKEB COc1c(Cl)cc(Cl)cc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(C)C 9186606 STLFEKFLSFUQOK-QHCPKHFHSA-N 487.427 6.801 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 9302027 UPHRWBFTZACGTH-HXUWFJFHSA-N 499.350 6.525 30 40 JKEB Cn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c2ccccc21 9423881 COYQEHBVZRBLGO-CVKSISIWSA-N 451.522 6.311 30 40 JKEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(Cc3ccc(F)cc3)C2=O)cc1OC 9510099 VTCUPUJOERRELY-SBGXGKRISA-N 493.560 5.003 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2)cc1OC 9546514 MXYOQEIQLIQKRY-UZTOHYMASA-N 451.526 5.469 30 40 JKEB C=CCn1c(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)nnc1-c1ccccc1OC 9548723 WKDDHQCJAQIMPF-QGZVFWFLSA-N 466.632 5.149 30 40 JKEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccccc2)cc1 9850250 ZMGSDDDBQYKQKJ-XOFWUJAUSA-N 479.989 5.509 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c1O 16194959 WMDZAWGEUNFVDH-FOKLQQMPSA-N 455.333 5.896 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080828 IOAMBFKMJDGRLL-VWLOTQADSA-N 478.633 5.221 30 40 JKEB CCOc1c(Br)cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1OC 33348573 IDDQFXKJQYYSJV-LICLKQGHSA-N 481.799 5.710 30 40 JKEB O=C(/C=C\c1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1)c1ccc(C(F)(F)F)cc1 33376763 MIGYZEARHCIGAL-ALCCZGGFSA-N 479.203 8.187 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 102486784 MWMIEGXSKJCZEI-CZNAVJSXSA-N 470.569 5.616 30 40 JKEB CCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103526079 KUIDUYOJMLNWRZ-UHFFFAOYSA-N 494.473 9.961 30 40 JKEB CCN(CC)C1=C(C)C(=O)[C@]2([Si](C)(C)C)[C@](OC)(c3ccc(C(F)(F)F)cc3)[C@]12[Si](C)(C)C 195752768 DLZPQSSSLSHOII-VXNXHJTFSA-N 497.750 6.916 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1cccs1 215736306 JMGIDHJNVVTATR-UHFFFAOYSA-N 475.477 5.212 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)S1 408785666 AMPYNRCKPNMVAT-NHDPSOOVSA-N 456.398 6.601 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=Nc3ccccc3Cl)NC2=O)c2ccccc21 408808032 CUIWMSIKMYRUBH-CFRMEGHHSA-N 468.969 6.106 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)o1 408886607 KSEUBOLVGXYVHN-ODLFYWEKSA-N 455.879 5.408 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccc(C)cc1 408910493 GXHSSFCNCQMNFB-LTZCPMPPSA-N 474.601 7.116 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(Br)c3)C(=O)N2Cc2ccccc2)cc1 408913071 PJGAPIXVERLUCS-GCXIQGEKSA-N 463.400 6.562 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Cl)c1OC(C)C 408915693 QOWUEVFKAHRXEN-MBTHVWNTSA-N 483.033 7.079 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1 408919054 RZWKJUNCQHAUKR-FUQOYWQNSA-N 453.567 6.491 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)S/C1=N\c1ccccc1 408944005 ZXYORBAPAPBVPW-OQJTVLEQSA-N 487.669 6.858 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cccc(Cl)c4C)c3C)S2)cc1 408954202 RVOWYZJBZZEZOM-OEAKJJBVSA-N 466.006 6.346 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)C1=O 408995223 AZBBXDASOIICJC-HMAPJEAMSA-N 479.001 6.291 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)ccc1C 409014544 MVIJQVUYVQLGNZ-STBIYBPSSA-N 460.643 7.344 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c2C#N)C1 409085905 PCCARYPPMHYNFL-DMKVLWIMSA-N 497.491 8.407 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409102942 UUIIHOQUFLIPBT-IPPBACCNSA-N 466.419 6.187 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409106105 MCAUVDIEHYNEHT-FJEPWZHXSA-N 479.458 7.100 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1cccc(C)c1 409108512 WJISLEDFPSFAFM-IPBVOBEMSA-N 494.311 6.205 30 40 JKEB Cc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)n1-c1sc2c(c1C#N)CCCC2 409206624 YROADFNQJSNJTI-KOEQRZSOSA-N 475.617 7.125 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C2=C1CCCC2=O 409222852 FDKGUWQGIXXSFY-UHFFFAOYSA-N 484.596 5.446 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Br)c1OCC 409243314 XJYDCGPOIJZFSR-KZWMQRDFSA-N 493.398 6.010 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409287346 UHADPFNPKBFCQM-GOSISDBHSA-N 497.551 5.886 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC 409303723 HTZKPCXHQIHCES-UHFFFAOYSA-N 495.535 5.664 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C2CCCCC2)c1C 409309182 CRJVFVKDXPAIEP-INIZCTEOSA-N 483.454 6.478 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1 409313885 DOQHMUKPKXVHIU-QGZVFWFLSA-N 467.411 5.545 30 40 JKEB N=C1S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)[C@H]1c1nccs1 409334876 IZHUZTWTGSAQLX-VGQPPMBJSA-N 471.401 5.902 30 40 JKEB N#Cc1ccc(Nc2cccc([C@H]3CCCN3Cc3cc(Cl)c4c(c3)OCCCO4)n2)cn1 585294774 KBTIUNYGFVGDNZ-JOCHJYFZSA-N 461.953 5.244 30 40 JKEB Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C(O)=NC1=S 660936 PWJVXKNXISQMTR-UDWIEESQSA-N 474.973 5.599 30 40 JKEB Cc1cc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)ccc1Br 706663 FYPUUDCUBHIFGJ-FVDSYPCUSA-N 489.417 5.005 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1cccc(Br)c1 817538 MIMAIAAUIHTNBA-UHFFFAOYSA-N 457.397 5.187 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(Cl)cc1 842518 NZWBMIPQEFUQQW-YTFSRNRJSA-N 476.798 5.501 30 40 JKEB COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 2067277 UESIZAHRMWIFAD-BHGWPJFGSA-N 482.290 5.939 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OC 2080353 IGAJOMMDJWPKND-UHFFFAOYSA-N 475.629 5.803 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccncc1 2265799 FJDQEOXTEPGRCB-UHFFFAOYSA-N 468.586 5.385 30 40 JKEB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2416293 QGHVQOHVWQCGJJ-UVHMKAGCSA-N 496.379 5.189 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(OCC)c(OC)cc2Br)N(c2ccc(C)cc2)C1=S 2799218 HXRRXURSWCJLJE-XDHOZWIPSA-N 487.419 5.325 30 40 JKEB N#Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)sc2c1CCCC2 4410619 ZHIFLQXYGSUKOZ-UHFFFAOYSA-N 481.006 5.012 30 40 JKEB CC(=O)O/C(=C1\C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O)C(F)(F)F 4804023 NBJBKSDSMJNQOA-WDOOFUNQSA-N 468.512 5.439 30 40 JKEB in-vitro N#Cc1ccc(OCc2nnc(SCc3c(F)cccc3Cl)n2-c2ccccc2)cc1 6474865 SJPUVLRWXAUUOX-UHFFFAOYSA-N 450.926 5.803 30 40 JKEB Brc1ccc(-c2ccc(/C=N/Nc3cc(N4CCCC4)nc(N4CCCC4)n3)o2)cc1 8424506 OLNGQGXMHYMEAV-PCLIKHOPSA-N 481.398 5.146 30 40 JKEB CCCOc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OCC 9197546 CNZQSGVRKIGFAT-FOKLQQMPSA-N 460.199 6.067 30 40 JKEB Clc1cccc(COc2ccc3ccccc3c2/C=N/NCc2c(Cl)cccc2Cl)c1 9197640 ZREJXYVOEMLDLY-IPPBACCNSA-N 469.799 7.503 30 40 JKEB N#Cc1ccc(COc2ccc3ccccc3c2/C=N/NCc2c(Cl)cccc2Cl)cc1 9197698 GDSFRKINAWAKAD-FJEPWZHXSA-N 460.364 6.721 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2Br)C3=O)cc1 9216473 FCXLMSAWBSISTD-MTJSOVHGSA-N 451.272 5.293 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2)cc1 9379955 SAWIKWYFPUVLCW-NRFANRHFSA-N 460.942 6.041 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OCc4ccc(Br)cc4)ccc3C1=O)cn2C 9422112 LTWZUKPURRJKKG-OPEKNORGSA-N 490.353 6.145 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9459770 PHRQPRANCBKWPF-SANMLTNESA-N 469.537 5.360 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 9477351 FRLGSOBEEPNIFS-AREMUKBSSA-N 471.553 5.189 30 40 JKEB Cc1ccc(Cn2nc(C)c(/C=N/n3c(S)nnc3-c3ccccc3Br)c2C)cc1 9635131 VLRAKYUBULITDN-WYMPLXKRSA-N 481.423 5.049 30 40 JKEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1-c1cccnc1 9869420 CNEZPWVNEHMTAL-GOSISDBHSA-N 492.655 5.119 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)n2)cc1 9925842 WFIYMAWHKOBCSH-KKMKTNMSSA-N 488.827 7.795 30 40 JKEB Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccccc1Br 12445189 MXMXILNSGQPDJP-UHFFFAOYSA-N 476.418 6.430 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 12601197 CXDCBVVFXOBPGE-HSZRJFAPSA-N 476.458 5.761 30 40 JKEB O=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)C(=O)c2ccccc21 12960601 PFUBVUHOIYQUEK-UHFFFAOYSA-N 452.513 6.669 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S[C@@H]2c1cccc(OC(=O)c2ccc(Cl)cc2)c1 14671918 JKDVVVPFTQGWIO-AREMUKBSSA-N 490.024 7.461 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19805402 ZLRWBVRNJWNASS-JIPXPUAJSA-N 486.568 5.832 30 40 JKEB Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2c(nc3ccccc32)c1C#N 20392673 JZIRWVRNHUVHKX-UHFFFAOYSA-N 461.569 5.022 30 40 JKEB N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccc(Br)cc1 20813211 MGSSGUXLGMVAIV-UHFFFAOYSA-N 483.778 5.465 30 40 JKEB Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 21267206 ZSVMMEJGGSUYAY-NOZRDPDXSA-N 464.565 5.383 30 40 JKEB C=CCn1c(S)nnc1-c1sc(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)nc1C 22972936 KFGAWAFEMRUJGF-UHFFFAOYSA-N 499.691 5.356 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(F)c1 25181807 YKPZXZHUUODLTM-VWLOTQADSA-N 484.587 5.835 30 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COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccs2)cc1C 102719382 WFQIYFRITDRXHF-JBCNATCCSA-N 476.579 5.610 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102881438 YCGBIYYNWOAVOR-ZHHPLPSFSA-N 488.540 5.769 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1 102882879 YMJJZNSGMLVUSS-WOOAAIBNSA-N 482.970 5.646 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102929617 HSHONLZRKKYGCU-HOGKFDNTSA-N 474.538 5.648 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccccc3F)sc2c1 102932137 ZMBBTEGIWOTXEM-JBCNATCCSA-N 478.501 5.362 30 40 JKEB C=C(C)[C@H](/C=C\[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CC 263612837 YOXXESRXSQRNHU-PWDBOFAFSA-N 452.723 8.292 30 40 JKEB CC(C)COc1ccc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Br 408604236 UMSROYNGHPQDSW-WARZPUNJSA-N 473.480 7.319 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc1 408749411 OFLNFCHTUYWPRL-FYJGNVAPSA-N 484.986 5.308 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1O 408751856 DAQSHUXVZATKEZ-VIZOYTHASA-N 498.742 5.007 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(C(C)(C)C)cc2)c1C 408793748 GDPCDNAHYBFMHZ-AREMUKBSSA-N 480.608 6.133 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1F 408851839 ANNXLGHMTKUFAA-LFVJCYFKSA-N 484.527 5.416 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC(N)=O 408875296 IXTHYXYVJXDWDF-PJRYGUNSSA-N 497.592 5.025 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccccc2Cl)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408875863 LTHPVJDUMACQAX-YSURURNPSA-N 450.709 5.245 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)c2ccccc12 408910193 GDWMGUGZVRLSLJ-DRSSFZSDSA-N 464.590 6.961 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1C 408913282 PUAXBDYALLHEKI-YCJCGMCGSA-N 473.554 5.970 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)O 408914633 VJFMPZKPDHLIAR-XDRPALAXSA-N 488.565 5.584 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408915102 WZCDHXVMCVNHTP-FFKCEVQSSA-N 486.637 6.985 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1c(OCc2ccccc2Cl)ccc2ccccc12 408967396 VMSUFJKBBYIUIW-MFKUBSTISA-N 488.971 7.103 30 40 JKEB Cc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)c(C)n1-c1ccc2ccccc2c1 408980431 WORNVWRJTHUXQW-FMFFXOCNSA-N 489.688 9.169 30 40 JKEB O=C(CSc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1 408989973 JPVZPJMGAIIKET-UHFFFAOYSA-N 494.528 5.941 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Cl)cc2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409033995 MOLDWXYXOGKCRC-MWRNPHMMSA-N 473.732 5.541 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(Cl)c1OCc1ccccc1F 409059443 QYXBTTFOZCEFGK-LGJNPRDNSA-N 468.941 5.496 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCC(=O)O)c(Cl)c1 409071837 LRBKQZBQRMIWFL-UHFFFAOYSA-N 492.399 5.430 30 40 JKEB C=CCc1cc(CNc2ccccc2CC)cc(OCC)c1OS(=O)(=O)c1ccccc1 409118162 ZBWNABNYSGGVGP-UHFFFAOYSA-N 451.588 5.756 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 409291142 WNKVVCQDVAEJJW-UHFFFAOYSA-N 466.368 6.893 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)s1 409335642 LBMFMEDUFGLQQL-STZOPLDQSA-N 451.573 5.106 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409342386 BTQRLSALTDSLIF-KGENOOAVSA-N 474.047 6.267 30 40 JKEB C#CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2282619 WOTPSAZCVGIRIU-UHFFFAOYSA-N 482.609 5.039 30 40 JKEB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1 3258339 STELVUFMRVZGHN-UHFFFAOYSA-N 465.600 5.087 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 3350950 MXXKBDWRJOAUQF-UHFFFAOYSA-N 481.426 5.194 30 40 JKEB CC(C)(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)cc(-c3ccccc3)c2C#N)cc1 6075450 KESLSRRUTPPWPU-UHFFFAOYSA-N 457.643 6.946 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 6090096 QCTGRSGYKCCNSB-UHFFFAOYSA-N 483.568 6.556 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2C)cc1OC 6444566 JMUZRNSKQDNQKI-HRFSGMKKSA-N 475.585 5.325 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])c(C)c1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N 8781172 YIXUXSCEBVGKPE-INOCPDNRSA-N 488.547 5.804 30 40 JKEB Fc1cccc(Cl)c1CO/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 8782031 PFLJUXYOITWYHT-SUWSNSTBSA-N 493.203 7.620 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 8817797 FMNXEDKLHRUIFA-NRFANRHFSA-N 462.477 5.666 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8973712 HDPRXBMBSQFTGR-QHCPKHFHSA-N 486.568 6.516 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1 9123650 RAOMRAYTXKORBP-FQEVSTJZSA-N 480.542 5.679 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9178297 VPPMYSHQMVIIBK-CJJGVWJISA-N 494.632 5.026 30 40 JKEB COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 9294940 QTLQODGSHCYKLX-ZVHZXABRSA-N 472.591 5.547 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 9358414 USPKPWHNXGSUBC-CRICUBBOSA-N 496.588 6.019 30 40 JKEB N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 9380251 HTBXFNSXXISBIY-UHFFFAOYSA-N 497.845 6.890 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccccc1Cl 9463920 OTFYOECECXVHGK-IIMAJNMQSA-N 499.054 7.558 30 40 JKEB C=CCn1c(SCc2ccc(C(=O)Nc3ccc(C(=O)OCC)cc3)cc2)nnc1-c1ccccc1 12291499 RJFDJTGCJZBEOI-UHFFFAOYSA-N 498.608 5.852 30 40 JKEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)o1 12558314 GQIKXLYKGRWQLI-MOHJPFBDSA-N 487.584 7.474 30 40 JKEB C/C(=N\n1c(-c2ccc(C)c(C)c2)cs/c1=N\c1ccccc1)c1ccc(N2CCOCC2)cc1 12563997 TVDZJIBDVSSBKV-FCOFRWNASA-N 482.653 6.175 30 40 JKEB c1ccc(CC/N=C2\Sc3nc4cc5c(cc4cc3CN2Cc2cccs2)OCO5)cc1 13511168 MPYISYQGBNFZHK-QPLCGJKRSA-N 459.596 5.732 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccccc2)cc1 13879980 RAWWTYVKXZWZJR-AOKXBXCXSA-N 479.989 5.509 30 40 JKEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)c1 16960307 BUVDFRIRMCPHHW-HXUWFJFHSA-N 479.989 5.701 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC 18161795 DCLDUPKHGXMGDM-MUUNZHRXSA-N 476.617 6.427 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccc(OCc4ccccc4)cc3)C2=C(O)C1 25076049 CIMNUMMCCYYXEF-AREMUKBSSA-N 455.598 7.079 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 32116872 FUTZSWLKVVPUDM-DEDYPNTBSA-N 467.959 6.291 30 40 JKEB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C 32957658 BAMQVPMUKLJSJC-XKZIYDEJSA-N 498.410 5.584 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 35164487 KYYZURTUFUTVPR-SANMLTNESA-N 497.079 6.519 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2c(Cl)cccc2Cl)cc1C 44859330 DLRAEVLOQDXHTI-QHCPKHFHSA-N 481.383 6.081 30 40 JKEB Cn1c(-c2ccccc2)c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 59639182 ABGTZKLSRGDHJY-UHFFFAOYSA-N 479.620 7.246 30 40 JKEB Cc1cccc(C)c1/N=C1\SCC(C)(C)N1C(=O)c1ccccc1OCc1c(C)noc1C 97601693 OMZNJXOFHPGQIV-RFBIWTDZSA-N 463.603 6.143 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 102485927 PNTSBNDVORFSDF-SBXHHDGASA-N 470.456 5.541 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102679423 CJNVVCCGQFGFCD-IXBTYZTBSA-N 460.555 5.216 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)o3)sc2c1 102708302 AKMRNANUNDJVRY-MRJHHRETSA-N 478.957 6.040 30 40 JKEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102881656 LBKRDABKPPGKRB-AYWGPLOBSA-N 464.493 5.317 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccccc1C#N 113834347 LWOHWFASEADBPA-BUVRLJJBSA-N 455.539 5.428 30 40 JKEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NC[C@H](C)c2ccccc2)S1(=O)=O 260848766 PTDCVQKMQRQJLJ-IBGZPJMESA-N 493.028 5.355 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N\c3ccc(I)cc3)c3ccccc32)c1 408542942 MASAYRYCXHUXKH-WGARJPEWSA-N 494.332 5.831 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/OCc3cccc([N+](=O)[O-])c3)cc2Cl)cc1 408593328 PHHYZWHRQIAVNX-DHRITJCHSA-N 453.882 5.125 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)c1 408596016 YRAUXQMFWSQQEQ-JFLMPSFJSA-N 491.341 6.640 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408629389 AHVDKMQZVBWZTO-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 408739579 CSTZGVHGLMAYHA-JFLMPSFJSA-N 461.543 6.135 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)c(Br)c1OC 408748236 AORXBTWHXCUGSS-RIYZIHGNSA-N 453.745 5.011 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C)cc1 408768531 GSOZJGPZOPLFCZ-LFVJCYFKSA-N 486.955 5.622 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccccc2OCc2ccccc2)S/C1=N\c1ccccc1 408877950 YVOHQXMPEJVMDD-DPMIRMQISA-N 482.649 7.448 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C(=O)N2C)cc1 408910967 IFIUNVKQQQNXJQ-SCTUZPNZSA-N 498.358 6.160 30 40 JKEB O=C1C(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)c2ccccc21 408912000 PJNYZLRWKMMMIO-UHFFFAOYSA-N 488.164 6.798 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(N4CCCCC4)cc3)S/C2=N/c2ccccc2)cc1 408917236 POAQMASLLMXAAW-NGWFYZAESA-N 497.620 6.179 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc(OCC)c1OCC 408931520 MRMGQUAEKKJWHJ-ASDXCLGBSA-N 480.630 5.853 30 40 JKEB CCN(CC)c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(OCc2ccc(Cl)cc2)c1 409034269 NAMHYBSKFKGXAD-PNQUVVCRSA-N 499.858 6.479 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C 409037401 CFBGBRTXFQVYTQ-WDZFZDKYSA-N 477.216 6.060 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1OCc1ccc(F)cc1 409040504 YMPWFFXYWIZKFF-OHUIHDMLSA-N 482.371 5.856 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409066358 AILHIGYOFMAVSI-FYJGNVAPSA-N 470.377 6.948 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc(OCc4ccccc4Cl)c3)c2C#N)C1 409078347 BTENRZQKXFXKCY-MKCCAMSKSA-N 463.046 7.754 30 40 JKEB C=CCOc1c(Br)cc(CNc2ccc(Br)cc2)cc1Br 409205513 OIDBLJFPZVVOSA-UHFFFAOYSA-N 476.006 6.151 30 40 JKEB Cc1cccc(-n2nc(C(=O)O)c(/C=C\c3c4ccccc4cc4ccccc34)c(C#N)c2=O)c1 409207598 YHYRQYCRVZYMBT-YPKPFQOOSA-N 457.489 5.588 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409208079 AQPWWYZYAQETHI-SSDVNMTOSA-N 494.041 6.800 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1 409288051 CENDIPYVKIIQBN-UHFFFAOYSA-N 462.347 5.183 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(Cc2ccccc2)c2ccccc12 409300357 WCUPWKVDDWMEII-UHFFFAOYSA-N 499.412 5.915 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409341596 DUFBXHRCMDYYNH-QGZVFWFLSA-N 498.052 5.210 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(OCC)c1OC 409359411 OFWMGAXCYRGPGJ-HYARGMPZSA-N 480.586 5.114 30 40 JKEB COc1cc(C)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1C(C)C 1531215024 SQIQAIMDHLCFAS-ZMFRSBBQSA-N 470.411 5.779 30 40 JKEB Cc1ccc(COc2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1 1531385606 YZVXWYFAHMTSTC-UXHLAJHPSA-N 490.519 5.741 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(C(=O)O)cc2)o1 756563 GRQVBCKLOOYWJW-NDEPHWFRSA-N 463.533 7.108 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)n1nc(-c3ccccc3Cl)nc1N2 944025 RLBSDYUNBHGYGF-IBGZPJMESA-N 455.743 5.383 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1413522 JGGOABNEQKOXFA-MHZLTWQESA-N 496.563 5.396 30 40 JKEB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C#N)C1 2097901 UVQUNCUHNVLSPK-LJQANCHMSA-N 465.622 7.219 30 40 JKEB CCCCCCCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 2272814 AZVWXSKGNKDVQT-UHFFFAOYSA-N 466.676 6.095 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(C)cc1 2405181 VHENUJLKHLYISI-UHFFFAOYSA-N 453.590 5.930 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1 3320833 DAJNFKAXOAODJB-UHFFFAOYSA-N 495.384 5.337 30 40 JKEB N#Cc1c(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)sc2c1CCCC2 3326245 VIUWJGWAGXPJHH-NRFANRHFSA-N 463.990 5.652 30 40 JKEB Brc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 6473816 UHGAZAXPZBRLKH-BUVRLJJBSA-N 460.339 5.567 30 40 JKEB Cc1ccc(C(C)C)c(OCCn2cc(/C=N/NC(=S)NCc3ccccc3)c3ccccc32)c1 8985049 ULPASKBSTPBULC-ZCTHSVRISA-N 484.669 6.150 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1C 9009037 QXTPKXBETPMJCC-JOCHJYFZSA-N 483.351 5.484 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(F)c1)c1cccs1 9065246 UUAYTFJCBKTAGL-GOSISDBHSA-N 454.479 5.419 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c(OC)c1 9272174 PFOYHQRAXCLPTH-HSZRJFAPSA-N 463.917 5.449 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9311879 SUVYPAIOLOSCEU-PPHZAIPVSA-N 481.548 5.353 30 40 JKEB Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)s2)cc1 9349829 NWEOFUIDTUVTRC-GOSISDBHSA-N 479.539 5.108 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccccc4F)c3C)C2=O)c2cc(OC)ccc21 9420580 MWTVOOKWLIPDCC-LGJNPRDNSA-N 457.501 6.313 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 9498128 OFWQYMSYQXQDNG-UHFFFAOYSA-N 462.497 5.101 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1)c1cccc(Cl)c1 10577520 RTSTYRGUVBNEMF-UHFFFAOYSA-N 477.977 5.279 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccccc1 13839260 DHMHQFZPCDGVRY-HXUWFJFHSA-N 452.967 5.242 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 15413729 YTLMLEWYPAMDSY-HFJWLAOPSA-N 470.594 5.757 30 40 JKEB CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4c(c3)Cc3ccccc3-4)cc2)cc1 16638596 PJZSJYZPWFKNJS-STKMKYKTSA-N 475.588 7.797 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCOC)cc1 16713766 YMESDUXDIRQSLR-RUZDIDTESA-N 465.590 5.207 30 40 JKEB C=CCOc1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1 16733556 OGAQVJAAXZYUTR-UHFFFAOYSA-N 452.388 5.954 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H]1c1cccs1)c1ccco1 16742348 FKKFHDSMPVDZHP-QGZVFWFLSA-N 499.570 5.407 30 40 JKEB COc1ccc(Br)cc1/C(O)=N/c1c(NCc2ccccc2)c2ccccc2oc1=O 20258460 UFEBEYYHZCNXMD-UHFFFAOYSA-N 479.330 5.813 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 25182051 HGPICESCJSBOPN-RUZDIDTESA-N 466.597 5.696 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Br 33348305 JAYRQVZNTQFWBD-WNIMSWJZSA-N 493.426 6.883 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 36253953 YGECXPHADDPKLR-FXZATJRASA-N 482.809 5.870 30 40 JKEB CCCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 59484229 YRPSFPXYIGSVIL-XHLNEMQHSA-N 455.627 7.882 30 40 JKEB O=C(Oc1ccccc1/C=N/c1ccc(Br)cc1)c1sc2ccccc2c1Cl 59500712 SNWKWBIGYQPEPZ-DHRITJCHSA-N 470.775 7.287 30 40 JKEB CCCCCCCCCCCCCCCCCCN(C)C(=O)c1cc(Cl)c2ccccc2c1O 59662829 PIPCDROFLJIMMV-UHFFFAOYSA-N 488.156 9.532 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Br)cc1 71234038 XPIUDGTVKBGCRT-UHFFFAOYSA-N 479.403 5.778 30 40 JKEB Cc1ccc2[nH]cc(CCN3C(=O)[C@@H](CC(=O)Nc4ccccc4)S/C3=N/C3CCCCC3)c2c1 101379542 YANXPIINHPZDMX-BGVLTHFVSA-N 488.657 5.680 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(OCC)c(OCC)c1 104360318 RPIAHZWJYGRWEY-BGABXYSRSA-N 491.786 7.763 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C=C3C)S/C1=N\c1ccccc1 223497304 IZDWVQLUVNTDGA-WAMJVRJTSA-N 475.658 6.267 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1O 254871253 SBYMDMJEDONQOI-INIZCTEOSA-N 459.502 6.771 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Cl)ccc1OCc1ccccc1F 408529005 GIBPNPVJCRIEHD-MTJSOVHGSA-N 473.356 6.603 30 40 JKEB CCN1C(=O)/C(=C/c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)SC1=Nc1ccccc1 408542551 KBYWVHRIRGILRO-SBZDMIGCSA-N 495.604 6.100 30 40 JKEB CC(C)(C)c1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)cc(C(C)(C)C)c1O 408749393 NYLBLZVFOUDIOH-YBFXNURJSA-N 477.457 7.186 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408762591 FDODJHRANMYICN-ONUIUJJFSA-N 498.604 6.146 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OC(C)C 408795268 BTJIDAPDQRELEF-YUMHPJSZSA-N 454.636 6.236 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 408846675 YHNAOQAPKDPJNL-RUZDIDTESA-N 485.967 6.051 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)c([N+](=O)[O-])c1 408889942 LMBPZUCPGAXJJF-FOKLQQMPSA-N 461.261 5.835 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C(=O)N2C)cc1 408914670 WZTGIRCPRIXEDB-KKUKGBFASA-N 496.592 6.448 30 40 JKEB CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408940174 NQBUPFKNYBREJY-LUFODCTDSA-N 487.441 7.733 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 409053966 FDACPEGVYCZBKQ-CAOOACKPSA-N 487.191 6.549 30 40 JKEB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc1 409230443 DHSQQIWQHZBDQT-HDWRAJSQSA-N 493.588 6.022 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(F)cc4)N(CC)C3=O)c2C)cc1 409246298 ANSKOVKYVIMJBC-NEQGSXNKSA-N 491.588 6.034 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(OCc2ccccc2F)cc1 409295797 GDGGVHYKZLVOCI-UHFFFAOYSA-N 489.506 6.410 30 40 JKEB CCn1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21 409321334 FSACRNOXUYCKFZ-UHFFFAOYSA-N 477.406 6.064 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1C 409386215 LSUZSHUWCVKJNA-WKULSOCRSA-N 480.480 7.046 30 40 JKEB C=CCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)c2ccccc21 409386687 FRLLKERHGHOVBI-BYNJWEBRSA-N 476.001 6.186 30 40 JKEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C(C)C)cc2)C4=O)cc1O 524729674 DGTNXYAQZHPCTB-AYUJEJKZSA-N 456.494 5.581 30 40 JKEB biogenic CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531264725 DFXDFECPQSHTLD-CAUYNWHBSA-N 472.383 5.352 30 40 JKEB Cc1cccc(NC(=O)c2sc(NC(=O)c3ccc(Cl)c(Cl)c3)c(C#N)c2C)c1C 871301 GHTUCVJVFRVODZ-UHFFFAOYSA-N 458.370 6.356 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2)cc1OC 1076932 BQHPUUQBTIQNJQ-ACSYHNTCSA-N 470.569 6.082 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O 1438881 ROBCTMOINUPRSP-DNOBIOAJSA-N 499.563 5.115 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)Nc1ccccc1F 2188230 ZONPAXZJFODFIZ-BHGWPJFGSA-N 482.518 5.531 30 40 JKEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 2386718 WEUHHJSKXZGGSQ-VTNSRFBWSA-N 477.572 5.151 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1 2403401 SQMPLEJWBWQQEN-CCVNUDIWSA-N 454.921 5.263 30 40 JKEB COc1ccc(Nc2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)s2)cc1 3264872 SWDSJGUAKYUMRG-DEDYPNTBSA-N 452.605 5.263 30 40 JKEB aggregator Cc1cccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2cccc(C)c2)c1 4088822 MXTVMEPSZJVYEA-SMTACHQSSA-N 478.042 7.136 30 40 JKEB C[C@@H](/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(O)cc1)c1ccccc1 4109159 ZLMGMDPZJSMDLJ-MHHTWEAUSA-N 459.596 6.000 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc([N+](=O)[O-])cc(Cl)c1Cl 6077107 VQHLXBZIWRVXCX-DEOSSOPVSA-N 467.352 7.364 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 6136665 GMPYBJAAQAHTPV-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1OCc1ccccc1 8398081 PUVXQDUTIOUNKW-QGOAFFKASA-N 454.953 7.394 30 40 JKEB CCOc1ccc(S(=O)(=O)/N=C2\C=C(Sc3ccc(C)cc3)C(=O)c3ccccc32)cc1 8439129 USFMUCSTMDMJEU-WNAAXNPUSA-N 463.580 5.444 30 40 JKEB CC(C)(C)c1cc(/C=N/c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(C(C)(C)C)c1O 8951382 CWZNOZBXPDRMOG-KBVAKVRCSA-N 474.048 7.789 30 40 JKEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9043118 FOTFACDTTFDNPJ-SBXHHDGASA-N 483.008 5.058 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9292562 RQIKGWQXVBRHLN-XHCCPWGMSA-N 481.592 6.086 30 40 JKEB Cc1c(Cc2ccccc2Cl)c(N[C@@H](C)c2ccccc2)n2c(nc3ccccc32)c1C#N 9308558 OVLMYCFOBWIULO-IBGZPJMESA-N 450.973 7.085 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 9311474 JGSJQDISELNWDP-WSDLNYQXSA-N 494.956 5.517 30 40 JKEB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21 9614544 DCJTYCCCKMHHFF-LFNCSFBISA-N 483.564 5.254 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(-c2ccccc2)cc1 12346957 KHHYKWKANKFXGF-RUZDIDTESA-N 461.565 6.033 30 40 JKEB Cc1ccc(/N=C2\C(Nc3ccc(C)cc3)=CC(=O)c3oc4ccc(Nc5ccc(C)cc5)cc4c32)cc1 12524005 XZPRTVKTZTYPLD-WIKZRCHHSA-N 497.598 8.415 30 40 JKEB CC/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C/c1ccccc1I 12621093 KXCDAICZHGIENX-LDYSMASRSA-N 461.372 5.241 30 40 JKEB C=CCn1c(SCC(=O)N2CCC[C@H]3CCCC[C@@H]32)nnc1-c1ccc(Br)cc1 12772157 SPNQTJLJFUWNFV-APWZRJJASA-N 475.456 5.167 30 40 JKEB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc(C#N)c(Cl)c1 12778110 MFGJXNOHNYPXRQ-ZDUSSCGKSA-N 499.379 5.336 30 40 JKEB Cc1cccc(C(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)c1 12955391 RSVPDMFIAOTDMT-UHFFFAOYSA-N 467.572 7.303 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 13111168 LWVLYAUSXATZRX-CVKSISIWSA-N 462.506 5.074 30 40 JKEB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C/C(=O)c2ccc(Br)cc2)cs1 15187916 XCTKMNKYDHBKCC-MDZDMXLPSA-N 461.768 6.140 30 40 JKEB COc1ccccc1C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1cc(F)cc(F)c1 22710398 ZSVFEPGIFHWGSH-RKOGDMNLSA-N 474.507 6.040 30 40 JKEB CCOc1cccc2cc(C(=O)/C=C/c3csc(N(C(C)=O)c4cccc(C)c4C)n3)oc12 25043667 JPSPFRIBUDJWBR-OUKQBFOZSA-N 460.555 6.486 30 40 JKEB COc1ccc(/C=N\NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1OCc1ccccc1 33413810 GKGLMBVHUSSJEE-QDTIIGTASA-N 493.938 6.267 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)c1C 59566920 IFCIOHRZITXDDT-MTJSOVHGSA-N 470.425 6.909 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95949897 UUNHONFHQDYGRZ-YUEVFYOWSA-N 496.732 7.582 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1 100856795 NPAWJZVFMDWZTP-NKFKGCMQSA-N 455.645 6.840 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1 100864233 XDXMNCYFOMQSNQ-CJLVFECKSA-N 469.628 6.530 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 102501204 KCIBFHDPJBZZTB-MRJHHRETSA-N 492.578 5.310 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3cccc(F)c3)sc2c1 102539701 FGOMQXHNKQITKV-MRJHHRETSA-N 478.501 5.362 30 40 JKEB CS/C(=N/c1ccccc1)N/N=C\c1cc(C)cc(/C=N/N[C@H](Nc2ccccc2)SC)c1O 108580630 CQSBUOCVPAJYGX-FABXJDPWSA-N 492.674 5.357 30 40 JKEB 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 245380071 QGWDYPREORDRIT-RSMWRZIGSA-N 468.678 6.621 30 40 JKEB biogenic,in-vitro C=CCOc1c(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cccc1OC 408532349 OCPKNBMANVPULU-LICLKQGHSA-N 452.384 5.973 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1nc2ccccc2s1 408597175 YBJGUBTWZDJLST-UHFFFAOYSA-N 487.610 5.537 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)ccc1Br 408721822 ZSWOETNAMHRLRP-ZVBGSRNCSA-N 490.111 5.778 30 40 JKEB CCOc1cc([C@H]2NC(=O)N(c3ccccc3)C(C)=C2C(C)=O)ccc1OCc1ccccc1 408732300 UBLMLJVOKIWJAO-HHHXNRCGSA-N 456.542 5.798 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408753344 MCPHBUFRXGHGOV-UYRXBGFRSA-N 473.392 5.477 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)cc2)cc1 408768129 TYAOHSCDYUSQRP-OGLMXYFKSA-N 475.386 7.408 30 40 JKEB O=C1NC(=Nc2cccc([N+](=O)[O-])c2)S/C1=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 408815971 SAFMIDFDSSTGHC-FMCGGJTJSA-N 472.501 5.629 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O 408834703 WWUTYMDXIYAUFE-ZROIWOOFSA-N 485.245 5.243 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N\c1ccccc1 408864013 SHJVFNLTKVZEPP-CZCFBLPSSA-N 471.420 6.337 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccccc1 408873691 UVEABMLWBICJTH-SWSKHNDHSA-N 482.649 7.448 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C(=O)N1CC 408910938 ICVDBHKOPGSBCJ-DRSSFZSDSA-N 486.637 6.769 30 40 JKEB O=C1/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 408916931 IYKDYPDBXXGHQF-FONFATMFSA-N 495.387 7.651 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)o2)c1C 408918650 NFOOTXKKTJWRIM-TXOYAAFXSA-N 498.560 6.439 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)ccc1O[C@@H](C)C(=O)O 409009609 GVGDKENFBMILCO-KACRSCBYSA-N 488.565 5.351 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)o1 409076984 CDMLXWBHOMYKJH-WWSGVFNASA-N 477.674 7.341 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409214722 YDGYACJTDTXAMP-RDRPBHBLSA-N 472.382 7.879 30 40 JKEB Fc1cccc(Cn2ccc3cc(/C=N/c4cccc(I)c4)ccc32)c1 409246570 IVSSHNOUSDWJEN-AFUMVMLFSA-N 454.286 6.184 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(C)(C)C)cc3)cc12 409294026 NAOZXNDILBXXLM-UHFFFAOYSA-N 481.552 6.125 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409298770 OGQRQCMTJNRFNO-UHFFFAOYSA-N 453.885 5.357 30 40 JKEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 409313782 IZPWWHQTXAIFFR-OAHLLOKOSA-N 484.394 5.300 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc2n1C 409331925 IFKSSLJHICKGDJ-UHFFFAOYSA-N 477.406 5.889 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OCC)c1OC 409352244 XFPZXIZZIYHVJF-UNOMPAQXSA-N 479.545 6.247 30 40 JKEB CCOC(=O)[C@@H](C)n1c(C)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384522 HXZMNFCKEREWCH-UZOOHMMHSA-N 478.552 5.333 30 40 JKEB CCC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cc(F)cc32)[C@H](C)CC12CCCC2 1548338370 SCNMPKPAUXVEDI-MHTXLSKPSA-N 492.591 5.053 30 40 JKEB O=C(c1cc(Cl)ccc1OCc1ccccc1)[C@@H]1O[C@@H]1c1cc(Cl)cc2c1OCOC2 940989 QIUOJRWXDKYYSX-RPWUZVMVSA-N 457.309 5.762 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccccc3)CC1=O)O2 974930 AAELFPNIHJJWMU-FGZHOGPDSA-N 478.544 6.013 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1I 2066350 CUCWVAOADQMADP-HXUWFJFHSA-N 493.385 5.239 30 40 JKEB NC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 2151211 RUXHMNKIQJSCIF-DEOSSOPVSA-N 454.957 6.004 30 40 JKEB CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 2372171 GKNDEZWURCNTEY-UHFFFAOYSA-N 463.047 5.358 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc(Br)cc3)ccc2C1=O 2411577 ZWKRJLUOSMIOFT-MYKKPKGFSA-N 497.341 5.670 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 2412641 KKNNVDTYKKUSOU-JFLMPSFJSA-N 489.626 5.241 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 2757633 GOXPZNDMCLBCHX-NFQMXDRXSA-N 494.006 6.717 30 40 JKEB C[C@@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1-c1ccccc1 3279161 WJTLFSYKRBEBQI-INIZCTEOSA-N 496.017 5.393 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2 4047861 VDBAIGLFWBMIKT-NRUKRWIHSA-N 472.588 7.245 30 40 JKEB CCOC(=O)CC1=N/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)S1 5433375 VWUBJOURPJVLTP-UNOMPAQXSA-N 451.935 5.159 30 40 JKEB CN(C)N1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\c1ccccc1 8408172 AFOMEORYSANRDJ-AGPWXHRDSA-N 479.605 6.499 30 40 JKEB CC(C)(C)[C@@H]1CC[C@@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 8426314 OQKCDFWHWJHSTC-PHQYCYDZSA-N 482.624 6.928 30 40 JKEB C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C(C)(C)C)C3 8432069 LUSMJOMQITZMPI-MRXNPFEDSA-N 454.661 6.275 30 40 JKEB CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 8432130 HGTZGUAMVXEBHW-DEOSSOPVSA-N 486.534 6.571 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 8821069 QQAMPJQOPBRGFJ-LICLKQGHSA-N 460.298 6.053 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 9086048 PHKWOWOJFKDCHY-JOCHJYFZSA-N 461.901 5.300 30 40 JKEB Clc1ccc(COc2ccc(/C=N/NCc3c(Cl)cccc3Cl)cc2)cc1Cl 9196938 WLUVFQVSLFHXHF-KBKYJPHKSA-N 454.184 7.003 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(OC)cc1 9236835 MOJLGQKCXIBHQU-AFJIDDCJSA-N 497.551 5.914 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(CC)cc2)c(C)c1 9272353 PFJSTLUCCZWABR-HHHXNRCGSA-N 484.596 5.910 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(C(C)(C)C)cc1 9680340 MXBRGKPBUBLUPY-LJAQVGFWSA-N 478.636 7.437 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1[C@H]1COc2ccccc2O1 9713467 YAELSJHFFHQUOV-IIBYNOLFSA-N 460.559 5.130 30 40 JKEB O=C1/C(=N/Nc2ncc(C(F)(F)F)cc2Cl)c2ccccc2N1Cc1ccc(Cl)cc1 12604217 YPZFFWLYYPSGAM-MTDXEUNCSA-N 465.262 5.770 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 13842035 HJTOBNZQUNEONB-UHFFFAOYSA-N 471.995 5.037 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)N(CCC3=CCCCC3)C2=O)cc1 15912385 LNOAIHHTIINCIF-DXWCKFLSSA-N 489.641 6.048 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc1 17307583 KNRIJXLXKKYCHT-OAQYLSRUSA-N 477.561 5.577 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 20230017 QKALZSDAKIAKRS-SANMLTNESA-N 494.632 5.183 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)c2C#N)C1 22741555 OAOMXFYRNOSAIM-LBPRGKRZSA-N 484.444 5.787 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NC(=O)c1ccc(Cl)cc1 23955642 ICHRXSAPEJSIBY-UHFFFAOYSA-N 499.036 5.177 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C2=O)c2cc(OC)ccc21 28182822 OAMNMKOFZPJRSV-MIIWGQOJSA-N 460.574 5.470 30 40 JKEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc(C)cc3Br)o2)c1[N+](=O)[O-] 33401096 RSVQTILEJQXXBI-QPJJXVBHSA-N 470.279 5.215 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1cccc(C(=O)O)c1 35656708 BWTLWHGYPUGNMV-BVGVAWRYSA-N 458.539 5.588 30 40 JKEB CCNC(=O)O/N=C1\CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C 38802143 PFRLVNVJKGKXOK-QHAWUGPLSA-N 458.643 5.963 30 40 JKEB Cc1cc(O)c(CN2CCN(c3cccc(Cl)c3)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 41585240 SSPDNIPNAYMHGC-OYKKKHCWSA-N 478.951 5.432 30 40 JKEB COc1cc(C(=O)/C(=C/c2ccc3ccccc3c2)c2nc3ccccc3[nH]2)cc(OC)c1OC 49551937 YXEGQXRNHYWNHU-JCMHNJIXSA-N 464.521 6.165 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1cccc(C)c1 59135527 IWFMHCUOUBZNIA-LFVJCYFKSA-N 470.500 5.948 30 40 JKEB Cc1ccccc1C(=O)Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 59193733 CUEOSQSVYBBNFX-UVHMKAGCSA-N 482.392 7.091 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N/c3ccc(CC)cc3)N(C3CCCCC3)C2=O)cc1OCC 100296860 UVIWUURGDSCYFC-DVBZBPMPSA-N 492.685 7.373 30 40 JKEB C/C(=N\[C@@H](C)C12CC3CC(CC(C3)C1)C2)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 101156758 XGMXNAMSEQSVKI-MHOIFGPSSA-N 488.579 6.208 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C)o3)sc2c1 102806371 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O=C1/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 408601573 KONUFXOWMHRXKO-JTUAQWGLSA-N 474.944 7.548 30 40 JKEB CCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(Cl)cc1 408725899 NTJRLRZKCAYGDZ-ZMFRSBBQSA-N 499.796 6.403 30 40 JKEB Cc1cc(/C=N/c2cccc(I)c2)c(C)n1-c1ccc(Br)cc1 408739657 YMYJHWCJRJUMIW-WSDLNYQXSA-N 479.159 6.212 30 40 JKEB O=C1NC(=Nc2cc(Cl)ccc2Cl)S/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 408748420 DEJPPAAXVMZRFK-RQZCQDPDSA-N 484.191 7.452 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1cccc(F)c1 408849781 ZCGAEWNPPAQOIT-XKZIYDEJSA-N 452.482 5.444 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1 408867937 MOHPLRJREGPLRB-YVLHZVERSA-N 462.756 5.205 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1 408893666 CLPILETWOXQASS-UHFFFAOYSA-N 465.634 5.807 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(C)c(C)c1 408896129 JSAOHVSONRNODO-UHFFFAOYSA-N 485.624 6.324 30 40 JKEB Cc1ccc(Sc2oc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Br)cc1 408908926 FCWYOTIUGZOJBD-KEBDBYFISA-N 477.296 5.764 30 40 JKEB Cc1c(/N=C2\S/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)N2C)cccc1C(=O)O 408932296 BXEYGKSLRLPLSD-LKDLRLLFSA-N 479.989 5.988 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc1)N2 408939209 LWBBRFWKALUSGD-OIMUAXCOSA-N 470.616 8.151 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)cc2)C2=C1CC(C)(C)CC2=O 409066380 OKNYWWPJYHCDFG-UHFFFAOYSA-N 465.590 5.246 30 40 JKEB C=CCOc1cccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)c1 409071786 SFVYHRSMBBKCEF-UHFFFAOYSA-N 477.601 5.412 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccccc3Cl)c2C(=O)Nc2ccccc2)C1 409086896 RZVGSPSBHASFQG-UWSVQNCHSA-N 451.035 7.555 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)c1 409215662 DBKXPGXJUDVFPF-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)S/C1=N/c1ccc(F)cc1 409228649 CAPVVCIKRVIYCR-ZLYYQPRPSA-N 483.996 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C=CCOc1ccccc1/C=C1\SC(=S)N(CCCCCCCCCCC(=O)O)C1=O 8821258 JRJLXPCPVDLMLL-UZYVYHOESA-N 461.649 6.048 30 40 JKEB Clc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1 8872015 IDIOQXGRWFEZKG-YZSQISJMSA-N 465.989 5.212 30 40 JKEB COc1cc(C(=O)/C(=C/c2ccc(Br)cc2)c2nc3ccccc3o2)cc(OC)c1OC 9030817 FTZRWPTYZSEPEX-PDGQHHTCSA-N 494.341 6.040 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC[S@@](=O)Cc1ccc(Cl)cc1 9129263 VVALVTJXLINZBJ-YTTGMZPUSA-N 495.094 7.043 30 40 JKEB CC[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4sccc4C#N)n3C)cc2C1 9255760 UKJSEQZVXACNAF-STQMWFEESA-N 457.650 5.111 30 40 JKEB Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5ccccc5)n24)COC(C)(C)C3)cc1 9580635 WPZBGZCSFPSUFE-UHFFFAOYSA-N 455.587 5.797 30 40 JKEB N#CC1(C#N)[C@H](c2cccc(O)c2)[C@@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@@H]21 12324822 GJPNRQJYXQOAEA-NLDZOOGBSA-N 467.528 5.830 30 40 JKEB CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 13563046 ZRTRNTQTGRJTDZ-VTNSRFBWSA-N 452.522 5.153 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1 15011746 KJXAQNKRWVEXMW-HYARGMPZSA-N 450.947 5.819 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cccc2ncccc12 28615443 ATZPNXZYMACWJE-CNPBBGJZSA-N 490.654 6.408 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc(Cl)c1Cl 30738711 OCHXVSVZMNLETL-MUDXAEFUSA-N 478.470 7.158 30 40 JKEB COc1ccc(/C=C2/N=C(SCc3ccccc3C#N)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 33541319 XLPDJDUKJAQJGU-YDZHTSKRSA-N 489.984 5.906 30 40 JKEB Oc1cc(Br)c(/N=C/c2cc(Br)cc(Cl)c2O)c(Br)c1 38162390 CZTMQTGVIMWIQV-BLLMUTORSA-N 484.369 5.789 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(Cl)cc2Cl)cc1C 44858928 UIDHRKZUNGOXTO-QHCPKHFHSA-N 481.383 6.081 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 58826768 LXUJNFLETNGHNJ-LQNQUEJISA-N 499.592 6.784 30 40 JKEB CCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCOc3ccc(Cl)cc3)cc2)cc1 59663728 GQPLUAIOVLZJRW-UHFFFAOYSA-N 497.031 7.756 30 40 JKEB C=C(C)COc1ccc(-c2c3oc4c(C)c(O)ccc4c3nc3c2c(O)nn3C(C)C)cc1OC 79490002 ZVNFBAPVIQTXHO-UHFFFAOYSA-N 473.529 6.262 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)c1 83316773 RGEWACVHNSWFHO-NHDPSOOVSA-N 457.382 6.630 30 40 JKEB COc1cc(/C=N\Nc2ccc(Cl)c(Cl)c2)ccc1OS(=O)(=O)c1cc(C)ccc1C 97991165 GHYJLLNTTCIMAZ-MXAYSNPKSA-N 479.385 5.833 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3Cl)c3ccccc13)[C@H]1C=C[C@H]2C1 100935526 FYBWGBSSUACVGO-QLBRMZAWSA-N 464.352 5.137 30 40 JKEB O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102600970 RYTBUWSLGWDXMH-YDJIHCHBSA-N 452.825 5.014 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102701598 GKEUWXANWCICGO-NHFXJNLRSA-N 494.544 5.127 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccco2)c1 102897020 RMDRLPAJXHNIQG-PGVNHDJNSA-N 460.511 5.141 30 40 JKEB CC[N+](CC)(CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C)CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 103588889 MFUCFIXJPGPRBR-PYMIQOSHSA-N 462.695 5.359 30 40 JKEB CCCCCCCCCCCCS[C@@H](CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 222799115 VOVLAPGNGVNAFQ-SANMLTNESA-N 481.167 8.509 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 226341198 OWOFJEWTRIWPHA-VOTSOKGWSA-N 486.587 6.186 30 40 JKEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c1C#N 408749190 FIOFKOQBABIMJG-UHFFFAOYSA-N 480.018 5.648 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4Br)c3C)S2)cc1 408763239 OOMGCGCCLFIAEU-HMAPJEAMSA-N 480.431 6.311 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)cc(Br)c2O)S1 408844321 HYDQHTDZDNCONI-CHHVJCJISA-N 498.196 5.126 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)S/C1=N\c1cc(C)ccc1C 408909829 IKTGTTMZGWLJNB-POHNCSCLSA-N 458.425 5.756 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N\c1c(C)cccc1C 408910286 JKTVNOIATCLQJI-IKFAVLQYSA-N 479.649 7.239 30 40 JKEB CCCCCOc1c(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)cccc1OC 408914724 XHVLPPHXZZVIBH-DKCMOLDMSA-N 452.620 6.505 30 40 JKEB CCOc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cc2)cc1OC 408931773 QCJRMJPVFPDOLI-LSHDLFTRSA-N 464.225 5.163 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C)cc1 408944184 TZFJVECCFQIMCE-MXAYSNPKSA-N 484.896 5.889 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccc(C)cc5[C@H]5C=CC[C@H]54)cc3)cc2)cc1 408945792 XISOCZQDWFKPEN-WLXYVUAESA-N 484.643 8.460 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccc(F)cc1 409008981 PYBDAYRORKIQOJ-DHRITJCHSA-N 487.965 5.816 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 409029756 AYGCEEHMMKQDKX-PZOKPFNQSA-N 463.180 6.286 30 40 JKEB CCOc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 409045380 GMTPPFJPOMEWEP-UHFFFAOYSA-N 496.195 5.738 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccc(C(=O)O)cc1 409056400 RELVFNFFCFYTLB-UHCYRAGWSA-N 497.370 6.031 30 40 JKEB CCCOc1c(I)cc(/C=N\Nc2nc3ccccc3s2)cc1OCC 409063171 HYAMQDHWNPTMHD-MTJSOVHGSA-N 481.359 5.534 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 409209524 GBYDCVXUJLPGGX-RWPZCVJISA-N 464.790 7.894 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4C)C3=O)c2C)cc1 409238915 OJDYACFUOVFGAD-PXLXIMEGSA-N 489.959 5.287 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)S/C1=N/c1ccc(OC)cc1 409246937 LJGBLPFIXSKLEP-TZIVZOBOSA-N 460.397 5.148 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1Cl 409357611 AREHPORYFZBHLB-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 409406387 QJAMCBNXZDMKDZ-UHFFFAOYSA-N 463.522 5.566 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@@H](C)CC 1531297133 NPCFUSOPUVTUDI-XHCMJAMOSA-N 476.802 5.824 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)CC 1531318788 ZSFAFFXUHLMLJG-KIQCMGJBSA-N 487.354 5.079 30 40 JKEB C[C@H]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)c(C(F)(F)F)c2C1 663900 JPGNGTDQURXASD-LBPRGKRZSA-N 490.576 5.640 30 40 JKEB CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)s1 718190 PMNKPWZDMFFPCI-CBZJRKILSA-N 460.599 6.307 30 40 JKEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@H]2C)C3=O)cc1 2134900 SZAQASNWKJTRST-PZLUAEMBSA-N 454.478 5.280 30 40 JKEB biogenic COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 2257547 REWMAGMAYRTANA-XJBRANNNSA-N 453.567 6.023 30 40 JKEB Cc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 2345463 HKBYQYNQNVNIQE-HSZRJFAPSA-N 466.541 5.179 30 40 JKEB Oc1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 3113721 NTVBGVGCWWYAHU-YCPBAFNGSA-N 496.575 7.674 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2ccc(Br)s2)sc2c1CCCC2 3766355 FSJYSOHNRZXDJF-ZMOGYAJESA-N 459.434 6.132 30 40 JKEB COC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N 5929281 YKGBKUOJGICBQG-UHFFFAOYSA-N 491.619 5.928 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 8859761 QHOJXLWUHMCMFL-VWLOTQADSA-N 472.541 5.048 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1cccc(Br)c1)OCO4 9129069 IWYMAYHPYXQRHB-IBGZPJMESA-N 478.386 5.817 30 40 JKEB COc1c(Br)cc(Br)cc1/C=C1/S/C(=N/c2ccccc2)NC1=O 9310384 JZAFETKFKKYGJY-RIYZIHGNSA-N 468.170 5.112 30 40 JKEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9373742 YPXXZJRHTMXFIW-JOCHJYFZSA-N 491.415 5.168 30 40 JKEB CC[C@H](C)c1ccc(OCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1 9459102 QDJXTCFKKXHBFF-MJDZGMBVSA-N 468.626 7.290 30 40 JKEB Cc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 12275870 RLNFTZUDJDFPDB-OLFWJLLRSA-N 496.552 5.554 30 40 JKEB COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2F)sc2c1CCCC2 12416446 BHDQRPJGTUUXKQ-JOCHJYFZSA-N 494.588 5.159 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@@H]1NC(=O)N[C@@H]1C 12445211 LPZXTQNJJLOMQX-BUVFEPMLSA-N 487.431 5.916 30 40 JKEB Oc1ccc(-c2ccccc2)cc1/N=C/c1cc(Cc2ccccc2Cl)cc(Br)c1O 16492890 KNAVNUJSJHXQJK-MUFRIFMGSA-N 492.800 7.522 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc3ccccc23)nc1-c1ccccc1)c1ccc(Cl)cc1 16751725 XOVPCDYHEGXGBD-STBIYBPSSA-N 482.996 7.315 30 40 JKEB CCOc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3cc4c(cc32)OCO4)cc1 18199966 QYGDIPGMRYWMJY-ADXZGYQBSA-N 499.563 5.789 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 20264452 DSNHVWYDTHOVRV-RUZDIDTESA-N 478.633 5.303 30 40 JKEB C=CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1C1CC1 20972524 AJMFXRWUIVTKNX-IBGZPJMESA-N 467.982 5.058 30 40 JKEB COc1cc(C(=O)/C(=C/c2cc(C)n(C3CC3)c2C)c2nc3ccccc3[nH]2)cc(OC)c1OC 49551948 ILWCWBPKANIGSD-BKUYFWCQSA-N 471.557 5.765 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2O)S/C1=N/c1ccc(OC)cc1 97466914 RBCDLZMVOOCHAV-PQUPTFKKSA-N 481.799 5.831 30 40 JKEB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 98001191 OUCXADPBRDPCRY-AWEZNQCLSA-N 497.260 6.453 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(Cl)c1O 100230996 SYAZJZLVXLBFGS-KIZKDISCSA-N 479.001 6.870 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 102726784 LIATUZKSIFHMTM-AYWGPLOBSA-N 454.551 5.793 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3cccs3)sc2c1 102727282 XMQMSIWTDCFIER-YDJIHCHBSA-N 480.998 6.200 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 108225504 MCSRHVIUTHCGEC-RCCKNPSSSA-N 484.980 5.754 30 40 JKEB CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 118918582 PCQOCZFRNWALDD-NBUHJOLHSA-N 455.683 5.942 30 40 JKEB 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 245380070 QGWDYPREORDRIT-OXYUVGQYSA-N 468.678 6.621 30 40 JKEB biogenic,in-vitro CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccccc1F 408532820 WCDMWHRPAKPZRK-HMAPJEAMSA-N 482.964 6.348 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 408623819 ZNNZBNZHQWAOLI-UHFFFAOYSA-N 450.560 5.230 30 40 JKEB O=C1NC(=Nc2ccccc2Br)S/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 408748553 DYSGPEYOSJWKOW-LICLKQGHSA-N 494.197 6.908 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OCC 408754428 KIFPIVABGHSFKQ-MOSHPQCFSA-N 488.993 5.135 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(CC)cc4)NC3=O)c2C)cc1 408756700 UCAUJZKAWPDLSN-JLPGSUDCSA-N 473.598 5.725 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1Cl 408775317 PERQLXQGCNKYFC-YNMQQHPQSA-N 491.056 6.810 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@@H]4C)C3=O)c2C)cc1C 408873255 RRGGIZBORPNCCM-CPGGPLJISA-N 497.708 7.894 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C)cc1 408909000 BKBCOACJMBUDCF-LRMCZWSXSA-N 485.436 7.964 30 40 JKEB Cc1c(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c2ccccc2n1Cc1ccccc1Cl 408965718 XIPOZYRKNKYKLU-ZVHZXABRSA-N 475.976 6.682 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc(C(C)(C)C)cc3)sc3c2CCCCCC3)c1 408970237 DEFCSXJQWCWGLQ-ZCTHSVRISA-N 472.698 8.324 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 409201937 OUCYENCITILAQE-KBKYJPHKSA-N 483.620 8.047 30 40 JKEB O=S(=O)(Oc1cccc(/C=N\c2ccc(Oc3ccccc3)cc2)c1)c1ccc(Cl)cc1 409210978 MJAKLRBGLVGVTJ-IMRQLAEWSA-N 463.942 6.651 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(F)cc1 409221044 JWNFBYPLLTXFLO-QNARCQNLSA-N 471.897 6.271 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/NC(=O)N(Cc2ccccc2)C1=O 409245774 YYIXKYSKSKTTET-WGOQTCKBSA-N 459.505 5.383 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(I)cc1 409286991 RTNVETNSSJXNKN-UHFFFAOYSA-N 491.288 5.297 30 40 JKEB CC[C@@H](C)Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409299975 SXWTVQPSBKDEES-OAHLLOKOSA-N 456.384 5.516 30 40 JKEB CCn1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21 409307928 VNFKVDLUCIMFNA-UHFFFAOYSA-N 462.509 5.675 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 409353708 PZPJFGHVWVUCSI-UHFFFAOYSA-N 490.346 6.023 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1cccc2ccccc12 409378110 LXXNJUXCRYWIIC-MWLSYYOVSA-N 474.944 6.070 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409403047 KMOSRXQQHLWCEG-KRWDZBQOSA-N 476.374 5.886 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)c([N+](=O)[O-])c1 1531227093 OKUNDHPECLODFW-FIKYGGOLSA-N 487.354 5.079 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(C)(C)C)c2ccccc12 1531309934 OQGJLWBKBJZXBW-YNCTYVJUSA-N 493.449 6.556 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)CC 1531337295 VJGZTFCAABHSRT-FYHAJLKWSA-N 456.384 5.561 30 40 JKEB Fc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)c(Cl)c1 3113922 QWNRJTYJMPODAL-YCPBAFNGSA-N 473.685 6.529 30 40 JKEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3cccc(Cl)c3)nc2c1 3114637 AHATXHWTXXAYJG-KIBLKLHPSA-N 456.285 6.783 30 40 JKEB Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)c1 8440351 MKQPMSSHPAPOFL-OAQYLSRUSA-N 492.044 6.225 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc2ccccc12 9261957 KMYBWMYJECLHIQ-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9508017 PBXWSNHBHZXCBW-NRFANRHFSA-N 489.509 5.451 30 40 JKEB COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCCC3)c1 9907671 PHBKOLDIAFJXAZ-JFLMPSFJSA-N 480.586 5.664 30 40 JKEB COc1ccc(Br)cc1/C=C\C(=O)c1ccc(OC(=O)/C=C/c2ccccc2)cc1 12952455 YBWCNMOQFCNUAV-PTFGRDQSSA-N 463.327 5.973 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 13071000 FZLHJVYMJYJFQF-UHFFFAOYSA-N 493.997 5.909 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 13551468 RUUQNKVGEZVQKY-IBGZPJMESA-N 480.542 5.046 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567816 DZXGWPIUVABTQM-GOSISDBHSA-N 469.965 5.530 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3ccc(F)cc3)sc3c2CCCCC3)c(OC)c1 15946508 XFPFBFOTOLHAHU-JFLMPSFJSA-N 452.551 6.176 30 40 JKEB Cc1ccc(/N=N/c2ccc(O)c(/C=N/c3cccc(-c4nc5cc(C)c(C)cc5o4)c3)c2)cc1C 16311877 DABUZDUOEYOZIN-RRDKUXRRSA-N 474.564 8.600 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 35164421 JDMGHBLBKTXXKT-SANMLTNESA-N 462.634 5.866 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cccc(Br)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 40148046 UJIRXQCOMDOGKH-MUFRIFMGSA-N 487.353 7.016 30 40 JKEB Clc1nc2ccccc2cc1/C=N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 53386572 BIINVGDSXOTBBJ-DDIZTEBPSA-N 456.977 5.757 30 40 JKEB Fc1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)c2)cc1 59418358 YLCMKRUJDNOOSY-RDRPBHBLSA-N 483.551 5.380 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OC 97464934 KOOOFMRQQGFNDU-BQDIORIJSA-N 485.005 5.773 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S/C1=N/c1ccc(OC)cc1 100260106 CWAFQQVPTKJLRI-FEFWQSOOSA-N 475.570 5.455 30 40 JKEB CC(C)/C(Cl)=N\OC(NC(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F 100678779 QAEJFRVIWAMAFK-ORBVJSQLSA-N 473.723 5.873 30 40 JKEB O=C1C(Cl)=C(Cl)/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)C1(Cl)Cl 101028601 SEPDBADCADXYCQ-UKWGHVSLSA-N 490.406 5.089 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 102859383 SFCSSYQEAQRQBX-MRJHHRETSA-N 460.486 5.070 30 40 JKEB Cc1ccc(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1S(=O)(=O)N1CCCCCC1 105877948 JWIWZOIEWNVOMA-OHYPFYFLSA-N 487.625 5.227 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 226693946 XPNKTTYHSSITRS-SWNGJRIZSA-N 499.394 5.502 30 40 JKEB COc1ccc(C=Nc2ccc(-c3ccc(N=Cc4ccc(OC)cc4)c(Cl)c3)cc2Cl)cc1 256115714 JWTLKDNURNVSBN-UHFFFAOYSA-N 489.402 8.179 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Nc4ccccc4)cc3)c3ccccc32)c1 408541053 DJMBMDYSQMQBDI-ZCTHSVRISA-N 459.549 6.970 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)cc1Cl 408739587 YBAJUMYYQOVGNT-YUMHPJSZSA-N 498.051 7.615 30 40 JKEB N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CC=C[C@@H]21 408763553 ITVARRNVSSJFJQ-CUYJMHBOSA-N 457.917 6.525 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)c(Cl)c3)NC2=O)c(C)n1-c1cccnc1 408785365 YXBBKFJFHVOZAF-OCKHKDLRSA-N 487.810 5.797 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2cc(Cl)cc(Cl)c2O)sc2c1CCCC2 408790614 SWUBHKLSOUAOCH-WKIKZPBSSA-N 459.398 6.320 30 40 JKEB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/c3ccc(Cl)cc3)o2)cc1 408809802 JHRACCVQKHDQRZ-OGLMXYFKSA-N 479.001 6.383 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O 408874708 FNLLFWBWPZUQHJ-YUMHPJSZSA-N 468.597 6.205 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C(=O)N1CC 408931315 JWVNJRMQKUUDBB-XXZJRBTDSA-N 488.993 5.328 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)S2)cc1 408966598 PKCGCBZGYWHWRM-WGOQTCKBSA-N 485.008 7.272 30 40 JKEB COc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1O 408987639 QSDLTGFSNCLRBH-CMNMZUORSA-N 460.555 5.082 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3cccc([N+](=O)[O-])c3)sc3c2CCCCCC3)cc1C 409011574 GJDJVKCXBZSSNH-JVWAILMASA-N 461.587 6.935 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409013096 MIFWLLRESIUGLQ-BDFKGGEMSA-N 496.585 6.136 30 40 JKEB CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 409045786 HPIGZJIJQFFBCC-UHFFFAOYSA-N 463.401 6.792 30 40 JKEB C=CCOc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br 409059410 MZHROJIKICDPIX-SRZZPIQSSA-N 494.212 5.206 30 40 JKEB C=CCn1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409077739 FZFVGEVCRHRJBG-OFSKBFHASA-N 499.680 7.313 30 40 JKEB Cc1ccc(/N=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1Cl 409217144 SNAPAEKDMIRWKI-IPPBACCNSA-N 454.784 8.438 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC#N)cc1C(C)C 409276325 PRZZJSPFYKGLLL-UHFFFAOYSA-N 480.568 5.679 30 40 JKEB C=CCOc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409295134 CUGQIJGHVHPWMH-UHFFFAOYSA-N 455.901 5.910 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 409309211 CYJPWKKMUYSGNS-HNNXBMFYSA-N 471.374 5.294 30 40 JKEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409384704 FHJTXDLLBFSOPF-JVWAILMASA-N 463.603 5.320 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)c(OCC)c1 1531326627 PQWBQMLDZWBUBU-KSXCTLEASA-N 486.410 5.570 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCc1ccccc1-3 1814325 KCTWXSJBEPXHON-UHFFFAOYSA-N 479.026 6.038 30 40 JKEB CCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 2168339 FUVNIBMWBAQHLE-NDENLUEZSA-N 456.951 5.636 30 40 JKEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)c1 2226457 OTWVFMSNUNWNSY-MSXFZWOLSA-N 450.874 5.235 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C[C@@H](C(C)C)OC3 2248376 AJGXGTQMBIUMIA-NRFANRHFSA-N 470.704 6.915 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)cc1C 2387987 CHNGKCZRNPHONB-IPPBACCNSA-N 452.493 5.057 30 40 JKEB Cc1ccc(C)c(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)c1 2756539 UYFCVWFBYUMVCH-KRWDZBQOSA-N 451.595 6.829 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 3100782 IXVSINMHEUUEIA-JOCHJYFZSA-N 462.417 6.473 30 40 JKEB O=S(=O)(N/N=C/c1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 3128123 HGSHMUAECVJGGR-YCPBAFNGSA-N 494.347 5.372 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(OCc2ccccc2)cc1 4044545 OWUNOOKPOIXYFM-LJAQVGFWSA-N 459.589 7.619 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)c(C)c1 8433360 HMMIPAXOFCSIGN-ONUIUJJFSA-N 490.588 5.183 30 40 JKEB Clc1ccccc1/C=N/c1ccc2cc3ccc(/N=C/c4ccccc4Cl)cc3nc2c1 8885091 VXBTUAKVXPDDOO-RVSCTIAXSA-N 454.360 8.196 30 40 JKEB O=S(=O)(c1ccccc1)[C@@H](/C=N/OCc1ccc(F)cc1Cl)c1ccc(Cl)nc1 8888050 VHFADMHTNQHFTO-BPDXMKQKSA-N 453.322 5.245 30 40 JKEB CC(C)(C)c1ccc(OCCn2cc(/C=N/NC(=S)NCc3ccccc3)c3ccccc32)cc1 8983684 CDFBBMYEUPIVNL-AJBULDERSA-N 484.669 6.016 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1cccc2ccccc12 9195430 TVIKJHPWPASLRL-OKCVXOCRSA-N 479.407 7.248 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 9264402 TYOLAIMVNHOQOE-WHLCRQNOSA-N 479.536 6.787 30 40 JKEB Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 9584921 MCIAQRJUPXZUNQ-QFIPXVFZSA-N 454.555 5.258 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)SC1=S 9730918 FVNGLZOFTNRSAE-WQRHYEAKSA-N 464.381 5.554 30 40 JKEB C[C@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccc(C#N)cc1 12909573 UCIONBXMYQXQIF-JTQLQIEISA-N 467.428 5.961 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/Nc1ncnc2sc3c(c12)CCCC3 13477077 WFYVRHKTDQLOLB-QPJQQBGISA-N 482.201 5.247 30 40 JKEB C/C(=N\Nc1cc(C)nc(-c2ccc(Br)cc2)n1)c1ccc(Br)cc1 13563086 MYWMIVRYYJKGSC-ZMOGYAJESA-N 460.173 5.813 30 40 JKEB O=[N+]([O-])c1ccc(NN=C2C3CC4CC(C3)CC2C4)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 14358587 MEBYRZPQTHUTEH-UHFFFAOYSA-N 474.970 5.273 30 40 JKEB CCOC(=O)CSc1nc(-c2ccc(OCc3ccc(F)cc3)cc2)cc(C(F)(F)F)c1C#N 15228450 NBUCAXGEUJOMFR-UHFFFAOYSA-N 490.478 6.012 30 40 JKEB Cc1ccc(/N=N\c2ccc(C)cc2/N=C\C=N\c2cc(C)ccc2/N=N/c2ccc(C)cc2)cc1 16291650 OAXGODFYFJWGQS-GVYFPXRSSA-N 472.596 9.856 30 40 JKEB CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(F)cc3)n2)cc1 16728850 DTVPQSFVIONMLJ-UHFFFAOYSA-N 460.496 7.249 30 40 JKEB Cc1c(/N=C/c2ccc(OC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)c(=O)n(-c2ccccc2)n1C 16790771 RRUOEBLHZFRHBJ-VHKGRHTGSA-N 498.410 5.732 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)ON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20219072 FGEQFGUBZFZYMN-UHFFFAOYSA-N 480.796 5.978 30 40 JKEB COc1ccccc1CN/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 20763448 DGUCDQCRKJAVID-STBIYBPSSA-N 475.386 6.314 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)c2c1 35164852 NVMIDXKMBACJSO-SANMLTNESA-N 466.537 5.306 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@@H]12 35360939 CAUWLWJBCKQXGA-OVFYEYCDSA-N 459.630 6.012 30 40 JKEB biogenic CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CCCCC1)C2 37262695 CAFLOWWGYFEBFJ-MXHAAMJOSA-N 474.706 5.503 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 59959563 XEQYFPTVDZCLAG-JPXQZSQPSA-N 480.524 5.221 30 40 JKEB Cc1c(/N=C/c2ccccc2OC(=O)c2ccccc2Br)c(=O)n(-c2ccccc2)n1C 100846216 HXCZBZNZBANQOI-JVWAILMASA-N 490.357 5.217 30 40 JKEB C[C@H]1[C@H]2C[C@@H](C(=C3\C[C@H]4C[C@H]3[C@@H](C)C4(C)C)/C2=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1(C)C 101992425 URLXFCSQYNJUIV-IJROOLMGSA-N 466.582 6.582 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102650180 PMNAFTWSQHUSPT-NEMSTITPSA-N 473.956 5.328 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1 102931323 LTGQCZWZQGBYNV-LCPUNJGISA-N 486.377 5.379 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(F)cc1 102933258 LPCIEZPOZKOLHI-NHFXJNLRSA-N 493.447 5.109 30 40 JKEB CCCCCCCOC(=O)c1cc2cc([C@H](CC)[C@H](CC)c3ccc(O)cc3)ccc2oc1=O 104274845 DGIMEBHEEHARSG-RPBOFIJWSA-N 464.602 7.313 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N/c1ccc(OC(F)F)cc1 105756129 BVXIIHDVKPLUAH-VKWSUVGGSA-N 479.936 5.396 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4)c3C)S2)cc1 408752222 CINSICJLEJXXON-XKZIYDEJSA-N 451.979 6.038 30 40 JKEB CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1 408755040 XWMUDRZTWLZQRX-WOJGMQOQSA-N 475.368 5.095 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1 408913961 WJXGMXJMBCBZJG-MXAYSNPKSA-N 460.317 6.325 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 408929194 IFTCRYRCNACSBT-JTNUTMTLSA-N 495.826 5.612 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1 408935693 DJPHFCQBUIBZGD-LDCJCKRGSA-N 474.579 7.982 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc(Br)c1O 408937676 JJCUGLOBQSBTSO-QQQVZRFUSA-N 475.386 6.740 30 40 JKEB Clc1ccccc1COc1ccccc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408946725 ZEFWRUGFVOTQAB-UNMGKNRASA-N 491.034 8.496 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(OCC)c3)S2)cc1 408955078 VXDRSQKTXCOKCU-WGOQTCKBSA-N 499.592 5.826 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)o1 408959935 AUCRAXGEMUZMQM-ODLFYWEKSA-N 483.343 5.607 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3cccc(OCC#N)c3)sc3c2CCCCCC3)c1 408971928 MCYDRXPTPGZFPI-UXHLAJHPSA-N 471.626 6.929 30 40 JKEB CCOC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)cc1 409016596 QMORXAGAZCMPCF-UXHLAJHPSA-N 488.653 7.204 30 40 JKEB COc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br 409047894 PXXRBQUDVBNUEJ-UHFFFAOYSA-N 482.168 5.348 30 40 JKEB C=CCn1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409089708 JSUMIOZFULYOJN-SKUBWSPXSA-N 495.692 8.043 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 409103255 XQMHUOZJCNQSEQ-XODNFHPESA-N 493.869 6.691 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12 409140306 DMAFZWOBIRVCHJ-UCQKPKSFSA-N 471.969 5.743 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)C(=O)N2C)cc1 409153744 DZMZEUVBTVHYRJ-FYCBZXFJSA-N 467.388 6.560 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(C)(C)C 409285007 MOMOUSSLDKFXAW-UHFFFAOYSA-N 492.801 5.437 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409293966 KIXFCNWDOCGCNM-UHFFFAOYSA-N 467.150 5.221 30 40 JKEB CC(=O)Oc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409297233 SPWZAENMOUDXMM-UHFFFAOYSA-N 457.873 5.271 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409298584 OUUIJAKJJPRJBK-UHFFFAOYSA-N 485.971 6.770 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccn2-c2ccccc2)cc1C(C)C 409298778 OHTRDXAUQBIEEZ-UHFFFAOYSA-N 476.580 6.177 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C#N)cc2)c1C 409319977 OGNARIMYALEEAF-UHFFFAOYSA-N 488.389 5.273 30 40 JKEB COc1ccc(Br)cc1/C=N/c1c(-c2ccco2)nc2ccc(Br)cn12 409333376 ORUNLPUYIPUKMZ-LSHDLFTRSA-N 475.140 5.879 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409356027 DPVOPRZYOMKNNG-UHFFFAOYSA-N 473.385 6.223 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(C)cc2)cc1 409359871 NXBXOWXFBUKGJZ-WKULSOCRSA-N 455.901 7.414 30 40 JKEB O=C1/C(=C/c2cc(Br)cc(Br)c2OCc2ccccc2)Cc2ccccc21 409372784 NLJHXRBNQWEXTG-GZTJUZNOSA-N 484.187 6.613 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cc(C)ccn2)c1C 1531347414 DFISGEBNBNBEOL-MZJWZYIUSA-N 478.394 5.105 30 40 JKEB C#CCCC1(CCOc2ccc([C@]3(c4ccc(O)cc4)C(=O)Nc4c3ccc(OC)c4C)cc2)N=N1 1857794327 GPQRLVZTUFDYPB-LJAQVGFWSA-N 481.552 5.340 30 40 JKEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)cc1 646963 FFDRPRRMEJZJHW-AEFFLSMTSA-N 480.277 5.974 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 1456272 BKATUEUKQNGGGU-MHECFPHRSA-N 451.588 5.318 30 40 JKEB CC1=C(C)SC2(C=C(c3ccccc3)OC(C(=O)c3ccccc3)=C2C(=O)c2ccccc2)S1 1876589 USBSABRBMHHQIM-UHFFFAOYSA-N 482.626 7.505 30 40 JKEB O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c1O 1879890 JIHUAEPYQDISOW-OGLMXYFKSA-N 465.534 6.919 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc2c(c1)OCO2 2076123 WVVAPNUXIQRNNE-AWQFTUOYSA-N 486.380 6.021 30 40 JKEB C=CCN(CC=C)C[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C)cc(C)c21 2083424 FURPUHUCDZQTTE-HHHXNRCGSA-N 450.626 6.627 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 2083618 MNCPLWCTAJFJJF-DEOSSOPVSA-N 494.429 5.839 30 40 JKEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)c1C 2189361 YCXILSTXNGGRDN-JJFYIABZSA-N 453.970 6.395 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 2190958 DBWZWWGEUUDLBT-SBUREZEXSA-N 471.619 5.545 30 40 JKEB C[C@@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1)c1ccccc1 2196520 XZPOCNBVUOKVHZ-ATIYNZHBSA-N 489.623 5.573 30 40 JKEB COc1ccccc1/C(O)=N/C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1 2247983 AONPLMAQXYPUKW-OAQYLSRUSA-N 475.911 5.121 30 40 JKEB Cc1ccc(-n2c(NC(=O)c3cccc(Br)c3)c(C#N)c3nc4ccccc4nc32)cc1 2282519 RBFQWKDQERIJBZ-UHFFFAOYSA-N 482.341 5.769 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nnc1-c1cccc(C)c1 2636982 LXTVOZUXNIJFCL-UHFFFAOYSA-N 465.579 5.433 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)Cc3coc4ccc5ccccc5c34)c2C#N)C1 3410003 LREDYFKLERPVOZ-HNNXBMFYSA-N 458.539 5.368 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 6196443 VLXMTZFKOPAZBF-RNWIMVQKSA-N 485.624 6.323 30 40 JKEB O=C(/C=C/c1ccccc1)c1c(-c2ccccc2Cl)c2cc(Br)ccc2[nH]c1=O 6446336 JYLHTEKOZBGBRF-JLHYYAGUSA-N 464.746 6.507 30 40 JKEB Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 8439125 ODNWSIZCIOAJLP-SLEBQGDGSA-N 461.608 5.971 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc(C(F)(F)F)cc(C)c2C#N)sc2c1CCCC2 8451102 SGNHWPZBLMZEDN-UHFFFAOYSA-N 483.537 5.128 30 40 JKEB COc1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(Nc3ccccc3)n2)cc1 8872687 HTDPOFPIHIWAGT-MFKUBSTISA-N 490.365 5.576 30 40 JKEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 8951455 RPYXRKXEDYOYRR-QQZPLFJDSA-N 465.000 5.044 30 40 JKEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N/Nc1cccc(Br)c1 8989778 IBYBTWDNQNTKBD-HKOYGPOVSA-N 454.353 5.072 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 9044900 XJKQRWSSJPQLTG-FQEVSTJZSA-N 462.552 5.458 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(OC(C)C)cc1 9357567 RDQCIVDIVFLDMT-DLLPINGYSA-N 480.608 6.703 30 40 JKEB O=C(/C=C/c1cc2ccccc2nc1Cl)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 9428654 FLOQRQACBFZCSC-JLHYYAGUSA-N 471.343 6.946 30 40 JKEB O=C(/C(=C/c1ccccc1I)c1nc2ccccc2s1)c1ccccc1 12559568 GWPJOGCRTGRLGO-VKAVYKQESA-N 467.331 6.324 30 40 JKEB N#C[C@H](c1nc2ccccc2nc1NC1CCCCCCC1)S(=O)(=O)c1ccc(F)cc1 13040818 VWUSMLHFZBCSEI-JOCHJYFZSA-N 452.555 5.332 30 40 JKEB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1C 16741294 YCMJFRPGLAKANN-QQXSKIMKSA-N 480.520 5.649 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3cc(Cl)ccc3Cl)c(=O)c1[C@@H]2c1ccc(O)cc1 18196388 JFMAYEJPUAIUQJ-LJQANCHMSA-N 470.356 5.379 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18196881 GKYMQVJNQJBIRN-AOMKIAJQSA-N 484.537 5.094 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)c(C)c2)OCO4)cc1OC 18199956 SQHWZNNZQRSREE-OLILMLBXSA-N 483.564 6.008 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 19770287 CYEPKAHOMLCHJH-WXTAPIANSA-N 462.977 5.582 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCc1ccccc1C#N 35656575 NALCBWJEEJZIRJ-FAIUUORESA-N 499.548 5.078 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 100275546 QGKFNGVIYWBIIQ-PXFLKNCJSA-N 458.967 5.164 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc1 100921208 FSYLTPPHNFQFET-XLNRJJMWSA-N 484.643 5.678 30 40 JKEB Oc1ccc(/C=N\N=c2\scc(-c3ccc(Cl)cc3Cl)n2CCc2ccccc2)cc1 101024813 CCXXNKAYUPQLRM-NTOKKKJKSA-N 468.409 6.407 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 102694996 XTVIFCJVBLGNDZ-MRJHHRETSA-N 495.373 5.669 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C 102877317 CNZQTYWDFUMOLZ-MRJHHRETSA-N 464.562 5.823 30 40 JKEB COc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)cc1Cl 408543993 UGMJEUAZLYIYSN-UXHLAJHPSA-N 493.003 6.313 30 40 JKEB Cc1ccc(-c2noc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2)cc1 408637509 LQPXKQJBUOCMAM-MRXNPFEDSA-N 466.632 5.860 30 40 JKEB COc1ccc(C(=O)/C=C/c2cc(C)n(-c3ccccc3I)c2C)cc1 408670041 XVAAHPPNUUAFJW-JLHYYAGUSA-N 457.311 5.603 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 408738702 MRAQIQJGZHQKMD-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C)cc3)c2-c2ccccc2)cc1 408741011 NMRSQCCDMRBJTQ-PPFNPFNJSA-N 484.599 8.047 30 40 JKEB CCCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OCC 408893632 CJSMJQOJADRCCZ-UHFFFAOYSA-N 467.606 5.324 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCc1ccccc1C#N 408914277 UISOPGIEOKVYJL-GBFPDZJZSA-N 497.620 6.467 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3cc(Br)ccc3O)cc1)N2 408939504 MULYZPRNEWXTIM-GZCWKIMISA-N 459.387 7.040 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408944745 UYOMXQCHJZJOEZ-OXWUDKEFSA-N 468.600 7.737 30 40 JKEB Cc1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)C(=O)N2C)cc1C 408963718 ALGQAFVKTOFVBL-ZHWKOZAQSA-N 471.670 7.242 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)cc1Cl 409018025 HCNNJXZTFWZJQN-GUNOGENKSA-N 485.012 6.638 30 40 JKEB CCOC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)cc1 409019801 XIJPOTFLGWWDQH-UXHLAJHPSA-N 488.653 7.204 30 40 JKEB CC(C)COc1c(Br)cc(Br)cc1/C=N/c1ccc([N+](=O)[O-])cc1 409047715 QDUQRDVSXHKHJF-AWQFTUOYSA-N 456.134 5.905 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409075442 YVACZWKVYOGGAF-UDWIEESQSA-N 454.935 5.412 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 409078916 JDHINTKEZFTHON-BKUYFWCQSA-N 492.369 6.080 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O 409098447 LQSDLKKSTVUCRH-XDHOZWIPSA-N 492.366 5.788 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C1=O 409103964 HXXVUZWRIAEGAQ-BUVRLJJBSA-N 462.546 6.035 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 409173989 OUWIZSCPKSLKSM-LQKURTRISA-N 490.584 6.835 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/Nc3ccccc3)c3ccccc32)cc1 409177084 CKTONNIZHHXOJU-ZGOYIQFASA-N 483.571 5.644 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCc1ccccc1F 409202897 VDOVBAPRSBTXQB-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1 409208901 DCJFTNWVXULKKY-YDZHTSKRSA-N 464.768 5.929 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1cccc(C)c1 409213690 QHFGQFYUNZHNIL-UFFVZDAASA-N 472.654 7.417 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409284481 RKSTVDOHKLMHEH-UHFFFAOYSA-N 466.629 6.605 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O)cc2O)cc1C(C)C 409288207 DTFKGNVTCKXSLD-UHFFFAOYSA-N 457.530 5.187 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409363645 VCUFMVDXQBKEIP-UHFFFAOYSA-N 496.658 5.195 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2)o1 1531304459 CBIQAZNNCKAVLS-CAUYNWHBSA-N 450.336 5.815 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)Nc2ccccc2)c1 665671 NOXAEKLFEXADSD-UHFFFAOYSA-N 498.623 5.677 30 40 JKEB COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 808765 KAJZHXDCDJYRMQ-VKGTZQKMSA-N 456.542 5.692 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1Br 1077215 LRLFNDUUWCQSOU-OYLFLEFRSA-N 481.415 6.499 30 40 JKEB C=CCc1ccccc1OP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1ccc(C(C)(C)C)cc1 1698736 VFANEYPTQGUPGO-UHFFFAOYSA-N 478.569 8.655 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1Cl 1949006 WDGFWDYMQMUQNB-NYHFZMIOSA-N 490.814 6.572 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1Cl 1949016 WDGFWDYMQMUQNB-IVZQSRNASA-N 490.814 6.572 30 40 JKEB O=c1c(/C=N/c2ccccc2Oc2ccccc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1 2266441 FCFOVZJBFVQVGR-CCVNUDIWSA-N 480.471 6.337 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1ccccc1I 3211398 UOROWWHUJKSAPL-UHFFFAOYSA-N 459.352 5.917 30 40 JKEB N#Cc1c(NC(=O)COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)sc2c1CCCCC2 3251415 RVAPRHWTCFKZJD-UHFFFAOYSA-N 462.449 5.031 30 40 JKEB Cc1ccc(/N=C(C(=N\c2ccc(C)cc2)/N(C)c2ccc(C)cc2)\N(C)c2ccc(C)cc2)cc1 8399473 QUSRVNQNILETDC-IUQQBYGBSA-N 474.652 7.953 30 40 JKEB N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1-c1cccs1)CCCC2 8741105 DXSLAGWNGPGJML-UHFFFAOYSA-N 462.625 5.901 30 40 JKEB COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 8775543 UDGICNPANOZERC-SANMLTNESA-N 482.536 5.012 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 8926231 LIYHQPOLPOBELU-SDHSZQHLSA-N 498.355 5.872 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9272152 DPDGPRUMGYUIDI-SANMLTNESA-N 470.569 5.512 30 40 JKEB N#Cc1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 9335100 SGXYDSLFQLQRJP-UHFFFAOYSA-N 461.431 5.551 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(C)cc1 9499895 CXSHPFSKKBAHSH-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1ncnc2sc(C)c(C)c12 12532655 AGSNQHFRDWCXPQ-FLUNURKVSA-N 464.904 5.920 30 40 JKEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccc(F)cc1 12541299 FXRNKQRKXWRQNW-HHHXNRCGSA-N 496.542 5.694 30 40 JKEB COCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccccc1 13063338 MPBATGGOSXLELZ-POHNCSCLSA-N 469.360 5.917 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)cc2)c1 13551931 FAEYISFCCVEAKW-SANMLTNESA-N 480.520 5.341 30 40 JKEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12 13880847 ZMBGAUNXXVQKIN-JVWAILMASA-N 477.564 6.874 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc(Oc2ccccc2)cc1 13894793 IBOPPADYZDEOFV-FAJYDZGRSA-N 487.972 6.446 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nc2ccccc2s1 14117953 UTYSARUDRIRBBI-UHFFFAOYSA-N 465.604 5.000 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 14273258 KYBFQOMQVAFQSR-NEXMIYJRSA-N 457.382 6.963 30 40 JKEB COc1ccc(/C=C/C(/C=C/c2ccc(OC)cc2)=NNS(=O)(=O)c2ccc(C)cc2)cc1 18194443 YRWYSMQCUZXFBP-PWHKKFIBSA-N 462.571 5.073 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC 19867221 VHLSHOHKYXNTAS-FQRUVTKNSA-N 461.558 5.017 30 40 JKEB Cc1cc(O)c(CN2CCCCCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20646785 AMXYZHRXYXGMNL-XKZIYDEJSA-N 482.374 6.202 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N/c2ccccc2)N1C1CCCCC1 32124783 IYDLTVQWVIPTNA-RKTIASQZSA-N 486.612 7.341 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)nc1 34367620 HTLCIMYFCZVHPA-OPVMPGTRSA-N 479.693 5.570 30 40 JKEB CC/N=C1\S/C(=C\c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C(=O)N1CC 59104350 SESQMYGKZHDYSS-KXKATKOTSA-N 493.398 5.488 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl 59193567 RKMDXQZPKAOTRS-UHFFFAOYSA-N 464.945 6.056 30 40 JKEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(Cl)ccc2s1 72230229 FASJEOCEISDECU-UHFFFAOYSA-N 462.406 5.373 30 40 JKEB CC(C)(C)/N=C(/O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2 101739620 ZGMFXCNJRZUMJI-QGOAFFKASA-N 472.541 5.752 30 40 JKEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)n1 102856776 ZTVUDJRBZSSKLH-SBXHHDGASA-N 468.534 5.870 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102876903 NFZOUNWDGWQZPF-KXDYMIPJSA-N 483.564 5.073 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1cccc(C)c1 107858077 ZOVKMVFDBZJHBP-HNNXBMFYSA-N 461.418 5.863 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118914716 NBYMYOUPDJRGDD-FELQXRGOSA-N 488.800 8.891 30 40 JKEB O=C(O)c1cc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)ccc1O 408721216 MOEMQMHLKNFBQS-HSIVCTKQSA-N 482.517 6.159 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/c1ccccc1F)c1sc2ccccc2c1Cl 408733392 IBKKLUDCBTUNOU-WKULSOCRSA-N 459.929 7.817 30 40 JKEB C=CCOc1c(Br)cc(-c2nc(O)c3c(C)c(C)sc3n2)cc1Br 408735467 SJKBAWHAVFIQIZ-UHFFFAOYSA-N 470.186 5.771 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1ccccc1OCc1cccc2ccccc12 408754053 SVOJIFCIIKMQEQ-PCLIKHOPSA-N 470.981 6.964 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)c2C)cc1Cl 408870740 XJEIHBLPHQAKOD-YVNNLAQVSA-N 470.425 6.909 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)ccc1OCC(C)C 408906226 BBWXYMSMGGIJFP-AGPWXHRDSA-N 486.637 6.577 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408908675 AXGHWNBQLKXDID-GEZLPURSSA-N 472.610 6.597 30 40 JKEB C=CCn1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)c2ccccc21 408911992 LMSWJPDFNUPOSK-FHANCIAUSA-N 477.633 6.982 30 40 JKEB Cc1cccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2I)c1 408913418 UIJFTXRRSKZZMW-QRVIBDJDSA-N 487.297 5.533 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O 408914158 VTYLNAQQHJMFIY-SPPXXEHQSA-N 478.617 7.085 30 40 JKEB COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1Cl 408916666 FWDPHXBHLSXFGA-ZQQCWGMFSA-N 478.957 5.851 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 408928470 BQPIHYNDKVEXTL-MDJVAVCCSA-N 471.022 5.968 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c([N+](=O)[O-])c1 408938049 KGDZQXZUCHYHHQ-VROXFSQNSA-N 495.706 6.488 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408939137 LTEJRLQDPGWEBR-KZIPQDMESA-N 485.027 7.881 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)c(Sc3ccccc3)o2)c([N+](=O)[O-])c1 408996981 KWDLBFYHUPKJQI-GRSHGNNSSA-N 463.269 5.456 30 40 JKEB CC(C)(C)[C@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)c1cccc(Br)c1 409001471 INZIGZQVGVKGHU-CQSZACIVSA-N 493.217 5.219 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OC 409073518 ZQBUSQXVAVFDST-UHFFFAOYSA-N 495.616 5.254 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c(C)c1 409085801 ZLWHKJBQQGYKHK-CRIWNOGGSA-N 464.631 6.490 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2C)cc(OC)c1OCc1ccc(Br)cc1 409110704 FZVSCSGOTACYBF-UHFFFAOYSA-N 466.419 6.994 30 40 JKEB C=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409117227 QPFCPYBKYKHPKM-UHFFFAOYSA-N 486.033 6.409 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(C)cc1 409136857 YOKYMLJJJOOUEQ-UHFFFAOYSA-N 493.519 5.465 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccccc1Cl 409141172 UNEDHKDJKAPUCR-BKUYFWCQSA-N 483.376 5.973 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C2=C1CCCC2=O 409262431 DNXNBBVNGFVRGF-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409284983 VDNRBBVTONUESW-UHFFFAOYSA-N 478.257 5.977 30 40 JKEB COc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409285928 XZQVFQQMTMHDQD-UHFFFAOYSA-N 464.363 5.501 30 40 JKEB C=CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409308270 XWVAPDUGFXVFKM-UHFFFAOYSA-N 490.785 5.391 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(F)cc2)c1C 409324178 SLWKPIKYOGXOMC-OAHLLOKOSA-N 495.396 6.101 30 40 JKEB COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc1 409356071 DTHICYNINCIIKZ-MRXNPFEDSA-N 496.658 5.484 30 40 JKEB COc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1OCc1ccc(C(=O)O)o1 409386993 YHFFOLPBAJBESB-KBVAKVRCSA-N 485.580 6.784 30 40 JKEB C=C(C)[C@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037874756 AZENFMMECLYBIP-BYJJWCKGSA-N 483.048 7.243 30 40 JKEB N#Cc1ccccc1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1 660240 BOVCHEPWFHIQSE-UHFFFAOYSA-N 475.529 5.567 30 40 JKEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C#N)c1C 838405 BUZIBROHALQYCF-UHFFFAOYSA-N 460.342 5.748 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 867315 DAOOKTDKSRSHHO-UPCLLVRISA-N 482.458 5.751 30 40 JKEB COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(Cl)cc2)cc1OC 1578180 RQKXRXRYARFOHM-UHFFFAOYSA-N 492.979 5.289 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3cc(Cl)ccc3c2=O)cc1 2625940 QYJRJPXVGLEBTC-UHFFFAOYSA-N 489.000 5.387 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nc2sc(CC)cc2c1=O 2634407 GRPPVQLVBXBRGR-UHFFFAOYSA-N 486.619 5.200 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCc3ccc([N+](=O)[O-])cc3)n2)cc1 6157146 VULWMLQMCPGSBL-UHFFFAOYSA-N 483.549 6.505 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 8837983 DDMABNGZDFELKT-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 8845806 IBXFYBIMHUEDCZ-JLCFBVMHSA-N 489.597 5.250 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O)c1ccccc1 8918016 GOVGXZJIPPUBOL-QARYAGPDSA-N 460.482 5.003 30 40 JKEB biogenic COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3F)S2)cc1 9428677 GYTJCAOANVSGFC-PCKLGSBKSA-N 495.551 5.176 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 9570944 SZDQBJPCGNQNES-UHFFFAOYSA-N 459.962 5.114 30 40 JKEB COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1Cl 10118744 VAZVZLZVBJNGMH-UVHMKAGCSA-N 494.216 6.467 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(C#N)c1 10119105 MPTVVKPQQMSVRF-WKULSOCRSA-N 454.357 5.966 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc(Cl)c([N+](=O)[O-])c1 12403918 VQAISQJVSMYRBA-ULJHMMPZSA-N 475.317 5.216 30 40 JKEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 12417054 GLSNEHYQXLALIE-BHQWEUPHSA-N 474.316 5.098 30 40 JKEB CCOc1ccccc1/C=N/n1c(-c2ccc(CC)cc2)cs/c1=N\c1cccc(OC)c1 12622358 WEYOHIHFURXWHO-WCTNSQJWSA-N 457.599 6.301 30 40 JKEB N#Cc1c(-c2ccccc2F)cc(-c2cccc3ccccc23)nc1Sc1ncccc1[N+](=O)[O-] 13575821 KTGPDOLSWCGFTN-UHFFFAOYSA-N 478.508 7.034 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 13843006 GZTOYQXELAENQN-UHFFFAOYSA-N 466.607 5.296 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccc(C)cc1 14082274 OZWNRENJJIHZJI-GOSISDBHSA-N 493.702 6.088 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 15015657 RJQHLDOZVIELRQ-WQRHYEAKSA-N 470.304 5.509 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 16525811 JUZVRPFQALYAGY-OKCVXOCRSA-N 493.360 8.020 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ccc(O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18198793 LGCYXRNZZPOHFF-SSOJOUAXSA-N 497.576 5.604 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCc1cccc(F)c1 21722777 CXXONYKTCMOIJO-AREMUKBSSA-N 461.562 5.184 30 40 JKEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cc(Cl)ccc2Cl)c1=O 28538668 RUNXAEQLTZXWOR-UHFFFAOYSA-N 479.389 5.184 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21 33040387 OMUSSILTNXUGQN-ZWXNIRCYSA-N 472.379 5.862 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3ccccc3)c2c1 35164032 QDMKLWGCRSPTMA-NXRHPMPYSA-N 478.548 5.397 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(F)c3)c2c1 35164891 HYMMLURWVLFACQ-RUZDIDTESA-N 470.500 5.137 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 59193877 WKQNKMLOSXXOSU-CVKSISIWSA-N 488.525 5.701 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Br)c(N2CCCC2)o1 59247928 NSEBLTIHWGDQBR-ZROIWOOFSA-N 487.206 5.841 30 40 JKEB CCCCCCCC(=O)/C=C/[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]2OC(=O)C[C@@H]21 59840099 ILPVHYHYZKZHPR-CUWXCLFHSA-N 474.597 6.316 30 40 JKEB in-vitro COc1ccc(-c2noc(CCCC(=O)N(Cc3ccccc3)c3cc(Cl)ccc3C#N)n2)cc1 72271967 ORHBMLWWFONAKX-UHFFFAOYSA-N 486.959 5.826 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)c(C)c1 83309675 TXSBYIMEKJXZLJ-JJFYIABZSA-N 470.425 6.909 30 40 JKEB CCCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 97951340 PHWUFZGNULTRPU-FIBWVYCGSA-N 470.613 7.287 30 40 JKEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102869330 LCKLXEPMIBRCQY-ONQGDUAMSA-N 499.563 5.259 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102893606 ADEYCQNKPYPMAD-TXTDGAROSA-N 498.623 5.120 30 40 JKEB COc1ccc(/N=c2/scc(-c3ccc(C4CCCCC4)cc3)n2/N=C/c2ccc(C)s2)cc1 103462074 SQYBECWADIGHSZ-GICZZGPESA-N 487.694 7.757 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S/C(=C\c3cc(C(C)C)c(OC)cc3C)C(=O)N2C)cc1 110724798 TVVUYQZNUWMWNC-WBYAUDGUSA-N 452.576 5.538 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)cc1 118928992 XLJAYIUDMNKNJE-XXEXLIPYSA-N 472.735 7.491 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@]1(C)CC3 263613377 ZFHQSJSZZADTSC-FEIDEKDISA-N 484.765 8.309 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 408560226 FLDXMBVMZBDVMT-UHFFFAOYSA-N 483.424 6.246 30 40 JKEB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccccc4C#N)o3)C(=O)O)o2)c1 408633187 MDIXXVWRANEQOH-MTJSOVHGSA-N 475.482 5.103 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)o1 408739057 SFYLZIDHNGDTMX-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)ccc1OCc1ccccc1 408750002 WCCUWORNLBXFDD-WSDLNYQXSA-N 485.392 6.473 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)N1CC 408768087 BRHYIEBHTLPFQN-OFRDHETCSA-N 499.898 6.371 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(OC)c1 408849817 ZKCDYSHAZMXUFM-NTFVMDSBSA-N 465.619 5.755 30 40 JKEB C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C(=O)N1C 408852496 GMFVSQMYQXVDCO-MDRWVBAWSA-N 481.799 5.222 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@H]2C)C1=O 408873191 OGSRPLVTEADVMQ-AUWTUICZSA-N 456.611 7.031 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1Br 408909409 CUIOVWXPBQYUOB-GCXIQGEKSA-N 485.447 6.703 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(Cl)c(O)c(OC)c2)C(=O)N1C1CCCCC1 408910533 HAZFSFZLAUCTOS-NUVWRXCPSA-N 471.022 6.553 30 40 JKEB CCCCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1ccc(C)cc1 408910972 IFYOVSUGJJZYRE-RHRCVIRGSA-N 478.702 7.700 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1 408961803 FENHZGFJFTXZNC-BUVRLJJBSA-N 487.581 5.221 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccccc1 409045370 INSKNCLSZFFTQW-WPDGFUPNSA-N 458.761 5.642 30 40 JKEB CCN1C(=O)[C@@H](Cc2ccccc2OCc2ccccc2Cl)S/C1=N/c1ccc(OC)cc1 409149485 HOFQRXJWHQEMPJ-KXYXFYQNSA-N 481.017 6.122 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4cccc(SC)c4)N(C)C3=O)o2)c1 409165199 UQJCRGTYRINDEF-ZBNITPKASA-N 478.595 6.079 30 40 JKEB CCc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)cc1 409202556 RLYZTZZQHGDZEF-MZJWZYIUSA-N 485.809 6.741 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409208558 GTRUMIHVTHKMMA-BRJLIKDPSA-N 490.299 7.060 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N/c2cccc(Cl)c2C)cc1Cl 409214025 WWRRWFNYRCRKGG-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c1C 409232349 OCRDLNRMICSXQQ-YDZHTSKRSA-N 450.007 6.564 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 409282016 NVDOFLQCNKGJDP-UHFFFAOYSA-N 495.278 5.613 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1OC 409285457 XGGVSINPPPVBNQ-GOSISDBHSA-N 467.525 5.878 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)o1 409303955 ISVKSCHLBVLJIT-UHFFFAOYSA-N 494.345 5.431 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC(C)C 409308915 ZFWIAXZYLYLIQQ-UHFFFAOYSA-N 493.199 5.153 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409343629 IEKNETADWFYBNI-UHFFFAOYSA-N 482.949 5.048 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc2cccc(OC)c2o1 409357933 SECAPSJBKJYAED-UHFFFAOYSA-N 493.614 5.263 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4ccc(C)cc4)cc3)c3ccccc32)o1 409392910 OHWYECGHEXTKFP-OCSSWDANSA-N 464.521 6.921 30 40 JKEB CC(C)(C)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531104910 GSKUDUXPCHYZKD-WGARJPEWSA-N 470.411 5.764 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1Cl 1531244753 BTMSBRKFBXRBSQ-BRJLIKDPSA-N 493.188 5.313 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 717488 JUISVYCQDRDJNL-BTYIYWSLSA-N 461.505 5.692 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(OC)c2)cc1 1413492 YUVOGZBZQXHSNH-SANMLTNESA-N 482.536 5.006 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 1451373 UKUJVIWNXVPZSI-DEOSSOPVSA-N 490.987 5.820 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC 2704784 GATLWWOJSWHNBS-QHCPKHFHSA-N 488.565 5.580 30 40 JKEB CCCCCN1C(=O)/C(=N/n2c(-c3ccccc3F)cs/c2=N\C2CCCCC2)c2ccccc21 3450922 DPYBJCSEUARSBH-REXYABHRSA-N 490.648 6.378 30 40 JKEB Cc1cc(C)cc(N2C(=O)N=C(O)/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)c1 4047876 AVODYXDBANZOLF-AFUMVMLFSA-N 474.520 5.685 30 40 JKEB biogenic COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(c3ccc(O)cc3)C1=O)S2 4109174 QHNMFGSEPCDYIP-SLJQUXCSSA-N 475.595 5.888 30 40 JKEB CCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 6472281 WKIGAEOCASWPHQ-UHFFFAOYSA-N 466.618 6.664 30 40 JKEB CCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 8383670 RXBZEYHTOXGBMM-ULIFNZDWSA-N 494.724 10.684 30 40 JKEB CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)cc1 8454421 ORXXIQOYLFEABT-IFZYUDKTSA-N 450.604 6.494 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 8468783 RYMRSKFZRSDGCP-QHCPKHFHSA-N 480.517 5.245 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)c(OC)c1 8821034 TZFQUJRRJWRLCZ-UDWIEESQSA-N 485.359 5.618 30 40 JKEB C=CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)c(OC)c1 8871464 NPFHZBOZSMGLTN-QHCPKHFHSA-N 481.596 5.681 30 40 JKEB N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccccc1)CC/C2=C\c1ccccc1 9144999 LSPLVWNFYQMLQZ-HAVVHWLPSA-N 493.031 7.735 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 9350627 WZVBFTGZFFDJDE-RUZDIDTESA-N 466.493 5.484 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc(F)c1F 9482246 VKXJTVALIHLVNE-AREMUKBSSA-N 489.591 6.978 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2C)cc1OC 9546518 NXTNRTFJWFGPKK-GDJIYFAZSA-N 465.553 5.778 30 40 JKEB Cc1cc(O)c(C(C)C)cc1/C(=C1/C=CC(=O)C(C(C)C)=C1)c1ccccc1S(=O)(=O)O 12359002 HUIPZVSNNGJNQB-ITYLOYPMSA-N 452.572 5.594 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@@H]2c1cccc([N+](=O)[O-])c1 12628450 CFQVVLBYUZEOEZ-KAYWLYCHSA-N 495.535 6.080 30 40 JKEB COc1ccc(-c2cc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)c3ccccc3n2)cc1 12636936 ZUMHXUQXAGXSDU-UHFFFAOYSA-N 456.501 6.668 30 40 JKEB C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1ccc2c(c1)CCCC2 12805362 SGAYZDSHAGTCJM-LJQANCHMSA-N 494.620 5.106 30 40 JKEB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCC5)c3N2)cc1 12847746 RVLGBTZAZJAPMG-MJGOQNOKSA-N 487.507 5.226 30 40 JKEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 13095541 SCBJAOYAYHTCRV-UHFFFAOYSA-N 494.370 5.853 30 40 JKEB N#Cc1ccc(/C=N/n2c(-c3cc4ccccc4o3)cs/c2=N\c2ccccc2C(F)(F)F)cc1 16035678 NSMMSESKXOJSJS-NBWXEAMJSA-N 488.494 6.968 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)c2ccccc12 16291434 QMBTYXPBHXHCCY-ACCUITESSA-N 491.812 7.757 30 40 JKEB CSc1ccc([C@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 18179966 OXVNENPMBOZZRW-AMGIVPHBSA-N 495.648 6.112 30 40 JKEB COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2-c2cccc(C(F)(F)F)c2)cc1 25391038 SKHINWSHPJDTEI-UHFFFAOYSA-N 466.488 6.126 30 40 JKEB COc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3ccccc3S2(=O)=O)cc1 32984209 VDWNSZDGSIHKHW-UHFFFAOYSA-N 470.344 5.107 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OCC 59136301 QDXFOENLCWNHKI-GXDHUFHOSA-N 460.914 5.114 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccccc2I)S1 59224410 XPILIXRIZDZMOX-NVNXTCNLSA-N 454.720 5.145 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Cl)cc(Br)c1O 59566835 VZHSKWJPOCMWTB-XGICHPGQSA-N 478.582 6.007 30 40 JKEB CCCCCCCCCCOC(OCCCCCCCCCC)OCCCCCCCCCC 100117642 CNSJQNJSRMMTIC-UHFFFAOYSA-N 484.850 10.742 30 40 JKEB CCCCCCCCCCCC[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 104058810 NHTJOEYISGWUKI-MYDUKCDHSA-N 458.707 6.367 30 40 JKEB CCn1c(S/C(=C\c2ccc(-c3ccccc3C#N)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634934 YDKBGEHUDJCNGM-BKUYFWCQSA-N 476.945 5.968 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccccc1 408691496 ASYGMJWZQDHWLD-SDNWHVSQSA-N 451.360 6.631 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)c(C)c1 408723892 ZJINUPNOLYKQPP-FSJBWODESA-N 483.420 7.081 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Cl)c(C(F)(F)F)c2)cc1)Nc1ccccc1Cl 408818244 UZFVMJXLHXEJFO-NVJOKUIPSA-N 467.274 6.780 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OC(=O)c3ccccc3)S2)cc1 408893017 DRWRFOHEJDTSND-STZFKDTASA-N 493.382 5.868 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc13)C1=C(CCCC1=O)O2 408895710 IKQPNLLICSOMAX-UHFFFAOYSA-N 492.402 7.124 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc(OC)c1O 408910737 XXRAMGREXKJWDZ-LYAUUULDSA-N 470.594 5.976 30 40 JKEB Fc1ccccc1COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1Br 408939688 TYHGIGGTKHCFHU-PPDIBHTLSA-N 467.260 6.632 30 40 JKEB Cc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1 408942437 QUJPVVAXNUBNKL-DMWGMLIQSA-N 470.616 8.151 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc4ccccc4c3)N(C)C2=O)c1C 408959691 DHTFNVXYQPQHMJ-NNEUGSMJSA-N 479.649 7.352 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(O)cc1 408963178 AMYQYBWSABKVIU-YBFXNURJSA-N 458.370 5.998 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/c2ncnc3oc(-c4ccco4)c(-c4ccco4)c23)cc1 408974685 GSDDBQCFBDXPGZ-FJEPWZHXSA-N 495.922 7.726 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccc2c(c1)OCO2 409015070 AEYMXDJODPMOCN-YNMBWQPYSA-N 482.359 5.202 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1cccc(C)c1 409024123 WQDHHKFIMHPWAS-HZHRSRAPSA-N 451.588 6.146 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O 409053103 KOECHHJHILHNKR-STZFKDTASA-N 493.968 5.770 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(OCC(=O)O)cc3)c2C(=O)Nc2ccccc2)C1 409078648 IVLBWSCDMRNWOI-KQACQGCHSA-N 490.625 6.365 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4cccc(Cl)c4)cc3)c2C#N)C1 409089304 IIMRTGRWKWZAGZ-OSGIAPPUSA-N 463.046 7.754 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 409102149 CSQQYTNECUEVGB-UDWIEESQSA-N 478.397 6.366 30 40 JKEB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)ccc1OCc1ccccc1C#N 409109567 HHDPOYOPIYTHLI-MYYYXRDXSA-N 452.554 6.079 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)c3ccccc32)cc1 409142456 LNJRFCQDSNQFCA-CFRMEGHHSA-N 469.953 6.456 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(F)c(Cl)c1 409174257 UMBKAGRXZYYLLX-LSHDLFTRSA-N 465.937 5.995 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)c(C)c1 409200027 FNJUDLHBNNBECX-BRJLIKDPSA-N 468.789 6.782 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c(C)c1 409209446 FMGBZWVABJUXCD-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC 409283661 RLOQZJJDJFWWMF-UHFFFAOYSA-N 497.938 5.756 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc3ccccc23)cc1 409290944 VVGVRNZTEFLNGW-UHFFFAOYSA-N 487.603 7.059 30 40 JKEB Cc1cc(-n2cccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1Cl 409297962 UYOHLAPJVUVGST-UHFFFAOYSA-N 455.743 5.102 30 40 JKEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 409314841 UCLFTPDTDFCEGQ-INIZCTEOSA-N 498.421 5.691 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)=O)c2ccccc12 409318822 ZWGBHLIFTKKTDW-AWEZNQCLSA-N 465.351 5.170 30 40 JKEB CCN1C(=O)/C(=C/c2cc(F)c(N3CCCC3)cc2C)SC1=Nc1ccc(N2CCOCC2)cc1 409374155 ZIYFRGWAVZNHFJ-HHDGGSFGSA-N 494.636 5.195 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCCC2)o1 1531249414 GWFIKULCHZWBKE-PCLIKHOPSA-N 471.399 5.357 30 40 JKEB CC1=C(c2ccc(N/N=C3\SC(=N)N=C3c3ccccc3)cc2)C(=O)[C@@H](c2ccccc2)[C@H]1C 1554503561 NYWUJGBYBDLRRZ-JCOPNWFJSA-N 464.594 6.359 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Cl)cc2)C[C@H]3C(F)(F)F)cc1 867023 AEVNXVJJHKZGRN-CVEARBPZSA-N 480.277 5.974 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccccc1Cl 1409593 ODFPWFZEARFNDP-NGOKVRLYSA-N 456.973 6.569 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 2072145 SPSACZOTSDPBHK-SIBVEZHUSA-N 479.548 5.158 30 40 JKEB COc1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1Br 2210651 LNNSXOLWTFNGOS-ZBKNUEDVSA-N 458.168 5.194 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl 2212121 KKJIWPMQXCXKPJ-UHFFFAOYSA-N 494.462 7.884 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)c(OC)c1OC 2417944 VJTMAKGOHDSURD-JJFYIABZSA-N 470.880 5.700 30 40 JKEB Cc1cc2nc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4O)cc3)oc2cc1C 3114642 JHONGHYQFHZQGW-OPEKNORGSA-N 455.739 6.984 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Cl 3290893 SBMMBTWEZYXGJP-UHFFFAOYSA-N 484.980 5.601 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(-c2ccccc2)cc1 4762577 PIMMQBJFTSQWFM-KTERKQDUSA-N 499.607 5.452 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)cc1 8427419 HXSSBLWYSKXZPP-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 8888190 UOJQOEARVSIAAS-IQOWFSEPSA-N 460.788 7.380 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1 8995703 JVXLQRFHVGDCPB-ZOYWYXQUSA-N 478.636 7.476 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Cl)cc1Cl 9305001 PNQYFYWCWRHOFR-UHFFFAOYSA-N 492.457 5.815 30 40 JKEB C=CCn1c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nnc1-c1ccc(OC)cc1 10405127 OLLIJFIEXHNCML-IBGZPJMESA-N 462.619 5.059 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)c1 12428874 MASAYXCCLTUZBP-WSDLNYQXSA-N 469.238 5.758 30 40 JKEB CC(C)=CCCC1=CC[C@@H](/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)[C@H](C)C1 12660098 GYWGPHKZANOTEQ-DDYBWPJASA-N 467.411 6.193 30 40 JKEB biogenic C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 14089761 YIMHGPSYDOGBPI-IOOVMKOSSA-N 470.694 6.269 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1nc2ccccc2s1 14134257 MYAAYYYBOQJPJF-UHFFFAOYSA-N 493.658 5.815 30 40 JKEB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N3)c1 16837306 ODQRIORPOXUMFO-JOCHJYFZSA-N 464.953 5.274 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2sccc2C)OCO4)cc1OC 18199777 LHQYZKWSAFOBOI-CPJLOUKISA-N 475.566 5.761 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Br)cc1 20195833 UOIFQFLTSLSPHP-LQKURTRISA-N 499.405 5.568 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 21722671 MHSYWEYUSMWHDZ-AREMUKBSSA-N 461.949 5.860 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3F)c2c1 35164897 RDDOPFNOTXYQEI-VWLOTQADSA-N 470.500 5.137 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1C 35339588 UVSDCRMQDLBTAN-ZCTHSVRISA-N 460.581 6.224 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N=C(O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccccc1 59135032 XGWIPRVJRKTTSH-HZHRSRAPSA-N 486.499 5.013 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1Cl 59193501 CMVDUCMSCRORKB-UHFFFAOYSA-N 498.406 6.282 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1cccc(C)c1 59193868 MQWVXGSVCNQETD-JVWAILMASA-N 457.555 6.101 30 40 JKEB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl 59523095 HBBBSYGILBVDNC-OLGNCHMPSA-N 485.393 5.299 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F 100773428 FUXWSEUPHKCISH-CEUZYJICSA-N 469.488 5.870 30 40 JKEB CCCCCCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 102561927 NJVXZYLZOOJWOA-UHFFFAOYSA-N 452.408 6.626 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102929703 ITJLUSUROWASOD-IAMBOQNYSA-N 476.504 5.818 30 40 JKEB C/C(=N\c1ccc(Br)cc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 104054280 NBNNSVJFNNNVGO-YSURURNPSA-N 481.297 5.697 30 40 JKEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408576557 WYFJOSXBKWDYRP-UHFFFAOYSA-N 452.293 5.474 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1cccc([N+](=O)[O-])c1 408737387 NWNRJOYPURIYOW-DHRITJCHSA-N 478.917 6.037 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)Cc1ccc(/C=N/c2ccccc2F)o1 408821538 IQARPLQMNDVZEH-LQKURTRISA-N 482.964 6.214 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C(=O)NC1=S 408903811 ZUKBPBPBNXNZOZ-YBFXNURJSA-N 497.403 5.538 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1cccc(C)c1 408906705 JSVXPQLPYYMPLU-GIEPNVOJSA-N 472.610 6.595 30 40 JKEB CCOc1ccc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc1OCC 408919516 AHCMJYJRXFGSNU-UHFFFAOYSA-N 485.624 6.140 30 40 JKEB C=CCOc1c(Br)cc(/C=N\c2ccc(N3CCOCC3)cc2)cc1Br 408931482 MEXUCEBVGXKENT-UCQKPKSFSA-N 480.200 5.364 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 408976313 ALEOXDATXMYURH-UHFFFAOYSA-N 490.390 7.072 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(CC)C2=O)cc1Cl 409010823 LSBDJTUOEIFALD-LLFGMFEOSA-N 458.027 6.207 30 40 JKEB CCCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)c(C)c1)CCCCCC2 409011933 GVCAOHUUKDJHTE-NDZAJKAJSA-N 474.670 7.816 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)c1 409025349 ULKYEBCZSIPWPH-AFUMVMLFSA-N 458.499 5.692 30 40 JKEB CC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1/C=N\c1cccc(Br)c1 409121401 ZKBGWQCIBACNCX-QRVIBDJDSA-N 470.348 6.218 30 40 JKEB C#CCOc1c(Br)cc(Br)cc1CNc1ccc(Oc2ccccc2)cc1 409122441 YQFJYNBLZINNNO-UHFFFAOYSA-N 487.191 6.628 30 40 JKEB CC(=O)c1ccc(-c2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 409298151 MELZXFFLKXHMRN-UHFFFAOYSA-N 478.346 5.627 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409299625 RBGPSOGJZZCESC-UHFFFAOYSA-N 488.887 5.652 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1c(C)cccc1C 409358111 JXPNXRBJDGOPSP-UHFFFAOYSA-N 472.614 5.852 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1OC 648480 ZPYJLMNAURGBIH-CCLHPLFOSA-N 493.575 5.404 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 1022902 XBIAHJGVHKBAMH-FQEVSTJZSA-N 456.464 5.050 30 40 JKEB O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@@H]1c1cc(Br)cc2c1OCOC2 2345451 MIXDYKIYNVFIAV-DNQXCXABSA-N 467.315 5.217 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)nc1C 2704115 TYMUACFOMFRVOL-NRFANRHFSA-N 486.549 5.267 30 40 JKEB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C#N)CCC2 2798738 VYBBFSDAMNRKRR-GFCCVEGCSA-N 474.533 5.704 30 40 JKEB aggregator C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1 3048284 IOEGYJHNDKEKOY-UHFFFAOYSA-N 473.826 5.001 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12 9034033 RMMPWNARLUDWQX-IPIVQWHFSA-N 465.678 5.707 30 40 JKEB biogenic CCCCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222980 XESQOTXIZJUVHW-JBASAIQMSA-N 494.382 5.067 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 9264260 KBDGMDGLEHBNTB-KCWXNJEJSA-N 494.978 7.147 30 40 JKEB CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 9272304 KSLRPAAVPFEONW-GKYNBQQKSA-N 460.397 5.010 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(Br)cc2)cc1OC 12574586 NTLPWMCLBIIITJ-GXDHUFHOSA-N 489.369 6.215 30 40 JKEB COc1ccc(-c2oc(NC(=O)COC(=O)C(C)(C)C)c(C#N)c2-c2ccc(OC)cc2)cc1 12651076 LCDDZXVFLABKLS-UHFFFAOYSA-N 462.502 5.030 30 40 JKEB COc1cccc(OCc2cc(/C=N/Nc3ncnc4sc5c(c34)CCCC5)ccc2OC)c1 13807394 HHDMQMKKXGNZJY-IPPBACCNSA-N 474.586 5.612 30 40 JKEB Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1ccccc1Cl 14358105 QCCMQSOFFJZPHF-UHFFFAOYSA-N 463.006 6.045 30 40 JKEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1ccc(OC(C)=O)c(OC)c1)c1c(ccc3ccccc13)N2 14945099 BMDZSXLQSKWJJJ-RPLLCQBOSA-N 499.563 5.373 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 15415781 IFJZPBUYDKGZLR-XMMPIXPASA-N 484.040 5.606 30 40 JKEB CC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 15910567 OERVJIZSXXKMJV-CVRGYLICSA-N 466.610 6.503 30 40 JKEB Clc1ccc(/C(=C\C=N\c2ccc(Br)cc2)Nc2ccc(Br)cc2)cc1 16400086 UUINMNKSFJBDOB-BPODSWHHSA-N 490.626 7.721 30 40 JKEB COc1cc(OC)c(N/C=C2\C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1Cl 20132857 NXDHCIJEMJKZNS-ZVHZXABRSA-N 498.988 5.152 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCc1ccccc1 20761643 XHXCOMPCEAECBV-CVKSISIWSA-N 469.379 5.559 30 40 JKEB CC(C)n1c(/C=C/C(=O)C[C@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 26892480 IZJOKSSEMQWDSZ-FRFYRWIFSA-N 465.565 6.093 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccccc1Cl 33660713 QGHZHYOMUFPMIL-WKIKZPBSSA-N 473.356 5.879 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 43737264 XUDTWJGGQFHXCR-SHLKASTQSA-N 484.765 7.568 30 40 JKEB CCOP(=O)(OCC)[C@](CC#Cc1ccc(C)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F 91252840 HXVUILRQPFFUPS-QHCPKHFHSA-N 497.450 6.188 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(Cl)c1 97954135 UAPLIKXIKMGGCC-UHFFFAOYSA-N 474.008 6.524 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 100439665 WECMQEOCVFTQMT-YDJIHCHBSA-N 468.387 5.240 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102144398 IZHUNMVFUQTACM-ILRPLKKTSA-N 496.032 7.356 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)no1 102368782 PGWHQVKHHFARGY-MRJHHRETSA-N 452.894 5.050 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)cc1 102503135 GJKJDHIGWDGRNX-MRJHHRETSA-N 460.486 5.070 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 102857226 JSUFXKRREUKEIE-MRJHHRETSA-N 460.942 5.884 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102862874 PTGCKALANXVKIV-MOBKVPTQSA-N 460.599 5.992 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102927076 SHHNHUMGWBIWID-MRJHHRETSA-N 494.931 5.724 30 40 JKEB O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(C(=O)c2ccccc2)cc1 102947548 PQSFLDJDPYMQJB-BXVZCJGGSA-N 451.913 5.369 30 40 JKEB CCCCCCCCCCCCCCCCSCCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 104161931 LOBSXKPIMAPCTL-UARRHKHWSA-N 470.716 6.622 30 40 JKEB C=CCOC(=O)c1cc(I)c(OCc2ccccc2Cl)c(OCC)c1 216832597 ZZNHURVGQJTTEK-UHFFFAOYSA-N 472.706 5.265 30 40 JKEB Cc1ccccc1Oc1ccc(/N=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)cc1 408540923 CUHHUUQNGJTOED-MUFRIFMGSA-N 450.494 6.832 30 40 JKEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1Cl 408573580 TXCFJFWTVNONGV-OAQYLSRUSA-N 458.971 5.521 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408595725 MPLLWGBEZLTXEZ-VFLNYLIXSA-N 489.786 7.047 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc4ccccc34)c2C)S1 408737341 BVYIFTSKELSYIC-MYYYXRDXSA-N 472.013 7.101 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1 408751607 AJUQPHZQQJOVNO-UQQQWYQISA-N 458.583 6.118 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(Br)c1O 408754067 SXPKQWVQISBHRR-VIZOYTHASA-N 498.742 5.007 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S1 408844022 GNIJBXLIWDKXGH-NHDPSOOVSA-N 466.950 5.856 30 40 JKEB CCCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S/C1=N\c1ccccc1 408910941 IDFUUEOUNJLFBX-BQDPPGCGSA-N 486.040 7.357 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccccc1 408911070 YJSVPBSNKSDNFH-XGMHSBOJSA-N 471.582 5.717 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C)cc4)N(CC(C)C)C3=O)o2)cc1 408912023 LPVPMIKEQSJFSK-XDRPALAXSA-N 474.582 6.302 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408915098 WZCDHXVMCVNHTP-AHGDZCFHSA-N 486.637 6.985 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2CC(C)C)cc1 408915456 YRYWJCAXQPWACF-FLSMQFACSA-N 450.991 7.168 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S/C2=N/c2ccccc2)cc1 408916459 CPWWALAENRRVOP-YCBMQGOFSA-N 459.483 5.097 30 40 JKEB COC(=O)c1ccc(C)c(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)o2)c1 408917032 LBPMJAZGLAMNPC-TXOYAAFXSA-N 498.560 6.439 30 40 JKEB CCOc1c(/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cccc1OC 408928076 VSKQHDKGXSAHJI-XUXMYZBRSA-N 458.583 5.767 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)S/C1=N/c1ccc(N2CCCCC2)cc1 408930200 TZJBJXOYDVTLHG-QCJXNBJVSA-N 476.429 6.313 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc(OC)c1OC 409013061 MCVAFDVMJPSITC-HXTJUGKDSA-N 497.798 5.362 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccccc3OCC#N)c2C(=O)NCc2ccco2)C1 409090402 PHZROLROXGNCDA-OPLXADLCSA-N 475.614 6.075 30 40 JKEB CCOc1cc2c(cc1/C=C1/SC(=Nc3ccc(OC)cc3)N(Cc3ccco3)C1=O)OCO2 409105905 JVRIVJDYUCFRSZ-USAJZMHOSA-N 478.526 5.220 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc4ccccc34)cc2Br)C1=O 409130751 NCVNAHOMRBRCPW-CIAFOILYSA-N 493.357 5.269 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccccc3C(=O)O)o2)oc(-c2ccccc2)c1-c1ccccc1 409147756 YXYNMWWUDHUFLX-FDAWAROLSA-N 458.473 7.194 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(Cl)cc2)nnc1-c1ccncc1 409193993 JWYQYHWVRSYRAQ-AFUMVMLFSA-N 464.938 5.823 30 40 JKEB CCOc1cc(/C=N\Nc2ccc(Br)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1 409204882 LMPSJFBCZFBJFW-FMCGGJTJSA-N 457.284 5.389 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OS(=O)(=O)c1ccccc1 409212191 PXERVJNQBMYCLC-MTDXEUNCSA-N 493.968 6.659 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409215653 CXZVOYHWUZQIPP-AFUMVMLFSA-N 453.336 5.534 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(CC)cc1 409349355 QBMAYRMZNZJPDC-UHFFFAOYSA-N 472.614 5.798 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1C 1531347041 IWEULVOCZNGUCO-WGOQTCKBSA-N 467.411 5.292 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 887876 PYZPCKRFMKILBB-UHFFFAOYSA-N 489.988 5.411 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1Br 1077454 MCRPYSHVTPXKKF-PPHZAIPVSA-N 489.413 6.746 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1 1414692 HCDJRTYAMDQHCV-RUZDIDTESA-N 470.956 5.951 30 40 JKEB C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2scc(-c3ccc(F)cc3)c2c1=O 1465376 FXOIXGDAWQZLGQ-UHFFFAOYSA-N 489.597 6.215 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2215739 DOVPQCNHROWOAU-UHFFFAOYSA-N 471.626 5.503 30 40 JKEB C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CC(C)(C)OC3 2278119 IQCZBDMGDMATMV-UHFFFAOYSA-N 477.449 5.729 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@@H]4C 2292041 XHZBCIIGASNNER-KRWDZBQOSA-N 466.676 6.597 30 40 JKEB O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1sc2ccccc2c1Cl 2362919 UFFBIHBBWAKVON-UHFFFAOYSA-N 485.930 5.465 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cc1 2619036 NNWYLKUOABCZGZ-UHFFFAOYSA-N 489.551 5.560 30 40 JKEB C=CCSc1nc2ccc(/N=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)cc2s1 3024427 TUTFVBGKVMPVHN-OEAKJJBVSA-N 476.612 6.045 30 40 JKEB C=CCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3355675 YXZCFTJLNFBXLH-UHFFFAOYSA-N 491.396 5.601 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N[C@@H](C)CCC(C)C)ccc1Cl 3443878 JKPCSGPLSMVVSQ-KRWDZBQOSA-N 483.461 5.929 30 40 JKEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)c1 8425668 GGBFOZZQDQZBSY-NRFANRHFSA-N 482.761 6.194 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)cc1OCC 8452665 JAGWEMFFAMTABA-GZFRWTSMSA-N 482.602 5.268 30 40 JKEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 8821042 PSMGVCZLPJTDBV-WOJGMQOQSA-N 493.304 6.620 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C#N)C1 8831558 STOQUGKGXVICGH-GFCCVEGCSA-N 466.544 5.040 30 40 JKEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 8837769 SEHXATZYVUEBFE-DEOSSOPVSA-N 485.024 5.213 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)cc1C 9009036 QXTPKXBETPMJCC-QFIPXVFZSA-N 483.351 5.484 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)C2=O)c1ccccc1 9209917 LEAQOAKAPAXKBC-BAEZMWPQSA-N 456.494 5.551 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(F)cc3)C4=O)c2c1 9210361 GQHGZPQRJOOYMB-MSXFZWOLSA-N 458.441 6.114 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 9292119 ZVHKFCCRDABMLW-MYYSRTQBSA-N 498.560 5.417 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N/c1cccc2ccccc12 9971542 MMHDXUVFVAAIEX-NUECVAKSSA-N 487.581 5.163 30 40 JKEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1 12564459 UKSODILNOHCJNQ-DEOSSOPVSA-N 480.923 5.578 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1ccc(Cl)c(C(=O)O)c1 13712591 XREIJXNQCQDBBZ-IUZGCEMZSA-N 473.337 6.185 30 40 JKEB COc1ccc([C@H](C#N)N2CCCN([C@@H](C#N)c3ccc(OC)cc3)C2c2ccccc2OC)cc1 19325968 CSPBGFHJRVRVSW-SVBPBHIXSA-N 482.584 5.248 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC(C)C)cc1 20230608 BNCOWFGVDDNWCO-RUZDIDTESA-N 464.606 5.092 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2c[nH]c3ccccc23)c(OC)c1 22748716 HRWGCIRYXNHPDW-ADKRDUOOSA-N 490.563 5.951 30 40 JKEB N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1/C=C/Nc1ccc(F)cc1 100417146 RLOHITMHFNERHR-AATRIKPKSA-N 456.877 6.455 30 40 JKEB Cc1c(CCOC(=O)CC23C[C@@H]4C[C@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1 100563684 FHMGAVYHQNYIIQ-CUFNRJLSSA-N 452.640 5.309 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)cc1 101014868 WQJGFTFHDFUJFZ-PXLXIMEGSA-N 485.627 6.236 30 40 JKEB CCCCCCCCCCCCCCCCOc1ccc(-c2cc(=O)n(C)n2C)cc1OC 104099479 ONGCPJDHOHVWIX-UHFFFAOYSA-N 458.687 7.260 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 408763790 UVKVJRJVJRDSQL-MOSHPQCFSA-N 469.349 6.104 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccccc2OCc2cccc(Cl)c2)S1 408860975 JYBFNZOVMPBWGT-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OC(C)C 408862893 JDWWVKBQKOUCCX-RKBHXKOZSA-N 464.631 6.665 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)S1 408876029 MGIYRADPUAOOAC-CFRMEGHHSA-N 495.000 6.136 30 40 JKEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1 408879232 CITMTBHKWTWIQN-BHGWPJFGSA-N 491.287 5.843 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc([N+](=O)[O-])c1 408893727 CQPKHBZPVLYQGQ-UHFFFAOYSA-N 488.540 5.226 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)N2CC(C)C)cc1 408914336 UOHYRUJFIQJLPU-JAYUVETPSA-N 475.570 6.732 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N\c1ccc(C)cc1 408914513 VDBCQZIEXPOICP-FUQOYWQNSA-N 487.581 6.496 30 40 JKEB CC(C)COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 408917694 ZYKGIMNDPFCNQV-PDSYLDJCSA-N 486.593 6.224 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc5ccccc5c4)c4ccccc34)S2)cc1 408961266 LZMMACSUWGRAKN-OGLMXYFKSA-N 473.601 7.043 30 40 JKEB Cc1ccc(CN2C(=O)/C(=C/c3cc(Br)ccc3OCC#N)SC2=S)cc1 409055240 XVWAVDJXJSMWSS-WQRHYEAKSA-N 459.390 5.061 30 40 JKEB Cc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c2ccccc2n1Cc1ccccc1 409055285 DPJMAUVLWODXQV-CIKNCDAESA-N 481.577 5.930 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cccn1-c1ccc(Br)cc1 409068568 TXXBCTTWDHCAMA-FOKLQQMPSA-N 453.218 5.613 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S/C1=N/c1ccc(Cl)cc1 409080718 JEXWJTCKDFXXER-SKRCEKCQSA-N 493.810 6.091 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(Cl)cc1 409082935 UJJIMXJEWRKIER-OHUCKCTGSA-N 481.961 6.768 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OC(C)C)c3)cc12 409284287 TWWGYINSUJGJBV-UHFFFAOYSA-N 453.498 5.488 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(C)(C)C 409285820 XPIROTRESKDIKM-UHFFFAOYSA-N 485.426 5.095 30 40 JKEB N#CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl 409295077 CIVFZLRSCOHHIW-UHFFFAOYSA-N 482.849 5.520 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(CCC)C2=O)cc(OCC)c1OCc1ccccc1 409338946 QZHXYEDBLCRPDD-CJLVFECKSA-N 453.629 6.004 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N\c3ccc(Br)cc3C)c3ccccc32)o1 409391154 HSAZSWJIMCPCLU-ROTLSHHCSA-N 451.320 5.891 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N\c3ccccc3I)c3ccccc32)o1 409392814 NTBMDFFIPHXQIG-MSXFZWOLSA-N 484.293 5.424 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409407069 SITKAQPTXBCSEN-UHFFFAOYSA-N 460.877 5.072 30 40 JKEB C=C(C)COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc1 524730311 FAZLRFVVEGQDQT-SANMLTNESA-N 469.585 5.452 30 40 JKEB biogenic C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 1531333382 KBIUWIFZDAITAC-NXYZXBHKSA-N 484.394 5.388 30 40 JKEB COc1cccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1 893724 VYYWWAXUPJIGOM-MNNSJKJDSA-N 464.565 6.006 30 40 JKEB C=C[C@@]12c3c4cc(OC)cc3O[C@@H]1[C@@H](OC(=O)c1ccc(-c3ccccc3)cc1)CC[C@@H]2CC4 1721289 SNDOCVQALUIRFS-ZUAOAJQKSA-N 452.550 6.129 30 40 JKEB CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(Br)cc1O 2063414 UQGKDFDKSKLMSD-AREMUKBSSA-N 492.413 7.016 30 40 JKEB COc1ccc(/N=C2\SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccc(OC)cc2)cc1 2122647 HRIGUTWEJJCOER-MSRGCHFVSA-N 492.604 7.405 30 40 JKEB CCCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 8443880 SZPZENFVPMQHFL-XMMPIXPASA-N 486.534 6.571 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 8742740 HDFXWVUHRIQRIB-JAIQZWGSSA-N 497.374 5.656 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 8780558 CKBGUPVTOQBLEU-IBVKSMDESA-N 461.558 5.019 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3F)sc2c1 8818033 OZAQKSIVTDJJDD-HXUWFJFHSA-N 480.542 5.679 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)o1 9044179 MLLFCPAYYIGKKP-LJQANCHMSA-N 479.445 5.028 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)cc1 9275478 UGTWESMJLFKQCE-DEOSSOPVSA-N 484.577 6.095 30 40 JKEB COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2ccccc2Cl)cc1 9508021 BYOOXDHHZYRUEE-UHFFFAOYSA-N 475.961 5.199 30 40 JKEB COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(Cl)c2)c1 9547029 UAUKBKCJISMCCU-WNSKOXEYSA-N 450.922 5.612 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCCCOc3ccc([C@H](C)CC)cc3)c2)SC1=S 9730984 MKNXHEPGCMHXNK-VZMLSGIISA-N 467.656 6.435 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccc(F)cc1 9925841 VABFAVXGCGLWNW-LGJNPRDNSA-N 451.910 6.268 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O)c1ccccc1 11869857 DJQQETVRUSETAC-IYVASWNSSA-N 490.508 5.012 30 40 JKEB biogenic O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)Cc1cccs1)c1ccccc1N2 12652453 COMVISFDKXTOIF-CRYYWNKWSA-N 470.550 6.077 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccccc1Cl 13286178 URIQOBHATIIRKT-CRQQJOEMSA-N 464.443 6.768 30 40 JKEB O=C1/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1c1ccccc1 16451101 QQYMRUFVXBZUQE-KWPJTZOTSA-N 466.522 6.194 30 40 JKEB O=C1/C(=C/Nc2nc3ccccc3s2)[C@H](Nc2nc3ccccc3s2)Oc2ccc(Cl)cc21 16545371 XCTDFEVWNMPHFJ-OOZJCBPQSA-N 490.997 6.569 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCc1ccc(F)cc1 16732262 HZVIXIJSROOBHE-UHFFFAOYSA-N 467.285 6.833 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nc(O)c1[C@H]2c1ccc(F)cc1 17242447 HYGMWTLZNRWNEQ-FQEVSTJZSA-N 479.552 5.953 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 24080947 JMASQPKMGVNULT-VWLOTQADSA-N 464.606 5.047 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1 25181459 HEDLDELDULIUDI-RUZDIDTESA-N 499.051 5.916 30 40 JKEB COc1ccc(/C=C2/CC[C@@H](C)c3c2nc(N)c(C#N)c3-c2ccc(OC)c(OC)c2)cc1OC 31894677 IDUMFZXQINSGQR-BKAYVGFPSA-N 471.557 5.675 30 40 JKEB C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 32100466 LUCRYMYHZUEXRS-UXBLZVDNSA-N 452.192 6.685 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(Cc4ccccc4C#N)C3=O)cc2[N+](=O)[O-])cc1 32124768 HLBXJZRCFSBJRS-QRVIBDJDSA-N 487.562 6.163 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 58884149 MCHHQPBXZNSFNU-MSIOFZDNSA-N 493.361 5.125 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 59102799 FZGWFCRQMILUTK-MHZLTWQESA-N 477.645 7.194 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(C)cc1 59459537 IFJIPNRBSLPBBQ-QMIYKTOOSA-N 489.619 6.341 30 40 JKEB CCCCCCCCCCCCCCCC(=O)Nc1c(CCC)c(CCCC)nc2ccccc12 70664539 OSAZILCXHYXTNZ-UHFFFAOYSA-N 480.781 9.950 30 40 JKEB biogenic COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1 85409644 TUDGYUMPFXSVDO-XMMPIXPASA-N 451.563 5.212 30 40 JKEB CCCCCCCCCCCCCCCCn1c(/N=C/c2nc3ccccc3n2C)nc2ccccc21 97984335 RTUJBGUCXUTAFG-MHTZHOPKSA-N 499.747 9.155 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(Cl)cc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100201615 QXJSLUKDKJTSSI-CNPBBGJZSA-N 492.069 6.947 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1 100856183 DVTDLVPZVUZSNC-NKFKGCMQSA-N 455.645 6.840 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Cl)cc(Br)c4O)cc3)nc2c1 100953480 AWXCUMAFADKZCQ-RKFIUVANSA-N 483.793 7.880 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)c1c(O)c2ccccc2c2oc(=O)sc12 100987633 DHWHFDZCSDSBOB-UHFFFAOYSA-N 484.702 9.158 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)N1C[C@@H](C)C[C@@H](C)C1 102327274 KPJUUGCWQZJZMU-BDTNDASRSA-N 490.673 5.695 30 40 JKEB N#CC(C#N)[C@H](C1=C(O)[C@@H](c2ccccc2)C(=S)[C@H](c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 102669766 HOLORYGJWUYJIY-WXFUMESZSA-N 493.544 5.674 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN23)cc1OC 102688946 IWKZFLZELHBTNM-YWEHKCAJSA-N 490.987 6.554 30 40 JKEB C=CC/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1cccc(C(F)(F)F)c1 102960508 VRCFZFRSNLJNPG-FGMPKADESA-N 472.355 6.028 30 40 JKEB O=[N+]([O-])c1cccc(/C=N\c2ccc(Oc3ccc(/N=C\c4cccc([N+](=O)[O-])c4)cc3)cc2)c1 104203664 FZBHREQRCQGHNR-HJTNQMAYSA-N 466.453 6.797 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)sc2c1CCCC2 108947087 KKSDMFWHWUQSDS-WGARJPEWSA-N 485.447 6.724 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1F 408531287 PEVFBXNWANWLCD-UCQKPKSFSA-N 482.964 6.348 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC 408540918 WYDCTFFXUOTCOJ-FXBPSFAMSA-N 466.603 5.266 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 408590642 HIGTVHLXALWIGR-DHRITJCHSA-N 466.291 5.359 30 40 JKEB O=C1NC(=Nc2ccccc2Br)S/C1=C/c1ccccc1OCc1ccccc1 408750011 WEJSVICKROWDQB-KGENOOAVSA-N 465.372 5.920 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1ccc(OCc2ccccc2)cc1 408754073 SYTKTVYOWZMYRU-CIAFOILYSA-N 465.918 5.719 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@@H]4C)C3=O)c2C)c1C 408850072 FFQPSSGKEWIQOQ-GYNKSMNJSA-N 497.708 7.894 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cc(C)cc(C)c1 408900088 WZOGFAQLVMSYIQ-UHFFFAOYSA-N 472.581 6.409 30 40 JKEB COc1cc(OC)c(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1Br 408907049 LHDNZJPVESMDLD-ZHUAHHRVSA-N 461.381 5.479 30 40 JKEB Cc1ccc(Sc2oc(/C=N/c3ccc(C4CCCCC4)cc3)cc2Br)cc1 408908401 CGBOPNRNZLHVDM-WGOQTCKBSA-N 454.433 8.300 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1OC 408909058 BVCGVQKLPTWHBW-GFYHBDFCSA-N 486.637 6.639 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)o2)c([N+](=O)[O-])c1 408918287 ILEBOOJKUDMLDW-FDAWAROLSA-N 473.488 7.713 30 40 JKEB Fc1cccc(COc2ccc(Br)cc2/C=N\Nc2ccc(C(F)(F)F)cc2)c1 408935723 NKQRLBRQXZJOOI-PPDIBHTLSA-N 467.260 6.632 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc4ccccc4c3)S2)cc1 408951154 HXNGYFNUKLWINB-OVVQPSECSA-N 480.589 6.709 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3cccc(Cl)c3Cl)sc3c2CCCCCC3)c1 409015167 OBIJLXZYSPJPDD-WKULSOCRSA-N 485.480 8.334 30 40 JKEB CCCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(CC)C1=O 409056437 RJBQSWRPVOTHTL-BDOZFWBASA-N 474.582 6.341 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC 409074712 UYXCNMJULSZUJR-UHFFFAOYSA-N 464.602 6.223 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1 409074979 WANWIMLKRYIIPF-FOKLQQMPSA-N 485.732 6.073 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccccc3OCC#N)c2C(=O)NCc2ccco2)C1 409090400 PHZROLROXGNCDA-CLSXKXNXSA-N 475.614 6.075 30 40 JKEB CC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1/C=N/c1sc2c(c1C#N)CCCC2 409118476 QMDBCTDJDVCAOD-VULFUBBASA-N 476.583 6.267 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O 409122924 CLQYZABQIXWMTL-JCMHNJIXSA-N 452.963 5.986 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1 409212705 PQUHLLUMSHIIRD-KKMKTNMSSA-N 493.279 7.536 30 40 JKEB COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1O[C@H](C)C(=O)O 409237667 KTHBSVAWTZLXJT-MULJJZGSSA-N 474.538 5.356 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)o2)c(Br)c1 409238923 OMCRSXABBWJMOX-ODLFYWEKSA-N 473.779 6.563 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1c[nH]c2ccc(Br)cc12 409304633 LTXJTRCZADCHOX-UHFFFAOYSA-N 483.325 5.936 30 40 JKEB CC[C@@H](C)Oc1ccc(Cl)cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531245089 QAJCIGYPHITUAM-WPSVBWTFSA-N 490.829 6.385 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@@H](C)CC)c2ccccc12 1531276345 GQQRYZUUTUJFHE-BTOUPHNISA-N 479.422 6.480 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1008199 KWRJRFRSRBTEQG-ZKYXGDMKSA-N 497.576 5.752 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1)N1CCOCC1 1058217 AEOQEPGQPHPNIE-FOKLQQMPSA-N 466.415 5.305 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1C 1469767 VOTXOORHPXFQSK-AREMUKBSSA-N 470.569 5.691 30 40 JKEB C=CCn1c(SCC(=O)c2cccc(Br)c2)nc2sc3c(c2c1=O)CCCC3 2264084 LXWXEQWLHSRYEB-UHFFFAOYSA-N 475.433 5.260 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2sc3c(c2c1=O)CCCC3 3245074 BWWJYRPKTVRNBM-LBPRGKRZSA-N 494.469 5.949 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)nc1 4048023 HTLCIMYFCZVHPA-PGGKNCGUSA-N 479.693 5.570 30 40 JKEB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 6195937 DJSVQIOAEUWSBB-VWLOTQADSA-N 476.573 5.042 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)sc2c1CCCC2 6446363 NYKJOIILLRLGSX-UHFFFAOYSA-N 485.638 5.401 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1OC 8430533 JCYUUSSACXFAGP-HMILPKGGSA-N 456.542 5.779 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@@H](CCSC)C(=O)O 8763195 LVEZIJYFNHXBKG-XWVGVURFSA-N 491.694 5.460 30 40 JKEB biogenic COc1ccc(/C=C2\NC(=S)[C@@H](c3ccccc3)C2=O)cc1CSc1nc2ccccc2s1 8783151 OSMCAIXTFXSBAG-CBIIRDDDSA-N 488.659 6.222 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 8817077 IIKHXSNVVTYXTO-HSZRJFAPSA-N 488.540 5.844 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9266859 NUTWHHOSWGDHCE-VVVCHXIZSA-N 452.408 5.052 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9288722 BQNHKQBKSGHMEW-JTSKRJEESA-N 496.369 6.088 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9313051 OYYXMKUMZAROIK-PIIWDFAUSA-N 495.575 5.396 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 9339995 IPZHQZVPQOVUIK-CJJGVWJISA-N 494.632 5.028 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9425227 XSYVLPXWCJGZDK-MHZLTWQESA-N 497.591 5.576 30 40 JKEB N#C/C(=N/Nc1ccc(Br)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 9428156 REKHTYSQVSKZHV-XYGWBWBKSA-N 451.305 5.019 30 40 JKEB O=C(C[C@H]1S/C(=N/c2nccs2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 9472160 REXIYBZKTCPYOE-CLXZYQIKSA-N 487.404 5.071 30 40 JKEB C=C(C)c1cccc(C(C)(C)NC(=O)NCCCNC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1 12311216 KSECKSBDRGRMSR-UHFFFAOYSA-N 476.665 5.912 30 40 JKEB C=CCn1c(SCc2c(C(=O)OCC)oc3ccccc23)nnc1[C@@H]1COc2ccccc2O1 12781264 DFOPSMYTRMCQSF-NRFANRHFSA-N 477.542 5.192 30 40 JKEB COc1cc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3c2c(C)nn3-c2ccccc2)ccc1O 13570808 NXZJJRIBPOQAGM-WTYVLRPYSA-N 493.563 5.559 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 13845546 CSQGECHDOSLYCW-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C1 14271492 JNPVWWWKUPFNQA-LLVKDONJSA-N 466.459 6.204 30 40 JKEB CCc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(C)cc2)cc1 21775335 YWMWUULHRXRVMJ-VWLOTQADSA-N 454.574 5.664 30 40 JKEB O=C1/C(=C/c2ccccc2OCc2ccccc2)S/C(=N/c2ccccc2)N1C1CCCCC1 22704716 MQZOJGBJUKWWFC-FXGFORCWSA-N 468.622 7.202 30 40 JKEB CC(C)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2-c2nc3ccccc3s2)C1 23153848 LANYMKOMXOIZKT-UHFFFAOYSA-N 458.612 5.915 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3ccc(Br)cc3)c2C#N)C1 32124646 RYUDKPUPUDKSBI-CYBMUJFWSA-N 463.466 6.264 30 40 JKEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 32634605 DXNSUOMBJDYLHK-JARLTICPSA-N 493.050 5.232 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1 33677328 OMGZLRPXKZOYQO-UHFFFAOYSA-N 456.445 5.524 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1)NC[C@H]1CCCO1 59474858 AJGLZVBDLQBROR-TVSCDJBNSA-N 490.448 5.197 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@H](C(C)(C)C)C3)c1 101892645 ZQWSWKBVIBVETM-HJHSVFMCSA-N 476.642 6.919 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Br)cc2)cc1 102526913 ULEGJXANYXISFY-LFVOPCPISA-N 483.387 5.457 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 102799015 RQXJTEFZWYIZDJ-MRJHHRETSA-N 498.413 5.249 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102932668 ZFMDVVSLMQVPGL-COUQNMRISA-N 470.550 5.548 30 40 JKEB O=C1[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@]1(c3ccccc3)C(c3ccccc3)=CC(=O)[C@H]21 103939756 HGWLPGPBSWNKOD-ILVDDAPESA-N 464.564 6.647 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 169309782 MTHOMJKKJPYPHK-COYUYZSTSA-N 491.584 5.113 30 40 JKEB CCCCCCCC[SnH](CCCCCCCC)CCCCCCCC 195751632 IUCXVGIUCHUPIW-UHFFFAOYSA-N 459.391 9.295 30 40 JKEB CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3cccc4ncccc34)c2C#N)cc1 215673819 GMKGJOKNSNGGAD-UHFFFAOYSA-N 478.581 5.477 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccccc1Cl 408529945 IBHKKBLHVFEKBY-XKZIYDEJSA-N 499.419 6.781 30 40 JKEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Cl)c(C(F)(F)F)c3)o2)cc1 408786042 KGMJIILONAXTCU-LUOAPIJWSA-N 463.843 5.266 30 40 JKEB N#Cc1ccccc1Cn1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c2ccccc21 408813877 FTYXQPBZAQFIPO-XIFFEERXSA-N 479.583 7.388 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc13)C1=C(CCCC1=O)O2 408895969 JBROINFHOGPPBX-UHFFFAOYSA-N 468.509 5.726 30 40 JKEB CC(C)Oc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408908073 DKYOBDQIZYTZNK-DICXZTSXSA-N 497.458 7.180 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(OCC)c(Br)c2)S/C1=N/c1ccccc1 408928847 FINCQGNIKMIWJZ-PRMAFZJDSA-N 475.408 5.488 30 40 JKEB Cc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1 408943848 SKHMCEQETLFVPL-IYWJACCASA-N 484.643 8.460 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccccc3OCc3ccc(F)cc3)cc1)N2 408946135 YCPUPROVVADDPG-FEHZXGKMSA-N 488.606 8.290 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cccc5ccccc45)c3C)S2)cc1 408949337 BCPYDRQARKBVDP-YZSQISJMSA-N 467.594 6.538 30 40 JKEB CCOc1ccc(/C(C)=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408975308 MAXUSXGWMFJTNB-VUTHCHCSSA-N 486.597 7.237 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)o1 408996047 NTFZSFBMRIZCTP-FDVSRXAVSA-N 488.565 6.167 30 40 JKEB CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409020493 PVJLZWJFICYHRR-HQYQRZIKSA-N 450.789 5.402 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1Br 409111483 IYAFFWGRJFUJOF-GDNBJRDFSA-N 463.169 5.684 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409133399 TYXKCQNTCVHUBR-KGENOOAVSA-N 473.978 5.339 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)C1=O 409167096 GTPGEXLWFTUXCL-FSJBWODESA-N 495.387 6.681 30 40 JKEB Cc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1C 409211318 MVSZIGCNOGIXRZ-FSJBWODESA-N 470.279 6.425 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 409213373 TVZDBFUWYDZOFN-LGJNPRDNSA-N 479.201 7.484 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)cc1 409218196 ZDHACVTWERFYRC-JFLMPSFJSA-N 472.354 6.715 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)c1O[C@H](C)C(=O)O 409242062 QBCGBEOTOPSFFF-GXSRTBBTSA-N 488.565 5.351 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)cc(C)c2)c1C 409298439 WXHBKDVJCQKJOR-UHFFFAOYSA-N 477.406 5.628 30 40 JKEB C[C@H](Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409298495 OHBCJWYMXLRRKJ-HNNXBMFYSA-N 487.899 5.197 30 40 JKEB C#CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409298637 NIIGXQJOHKFUKD-UHFFFAOYSA-N 496.954 5.423 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(C)=O)cc2)o1 409312499 LLTPIMZBWFCGOD-HNNXBMFYSA-N 492.373 6.017 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C 1531310165 SLWKPIKYOGXOMC-AYLNWMBDSA-N 495.396 6.101 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cn(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1 1014949 QHTGIRSSFGZYSA-GQHTZDRWSA-N 484.581 5.093 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(C)C)[C@@H]3c2cccc(OC)c2)cc1 1102624 SOPSKBAREVMQFC-SMSORMJASA-N 496.607 6.260 30 40 JKEB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 1427276 MQOVEVROVZKYJE-QYBDOPJKSA-N 486.593 5.463 30 40 JKEB CCCCCCCSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@](C)(CC)C4 2313565 HWSSDZMDLNDPNV-OAQYLSRUSA-N 450.699 6.365 30 40 JKEB CCCCCCCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 2410329 MEDNGFSJWZCEPP-UHFFFAOYSA-N 491.444 6.277 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCCOc2ccccc2)SC1=S 2863973 CGDGIYBTFLYSJJ-UYRXBGFRSA-N 480.438 6.229 30 40 JKEB COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 3664625 NSPDZFWECPNBCN-NRFANRHFSA-N 495.963 5.147 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 4064374 NTWXEIZCCDYBPK-SANMLTNESA-N 461.558 5.195 30 40 JKEB O=[N+]([O-])c1cc([N+](=O)[O-])c([C@H](/C(=N/Nc2ccccc2)c2ccccc2)c2ccccc2)cc1Cl 4265524 XXNAKTXODGMKEG-BFFRAMDSSA-N 486.915 6.805 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3)cc2)c1 8739641 PWUFEIFIVYHBML-MHZLTWQESA-N 484.596 5.104 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc3ccccc23)nc1-c1ccccc1)c1cccs1 8867530 ZTNKXTPTMFMOPN-WGOQTCKBSA-N 454.580 6.723 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc(OC)c3)sc2c1 8914195 DJRUDUVECOTCGT-XMMPIXPASA-N 484.577 5.959 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 9194281 XPNKTTYHSSITRS-ORKOJGRUSA-N 499.394 5.502 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 9370658 UPEMDKIAWNCHAE-JOCHJYFZSA-N 461.901 5.300 30 40 JKEB COC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 9380353 USXPEFIPTBHOJD-KALPRAJFSA-N 468.940 5.274 30 40 JKEB C=CCn1c(S[C@@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)nnc1-c1cccnc1 9384825 COSULLQNXKPVRI-ZDUSSCGKSA-N 458.469 5.448 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@@H]2c1ccco1 9483341 PIZJJMDPLGFPRX-AREMUKBSSA-N 475.976 6.188 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nc2scc(C3CC3)c2c1=O 9506943 WCVDKSQVABIUSU-UHFFFAOYSA-N 481.430 5.262 30 40 JKEB O=C(c1oc2ccccc2c1CSc1ccc(Cl)cc1)N1CCCS/C1=N\c1ccccc1 12542303 PLUSMZGACAQYCU-SGEDCAFJSA-N 493.053 7.645 30 40 JKEB N#Cc1ccccc1NC(=O)[C@@H]1SC(Nc2ccccc2)=C(C(=O)Nc2ccc(Cl)cc2)C1=N 13136611 QKSRFKFARBTTIZ-JOCHJYFZSA-N 487.972 5.248 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 13843030 LHUBIPPPPSXNTC-UHFFFAOYSA-N 471.026 5.859 30 40 JKEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 16046101 USYDBVDOYKAKOQ-QMHKHESXSA-N 467.620 5.609 30 40 JKEB C=CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c(OC)c1 27792547 CGUXTAXBSLBXPD-HSZRJFAPSA-N 481.596 5.681 30 40 JKEB O=C(O)c1ccc(/N=N\C(=N\Nc2nc3ccccc3n2Cc2ccccc2)c2ccccc2)cc1 31817332 ZTUHDPVTXNHNFN-LWTAQIOSSA-N 474.524 6.340 30 40 JKEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccc(F)cc32)c1 32984457 HKDAPVIYOPJODR-UHFFFAOYSA-N 495.528 5.051 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 33930648 YHGSSGIDSMPANO-XZVJFGJNSA-N 489.612 5.716 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(F)cc1 59105712 PODZWVJSOSMEAJ-LPYMAVHISA-N 452.482 5.444 30 40 JKEB Clc1ccc(Sc2oc(/C=N/c3ccc(C4CCCCC4)cc3)cc2Br)cc1 59249910 HKQLRJYPNBYXER-CVKSISIWSA-N 474.851 8.645 30 40 JKEB CCCCCCCCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCCCCCCCC 59663812 ZSOSSDVQDAJDON-UHFFFAOYSA-N 460.611 6.576 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1OC 96319742 NWQAENFCTTXOJJ-HSZRJFAPSA-N 494.592 5.385 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cccc(C(C)=O)c1 97636382 OASHMBJOWCLTJN-ZMPCKTLKSA-N 453.589 5.282 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cc2ccccc2o1 101191910 HTGSSWMXYIIECW-UHFFFAOYSA-N 454.939 5.270 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102862878 PTGCKALANXVKIV-HOGKFDNTSA-N 460.599 5.992 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102864869 ADIAPZQSQREUGL-NPJIAGGLSA-N 498.604 6.445 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/c3ccc(/N=C/c4cc(C)n(-c5ccc(C)cc5)c4C)cc3)c2C)cc1 102941349 IMORYUXJWMWKFY-JTOYJDTJSA-N 498.674 8.620 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cccc(OC)c1OC 104366012 VCKKQIPVAKLJRL-KRUMMXJUSA-N 491.786 7.763 30 40 JKEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@H](Cc4ccccc4)c4ccco4)[C@H]3[C@@H]3O[C@@]132 108235017 LOSMUTSGWVORLE-CLVYEWFDSA-N 463.618 5.111 30 40 JKEB biogenic C=CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 214345856 ACAUWMVFZSMUKB-XDHOZWIPSA-N 492.366 5.788 30 40 JKEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 251069420 HZBCTBLRJLYYSI-KOCZBKOYSA-N 494.551 5.200 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Cl 408531532 MFJONCMROWIAKX-KKOPTWAASA-N 463.002 7.164 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)S2)cc1Cl 408737992 HLJKZXZZZGZKJS-NHDPSOOVSA-N 456.398 6.601 30 40 JKEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)o1)c1ccc(Cl)cc1 408784534 UGEQGRQODXZAAP-WGOQTCKBSA-N 466.946 5.954 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc(OC)c1OC 408885012 WQFILSXEVZAUIE-ZXQIJLNISA-N 470.566 5.788 30 40 JKEB COCCN1C2=C(C(=O)CCC2)C(c2cn(Cc3ccc(C)cc3)c3ccccc23)C2=C1CCCC2=O 408894846 GJHGWCJBZBTXKF-UHFFFAOYSA-N 494.635 6.058 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1F 408895756 VRLSCWNQQNEPEW-UHFFFAOYSA-N 481.951 5.768 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(Cl)c2)C2=C1CC(C)(C)CC2=O 408897764 ODBFSQYKQVVDJF-UHFFFAOYSA-N 472.025 5.681 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)S/C(=N\c2ccccc2)N1Cc1ccccc1 408908360 RPHKVPXBTIIUDR-FHANCIAUSA-N 476.601 7.070 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C(=O)N2CC(C)C)cc1 408910773 HWPITELIAWCDJI-ZHUAHHRVSA-N 474.380 5.926 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S/C1=N/c1ccccc1 408930016 QWKOCXUAOVHOQB-IOMOAXKRSA-N 489.597 5.463 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)S/C1=N\c1ccccc1 408937897 RBZRVPKKTZGOTI-BNUIPMERSA-N 475.010 5.776 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1cc(C)cc(C)c1 408945137 VYMSMKPRLOXRKF-ZMFRSBBQSA-N 498.923 6.197 30 40 JKEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 408982023 FFUCKWYULNDJMZ-QQXSKIMKSA-N 488.547 5.099 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1OC 409053061 JTGLLUQZLQAZKW-UNOMPAQXSA-N 490.444 5.732 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)cc(Cl)c3O)c2C#N)C1 409076704 BVUWHEWDJURYAM-ZCUUTASWSA-N 451.817 6.643 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c2C#N)C1 409159136 YZJDGVPWXVJHMT-OSGIAPPUSA-N 472.658 6.098 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)cc1 409168799 TVQANXFUUGUEFG-ZVHZXABRSA-N 457.555 5.601 30 40 JKEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1OC(C)C 409169770 ZNHXDPGXOIDVIT-VXLYETTFSA-N 487.375 5.353 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409191563 ZDFUBCARAUAFSZ-LDADJPATSA-N 492.778 5.754 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)N1C(C)C 409210173 ITBNGGWCWRYXGQ-RRJMXWIWSA-N 473.436 6.117 30 40 JKEB COc1cc(Cl)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409280134 AQTLOIGBHZQNPL-UHFFFAOYSA-N 459.889 5.363 30 40 JKEB COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1Cl 409286765 ZPXDQFKKTWFCBX-UHFFFAOYSA-N 475.976 6.048 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(OC)cc1 409301782 GGRNBPZTZBIJIZ-INIZCTEOSA-N 479.378 5.354 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1C 409313692 PEXGLDFIMRVDFE-KRWDZBQOSA-N 481.438 5.853 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409322857 LTUHYMJTDCMPQS-UUYOSTAYSA-N 487.455 7.134 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531217785 KRJFNAJHZAGAPG-CWYRIDLXSA-N 490.829 6.169 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccncc1 719216 FUQXYRNPIYZOII-WVXBCFDCSA-N 493.651 6.936 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1OC 720518 LNXSLEXSSAJHRB-DXPJPUQTSA-N 490.987 6.345 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Cl 863541 ZRRYAKYZJSPKEO-NSYGIPOTSA-N 481.976 5.282 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCCC3 909648 IXLIUVVBQCHIDR-UHFFFAOYSA-N 469.632 5.042 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1 1411019 WCZHKFOQEHNLIV-SANMLTNESA-N 466.537 5.388 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1sc2cc(OC)ccc2c1Cl 1747718 GYIJUAHQLXEZQT-UHFFFAOYSA-N 473.982 6.122 30 40 JKEB Cc1n[nH]c(=S)n(/N=C/c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)c1=O 1789183 FZBVNXKRNCURBS-WPWMEQJKSA-N 464.554 5.011 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2055396 VQKXXLNUNPXICX-OAQYLSRUSA-N 461.986 5.392 30 40 JKEB biogenic,in-vitro C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 2208442 GQCXWNHELRIBIO-UHFFFAOYSA-N 465.018 5.949 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1 2443344 KVGAOWYAMNFHEW-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 3013318 HWXVYPYWXKLQLC-HSZRJFAPSA-N 470.396 6.341 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2cc(-c3ccccc3)ccc2O)c1O 3191508 PPCNAHDWTCGIAS-WYMPLXKRSA-N 491.179 6.439 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccc(F)cc1 6196147 OLAXVDXMMUJBAE-SANMLTNESA-N 499.538 5.545 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)cc1 8427291 KZGBEEKVTVRWIT-FOKLQQMPSA-N 468.263 5.630 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1 8980886 CDUQRYYYQUBOGP-HXUWFJFHSA-N 480.929 5.724 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1 9044994 RDEFPRIVWJNNKG-LJQANCHMSA-N 466.971 6.103 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC 9046483 PRFUMWYQKLQJON-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c(C)c1 9086111 GYWHFAJZAVWJPV-QHCPKHFHSA-N 462.571 5.409 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(OC)cc1 9236840 MOJLGQKCXIBHQU-ACSYHNTCSA-N 497.551 5.914 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2ccccc2)cc1 9359946 UFARXMRJOWRWQE-NRFANRHFSA-N 479.330 5.026 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccc(Cl)cc3C=C[C@@H]21 9397317 OLKUMVBPVIOVHQ-SDHSZQHLSA-N 480.911 5.532 30 40 JKEB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1-c1ccccc1 9545550 UZDXAYQODDEXLE-UHFFFAOYSA-N 475.961 5.199 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 10075327 IZFNPODHYWCNLN-XGCWNURASA-N 456.517 5.901 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1cccc2ccccc12 10119098 PVPAOEYLKMAHGX-KBVAKVRCSA-N 479.407 7.248 30 40 JKEB COc1cccc(/N=C(\Nc2ccccc2C)SCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 12566618 LHBKACLFHCBIPH-UHFFFAOYSA-N 465.531 5.811 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)sc2c1CCCC2 12701181 NQEHNLWBJGGMFS-UHFFFAOYSA-N 478.647 5.388 30 40 JKEB CC1(C)CC(=O)C(I)=C(Nc2cccc(OC(F)(F)C(F)F)c2)C1 12856767 LZBVIJOTCRFPFH-UHFFFAOYSA-N 457.205 5.371 30 40 JKEB C=CCNC(=S)N1N=C2/C(=C/c3ccc(OCC)cc3)CCC[C@@H]2[C@@H]1c1ccc(OCC)cc1 13302024 FELHUDYOWHQPBO-SEWCJXAVSA-N 475.658 6.141 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859822 ATLDHJZBWWNWOD-GFCCVEGCSA-N 459.358 5.455 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br 19229031 PBOKXLNCOJFFQS-HXUWFJFHSA-N 462.384 5.013 30 40 JKEB COc1cccc(NCc2nnc(SCC(=O)[C@@H](C#N)c3nc(C)cs3)n2C2CCCCC2)c1 23968326 YAAAPKCDODEXEE-HXUWFJFHSA-N 496.662 5.138 30 40 JKEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(OCc2ccccc2)cc1 24147901 WDEWQBNCZYAILQ-HHHXNRCGSA-N 496.563 5.152 30 40 JKEB Cc1cccc(/N=c2\scc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)n2CCO)c1C 27525868 WVCWAKVPLMRRAO-FSGOGVSDSA-N 492.460 6.348 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(C(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984445 IUIIXCDQMSPRRL-UHFFFAOYSA-N 465.546 5.998 30 40 JKEB CSc1nncn1/N=C/c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1 36611854 PQETXUNHGDJIDX-LKNXVUQUSA-N 486.595 6.321 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)N1CC 59248085 XGCDVBIZNIOUIP-WVPXGCSDSA-N 471.829 6.159 30 40 JKEB Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2C)cc1 90443184 TWFMEZWEOBBCSZ-DSITVLBTSA-N 483.593 5.167 30 40 JKEB CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ccc2ccccc2c1O 95713136 PDNBNYWQDIQNLS-UHFFFAOYSA-N 475.673 8.878 30 40 JKEB C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1OC 96114658 DPWUDMTXQXNJJE-SQHAQQRYSA-N 483.520 5.288 30 40 JKEB biogenic CCN1/C(=C2/S/C(=N\c3cccc(C)c3)N(C3CCCCC3)C2=O)Sc2ccc(OC)cc21 100200480 GCJZVNFLFWTTDL-SCMILFJUSA-N 479.671 6.701 30 40 JKEB CCOc1ccc(/N=C2\S[C@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 101025188 KDLRKDPRHRKRSE-RZTAHULUSA-N 492.572 6.032 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102513521 HRKIOVTWDILHCD-JBCNATCCSA-N 494.931 5.724 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(I)cc3)[C@@H]2c2ccccc2)cc1 102575727 CUPJBVFZVXTRFA-JBCNATCCSA-N 495.316 5.226 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(Cl)cc1 102697324 FPIHXKCUNAVOBD-IUKMQXEJSA-N 491.971 5.296 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccc(O)c2)c1 102717578 MBWZYWQEIJAWOZ-BUANBSPESA-N 486.549 5.254 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 102927695 CDQWSMFJDQMGHD-FGEDTZIGSA-N 497.591 5.463 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C\c5cccc([N+](=O)[O-])c5)[C@@]4(C)CC[C@@H]32)C1 118932581 NJTDPGNBYCUNCW-AYIRIEONSA-N 491.628 6.688 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OCC 214999075 GZRXQTIIGXXFFM-XDHOZWIPSA-N 474.922 5.448 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4[C@H](C(C)C)CC[C@]4(C(=O)OC)CC[C@]32C)[C@]1(C)CCC#N 253505278 SSMJLECJBRBDME-XMNBMREMSA-N 467.738 7.957 30 40 JKEB biogenic,in-vitro COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1cccc2ccccc12 408793807 GSWUNSDFPFVFEP-MUUNZHRXSA-N 487.555 6.160 30 40 JKEB O=C1NC(=Nc2cccc([N+](=O)[O-])c2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12 408807391 CQJRUNYTQXEGPI-QRVIBDJDSA-N 454.511 5.489 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2cccc(Cl)c2)cc1 408892932 ARJUVDNABALKOK-UHFFFAOYSA-N 490.043 6.892 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408943365 SBYYTVQUTJFFDL-FMLIKCQESA-N 455.001 7.790 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)c1 408967070 PBQLHXPUFDQDRH-FMFFXOCNSA-N 480.652 7.489 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(C(C)C)cc3)C(=O)N2c2ccc(C)c(C)c2)cc1C 408978916 OPANRNLNHZAODB-ZPBMXBNWSA-N 454.639 7.852 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409014490 PQEKJCLKLXBGID-HZHRSRAPSA-N 474.944 5.753 30 40 JKEB C#CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 409060142 XTHBMWWVSQYDRF-UHFFFAOYSA-N 473.396 6.406 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc([N+](=O)[O-])ccc3O)c2C(=O)Nc2ccccc2)C1 409078670 IXHPHLZCXWQPIO-IZGWQLHLSA-N 477.586 6.516 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N\c1cccc(Cl)c1Cl 409097175 HTJMUJVNNDPBER-FXBPXSCXSA-N 470.919 5.817 30 40 JKEB O=[N+]([O-])c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(/C=N\c2ccc(O)cc2)c1 409111633 BHQZXJCMZDRVHT-MUXKCCDJSA-N 496.470 6.678 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3cc(C)ccc3C)cc2Br)cc1 409206650 ZJOHUGQIHTUUSV-ZVHZXABRSA-N 458.377 5.893 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1Cl 409216335 HJJOFCKDTOBOMG-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)c(C)c1 409264988 HIUAUPPUZBWPRI-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccccc1OCc1ccccc1 1531114769 MJIJJPNHKGGQDP-NTFVMDSBSA-N 490.401 5.918 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCc2ccccc2)c1 1531342628 COWYTZYYOAGHPO-OGLMXYFKSA-N 490.401 5.963 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccc(Br)c2)s1 703147 HHUFTNZOMWIARE-GOSISDBHSA-N 496.342 5.138 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1Br 1077219 LRLFNDUUWCQSOU-IZHWHUGBSA-N 481.415 6.499 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1413505 XSUXYGHMEZAHEB-HHHXNRCGSA-N 480.564 5.560 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414733 BUXGCAUQQVLVGN-VWLOTQADSA-N 454.501 5.436 30 40 JKEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2c(Cl)ccc(Cl)c2Cl)c(OC)c1 1915909 OUDQMHALWQCOHS-NUGSKGIGSA-N 471.797 5.933 30 40 JKEB CCCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(C)cc3)c(C)nc21 2246142 VDNCFIOJBWHVGM-UHFFFAOYSA-N 467.617 6.320 30 40 JKEB O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]1(O)c1ccccc1 4018076 FPOOROBCRGIAIH-MRXNPFEDSA-N 468.756 5.220 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 6196025 DJSVQIOAEUWSBB-RUZDIDTESA-N 476.573 5.042 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c(C#N)cc2C1 8412915 LMRFMDCEWYQPNF-FQEVSTJZSA-N 485.678 7.026 30 40 JKEB COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 8726815 XYGZKBIZGAMMPX-OAQYLSRUSA-N 460.839 5.998 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820829 OTBVWCYREKWDKZ-NHDPSOOVSA-N 489.811 7.117 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 9186697 OIMUOHURBUBXQP-OAQYLSRUSA-N 460.486 5.227 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9360907 GGZPAOMEVDNCJB-QHCPKHFHSA-N 496.947 5.607 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/Nc3ccccc3)c2-c2ccccc2)cc1 9934633 XMWLTGBCWXXFQW-MWAVMZGNSA-N 458.521 7.166 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 9994081 ZFUMFZYXNPALGU-HHHXNRCGSA-N 496.607 6.031 30 40 JKEB N#C[C@@H]1[C@@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccc(Br)cc2)[C@H]2C=Cc3ccccc3N12 12376852 CJHLZPFLEWTDIF-BGBNXGLDSA-N 480.365 5.733 30 40 JKEB Oc1c(Br)cc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)cc1Br 12570187 GRVGGPGGUXWXNE-AERZKKPOSA-N 472.486 6.035 30 40 JKEB COc1cc(/C=C(/C(=O)c2ccc(OC(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC 12756023 NVPSBLXTKWAVBZ-STZFKDTASA-N 473.525 6.064 30 40 JKEB Cc1ccc(C(=O)Nc2cccc(/C=N/n3c(S)nnc3-c3ccc(OC(F)F)cc3)c2)cc1 13072528 VQUBULLYZJFWMA-MZJWZYIUSA-N 479.512 5.278 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1 14271479 CPKHVRBPFNQYEB-LBPRGKRZSA-N 466.544 5.040 30 40 JKEB C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 17085119 QEWFBZFYXKAULU-QAYQYMSWSA-N 454.423 5.531 30 40 JKEB CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCN(c3cccc(C)c3)CC2)n1 19820442 HFWMOXGCSZFXIC-UHFFFAOYSA-N 457.647 5.670 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccco3)CC2=O)N1 20058962 HMXXKGXQWCLJMB-CRICUBBOSA-N 473.960 5.637 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20192915 UCJMBIRAHCWBID-DEOSSOPVSA-N 483.008 5.215 30 40 JKEB C/C(=N/N=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 35168158 JDZBYXQJAKHKIZ-RRAHZORUSA-N 457.555 5.020 30 40 JKEB O=C(/C=C/c1ccco1)Oc1ccc(/C=N/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 57527883 BFNMWIZBIBNGNK-PCAYKUBCSA-N 491.591 5.971 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1Br 59396337 SWMZZCAAESJVHB-UYRXBGFRSA-N 459.365 5.304 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@H](c3cccc(OC(=O)c4ccccc4F)c3)C2=C(O)C1 95483773 CURLZKDZNPYJPR-RUZDIDTESA-N 493.534 6.823 30 40 JKEB CCCCCCCCCCOc1ccc(-c2cn3nc(-c4ccccc4Cl)sc3n2)cc1 98045624 LLEOEFBPJRCMCI-UHFFFAOYSA-N 468.066 8.298 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O 100926904 BHJQVNMWKZBCQV-SILJBEIXSA-N 498.579 5.921 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S/C1=N/c1cccc(C(=O)O)c1 100938767 SZBQWRYOQMECLT-KPKWOQODSA-N 489.509 5.106 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1 101084559 ZNXKBQSSTIHVPR-MOWYTJSFSA-N 453.673 7.388 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1Cl 102873157 VAASGYQMOOVWJW-LFVOPCPISA-N 472.925 5.187 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)c1 139262905 GFZIPVQFZULHAD-NKXCCORXSA-N 472.566 6.582 30 40 JKEB COc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543913 QPJCVHOTAAFBOI-RHANQZHGSA-N 488.540 5.055 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccccc2)c(Br)c1 408596501 ZRMOTCJYBLPQAD-LGJNPRDNSA-N 455.739 6.104 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3-c3ccccc3)S2)c1C 408773736 TTYXBOAXTOSCDU-ITYLOYPMSA-N 463.606 6.961 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)c2ccccc21 408817156 KTTVEBJOZTVDHO-MSXFZWOLSA-N 479.521 5.361 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OC(=O)c1cccc2ccccc12 408881902 MZCYCVQPFDQYGJ-ITYLOYPMSA-N 494.572 6.349 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCc1ccccc1Cl 408898903 NJRAWTZFHOXWDS-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB CCOc1ccc(/C=N\c2ccc(I)cc2)cc1I 408904506 KNMFHJBVOVVBON-ZDLGFXPLSA-N 477.083 5.045 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)N2CC(C)C)cc1 408909490 DEPWLFHWTFYXAH-JAYUVETPSA-N 475.570 6.732 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3O)C(=O)N2Cc2ccccc2)cc1 408909899 FLAGIXIVLLXUOP-DDOPLPCHSA-N 479.399 6.267 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)C(=O)N1CC 408928477 BUOYRKQDKKWTOP-LRXZINBSSA-N 489.435 5.739 30 40 JKEB Cc1cccc2c(/C=N\Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c(C)n(Cc3ccccc3)c12 409029514 AMZTZMWFOBOGQZ-HHVXFKTKSA-N 493.426 7.328 30 40 JKEB C#CCn1c(C)c(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c2cccc(C)c21 409034213 PXUSQDVLPWKPLU-XNTDXEJSSA-N 457.402 5.393 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(C)cc1 409071540 GZHIHVLNCIDYQM-UHFFFAOYSA-N 483.608 6.012 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OCC 409075130 UWWIXJRGSBVZAY-UHFFFAOYSA-N 487.980 5.026 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Cl)cc(I)c3O)c2C#N)C1 409083371 ODYYABGGQZLZJW-ZCUUTASWSA-N 498.817 6.485 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409213509 PKULLGFRZNTNNV-UVHMKAGCSA-N 457.357 6.387 30 40 JKEB COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc12 409287871 ADXQECSEHPMHLC-UHFFFAOYSA-N 464.363 5.501 30 40 JKEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1-c1ccccn1 409293075 WPSCVYPHKVGKHP-UHFFFAOYSA-N 487.485 5.767 30 40 JKEB C=CCOc1ccc2ccccc2c1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409297253 SVMXTIQMZBREIX-UHFFFAOYSA-N 499.492 6.683 30 40 JKEB CC(=O)Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl 409298498 OHJRFLGQODCWQI-UHFFFAOYSA-N 492.318 5.924 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1cccnc1 409306862 QZJWNWFKSJVVNN-UHFFFAOYSA-N 493.954 6.148 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1 409321305 FOORTZNCLXWANH-GOSISDBHSA-N 490.401 6.134 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)s1 409333080 BUQIMIVVYRODMF-ALNUNVNKSA-N 458.612 5.830 30 40 JKEB CC(C)(C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409405323 TYSRECONAUFQNA-UHFFFAOYSA-N 466.368 6.430 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(F)cc2)o1 1531351087 KEVJRLMUEDHMKK-VULFUBBASA-N 468.326 5.783 30 40 JKEB CC(C)(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C1\C(=O)Nc2ccc(Br)cc21 653274 IUHHXVQYFVYXEL-VFCFBJKWSA-N 463.379 5.710 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)cc3)nc2c1 864759 NVVSLNPGLSHKPS-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB CCOc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 1440486 OLSKYMULWOHUED-KEEVHDRGSA-N 462.549 6.406 30 40 JKEB C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 2183172 BPCQATSRSWGAFC-HNNXBMFYSA-N 489.504 6.599 30 40 JKEB Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2cccc([N+](=O)[O-])c2)n1 2269775 GJJISFLFKQCDGD-UHFFFAOYSA-N 474.308 5.230 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 2331781 PXNDQYZYUXHZLB-XODNFHPESA-N 491.772 7.829 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 2388657 FUHYVOOFRLTXDZ-FDAWAROLSA-N 470.621 5.873 30 40 JKEB CCOC(=O)c1c(/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc(C)c1CC 2736619 CPNDAPAQAUIYIM-UHFFFAOYSA-N 459.330 5.852 30 40 JKEB CCC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Cl)c4O)cc3)nc2c1 3083645 TWYKNRUXUPMFIA-AYLNWMBDSA-N 453.369 8.161 30 40 JKEB Cc1ncc(COC(=O)c2ccccc2)c(/C=N\OC(=O)c2ccccc2)c1OC(=O)c1ccccc1 4552032 PXCIFLMRKUKLLO-MNBJERMJSA-N 494.503 5.157 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1Cc1cccnc1 8396536 MDBAQOXEVOCHLL-TXLBOVLDSA-N 458.562 5.625 30 40 JKEB C/C(=N\OC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc12)c1ccc(C(C)C)cc1 8454686 DUSHAGWFCXSCQK-RUMWWMSVSA-N 466.581 7.393 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)c1ccccc1 8782020 ZHYQKTKADZNEFS-QDNBCVPFSA-N 454.751 6.467 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C#N)C1 8896360 KQAZPBAHWGTQIY-CYBMUJFWSA-N 476.465 5.660 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2cccs2)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 8951412 HTGBNFHOWQOWDW-IEEVUCOHSA-N 475.448 5.751 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3cccc([N+](=O)[O-])c3)C3=C(CC(C)(C)CC3=O)N1CC2 8994149 YWEJSBHVZJBFIQ-FQEVSTJZSA-N 460.530 5.252 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3F)sc2c1 9065323 YGTPGKJTJUTAEA-LJQANCHMSA-N 466.515 5.288 30 40 JKEB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 9306433 WKAHHMUEQJLOLF-LUOAPIJWSA-N 487.976 5.499 30 40 JKEB CN(C)C[C@@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1 9380269 LJSDVNGNHSUNGO-FCEKVYKBSA-N 463.581 5.383 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)n1 9466505 SXETXQREBPDHCN-QGZVFWFLSA-N 486.544 5.837 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccco3)cc2)c1 9507630 DNEZPWLZVKEEEJ-SANMLTNESA-N 480.520 5.341 30 40 JKEB N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 9509408 NLJXMJKFWTVCQZ-UHFFFAOYSA-N 483.528 5.481 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 12349242 AXPLSTWCYNFTLE-CJAUYULYSA-N 472.013 6.854 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 12416382 WFUQZMQFCWZETK-QUGAMOGWSA-N 488.584 5.896 30 40 JKEB CC1(C)[C@@H](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 13536285 MPDGHEJMBKOTSU-XYSQMRJRSA-N 470.694 6.413 30 40 JKEB biogenic COc1ccc([C@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)c(OC)c1OC 13567944 NVAPVRPHQLWZAM-QGZVFWFLSA-N 455.938 5.202 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 13574112 UDTAXMDVHFALHB-UHFFFAOYSA-N 485.952 7.121 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Br)cc1 14081359 CXSCJAIJWYKCMR-UHFFFAOYSA-N 455.208 6.493 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1 14081369 BQOFTKUHJIXANB-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1F 14134247 ADLZFHHLPOYBPZ-UHFFFAOYSA-N 454.571 5.345 30 40 JKEB O=C1c2ccccc2C(=O)N1c1cccc(C#C/C=C/c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 16524385 PNICKNZFIFENCG-XLUWADSXSA-N 494.506 5.353 30 40 JKEB COc1cc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N3)cc(OC)c1OC 17242696 VQNKNBZVDKCVDZ-JOCHJYFZSA-N 494.979 5.282 30 40 JKEB CC/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccccc1 33385383 JZEGNOVEHOMBIJ-FCDQGJHFSA-N 458.927 5.275 30 40 JKEB COc1ccc(NC2=C(C(=O)c3ccccc3)[C@@H](c3ccccc3)N(c3ccc(O)cc3)C2=O)cc1 95101377 FTZVHUJNQXYHPB-MUUNZHRXSA-N 476.532 5.738 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S 97946500 PWSBLNJIHXNAPT-PGMHBOJBSA-N 467.685 6.772 30 40 JKEB O=C(Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1)c1c(F)c(F)c(F)c(F)c1F 101187729 ZGOZRKROVPHOQU-UHFFFAOYSA-N 487.265 6.517 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccccc3F)sc2c1 102540098 HVUKGQYEWQPYPR-IAMBOQNYSA-N 458.514 5.679 30 40 JKEB CCCCCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 102568183 OWPAHFJTQXNEEN-UHFFFAOYSA-N 458.857 7.685 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1 102625343 IWDRHCLCASNBQV-AYWGPLOBSA-N 462.933 5.041 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(Br)cn2)cc1 102802835 DETWFSJXFWPFPY-NHFXJNLRSA-N 499.748 5.132 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@H](O)c1ccnc2c(Cl)cc(Cl)cc12 104252237 MFXAOLFGKREBCV-SANMLTNESA-N 481.552 8.598 30 40 JKEB COc1cc(-c2oc(/C=N\c3ccccc3)c([N+](=O)[O-])c2-c2ccc(O)c(OC)c2)ccc1O 104301317 RTEJNTMHKKJOBQ-WGARJPEWSA-N 460.442 5.701 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N\N=C\c1ccccc1C(F)(F)F 245241628 LNPBGIMDMAMUHR-IQWIITIHSA-N 458.568 6.804 30 40 JKEB Cc1ccc(/N=N\c2ccc(N=C[C@H]3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 408529360 CSKIKUFQZOLBHT-HUWWCRDESA-N 459.893 5.665 30 40 JKEB CCc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)cc1 408540946 DBVCOHDKDYMACQ-TWKHWXDSSA-N 456.586 6.213 30 40 JKEB COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1 408654726 GLOZLVQEFBRGHK-WUXMJOGZSA-N 457.751 6.586 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc2ccccc2c1 408789144 OEVXQGFDQFKWPO-NDEPHWFRSA-N 487.555 6.160 30 40 JKEB C=CCc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(OCC)c1O 408803742 SYMAFLJXJOFDSV-GYOKRHCISA-N 477.650 6.573 30 40 JKEB Fc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@H]54)cc3)cc2)cc1 408944670 URARDYMXUHPSKQ-MYYMLYGESA-N 474.579 7.982 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(C(N)=O)cc1 408961244 LQAFHWWEXLIBRN-YBFXNURJSA-N 485.396 5.391 30 40 JKEB C=CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OCC 409035032 OQMNTRPDENMBON-UKTHLTGXSA-N 452.379 5.152 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1 409067793 PYHIFIJWQKKUBH-CCVNUDIWSA-N 452.436 6.371 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc(Br)ccc3OCC(=O)O)c2C#N)C1 409201285 KYGJAFJSZNAQPY-MVJNIROCSA-N 475.408 5.747 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409203893 ZQSOVRAJQFGWJL-RWPZCVJISA-N 450.966 6.432 30 40 JKEB Clc1ccc(COc2ccc(Cl)cc2/C=N/c2ccc(Oc3ccccc3)cc2)c(Cl)c1 409216751 OFGZNEPRIVOECC-OKCVXOCRSA-N 482.794 8.769 30 40 JKEB CC[C@@H](C)n1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409296702 IQFZAOLLFOFPQW-LJQANCHMSA-N 460.537 6.618 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409300895 AXOBMSKIRCPVQK-UHFFFAOYSA-N 451.998 6.405 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)c(Cl)c2)cc1C(C)C 409306719 QPVRXRCAYNOWLE-UHFFFAOYSA-N 490.003 6.438 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Br 409312543 MDKPVPXSJTVMCR-LBPRGKRZSA-N 463.173 5.317 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C)c2C)c1C 409324458 SQVCSEVXWNVCPY-UHFFFAOYSA-N 491.433 6.018 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)s1 409333901 FSDCDKYERFZHJO-IXPXTECGSA-N 496.570 5.014 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C)cc1 409340278 TZIXSYBGXHETGM-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 409363674 VJXSLMBAINZJRQ-UHFFFAOYSA-N 456.612 5.384 30 40 JKEB O=C(COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1)Nc1cccc(F)c1 409405463 UTWJAFPKMVDYQB-UHFFFAOYSA-N 492.510 5.102 30 40 JKEB N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1SCC(=O)Nc1nc2ccccc2o1 756967 JXOBWRXHTLQYHK-UHFFFAOYSA-N 480.524 6.298 30 40 JKEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(Br)c1 1237806 SRPMAFQLMZSRPM-TYGLDRHGSA-N 494.414 5.922 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(O)c2)c1 1451486 RHIRYAHYPODFQI-QFIPXVFZSA-N 472.522 5.102 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1cccc2ccccc12 2122092 JJELYHKYDKFDKN-UHFFFAOYSA-N 454.909 6.543 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(F)c1 2185699 TUFXYFXCNPKPDV-CLOONOSVSA-N 483.967 5.420 30 40 JKEB 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455.514 6.195 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc1 408955719 YSTOJJFIAZJMTL-YRPBSLEHSA-N 479.605 6.333 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OCc1ccccc1Cl 409078442 HZBNWYCQENOHQE-JCMHNJIXSA-N 459.929 6.001 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccccc1 409079262 AKUYUWUQHCLZPM-MOSHPQCFSA-N 478.342 5.771 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OS(=O)(=O)c1ccccc1 409213445 VHRWDOSNGBHXTD-BUVRLJJBSA-N 490.375 5.375 30 40 JKEB Cc1c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409215584 BTNSJSXSYOOOOW-ZPEKZKEPSA-N 466.050 6.741 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12 409216524 IXHJCAYTSLKHSC-RWPZCVJISA-N 464.790 7.894 30 40 JKEB C#CCOc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409318448 WOLZTJLQHMISDH-UHFFFAOYSA-N 464.363 5.101 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC(C)C)c(OC)c1 1531170362 LAXKVBQNPROOJS-BRJLIKDPSA-N 492.801 5.443 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037875648 ZHCWLGYFJFIFGY-JUIYCPNDSA-N 498.953 7.260 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 673630 OPOOREJZBGIOMZ-RUZDIDTESA-N 496.003 5.705 30 40 JKEB O=C(Cn1cc(/C=C2\Sc3ccccc3C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2 1105318 UEIRFYJYQWZTQD-MYKKPKGFSA-N 454.507 5.338 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1OC 1413276 WHYPGEHGSDBPLQ-AREMUKBSSA-N 471.553 5.142 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4ccc(C)cc4o3)c2)c1O 1955881 FQEMZENHNBSNTK-DHRITJCHSA-N 451.320 6.421 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 2502087 UNAICXHUMJQYMG-RUZDIDTESA-N 454.526 5.042 30 40 JKEB N#CCCS[C@@H]1SC(=C2SC3=C(SCCS3)S2)S[C@H]1SCCC#N 5542357 YUKLHGXOMTYTBG-NXEZZACHSA-N 466.816 6.626 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 6196024 MAYRQAKTWFSCRH-RUZDIDTESA-N 460.574 5.342 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(Br)cc1 8821173 VRWSWELXRXPFKH-AUWJEWJLSA-N 461.690 6.013 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc2sc(=N)oc12 8856041 YNEZWWOJCRJYCR-JRMLZLNXSA-N 459.552 5.791 30 40 JKEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2F)S1 9076348 CMRYOHVNOKKTGF-YRUIYKTESA-N 465.525 5.168 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccc(C)cc1 9434664 IAXVOFZLLCBKQO-WBBHLRKXSA-N 478.636 7.213 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2F)N(CCc2ccc(F)cc2)C1=O)Nc1ccccc1 9846483 ZSHSIHREMZJEST-YRUIYKTESA-N 465.525 5.168 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(C)c(Br)c4)C3=O)n2)cc1 12275698 RCOSNQHAMRKHBG-PLRJNAJWSA-N 484.379 5.080 30 40 JKEB CCCC/N=C(\c1ccccc1)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1 12419333 SZDCQMRPCDJBOZ-WEMUOSSPSA-N 486.597 6.711 30 40 JKEB CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 12555257 ASTKLSQBCCGYOG-RUZDIDTESA-N 483.641 6.201 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 12632689 AEJIULYWAKAMRM-SANMLTNESA-N 493.003 7.429 30 40 JKEB Fc1cc(Br)ccc1NC(=S)N/C=N\OCc1ccc(Cl)cc1Cl 12956400 VETOPXOFKNQDDT-UHFFFAOYSA-N 451.148 5.342 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(F)cc3)cc2)c1 13570919 KLIPWIOPXFCUPV-MHZLTWQESA-N 497.522 6.085 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 13574029 XVNOOXDQQSZBNR-UHFFFAOYSA-N 459.405 5.520 30 40 JKEB C=CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1)c1nc(-c2ccccc2)cs1 16044958 YXDNXSWXHPITPI-UHFFFAOYSA-N 468.629 5.036 30 40 JKEB N#Cc1c2c(c(N3CCN(Cc4ccc(Cl)cc4Cl)CC3)n3c1nc1ccccc13)CCCC2 20463885 AJACAEZFYYBSRC-UHFFFAOYSA-N 490.438 5.867 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(OC)cc2)c1C 22713952 NSJHYMLVCUYCTI-NRFANRHFSA-N 493.677 5.402 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 27061652 MQPVNLQUFINXSL-JOCHJYFZSA-N 467.974 6.316 30 40 JKEB C=CCN1c2ccc(C(=O)Nc3cccc(Br)c3)cc2-c2ccccc2S1(=O)=O 33271893 DWTXWQRWQLVBNG-UHFFFAOYSA-N 469.360 5.063 30 40 JKEB CCCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2cc(Cl)ccc2Cl)o1 36611923 ZCYRIWHOKJKPPW-PGGKNCGUSA-N 479.311 6.160 30 40 JKEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(Cc5ccccc5)CC4)o3)o2)cc1C 39404151 DFYUZUORFOTRLA-UHFFFAOYSA-N 468.557 5.324 30 40 JKEB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2nc3ccccc3s2)cc1 40162320 RVQXDQHOIZEEKF-FQEVSTJZSA-N 461.568 5.002 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(O)c1 59102916 UMPBTSNVVCQKPN-MHZLTWQESA-N 493.644 6.900 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 62240784 OULAJFUGPPVRBK-UHFFFAOYSA-N 494.933 12.482 30 40 JKEB endogenous,in-man CCCCCCCN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccccc1 97959741 PKFJGKMISRBKRV-PQHDRGKASA-N 451.636 5.338 30 40 JKEB CCCCCCCCSc1c(C(=O)Nc2ccc(F)cc2)ccc2c1C(=O)c1ccccc1C2=O 98006304 IPIYTOCDHYWPKE-UHFFFAOYSA-N 489.612 7.306 30 40 JKEB CCOC(=O)C(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)CC(C)C 100366516 ONLKWUTUGJKRPH-SEARUJSMSA-N 468.678 6.485 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 102874675 WNPCWBMPHYLOJQ-MOBKVPTQSA-N 497.016 6.172 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3C)N(CCC3=CCCCC3)C2=O)cc1 102961038 LNOAIHHTIINCIF-AGZANAATSA-N 489.641 6.048 30 40 JKEB CCCCCCCCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1ccc(Cl)cc1 103124565 ZGJIFSMYJLOYLX-FQEVSTJZSA-N 485.097 6.929 30 40 JKEB Cc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCCCC4)C3=O)cc2)cc1 113563344 XCFUYHLAOJNKHU-VTJDKEBTSA-N 478.639 5.027 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 408753264 NHMZCEMDYVAVTQ-GIJQJNRQSA-N 494.743 6.707 30 40 JKEB COc1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4C)NC3=O)o2)c([N+](=O)[O-])c1 408869863 UKQRMBDNUMNEQP-JAIQZWGSSA-N 469.906 5.717 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C 408892646 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470.956 7.610 30 40 JKEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(Br)c1OCc1ccccc1Cl 409368000 LHEQRXVUOUCQIV-YBFXNURJSA-N 483.789 6.903 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(Cc4ccccc4)n3)c2C#N)C1 409385970 OZXBWGABBKWSLL-INIZCTEOSA-N 465.648 5.210 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4cccc(C)c4C)NC3=O)c3ccccc32)o1 409392115 LEULFZOURUIWOL-CFRMEGHHSA-N 485.565 5.578 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC)c2ccccc12 1531264581 BZVZQYVXEXZHEJ-IXORVSQSSA-N 465.395 5.838 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(C)(C)C)cc1 1531325444 PEUDYSMQHRMQRH-CVKSISIWSA-N 470.411 5.809 30 40 JKEB Cc1cc(C)nc(NC(=Nc2cc(Cl)ccc2C)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 1804887 QVNXLLIQKDOSHM-UHFFFAOYSA-N 477.783 6.283 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 2121059 XJACCUPVJPUKKL-UBFHDEFQSA-N 451.375 5.503 30 40 JKEB COc1ccc(/N=C2\S/C(=C/c3sccc3C)C(=O)N2CCc2c[nH]c3ccccc23)cc1 2141666 DRJYZAGYFMXVFK-YNTCVYINSA-N 473.623 6.393 30 40 JKEB Cc1ccc2sc(-c3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)cc3)nc2c1 3113026 GERVJEFLPIIOKP-FOKLQQMPSA-N 468.332 6.399 30 40 JKEB CCCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1 4460401 YKFGKWZSXYOQNT-ZXQIJLNISA-N 480.973 6.702 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 8424683 WLFSRGBJHRDROR-WHKVSDCVSA-N 473.617 7.170 30 40 JKEB C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3 8432071 LUSMJOMQITZMPI-INIZCTEOSA-N 454.661 6.275 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 8440732 MRJXLUVMCRSMFH-HSZRJFAPSA-N 457.979 5.430 30 40 JKEB CCSc1nc2ccc(NC(=O)CSc3nc(-c4cccc(OC)c4)ccc3C#N)cc2s1 8451070 DAPIKYKRTQYJOW-UHFFFAOYSA-N 492.651 6.081 30 40 JKEB Cc1cc(C)c(C#N)c(S[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n1 8648806 ZVUZTKGUQXGNGW-FQEVSTJZSA-N 475.923 6.714 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8905493 MJGCDWXPMQZVPS-NRFANRHFSA-N 471.494 5.296 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c2cc(OC)ccc21 8991773 VDRGQOWVNOCOML-RPPGKUMJSA-N 459.929 6.518 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(NC(=O)C(C)C)cc1 9288571 XUNUSCJXIOTOMW-QFIPXVFZSA-N 480.395 6.804 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 9329010 XHGMSEGKEXELGS-CJJGVWJISA-N 492.660 5.535 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c2cc(OC)ccc21 9422559 ZHJFPJVCPGOJQG-BRJLIKDPSA-N 457.457 5.644 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Br)cc2)cc1 9519980 YNXSWOAGWVNLJZ-SIBVEZHUSA-N 459.387 6.737 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2Cl)cc1OC 9546519 KQZUKMZWRVYODC-CRYYWNKWSA-N 485.971 6.123 30 40 JKEB O=C(C[C@@H]1S/C(=N\Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O)Nc1ccc(F)cc1 9850640 JAPPWHFKQITGLE-DCBAJMHUSA-N 483.515 5.133 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc3c(c2)-c2ccccc2C3)cc1 12539516 SSSBAYOFZBZVPT-OBGWFSINSA-N 468.556 7.015 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccccc2Cl)n1 13899007 FNEOWWMZLGGAHJ-UHFFFAOYSA-N 463.756 6.166 30 40 JKEB CCCc1ccc(O)c(/N=C/c2c(O)c(OCC)cc(Br)c2Br)c1 13940849 OTXCZNBCRGFFFA-UFFVCSGVSA-N 457.162 5.725 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCc1ccc(Br)cc1 14407589 MNRIVLMBHBHMJM-AFUMVMLFSA-N 482.403 6.483 30 40 JKEB O=S(=O)(/N=C(/N=C(\S)Nc1nc(-c2ccccc2)cs1)c1ccccc1)c1ccccc1 15906413 IBNURAFBGKJQJO-UHFFFAOYSA-N 478.624 5.344 30 40 JKEB C(=N/c1ccc2c(c1)Cc1cc(/N=C/c3ccc4c(c3)OCO4)ccc1-2)\c1ccc2c(c1)OCO2 18101674 XOAZLOFUQMVSOJ-WCZMLVOGSA-N 460.489 6.216 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2F)cc1 19830885 IALJCBWTJKHTMS-UZTOHYMASA-N 475.560 5.682 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2ccccc21 28182577 AMEBVVLGDYDCOI-ROTLSHHCSA-N 464.348 7.163 30 40 JKEB COc1cc(/C=C2\C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)CC[C@H]2C)cc(OC)c1OC 31894574 NISOQKGHYYAZDL-QTKSCKHSSA-N 468.546 5.204 30 40 JKEB CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CCCCC2)c1 32957968 VNISNWVUHLHIMI-UHFFFAOYSA-N 497.595 5.345 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc2ccccc2c1 33446900 GTUXWTZGWSIGSK-UCQKPKSFSA-N 492.431 7.446 30 40 JKEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1sc2ccccc2c1Cl 35526395 OEHLKOUCCSTTLP-UHFFFAOYSA-N 461.996 5.058 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1Br 59136043 AEWDEXSERYYCFQ-XYOKQWHBSA-N 495.757 5.478 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2Cl)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 59484849 WVSGINFGKGSXSZ-PRGMTJJQSA-N 453.394 6.666 30 40 JKEB CCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1 97959793 WMXRMXPHVBHUAK-UGYRVVAPSA-N 493.717 6.933 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)cc1 100856344 XEVUWLFPMZQGSY-XLNRJJMWSA-N 486.634 6.111 30 40 JKEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069897 WCEXOBBXOXXMTA-MOBKVPTQSA-N 462.343 5.114 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 102717086 NITFDUJMLRKTIE-AYWGPLOBSA-N 470.550 5.494 30 40 JKEB CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1 104329232 WCJQENWZJVBMAD-UHFFFAOYSA-N 452.661 5.931 30 40 JKEB C=CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2)c(OCC)c1 216833107 MGQPIEOARWCMOR-UHFFFAOYSA-N 472.706 5.265 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(N=Cc4cc(Br)cc(C)c4O)cc3)nc2c1 254741921 QSKGIYXYULYGAZ-HNNXBMFYSA-N 463.375 7.535 30 40 JKEB N#Cc1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 408527225 LEGOMAOWCRARMC-UHFFFAOYSA-N 476.580 5.242 30 40 JKEB Cc1ccc(C2=NN(C(=O)c3ccc(C)cc3Cl)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408564198 WDMIEHXTXFLMRO-SFHVURJKSA-N 496.810 5.729 30 40 JKEB Brc1ccc(COc2ccc(/C=N/Nc3ccccc3)cc2Br)cc1 408565794 ANVSCEUOJKKRRE-YDZHTSKRSA-N 460.169 6.237 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)S2)cc1 408754166 DSYTXWYZORCJHX-UQQQWYQISA-N 457.643 6.846 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 408771623 IEWKCFPUXDXFQR-CNEDASOKSA-N 479.827 5.829 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N\c3ccccc3I)c2C)cc1 408773234 UEHYRLAWQVSWSM-OYKKKHCWSA-N 472.326 5.626 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1 408786433 JYEJSHBPLNBJEV-BKUYFWCQSA-N 464.930 5.509 30 40 JKEB C=CCn1c(C)c(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)c2ccccc21 408815116 IIVTUQNEBUSXQT-NDENLUEZSA-N 451.935 5.379 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\c1ccc(C)cc1 408910758 HTJPGGOSFUXGFO-JBXMWWLNSA-N 492.644 7.741 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OCC(C)C 408913406 QPHHZTMTNGPAIS-KWUUABPOSA-N 486.637 6.843 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)cc2)SC(=Nc2ccccc2)N1CCc1ccccc1 408960878 PDTRBPOADFRUDV-ZCHNHGOOSA-N 453.611 6.134 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3CC)c2C)SC1=Nc1ccccc1 408961116 RDBUKLKJKWQUDQ-ZSBARMHISA-N 487.669 6.605 30 40 JKEB COc1cc(/C=N\c2ccc(C)cc2Br)ccc1OCc1ccc(C(=O)O)cc1 408965893 JNADHJZXRHQACE-MXAYSNPKSA-N 454.320 5.794 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccco4)c(-c4ccco4)s3)cc2)cc1 408977143 UOWUVYHUOCSGKF-JFLMPSFJSA-N 475.957 7.342 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc(C)c1 409030570 DVSOWNUIVMQEGL-FXMZOFOKSA-N 452.370 5.687 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/c2ccc(Oc3ccccc3)cc2)c1 409212361 QJEGJBWHWADTMZ-UXHLAJHPSA-N 470.956 7.209 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1O[C@@H](C)CC 409214311 WUGYTVVPZZLNFL-ACYAHPIESA-N 483.472 6.114 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)c1 409259005 YSZOKLFBWNAFNJ-UHFFFAOYSA-N 457.526 5.141 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(Cl)cc1 409281962 NPUPMAWMVGFNEL-UHFFFAOYSA-N 478.733 6.108 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccn1-c1ccccc1 409307703 UMOHFYLNVIEBFL-UHFFFAOYSA-N 464.912 6.136 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)ccc1OCc1ccccc1 409370305 ONUFVYABEACNQI-FDAWAROLSA-N 478.504 7.400 30 40 JKEB Cc1cc(Br)ccc1/N=C\c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1 409376512 BLWHUJOJUAFJKM-ZRGSRPPYSA-N 475.745 6.318 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC(C)C)ccc2ccccc12 1531234249 QUNMBHLAMHTNFO-JFLMPSFJSA-N 478.390 5.934 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O 1531337294 VILMOWRDFWIREW-OGLMXYFKSA-N 488.385 5.549 30 40 JKEB COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C 702683 ALJNBVUDYWDWDO-VWLOTQADSA-N 493.531 5.631 30 40 JKEB Cc1ccc(-c2c(C#N)c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc3c2CCCC3)cc1 705939 RDXTVZAKFWXNMG-UHFFFAOYSA-N 458.543 5.447 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1 1409623 FMHIQCIVOOZAKF-MYUZEXMDSA-N 458.583 6.067 30 40 JKEB Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCC4=CCCCC4)cnc32)c1 2401614 BKPOGXOLGMLHGM-OCSSWDANSA-N 462.557 5.376 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)ccc1Br 3114628 MYXUBLCVTIASPS-FOKLQQMPSA-N 456.683 6.570 30 40 JKEB COc1cc(/C=C/C(=O)O[C@@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)ccc1OCC#N 3287033 KDFTYUCPBSJGIC-UWURSXPMSA-N 490.943 5.496 30 40 JKEB COc1cccc(/C=N/N=C(\S)Nc2ccccc2)c1OCc1ccc(Br)cc1 4136688 GATVAOXCBKLBQN-ZVHZXABRSA-N 470.392 5.769 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)c(Cl)c1 4786527 XQGNXCNTKJGAAO-VYAXVDJTSA-N 492.399 5.092 30 40 JKEB CCN(CC)c1ccc(/C=C2\C(=O)/C(=C\c3ccc(N(CC)CC)cc3)[C@H]3CC[C@@H]2N3C)cc1 8398082 HXEFDMVBFPTIBQ-BWLOZZDNSA-N 457.662 5.892 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)cc(C)c3)c2C#N)cc1 8441190 QISDILHPUNARDV-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)NCc1ccccc1Cl 8451252 AWEXMVIZVBOLLR-UHFFFAOYSA-N 496.341 6.354 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8905261 SHEDXMLWTIIAAY-OAQYLSRUSA-N 462.571 5.622 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 9264355 YDYYGRJWJXUCFF-VKGTZQKMSA-N 480.520 6.096 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312747 WNMGXYKVEGMYJI-WINIVTDRSA-N 467.565 5.912 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 9350571 GLRYWDXZHCCISK-VWLOTQADSA-N 484.483 5.484 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2cc(OC)ccc21 9422421 MTZDFDKBKGOBAO-KBKYJPHKSA-N 494.374 7.172 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1OC 9549234 WPAGWERFGYBWCW-LJQANCHMSA-N 470.598 5.926 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)c2C#N)C1 9684086 FRGWLHGXKRIPLA-LBPRGKRZSA-N 455.634 5.130 30 40 JKEB C=CCc1c(C)nc(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)[nH]c1=O 9720401 GZAOSUQWKUZVGN-UHFFFAOYSA-N 462.600 5.123 30 40 JKEB C[S@@](=O)[C@@H]1CCCC[C@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 9993235 KXSNCHSJSCYGPI-WJFIMHFKSA-N 468.669 5.493 30 40 JKEB Cc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 12275843 ZNBKHRSOJZZVBX-NFFVHWSESA-N 482.525 5.246 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)nnc1-c1ccccc1 12602391 QQAKSVMMTPDDPU-UHFFFAOYSA-N 474.605 5.906 30 40 JKEB C=CCN(C(=O)Cc1c(Cl)cccc1Cl)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12800391 WAGOGZDKOVQMIJ-UHFFFAOYSA-N 481.426 5.282 30 40 JKEB C[C@H](OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)NC1(C#N)CCCCC1 13068259 ZGPXONZBLYXSGS-KRWDZBQOSA-N 479.627 5.477 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)c([N+](=O)[O-])c1 14408832 OBHMSNIGZUTSGE-FOKLQQMPSA-N 461.261 5.835 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Nc1cccc2ccccc12 16268124 BNZLOABLEITBOO-JOCHJYFZSA-N 460.364 7.755 30 40 JKEB N#Cc1c(-c2cc(Br)ccc2OCc2ccccc2)c(C#N)c2nc3ccccc3n2c1N 16480597 LGPBEAUPAHTVEX-UHFFFAOYSA-N 494.352 5.822 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 17027758 WYEZSJGZOFQIJS-SSEXGKCCSA-N 494.635 7.065 30 40 JKEB C#CCOc1ccc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1OC 18089428 PDZVCVFVCSCMMV-WPWMEQJKSA-N 450.604 5.461 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 59566812 DAQILTHBQPLHFM-MFOYZWKCSA-N 494.743 6.707 30 40 JKEB FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F 64624414 WKHMXCIUCCIPOU-UHFFFAOYSA-N 474.085 5.513 30 40 JKEB in-vitro CCOc1ccc(C(F)(F)F)cc1NC(=O)COc1c(Br)cc(C#N)cc1OCC 68768987 XBKUGKVSOJXJQW-UHFFFAOYSA-N 487.272 5.154 30 40 JKEB O=C(CO/N=C/c1ccco1)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 96513827 HANNYQPAGMIZCX-FKSLIVIPSA-N 451.573 5.576 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 98042870 CXAMLGPICYLWFM-UHFFFAOYSA-N 477.649 6.281 30 40 JKEB CCCCC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)=C1C(=O)CCCC1=O 100140325 KLHPFINJKSRNHR-UHFFFAOYSA-N 458.602 5.954 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C)cc3)sc2c1 102866706 AZUBASCVACTQHJ-MRJHHRETSA-N 460.511 5.223 30 40 JKEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)c1 102875412 CIRPDDVQNWTLGT-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB CCOC(=O)c1c(/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)sc2c1CCCC2 408605726 YPMKCIRYNPBMHZ-CCVNUDIWSA-N 471.981 6.926 30 40 JKEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc(N(C)C)cc2)ccc1O 408721367 QDUBQAJSONZCDM-DHRITJCHSA-N 465.351 5.295 30 40 JKEB COc1ccc(-c2oc(/N=C/c3c(OC)ccc4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 408727983 YYLHFAQXVXDBAT-HNSNBQBZSA-N 488.543 7.415 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/C3=C[C@H]4C(=O)c5ccccc5C(=O)[C@H]4C=C3)c2C)cc1 408744191 XHNDHTIMYLDRPZ-JDQGQBQWSA-N 464.521 5.065 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)S2)cc1 408755102 TZMYJFKNNYSFDF-HAHDFKILSA-N 459.571 5.335 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC 408759698 JXRLFMMDTWQUSH-UYRXBGFRSA-N 475.408 5.701 30 40 JKEB CC[C@@H](C)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 408779305 UWAWTVZXVOPUQR-FYHAJLKWSA-N 456.371 6.963 30 40 JKEB COc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1OCC#N 408807403 CSRUNZYDXPIOGK-UHFFFAOYSA-N 493.790 5.085 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\S[C](Nc2cc(C)ccc2OC)NC1=O 408818945 ZCKZZOPLXWTUNJ-UHFFFAOYSA-N 460.373 5.094 30 40 JKEB COc1cc(OC)c(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1Br 408876948 RGRVPPLZKSRWEY-IDUWFGFVSA-N 483.771 5.020 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1OC 408909994 VORSKTYTZHZVOU-DAPSEAIKSA-N 458.583 6.459 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N/c1ccccc1 408929953 QBKPATCFLMKOAG-QRPQPOARSA-N 462.527 5.285 30 40 JKEB COCCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N\c1ccccc1 408938091 RRRNPSSAPRMYPG-UINIZAEWSA-N 490.585 5.643 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC#N 408990186 NDSRIYZVFWSJNV-ULVCWHGLSA-N 455.539 5.796 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccccc5s4)o3)S2)cc1C 408992812 SWLBIRHYXSRWGW-UNOMPAQXSA-N 463.609 6.549 30 40 JKEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(C#N)cc1 409037413 CGNPGOLKGAASIS-VPUKRXIYSA-N 463.353 5.250 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409054378 FSEWUPNXXMMYEL-CIAFOILYSA-N 486.387 5.405 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OCC)c2)C1=O 409076359 AYFURLFLIXFQRU-HZHRSRAPSA-N 479.985 6.693 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)o1 409077079 CUAZFRRUTSAZAM-OQXJXCHTSA-N 492.962 6.135 30 40 JKEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409077920 BIJSQPZFZORAOO-MVTUMNDISA-N 474.626 6.185 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)ccc1O 409081413 PZESRLDXQQCLCW-DXRBVMPTSA-N 497.060 7.270 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)cc1 409137613 XHIATNVZXQVJLZ-MXAYSNPKSA-N 467.525 5.937 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(OCC(=O)N3CCCC3)cc2)sc2c1CCCC2 409175604 SSPMCDGJBDCMTG-RDRPBHBLSA-N 487.625 5.631 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1 409200003 GLNKKASVCVGHDM-UVHMKAGCSA-N 473.356 6.087 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1F 409212607 QWQPRDKCRSDIKR-ASCZMWPCSA-N 491.028 6.546 30 40 JKEB Cc1ccccc1NC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409284223 UPHAQRDCPQFKFW-UHFFFAOYSA-N 494.595 5.652 30 40 JKEB Cc1cc(N2CCCC2)c(C)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409292718 UVRDAMSIPKNOPO-UHFFFAOYSA-N 462.553 5.909 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC 409304845 SEHVFRJVHRNJNE-GFCCVEGCSA-N 493.199 5.326 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)SC1=S 409332937 SYARIPPHTABQMO-ZDLGFXPLSA-N 496.488 5.802 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1c(C)cc(C)cc1C 409335663 LGHLBMYOYUBDDP-JUDASZPYSA-N 478.639 6.464 30 40 JKEB CCCCCCCCNC(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 409337171 YIFALDYEFLCVOC-UHFFFAOYSA-N 466.654 7.736 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccc(Cl)cc1 409358442 UCZNQEKFYAVONM-UHFFFAOYSA-N 491.842 5.895 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O 409372728 IAACNKMIKFBIIO-RMKQXHHKSA-N 465.594 5.517 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(Sc2ccc(Cl)cc2)o1 409402202 DNPQPOMRXFPMRB-UHFFFAOYSA-N 457.942 6.343 30 40 JKEB CCCCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330150 CMQMWABPTRGWMG-YPKPFQOOSA-N 464.403 8.957 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(C)=O)cc2)o1 1531255728 KBIFHRUPTONEGB-VULFUBBASA-N 478.346 5.456 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2C)[C@H](C)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 2037874747 AUMDXUXWCUHYOV-JLZOGSKTSA-N 486.608 7.385 30 40 JKEB COc1cc(OC)c(/C=N/c2ccc(C)c(I)c2)cc1Br 1087186 ZJNITTSLPQSLEQ-DJKKODMXSA-N 460.109 5.130 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2CC)cc1 2166906 RALKVNMDWGBCFD-PSRSWHCHSA-N 483.593 6.160 30 40 JKEB O=C1[C@@H](C/C(O)=N/Cc2cccs2)N=C2c3ccccc3N=C(SCc3ccccc3Cl)N12 2967765 QVTSVVMFZZEKOK-HXUWFJFHSA-N 495.029 5.840 30 40 JKEB N#Cc1c(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)sc2c1CCCCC2 3319566 FPFFQQKTAYSFMT-SFQUDFHCSA-N 468.625 5.734 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1Br 3373644 IUSONIZTCZGQHY-UHFFFAOYSA-N 487.423 5.099 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OCC 3768830 YCGWICFLRISCAV-DEDYPNTBSA-N 460.020 6.326 30 40 JKEB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2C#N)cc1 6074126 BEDOXQDFAYKAKX-UHFFFAOYSA-N 498.007 6.874 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1nnc(-c2cc(C)c(CC)s2)o1 8728104 VUUFIVKEYYYWIF-UHFFFAOYSA-N 467.620 5.626 30 40 JKEB O=C1/C(=N/Nc2ccc(Br)cc2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21 8854968 WNWKDMLQSMIUCC-MEFGMAGPSA-N 475.371 6.151 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C 8900629 KMEDKXMWOJMEGZ-SFHVURJKSA-N 477.344 5.989 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=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 8951831 KONAXQKGWYDUTG-LNVPVZQJSA-N 482.749 7.776 30 40 JKEB biogenic COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 8981204 FPARVFJAASOQJA-NRFANRHFSA-N 460.486 5.227 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(-c2cccc(Br)c2)o1 9296703 PYERKJTVCVIXOR-WOJGMQOQSA-N 459.752 6.254 30 40 JKEB O=C1/C(=C/c2c(F)cccc2Cl)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9419236 YTAIGZRDCRNTQI-JAIQZWGSSA-N 465.285 5.516 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2ccc(F)cc2)cc1 9427605 KRFZFSDNGSZDHG-ONOMSOESSA-N 482.555 6.145 30 40 JKEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(C)c3)C(=O)N2Cc2ccc(Cl)cc2)cc1 9601077 ZKJFHDXYAYRVKT-SBGXGKRISA-N 494.016 5.818 30 40 JKEB C=CCn1c(Sc2ccc(S(=O)(=O)N(CC)c3ccccc3)cn2)nnc1C1CCCCC1 9613947 GONILXHNNQYZPA-UHFFFAOYSA-N 483.663 5.273 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)S/C(=C\c2ccc(N(C)C)cc2)C1=O 9680389 IUMDGBPOBOFJHS-WQRHYEAKSA-N 463.386 5.603 30 40 JKEB O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 12464033 ZDUGTEGSVMMHAJ-AOKXBXCXSA-N 463.990 5.543 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2OC)cc1 12652192 OHLFTUPCRKSWPZ-MHZLTWQESA-N 454.526 5.525 30 40 JKEB C=CCN1C(=O)c2ccc(C(=O)Nc3scc(-c4ccc(C)cc4C)c3C(=O)OCC)cc2C1=O 13109857 IUTSEGSKHBFZAY-UHFFFAOYSA-N 488.565 5.243 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccccc1[N+](=O)[O-] 13549746 JIXPNDFYWUSGCP-HMAPJEAMSA-N 461.499 5.074 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567197 OCHOVQDEWPUTKT-IQGLISFBSA-N 473.960 5.637 30 40 JKEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)S2)c1 13881097 NUEVLHOWZASIEI-UUYOSTAYSA-N 490.497 5.804 30 40 JKEB CCOc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2ccc(C#N)cc2)cc1 14360559 MCJJREOQXQNGQA-UHFFFAOYSA-N 476.540 5.101 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccccc1Br 16268638 LTLJFPYHPNGNMW-NHDPSOOVSA-N 458.272 5.119 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 16741613 MTIZIQGOPPLCMG-VEDVITAVSA-N 475.585 5.065 30 40 JKEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)cc1 17307581 RHUAZONFPBEAGQ-NRFANRHFSA-N 494.016 6.091 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4Cl)o3)c2C#N)C1 19928090 IPXLZWWIIDQXQW-CYBMUJFWSA-N 487.050 6.205 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)Nc1cccc2ccccc12 20503281 XXLVLGTWEHPDRA-GDLZYMKVSA-N 463.537 6.052 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br 35973797 BIBYABZCDDPSRZ-DNHRDODTSA-N 494.429 6.152 30 40 JKEB CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1/N=C(\O)CN(CC)C/C(O)=N/C(C)(C)C 82102362 AAWGZSRYGVFLTJ-UHFFFAOYSA-N 476.643 5.056 30 40 JKEB O=C(/C=C\c1ccccc1)C[C@@H](c1ccccc1)[C@@H](CC(=O)/C=C\c1ccccc1)c1ccccc1 90624677 WPCZNBIAAISDAR-NLWDWZOJSA-N 470.612 7.899 30 40 JKEB CCCCCCCCOc1ccc(-c2cn3nc(-c4ccc(CCCCC)cc4)sc3n2)cc1 98045625 RDDMWMQUILXODC-UHFFFAOYSA-N 475.702 8.597 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1)c1cccc(Cl)c1 100457266 QVPFRARKRNVXTC-BHGWPJFGSA-N 464.146 6.464 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@H](O)c1cc2c(c3ccccc13)CCCC2 100690485 MNWIGTIIASJXNM-YTTGMZPUSA-N 465.766 8.775 30 40 JKEB CCCCCCCCCCCCCCCCCCOc1cc(O)c(C(C)=O)cc1Br 100927951 RMEKWVIFURODRF-UHFFFAOYSA-N 483.531 8.998 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 101853157 SGIJRHLTOSNHRY-LJUMEUDFSA-N 498.604 6.574 30 40 JKEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102169737 OUHVLFFLVJZTRA-MOBKVPTQSA-N 491.415 5.012 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102710890 PLEGNSUZVOSZJE-CZNAVJSXSA-N 470.569 5.362 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102731500 VKLDMVOUGIVYDF-MRJHHRETSA-N 478.957 6.040 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102862285 OXVPNGMYJTVOGP-NXLSWJSLSA-N 482.605 6.529 30 40 JKEB CC1(C)[C@@H]2CC=C(/C=N\Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])[C@@H]1C2 102983113 XKAUGVZGOJEIFA-DRWKUZCKSA-N 474.970 5.439 30 40 JKEB O=C(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 169795695 NVHLNVDMJANENX-UHFFFAOYSA-N 490.134 5.482 30 40 JKEB COc1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1Cl 198083609 DACGKFRDNJATOM-FSJBWODESA-N 464.734 6.111 30 40 JKEB O=C(Nc1nccs1)[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)c1ccccc1 215720226 AOBGVWQVJJQOJU-QDCCHXAWSA-N 465.003 6.414 30 40 JKEB CCCc1nnc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n1CC 408637638 MEXXTVMSVVOBSA-UHFFFAOYSA-N 471.586 5.780 30 40 JKEB Cc1cc(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N(C)C)n3)o2)c([N+](=O)[O-])cc1C 408721088 KHTLUTXNIHNUBQ-LGJNPRDNSA-N 490.499 5.051 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S1 408869342 RCCWVUNOPQMLEG-WGARJPEWSA-N 478.577 5.770 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)cc1 408934825 DEZGZQKXPQVWKV-UUYOSTAYSA-N 495.988 5.736 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 408977792 FRBZFLUOKMWKCC-UHFFFAOYSA-N 469.972 6.809 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)S2)c1 409072552 CQMWDUWIUNWBKQ-HMAPJEAMSA-N 451.016 7.000 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S/C1=N/c1ccc(Cl)cc1 409081674 HNQYHBSOGBIYLV-ZQYDBVKLSA-N 495.019 7.318 30 40 JKEB COCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 409140729 SCBQVJCQNNJVJH-MFKUBSTISA-N 487.581 5.228 30 40 JKEB Cc1c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 409200269 HLFJDUZEBFMOKZ-JAYUVETPSA-N 476.602 5.995 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc(Cl)cc1 409216458 LHDJNMGSWQHPFG-FLSMQFACSA-N 473.038 6.407 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1I 409228965 HTKKMQSPGQWPQS-ISFSXHQYSA-N 496.345 5.453 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(I)cc2)S1 409239926 OMAYHIRZHKGFKW-OQLLNIDSSA-N 454.720 5.145 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409288618 IFPHYLYLECBXTO-UHFFFAOYSA-N 456.373 6.198 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3-c3ccc(C)c(C)c3)cc12 409292613 HMVHROBMGUYKOO-UHFFFAOYSA-N 488.547 6.108 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)Cc2ccccc21 409371211 HATADWWITYDLPC-WOJGMQOQSA-N 450.288 5.759 30 40 JKEB CCCCCCCCCCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330365 JHQSYGRMSXJIGP-VXPUYCOJSA-N 498.558 10.662 30 40 JKEB C=CCOc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531383215 ZWLPHRWKEIULON-JVWAILMASA-N 490.357 5.282 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383541 KMOSRXQQHLWCEG-AKBIMGJMSA-N 476.374 5.886 30 40 JKEB COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 707974 DNUKFLKWOCQEEK-IDISGSTGSA-N 457.570 5.543 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 1019963 YOVAPQGBWMROTD-JOCHJYFZSA-N 472.522 5.406 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2F)cc1 1414700 OVCMDQKBEAJGMC-RUZDIDTESA-N 454.501 5.436 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCC)cc1OC 1434773 XBTUAUILQNNEMP-WENCNXQZSA-N 484.596 6.472 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N 1780799 FVGRHJMGMRLGAA-ACIOBRDBSA-N 453.681 5.346 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)SC1=S 2308883 QTJXOAIXAQYMPG-WQRHYEAKSA-N 494.423 5.394 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc23)C1=O 2332925 WNJOUMOZSRBHMW-WCQPBMKCSA-N 460.559 5.772 30 40 JKEB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCc2ccc(C#N)cc2)c(C)c1 3259112 NRPGYRZDTKAUMD-UHFFFAOYSA-N 460.606 6.792 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1 6246518 YIMYGPSTVIJBPX-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)sc2c1CCCC2 6474635 UHLFKWAWOLQKIU-UHFFFAOYSA-N 461.572 5.070 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC 8438866 MBMFFXNFAAVKQV-BQDIORIJSA-N 487.021 6.326 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C(C)C)cc2)cc1 8440117 FDGHULBLGPADIZ-MHZLTWQESA-N 469.581 6.030 30 40 JKEB CCc1cccc(CC)c1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N 8445998 IOHJMVYTHXGEOP-UHFFFAOYSA-N 491.660 7.451 30 40 JKEB COc1ccc(Cn2cc(/C=N/OCc3ccc(C)cc3)c(O)c(Cc3ccc(F)cc3)c2=O)cc1 8762060 FTCVPEPFYJCFRR-WCMJOSRZSA-N 486.543 5.200 30 40 JKEB O=[N+]([O-])c1cc(/C=N/OCc2ccc(Cl)c(Cl)c2)ccc1Sc1ccc(Cl)cc1 8762121 HNDQBPAVJHZJDM-BHGWPJFGSA-N 467.761 7.257 30 40 JKEB CN(C)c1ccc(/C=N/c2ccc3cc4ccc(/N=C/c5ccc(N(C)C)cc5)cc4nc3c2)cc1 8873632 AFQUNPGCFRXCEC-YMQWWVFYSA-N 471.608 7.021 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9243488 AINARQNJEZXNIP-NYHFZMIOSA-N 460.555 5.373 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl 9311594 OXDGJMIDQHWOQO-FSJBWODESA-N 499.419 6.781 30 40 JKEB N#Cc1ccccc1COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O 9633607 USHFRUXCCRDGCK-UHFFFAOYSA-N 491.469 5.011 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)n(C2CCCCC2)c1C 9746013 KTGGPHJRDCQJTH-UHFFFAOYSA-N 492.624 5.945 30 40 JKEB C=CCOc1cccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 11120471 AOUUKNKOZPWNGF-UHFFFAOYSA-N 462.571 5.189 30 40 JKEB Cc1ccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2)cc1 13285781 ALJMHNLCUAKYRQ-NPGCFZLRSA-N 464.015 6.827 30 40 JKEB N#CC1(C#N)[C@@H](c2ccc(F)cc2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@@H]21 13362080 GYZOJDQCAQTYHY-BITVEADBSA-N 477.583 6.138 30 40 JKEB C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c4cc(OC)ccc34)c(C)c2cc1Cl 13625658 ZXZGPUQHMHKKDJ-UHFFFAOYSA-N 494.975 5.101 30 40 JKEB O=C(COc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)OCc1ccccc1 13656326 WGNXNWITZAQSHV-UUYOSTAYSA-N 465.299 5.188 30 40 JKEB Cc1nn(Cc2ccccc2)c2c1[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)O2 18196838 BAAOHNPKLZNMPV-LJAQVGFWSA-N 476.576 6.350 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 20230140 CCGDWJFIBUKTKJ-AREMUKBSSA-N 488.584 5.087 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccc(Cl)cc1 23553314 IEVVAPTVTNFZJF-UHFFFAOYSA-N 471.995 5.134 30 40 JKEB Cc1cccc(-c2nnc([C@H](C)OC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)o2)c1 26462328 FLWSNMDPZWRGHM-SFHVURJKSA-N 498.564 5.566 30 40 JKEB C(=N/c1ccccc1/N=C/c1ccc(OC[C@H]2CCCO2)cc1)\c1ccc(OC[C@@H]2CCCO2)cc1 32925531 VNSOJUNJMBLWQP-SOOXXIQNSA-N 484.596 6.303 30 40 JKEB C[C@H](Nc1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N)c1ccccc1 33324453 TUCNOVLZTCIAKV-HNNXBMFYSA-N 464.319 6.321 30 40 JKEB NC(=O)Cn1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c2ccccc21 33535950 SZRDWQCDGMOZFD-YPRVEJFFSA-N 464.635 5.064 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(F)c3)o2)S/C(=N\C2CCCCC2)N1C1CCCCC1 33680221 JQNFDPDHHHOGKQ-NMRWETQTSA-N 452.595 7.023 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccccc1 34689988 PMTGLERGDBIIRI-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(OC)cc3)sc2c1 102695034 BQEMCPDHAPKXAT-AYWGPLOBSA-N 470.550 5.494 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1F 102732907 HLJSZJYMNKWNAU-CJJGVWJISA-N 489.543 5.171 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1 102931320 LTGQCZWZQGBYNV-GOBJLOIFSA-N 486.377 5.379 30 40 JKEB CC1=CC(C)(C)N(C)c2ccc(/C=C3\S/C(=N/c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21 223471621 PQWAJYIIULAMRF-HQKGYENSSA-N 488.657 5.389 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccco4)n[nH]3)c2C#N)C1 408581171 HBAPNNCSZPPCPS-CYBMUJFWSA-N 455.609 5.270 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(I)cc3)c2C)cc1 408743414 TUWUEASDKKBWBI-YDZHTSKRSA-N 458.299 5.236 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S1 408855773 DMZWWEFVLDZACB-YSMPRRRNSA-N 485.584 6.346 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OC(C)C 408862897 JDWWVKBQKOUCCX-ZCWHPZOZSA-N 464.631 6.665 30 40 JKEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1OCC 408884152 SWDWAKGHUFCTKP-UHFFFAOYSA-N 484.577 5.398 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCc1ccc(Br)cc1 408886629 KVSDPOLIWQMHPB-HMAPJEAMSA-N 495.398 5.928 30 40 JKEB CCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)S/C1=N\c1cc(C)ccc1C 408907036 GAWGMJZARSNELM-LPHQESTNSA-N 459.365 5.419 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc(OC)c1OC 408914821 WHJVRNZOGVLGNA-BVGVAWRYSA-N 466.603 5.958 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Br)c1 408937395 JDADASGUGUNMBF-MSXFZWOLSA-N 499.321 5.907 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccccc4Br)c3C)S2)cc1 408959915 AILBBWSUJZVUFX-FYJGNVAPSA-N 466.404 6.057 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1ccccc1OCc1ccc(Cl)cc1Cl 408966122 MWYWBJUOKKXYRL-SRZZPIQSSA-N 473.356 6.603 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccccc5s4)o3)S2)cc1 408989481 HVUAFTOBEWTPJK-PDGQHHTCSA-N 465.581 5.941 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4cccc5cccnc45)o3)S2)cc1C 408991713 OYKPDGDZSWYGSG-STZFKDTASA-N 457.580 6.487 30 40 JKEB COc1cccc(/C=C2/SC(=Nc3ccccc3)NC2=O)c1OCc1ccc(Cl)cc1 409081300 NMCZEEZOLVZOHP-KGENOOAVSA-N 450.947 5.819 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccc(Cl)cc1 409087965 DEUMBXQNVFNVSC-JXQPYYAVSA-N 451.375 6.025 30 40 JKEB C=CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2 409089589 JDOAONPJGVMFHK-QYJXRTEHSA-N 472.654 7.467 30 40 JKEB CCOc1c(Cl)cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC 409092225 UCPCVUSQDNBGNM-ZQUZUHTASA-N 493.028 6.420 30 40 JKEB CCN(CC)c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 409095218 ABRILCRHOQPBBQ-RGVLZGJSSA-N 473.152 5.356 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O 409097423 MNLOAUHFVHUWQN-WOJGMQOQSA-N 475.320 5.159 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 409097484 IRCRHGPCLXWXSV-LICLKQGHSA-N 464.326 5.493 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Br)c1 409105800 OUWUZBVRNPTWNB-NSKAYECMSA-N 495.255 5.796 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1NC(=O)c1ccccc1 409200672 JOBRRANBDRGBGJ-ZCTHSVRISA-N 451.614 6.707 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1 409209203 GLRQNKFBJSETNI-WYMPLXKRSA-N 470.761 6.174 30 40 JKEB CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409276484 RTPYIIPNANUXDU-KRWDZBQOSA-N 481.980 5.310 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(CC)c3ccccc23)cc1C(C)C 409292633 FHCVUUCGWLZXAX-UHFFFAOYSA-N 492.623 6.751 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2)o1 409312840 NVNFCCNZHCUBSC-UHFFFAOYSA-N 494.345 5.342 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(O)cc2)c1C 409334120 RYERJODCCRQNMK-HNNXBMFYSA-N 493.405 5.668 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1 409336207 QWOHWHUSFDGXID-OAHLLOKOSA-N 475.346 5.686 30 40 JKEB Cc1ccc(COc2ccc(-n3c(C)cc(C=Nn4c(O)nc5ccccc5c4=O)c3C)cc2)cc1 409361576 SMJZQBIWVGISIP-UHFFFAOYSA-N 478.552 5.279 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409402365 DZGQZRJZRYWEKB-UHFFFAOYSA-N 476.536 5.140 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OC 1531244972 FPRDEKRVVOEIIT-MOSLJXCSSA-N 493.745 5.125 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccccc3)sc2c1 703122 CJTCDVQWFUSPHO-DEOSSOPVSA-N 480.545 6.442 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1Br 1077213 LRLFNDUUWCQSOU-MYYSRTQBSA-N 481.415 6.499 30 40 JKEB C/C=C/C=N/N(c1nnc(-c2ccccc2)c(-c2ccccc2)n1)S(=O)(=O)c1ccc(C)cc1 1626359 HXOVZCHMWNKXFV-HOIMMBIJSA-N 469.570 5.271 30 40 JKEB N#CC(C#N)=c1cc2c(c3ccccc13)=N[C@]13CCCC[C@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23 2271905 SOSSTXKLKWXPIT-CRBXJKDESA-N 490.610 6.202 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1ccc(Cl)cc1Cl 3063973 FXUXJOABLHDRGL-OOAXWGSJSA-N 494.161 6.408 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(CC(C)(C)CC2=O)N1 3098427 ZBOITZHFSQSLEK-HHHXNRCGSA-N 451.566 6.187 30 40 JKEB COc1ccc(CN/C(S)=C(/C(=O)c2cc(C)n(Cc3cccs3)c2C)[n+]2ccccc2)cc1 3305181 ODENRMRUANYJMD-UHFFFAOYSA-O 490.674 5.239 30 40 JKEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C 3324789 RZCQBYHEWGAITG-KBXCAEBGSA-N 482.635 5.076 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 3639422 NDUAOCKIQJDTAE-MWTRTKDXSA-N 457.617 5.059 30 40 JKEB CCCCCCCCCCCC(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2 8445948 ZUDUPSGUKCFOLW-UHFFFAOYSA-N 451.680 7.037 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCc1cccc2ccccc12 9193486 BHVCFIQAJOFWQT-OGLMXYFKSA-N 453.567 6.873 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9241665 USZUFPMAJVORCU-HSZRJFAPSA-N 488.540 5.844 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9354479 SQJFVPKAXPOZGM-XHCCPWGMSA-N 481.548 5.353 30 40 JKEB Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nnc2-c2ccccc2)cc1C 9403105 XFZGTOATULJVRX-UHFFFAOYSA-N 484.541 5.062 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 9507741 WQAMNNFHJKDFHR-UHFFFAOYSA-N 451.964 5.252 30 40 JKEB O=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccc(OC(F)F)cc2OC(F)F)c1Cl 13343887 GEDDOLAQZQXCDK-QFSHWATDSA-N 476.597 5.389 30 40 JKEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@@]12C[C@@H]1CCCC[C@]1(O)O[C@@H]2c1ccc([N+](=O)[O-])cc1 13596448 RQSSZUNRONENJF-NKNSOGTNSA-N 478.501 5.276 30 40 JKEB Cc1ccc(C2=C/C(=N\Nc3nc(-c4ccccc4)c4ccccc4n3)C[C@@H](c3ccc(C)cc3)C2)cc1 13688433 CVCLYVSZIYGEAO-OPFNSFCMSA-N 494.642 8.343 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCc2ccccc2)cc1 16734239 YSESOSVZWJAQBO-RUZDIDTESA-N 490.625 5.247 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c(C)c1 21722032 PWUONEMRVVECJG-MHZLTWQESA-N 457.599 5.984 30 40 JKEB Cc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)c1 21722237 OGUTZZGKNCAJIK-AREMUKBSSA-N 471.626 7.213 30 40 JKEB CCN(CC)c1nc2c3c(nc4c(c3c1C#N)C[C@H](c1ccccc1)O4)NC1(CCCCC1)N2 25703050 WVRTYFHLYZCUKN-HXUWFJFHSA-N 454.578 5.522 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(OCC)cc1 28615445 WWGPQYNFHXNVCZ-SLJQUXCSSA-N 483.659 6.258 30 40 JKEB CCC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 31892864 WZMLRHOGDCCBTN-BVCNIUJDSA-N 474.424 5.400 30 40 JKEB COc1ccc(-c2nc(/N=C/c3cc(OC)ccc3OC)sc2-c2ccc([N+](=O)[O-])cc2)cc1 59463765 QUKGCZMKXOLDQW-CVKSISIWSA-N 475.526 6.162 30 40 JKEB CCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C(C)(C)CC)C2 97944989 ZPPRJIYDCFBKRH-FQEVSTJZSA-N 463.728 7.935 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 97952616 RLCGFGLESMXZQU-NHKHRBQYSA-N 498.623 6.477 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccccc4C)c3C)C(=O)N=C2S1 97964952 PKIUNQFWLOBTQE-FWMAWXJYSA-N 461.635 6.382 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1/N=C/c1ccc(Cl)cc1 100399177 HZFLOIQMVBGDEG-KEIPNQJHSA-N 471.991 8.146 30 40 JKEB CCCCCCCCCCCCCCSC(=S)N(CCC(=O)OC)CCC(=O)OC 100927961 DQQSJQYKHUPRNE-UHFFFAOYSA-N 461.734 6.134 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3CC)C2=O)cc1OC 101011256 RNKNGGKHRAWSGO-PLRJNAJWSA-N 483.699 7.403 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccccc4Cl)c3C)C(=O)N=C2S1 101202820 FVCXNIOOYBTHRJ-PUHVNPJNSA-N 482.053 6.727 30 40 JKEB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ncc(C(F)(F)F)cc1Cl 102190935 AXOXQVKEFUQJEN-UHFFFAOYSA-N 494.697 5.587 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102509055 QAYZEYAIHGWCBP-MOBKVPTQSA-N 488.565 5.822 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 102873391 WZHBUVXTXIVKAZ-AYWGPLOBSA-N 488.540 5.769 30 40 JKEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102891531 VNWUOLBHFDUFTF-AYWGPLOBSA-N 496.346 5.387 30 40 JKEB FC(F)(F)c1cccc(/C=N/n2c(-c3cc4ccccc4o3)cs/c2=N/c2ccc(Cl)cc2)c1 103371587 FPMPIMDVJKUNFS-ITAPNGCNSA-N 497.929 7.750 30 40 JKEB CCOC(=O)C(C(=O)OCC)=C1SC(=N/c2ccccc2)/C(=N/c2ccccc2)N1c1ccccc1 104311424 DSIXTMBNWMGAHV-ZTKLTGDLSA-N 499.592 6.038 30 40 JKEB C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 105364109 IDKGHWGKWDZODC-KAXXXQSHSA-N 451.695 8.929 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118933644 PDESBZHGZFQUNA-MFSILDPMSA-N 498.792 8.555 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408530206 LHDWQINDULXHHB-XKZIYDEJSA-N 495.944 5.727 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(I)c1OCc1ccccc1 408691483 AJQPVJIPBBCMCT-JLHYYAGUSA-N 484.333 6.083 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OC(C)C 408894762 FSOLFWIHVWWNOO-UHFFFAOYSA-N 475.379 5.763 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC 408910632 XJYATVSVMYSKMQ-POBNXCQLSA-N 489.553 5.977 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408945428 WLLXKGUGWOIQRD-KYSPAWQRSA-N 470.616 8.290 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408954487 XDAWIPMHGSHQID-UKWGHVSLSA-N 486.380 5.991 30 40 JKEB COc1ccc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc1Br 408980788 XLSUPZVGOHNEPX-AFUMVMLFSA-N 455.421 7.380 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O 408987777 XYIRAPGLTYPXLU-MFKUBSTISA-N 474.988 6.242 30 40 JKEB Cc1ccc2c(c1)c(/C=N\Nc1c(F)c(F)c(F)c(F)c1F)c(C)n2Cc1ccccc1Cl 409038656 PXSSCBAZWVGDOM-NNOOIMGWSA-N 477.864 7.101 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc(O)c3)c2C(=O)Nc2ccc(Cl)cc2)C1 409081534 PVUOLGRVGMTOCM-PYWPZVNCSA-N 467.034 7.261 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc2ccccc2c1 409084333 BGGKWZWCXUAGFP-AMVVHIIESA-N 451.448 6.287 30 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CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409282905 HUSNJTUCJMMWPM-SFHVURJKSA-N 481.508 5.022 30 40 JKEB Cc1c(Cl)cccc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)o1 409337822 WSBKPUYODBJEDE-UHFFFAOYSA-N 464.989 7.309 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409358193 DDFZXNKSIOMYKK-UHFFFAOYSA-N 456.612 5.384 30 40 JKEB O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)Nc1ccccc1F 1531384198 WKZRFYWHSWRZOX-FDAWAROLSA-N 492.510 5.102 30 40 JKEB C=C1CCC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](CC(C)C)[C@@H]2C[C@@H]2[C@H]1CC2(C)C 1772591469 XEPJVCRIJFXJPV-VITYZFHUSA-N 454.695 7.305 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(C(=O)O)cc1 2037879613 HHODKIMLENFKDE-ASDGIDEWSA-N 467.392 7.870 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccn1-c1ccc([N+](=O)[O-])cc1 828267 RTZVZHXQYWMCCS-NDEPHWFRSA-N 463.537 6.848 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 856596 KTWFTMYZABQFJW-KWMCUTETSA-N 486.568 5.701 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1Cl)C(=O)C[C@@H]2c1cccnc1 1440857 GFDSTBDXBOHDKR-OAHLLOKOSA-N 459.771 5.661 30 40 JKEB COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 1440979 UMVSBYDVSPCHRZ-HZYJKNPPSA-N 469.563 5.056 30 40 JKEB COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 1456575 LYYKDMOZZHNVBS-NSYGIPOTSA-N 479.598 5.310 30 40 JKEB CCCCCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 1775580 DVCDSFAXATWTOZ-UHFFFAOYSA-N 490.673 6.728 30 40 JKEB O=C(Nc1cc(/N=C/c2c(O)ccc3ccccc23)c(Cl)cc1Cl)c1ccc(Cl)cc1 2067232 MQKQBVOVIKNEFL-XODNFHPESA-N 469.755 7.509 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC=C)C2=O)c(C)c1 2196026 XBKRPQSACWNLQH-KQWNVCNZSA-N 473.623 5.800 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3[N+](=O)[O-])c2C#N)cc1 6157132 BDMIVNFPCZGRCB-UHFFFAOYSA-N 496.548 5.935 30 40 JKEB CCCCCCOc1ccc(/C(CCC/C(=N\O)c2ccc(OCCCCCC)cc2)=N\O)cc1 6471951 XBKWCUGGYSPRAN-OAZKENCHSA-N 482.665 7.832 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1 8444421 MLLHNAXTYKLNBH-WBBHLRKXSA-N 464.609 7.168 30 40 JKEB O=C1C[C@@H](c2c(F)cccc2Cl)CC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2 8781721 REORVZHIQLLKGH-MQNRADLISA-N 453.344 7.112 30 40 JKEB C=C(C)Cc1c(O[C@@H](C)C(C)=O)ccc2c1c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13 8792492 HQGWNOCPPIELMY-INIZCTEOSA-N 470.525 5.084 30 40 JKEB biogenic CCCC/N=C1\S/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1CCCC 8821661 RAJUKNZUJUZLBI-LSDFYIEESA-N 457.039 6.792 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1[C@H]1COc2ccccc2O1 8896711 GOFQLFULRMLLEZ-RPBOFIJWSA-N 498.608 5.757 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 8905089 OGBKODDIZYRTFQ-LJQANCHMSA-N 454.935 5.205 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9008598 BEAQVFBPLAAMCD-NRFANRHFSA-N 482.414 5.705 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c1 9158175 CTHJGERSZGPTTO-MTJSOVHGSA-N 451.272 5.293 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 9272143 PEFIGPNYQNNNBF-JOCHJYFZSA-N 462.343 5.536 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9275637 BOPLYGNYCRUCLQ-QHCPKHFHSA-N 490.625 6.239 30 40 JKEB C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(C)c2cc1Cl 9409938 JPDKRDDUJLOSJB-UHFFFAOYSA-N 494.975 5.101 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O)c1ccccc1 11869183 PPJPEIKHGDMJLV-GCPBHNERSA-N 490.508 5.012 30 40 JKEB biogenic Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1 12311824 XOOJRZFDVYIMAZ-DPCVLPDWSA-N 488.686 5.561 30 40 JKEB CC(C)c1nc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(C#N)c2c1COC(C)(C)C2 12321180 RNCMBYBNJZWGFL-UHFFFAOYSA-N 469.585 5.213 30 40 JKEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)ccc1OCc1ccccc1 18196831 GFYIQDCGZHFTRZ-MHZLTWQESA-N 455.510 5.567 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1cccs1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18198551 FECYZOVSEGJATI-MYYSRTQBSA-N 487.606 5.960 30 40 JKEB COc1ccc(NC(=O)c2ccc(N/N=C/c3c(O)ccc4ccccc34)c([N+](=O)[O-])c2)cc1 20249399 ZUIVCDJMYAVMEU-CVKSISIWSA-N 456.458 5.161 30 40 JKEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1c(OCc2ccccc2Cl)ccc2ccccc12 20533942 YUSWIAIJBQFLIY-HAHDFKILSA-N 474.343 7.070 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(Br)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984362 LNAWZCNWPVTTRY-UHFFFAOYSA-N 472.335 5.546 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F 35164596 CCDBNCDPGHEJJV-AREMUKBSSA-N 496.623 5.705 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1C 35418879 FYTQRGQGWMCXRD-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB CCCOc1c(Br)cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OCC 59484491 VNCFPNNLNKXUNI-VULFUBBASA-N 481.346 5.420 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cc(Br)c(N3CCCC3)o2)S1 59678681 CWOUGLABHSYSDU-YBEGLDIGSA-N 466.788 5.496 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccccc1 83293223 WQSZHXBUCFAXMM-QQXSKIMKSA-N 472.610 6.041 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3OC)NCC)C2=O)cc1 96026165 CQVDCPOBGKBTEJ-QHCPKHFHSA-N 483.634 5.317 30 40 JKEB C=CCS[C@]1(Br)NC(C)(C)C[C@]2(C[C@@H](c3ccccc3)Oc3cc(O)ccc32)N1 96834722 LBLNKOBDGQOXLL-ACIOBRDBSA-N 475.452 5.398 30 40 JKEB CCc1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)O)o1 98086823 UHLPDYNGLQAPGT-ZDLGFXPLSA-N 486.347 5.063 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102502455 MOOHCOVKBZLQSF-ZHHPLPSFSA-N 472.541 6.185 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102540874 HOAMPDNUGLTPGQ-PGVNHDJNSA-N 460.511 5.141 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102878044 NCJWQXWGLYPQIY-COUQNMRISA-N 488.996 6.501 30 40 JKEB CCCCCCCCCc1nc(CCCCCCCCC)nc(CCCCCCCCC)n1 104049958 FFJWZOAZOFYZLK-UHFFFAOYSA-N 459.807 9.751 30 40 JKEB Cc1cccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)c(F)c4)c3C)S2)c1C 111426817 QTAPAPDVDHFQSF-SSDVNMTOSA-N 453.970 6.395 30 40 JKEB O=C(/C=C/C=C/c1ccccc1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 196550409 WCMYEHBDQFVYLU-HPIZBCMHSA-N 456.339 6.410 30 40 JKEB C=CCOC(=O)c1cc(I)c(OCc2cccc3ccccc23)c(OC)c1 226325054 LFHAHVVHPSENJL-UHFFFAOYSA-N 474.294 5.375 30 40 JKEB CCCCOc1ccc(/C=N/c2nc(-c3ccc(CC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408722429 IVIIENCUIIIROR-VUTHCHCSSA-N 485.609 7.877 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 408722674 VSPPZSLEJIZDMM-SVTQWHLGSA-N 499.526 5.548 30 40 JKEB COc1cc(/C=N/c2ccccc2C(F)(F)F)ccc1OC(=O)c1sc2ccccc2c1Cl 408734219 HBUMYVVPIPLWQB-VFLNYLIXSA-N 489.902 7.552 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3)c2-c2ccccc2)cc1 408743023 YPANNTMZJPNFFV-GZZLJNBRSA-N 470.572 7.739 30 40 JKEB COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(Cl)c(Cl)c2)NC1=O 408748335 CARDLLWHEBLRFS-VIZOYTHASA-N 458.164 5.656 30 40 JKEB Cc1cccc2c(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c(-c3ccccc3)[nH]c12 408848017 XSGYJHORRQVOBK-MZFJOGFUSA-N 489.644 8.087 30 40 JKEB CCCCOc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)c2ccccc12 408866003 FFKQNOJVCDTQBC-UCQKPKSFSA-N 466.990 6.572 30 40 JKEB CCOC(=O)c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1 408909479 DBPWSSUCNBQMEL-LYAUUULDSA-N 470.594 6.018 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408936065 JVTVMNAYXKPNIQ-IILQSECHSA-N 466.625 7.760 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1O 408937675 JJCUGLOBQSBTSO-BHCKABGOSA-N 475.386 6.740 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 408962143 QHLMIXKZUSOALK-MFKUBSTISA-N 488.971 7.103 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O 409002738 PODPVKSXOONKLW-ULJHMMPZSA-N 471.578 6.118 30 40 JKEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(Br)c(Cl)c2)N(C)C1=O 409012299 QFOIGODREKYQGL-DSEZMCGYSA-N 487.806 6.498 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCc1cccc2ccccc12 409019338 ISFKZMYFHMFIHL-OJWZXOLNSA-N 487.621 6.991 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1ccc(N(C)C)cc1 409022950 ITOTVDNRAIJFOT-ZCTHSVRISA-N 496.680 7.103 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409079961 CNQGDICMOOJAEV-UKVYPSSKSA-N 487.713 7.748 30 40 JKEB C=CCc1cc(CNc2cc(C)ccc2C)cc(OC)c1OCc1ccc(Br)cc1 409111988 JKQBBVJFPMPJKY-UHFFFAOYSA-N 466.419 6.994 30 40 JKEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3c(OCc4ccccc4F)ccc4ccccc34)n2)c1 409181911 GQTYYCZICUAEPU-WKULSOCRSA-N 498.539 7.036 30 40 JKEB CCOc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1 409202747 RXOZMFJIDVCEKP-YDZHTSKRSA-N 486.278 6.207 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3ccc(Br)c(Cl)c3)o2)c(Br)c1 409251047 OAVGUJKHPBBVMN-LSHDLFTRSA-N 453.561 7.184 30 40 JKEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)C 409284677 MCHNWVVTPNCYCG-UHFFFAOYSA-N 492.801 5.614 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccccc1[N+](=O)[O-] 409289733 OQYRGAMXVWMJRH-UHFFFAOYSA-N 489.285 5.363 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409357631 AYDFDOCNTWGXCZ-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c([N+](=O)[O-])c1 1531275182 CDSVTKKEXHTBDC-QQUGTJAQSA-N 493.745 5.125 30 40 JKEB C[C@@H]1CCc2nc(SCC(=O)NCc3ccccc3Cl)c(C#N)c(C(F)(F)F)c2C1 663971 LAHLECHNWQJWOE-GFCCVEGCSA-N 453.917 5.159 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 728604 OWDCJOHRNPHDFL-DWACAAAGSA-N 471.597 5.933 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(Cl)c1O 1434778 ILODJTKBLCGTOI-CLYVBNDRSA-N 474.988 6.732 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)c(Cl)c1)C(=O)[C@]2(NC(=O)C(C)(C)C)C(F)(F)F 2233882 RCSIOHGUXUDJBV-NRFANRHFSA-N 491.337 5.447 30 40 JKEB N#Cc1c(NC(NC(=O)CCc2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2359517 SAYGFWFCQAVKBQ-UHFFFAOYSA-N 475.458 5.480 30 40 JKEB Cc1cccc(/C=N/n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 2371523 YAIBZVSCHOTENI-NJLKOBJSSA-N 476.584 5.108 30 40 JKEB 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 4430007 QGWDYPREORDRIT-DSIOGZMYSA-N 468.678 6.621 30 40 JKEB biogenic,in-vitro CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccco3)CC2=O)N1 6443286 OTXBAJSCQCHBPF-NSYGIPOTSA-N 473.960 5.637 30 40 JKEB COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1OC(=O)c1ccc(C)cc1 8399519 JJLOGBRKHFIZCY-HMAPJEAMSA-N 478.957 5.768 30 40 JKEB CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)ccc21 8779877 GRUSXSPAVBLOMM-LJAQVGFWSA-N 496.651 6.904 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1OCC 9195383 JGYABTGXBCPODE-LSHDLFTRSA-N 493.172 5.519 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC)C2=O)c(C)c1 9360428 VMRNDFQTRYFRIU-KQWNVCNZSA-N 475.639 6.024 30 40 JKEB CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 9428692 GIGJBXKRJXNQAI-MLIREZTKSA-N 467.488 5.605 30 40 JKEB CCCCNC1=C(C(NC(=O)C2CCCCC2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 12420164 ZCSKVLSKTCTBTM-UHFFFAOYSA-N 470.498 5.579 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/C=C/c2ccccc2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12530187 QIKBPPOMGPDCFW-SKRBABGKSA-N 456.911 5.160 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)c1 13568650 VPUMJIVLZSZTSD-XRHLQHRESA-N 456.542 5.692 30 40 JKEB Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)O2 18196998 PMANJMSGQZFXEO-HSZRJFAPSA-N 467.396 6.714 30 40 JKEB CCCCCOC(=O)C1=CNC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 19806065 YQGGRTXSBQDWQO-HHHXNRCGSA-N 475.585 5.585 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 20196512 YFXUUVHCRUPXBA-RWPZCVJISA-N 499.951 5.367 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccc3ccccc13)n1nc(C(F)(F)F)nc1N2 22529365 PGNGSBGQJJYYRP-QKKBWIMNSA-N 450.420 5.459 30 40 JKEB Clc1ccc(-c2csc(N/N=C\c3cccc(OCc4ccccc4)c3)n2)c(Cl)c1 31854542 KXKQIROZHGCKBF-ZMFRSBBQSA-N 454.382 7.142 30 40 JKEB CC(C)CN(CC(C)C)c1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1[N+](=O)[O-] 59489961 BEEHCMZXGMZJAN-LGJNPRDNSA-N 466.611 5.479 30 40 JKEB Brc1ccc(-c2csc(N/N=C/c3ccccc3OCc3ccccc3)n2)cc1 59516391 QCWLSXKULGAACX-AFUMVMLFSA-N 464.388 6.598 30 40 JKEB CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C#N)cc1 71973211 XIEVZYAEXURSHX-UHFFFAOYSA-N 495.630 7.438 30 40 JKEB in-vitro COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102538140 JVTFDVBBSDXNBK-HOGKFDNTSA-N 490.968 5.893 30 40 JKEB FC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103526425 WGPNTMVDRLEOIJ-UHFFFAOYSA-N 466.106 6.703 30 40 JKEB O=[N+]([O-])c1c(/C=N\c2ccccc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 104291438 ORUOUIJHFYPWFD-ZRGSRPPYSA-N 456.410 5.730 30 40 JKEB FC(F)(F)C(F)(F)/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 219052598 OEBKCCWRUFDDOM-UPHRSURJSA-N 464.090 6.479 30 40 JKEB Cc1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1C 408586381 BPBASHHXLAWWKT-LKGWIEHISA-N 485.587 5.629 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)c1 408589071 CVVMRJLSLFLVNS-BHGWPJFGSA-N 476.272 5.940 30 40 JKEB O=C1NC(=Nc2cc(Cl)ccc2Cl)S/C1=C/c1ccccc1OCc1ccccc1 408749424 OLKUDMCTIGCMON-CIAFOILYSA-N 455.366 6.464 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408772649 QBZYQDCLMCNQDK-QFXXMJIKSA-N 487.419 5.022 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc2ccccc2c1 408816198 JCVGOIDNSYYJRR-HMAPJEAMSA-N 494.410 6.576 30 40 JKEB Cc1cc(C)c(COc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4C)NC3=O)cc2)c(C)c1 408868619 NDKNGDXZLGFMRL-QFEZKATASA-N 477.029 7.044 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c2ccccc12 408913205 SAWSOINOZYDZKL-GFYHBDFCSA-N 464.590 6.695 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OC)c(Br)c2)C(=O)N1C1CCCCC1 408915337 XQHBTNOEIHOPPJ-YWQSIKCOSA-N 499.474 6.957 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1 408959891 HMVIEXCJVVNXNG-MTJSOVHGSA-N 464.930 5.509 30 40 JKEB Cc1c(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c2ccccc2n1Cc1ccccc1C#N 408962128 QEBCTTJVOHJCQX-AFUMVMLFSA-N 466.541 5.900 30 40 JKEB CCOc1c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cccc1OC 408969975 YDLBWPKUUHBKJO-MTDXEUNCSA-N 462.615 6.817 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O 409008368 XLZWNMLUBLGANF-STZFKDTASA-N 493.968 5.770 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc1OC 409009878 CFXHSZVINWNKEF-UYMBLXCVSA-N 467.772 5.354 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(CC)C2=O)cc1Cl 409020956 WETPWAWJVIGPHS-BPSLQWFYSA-N 458.967 5.839 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(CC)C2=O)cc1Cl 409020957 WETPWAWJVIGPHS-CYQOMDHGSA-N 458.967 5.839 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409070419 ZGIOPUWYKVPMGR-PCLIKHOPSA-N 466.515 5.159 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=C3\C(=O)ON=C3c3ccccc3)cc2Cl)cc1 409087221 HFPSPUHPMSEJSL-WQRHYEAKSA-N 488.348 5.414 30 40 JKEB Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409098235 KRQIEYNRFPZOPV-SRZZPIQSSA-N 476.989 5.657 30 40 JKEB O=C1CN(Cc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)N1/N=C/c1ccc(Cl)cc1Cl 409185542 MHDRDGVSEHHAEF-QWMPUUBNSA-N 493.221 6.677 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(c2ccc(Cl)cc2)C1=O 409192823 BYHOGAIXPROLRI-CVKSISIWSA-N 496.975 7.185 30 40 JKEB CCN1C(=O)/C(=C\c2cccn2-c2cccc(Br)c2)S/C1=N/c1ccc(OC)cc1 409221219 MULXWSIHMVGHNI-DIRPYQRSSA-N 482.403 5.872 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409296165 HIXFOZYGGWHETF-UHFFFAOYSA-N 485.927 5.919 30 40 JKEB N#CCOc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1 409298774 XPQJEKQYKXYJAY-UHFFFAOYSA-N 499.324 5.357 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(OC)cc1 409301784 GGRNBPZTZBIJIZ-MRXNPFEDSA-N 479.378 5.354 30 40 JKEB COC(=O)c1ccc(-c2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)cc1 409305144 LXCFJYFFFLOPPX-UHFFFAOYSA-N 489.487 5.739 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409357643 BEHRVXDSJKBONT-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB O=C(O)c1ccc(COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 409404325 PGRGRPUYZKXBIJ-UHFFFAOYSA-N 475.504 5.223 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 409406969 RVTHIOXGGCQORO-UHFFFAOYSA-N 491.547 6.163 30 40 JKEB CC[C@@H](C)Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531092006 HBDRGRIBWIDKMC-YKVGDQEKSA-N 499.453 5.582 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)CC 1531382751 KDYCDADDRVXVIB-SVMUSQEWSA-N 475.976 6.175 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C)o3)sc2c1 1450574 WHYYHYDNVVKAGA-QFIPXVFZSA-N 474.538 5.552 30 40 JKEB C(=N/c1ccc(-c2ccc(/N=C/c3ccccn3)c3ccccc23)c2ccccc12)\c1ccccn1 2274173 KEYOVIBSEOISFW-JTOYJDTJSA-N 462.556 7.951 30 40 JKEB Cc1c(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C 3180918 LZKIGZMKURMXQD-STBIYBPSSA-N 451.505 5.227 30 40 JKEB Brc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3)c2-c2ccccc2)cc1 3668111 ZFLNPRTVRVSTKH-NJZRLIGZSA-N 477.405 8.324 30 40 JKEB CCOC(=O)/C(=N\c1ccc(-c2ccc(/N=C(\C(=O)OCC)C(F)(F)F)cc2)cc1)C(F)(F)F 4470617 XGGPBDUHXRYYDM-YAGSLNJISA-N 488.384 5.749 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 6446139 FTVMJBCKYJMMNJ-FQEVSTJZSA-N 452.825 5.170 30 40 JKEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(OCC)cc1)c1ccnc2ccc(OC)cc12 8452303 RDNYIXWOKCOROQ-NZUQNVGDSA-N 472.585 5.437 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)c2C#N)C1 8896466 XIPDZLLOKRQFIS-AWEZNQCLSA-N 482.074 6.704 30 40 JKEB N#Cc1c(SCC(=O)c2ccccc2Br)nc(-c2ccccc2)c2c1CCCC2 9042373 LQMKCQAQJGLKNG-UHFFFAOYSA-N 463.400 6.237 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)cc3)S2)cc1 9311630 QOHMQANYGXUCIY-HZHRSRAPSA-N 474.538 5.254 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)s2)c1 9435080 ARVYBWFJVAHWQQ-WINIVTDRSA-N 477.626 5.913 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9471316 NYOJRZMDBJEYKG-QHCPKHFHSA-N 476.960 5.824 30 40 JKEB C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccc(C(C)(C)C)cc1 9669978 VVOPKAQQIXECOP-UHFFFAOYSA-N 474.590 5.209 30 40 JKEB O=[N+]([O-])c1ccc(/C=N\c2ccccc2-c2ccccc2/N=C\c2ccc([N+](=O)[O-])cc2)cc1 12375696 PHUCOFBTDVDBEG-HJTNQMAYSA-N 450.454 6.671 30 40 JKEB N#Cc1cccc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)c1 12802308 APWUAFREVMNQLY-LJQANCHMSA-N 468.376 5.270 30 40 JKEB C=CCn1c(CSc2ccc(C)cc2)nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=S 16769571 HVYDHASLCLRSBW-UHFFFAOYSA-N 478.565 5.858 30 40 JKEB Fc1ccc(N/N=C(/CSc2ncc(-c3ccccc3)n2-c2ccccc2)c2ccccc2)cc1 18194511 UWPIJJROIIXPKO-KGGMANCPSA-N 478.596 7.287 30 40 JKEB Cc1ccc(Cl)cc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O 20575871 HRSZYLIUTMCQMB-ODLFYWEKSA-N 462.955 5.335 30 40 JKEB C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1ccc(Br)cc1 21927452 YZRANOFVFKOODR-UHFFFAOYSA-N 458.381 5.397 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)ccc1OCc1cccc(C(=O)O)c1 59302870 QBASIITUVPHDEM-OYKKKHCWSA-N 488.565 5.481 30 40 JKEB C=C(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]5[C@@H](O)C[C@]43C)[C@H]12 71877958 FIADIPXEFYWJQV-QRVLRBQZSA-N 470.694 6.269 30 40 JKEB biogenic,in-vitro Cc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1 83309999 IEEDBZCBQULMPX-LLTUXPTFSA-N 495.623 6.906 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 100050037 UXFDPIRSAJOTSS-UHFFFAOYSA-N 452.507 5.693 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OC 101014919 JUPXVGRFEZPTBU-HSSTVOHKSA-N 465.637 5.497 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3Cl)N(CCc3ccccc3)C2=O)Sc2ccccc21 102141034 CCADCPOZJARXAA-CNPBBGJZSA-N 492.069 6.947 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@H]3c3ccccc3)sc2c1 102735280 WUPTWVVBASPRJK-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102874281 CQWQHFXTKCMOEI-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102874932 JMGXRRNUJCMGTE-MRJHHRETSA-N 478.476 5.209 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3cccc(Cl)c3)sc2c1 102933373 NAJWDYRWYFECCW-JBCNATCCSA-N 478.932 6.024 30 40 JKEB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)c2ccccc2)c1 102957654 LWIVKPKQRDCQFA-NSFRLNINSA-N 498.457 5.289 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@H]1NC(=O)N[C@H]1C 103028826 LPZXTQNJJLOMQX-SAWYMBPVSA-N 487.431 5.916 30 40 JKEB F[C@H](C(F)(F)F)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103537665 LBHOUQFBOJVJDS-UWTATZPHSA-N 450.088 5.600 30 40 JKEB O=C1C(c2ccccc2)=C[C@]2(c3ccccc3)[C@@H]1[C@H]1C(=O)[C@H]2C(c2ccccc2)=C1c1ccccc1 104145671 ZNSDOHROCTWSCM-IMNMKIORSA-N 464.564 6.647 30 40 JKEB C=CCC(C(=O)Nc1ccc(OCCOC)c(C(F)(F)F)c1)(c1ccccc1)c1ccccc1 225956271 QDUCLNFQHLGZNU-UHFFFAOYSA-N 469.503 6.232 30 40 JKEB C/C(=C/CC[C@H](C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)O 253504627 HQRDPIWOOJDSNU-XOWDXMSQSA-N 469.710 7.869 30 40 JKEB biogenic,in-vitro O=C(COc1ccccc1/C=C1/SC(=Nc2ccccc2)NC1=O)Nc1ccc(Cl)c(Cl)c1 408554276 RGFJIJWOLRQSPX-CIAFOILYSA-N 498.391 5.903 30 40 JKEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 408587983 AUJKNQNYMMEPJA-MUFRIFMGSA-N 489.959 6.785 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)c1 408592719 NPYSUOMXBHQGFS-OPEKNORGSA-N 493.716 6.280 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 408595417 WSBZIFZORIJBAU-MZJWZYIUSA-N 497.935 5.524 30 40 JKEB CCOc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br 408595443 WXHUCNSWMHIBJD-DJKKODMXSA-N 458.106 5.069 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1 408754874 SLQFXBIJSJUWRD-UCQKPKSFSA-N 450.007 6.510 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408815470 HTRDDRSXDJPQDZ-WQRHYEAKSA-N 489.347 5.331 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OC 408923128 OXZRCVRKFASFHG-UHFFFAOYSA-N 496.047 6.066 30 40 JKEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 408981960 WTPBXKYSOKTYFP-UHFFFAOYSA-N 452.470 5.365 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c(C)c1 409085802 ZLWHKJBQQGYKHK-NFBCLFKXSA-N 464.631 6.490 30 40 JKEB CSc1ccccc1/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1 409187086 LUQFFWAEFZARPF-ZMOGYAJESA-N 491.248 7.263 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1OCc1ccc(F)cc1 409199927 FUKJQUISNWDAFW-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409201337 LPVFYPYUSAVLMB-KVSWJAHQSA-N 478.854 7.435 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OS(=O)(=O)c1ccccc1 409203589 YWSHMPSVJNUGIM-ZVHZXABRSA-N 474.376 5.593 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)cc1 409226547 UQZWRMSNIXAMBB-UHFFFAOYSA-N 491.971 5.794 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccc(F)cc4)N(CC)C3=O)o2)cc1 409235451 QCHXDEJRZKISGE-MDJVAVCCSA-N 464.518 5.886 30 40 JKEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1OC 409291065 BRXXTDYARSADCJ-UHFFFAOYSA-N 487.865 5.635 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)c(N4CCCC4)cc3C)cc12 409291902 DVFXLFYUINRDFK-UHFFFAOYSA-N 492.579 5.918 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C 409321995 KEQSBWODGIRTLG-UHFFFAOYSA-N 456.384 5.419 30 40 JKEB COc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)ccc1OCc1ccccc1C#N 409328617 YVCCGWGINKRGNG-OYKKKHCWSA-N 488.590 5.560 30 40 JKEB C#CCOc1c(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)cc1OC 409345094 KENVDLNQROQKES-YVLHZVERSA-N 494.819 5.529 30 40 JKEB CCCCN1C(=O)/C(=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c2ccccc21 409390341 URJXJRMOZXIOOW-AITWQRRZSA-N 459.615 6.140 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2106975 QMNAZQULMDZLJJ-GFCCVEGCSA-N 484.672 5.050 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 2295978 FYGXYRRJVGETME-AWEZNQCLSA-N 459.036 5.787 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)Nc1ccccc1 3094786 YFCSLUZFICYFTP-JFLMPSFJSA-N 469.591 6.637 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 3882075 VHSUWQHYYVDVEW-PMKCFLTCSA-N 486.674 5.963 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3nnc(-c4ccccc4)o3)c2C#N)cc1 6246100 MKHYHJWEDJBXIU-UHFFFAOYSA-N 490.588 6.947 30 40 JKEB CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCC 8426373 NFIYBHPFOZYAKV-UHFFFAOYSA-N 450.693 6.017 30 40 JKEB CSC1=N/C(=N\c2cccc(C(F)(F)F)c2)C2(CCCCC2)N1c1cccc(C(F)(F)F)c1 8809621 JLHBZGRJSQZGGN-FSGOGVSDSA-N 485.497 7.696 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8973569 NPXGQEUTJWVZRM-JOCHJYFZSA-N 490.606 6.238 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 8973632 SUPZFHKVMGTVPC-QFIPXVFZSA-N 474.969 6.349 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc(OC)c3)sc2c1 9066615 CQLVMPOGNKWGAJ-QFIPXVFZSA-N 490.537 5.388 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1 9123106 AMUOUTVHUHFNIP-OAQYLSRUSA-N 462.477 5.666 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2ccc(OCC)cc2)cc1 9216210 DIXVVVHXYDJZIK-BDYUSTAISA-N 471.513 5.801 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9243486 AINARQNJEZXNIP-OYHNWAKOSA-N 460.555 5.373 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9272337 VJYPIWNIKGLDHU-OAQYLSRUSA-N 471.494 5.296 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)C(=O)NC1=S 9311430 FPMCOMREZHGUMD-WGARJPEWSA-N 499.680 5.375 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1O 12418320 AJBXGWWEHSIKGA-MZJWZYIUSA-N 473.326 6.875 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccn(-c3ccccc3)n2)c1 12789629 YRDVVFBZHNOENO-UHFFFAOYSA-N 492.988 5.159 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)Nc2cc(C)no2)ccc1Cl 12915825 WQNVHBNJCLTXOH-UHFFFAOYSA-N 499.898 5.289 30 40 JKEB Cc1cccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)s2)c1 13148300 XXFRUFVFRMKTAU-UHFFFAOYSA-N 455.634 5.523 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C2=O)c2cc(OC)ccc21 13654682 OAMNMKOFZPJRSV-YCYZHRCESA-N 460.574 5.470 30 40 JKEB O=C(/C=C/c1ccc(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)cc1)c1ccc(F)cc1 13774874 ZTFMMUGDJVNHKI-IPQFTZSNSA-N 482.505 7.356 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14126716 LUPCCRYLJZMUAL-UHFFFAOYSA-N 491.642 5.514 30 40 JKEB O=C1/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2N1Cc1ccc(F)cc1 15082448 RXEDNWAFCDFPAX-SLMZUGIISA-N 462.937 5.966 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C(C)C)cc2)cc1OC 18197106 HTFXBWXNCZRGBC-MBSDFSHPSA-N 459.546 5.214 30 40 JKEB O=C1/C(=C/Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575662 ZJJKYVCAOBOIGQ-ULJHMMPZSA-N 488.590 6.027 30 40 JKEB CCc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1 35671586 RQYMPLWQZYSLDG-XMMPIXPASA-N 464.997 5.980 30 40 JKEB Cc1ccc(OCCC/C(O)=N/S(=O)(=O)c2cc(Br)ccc2Br)cc1 40129662 ROMQNQVBOOLNNC-UHFFFAOYSA-N 491.201 5.024 30 40 JKEB CCCCCCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@H](O)c1ccccc1 51943751 OFBANDBMHLEMFA-LMSSTIIKSA-N 474.730 6.018 30 40 JKEB in-vitro CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 59102854 DFSAHJZJBYESJB-MHZLTWQESA-N 493.644 6.900 30 40 JKEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c2ccccc12 59514396 KNJBJCBKHJHFKA-OVVQPSECSA-N 453.550 5.213 30 40 JKEB [O-]/[N+](=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95676394 NLLGREOVFJGJFG-FLWNBWAVSA-N 470.213 7.688 30 40 JKEB CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)c1ccccc1 100305260 YNXOIJANZCYQIZ-UHFFFAOYSA-N 484.897 12.953 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 100501271 SQHVQEYSKBNZDY-UHFFFAOYSA-N 480.862 11.492 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 102484919 ZVBVQXCBWYNHEI-NXLSWJSLSA-N 456.542 5.010 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(C)c(F)c2)c2nc3ccccc3nc12 102818023 VCBCREMEBALMFZ-UHFFFAOYSA-N 462.569 6.511 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 102859378 SFCSSYQEAQRQBX-JBCNATCCSA-N 460.486 5.070 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccccc3F)sc2c1 102932140 ZMBBTEGIWOTXEM-MRJHHRETSA-N 478.501 5.362 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C=C3C)S/C1=N\c1ccccc1 223497223 GSWOOQGCQQGQPS-KKOPTWAASA-N 461.631 5.877 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1C(=NO)C3=O 263595041 DCXLPAQDVMWNSP-CZCJHKDFSA-N 485.709 6.357 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC(=O)O)[C@]1(C)CC3=O 263599826 JIKRXLHICUVFAL-HGALWENFSA-N 486.649 5.526 30 40 JKEB CC[C@H](C)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)cc1 408541715 HJIRRCOXLYUIMA-QQTCJNNMSA-N 484.640 7.164 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408720540 UBFKEQIAKCYBIJ-MUUNZHRXSA-N 498.966 7.971 30 40 JKEB CCOc1cc(C=NNc2nc(C)cc(COC)c2C#N)ccc1OCc1ccc(Cl)cc1Cl 408730734 UUQAFOBHJCUTQC-UHFFFAOYSA-N 499.398 6.139 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2C)c1 408790332 VROWXFBXQBBCHJ-AORAWDAISA-N 459.571 5.643 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(C(C)(C)C)cc2)c1C 408793754 GDPCDNAHYBFMHZ-SANMLTNESA-N 480.608 6.133 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S1 408855186 AFJSYFOLBOWSMS-MXAYSNPKSA-N 482.996 6.415 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1 408867057 HZSXKQYUWYUVQG-NVNXTCNLSA-N 498.196 5.126 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc([N+](=O)[O-])c1O 408878492 BKBSZNJBIYWEBG-DTTZAJKUSA-N 467.547 5.492 30 40 JKEB O=C1C(=Cc2cc(Cl)c(OCc3ccccc3)c(Br)c2)C(=O)c2ccccc21 408914834 ZECHYVMLSWGKAW-UHFFFAOYSA-N 453.719 6.144 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408915738 ZSKGUCIAQJGGNT-BVGVAWRYSA-N 482.602 5.350 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc([N+](=O)[O-])c4)c(OC)c3)S2)cc1 408959922 AMWFTLJXUWGZKP-OEAKJJBVSA-N 491.525 5.083 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408966082 MSLVTUQWBAHMEN-UDWIEESQSA-N 473.392 5.613 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(C)c4C)NC3=O)c2C)c1 408967532 QSOFVTQBICJXAE-IWIPYMOSSA-N 473.598 5.779 30 40 JKEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1ccc(Br)cc1 408978265 HMIHFPFGWYMOMO-UHFFFAOYSA-N 486.369 6.220 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1Cl 409015362 RSBXGYLPEJZITO-SJWFJVLYSA-N 465.800 6.171 30 40 JKEB COC(=O)c1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc1 409016764 VPQPVQZWTCJDDG-KISZYUCXSA-N 465.756 5.123 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCc2ccc(C)cc2)C1=O 409052325 JLFGEQMMMVOUTA-ULJHMMPZSA-N 499.588 5.436 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(Br)cc1 409078196 GYEMYNDMUUGXIR-MOSHPQCFSA-N 464.315 5.381 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(OCC(=O)O)cc3)c2C(=O)Nc2ccccc2)C1 409078645 IVLBWSCDMRNWOI-FHLIKIBJSA-N 490.625 6.365 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OCc1ccc(Cl)cc1Cl 409090371 MUSDGQIKEPCGOZ-XKZIYDEJSA-N 494.374 6.654 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)SC1=Nc1ccccc1 409104671 DPAMXIMKUXDBLZ-CLFKIUQGSA-N 495.069 7.132 30 40 JKEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409128759 UFFHKUPFHOCTOK-KGENOOAVSA-N 463.331 5.260 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OC(F)F)cc3)c2C(=O)Nc2ccccc2)C1 409150355 BFLUHIYVFCMCDZ-PCHPKZPRSA-N 482.596 7.503 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)cc1C 409208424 BXQHRRZPCZYVKX-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB COC(=O)COc1ccc(Br)cc1/C=N\c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409213286 UADKPTBKYBFPHR-RNSPVEPZSA-N 489.435 5.836 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409248561 HAEATZQUKVAGMV-TUBCOXNZSA-N 481.621 6.631 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409275474 JOLNHZFKJQMSGF-LLVKDONJSA-N 493.745 5.089 30 40 JKEB C=CCOc1c(Br)cc(-c2c(C#N)c(N)nc3c2CCCC3)cc1Br 409334931 JFMBLPGUJLJYQM-UHFFFAOYSA-N 463.173 5.171 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(C)c1 409347515 QCDVUVQAVAXFNY-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409365858 YWVPYHKWUQVECI-IBGZPJMESA-N 477.634 5.118 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)O 514288115 PIOPKGSSDJNWCL-LPEQDHRZSA-N 452.679 7.384 30 40 JKEB biogenic,in-vitro CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1OC 1077305 UGVGOYZECDSZMY-SONOPUAISA-N 484.552 5.802 30 40 JKEB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 1203703 LRZACYOTAGWCQB-KBMIEXCESA-N 465.977 5.606 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O 2062746 VAGSWDWGDAMSFC-UHFFFAOYSA-N 476.400 7.092 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)cc(OC)c1OC 2408069 IMMCNKMPCDYDJB-NKVSQWTQSA-N 487.335 6.214 30 40 JKEB CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 4080316 CCNZIOUKGHPZEF-URAOTHONSA-N 468.597 6.854 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCc1ccccc1C#N 8408133 WTFSLSBAKYGYCL-ZVHZXABRSA-N 455.539 5.346 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(C)c2)c(OC)c1 8715750 NFNMOGXDIJEOQE-HSZRJFAPSA-N 463.917 5.449 30 40 JKEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 8818448 RWIMWCQIAZOAPW-XODNFHPESA-N 458.884 5.094 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8836044 VWYYSUICMCMCEK-IBGZPJMESA-N 450.516 5.588 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c2cc(OC)ccc21 8993659 DBZJJFWBWDUYIR-DHRITJCHSA-N 475.522 5.054 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3F)sc2c1 9271596 LKWYKOLWNQHKBL-OAQYLSRUSA-N 460.486 5.227 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9291610 QJNCPMDPLVGTLB-VWLOTQADSA-N 490.556 5.734 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)c(Cl)cc1Cl 9482220 FQDDYTHBBREGRP-DEOSSOPVSA-N 487.427 6.801 30 40 JKEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)c1 9942534 RLDUQWQESFHQDI-QFIPXVFZSA-N 487.625 5.580 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)nc2sc(C)c(C)c2c1=O 12766675 IQTHKAHZISKLFZ-NRFANRHFSA-N 481.668 5.320 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc3ccccc23)c1 13286053 BYZXUGRTVAAIHY-BZUZNSEFSA-N 479.630 7.327 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)n(C2CCCCC2)c1C 14242618 WIDZVYTXXMTXLJ-UHFFFAOYSA-N 474.590 5.744 30 40 JKEB CC(=O)c1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)c1 15867226 XFHCWOLBXWQINE-HHHXNRCGSA-N 455.514 5.101 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)nc1C 16742253 IVRMJJZNIMPQPZ-FQEVSTJZSA-N 490.512 5.098 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc(OC)c2)cc1 18156511 MWOMBNKHBHRFCS-KCWXNJEJSA-N 468.553 5.624 30 40 JKEB C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 28182408 NTHAPGMRIMYQTC-UHFFFAOYSA-N 484.552 6.298 30 40 JKEB biogenic O=[N+]([O-])c1ccc(N/N=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)nc1 30803259 PNGBIGFDWPAJHE-FSGOGVSDSA-N 459.509 6.561 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1Br 32138997 SWMZZCAAESJVHB-CPNJWEJPSA-N 459.365 5.304 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1 35656994 ZXNSNSDTCQZRRX-BYVRFLJOSA-N 487.364 6.576 30 40 JKEB COc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1O 95482956 RYKJEKITYBKKNI-BUNZEZOSSA-N 464.974 5.727 30 40 JKEB O[C@H](CNCc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100238837 JBJAXOPGJZQFJX-JTQLQIEISA-N 483.268 5.266 30 40 JKEB CCCCCOc1ccc(/N=C2/C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1 100281180 NUGJYGDYNKIDKI-OWWNRXNESA-N 482.628 5.503 30 40 JKEB CCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCC 100304489 AMOSICMEJHNLEP-UHFFFAOYSA-N 482.790 9.475 30 40 JKEB in-vitro CCCCCCCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 100560983 ZOBZHGFSUNHZEV-HCXPYDJZSA-N 493.603 6.210 30 40 JKEB Cc1ccc(-c2noc(-c3s/c(=N\C(=N\c4ccccc4)c4ccccc4)n(C)c3N)n2)cc1 102478826 LLMYMFLOUICAJS-VOMPTQPASA-N 466.570 5.373 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102511712 OBROSMIJFOHDKL-AYWGPLOBSA-N 488.540 5.769 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1 102862745 XSNVSQMCSWMBSA-NHFXJNLRSA-N 493.447 5.109 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc4c(c3)C(C)=CC(C)(C)N4C(C)C)S2)cc1 223485601 RVCDDLKRTDINDO-IWIPYMOSSA-N 461.631 6.387 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Cl)ccc1OCc1cccc(F)c1 408529593 IYOWBWVLCRCJEC-MTJSOVHGSA-N 473.356 6.603 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408534290 UXGGYSUUEAXXKA-UYRXBGFRSA-N 471.376 5.060 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)c2C)cc1 408739215 UFLPLNHATHXXQN-QRVIBDJDSA-N 466.006 6.346 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 408755733 OZBRDSJJBWXUOB-ONUIUJJFSA-N 489.040 7.102 30 40 JKEB CCOc1cccc(/N=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)c1 408788004 BZRAQBOSKACKIB-OYKKKHCWSA-N 458.343 6.156 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\S[C@@H](Nc4ccc(CC)cc4)NC3=O)c2C)cc1 408791183 WBTOIWABWCXLAU-CMISJSSVSA-N 459.615 5.821 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1cccc(C)c1 408845311 LWIWFEBTHIXOIS-YZSQISJMSA-N 480.564 5.586 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O 408900759 UPKHTVWBXQFLGO-MOHJPFBDSA-N 470.525 5.250 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1cccc(Br)c1 408908320 BQZQQHSMDUSZRJ-FDAWAROLSA-N 487.485 8.075 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408909543 UXJLFIGDNVZCHS-RMKRFDHFSA-N 494.657 6.398 30 40 JKEB Cc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1 408943846 SKHMCEQETLFVPL-GJZZQAQNSA-N 484.643 8.460 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccccc3OCc3ccc(F)cc3)cc1)N2 408946138 YCPUPROVVADDPG-YWRRZTAVSA-N 488.606 8.290 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccccc4Br)c3C)S2)cc1 408949304 ARQOGTHZSRVLCU-HYARGMPZSA-N 496.430 6.147 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc5ncccc5c4)c3C)S2)cc1C 408967127 PXFQYDSOMHDDKW-MYYYXRDXSA-N 452.583 6.151 30 40 JKEB O=C1CCCC2=C1C(c1cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c1)C1=C(CCCC1=O)O2 409077751 GAIGKGJLFPBMKH-UHFFFAOYSA-N 499.441 6.534 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)c(N4CCCCC4)o3)c2C#N)C1 409084032 MAWIKDNFYVFXBK-IXORVSQSSA-N 474.468 6.867 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc2ccccc12 409089683 ORSGDTWYIYIWAV-MZJWZYIUSA-N 462.893 5.830 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)cc2)cc1 409157836 RZHJPJYQFDFMOU-OEAKJJBVSA-N 470.506 5.023 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1 409203886 ZPHHFVWCAVRUKI-YSURURNPSA-N 480.691 7.315 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccc(C(=O)O)cc1 409213174 SQTXXPVAXUJICB-VULFUBBASA-N 468.347 6.184 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Br)c1OCC(=O)O 409214668 ZLCIYBXHFKVMES-ZMOGYAJESA-N 456.292 5.464 30 40 JKEB CC(C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409274701 FVEORKPLIYRGOO-UHFFFAOYSA-N 468.941 5.675 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O 409322475 XOPJMIHKSNEGRW-LLVKDONJSA-N 479.172 5.023 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2ccccc2F)c1 409406946 RUBCTGXTNRUAHG-UHFFFAOYSA-N 492.554 5.730 30 40 JKEB C[C@@H](C#N)CSc1ccccc1NC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1 524565640 BQFLPEQHSWXQTM-IBGZPJMESA-N 455.587 5.658 30 40 JKEB Cc1ccc(Sc2ccc(/C=N\n3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 1531161790 AUFPAIYUCCUKGB-WGARJPEWSA-N 496.430 6.391 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)CC)c1 1531226793 CGGIXTJVTPUORS-FYHAJLKWSA-N 456.384 5.561 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(CC)cc2)c1C 1531303399 SJNAVUXOFUJBGM-LQKURTRISA-N 491.433 5.964 30 40 JKEB CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Br)cc3)nc(-c3ccco3)c2CO1 1235466 WAUZYHDWCHKFBO-UHFFFAOYSA-N 467.319 5.089 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O 1438884 ROBCTMOINUPRSP-MYUZEXMDSA-N 499.563 5.115 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC 2772115 CQWYXVNTEIMBSB-HFJWLAOPSA-N 491.584 5.027 30 40 JKEB CCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1 3812039 NEAYFBXORWZSFT-UHFFFAOYSA-N 470.573 5.107 30 40 JKEB Cc1cc(/C=N\N2CCN(/N=C\c3cc(C)n(-c4ccccc4)c3C)CC2)c(C)n1-c1ccccc1 4823410 IRLQEQZXMIREPE-RYJWMXFHSA-N 478.644 5.487 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 5928972 AIRJXPHFYPHROZ-DEOSSOPVSA-N 468.578 6.258 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Oc3ccc(CC)cc3)n2)cc1 6134922 GJCLNFZYAPVOOT-UHFFFAOYSA-N 494.616 6.946 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(CC)cc2)cc1 8440126 OZXWBGOAEHKFQW-MHZLTWQESA-N 469.581 5.859 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)cc1 8448943 VZFSHCJNGNRNOW-UHFFFAOYSA-N 494.415 7.241 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8836173 RIOWELFMPGHPPT-QFIPXVFZSA-N 458.539 5.906 30 40 JKEB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 8896406 WMSLSOLADVKPEM-KRWDZBQOSA-N 477.655 6.059 30 40 JKEB COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3)C4=O)c2c1 8918002 BQCHSBBVHITHMT-YUMHPJSZSA-N 488.495 6.944 30 40 JKEB biogenic Cn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c2ccccc21 8993512 RNDZEXLHHZIDGL-FSJBWODESA-N 465.914 5.216 30 40 JKEB N#C/N=C1\NC2=C(CCC/C2=C\c2ccc(OC(F)F)cc2)[C@H](c2ccc(OC(F)F)cc2)N1 12558593 IQVFOKXIRKXWTA-GRFAERAESA-N 472.442 5.482 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 13134575 ALOHGNCACNRBMF-UHFFFAOYSA-N 458.455 5.025 30 40 JKEB C=CCOc1ccc([C@H]2Oc3ccc([N+](=O)[O-])cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 13552147 HQKBKJQTFVKDDV-ATIYNZHBSA-N 491.931 6.064 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(Cl)cc2)c1 16577916 WOWGKUZMBLYAJG-UHFFFAOYSA-N 491.027 7.319 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]2c1ccco1 18137026 RQZRSYHGBWAXCP-DEOSSOPVSA-N 496.394 7.435 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 18152667 DBEASUXIVBWIPM-HXUWFJFHSA-N 457.288 5.306 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1csc(-c2ccccc2)n1 23982758 KHUVLOBAQIAGOM-UHFFFAOYSA-N 455.008 6.112 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 24080822 WLBHZYWOGRIOOY-MHZLTWQESA-N 492.660 5.827 30 40 JKEB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2 33317850 GUHSGQVFUMEWCP-UHFFFAOYSA-N 463.006 5.204 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1cccc(C(=O)O)c1 35656621 LNYFQOHNFIKCJR-GZFRWTSMSA-N 458.539 5.588 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3ccc(C)cn3c2=O)SC1=S 97946612 FWANNCCCCLXJEP-CYVLTUHYSA-N 472.680 5.387 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 100356937 RGZFREJEEMJRJV-ZQUMBJBCSA-N 459.549 5.374 30 40 JKEB CCCCCCCCCCCCCCCCCCc1cc(=C(C#N)C#N)ccc1=C(C#N)C#N 101463174 WUEYJZLDLWXWLH-UHFFFAOYSA-N 456.678 6.886 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 102501035 UCJFSQNKNBOSHA-QOJBNDRUSA-N 464.930 5.786 30 40 JKEB Cc1cccc(C2(c3cccc(C)c3)c3ccccc3/C(=N\c3ccccc3)N2c2ccccc2)c1 103756053 QMPVPFWNQUCBGK-LAPDZXRHSA-N 464.612 8.194 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2cccc(C(F)(F)F)c2)c1O 103761741 SIPXRIJMUUJNGD-GZIVZEMBSA-N 467.079 6.085 30 40 JKEB Cc1sc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c(C#N)c1C 107599337 UWKOXUGULBQZKA-OKCVXOCRSA-N 477.593 5.903 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OCC 214801567 JVEOZTGUYUZGEO-FYJGNVAPSA-N 492.424 6.756 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)o1 214926123 IQOQLJYINPRQMB-RGVLZGJSSA-N 465.328 5.817 30 40 JKEB C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)s1 223321973 KAFOASPIURFXIT-UHFFFAOYSA-N 495.051 5.140 30 40 JKEB C=CCn1c(CCCCCCC)nnc1SCC(=O)NC(c1ccccc1)c1ccccc1 408561033 VUXCDDREKBENEE-UHFFFAOYSA-N 462.663 5.975 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 408593473 PSADXQLZBKRMGL-KKMKTNMSSA-N 490.184 6.757 30 40 JKEB CCn1c(N/N=C/c2cc(C)n(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c2C)nc2ccccc21 408692283 JAUJLZGHJIHFIY-RDRPBHBLSA-N 478.556 6.485 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1ccccc1 408738850 PEUAYOTUOIOAJM-QRVIBDJDSA-N 464.974 6.128 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc(Oc2ccccc2)c1 408753445 PZADYOMTXMQNRJ-UDWIEESQSA-N 451.891 5.932 30 40 JKEB COC(=O)Cn1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 408776782 QSBFNYMBKCLHMU-BVRLNOCPSA-N 495.604 5.487 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1 408861821 AYQJIOGNZJLKOY-UHNFSYNCSA-N 486.593 6.828 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1 408878613 CGFOJYXBTOBFTH-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB C1=C[C@@H]2c3ccccc3N[C@@H](c3ccc(/N=C/c4ccc(OCc5ccccc5)cc4)cc3)[C@H]2C1 408934577 BJBNFPBNFIHORN-ZXTXMINQSA-N 456.589 7.843 30 40 JKEB CCCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408939511 MVHHISRAMVGKBE-DDEBHVINSA-N 487.441 7.815 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1O 408941418 WMQQUJDEULEJKU-TULYJACKSA-N 455.514 6.195 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccc(C)cc5[C@@H]5C=CC[C@H]54)cc3)cc2)cc1 408945785 XISOCZQDWFKPEN-QUCGEMFGSA-N 484.643 8.460 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(Cl)c3)S2)cc1 408964869 SWZQQCSUHAZORV-HYARGMPZSA-N 493.972 5.258 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)c([N+](=O)[O-])cc1OCc1ccccc1 408979759 OKCMJBBJXOIORC-UHFFFAOYSA-N 466.497 5.674 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C1=O 408999417 CSFLCAIIXXSPGF-JLPGSUDCSA-N 482.561 5.681 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Cl 409048036 QMZCDNBZRLVFFF-UHFFFAOYSA-N 486.439 6.321 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3c[nH]c4ccccc34)c2C(=O)NCc2ccco2)C1 409079479 BKUGKCDTMFIXBM-WCHZNGNQSA-N 459.615 6.654 30 40 JKEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409087078 ALGDZFIRLIPQFU-KQACQGCHSA-N 463.647 6.239 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(Cl)cc4)cc3)c2C#N)C1 409092317 UGCFEEOQTTYZPC-OSGIAPPUSA-N 463.046 7.754 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)c1 409102448 ZQNNBGGMUBFQEY-RPPGKUMJSA-N 460.412 5.254 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)o2)cc1 409143649 GILVRRUNNPKTJY-FMFFXOCNSA-N 486.527 7.673 30 40 JKEB Cc1oc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(C#N)c1C 409147268 XTQBJQJSKLTNHT-WVLDPRMZSA-N 497.554 5.721 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)cc1 409175361 XXZSBJGNPJAGOR-WGOQTCKBSA-N 484.625 6.049 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1)c1ccc(Cl)cc1 409203296 WFWJSJRDWQCDGI-OVVQPSECSA-N 463.942 6.651 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)cc1Cl 409217629 DVGTYOOTTRLEIU-DHRITJCHSA-N 457.755 6.179 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)c1 409218927 LRKYRHBHOHHYGP-IKMQVZDESA-N 453.608 5.360 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Cl 409246268 ABSJIEXAZYNBSL-LICLKQGHSA-N 495.771 5.334 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCc1ccc(Br)cc1 409342826 CGGDYBQHIZVSNS-UHFFFAOYSA-N 480.431 6.560 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 585267771 QXXFZUFNRDMKLV-ZSOQJEKZSA-N 492.999 7.422 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037874941 FJNAFIORGLBFOO-DJPHASSASA-N 453.337 6.422 30 40 JKEB CC/N=C1/S[C@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCCC1 1000769 DQKGHDSKOFWGNM-QCLNCQLRSA-N 466.445 5.211 30 40 JKEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(Cl)c1 2355557 BQLVCJFMPUSQSD-UHFFFAOYSA-N 450.329 5.339 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(OC)c1OC 2772114 CQWYXVNTEIMBSB-QYBDOPJKSA-N 491.584 5.027 30 40 JKEB CCOc1ccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3o2)cc1 2843143 DQYRWHYUTUVVEF-RPPGKUMJSA-N 465.893 6.528 30 40 JKEB COc1ccc(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)cc1OCc1ccccc1 3261771 VCSWJMNUWNZDRO-MZJWZYIUSA-N 459.493 5.614 30 40 JKEB Cc1ccc(-c2oc(NC(=O)Cc3ccc(Cl)cc3Cl)c(C#N)c2-c2ccc(C)cc2)cc1 3276769 RSOARHKZKKAUTO-UHFFFAOYSA-N 475.375 7.590 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)NC3CCCCC3)n2)cc1 6090082 UQFAEDQZDKYQSD-UHFFFAOYSA-N 471.626 6.227 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1 6296869 XEYZNRIUVYNJLO-UBOZLPQGSA-N 486.615 7.269 30 40 JKEB C=CCn1c(SCc2ccccn2)nnc1-c1ccc(OCCCCCCCCCC)cc1 8407940 NKHZZZCFQXCURY-UHFFFAOYSA-N 464.679 7.338 30 40 JKEB Cc1ccccc1Cn1c(C)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc21 8451359 SWUPSMOPTCNMJO-NDZAJKAJSA-N 494.647 5.138 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820987 YUFARPJSFDITCZ-GIJQJNRQSA-N 484.191 7.452 30 40 JKEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1cccc(Br)c1 8821159 YIHAZDYHELNUGF-AUWJEWJLSA-N 461.690 6.013 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1C 8915084 AXNDEGQNWJVXIV-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCCN3CCCCC3)c2C#N)cc1OC 9010289 BGUSJWBLYJIXGP-UHFFFAOYSA-N 473.642 6.191 30 40 JKEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 9258964 RKEWQFLIPDUTAB-QNKGDIEWSA-N 490.607 6.132 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 9403498 NJWDPXGKZGGISW-AFMDSPMNSA-N 493.600 5.050 30 40 JKEB biogenic COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)c1 9422422 FZVSTJJHULTBAF-BRJLIKDPSA-N 455.466 5.031 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 9781039 RNZNCGKXWOKMQE-JOCHJYFZSA-N 486.641 5.741 30 40 JKEB C=CCOc1ccc(/C(CC)=N\OC(=O)c2ccc(COc3ccc(OC)cc3)cc2)c(OC)c1 9906073 FCKFXVIBALLBCM-WCTVFOPTSA-N 475.541 5.819 30 40 JKEB CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 9958191 NYFMWEVXCHYWQD-UHFFFAOYSA-N 498.798 5.498 30 40 JKEB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N\c5ccccc5C)(c5ccccc54)[C@@H]3C2=O)cc1 12463024 YWJVRXGSOSEGBL-DNHRUJLYSA-N 498.582 5.957 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(O)c1 16678438 OYMKDWFYIZYMQF-PKAZHMFMSA-N 453.652 5.992 30 40 JKEB Cc1c(OCC(=O)OCc2ccccc2)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O 28182656 FHNZSHGBYXBEOZ-QFEZKATASA-N 453.494 5.225 30 40 JKEB N#Cc1cccc(Oc2ccc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)cc2)c1C#N 35140531 OPEDKFOUYLQXED-UHFFFAOYSA-N 491.459 6.280 30 40 JKEB Cc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@@H]3c3ccc(Cl)cc3)N2)cc1 97513845 YALICKGQTMBQDW-JOCHJYFZSA-N 476.367 5.935 30 40 JKEB C=CCN1C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(-c2ccccc2)o1 100391616 BVGMTTDKMOZAOS-NWCCKKEMSA-N 484.408 6.316 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 102519130 CUFHYTPQZACZDA-HOGKFDNTSA-N 492.503 5.600 30 40 JKEB CCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525896 WDXRLIHVIZKWON-UHFFFAOYSA-N 452.392 8.791 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)SC1=Nc1ccccc1 260565674 JLRGDDPQPYLECF-ZHWKOZAQSA-N 489.685 6.656 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)SC1=S 408572696 HRPPMSYAFMJCDW-BOPFTXTBSA-N 479.410 5.398 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 408604735 HYZWNBSRXNJWLM-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 408681015 VQDASECLGAHQDJ-UHFFFAOYSA-N 477.369 5.611 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc(Cl)cc1Cl 408720054 WKNISMXLXPYTAT-NHJNQQAPSA-N 497.378 5.112 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1 408780976 PAJDELZIHGPQQR-GRSHGNNSSA-N 466.906 5.636 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cccc(C(F)(F)F)c3)C(=O)N2c2ccc(CC)cc2)cc1 408857398 MKLLEPITTHMPAS-IRTIDOPGSA-N 480.555 7.639 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)ccc2O)C(=O)N1C1CCCCC1 408912338 NEFMZAWJIGLDJO-GCXIQGEKSA-N 485.447 6.654 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1ccccc1 408915164 YKGHDOXWDFKGQL-GQWRGEFXSA-N 453.394 7.359 30 40 JKEB Cc1cccc(COc2ccc(/C=N\Nc3ccc(C(F)(F)F)cc3)cc2Br)c1 408933002 GMITZTLONOSPQM-WKIKZPBSSA-N 463.297 6.801 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408978423 ZRVWONUDEPYAEM-VULFUBBASA-N 462.962 7.102 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc1Cl 409011121 MGOIMBUKZRVKNU-CQFHQSLKSA-N 498.051 7.286 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=C1/S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 409087015 AAFNEWIGPWMIIC-ASCZMWPCSA-N 483.420 6.675 30 40 JKEB Cc1cc(Br)ccc1/N=C\c1cc(Br)cc(I)c1O 409108426 TVZZLWCJAAJEBV-WSVATBPTSA-N 494.952 5.581 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409109431 DSUCYUWEUOBQHP-UHFFFAOYSA-N 486.033 6.464 30 40 JKEB C=CCN(C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccccc1 409124192 ACQSWYPONWPKBO-UHFFFAOYSA-N 454.511 5.321 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3cccc(C)c3C)c2)C2=C1CCCC2=O 409266697 RDJRWGJEMHQFFE-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB Cc1ccc(Sc2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1 409279490 HUCSUMIGVBAABV-UHFFFAOYSA-N 482.403 6.217 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1OC 409279617 HYOVQSDYYLSJQU-GOSISDBHSA-N 497.551 5.886 30 40 JKEB Cc1cc(-n2cccc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1Cl 409281832 MBIPQLDVOVTLFQ-UHFFFAOYSA-N 497.824 6.091 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409301588 BBLXYOYOYIIYAM-LLVKDONJSA-N 483.193 5.834 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)o1 409317641 QUPXZYWNLFYKHX-OAHLLOKOSA-N 482.403 6.299 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc2ccccc2c1 409326163 HOEXPJHFTBLMBV-UHFFFAOYSA-N 485.385 5.938 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1Cl 409351923 BTJFPCHLVOZZGM-UHFFFAOYSA-N 479.005 5.889 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409360236 MJUSIQRFKFDCMX-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB FC(F)(F)/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330478 PPBZJLMYTOEKEX-UPHRSURJSA-N 464.090 6.479 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)CC)c(OC)c1 1531150771 OKIOPKYJGJQPDY-CAUYNWHBSA-N 472.383 5.180 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(OCC)cc1 1531282384 RQIRMSJUJDCOCF-WPWMEQJKSA-N 493.405 5.573 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 1531384075 UMRZNTRZMAEANM-RDRPBHBLSA-N 476.492 5.433 30 40 JKEB CCc1cccc(CC)c1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 649281 STXNFVQGYQKXRR-UHFFFAOYSA-N 497.624 5.574 30 40 JKEB CCCCCCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 2133112 HWIGRNVHTIMRAY-JOCHJYFZSA-N 482.621 5.245 30 40 JKEB biogenic CC1(C)OC(c2ccccc2)=C/C(=C/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)O1 2270063 LZXRQEVMWOSAFX-XAYHZUAKSA-N 472.544 7.895 30 40 JKEB N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 2624127 UOOVUFSKTIMFLG-UHFFFAOYSA-N 486.500 5.068 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc12 3368517 QMMBPOSMLPAGMT-UHFFFAOYSA-N 479.598 6.822 30 40 JKEB COC(=O)c1ccc([C@@H]2NC(=O)N(c3ccc(Cl)cc3)C(C)=C2C(=O)c2ccc(C)cc2)cc1 3418782 PDEHGFNAJJKKRQ-DEOSSOPVSA-N 474.944 5.863 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(OCCC(C)C)c2)o1 8384306 ZXTUTZGGPZSWFI-FQEVSTJZSA-N 452.532 5.252 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 8811924 FDUKMHHZTAMGAT-KVSWJAHQSA-N 498.237 7.402 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8894323 OOMIDMCECYYQMF-QHCPKHFHSA-N 488.565 6.023 30 40 JKEB Cc1ccc(C)c(COc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)c1 8990442 XQUHLINSQQSNJY-VROXFSQNSA-N 493.353 6.128 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)cc1 9046826 QPEFKOFXTAITPQ-FQEVSTJZSA-N 467.930 5.361 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 9176616 SQBUVTBUZMTMPE-JOCHJYFZSA-N 490.968 6.050 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Br)c2)cc1 9186483 YPGHBISAHNBGQA-IBGZPJMESA-N 499.386 5.314 30 40 JKEB Fc1cccc(COc2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)cc2Br)c1 9296053 FYXHYTNWNCXZAQ-DHRITJCHSA-N 483.366 5.970 30 40 JKEB CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c2ccccc12 9504836 BQSKTLCOJWIOED-XMMPIXPASA-N 470.617 5.181 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 9600746 ONJLJRPIIUFQRM-JIPXPUAJSA-N 493.047 6.111 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9994518 FAHRDOUTCRFIGC-HHHXNRCGSA-N 496.563 5.298 30 40 JKEB COC(=O)c1ccc(CSc2nc(-c3cccs3)cc(-c3ccc(OC)cc3)c2C#N)cc1 12249717 PTGSNZXGFJLFBP-UHFFFAOYSA-N 472.591 6.436 30 40 JKEB C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12321031 HZRMDKUQWLAMGL-UKILVPOCSA-N 485.798 7.454 30 40 JKEB Cc1cccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2cccc(Cl)c2Cl)c1 12583702 SLBVMNUPFYCLAB-QFIPXVFZSA-N 466.412 6.997 30 40 JKEB C=CCN(Cc1cccs1)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 12792639 FDDQEJYQYGCGOE-UHFFFAOYSA-N 482.030 5.408 30 40 JKEB N#Cc1c(/C=C/c2cccc(Cl)c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 12960741 CHLWXEAGWYIYFI-CSKARUKUSA-N 462.892 6.384 30 40 JKEB FC(F)(F)c1ccc(Cl)c(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)c1 15913313 STYIVQXVLHZMRH-UHFFFAOYSA-N 461.940 6.487 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920339 AKXXHRRYRVEWJH-VWLOTQADSA-N 470.525 5.153 30 40 JKEB CC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(Br)cc4)c(N)c23)cc1 20064435 QLCRVBMJAFNLQN-UHFFFAOYSA-N 491.414 6.116 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 20233651 MCNYIFXDAVATKD-QHCPKHFHSA-N 470.997 5.002 30 40 JKEB COc1c2c(cc3c1[C@H](C#CCN1c4ccccc4Sc4ccccc41)N(C)CC3)OCO2 20411806 DTZOGFSUESRHCE-NRFANRHFSA-N 456.567 5.259 30 40 JKEB biogenic N#Cc1ccccc1COc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1Br 20509877 ADVYNHCHLKBARK-JOCHJYFZSA-N 450.361 5.597 30 40 JKEB C=CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(Cc1ccccc1)C3 20813862 XIBOWILCWTWULU-UHFFFAOYSA-N 451.661 5.800 30 40 JKEB O=C1CCCC2=C1C(c1ccccc1OCc1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2 32099736 FHPCHEQEWUKUNN-UHFFFAOYSA-N 468.380 6.273 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 33352339 CEDXBXLPWZVITR-NMRWETQTSA-N 463.002 7.537 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 35147502 WBHMGDHVSSIWLH-XMMPIXPASA-N 485.471 5.036 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)c2C#N)C1 36613922 YBKMYJXUIMJVON-KRWDZBQOSA-N 474.630 5.459 30 40 JKEB CCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCCC)cc2)cc1 98006776 LWUJQQGUNNGNQM-UHFFFAOYSA-N 466.662 7.979 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)[C@@H](CC(=O)Nc4ccccc4)S/C3=N/c3ccccc3)c2c1 101379630 PWGBZWOLMDNUAP-BGVLTHFVSA-N 498.608 5.380 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 102693153 MFWFRKWDSWLNCK-ZHHPLPSFSA-N 488.565 5.867 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 102711203 HAWZQJVJDQQZFW-TXTDGAROSA-N 498.623 5.338 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3c(C)cc(C)cc3C)c2)SC1=S 408571692 CNKLSGBQKVYTIV-MOSHPQCFSA-N 452.601 5.017 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(F)c(Cl)c2)cc1OCC 408610676 RJKUJIAPSQRJFQ-UHFFFAOYSA-N 461.702 5.659 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408633679 LMMJDSQXILINPT-BOPFTXTBSA-N 493.766 5.935 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1 408737102 ISUAPHGLUOCFGM-LGJNPRDNSA-N 498.833 7.251 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)c3ccccc34)c2C)cc1 408793127 DCFJRGMMBNGPBX-RUZDIDTESA-N 496.563 5.012 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 408841563 JUSUVMBOZTVMAK-QHCPKHFHSA-N 473.613 6.119 30 40 JKEB Cc1ccc(/N=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)c(Br)c1 408847470 MRYHLWBRNAOOTD-MYKKPKGFSA-N 455.308 5.312 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(Cl)ccc2C)NC1=O 408872843 JXSDKXRPYJNTMP-ZDLGFXPLSA-N 461.768 5.315 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)N2c2ccc(C)cc2)cc1 408908684 AXSLYCIICFZMFL-GIEPNVOJSA-N 495.560 7.280 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccc(C)cc1 408908963 BDZUXUWYYXCKFF-YCJCGMCGSA-N 475.570 6.876 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)N1CC 408914239 UCNKFPVRCASOHD-CACIESLVSA-N 497.620 6.332 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)N1C 408915669 ZHFOLUXKRIKFJY-XGMHSBOJSA-N 471.582 5.500 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)S2)cc1 408953435 PNJRSZLDATVWRB-OEAKJJBVSA-N 499.419 6.863 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccccc3Cl)cc2)oc(-c2ccco2)c1-c1ccco1 408976936 TUTJGBXKPNTQNI-OKCVXOCRSA-N 468.896 7.654 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OCC)cc1 408999094 KCQLPDLSVDFSEX-QNGOZBTKSA-N 468.347 5.281 30 40 JKEB Cc1ccc2c(c1)c(/C=N/CCNc1cccc3ccccc13)c(C)n2Cc1ccc(Cl)cc1 409038448 VMFVROZLTVIZIL-BIZUNTBRSA-N 466.028 7.644 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(C(C)C)cc2)C1=O 409053758 PBIYFYHRAALZLC-UYRXBGFRSA-N 455.963 5.325 30 40 JKEB COc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2 409088151 DVCKSNKYTCEXSK-ZBZBGTHFSA-N 485.049 6.835 30 40 JKEB C=CCc1cc(CNc2ccccc2CC)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409121469 VKLZRYAHKRLYHK-UHFFFAOYSA-N 470.440 7.874 30 40 JKEB O=C1C(=Cc2cn(Cc3ccccc3Cl)c3ccc(Br)cc23)C(=O)c2ccccc21 409137056 SYJQOXHQLLUBCE-UHFFFAOYSA-N 476.757 6.568 30 40 JKEB Cc1ccc(C(=O)Oc2ccccc2C=Nn2c(-c3cccc(C)c3)nc3ccccc3c2=O)cc1 409149245 ZSPXQQDCHJEVEK-UHFFFAOYSA-N 473.532 5.782 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1C(=O)O 409211576 OKSNDIFOSBYVAS-UHFFFAOYSA-N 451.563 5.099 30 40 JKEB CCn1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409279707 IFZJQEIXAGPGQA-UHFFFAOYSA-N 466.928 6.320 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(C)C 409345751 JNPXOBMSCIBFFB-UHFFFAOYSA-N 456.999 5.551 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@@H](C)C(=O)O)c2ccccc12 1531291523 RXTMARULSVTDAM-UJGSYMHQSA-N 495.377 5.155 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccccc2)cc1 1531310483 XOFLOPXHNUBTIY-WGOQTCKBSA-N 478.415 6.145 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3Br)n2)cc1 662090 LXUYIJZPQVRDEM-UHFFFAOYSA-N 454.349 5.122 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1Cl 863540 ZRRYAKYZJSPKEO-SSOJOUAXSA-N 481.976 5.282 30 40 JKEB CCCCCCCCNC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 2198567 DZJACHQWTIKBNS-UHFFFAOYSA-N 459.594 5.314 30 40 JKEB C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)C[C@@](C)(CC)OC3 2244532 GDPDXOPKXUXYRH-JOCHJYFZSA-N 486.692 5.468 30 40 JKEB OC(/C=C/c1ccccc1)=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccccc2)N1 2359883 NYMSLWJCSHICDW-LJJIPZOBSA-N 453.933 5.638 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nc2sc(C)c(C)c2c1=O 2634610 AZFLOBHIGSSPMW-UHFFFAOYSA-N 493.679 6.143 30 40 JKEB Cc1cccc(N2C(=O)N=C(O)/C(=C\c3cc(C)n(-c4c(C#N)sc5c4CCCC5)c3C)C2=O)c1C 2730262 ZUWNMHCFJSNHIQ-FYJGNVAPSA-N 498.608 6.030 30 40 JKEB COc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1COc1ccc(-c2ccccc2)cc1 2791778 BKJSIGHBROZSMP-CCVNUDIWSA-N 484.503 5.722 30 40 JKEB CCCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CC)C2=C1C(=O)CCC2 2999506 SMQSNLSNGVWKNO-UHFFFAOYSA-N 458.396 5.671 30 40 JKEB CNC(=O)c1c(C)nc(SCC(=O)Nc2ccccc2Cc2ccccc2)c(C#N)c1-c1ccco1 3423513 WYERKMAAZQPEQN-UHFFFAOYSA-N 496.592 5.203 30 40 JKEB CC(C)c1cc[n+](/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(\S)Nc2cccc(Cl)c2)cc1 5181407 UFHIAZBWSFAVNS-UHFFFAOYSA-O 454.959 5.710 30 40 JKEB CC[C@H](C)c1ccc(OCCOc2ccc(/C=N/NC(=S)NCc3ccccc3)cc2OC)cc1 6821444 JEYMXTFWUUCZBZ-CQGIGXBHSA-N 491.657 5.665 30 40 JKEB O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821088 GRVIBPRZRBUMPM-WOJGMQOQSA-N 470.304 5.509 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccnc3)cc2)c1 8845598 LKWQWMQLVMFVAY-HSZRJFAPSA-N 483.549 5.208 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OS(=O)(=O)c4ccc(C)cc4)c3C)C1=O)cn2C 8990308 PVECZXIQLNFPDD-DHRITJCHSA-N 489.549 5.188 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Cl)cc1 9553827 RUUQNJFWVPMAFK-UHFFFAOYSA-N 491.027 7.319 30 40 JKEB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9580110 MENOFKPEEDJNKX-LBPRGKRZSA-N 459.622 5.065 30 40 JKEB O=C1/C(=C/c2ccccc2F)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 13653604 RPBJHZUNBFYTFN-ONUIUJJFSA-N 451.453 6.779 30 40 JKEB CC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4ccc(Cl)c(Cl)c4)c(N)c23)cc1 13784909 YPAPRNHKYVUIPN-UHFFFAOYSA-N 496.423 6.682 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 14091450 HHGAHKWSGMKFSC-UHFFFAOYSA-N 461.616 5.218 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCc2ccccc2)cc1 16734236 YSESOSVZWJAQBO-VWLOTQADSA-N 490.625 5.247 30 40 JKEB C/C(=N/c1ccc(S(=O)(=O)c2ccc(/N=C(/C)N3CCCCC3)cc2)cc1)N1CCCCC1 17174749 LFCXHSXPKZYWBT-ZDSKVHJSSA-N 466.651 5.591 30 40 JKEB COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1Oc1cccc(C(F)(F)F)c1 20427107 WQMLSEAABQFWOE-CCVNUDIWSA-N 453.420 5.407 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4c(Cl)cccc4Cl)c3C)C1=O)cn2C 28182499 HUZZVDCDICRUNN-GATIEOLUSA-N 494.374 6.997 30 40 JKEB O=C(COc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccc(F)cc1 33437726 XEIRKXXKMFORSE-UHFFFAOYSA-N 494.950 5.198 30 40 JKEB O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)o1 33958495 PJJVLTAIJSGZHV-YZSQISJMSA-N 484.520 5.220 30 40 JKEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 35143631 FEBHJQLBLDEVIZ-NCAUGAEKSA-N 462.497 5.592 30 40 JKEB CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1 36611426 PJTASBQQCQDFHM-LIMNOBDPSA-N 465.284 5.770 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)ccc3o2)cc1C 38182156 KHGJWHYOWIRGGD-KBVAKVRCSA-N 466.968 7.812 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)ccc3OCc3ccccc3Cl)S2)cc1 59145754 HRXCCOXWQZOUTD-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB Fc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)cc1 59193762 AFSRLCWTAIBBNK-KKMKTNMSSA-N 472.372 7.281 30 40 JKEB COc1cc(/C=N\c2ccc(Br)cc2C)ccc1OCc1cccc(C(=O)O)c1 59248986 MVVHMMOSEPSGKT-MXAYSNPKSA-N 454.320 5.794 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(Cl)cc3Cl)sc2-c2ccccc2)c(C)c1 59474894 ODIFGHIUWKEUJJ-MZJWZYIUSA-N 452.410 7.847 30 40 JKEB COC(=O)c1ccc(Cl)c(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c1 59679494 MCYCGISBHCNOJS-AUEPDCJTSA-N 485.186 7.037 30 40 JKEB COCCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(OC)cc1 100359292 PEAXAMUCQHTBCX-DRSSFZSDSA-N 497.620 5.949 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102489403 KKZNKWXYHQVGOS-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102541789 KITBKYIPNOKTST-YFVVEFNMSA-N 497.591 5.811 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102863980 BEHJXNNJZXWHCR-LFVOPCPISA-N 454.935 5.048 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102879692 VEMXKHVSYKBMCT-JBCNATCCSA-N 476.529 5.952 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102930903 CVQLEJBKECUKBG-MOBKVPTQSA-N 458.514 5.679 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 106707601 MGWBBJMCCJRARN-UNOMPAQXSA-N 472.360 5.015 30 40 JKEB C=CCOC(=O)c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1 226327327 PSNGOEHINNRAQN-UHFFFAOYSA-N 460.151 6.076 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]3CC[C@](O)(C/N=C\c4cc([N+](=O)[O-])ccc4O)[C@@]3(C)CC[C@H]12 253499077 COCUESNLFPKATM-DRCPMTMFSA-N 454.611 5.883 30 40 JKEB biogenic C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OCC 408571289 OGULEKDBPYDYAB-QHCPKHFHSA-N 484.578 5.048 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)SC1=S 408577830 UPGFJHJTNVMEPA-LSCVHKIXSA-N 479.410 5.398 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 408596370 RUMRGDNNWGHBNV-UHFFFAOYSA-N 498.530 5.946 30 40 JKEB CC/N=C1\S/C(=C\c2cc(OCC)c(OCc3ccccc3)cc2Br)C(=O)N1CC 408858846 TZSHPOMYUMGZLG-LGHZWSLZSA-N 489.435 5.739 30 40 JKEB C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 408892939 ATTQTMMVHLEMTR-UHFFFAOYSA-N 493.647 6.584 30 40 JKEB CN(C)c1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1Br 408913226 SFHUZKUXKJNVJM-YWQSIKCOSA-N 492.442 6.319 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1C 408960205 JNONVNQNHLGBJG-HMAPJEAMSA-N 450.007 6.510 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1 408960743 IJPZJCUEBYXYDD-CNHKJKLMSA-N 478.288 6.192 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)o1 409077961 GTZUVOLWMUACPV-FYDYWCEBSA-N 463.559 6.698 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)oc(-c2ccccc2)c1-c1ccccc1 409143478 GTIOGRAFQUABMN-KBVAKVRCSA-N 493.906 8.057 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1NC(=O)c1ccccc1 409211583 OLYIWEDDTZJHAF-MOSHPQCFSA-N 495.402 5.143 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCc1cccc2ccccc12 409211713 OHHNULHFUBNPTH-WKULSOCRSA-N 450.365 7.793 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccc(C)cc1 409214544 XYTWPOKZDMXLBE-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S/C1=N/c1ccc(F)cc1 409230904 HHCHORJBSXLTRI-XNMVVWAFSA-N 476.529 5.727 30 40 JKEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC 409295421 QTVZVNBRKOKDDH-IBGZPJMESA-N 491.588 5.056 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(C)cc1 409343806 HXDKJLBPHCFQMM-UHFFFAOYSA-N 461.360 5.072 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1OCc1ccc2c(c1)OCO2 409403028 KHGZHXDIRPOPHC-UHFFFAOYSA-N 475.504 5.253 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(F)c1 1531235830 CYJPWKKMUYSGNS-IXORVSQSSA-N 471.374 5.294 30 40 JKEB C=C(C)[C]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 1560405191 HZPXBEXLZMRSJT-ZEZPUBLKSA-N 453.687 7.256 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)sc2c1CCCC2 866484 DXUYVTSSAWCGAQ-RHSMWYFYSA-N 477.537 5.669 30 40 JKEB Cc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 985251 HBARLUBOCMXGNF-YKGWIAGDSA-N 480.564 5.760 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(N4CCOCC4)o3)c2C(=O)Nc2ccccc2)C1 1096459 FHJVMZJAXHUQMQ-WWSGVFNASA-N 491.657 6.332 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 1431260 DRXJMGOZDSMJOZ-FNZWTVRRSA-N 490.024 6.507 30 40 JKEB COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC 1440483 SNRUBGGWYUCTPL-HZAQMHFWSA-N 492.575 6.328 30 40 JKEB O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)S/C(=N/c2ccccc2F)N1C1CCCC1 2177483 UEUMTYNOQHBLPJ-JZMGEEQNSA-N 484.394 6.616 30 40 JKEB Cc1cc(C)cc(N2C(=O)N=C(O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)c1 2298809 FXNPKXOOUFGMNR-LPYMAVHISA-N 498.608 6.030 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3C)n2)cc1 6245945 HPAXPOBOUMJSAX-UHFFFAOYSA-N 498.051 7.597 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)cc1OCC 8432723 TYKZFOMOTCGBHO-XDHOZWIPSA-N 455.352 5.527 30 40 JKEB CC(C)(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1 8439990 OLMLJFBXZUAUIL-UHFFFAOYSA-N 477.633 7.316 30 40 JKEB CCOc1cc(/C=C2\CC/C(=C\c3cc(Cl)c(OC)c(OCC)c3)C2=O)cc(Cl)c1OC 8444334 NWHJSFVYKKQPEA-BEQMOXJMSA-N 477.384 6.638 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)OC(C)C)n2)cc1 8445813 HZOCGZAATFJEGB-UHFFFAOYSA-N 452.963 5.993 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccccc1F)c1ccc(F)cc1 9046912 KMXRAGPXFJBIOW-FQEVSTJZSA-N 466.440 5.497 30 40 JKEB Cc1cc(C)c(C(=O)/C(=C(/S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1C 9403328 LMMGQONIUATIPL-UHFFFAOYSA-O 457.591 6.265 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1 9411358 XGCGUXPBAZEMKX-JOCHJYFZSA-N 450.491 5.236 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)[C@H]2c1ccco1 9504742 FSJAXWYTLXGIPC-MHZLTWQESA-N 490.003 5.866 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OS(=O)(=O)c1ccccc1 9668265 FQZPDQIYJKMABV-YZSQISJMSA-N 493.610 5.731 30 40 JKEB CN1C(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 9846371 XABJFHYPAIZFLF-PUBOWXGGSA-N 476.307 5.602 30 40 JKEB Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 12563096 GNODIPDGVTVJOX-JOCHJYFZSA-N 475.017 6.644 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@]12CC1=C(O[C@@H]2c2ccccc2)[C@@H](C2=CCCCC2)CCC1 12653773 CEWFKTJMXFUPQH-MJAQCUEBSA-N 450.622 8.136 30 40 JKEB biogenic CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1 13423977 QAZMAJFAPFCGGN-UYNMVUAKSA-N 484.597 5.125 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c1C 16362427 YDZNLVKLVCJFQX-MNBJERMJSA-N 481.665 7.654 30 40 JKEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc1 17307585 KNRIJXLXKKYCHT-NRFANRHFSA-N 477.561 5.577 30 40 JKEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccco2)cc1 18118166 RVLSHSCGASENCK-UOODYVSWSA-N 469.950 5.102 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1 18178951 OBKLFTRSMQPSCU-AFJIDDCJSA-N 486.999 6.659 30 40 JKEB N#Cc1c2c(c(N3CCN(Cc4ccccc4Cl)CC3)n3c1nc1ccccc13)CCCC2 19911731 AZTHPGNBPLOCNU-UHFFFAOYSA-N 455.993 5.214 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(C)cc2)cc1OC 22741578 JGTSNALUAOPDSH-OPAMFIHVSA-N 484.478 5.038 30 40 JKEB Clc1ccc(CN2CCN(/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)CC2)cc1 25326483 UZJCXYKKLOXLRZ-WPWMEQJKSA-N 462.022 5.406 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc(C(C)=O)c1 28615385 QVTGIBQDJWFRIT-QDJRPKQISA-N 451.617 6.054 30 40 JKEB CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O 36612678 QGGQOJJHALPEAE-UHFFFAOYSA-N 475.566 5.290 30 40 JKEB Clc1ccc(COc2ccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)cc1 59500242 GLKIAVZAJYJQJQ-AJBULDERSA-N 463.968 7.522 30 40 JKEB C[C@](F)(OC(F)(F)Br)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100502137 RYSNCKZGOWLIRE-REOHCLBHSA-N 476.986 5.669 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c(C)c1 102707605 OPYPNRBAVKOSDN-AYWGPLOBSA-N 462.571 5.252 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)o2)c1 102712119 UVMFWKRATGODIL-MRJHHRETSA-N 460.511 5.141 30 40 JKEB C=C1C(=O)O[C@@H]2CC(=C)[C@H](OC(=O)c3ccccc3)CC/C(C)=C\[C@H](OC(=O)c3ccccc3)[C@@H]12 104154608 HJHCKVJSRQVHKT-STAHRIDNSA-N 472.537 5.222 30 40 JKEB O=C(O)c1ccc(Cn2cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3ccccc32)o1 408542381 ISHKBIBUUCSSBJ-VTNSRFBWSA-N 478.592 7.199 30 40 JKEB C#CCOc1c(Br)cc(CNc2ccc(Br)c(Cl)c2)cc1OC 408558157 QFJXEWHUMKCTAK-UHFFFAOYSA-N 459.565 5.498 30 40 JKEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OCC 408565206 BHQQOHIHMXUZOB-NRFANRHFSA-N 474.970 5.303 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1ccc(F)cc1 408739671 YYESEWZYHCBFNR-CFRMEGHHSA-N 496.991 6.657 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 408740298 JWINEIZSYKCRLG-GZZLJNBRSA-N 470.572 7.739 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC)c(OCC)c1 408840515 CENXFAWNSRANBR-NRFANRHFSA-N 467.949 5.269 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2c3ccccc3cc3ccccc23)sc2c1CCCC2 408854660 AWSYFLQQTPUKPA-MNBJERMJSA-N 464.590 7.207 30 40 JKEB Cc1ccc2nc(Sc3ccc(/C=C4/SC(=Nc5ccc(F)cc5)NC4=O)o3)[nH]c2c1 408964943 ITODUXNHXMNVRR-WOJGMQOQSA-N 450.520 5.646 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Br)ccc1OCc1ccccc1 408965245 JNRZNWOXWLHWJH-FYJGNVAPSA-N 483.362 6.059 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2c(OCC)ccc3ccccc23)C1=O 409053207 MWTCWIXXPJUSCD-KQWNVCNZSA-N 487.577 5.408 30 40 JKEB CCCOc1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccccc2)cc1 409203501 YICCBWWTZWJQLG-MFKUBSTISA-N 489.207 7.543 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1OCC(=O)Nc1ccccc1 409217164 SUSKTMIKURHMAM-DHRITJCHSA-N 457.755 6.179 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1Cl 409218636 WROHUJCCAQVIPF-OCSSWDANSA-N 478.375 8.124 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(F)cc1 409246081 DPELEGVEPUSQLS-FYCBZXFJSA-N 451.479 5.926 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1C 409293610 ZBWYKBLEXOMZNT-UHFFFAOYSA-N 486.575 6.716 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)o1 409300047 WUUYPZVETYVNOO-UHFFFAOYSA-N 456.502 5.140 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3C(C)C)c(OC)c2)SC1=S 409328894 BZMBDIHSFRFAJQ-HYARGMPZSA-N 482.627 5.223 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1OCC 409331829 OIPYLPWWPUTZHE-LDADJPATSA-N 492.391 5.405 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409342749 CBVJAIDHWGWXPA-UHFFFAOYSA-N 471.026 5.859 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1 1531169801 OTFQKMHVEGLVAX-ZMFRSBBQSA-N 494.345 5.297 30 40 JKEB Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(F)cc1 1531384933 ODMYVUFYRZSFHA-HNSNBQBZSA-N 486.550 6.396 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1 647888 MKWKFDDFYPNYIZ-NDEPHWFRSA-N 489.612 5.730 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)cc1 1413493 YUVOGZBZQXHSNH-AREMUKBSSA-N 482.536 5.006 30 40 JKEB C=CCN(CC=C)C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C)cc(C)c21 2083425 FURPUHUCDZQTTE-MHZLTWQESA-N 450.626 6.627 30 40 JKEB COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1 2205244 BEFYJFHEIFDEDD-MEFGMAGPSA-N 463.950 5.278 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N 2273881 JGXSHQPIXJEUSU-VJTSUQJLSA-N 479.719 5.880 30 40 JKEB O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@H]1c1cc(Br)cc2c1OCOC2 2345453 MIXDYKIYNVFIAV-ZEQRLZLVSA-N 467.315 5.217 30 40 JKEB 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=O)[C@@H]5CC[C@]43C)[C@@H]2C1 4097830 QMHCWDVPABYZMC-MYPRUECHSA-N 470.694 6.413 30 40 JKEB biogenic,in-vitro CCCOc1c(I)cc(/C=N/Nc2nc3ccccc3s2)cc1OC 8722657 WLSSFCDTFOMANG-RGVLZGJSSA-N 467.332 5.144 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)c2C#N)C1 8831580 XGCOOHBAYLNPBT-KDHUCADRSA-N 458.052 5.951 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 8973719 XABOZNCHLSWGLU-JOCHJYFZSA-N 458.514 5.835 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)cc2)cc1 9056411 VQCFCCAEYVOOSY-ZCTHSVRISA-N 496.035 8.156 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/NCc3c(Cl)cccc3Cl)c2C)cc1Br 9196229 ZRQWZKUNWIXBNV-OPEKNORGSA-N 465.222 6.596 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1)c1ccc(OCc2ccccc2)cc1 9244012 IJWKESUNDADJON-HHHXNRCGSA-N 492.531 5.145 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2[C@H]2OC(=O)c3ccccc32)cc1 9312503 XAASOXOJJGCMOH-WDYNHAJCSA-N 493.607 6.238 30 40 JKEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 9461027 CHRGKAPEURNTEW-PZVJUEDKSA-N 467.418 6.027 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2)cc1 9482359 JUWPBHBNTJIQNL-GDLZYMKVSA-N 481.596 5.950 30 40 JKEB CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 9601446 NEKKYLAULPIWEF-HZVWYJMBSA-N 473.598 5.288 30 40 JKEB N#Cc1c(Sc2cccc(C(F)(F)F)c2)nc(SCc2ccccc2)nc1-c1ccccc1 12960120 ZQNZNJWEDPXREB-UHFFFAOYSA-N 479.552 7.478 30 40 JKEB C[C@H]1CC2=C(C[C@H]1/C=N/n1cnc3c([nH]c4ccc(Br)cc43)c1=O)C(C)(C)CCC2 13811692 VAZLUDCPUSTMNI-NVAPRDRSSA-N 467.411 6.027 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(C(=O)OCC)cc1 15945272 PYCJXCIHJLGTOY-NRWSLJCXSA-N 467.616 5.638 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 16736609 BESAIIZVOOOXJN-JOCHJYFZSA-N 471.538 5.100 30 40 JKEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC(C)C)c(C)c1)O2 16741296 FONBAQPLGBCLQP-YUMHPJSZSA-N 494.547 6.038 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccncc1 16807844 ZAAVSOOELRBYDP-UHFFFAOYSA-N 485.569 5.555 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 19848578 CNKBYHRCTIVFQD-HSZRJFAPSA-N 456.369 5.747 30 40 JKEB O=C1CC(c2ccc(F)cc2)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 20674372 KBORWOBKWGOZAF-UHFFFAOYSA-N 454.545 5.071 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 25181699 AJQLQMXEWRSXQY-SANMLTNESA-N 494.632 5.271 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1F 26458883 KEIXZPRNPLUGSA-QHCPKHFHSA-N 463.505 5.503 30 40 JKEB COc1cc(/C=N\NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1ccc(C)c(C)c1 33582807 ZFOMHNPGRQYBLY-YUMHPJSZSA-N 484.021 5.744 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 35494088 QGJZLNKBHJESQX-SDKNVYGNSA-N 456.711 7.090 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(=O)N1CC 59104773 VMIZQCUEVLBAOD-AYJRXSIJSA-N 479.429 6.283 30 40 JKEB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1 59179620 NLFUFIVFFMRTES-UHFFFAOYSA-N 482.631 5.623 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2ccccc2)cc1 83308966 YFEGGCFALREALF-MOSHPQCFSA-N 455.366 6.464 30 40 JKEB O=C(O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 100444147 KQTLIMYWKGMDCA-UZWMFBFFSA-N 476.963 7.914 30 40 JKEB CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(OC(=O)c3ccccc3)cc2)C(=O)C1 100499560 LLOOGCUEOKPLRT-VWLOTQADSA-N 488.580 5.765 30 40 JKEB CCc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4Cl)cc3)C(=O)N2C)cc1 101508199 BVQWQTZXGLDDRN-DOGKOTLKSA-N 463.002 6.715 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 103534365 BVWZBFILBHXZRP-RSXGOPAZSA-N 465.380 7.109 30 40 JKEB COc1ccc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc1OCc1ccc([N+](=O)[O-])cc1 113834843 RKESEUATFULEEX-LPYMAVHISA-N 495.944 5.727 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@]12C 118918232 JONQQBBGRRVNNS-VPFIOQRTSA-N 466.622 5.436 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 214800747 ZWHYONBCTICVJX-UDWIEESQSA-N 464.370 6.193 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)S/C1=N/c1ccccc1 223511684 MVULTCJVSIMOSB-PSRSWHCHSA-N 473.686 7.419 30 40 JKEB CCCCCCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1 408721530 JFYJHBNRHSCEFQ-LXFBAYGMSA-N 455.639 6.690 30 40 JKEB CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)ccc1OCc1ccc(C)cc1 408726177 QSNXZILIQIEPLL-VTNSRFBWSA-N 490.559 5.855 30 40 JKEB COC(=O)c1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1 408811301 BBWSIBXDDLCPCX-QFEZKATASA-N 492.560 5.239 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408813682 DMYDLCVABQTDAO-JLPGSUDCSA-N 471.534 5.933 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1 408854709 BMCFDNNLXYDLQU-MFOYZWKCSA-N 462.756 5.205 30 40 JKEB CCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCOC)C2=C1C(=O)CC(C)(C)C2 408897718 NWOWWOQFTSKGAB-UHFFFAOYSA-N 465.634 5.807 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3cccc4ccccc34)C(=O)N2C(C)C)cc1 408911062 ITTIDFMPQKFJIQ-KQDKSACUSA-N 492.644 7.740 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)N1CC 408928630 COAJZPAGEASDEF-LVKIEVKJSA-N 479.827 5.994 30 40 JKEB CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(Br)cc1 408960654 NLUNMAPNGDWLEM-OIBHPTRJSA-N 456.409 5.673 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)SC1=Nc1ccc(OC)cc1 409009804 IGCYFCIQGOIPIL-DRIWLZCMSA-N 452.507 5.345 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1)c1ccc(F)cc1 409010038 JHSRBKGBAOXYNM-DHRITJCHSA-N 471.510 5.302 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC 409054147 RWFCHGVMRBBPFT-UYRXBGFRSA-N 463.914 5.168 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1cccc(F)c1 409085565 ZYABRROLSCNADE-NDENLUEZSA-N 451.881 5.801 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)ccc1O 409086098 QDLJPDUZJZDFPW-LMXQCESDSA-N 499.419 7.133 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)S/C(=N\c2ccccc2)N1c1ccccc1 409128044 HJDUTXNEWBWTJQ-ULVCWHGLSA-N 459.546 5.471 30 40 JKEB CCOc1cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 409146237 RUFZWWOCADCZAQ-DEOSSOPVSA-N 492.984 6.000 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(=O)N1CCCC1 409154693 OCZRJNUJMWCKTF-ZNUIVASASA-N 479.646 5.531 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)S2)cc1 409200743 IUZYPLUBDWYCID-KOEQRZSOSA-N 469.566 5.621 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1cccc(F)c1 409201731 NNMYDDBBLHNMAW-UVHMKAGCSA-N 476.773 7.278 30 40 JKEB O=S(=O)(Oc1ccc(Br)cc1/C=N/c1ccccc1)c1ccc(Cl)cc1 409204356 GHKLAHJCNFDAMZ-LPYMAVHISA-N 450.741 5.621 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409309040 AITOUZGXRATKQT-UHFFFAOYSA-N 498.421 5.885 30 40 JKEB CC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 409335380 WLYLDGCQCIOIQZ-JOCHJYFZSA-N 467.934 5.807 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 409337854 XUEKDHUYVOOVMY-LPYMAVHISA-N 482.363 6.747 30 40 JKEB C=C(C)[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(CC(=O)O)ccc1OCCCC 585263907 DXJJKPYGXFGKBD-JIDLEAGBSA-N 485.064 7.752 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1 2188114 WKUMBBGXGMHRHC-BNUIPMERSA-N 463.400 6.875 30 40 JKEB C#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N(CC)CC)cc3)c3ccccc23)cc1 2196476 DETRWYVHXNLHFG-UHFFFAOYSA-N 450.542 5.534 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccc(Cl)c1 2446629 TYKUVWCTHAJCLM-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(Nc3ccccc3)cc2)c1O 3035766 BNHYDOWWYKKGHZ-ZMOGYAJESA-N 490.195 6.810 30 40 JKEB N#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Sc1cccc(C(F)(F)F)c1 3104544 XWQWDIVNJUZPKJ-UHFFFAOYSA-N 466.406 6.999 30 40 JKEB C=CCc1cccc(/C=N/c2cc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc2Cl)c1O 3146175 QWGPVXPNTCISJB-VULFUBBASA-N 475.397 6.287 30 40 JKEB C[C@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)C1CC1 3444384 XJULBTNREASYJB-MUUNZHRXSA-N 496.592 5.079 30 40 JKEB N#Cc1ccc(/C(Cl)=C\c2ccc(/C=C(/Cl)c3ccc(C#N)cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 3844960 MGZQRVWLAREXGQ-VGENTYGXSA-N 491.290 6.720 30 40 JKEB O=C(Nc1ccc(Br)cc1Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8396246 BCAWFCLHUBGLIU-UHFFFAOYSA-N 496.949 5.618 30 40 JKEB Cc1cc(C)c(C#N)c(SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)n1 8415689 FQOBRNHAXUHRPJ-UHFFFAOYSA-N 471.529 6.511 30 40 JKEB O=c1c(/C=N/c2ccccc2-c2ccccc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1 8694662 AVNRXIKJROGPOD-CCVNUDIWSA-N 464.472 6.212 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 8694716 WVNIZXFKUSIINO-MUUNZHRXSA-N 497.664 7.099 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)C=C1c3cc4c(cc3CCN12)OCCCO4 9043928 GTSSQBIJYQCGPL-HXUWFJFHSA-N 478.386 5.614 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1CCC(C)CC1 9128521 BMSSSWDOYSSTHR-OAQYLSRUSA-N 476.646 5.449 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl 9174023 YQHLKDQNJBWEHQ-MOBKVPTQSA-N 491.415 5.074 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9186587 USZUFPMAJVORCU-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 9186614 TVDAMGVGORVIFT-QFIPXVFZSA-N 490.968 6.050 30 40 JKEB O=C1/C(=C/c2ccc(F)cc2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 9420086 HKEOFAMRPRWWEQ-ONUIUJJFSA-N 451.453 6.779 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9506993 AIIVVNQQPMPVBN-DEOSSOPVSA-N 474.557 5.852 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl 9602053 KADVACVHEHREAK-WRHNGFHOSA-N 491.418 7.304 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccc(OCc2ccccc2)c1)OCO3 12349609 MTFMHSHTABYFME-MHZLTWQESA-N 453.538 6.195 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(CC(C)C)C2=O)o1 12466290 DSCXRPOZTSGDTE-MKRFAJQFSA-N 477.542 6.123 30 40 JKEB O=C(Cn1cc(/C=C2/Sc3ccccc3C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2 15230449 UEIRFYJYQWZTQD-BHGWPJFGSA-N 454.507 5.338 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)c1 15932164 VZBDZRSOKCCNIY-MTJSOVHGSA-N 470.425 6.909 30 40 JKEB Fc1c(F)c(F)c(N/N=C/c2c(OCc3cccc4ccccc34)ccc3ccccc23)c(F)c1F 16185339 CCKGOHSVPDYYHL-HBHSWBPBSA-N 492.447 7.714 30 40 JKEB Cc1cc(C)c(-n2c(C)cc(/C=C3/S/C(=N/c4cccc(Cl)c4Cl)NC3=O)c2C)c(C)c1 16267581 FQBSHPJNSJTVCC-CIAFOILYSA-N 484.452 7.218 30 40 JKEB Clc1ccccc1-c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)o1 16490572 RTFCDNZHFUZJQX-PKAZHMFMSA-N 473.968 5.965 30 40 JKEB CCOc1cccc(/C=N/c2ccc(N3CCCCC3)c(Cl)c2)c1OCc1ccc(Cl)cc1 16693322 OIEJYVRQACGAEG-UXHLAJHPSA-N 483.439 7.712 30 40 JKEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 17173019 GLPXUQPDTISTAI-HSZRJFAPSA-N 499.636 5.828 30 40 JKEB CC(C)(C)c1ccc(CSC(=N)N/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)cc1 17884954 UZHGXXNJHKPIPL-RMLRFSFXSA-N 456.615 5.693 30 40 JKEB O=C1/C(=C/Nc2ccc(F)c(Cl)c2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575783 RZWUWTBELHAUHD-ZDLGFXPLSA-N 466.918 5.166 30 40 JKEB Cc1cc(C)cc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)c1 28219437 WUGGYSCKIKZKDM-CCVNUDIWSA-N 462.018 7.170 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984461 ZOOSHOWIEXWUFO-UHFFFAOYSA-N 457.910 5.528 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984462 JMNIEZUHVZMRCE-UHFFFAOYSA-N 457.910 5.528 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2Cl)cc1OC 33541568 XBOBFCBTMXCVHY-XMMPIXPASA-N 495.934 5.317 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 59427524 ZZRMCSAZUPJIGD-AJBULDERSA-N 492.966 7.819 30 40 JKEB CCCCCCCCCOC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 70669958 HHHLULUHBGEEKM-ZLOLNMDISA-N 466.659 5.999 30 40 JKEB biogenic Cc1cccc(NC(=O)CN2C(=O)/C(=N/Nc3c(Cl)cc(Cl)cc3Cl)c3ccccc32)c1 100146487 ISAJDBUUVAFPLN-SGWCAAJKSA-N 487.774 5.757 30 40 JKEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 101313980 LAJZFQBDPJUKPV-NPJIAGGLSA-N 466.493 5.327 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Cl)c2)cc1Cl 102506689 UADPDGNCEKLQJF-WOOAAIBNSA-N 489.380 5.702 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)cc1 102710701 LFCLULPTFCUJDX-NPJIAGGLSA-N 491.971 5.296 30 40 JKEB O=C(c1ccccc1)N1C(=S)N(c2ccccn2)C(=N\c2ccccc2)/C1=N/c1ccccc1 103710924 WYXBGZIUFLMIHM-CHGLVIDESA-N 461.550 5.789 30 40 JKEB COC1(OC)[C@]2(Cl)C[C@H](CC#CC(C)(C)Br)[C@]1(Cl)C(Cl)=C2Cl 104832933 GCKPGMDLCQIZGI-HERUPUMHSA-N 451.015 5.220 30 40 JKEB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)O[C@H](c3ccccc3)[C@]23CC/C(=C\c2ccccc2)C3=O)cc1 105365015 RKBDOAXHCTZDTQ-CWDKWPPSSA-N 494.631 6.862 30 40 JKEB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1C(=O)C=C(Cl)C(=O)[C@@H]13 105366784 RBMXOEUCEBPGAY-IPXQNMCUSA-N 459.026 5.491 30 40 JKEB CCCCN(CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1 112010096 TZTLZNBDIPWFAL-SQHAQQRYSA-N 486.678 5.419 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 113863025 ZQFOOLZEJSGKDN-OUKQBFOZSA-N 471.778 6.976 30 40 JKEB 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=O)[C@H]5CC[C@]43C)[C@@H]2C1 145064542 QMHCWDVPABYZMC-AHJCBHEUSA-N 470.694 6.413 30 40 JKEB biogenic,in-vitro C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498480 UFEOZIHXJCYSMW-VWLOTQADSA-N 450.941 5.094 30 40 JKEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2cccc(Cl)c2)cc1 226029739 FSZTWXOPAGUKCU-UHFFFAOYSA-N 494.016 5.033 30 40 JKEB Cc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)cc1 408729757 CMARNTQJGNBMKG-RUMWWMSVSA-N 491.432 8.633 30 40 JKEB CCCOc1ccc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc1OC 408921472 NIBSUUZUAPPTAT-UHFFFAOYSA-N 485.624 6.140 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408936454 JVTVMNAYXKPNIQ-XQPPUJSCSA-N 466.625 7.760 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1C 408961379 SHFMAQMIYUTSOU-BKUYFWCQSA-N 484.452 7.163 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)c2C)cc1C 408979347 BVLVKYSYYFEULM-HNSNBQBZSA-N 495.692 7.332 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(O)c(Cl)c1 409041444 VYESHRUWOPDZNR-UHFFFAOYSA-N 492.399 5.469 30 40 JKEB Cc1cccc(COc2ccccc2/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c1 409086048 YDCQVJXPODMIKR-ULDKVWMHSA-N 491.056 7.487 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409096935 MPLZTHNLYNYNIE-YPXUMCKCSA-N 468.248 6.027 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)SC1=Nc1ccccc1 409097155 FYCNFCKECQCOTO-CLFKIUQGSA-N 495.069 7.132 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)o1 409224025 JZFIYOJQZDXUHO-SRZZPIQSSA-N 493.338 5.500 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)S2)c1 409233684 HHLMWVWFMUWQCA-MFKUBSTISA-N 455.558 6.337 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)S/C1=N/c1ccc(F)cc1 409241197 JIYAXCVGSVKRQM-CSBWODFHSA-N 491.588 5.952 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc2ccccc2c1 409321874 HMHADTOZFPVNOO-UHFFFAOYSA-N 499.412 6.328 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409355053 IQFJGHBTCKIMPJ-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1cccc2ccccc12 409406629 KOAAVJVWPIKIDH-XQOBHTRLSA-N 459.549 5.292 30 40 JKEB C/C=C/C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1 503909184 YYWAAMFXRSFWRH-PAUOKLQGSA-N 454.739 8.804 30 40 JKEB CC[C@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531384963 POKLBEWSNOICJV-ADXYVXIDSA-N 457.530 5.140 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OCc1ccccc1 1134718 RQGYLJXDHNPZEM-ADCSMLMYSA-N 468.553 5.497 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cc1 1411033 YYRNXJGGCXRWMK-SANMLTNESA-N 484.527 5.527 30 40 JKEB CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cc(Br)cc(Br)c2O)c1 1923992 PQKCQBSTPLKXIZ-ODCIPOBUSA-N 461.581 6.324 30 40 JKEB N#Cc1ccc(-c2ccc(OC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)cc2)cc1 2647135 NXANRHOAEISADB-MHZLTWQESA-N 480.951 6.345 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)c(C)c1 3266828 TXTXUGLOQGKXIA-UHFFFAOYSA-N 468.582 5.042 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)c(Br)c2)C1=O 8395912 USUHBKCRNOZQDH-ATVHPVEESA-N 460.349 5.001 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1OC 8451132 CDEOMPGTXGGSMY-UHFFFAOYSA-N 490.610 5.180 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 8817867 GXQVCJBTVJLSEY-UKILVPOCSA-N 479.349 6.395 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)C)cc2)sc1C 9008709 ITYYJSQQZFIHQJ-OAQYLSRUSA-N 466.990 6.320 30 40 JKEB COc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 9011827 LOXYLUSEEKZRME-QFIPXVFZSA-N 475.911 5.121 30 40 JKEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9073691 WLKQWXQMHPCOMD-QHCPKHFHSA-N 498.560 5.483 30 40 JKEB N#C/C(=N/Nc1ccc(Cl)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 9075666 YLSJSQJVYLAJMG-QQXSKIMKSA-N 485.750 5.672 30 40 JKEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc(-c2ccccc2)cc1 9095309 YDWQVSSNCXVNOJ-UHFFFAOYSA-N 455.514 5.249 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(Br)cc1 9145680 AGDIWABUIFDWAE-UHFFFAOYSA-N 455.208 6.493 30 40 JKEB Cc1nn2c(c1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(OCc2ccccc2)cc1 9427083 JBRUYWUWMDFGHH-GDLZYMKVSA-N 461.565 6.460 30 40 JKEB CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 9428416 JPFOKGQLDJGZRP-ZMRQUTOFSA-N 468.381 5.893 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@H](O)C[S@](=O)Cc1ccccc1 9761307 WTDHSKFUWXVDGD-IWAYBZMOSA-N 482.574 5.102 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 9781036 RNZNCGKXWOKMQE-QFIPXVFZSA-N 486.641 5.741 30 40 JKEB COc1ccc(OCCCOc2ccc(/C=N/Nc3nc4ccccc4s3)cc2OC)cc1 12467201 DLLMCGOTDFURIN-YZSQISJMSA-N 463.559 5.607 30 40 JKEB C=CCn1c(S[C@H](c2ccccc2)c2ccc(Cl)cc2)nc2sc(CC)cc2c1=O 13109054 QFSUOCDXMJUJMV-OAQYLSRUSA-N 453.032 6.742 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)c1ccc(Br)cc1 13112987 BDBIWMRGRMVRCR-MRXNPFEDSA-N 472.408 5.478 30 40 JKEB Clc1ccc(/C=N/Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(Cl)c1 13305296 HVPPRERXBHUSJN-PCLIKHOPSA-N 462.429 5.385 30 40 JKEB C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]12 14089765 YIMHGPSYDOGBPI-TYAKMKSUSA-N 470.694 6.269 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(Cl)c1 15946583 ULGPISIPZWPPAN-YJOHERITSA-N 460.024 6.123 30 40 JKEB C=CCn1c(CSc2ccc(C)cc2)nn(CC(=O)c2ccc(Br)cc2)c1=S 16769580 XMRJUUYYQGWWHJ-UHFFFAOYSA-N 474.449 5.846 30 40 JKEB COc1ccccc1CN/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 20761396 SDYYRRXQWOAYPF-ZMOGYAJESA-N 470.323 5.069 30 40 JKEB C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)C(C)C 43356690 JAIDDVHUAQNJDH-AWYYEBERSA-N 486.737 6.450 30 40 JKEB biogenic C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C(=O)N1C 59104105 JWDBFXSFAKFHLA-RHFGJHFGSA-N 486.218 5.867 30 40 JKEB CCCCCCCCC1(CCCCCCCC)c2cc(CC#N)ccc2-c2ccc(CC#N)cc21 100299167 VTJIYULLACOGPJ-UHFFFAOYSA-N 468.729 9.586 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 101072462 ZCSQZGJXOIYOEP-YDJIHCHBSA-N 483.749 5.119 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102496112 FHUYVPKNZCDCNQ-WOOAAIBNSA-N 454.935 5.048 30 40 JKEB O=C(/C=C1\Nc2cc([N+](=O)[O-])ccc2N\C1=C\C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 102895747 KXPTXHUBDIOEAZ-RCTYKDGCSA-N 480.307 6.273 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 103129395 HYQRZAGPFCCJDU-NXLSWJSLSA-N 485.024 5.201 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1OCC 106897362 LVZMAEIWGUQKMF-LSOGNMMWSA-N 493.691 6.279 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCC 205702347 NQUYFMSXSCUXPP-KGENOOAVSA-N 468.531 5.357 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)S2)cc1 408764220 SKNVQSFCCQUJBW-FYJGNVAPSA-N 467.388 6.472 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c1C 408875326 JLIUHXBQLNNVIC-YDLIYWQQSA-N 497.708 7.894 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OC(C)C 408893825 GADHLWLNQKHUKU-UHFFFAOYSA-N 486.052 6.499 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Br)c(OCC#N)c(OC)c2)S/C1=N\c1ccccc1 408914416 WQILZEWBDGJTHW-ZMPTXAIYSA-N 486.391 5.374 30 40 JKEB CC/N=C1/S/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C(=O)N1CC 408930554 YOORESURYWCNPQ-NHVGOCBKSA-N 493.398 5.488 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)sc3c2CCCCCC3)c1 408970845 LDYKWUJPAZWEFT-RWPZCVJISA-N 496.032 7.588 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1cccc(C(=O)O)c1 409018847 ZNAJOWCZRFLDJB-VASVRFFCSA-N 496.386 5.562 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)cc(Cl)c1OCc1ccc(Cl)cc1 409037707 UISCMHGYZKADNF-LGJNPRDNSA-N 472.397 7.027 30 40 JKEB O=C(Nc1ccc(Cl)cc1)c1c(/N=C/c2ccc(N3CCCC3)cc2)sc2c1CCCC2 409060034 UVZBTBGUAIPPCK-OGLMXYFKSA-N 464.034 6.883 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 409066528 NIRVCTGDECFBLR-WSDLNYQXSA-N 451.287 5.420 30 40 JKEB C#CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2 409078614 IZPWNPHKMAPFJT-QYJXRTEHSA-N 470.638 6.914 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S/C1=N/c1ccc(OC)cc1 409247141 CAZTZKSFQICGES-SXZIKPQKSA-N 483.387 6.342 30 40 JKEB CC(=O)n1c(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409287109 YOTGTFZZYHFANB-UHFFFAOYSA-N 479.378 5.262 30 40 JKEB Cc1cccc(COc2ccc(Cl)cc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 409298860 PSDDMMXQYBMYJD-UHFFFAOYSA-N 496.792 5.890 30 40 JKEB CCOc1ccc(-n2cccc2C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409313155 HUPNCDJONSAJSY-QGZVFWFLSA-N 493.405 5.744 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409364471 XMDJJSOUJFOJSS-UHFFFAOYSA-N 466.676 6.060 30 40 JKEB N#C[C@@H](C(=O)c1nc(-c2ccccc2)n2c1CCCCC2)c1nc(O)c2c3c(sc2n1)CCCC3 613289888 ORYUHUXWNUYXTA-SFHVURJKSA-N 483.597 5.356 30 40 JKEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2cc4ccccc4nc2O)CC(=O)O3)C1=O 1081801471 BBQXKYBYDNBVFM-ZMPUUUETSA-N 465.461 5.006 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@@H](C)C(=O)O)c2ccccc12 1531291529 RXTMARULSVTDAM-ZRLHMFCCSA-N 495.377 5.155 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 949861 PGKRAKCFFXKFAB-UHFFFAOYSA-N 496.061 5.486 30 40 JKEB N#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1S(=O)(=O)c1cccc(C(F)(F)F)c1 1404364 CKVVATOVKBNZKT-UHFFFAOYSA-N 498.404 5.681 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3ncccn3)c(C#N)c(-c3cccs3)c2C1 1515242 JFBPHDXILOYSNA-OAHLLOKOSA-N 463.632 5.354 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(Cl)c(Cl)c1 3020141 KTJOQXCCLALAMR-AONURPCGSA-N 466.415 5.996 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1c1ccc(F)cc1 4106168 VSQYYJHHIJMIEU-RMEKRLHFSA-N 482.005 6.966 30 40 JKEB CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O 4256524 KCQJYHASKWHRMM-SLEBQGDGSA-N 466.599 5.984 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 6280391 IWZVURPPUQOZGH-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1 6457389 CCVZQZYIFMBYRW-MTJSOVHGSA-N 455.366 6.464 30 40 JKEB C(=N/Nc1cc(N2CCCCCC2)nc(N2CCCCCC2)n1)\c1c2ccccc2cc2ccccc12 8435297 QKMWEZPWKXUMBF-AWSUPERCSA-N 492.671 6.990 30 40 JKEB CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1OCC 8694757 TVACEUUYLGKDOZ-OVVQPSECSA-N 469.549 5.602 30 40 JKEB N#Cc1c(NC2CCCCC2)nc(SCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1 8762239 APSXEQRKDBIKGE-UHFFFAOYSA-N 468.548 7.071 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8838028 MVQJLOVQZAPWMO-OAQYLSRUSA-N 478.932 6.180 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 9302083 XVHIYMPLOIENNY-JOCHJYFZSA-N 456.523 5.396 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3cccc([N+](=O)[O-])c3)c2C)ccc1I 9311169 MDOAMJHQTKKQPM-WSDLNYQXSA-N 459.287 5.666 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)n1 9466504 SXETXQREBPDHCN-KRWDZBQOSA-N 486.544 5.837 30 40 JKEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1C(CC)CC 9713913 WMSMRAIHOLFIHO-PQHDRGKASA-N 499.633 5.251 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 9994384 WFHCEZWYJHTGLI-DEOSSOPVSA-N 476.960 5.611 30 40 JKEB CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1OC 12194655 ARCLZFGZVLFBAZ-JZZXMACJSA-N 467.635 5.381 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OCc2cccc(Cl)c2)cc1 12402404 YCBIKDFZWKJKOO-HHHXNRCGSA-N 458.989 7.141 30 40 JKEB biogenic,in-vitro C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)nc2sc3c(c2c1=O)CCC3 12768782 VINKTPVLZJEAMK-CYBMUJFWSA-N 460.024 5.214 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 13570195 CXBNXTDHZAYIHO-QHCPKHFHSA-N 470.550 5.650 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)oc(-c2ccccc2)c1-c1ccccc1 14408495 BOLIEASMNNSQLC-KBVAKVRCSA-N 493.906 8.057 30 40 JKEB C=C(C)C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C(\C)c1ccc(C(C)(C)C)cc1 16035630 RAEZLDHWKDKEMV-DJRNWNHLSA-N 469.601 6.865 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCCCC3)c(Cl)c2)ccc1OCc1ccccc1F 16214930 DVVFTPWXMLCQHF-STBIYBPSSA-N 452.957 6.808 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(Oc2nc(Cl)ncc2F)cc1 16449140 GGZZJBGYFUUBAU-CXUHLZMHSA-N 461.305 5.606 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1 16734288 RZAOXWHWTMQCHM-DEOSSOPVSA-N 468.465 5.162 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2ccccc21 28182651 RMZUZIOMUIFOOW-WGARJPEWSA-N 453.494 5.400 30 40 JKEB CCCCc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1 32984225 RFNCUNIAVIEABA-UHFFFAOYSA-N 451.975 6.332 30 40 JKEB CN(Cc1ccccc1)c1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N 33324474 ANCKGUAEJLAURP-UHFFFAOYSA-N 464.319 5.784 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 35645863 NIVGQVXNSXJVNP-OEAKJJBVSA-N 482.964 6.348 30 40 JKEB CCOc1cc([C@H]2C(C(C)=O)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1OC(C)C 36611757 KDFIFINQNKJSQI-NRFANRHFSA-N 462.384 5.192 30 40 JKEB Cc1c(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1 59105833 PCVFJISKZGHCSP-ZVHZXABRSA-N 475.976 6.682 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C(C)C)C(=O)[C@@]4(C)CC[C@H]32)C1 71785045 GCNCNCPWKSDMMJ-XSKJEOJPSA-N 450.623 5.921 30 40 JKEB CCCCCCCCN1C(=O)N(c2ccccc2)[C@H](N(O)C(=O)Nc2ccccc2)C1(C)C 97949715 CLOAIKGNVOEWQQ-HSZRJFAPSA-N 452.599 6.317 30 40 JKEB CCCCCCCCCCCCOc1nc(N)nc(OCCCCCCCCCCCC)n1 98005778 ASUANTRWMOHIFW-UHFFFAOYSA-N 464.739 8.053 30 40 JKEB COc1ccc(/C=C2/S/C(=N/c3ccc(C)cc3C)NC2=O)cc1Oc1nc(Cl)ncc1F 98086463 NZIRPDWLEXZRKJ-VXLYETTFSA-N 484.940 5.578 30 40 JKEB COc1cc(Br)c(/C=C2\S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1OC 100318507 HPLRRNSDOTUINU-TWDJDDHFSA-N 495.398 6.275 30 40 JKEB c1ccc(CSc2ns/c(=N\C(=N\c3ccccc3)c3ccccc3)n2Cc2ccccc2)cc1 100839414 INIWGSURDQLBSK-UCOKIVQFSA-N 492.673 6.964 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)[C@H](C)CC)C2=O)cc1OC 101014576 YIQKWHZBHCVCQF-DUVBMXHBSA-N 493.691 6.135 30 40 JKEB COc1ccc(/N=C2/S/C(=C\c3cc(OC)c(O)cc3Br)C(=O)N2CC(C)C)cc1 101080839 MHHICHJIBKSHSK-AQONEFRSSA-N 491.407 5.432 30 40 JKEB C=CCS[C@@]1(Br)NC(c2ccc(OC)cc2)=C[C@@H](c2ccccc2Cl)N1 101320919 CPTFBXUFESZYKD-PMACEKPBSA-N 451.817 5.549 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3O)N(CCc3ccccc3)C2=O)Sc2ccccc21 102140913 KAQZSXIUFHRNMN-SCMILFJUSA-N 473.623 5.999 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102860094 NPOBVZPXEWTCDK-QKJBWNOYSA-N 496.632 6.837 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102862551 YZMIKHZGSSTHRC-ZHHPLPSFSA-N 486.549 5.330 30 40 JKEB CCOc1ccc(/N=c2/scc(-c3ccc(-c4ccccc4)cc3)n2/N=C/c2ccccc2F)cc1 102959991 VAJUNUYHSCDSGT-NEFLKXJKSA-N 493.607 7.536 30 40 JKEB C=C(C)C(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@@H]2C1 118926270 WMDCGNLQYPRTBP-RZQZMIOUSA-N 454.607 5.369 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1CC 408595154 KTNJSDHMOWCBNC-UHFFFAOYSA-N 458.587 5.490 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCc1ccccc1 408852083 HXCQZGHVDFETGH-PCLIKHOPSA-N 496.563 5.286 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(Br)cc1 408935905 FCVZCRYFUMKSPH-LZYBPNLTSA-N 495.167 5.505 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c1C 408960882 PEQPTDIZPIGPJG-HMAPJEAMSA-N 494.458 6.619 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\c3cccc(I)c3)c2C)c1 408968861 ZTYOEJDQYRAKPW-OYKKKHCWSA-N 472.326 5.626 30 40 JKEB COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCc1ccc(F)cc1 408980631 GFAOVQJMIOYUEE-UHFFFAOYSA-N 463.472 5.207 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(N4CCCCC4)cc3)sc3c2CCCC3)cc1 409062476 VLJZVERPFJGUKW-VUTHCHCSSA-N 457.643 6.929 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)c1 409209559 GZMDSCDKWJXTHH-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Br)c1O 409215368 ZTAXDUFWDBFGDT-NDUKVXLSSA-N 461.425 6.388 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(F)c1 409218903 YBUNAKUEOHPQEB-RPPGKUMJSA-N 462.746 6.888 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)ccc1O 409282682 HOYLBIJMWYLWFQ-UHFFFAOYSA-N 485.584 5.881 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccccc1C(F)(F)F 409292487 UGWZAGJZUMGFON-UHFFFAOYSA-N 461.365 5.983 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409348043 PZGGVPBXILRSPB-DEOSSOPVSA-N 491.661 5.445 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409356109 DZLBTQYBBNPNCB-QGZVFWFLSA-N 498.052 5.463 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1 409358882 HNLBCTFMMAZNKA-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2C#N)cc1 882661 IHRHQRMWOINMDL-SANMLTNESA-N 476.532 5.269 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4Cl)nc3c1[C@H]2c1ccccc1 2211002 NRDMGEDFOZKEDB-FQEVSTJZSA-N 456.933 5.612 30 40 JKEB Cc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc21 2399313 YIEZLYNFTPXRIG-CCVNUDIWSA-N 454.921 5.263 30 40 JKEB Cc1ccc(O)c(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c1 3072521 HFRAZEZJXRQPCA-FSJBWODESA-N 454.267 5.864 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3nc4cc(/N=C/c5ccc([N+](=O)[O-])cc5)ccc4o3)cc2)cc1 3144475 ZZGJUHFCTKTSRE-LPHFKDDMSA-N 491.463 6.812 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1 6245746 ZODKKLHPUQIKEO-UHFFFAOYSA-N 484.024 6.658 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 8440071 DOBYDZAPWUHOSS-NDEPHWFRSA-N 475.544 6.566 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 8816906 ZOIYKWPVGXUJKR-DEOSSOPVSA-N 485.024 5.357 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@H](O)C[S@@](=O)Cc1ccccc1 8925887 VELFMEKTXQNGAD-AUSOSSAASA-N 490.675 5.751 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9044027 VVQIJRQWUDFUPP-NRFANRHFSA-N 494.500 5.137 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)cc3)sc2c1 9123693 PVYQFGLRFWPWRO-JOCHJYFZSA-N 490.968 6.050 30 40 JKEB CCCC(=O)Nc1ccc(/N=C/c2c(O)c(OC)cc(Br)c2Br)cc1 9144600 IGNOXLMUUIWRKC-UFFVCSGVSA-N 470.161 5.415 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)Nc1ccccc1)c1ccccc1N2 9264390 GEJMEGJJPOMPMR-MYUZEXMDSA-N 465.509 6.479 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2cccc(F)c2)cc1 9273067 QSENQZLEFIHMDS-ONOMSOESSA-N 482.555 6.145 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 9292431 GAEGGBYOSAHPKA-HXUWFJFHSA-N 452.507 5.081 30 40 JKEB COc1ccc(NC(=O)/C=C2/S/C(=N/Cc3ccc(F)cc3)N(Cc3ccc(F)cc3)C2=O)cc1 9892268 PGDBTIBLJGUDCE-KTDAUIDJSA-N 493.535 5.128 30 40 JKEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OCc1ccccc1 12348162 GKFWEZYPFFDBNC-AREMUKBSSA-N 493.563 5.318 30 40 JKEB Cc1cccc2oc(-c3ccc(/N=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4)cc3)nc12 12462989 NAIXCUMAALZHJI-LQKURTRISA-N 494.463 7.163 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1ccccc1Cl 13476669 VNZQYPVQDVYELJ-KGENOOAVSA-N 464.930 5.459 30 40 JKEB COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC 13568602 QXAUUNMZTMCVMR-HAWMADMCSA-N 462.571 5.753 30 40 JKEB C/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1)c1ccccc1 13770144 KKXGYSQBXRLJOR-RINMNROASA-N 493.567 5.233 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1 16157572 WSLSEPVMWAHCGB-NPLUKTODSA-N 494.572 6.932 30 40 JKEB N#Cc1cc(Oc2cccc(-c3cnc4ccccc4n3)c2)c(-n2nnc3ccccc32)cc1C#N 16545607 JFSCYXXSVGPWSX-UHFFFAOYSA-N 465.476 5.566 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(Br)cc1 16789273 SPADOIYIKBNETM-UHFFFAOYSA-N 450.789 5.751 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 18067795 OZYNYLLYZNXAET-SANMLTNESA-N 458.602 6.025 30 40 JKEB COc1ccc(/N=C2C(=N/c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C)cc1 18100100 ZFHNLUYENHZKDV-QXKKBDLUSA-N 460.559 5.210 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(F)cc1 20196522 IRWUITQQYMGPQR-WKULSOCRSA-N 472.944 5.598 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cccc(F)c1)[C@@H]2c1ccco1 20503307 OJFKESQZSRBSOY-AREMUKBSSA-N 459.521 5.674 30 40 JKEB O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 22574805 BGUCTYNRJKDVKT-CRYYWNKWSA-N 464.956 6.587 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1O 22713061 PTJOCPZZHYRTDY-FBZXEHFWSA-N 476.642 7.006 30 40 JKEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1cccc(F)c1 28617775 UUXNVTSZYXOWLO-DBFSUHOCSA-N 482.943 5.624 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccs3)c2c1 35165059 AYAYADUMBAJTHG-DEOSSOPVSA-N 472.566 5.367 30 40 JKEB CC(=O)O[C@@]12C[C@@H]3CC[C@H]4[C@@H](CC[C@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]45)[C@@]3(C)CC[C@H]1O2 36371737 FXSMCIIJTCSGGX-PCFPIRKPSA-N 458.727 7.766 30 40 JKEB CCCCCCCCCCOC(=O)Cn1c(COc2ccc(OC)cc2)[n+](C)c2ccccc21 38140900 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O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1 102800172 UGAQPHLDQMVISM-IBOXJLQUSA-N 475.751 5.185 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102863534 GUSNSQBUGXWMDE-NHFXJNLRSA-N 468.962 5.438 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102925448 UGCUQDFAOPVILW-AYWGPLOBSA-N 470.550 5.548 30 40 JKEB CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3)N(Cc3ccccn3)C2=O)c1 103459016 URJWWHILNFVFCJ-MVQVBJGYSA-N 492.988 5.098 30 40 JKEB COc1ccc(Br)c(C=Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1O 254614859 CRMMTCNCRHOWRJ-UHFFFAOYSA-N 453.361 6.499 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1 408528060 CGEYHRVCOXKRAB-NHDPSOOVSA-N 489.811 7.117 30 40 JKEB Cc1cccc(NC(=O)COc2ccccc2/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1 408529951 JSOORYDVRWAGLR-HMAPJEAMSA-N 477.973 5.558 30 40 JKEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1Cl 408565622 COOXXDZUKQDJCI-OAQYLSRUSA-N 474.970 5.303 30 40 JKEB CN(C)/N=C(\COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Br)cc1 408734066 HYQFKDYKDPTCQA-AZPGRJICSA-N 467.451 6.262 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)cc1 408765681 XDFDIKWEFBLLFG-NDENLUEZSA-N 468.918 5.589 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)ccc1OCC(C)C 408912612 OEIZTSLMQAUAEM-YCJCGMCGSA-N 452.620 6.306 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCCC 409064670 FCIRJKKGUMBNSU-UHFFFAOYSA-N 491.672 6.528 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(Br)o3)c2C(=O)Nc2ccccc2)C1 409083325 VABVIVPIQIPIKN-ZASWBZMTSA-N 485.447 7.258 30 40 JKEB CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 409126811 GCGKJUJFOPZHCW-UHFFFAOYSA-N 496.350 5.376 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1cccc(Cl)c1Cl 409174650 WMFKOIDOXAUBCA-SRZZPIQSSA-N 482.392 6.509 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 409200109 GWZUCBXXAVLCAX-KKMKTNMSSA-N 493.228 7.711 30 40 JKEB COc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1O 409275932 NBJZGYIBWCYMRW-UHFFFAOYSA-N 490.313 5.169 30 40 JKEB Cc1ccc(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)c(Br)c1 409276962 ACFDPPYKWVHDGR-UHFFFAOYSA-N 490.401 6.657 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(Cc2ccccc2F)c2ccccc12 409291583 YADFTGGFULJOAP-UHFFFAOYSA-N 478.571 6.469 30 40 JKEB CC[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409302674 DTIBASMUBROSJC-QGZVFWFLSA-N 482.496 5.777 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1C 409316271 YFEFWNLZNBKNLB-UHFFFAOYSA-N 467.411 5.211 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1C(C)C 409356791 HLINLNGVQYINIC-UHFFFAOYSA-N 486.641 6.359 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531297556 HAUIVHLZZSNVLQ-QZJQTBSDSA-N 486.410 5.741 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C(C)C)O[C@H]1c1cc(Cl)ccc1OCC(=O)O 2037879363 RDLSNDFZRAZJKU-LDTXMFMOSA-N 463.401 6.919 30 40 JKEB Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c1 702472 KFXBVQBCCBLIOY-OAQYLSRUSA-N 475.589 5.710 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1F)c1ccc(F)cc1 1414743 WJRAIFINYHGZDH-DEOSSOPVSA-N 458.464 5.267 30 40 JKEB Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(Cl)cc2)n1 2266642 GQVBZIHZPRTLFU-UHFFFAOYSA-N 463.756 5.975 30 40 JKEB Cc1cc(I)c(O)c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 3050811 DJZRDICLPZPJCW-BHGWPJFGSA-N 488.712 6.517 30 40 JKEB Cc1ccc(-c2oc(NC(=O)c3cncc(Br)c3)c(C#N)c2-c2ccc(C)cc2)cc1 3307155 PBYSAKSOEIBRMF-UHFFFAOYSA-N 472.342 6.512 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=N\c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 3766388 YTWGJFZFCNRERQ-UHFFFAOYSA-N 486.435 5.525 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3C)n2)cc1 6090104 DXFNWMHIDIHRFK-UHFFFAOYSA-N 479.605 6.725 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OCC 6197133 YOZTWWZWZWAOHR-PPHZAIPVSA-N 491.584 5.027 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(F)cc3)cc(-c3ccc(C)cc3)c2C#N)cc1 6246555 NMBVFUNBEJCDTC-HXUWFJFHSA-N 481.596 7.163 30 40 JKEB CCOc1cc(/C=C2/CCC/C(=C\c3ccc(OC(C)C)c(OCC)c3)C2=O)ccc1OC(C)C 8444055 KRFCZHAAUFBNQD-DRPBVWSQSA-N 478.629 7.278 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 8782021 NNNJJLNQQUWACO-HXVCLDSUSA-N 499.748 6.376 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1ccccc1Cl 8811916 CVBAGMYNEWVAET-UVHMKAGCSA-N 463.792 6.748 30 40 JKEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 8816810 CZVKMVRYYOGQGG-UHFFFAOYSA-N 453.634 5.321 30 40 JKEB CCN(CC)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1 8843290 QWDTWGRVMTWEJN-GZCDXWOBSA-N 492.714 6.840 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)nc1C 9186571 ROXOPQHOHQUYIC-GOSISDBHSA-N 482.583 5.206 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 9456359 KTBDQFSDDMRQEZ-MHZLTWQESA-N 499.563 5.068 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1 13423976 QAZMAJFAPFCGGN-KIKHOGTISA-N 484.597 5.125 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1cc(Br)cc(Br)c1O 13549701 DSIPCANHRNNXKV-MLPAPPSSSA-N 488.588 5.462 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3cn(CC(=O)Nc4ccc(C)cc4)c4ccccc34)S2)cc1 13880911 UXHJNGNWTFTEHT-MFKUBSTISA-N 480.593 5.788 30 40 JKEB N#Cc1ccccc1-c1ccccc1C(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 14074902 GGHVPUAFRVRPGO-UHFFFAOYSA-N 497.432 6.928 30 40 JKEB Cc1ccc(C)c(/N=C2\S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2cc(C)ccc2C)c1 15015554 PIOIMMMJSICTCP-JQDNITGJSA-N 464.993 7.521 30 40 JKEB C(=N/Nc1nnc(N/N=C/c2cccc3ccccc23)c2ccccc12)\c1cccc2ccccc12 17418744 GQTLVDUTCISNAX-GKTLAHRSSA-N 466.548 6.828 30 40 JKEB CCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CC)n2c(nnc2-c2ccc(Cl)cc2)S1 27300156 ZJISPPSDEKVYJY-UHFFFAOYSA-N 473.385 5.580 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1cccnc1 59245897 UJJCCRZVXPOAIZ-MUFRIFMGSA-N 454.599 6.432 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc([N+](=O)[O-])cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720532 KZSZIKCPLWGLGK-HVAQTUQNSA-N 496.032 7.464 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@H](C(C)C)OC3 97951110 ZKBRROANCOVFTE-HXUWFJFHSA-N 456.677 6.607 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1cccc2ccccc12 100499456 OCXPWMPLSZCHBI-QPRJYHLLSA-N 459.596 6.009 30 40 JKEB N#CC(C#N)[C@@H](C1=C(O)[C@@H](c2ccccc2)C(=S)[C@H](c2ccccc2)C1=O)c1ccc(Cl)cc1 100683646 JHLGZEJHQPOMRM-RBZQAINGSA-N 482.992 6.419 30 40 JKEB CCCCCCCC(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 102332952 WFQXHSAYXVIZMM-UHFFFAOYSA-N 479.358 5.852 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102712333 AWBIXGZMMHWXSA-HOGKFDNTSA-N 485.521 5.393 30 40 JKEB C(=N\c1ccc2c(c1)Cc1cc(/N=C\c3ccc4c(c3)OCO4)ccc1-2)\c1ccc2c(c1)OCO2 104124697 XOAZLOFUQMVSOJ-DKJPXDOUSA-N 460.489 6.216 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cc2cccc(OC)c2o1 107663861 SJAWNOQJFUJUTD-UHFFFAOYSA-N 468.966 5.579 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3ccc(F)cc3)NC1=O)[C@@H](C)CC(C)(C)N2C(C)C 223603364 JIUALKZDPCCDEE-ICODJCHTSA-N 451.611 6.526 30 40 JKEB COc1cc(C=N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1 245239923 NIXVYGKEZUHDCD-BJSGIANQSA-N 480.564 6.315 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 408562155 NMOGCIGWKNOUKG-UHFFFAOYSA-N 482.531 5.958 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1C 408594995 FBIWBHRPNINUQL-UHFFFAOYSA-N 470.623 6.361 30 40 JKEB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(CC#N)c3ccccc23)C(=O)O)o1 408634698 WOKPAMXSOUGIPQ-GRSHGNNSSA-N 466.906 5.095 30 40 JKEB COc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc1Br 408723861 WPGTUZHEUOXOFD-CXUHLZMHSA-N 496.224 5.729 30 40 JKEB CC(=O)Nc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 408739768 FMOYLYWVJFPBKJ-WEMUVCOSSA-N 455.561 7.520 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(Sc2ccccc2)o1 408752658 FWNNKXYBVMBINY-ATVHPVEESA-N 457.374 6.085 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408772666 GSNVIYPYXMNLQD-QCHPHUCNSA-N 489.435 5.575 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccccc4F)NC3=O)c2C)cc1 408874614 CNVGQWMFBWUMKO-HMAPJEAMSA-N 463.534 5.302 30 40 JKEB COc1cc(C)c(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1C(C)C 408909440 UJOBQDFYYJIXCG-AHGDZCFHSA-N 470.638 7.492 30 40 JKEB Clc1ccccc1COc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1 408930989 FUYKENIGSCVNLE-NDZAJKAJSA-N 456.973 6.659 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1Br 408936006 FKLNQFMMZJSSIM-QNAAZPGRSA-N 485.425 7.591 30 40 JKEB Clc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@H]54)cc3)cc2)cc1 408940261 NRNUREUXEMTPBJ-MYYMLYGESA-N 491.034 8.496 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1 408952819 NAULYXMVXQRWCJ-MFKUBSTISA-N 471.557 6.119 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)sc2c1CCCC2 408997048 QHHCDJUIYRLHMX-ZCTHSVRISA-N 481.665 7.588 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc4c(c3)OCCO4)c2C(=O)Nc2ccccc2)C1 409084930 YLYSGBYIMJDDPD-FBZXEHFWSA-N 474.626 6.673 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Br)c1OC 409089461 JEWMWVSSLHFLQI-KWRYHKOTSA-N 461.425 6.301 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2nnc(-c3ccco3)n2CC)cc1 409194558 PALBGTYZTKNYLG-MFKUBSTISA-N 491.529 5.545 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409210550 KVMRFZNPLNLOKQ-LGJNPRDNSA-N 459.329 6.938 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1F 409214549 YABTYKPKMOAWLV-ISHFRVPGSA-N 477.001 6.156 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 409217986 RXNOAEXEGPHVKC-NEMZMNHHSA-N 485.653 6.847 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\SC(=Nc4cccc(C)c4C)NC3=O)o2)c(Br)c1 409224998 LKTYCYXLKKHXGE-MTJSOVHGSA-N 467.388 6.526 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409246239 GVWYMSMKRXSZKD-VZWWLBQFSA-N 462.974 6.289 30 40 JKEB Cc1ccc(C)c(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)c1 409264871 GTFAMERQHAQFQX-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1 409291696 YGRKUWZQXOCGGV-UHFFFAOYSA-N 463.173 5.101 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1F 409300740 AQJMSEWFRJTZBK-UHFFFAOYSA-N 467.342 5.314 30 40 JKEB COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)c1 409325646 ZEQICLSTRQXPHY-UHFFFAOYSA-N 454.368 5.406 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccc(Cl)cc1 409343779 IGVKUCLLFFUTOR-UHFFFAOYSA-N 470.982 5.082 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)c2C)cc1 409381286 FUWBMLJDHBZGDS-KBVAKVRCSA-N 493.519 7.006 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 1534691119 YKBGDHRTEYNXDH-KQWUBBQZSA-N 482.661 6.110 30 40 JKEB COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 709703 OAFVNLBGYWRVRI-YRVHBCJASA-N 486.568 5.701 30 40 JKEB CCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccccc1 950981 KBBYGJXTFIFGSB-MUUNZHRXSA-N 492.579 5.945 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c(C)[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1 1423448 JDLDEVJUHIOLNN-AREMUKBSSA-N 484.527 5.445 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2055281 VORYJFNYFBMKHD-QFIPXVFZSA-N 471.594 5.050 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(F)cc4)c3C#N)c3ccccc3n2)o1 2773427 WLBNLVJYDDRQFK-UHFFFAOYSA-N 467.525 7.103 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 3013323 HWXVYPYWXKLQLC-QHCPKHFHSA-N 470.396 6.341 30 40 JKEB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1/C(=N/c2ccccc2)SCc2ccccc21 3458342 GVFGAQBCOJIXCA-QPLCGJKRSA-N 477.611 5.052 30 40 JKEB CCCCC(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 3625440 ZKSWCQPSUVHJQA-UHFFFAOYSA-N 480.601 6.191 30 40 JKEB Cc1cccc(Nc2nc(N/N=C/c3cccc(Cl)c3Cl)nc(N3CCC(C)CC3)n2)c1C 4044976 UDLQHEVYMHZMLM-MZJWZYIUSA-N 484.435 6.221 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)c2C#N)cc1 6246511 IAKHERVWKFDMEM-UHFFFAOYSA-N 494.576 6.543 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 8817040 LLPYKLYDGLONRV-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB Cc1ccc(C(=O)N(C(=O)c2ccc(C)cc2)c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 8828120 FBRVYCMOPXBVFM-UHFFFAOYSA-N 496.566 7.589 30 40 JKEB CCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 8831567 VERCDXIJYOKHEV-INIZCTEOSA-N 455.649 5.686 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1I 9263261 JXULKEXSILIHHA-WOJGMQOQSA-N 478.355 5.198 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9270515 DSPKYFBQEKWKLJ-IUKMQXEJSA-N 478.633 5.146 30 40 JKEB Cc1ccc(-c2nc(C#N)c(N/N=C3\C(=O)N(Cc4ccc(F)cc4)c4ccccc43)o2)cc1 9309971 FCVMSPWPKKVWLP-WMMMYUQOSA-N 451.461 5.024 30 40 JKEB N#CCC1=C(c2ccccc2)N(Cc2ccccc2)C[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 9357695 GAAKXEADJLUSGG-IOWSJCHKSA-N 468.600 7.110 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1 9425583 QUWLXSBJMJFZJB-WNMDNWPKSA-N 497.617 5.355 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 9453068 ZRSNIRDJQNIPCD-XMMPIXPASA-N 470.456 5.697 30 40 JKEB CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCC(Cc2ccccc2)CC1 9483280 ZBOSXWMJRSLWFQ-SANMLTNESA-N 485.672 5.822 30 40 JKEB N#CCCn1cc(C(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2)c2ccccc21 9672641 WYMREFJYJKAKMO-UHFFFAOYSA-N 470.579 5.291 30 40 JKEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1 9850956 IEFSTDDULHWILP-PAEYTKSYSA-N 466.390 5.372 30 40 JKEB CC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2Cl)C3=O)cc1 11869327 IGUVOSVDLJKRPE-FMCGGJTJSA-N 467.348 7.126 30 40 JKEB COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1 12561335 IMBABAXMNLPYAX-UHFFFAOYSA-N 474.583 5.408 30 40 JKEB O=C1N/C(=N\N=C\c2ccccc2C(F)(F)F)S[C@@H]1Cc1ccc(SC(F)F)cc1 18209117 ONGRCSTYJSDDJW-HARKQDAYSA-N 459.465 5.184 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 19848579 CNKBYHRCTIVFQD-QHCPKHFHSA-N 456.369 5.747 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@H]2c1cccc([N+](=O)[O-])c1 33364210 CFQVVLBYUZEOEZ-RRPNLBNLSA-N 495.535 6.080 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2cccc(Cl)c2)cc1 44859373 MLKJBJGVXQWEMW-QHCPKHFHSA-N 460.965 5.755 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCc1cccc(F)c1 59136330 OTQGNSXZBMDIAJ-RCCKNPSSSA-N 490.531 5.944 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(F)c(Cl)c2)o1 59364462 UBYAIOLDKRTQDH-UHFFFAOYSA-N 468.952 7.139 30 40 JKEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@@]21C 59485632 NTOCRBMSRJCASZ-YXEDODPASA-N 498.689 5.020 30 40 JKEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12 65336747 CEEKKKKVGBEIOA-IBCKNBQWSA-N 486.729 5.605 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 70698515 PZYWOHJGXDTOSP-XISGTKFRSA-N 482.793 9.418 30 40 JKEB biogenic CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)=NO 85831407 YEQWWVCUALXQKQ-UHFFFAOYSA-N 465.851 11.779 30 40 JKEB COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)cc4OC)cc3)cc2)c(OC)c1 96310120 WRPBHXMACXUNQJ-GKTLAHRSSA-N 480.564 6.889 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12 97953927 QEWXHRZXDVDXRK-UHFFFAOYSA-N 459.594 5.118 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1cccc2ccccc12 100182547 VEHANXJEPXCDQW-YWXSNHDOSA-N 480.564 5.349 30 40 JKEB Oc1ccc(/N=N/c2cccc(C(F)(F)F)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1 100508764 RVWZUAKCKANCTF-HOEVZMQCSA-N 454.452 6.414 30 40 JKEB CCCCCCCCCCCCCc1ccc(-c2ccc(SCCCCCCCC)cc2)nc1 100566248 CZBXJSKZVYAILU-UHFFFAOYSA-N 481.834 11.055 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102692977 PBPDAGQDBZESTJ-JBCNATCCSA-N 487.339 5.705 30 40 JKEB Cc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N/c2ccc(F)cc2F)o1 103372216 REBBOGDAGPCFDJ-PFNFCMEGSA-N 461.440 6.112 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103526465 CYNWRXUOFQGGKU-UHFFFAOYSA-N 466.106 6.703 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)o1 214854467 SNRDQZNQOOJYKG-KEBDBYFISA-N 455.322 6.362 30 40 JKEB COc1cccc(N2C(=O)C[C@H](Sc3nc(C4CC4)cc(-c4ccc(Cl)cc4)c3C#N)C2=O)c1 215683991 YXSBFQHXXRMGCB-QHCPKHFHSA-N 489.984 5.584 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1 408738188 IYUCYBLMBKZQOS-UCQKPKSFSA-N 466.006 6.346 30 40 JKEB CCN(CC)c1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1 408760250 VLNKSMKMSIEINY-UYRXBGFRSA-N 458.425 5.804 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)S2)cc(C)c1Br 408763451 FHTJJCHUQNUAMS-NSIKDUERSA-N 482.743 5.225 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)cc(C)c1Br 408764831 VSFFZFUYLIYUJD-ODLFYWEKSA-N 497.370 5.916 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)c1 408818243 XGFPKMSDONXBHH-CFRMEGHHSA-N 486.666 6.415 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)S1 408858494 PLMLPIXAELCYLG-OYKKKHCWSA-N 478.545 5.622 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccccc1 408863201 LTHHEWQTXWPHDS-IWIPYMOSSA-N 479.001 6.518 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N\c1ccccc1 408864106 SHJVFNLTKVZEPP-SZLYMPMWSA-N 471.420 6.337 30 40 JKEB Cc1ccc(Cn2cc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c3ccccc32)cc1 408900591 YYGYLIAURNTDSX-UHFFFAOYSA-N 450.582 6.041 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3cc(Br)ccc3O)cc1)N2 408939506 MULYZPRNEWXTIM-KHPGZEOPSA-N 459.387 7.040 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1C 408965188 UKRMBSUVNDGHBD-WSDLNYQXSA-N 462.531 5.211 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)cc(C)c2)CCCCCC3)c(OC)c1 409015928 PQOMZLBANISODX-STBIYBPSSA-N 476.642 7.044 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1 409032568 JXVPACWXXHWSLA-WMDMUMDLSA-N 473.186 5.742 30 40 JKEB CCOC(=O)COc1ccc2ccccc2c1/C=N/c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409080918 OHGNYCJRAIBPOP-XSZJBBQGSA-N 474.626 6.616 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(C(=O)O)cc3)c2C(=O)NCc2ccco2)C1 409082147 RUHUQEVSVABNFC-QNJFQXSFSA-N 464.587 5.871 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OC)c1OCc1ccc(Cl)cc1Cl 409122062 XANKFELZXPPNMC-UHFFFAOYSA-N 472.412 7.320 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N/c1ccccc1 409158187 XPCYCACLJKEZDG-OYPKHVMMSA-N 452.919 5.922 30 40 JKEB Sc1ccccc1/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1 409183993 HNPIOQZCOARRAA-FSJBWODESA-N 477.221 6.830 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c1OCc1ccc(C(=O)O)cc1 409187632 SRFJHYCLYPVUFX-BKUYFWCQSA-N 478.501 5.003 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409216180 ILWOZZWKRXTHLE-KBKYJPHKSA-N 483.620 8.047 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S/C1=N/c1ccc(F)cc1 409233822 HUEQLVGYCQMYTM-FOOOUSIWSA-N 496.991 6.691 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccccc2Cl)C2=C1CCCC2=O 409262004 GVSJPRBLNHFEIH-UHFFFAOYSA-N 490.987 5.401 30 40 JKEB Cc1cccc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c1C 409280640 JODKOFYIMZJCJL-UHFFFAOYSA-N 486.575 6.716 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OC(C)=O 409285464 XHDCJUNGTWTTJA-UHFFFAOYSA-N 498.377 5.023 30 40 JKEB O=C(O)c1ccc(-c2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)cc1 409286431 YPWXWMJOIGYDEE-UHFFFAOYSA-N 475.460 5.650 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1nc(C)cs1 409355345 KCIHWXVQOLMSGH-UHFFFAOYSA-N 465.604 5.000 30 40 JKEB Cc1ccc(Cn2c(C)c(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)cc1 409401850 FMAFGIBABRFAJR-UHFFFAOYSA-N 482.587 6.566 30 40 JKEB CC[C@H](C)Oc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531091970 HBDRGRIBWIDKMC-DGLVQCRBSA-N 499.453 5.582 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C(C)C)c(OC)cc1C 1531238160 AMBVJADOVZSBMV-PBEVGHANSA-N 470.411 5.995 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cccnc2)c1C 1531244925 HTYDVDNCGTXBOI-QJXMJWHHSA-N 478.394 5.357 30 40 JKEB CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531264731 DFXDFECPQSHTLD-PVLQNKMRSA-N 472.383 5.352 30 40 JKEB COc1cc(C(=O)/C=C/Nc2cc(Br)ccc2Br)cc(OC)c1OC 664022 UMCMIKFGYJVZGU-VOTSOKGWSA-N 471.145 5.046 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 673636 OPOOREJZBGIOMZ-VWLOTQADSA-N 496.003 5.705 30 40 JKEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 1440981 UMVSBYDVSPCHRZ-UOODYVSWSA-N 469.563 5.056 30 40 JKEB CCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 2259239 GFPOILCIZSXVCS-GPEOYYQRSA-N 480.431 6.237 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 2446416 FAGMSWJERJWQEZ-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([C@H](C)CC)cc1 2450185 MVQFKXDLGWZHTP-LJQANCHMSA-N 450.608 5.596 30 40 JKEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 3417234 WTALMQFTHFQPHK-UHFFFAOYSA-N 497.985 5.666 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)Nc1ccccc1F 3663343 ZIZWPGIZTGVHBK-CCVNUDIWSA-N 487.581 6.776 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1N2 4047850 KYEDCNQQRBYURF-FWUCURJTSA-N 458.561 7.458 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(C)c(C)c3)c2C#N)cc1 6280306 VXYUOGBMKXBMHT-UHFFFAOYSA-N 464.590 6.888 30 40 JKEB COCCCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 8435561 QFTFEGMXVCVDLJ-HOPLIYESSA-N 499.942 5.356 30 40 JKEB Clc1cc(Cl)cc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)c1 8492550 ZFSDBDNRFMBWFS-AFUMVMLFSA-N 472.380 5.085 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(Br)c1 8590168 YBGCNSJTXNYMLK-UHFFFAOYSA-N 498.349 6.194 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)nnc1-c1ccncc1 8707622 ZWRCRUJHTXUTQZ-QHCPKHFHSA-N 471.586 5.315 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/Nc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 8742127 WPNBCTPUQUOXHR-MFKUBSTISA-N 456.414 5.321 30 40 JKEB CN1CCc2c(sc(/N=C/c3ccc(Cl)cc3Cl)c2C(=O)Nc2ccc(Cl)cc2)C1 8920315 PDYCDKZMUUTYAD-KBKYJPHKSA-N 478.832 6.699 30 40 JKEB Cc1cc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)c2C)ccc1Br 9261279 PEERJCAJHOPFAH-CIAFOILYSA-N 484.394 6.196 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 9359472 AHUKXSVCUUGTLV-AREMUKBSSA-N 480.520 5.653 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 9850683 GABOMDHXYRIFAQ-YDZHTSKRSA-N 470.506 5.072 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)ccc2C#N)sc(C)c1C 12249724 WOYCELCMXDMMKT-UHFFFAOYSA-N 481.599 5.215 30 40 JKEB COc1ccc([C@@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1 14608003 RGUGYCBXPGCDHD-QFIPXVFZSA-N 462.893 5.797 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)NCCc2ccccc2)ccc1Cl 15318558 IZKGTYSPMGUQHB-UHFFFAOYSA-N 489.424 5.347 30 40 JKEB Cc1cc(/N=C/c2cc(Cl)cc(Br)c2O)ccc1-c1cc2ccccc2oc1=O 16283213 SVDFDWAQNQWWLX-RPPGKUMJSA-N 468.734 6.641 30 40 JKEB COc1ccccc1CN/N=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 20761506 IQWWKACGPDUMIH-AFUMVMLFSA-N 455.352 5.169 30 40 JKEB Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 21267199 ZSVMMEJGGSUYAY-ZCYQVOJMSA-N 464.565 5.383 30 40 JKEB N#Cc1cc(-c2c(C(=O)Nc3ccc(C(F)(F)F)cc3)oc3ccc(F)cc23)cn(C2CC2)c1=O 32913477 OTECNUYPZYQTMO-UHFFFAOYSA-N 481.405 5.878 30 40 JKEB CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)C[C@H](c2ccccc2)CC1=O 100140313 YZXOGVYWHGWBMB-SFHVURJKSA-N 484.518 5.887 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)O)C2=O)cc1OCC 101015168 CCYYHYINUNJGDC-XVLPRMFPSA-N 493.691 6.278 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 101287302 PMVOXODZPGFDFP-NXLSWJSLSA-N 458.514 5.298 30 40 JKEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 101313624 DMNHJTGVEJNYRR-JLPDLQRYSA-N 481.548 5.197 30 40 JKEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 101313632 DMNHJTGVEJNYRR-NGAXIMOQSA-N 481.548 5.197 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3cccc(Cl)c3)sc2c1 102536663 BSFWZNYDIAZZIJ-MRJHHRETSA-N 494.956 5.876 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1 102799843 AFCIVYJHFAACDO-GHNGSUTGSA-N 481.486 5.031 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCc1ccc(Cl)c(Cl)c1 108254660 TWQDKWFNKQIDAH-UHFFFAOYSA-N 450.391 5.959 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1Cl 408533251 QETIQGMIICBVNU-SCLYKGHXSA-N 489.811 7.464 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl 408702450 DMXMNNFTBBYKHF-JYLQPTBZSA-N 474.384 5.786 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2cccc(F)c2)cc1 408773642 WDOZSWOAVFPHRA-NDENLUEZSA-N 473.356 6.603 30 40 JKEB COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(C)n(-c2ccc(I)c(C)c2)c1C 408783940 QWCJQUPBDPPSQQ-FMCGGJTJSA-N 489.313 5.675 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1cccc(C)c1 408809104 HXBHLUZIYGQYON-ITYLOYPMSA-N 485.605 6.942 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1 408875217 HLRWQPXUTRHTKS-ODLFYWEKSA-N 455.879 5.408 30 40 JKEB Clc1cccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)c1 408941196 OWJPGLVISHBJRK-QYDGWAMYSA-N 491.034 8.496 30 40 JKEB CCCCCCCCNC(=S)Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 408974627 FRAGSDVZLZXDQS-UHFFFAOYSA-N 468.630 6.526 30 40 JKEB CN1C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)S/C1=N\c1ccc(Br)c(Cl)c1 409016580 DSCBODFNCJCACH-RJWIDHBWSA-N 486.174 5.718 30 40 JKEB C#CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 409056358 LQSXFOXGKIZBMW-CIAFOILYSA-N 455.366 5.974 30 40 JKEB COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409065213 IDRRKFRBEMOCRX-QPSGOUHRSA-N 497.065 5.593 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 409068736 BTHFPMMPQXTIOD-UHFFFAOYSA-N 463.618 5.835 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OCC)c2)C1=O 409074384 QMPBKIWUJBMIKX-XDHOZWIPSA-N 492.366 5.788 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409090074 ONIQFXCDRCOGEN-MFKUBSTISA-N 492.444 6.081 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O 409106826 MYBDDICRWSMPHU-XMQVWRILSA-N 499.636 6.108 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccc(Br)cc23)C1=O 409138724 HBQBLFBIZYXARQ-JMIUGGIZSA-N 471.351 5.814 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 409162535 WSOVYJQIWHESRY-XAOGQPDYSA-N 472.544 5.465 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC 409168274 MCYWUNSOTPANDJ-HZHRSRAPSA-N 494.613 5.504 30 40 JKEB N#Cc1c(/C=C\c2c3ccccc3cc3ccccc23)c(C(=O)O)nn(-c2ccc(F)cc2)c1=O 409194692 LIRJKCHQPKTLGI-YPKPFQOOSA-N 461.452 5.418 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409213044 OBKSGVXJMMXDDX-WOJGMQOQSA-N 494.794 6.307 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2cc(C)ccc2C)cc1 409217423 UPLXMCJHDAKNAP-ZVHZXABRSA-N 458.377 5.893 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)c1C 409218689 XMKFVGOPAGVIAG-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)c(C)c2OC)cc1C(C)C 409281450 DLGUFHFXROYIQQ-UHFFFAOYSA-N 499.611 6.102 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 409286753 ZPDFAGNKKYKZAU-UHFFFAOYSA-N 470.411 5.650 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1OCc1ccc2c(c1)OCO2 409289870 IRECQHSFNKOLOG-UHFFFAOYSA-N 481.552 5.634 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Br)c1 409289981 QBWDOMIJIYEIPL-UHFFFAOYSA-N 493.199 5.153 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1O 409290695 AKNTVTMGODULCQ-UHFFFAOYSA-N 475.888 5.068 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1Cl 409294447 AORLGLYAPMOJIS-UHFFFAOYSA-N 499.998 6.052 30 40 JKEB Cc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc2n1CC#N 409297617 LVAWDAITSAEAFD-UHFFFAOYSA-N 491.938 6.132 30 40 JKEB C=CCOc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409332248 GKIJJKLXEMHVGS-OAHLLOKOSA-N 470.367 5.128 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 409358304 DRBILSKAOZSLLL-UHFFFAOYSA-N 483.619 5.153 30 40 JKEB O=C1/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)Cc2ccccc21 409372833 NZPRHKBKOIMFQT-VCHYOVAHSA-N 484.187 6.613 30 40 JKEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 409407579 MUJQYHJAJDLRNJ-FLBGIQCYSA-N 478.379 5.446 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC)ccc2ccccc12 1531283145 FUKXTYOSZHHPOR-IXORVSQSSA-N 464.363 5.717 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c(OCC)c1 1531311862 HECWVTAXDAVHCP-WYMPLXKRSA-N 478.774 5.054 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)CC 1531337311 XHZAKOAXFXYDCN-AFYCWLDBSA-N 499.453 5.798 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 1082123 UNLLQFCMDQONBZ-IBVKSMDESA-N 479.020 5.719 30 40 JKEB CN(C)c1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1 2076819 HNIDRQLQNUXGDL-SFTJXUSOSA-N 471.648 7.381 30 40 JKEB O=C(COc1ccccc1/C=C1/S/C(=N/c2ccccc2Cl)NC1=O)Nc1ccccc1 2753323 HCPBPZZFZIWTMA-KGENOOAVSA-N 463.946 5.249 30 40 JKEB O=C(Nc1c(F)c(F)cc(F)c1F)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2779569 HFAAMJSGKPZHDY-UHFFFAOYSA-N 460.334 5.285 30 40 JKEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1CN1CCSCC1 2807088 XSQQSVRVJYVHNF-UHFFFAOYSA-N 495.685 5.644 30 40 JKEB Brc1cc2c(cc1/C=N/c1ccc3oc(-c4ccc5ccccc5c4)nc3c1)OCO2 3144761 XXBVLLIATPFHBL-UVHMKAGCSA-N 471.310 6.890 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 3210723 YTTXUQICLIVISB-GDLZYMKVSA-N 494.547 7.326 30 40 JKEB N#Cc1ccc(-c2ccc(OC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)cc1 3279675 YUINQFYTEBAOSM-MHZLTWQESA-N 472.500 5.038 30 40 JKEB O=C(Oc1ccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1)c1ccc(Cl)cc1 3641150 SOGAYERJRWWVMX-MUUNZHRXSA-N 495.987 7.426 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccccc3)c2C#N)cc1 6177212 KTFFIRFSXXNVDZ-IBGZPJMESA-N 465.578 6.415 30 40 JKEB O=C(c1ccccc1)c1cc(Cl)ccc1N/N=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1 8398072 OFQZDCDAPZJLKP-ZXPTYKNPSA-N 478.939 5.790 30 40 JKEB C=CCCCCCCCCC(=O)Oc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1 8452173 RVKVRRSGPSOXCE-UHFFFAOYSA-N 498.575 7.475 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 8919034 KIGGKSHIOUWTOX-LJQANCHMSA-N 454.935 5.205 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C(\C(=O)c1ccc(OC(C)C)cc1)c1nc2ccccc2o1 9042282 TZCVMSJCKSZHGG-KGENOOAVSA-N 473.525 6.064 30 40 JKEB biogenic COc1ccc(-c2oc(/N=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)c(C#N)c2-c2ccc(OC)cc2)cc1 9335241 OHQRCPWRCHPWGW-UHFFFAOYSA-N 494.463 5.484 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccs1 9374978 LXEZCXUBSFPYDC-NPJIAGGLSA-N 490.625 5.091 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nnc1C1CCCCC1 9634272 RUXHQWRWFFHEGW-UHFFFAOYSA-N 498.571 5.287 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cccc(F)c3)sc3c2CC[C@H](C(C)(C)C)C3)cc1Cl 9907622 DJMPNYPCKNEWAY-ZTCTXGLISA-N 499.051 7.703 30 40 JKEB N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 12250968 RXRLZGNETCQZSU-UHFFFAOYSA-N 465.003 5.816 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C\c2ccccc2OCC(=O)O)C(=O)N1c1ccccc1C 15018319 FWZKNUWBXVJLOF-WTTGCPTKSA-N 458.539 5.575 30 40 JKEB C#CCOc1c(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc(Br)cc1OC 16195313 XDFMGTXPQILTPX-OAHLVZFQSA-N 499.180 5.491 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(F)cc1 17027192 KJPJDPGDOUVKQM-LGGPFLRQSA-N 454.545 6.445 30 40 JKEB O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 22574776 RETBGBJPRNMJKG-SOKVYYICSA-N 464.956 6.587 30 40 JKEB CC(C)C1=CC(=N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)C=C(C(C)C)C1=O 26787100 FFRONDALLAQDJE-AZPGRJICSA-N 469.006 5.664 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2 44859265 FALLRARPUJEMSI-NRFANRHFSA-N 481.325 5.059 30 40 JKEB CC[C@H](C)Sc1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C(F)(F)F)c1 58157631 RWJAISWKAIIUJC-HNNXBMFYSA-N 462.541 5.718 30 40 JKEB COc1ccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c(OC)c1 59425599 XIZKIEDWICKKQW-VULFUBBASA-N 479.945 6.807 30 40 JKEB C(=N/Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)\c1ccccc1OCc1ccccc1 59475123 CXOSKKLROFJIMP-TWKHWXDSSA-N 461.590 7.502 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)c(C)c1 83309680 DQCPXHKNNQQBMT-XKZIYDEJSA-N 480.431 6.365 30 40 JKEB Cc1cc(O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 94993326 PHAQBQPRQBIASP-HAHDFKILSA-N 490.556 5.116 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OCc1ccccc1Cl 96193686 BIXHXRBZXFGUQR-NVNXTCNLSA-N 450.716 5.396 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4ccc(Cl)cc4Cl)C3=O)n2)cc1 100005408 UWHJTOBATKHKHE-XIEYBQDHSA-N 460.346 5.316 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4cc(Cl)ccc4Cl)C3=O)n2)cc1 100005422 GNWCKLPLQPYMAG-BWAHOGKJSA-N 460.346 5.316 30 40 JKEB N#Cc1ccc(N2C(=S)C3(CCCCC3)[C@@H](N3CCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 103580498 LFNWCOQQLAXLQK-NIPCYFHYSA-N 486.729 6.488 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)OC)cc2)c1 138840785 LCWXAFJPSGZCOR-UHFFFAOYSA-N 452.595 6.585 30 40 JKEB CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccco3)CC2=O)N1 222389835 LOVAATYBLGJDJA-SEXOINJZSA-N 491.584 5.151 30 40 JKEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223141797 VTHVKTIEFKVBAP-RUZDIDTESA-N 481.423 5.478 30 40 JKEB O=C1N/C(=N/N=C/c2ccccc2Cl)S/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 227149867 OLDXUFFIPPOYFC-DTFLXOJFSA-N 486.336 5.546 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](OS(=O)(=O)c4ccc(C)cc4)CC[C@H]32)C1 253497766 VHSUWQHYYVDVEW-FNRYFEBWSA-N 486.674 5.963 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 408593619 CDFNROSLRZBLPU-UHFFFAOYSA-N 499.423 6.234 30 40 JKEB Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1 408595355 WJEXBSRJMOKPHE-KBVAKVRCSA-N 469.972 6.749 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)S2)cc1Cl 408737987 HGABQQZUJORKNE-QFEZKATASA-N 490.003 6.991 30 40 JKEB COc1ccc(/N=C/c2ccc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)o2)cc1 408830656 YTVKTFSRAJEERX-RDRPBHBLSA-N 488.609 6.047 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC)c(OCC)c1 408840518 CENXFAWNSRANBR-OAQYLSRUSA-N 467.949 5.269 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)S2)c1 408853671 WIAXEZONNQXMKH-JJFYIABZSA-N 479.989 5.954 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)N1C 408908501 ABYRXNVHBQJMII-HQAJQCFLSA-N 478.617 7.215 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408930657 AFJBAMFEEVEHRR-WPWMEQJKSA-N 465.391 5.924 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc(C)cc1 408932687 YPEZTJISQBCXNN-RDRPBHBLSA-N 464.993 6.213 30 40 JKEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCCC4)cc3)C(=O)N2Cc2ccco2)cc1 408962489 YOOVAVREHGCSRB-SIFMURAYSA-N 459.571 5.693 30 40 JKEB C=CCn1c(C)c(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c2cccc(C)c21 409040468 YCIVRBIRGNEYAH-XNTDXEJSSA-N 459.418 5.946 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C1=O 409075431 YSUAWJMMXFWLPS-VXLYETTFSA-N 494.794 5.912 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N/c1ccc(-c2ccccc2)cc1 409096693 KXMMEOMZDZOORX-WSDLNYQXSA-N 478.127 6.177 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Cl)c(OS(=O)(=O)c2ccccc2)c(Cl)c1 409203197 VRYALJUYLFINMQ-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1 409211817 OIXRFMPNNOWAHW-JFLMPSFJSA-N 488.809 7.230 30 40 JKEB Cc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1 409214043 XDZXWVQVLLUZNE-WSDLNYQXSA-N 456.252 6.117 30 40 JKEB CCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409301590 BBMYVUOBTWOUGF-UHFFFAOYSA-N 484.394 5.496 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409344335 IVDYQMHTUGMPFT-DEDYPNTBSA-N 460.020 5.877 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 409362072 RVJNDMKSNWGZBC-UHFFFAOYSA-N 469.364 5.371 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC 409402174 GTSWBOYJMVHUGH-UHFFFAOYSA-N 492.373 5.506 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O)c1ccc2c(c1)OCO2 2398203 VUHMHZVOBFUUEK-VYYCAZPPSA-N 462.457 5.918 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1 2403054 PLIJTFIIBZUCAG-QFIPXVFZSA-N 466.541 5.276 30 40 JKEB COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12 2621136 FGTBRAKZVRBUCE-UHFFFAOYSA-N 472.545 5.483 30 40 JKEB C=CCNc1sc(C(=O)c2ccc(OC)c(OC)c2)c(N)c1C(=O)Nc1ccc(Cl)cc1 3243433 SEDXUWILHMBYAI-UHFFFAOYSA-N 471.966 5.082 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(F)c2)cc(OC)c1OC 4036113 FCZJVVSBRTZKAT-SOKVYYICSA-N 474.532 5.831 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCCS(=O)(=O)Cc1ccccc1 6101746 PXBUACQIZYIOPE-UHFFFAOYSA-N 476.648 6.056 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc1 8430552 DMOJISMKYCBSGH-XGCWNURASA-N 458.945 6.357 30 40 JKEB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N 8441126 VZHJHZBYTBLYCE-UHFFFAOYSA-N 463.606 6.889 30 40 JKEB C[C@@H]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)c(C(F)(F)F)c2C1 8451257 UZQGEFCYZVDUGZ-LLVKDONJSA-N 476.549 5.250 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9007876 XENFZYNANZDENJ-JOCHJYFZSA-N 462.571 5.837 30 40 JKEB CC1(C)CC(=O)C(Cc2cc([N+](=O)[O-])ccc2NCCCCC(=O)c2cccnc2)=C(O)C1 9060466 LTNFUETUKHFKSG-UHFFFAOYSA-N 451.523 5.199 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/NCc2c(Cl)cccc2Cl)cc1Cl 9196751 SWPDEAIIKSGHIU-KBKYJPHKSA-N 454.184 7.003 30 40 JKEB CCOc1ccc(/C=N/OCc2ccc(CO/N=C/c3ccc(OCC)c(OC)c3)cc2)cc1OC 9453702 UFAAJCHPOOSFFM-YAGSLNJISA-N 492.572 5.603 30 40 JKEB O=C(C[C@H]1S/C(=N\c2cccc(Cl)c2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 9491003 UZDXELHTGJOPED-FTFNENMSSA-N 482.968 5.077 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cc(Br)c(O)c(Br)c3)C(=O)N2C)cc1 9833746 VPZKUDUGEJLFFR-BTXRRSKUSA-N 482.197 5.459 30 40 JKEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2oc3ccccc3c2CSC2CCCCC2)n1 9963775 KQOCCIFMFZVHLP-GOSISDBHSA-N 468.600 5.797 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 12402720 SLPMCEHYTBJCIN-AREMUKBSSA-N 496.460 5.056 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nc2sc(-c3ccccc3)c(C)c2c1=O 12801983 NYUCGNWNXZAJKA-SFHVURJKSA-N 492.670 5.443 30 40 JKEB O=C(O)c1ccc(N/N=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)cc1 13759624 HSZSFIHFYNHROH-AWUWXFTQSA-N 460.537 6.187 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 13843026 FSNATDGVOBDTPO-UHFFFAOYSA-N 487.025 5.559 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 14117938 RERCXMBFBUCMFI-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cl)cc2C(F)(F)F)c(F)c1F 14270061 USIPRAGKAFUSMI-UHFFFAOYSA-N 460.758 5.051 30 40 JKEB N#Cc1c(COC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cn2ccccc12 14857758 IBJHFIIBXRZYKP-HSZRJFAPSA-N 457.917 5.069 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc(F)c3)c2C(=O)Nc2cccc(Cl)c2)C1 15946124 JFLXVKKYEKIHLB-DXRBVMPTSA-N 469.025 7.695 30 40 JKEB COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](Nc1ccc(Cl)cc1)c1ccccc1 16189627 JLWPHRZIVVZZJI-IZLXSDGUSA-N 468.984 6.572 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c(O)c1 16678439 GQBLFMJSCJRXPN-MIXAMLLLSA-N 461.631 5.859 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2C(F)(F)F)c1O 16688129 ZGRNQMMFTZCKKN-GZIVZEMBSA-N 467.079 6.085 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)c(C)c1 16713675 JYERWZVCRVXJHU-USHMODERSA-N 474.564 6.219 30 40 JKEB Clc1cccc(Cl)c1/C=N/c1cc2c3c(c1)[C@H](c1ccccc1)CCN3CC[C@H]2c1ccccc1 22023037 OAOFQPJDOXXYKD-HCIPFPEKSA-N 497.469 8.622 30 40 JKEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 34881077 HWDKFHNOUPEISB-HXUWFJFHSA-N 485.997 5.445 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)c([N+](=O)[O-])c1 58826985 OOVITQUXALFLJV-LQNQUEJISA-N 499.592 6.784 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(NC(C)=O)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21 100201666 NHKSOASMGCDXPH-CNPBBGJZSA-N 492.670 6.342 30 40 JKEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 102627974 ZLDHVEISLBGZKA-MRJHHRETSA-N 456.380 5.760 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102646253 SZOLTAKFOSQKLT-NGAXIMOQSA-N 483.564 5.421 30 40 JKEB CN(C)C[C@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@H](CC(C#N)C#N)C(=O)c1ccccc1 102699015 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DOGUOWADOLSHTK-YDZHTSKRSA-N 491.525 5.083 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409013899 OIWADCIVIKJKPQ-CAUNFOBBSA-N 482.558 5.746 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 409052036 GAUDFSCIHGMUIY-PDGQHHTCSA-N 492.778 5.754 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccncc3)c2C(=O)Nc2ccc(Cl)cc2)C1 409086032 PTMVPKXBABXYIJ-PYWPZVNCSA-N 452.023 6.950 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1 409099293 KUZLGJFWDTVOHF-ZMOGYAJESA-N 471.311 5.176 30 40 JKEB Cc1ccc(N2C(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)SC2=S)cc1 409329126 CVPHYXWQTXRGCN-CVKSISIWSA-N 479.630 6.584 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc2cc(Br)ccc2o1 409351759 YZTWBWNBLMEXBE-UHFFFAOYSA-N 483.391 5.679 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409359850 NXMITSDGWKTTBH-GOSISDBHSA-N 498.052 5.265 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)CC 409403008 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481.555 5.649 30 40 JKEB CCO[C@]12CC(C)(C)C[C@](C)(CC3=C1/C(=N/NS(=O)(=O)c1ccccc1)CC(C)(C)C3)C2 8385072 VSDWFEUDRGJUOS-XWQCONFPSA-N 458.668 5.833 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 8456837 FUUKEVAHNMZFEH-VWLOTQADSA-N 471.428 7.327 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9403597 VQFNOXPAOLVNJL-HSZRJFAPSA-N 480.492 5.093 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3C)[nH]c(=O)c21 9608821 IGAUATMBHFJNQM-JOCHJYFZSA-N 487.625 5.580 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2Cc2ccccc2)cc1 9660167 QUIBBVXXNZGAQO-WTTGCPTKSA-N 458.539 5.263 30 40 JKEB COc1ccccc1OCCCOc1ccc(/C=N/Nc2nc3ccccc3s2)cc1OC 9763048 PEIHYICMAOJHJR-YZSQISJMSA-N 463.559 5.607 30 40 JKEB Clc1cccc(Cl)c1/C=N/c1cccc2c(/N=C/c3c(Cl)cccc3Cl)cccc12 9846276 FTRKHWPVFJBKOY-HZUVFDMRSA-N 472.202 8.955 30 40 JKEB Cc1cccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)c3ccccc34)cc2)c1 9975018 SQKXEEORJDEQSG-SANMLTNESA-N 489.571 6.152 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(/N=C/c2cccc(OCc3ccccc3)c2)c1 12563033 LIPHIKXYMFYKMP-XHLNEMQHSA-N 491.657 5.647 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cc(C#N)ccc1NCC 13286187 QYOFHDNQJIXOFY-MSZRYLLASA-N 498.077 6.418 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)c2cccc(Cl)c2)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671544 FWBRUCHAQKZMKN-UHFFFAOYSA-N 481.387 5.322 30 40 JKEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1ccc(O)c(OC)c1)c1c(ccc3ccccc13)N2 14945114 QGLPRHKQYGMOAR-WIOPSUGQSA-N 457.526 5.154 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 16044157 FBRALVLZKSGSCM-KLMSHATBSA-N 489.487 5.081 30 40 JKEB COc1ccc(/N=C/c2c(O)c(OC)cc(Br)c2Br)cc1Br 16226563 HESBUMXMKWCDTO-FBCYGCLPSA-N 493.977 5.448 30 40 JKEB CC(=O)OCC(C)(C)N(C#N)/C(=N\c1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])ccc1Cl 17111668 DOVWCXIUMMRNJU-PLRJNAJWSA-N 483.739 5.758 30 40 JKEB Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)c1 18031294 BZLZAUWPOGGDTK-LAJDHHRJSA-N 455.889 5.257 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 20230015 QKALZSDAKIAKRS-AREMUKBSSA-N 494.632 5.183 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1C(c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 22716703 WOZHLAYSTZUEOX-DHIUTWEWSA-N 480.007 6.828 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080788 NCKMYVBBVSZZGJ-RUZDIDTESA-N 478.633 5.221 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1 25181982 NLXVORNXTBBTIU-AREMUKBSSA-N 496.623 5.705 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccs1 35164683 RNNJTEJKWHPUSD-QHCPKHFHSA-N 499.633 5.527 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC(=O)c2ccccc2)cc1 35171320 GSYFQELAAWVYIR-UHFFFAOYSA-N 470.565 6.306 30 40 JKEB Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)o2)cc1 36628626 BGXGXSCHVJWBBG-NTEUORMPSA-N 454.574 5.285 30 40 JKEB COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3s2)cc1 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CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)ccc1OC 408726967 XCNLZGYQVFGIMC-BLEOTABNSA-N 458.583 6.519 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1ccc(OCc2ccccc2)c(Br)c1 408748561 FCYJPKGHWPRLGD-CIAFOILYSA-N 499.817 6.573 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1ccccc1OCc1ccccc1 408752855 KXNOOMMBQVXFQM-CIAFOILYSA-N 465.918 5.719 30 40 JKEB COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1Cl 408783285 MDLDUZXQBHBXAW-KIBLKLHPSA-N 480.735 5.254 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)cc1 408786295 OOKSKHYLVGKVTD-UQQQWYQISA-N 472.614 5.131 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 408814131 QFLIZYRDBMEJKV-XKZIYDEJSA-N 491.366 6.141 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S/C1=N\c1ccccc1 408862938 JLPNZFJGDLXDBN-IEPPUROZSA-N 498.490 6.698 30 40 JKEB CC(C)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc12 408910763 KRLAVBBYVLSTIK-KQDKSACUSA-N 492.644 7.679 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc12 408914069 SIOQMYWMNMRFRI-SPPXXEHQSA-N 478.617 7.827 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1cccc2ccccc12 409076831 BZDQRWDGLLYTEA-IWIPYMOSSA-N 483.951 6.815 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N\c3ccc(Oc4ccccc4)cc3)c2)cc1Cl 409201519 NYZZPGGWWMJHBP-YKQZZPSBSA-N 470.956 7.209 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 409233675 HEDJJAQDMOAECK-UDWIEESQSA-N 475.372 5.612 30 40 JKEB C=CCOc1c(CC=C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409278100 CULGLXOPGGGUTF-UHFFFAOYSA-N 457.574 5.628 30 40 JKEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)CC 409281926 FMOUPZOLLWCIKW-ZDUSSCGKSA-N 492.801 5.579 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(F)c(N2CCCC2)cc1C 409301278 DQRBMZBSRZEDIS-UHFFFAOYSA-N 471.374 5.041 30 40 JKEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 409303011 FRPZLELSZXOUDW-UHFFFAOYSA-N 484.394 5.300 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1C 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483.634 5.635 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(I)cc(C)c2O)sc2c1CCCC2 6599650 JCHUUZNROMKDNF-UFFVCSGVSA-N 469.344 5.173 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9042134 AHZPARFCHBFBPD-NRFANRHFSA-N 489.509 5.506 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)N1CCC(C)CC1 9128522 BMSSSWDOYSSTHR-NRFANRHFSA-N 476.646 5.449 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9274266 HEPVPXXZEONPBY-OAQYLSRUSA-N 492.597 6.577 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1 9448550 KYDRHLGSISHILV-UHFFFAOYSA-N 452.889 5.534 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2Cc2ccccc2)n(C2CCCCC2)c1C 9534197 UZLQNGITXSRGCU-UHFFFAOYSA-N 462.623 5.161 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)c1ccc(F)cc1 9635469 WGEGYVUWHHXFMC-UHFFFAOYSA-N 493.514 5.391 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)S2)cc1 9833779 BHVOAHBDUWYOKR-JCMHNJIXSA-N 467.015 6.782 30 40 JKEB 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JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 32112017 QOWTZHQSCWNXLY-KVSWJAHQSA-N 467.739 8.064 30 40 JKEB O=C(COc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccc(F)cc1 33568862 IRGXUBGEWLHQAW-UHFFFAOYSA-N 495.934 5.625 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1 33930616 VRSQPJPADYNZPN-RENKFEOJSA-N 489.612 5.716 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)cc1 83309699 MUJSADAOLFJPEN-NDENLUEZSA-N 456.398 6.601 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OC 97946017 CIXDAWUDFDMJTI-PYCFMQQDSA-N 493.691 6.281 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1OCC 101015137 WEIUBZQILONRIZ-QFGIDJEJSA-N 479.664 5.889 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102522577 HKWOZFPXMZSARL-BUANBSPESA-N 472.566 6.256 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1 103781749 HONQIVOTEHMXAO-JEPNHJGPSA-N 497.516 8.698 30 40 JKEB 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CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)c2C)c1 408966512 LZTCBAADAFJATA-HMAPJEAMSA-N 479.989 5.816 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(OC)cc4)NC3=O)o2)cc1 409067337 XRARPMFKJLJJNA-KQWNVCNZSA-N 476.554 5.804 30 40 JKEB Fc1ccc(COc2c(Br)cc(/C=N/c3ccccc3)cc2Br)cc1 409210498 JFLQUCWOQJZKLW-WYMPLXKRSA-N 463.144 6.680 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3C)c2C)S/C1=N/c1ccc(OC)cc1 409248322 POILZHSPFBLPDV-NNZXPMSNSA-N 480.033 6.688 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(Cl)cc3Cl)cc12 409295582 FGXHZMXGQZOQEP-UHFFFAOYSA-N 464.308 6.007 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC 409388931 YEQIVOUIFKNEAA-LFWQEUTFSA-N 475.010 5.776 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2ccc3c(c2)OCO3)c2ccccc12 409403224 LANUGXSGYPDFHL-UHFFFAOYSA-N 498.542 5.677 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccc(Cl)c2)nc1C 702948 VNIFXQBYMUZGOS-HXUWFJFHSA-N 492.940 5.837 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O 1077138 PUFAQFAATXWXFI-ZLOXQWCVSA-N 452.963 6.095 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1 1414709 GPEDLHSGRFLYSG-MHZLTWQESA-N 496.563 5.315 30 40 JKEB COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 1437498 VOAGNIKZDUYOID-WRHNGFHOSA-N 486.568 5.701 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 1950587 SPKJRYBSAVGQOE-XUIWWLCJSA-N 450.454 6.671 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2c(OC)ccc3ccccc23)C(=O)N1c1ccccc1CC 2095753 GBZHHQGCHALBQR-WITODYBWSA-N 492.644 7.782 30 40 JKEB CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2382718 OMGMKLSAZPZRRB-MUFRIFMGSA-N 464.529 5.008 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4Cl)nc3c1[C@H]2c1ccccc1 2406018 QZYPDPDTHQJNOK-FQEVSTJZSA-N 491.378 6.266 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O 2994887 LVVYBWJRQVEOFE-HAVVHWLPSA-N 457.551 5.809 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)ccc1Cl 3085037 YDPIVMKJPMGAAS-FOKLQQMPSA-N 456.683 6.570 30 40 JKEB N#Cc1ccc(OCCSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)cc1 3435700 LVCGPVPBGQKVNX-UHFFFAOYSA-N 453.489 6.146 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 6443303 QPQBKTJRVDDERQ-GYCJOSAFSA-N 461.612 5.513 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1Cl 8818135 ZZKLHMZVEHRKQJ-FQEVSTJZSA-N 499.748 5.289 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 8973977 JRINLAKTPXCFNM-QFIPXVFZSA-N 474.969 6.349 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9185714 SPCCHMBZMZUMIX-NRFANRHFSA-N 452.894 5.208 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)C1CCCCC1)c1ccccc1N2 9264363 CEWCHTYZVFNZSG-WINIVTDRSA-N 456.542 6.354 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)o1 9311753 JUOXPPBBZBBDPF-WPWMEQJKSA-N 483.532 5.010 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\CCc1ccccc1 13286463 FDNFEEUTELFBJU-QDJRPKQISA-N 453.633 5.380 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 13879686 QWQVMLFXLAGCKS-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 14200044 AATNFXBMKXXQGJ-UHFFFAOYSA-N 485.565 5.583 30 40 JKEB COc1cc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 14361260 RJAFTHFIGKOBER-QQNMLFTLSA-N 499.826 5.665 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)o1 16480185 CUZYQIPEPDHBAI-FIDUNROLSA-N 480.545 6.449 30 40 JKEB CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(Cl)cc2)CC1 20169519 MBFZBSVQXYMEJP-UHFFFAOYSA-N 472.036 5.986 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(OC)cc4)ccc3C2=O)c2cc(OC)ccc21 28182557 YRUQNBZGXSDCKU-WKIKZPBSSA-N 455.510 5.874 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984451 QZDSYXUFQMVXOT-UHFFFAOYSA-N 469.559 5.596 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O 64516200 ZYHQORYZNVHDNT-UHFFFAOYSA-N 462.715 9.077 30 40 JKEB biogenic CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccc(C(=O)c2ccccc2)cc1 101472933 IOXPDVPFVQXQOZ-JJKYIXSRSA-N 499.983 5.885 30 40 JKEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 102168994 YHQSIAAWSIIYIA-IUKMQXEJSA-N 490.987 5.700 30 40 JKEB C=C1S/C(=N/c2c(C)cc(C)cc2C)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2 102275896 HGXZSOPAHONQJE-PBBVDAKRSA-N 495.113 8.573 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccc(F)c2)cc1 102502991 BIRDXHOBDPDITQ-MOBKVPTQSA-N 490.512 5.079 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102540326 SMEGWQWYTGSDNA-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C 105262048 LDTJLMXPRPQLOJ-OROLQCIYSA-N 466.629 6.526 30 40 JKEB CC(=O)Nc1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 408768532 XTWOYAHOBMTYSQ-ZMOGYAJESA-N 471.342 5.716 30 40 JKEB Cc1cc(Br)ccc1/N=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 408848010 OWEIOZRHMMCYHL-YVNNLAQVSA-N 485.628 7.668 30 40 JKEB S=C(N/N=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1)Nc1ccccc1 408857377 MHGAWCZJQFAJIK-NHDPSOOVSA-N 466.813 6.167 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408863685 UIRAZFGQIDCZFI-NDENLUEZSA-N 457.039 6.841 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)S/C1=N\c1ccccc1 408882501 NITWNPOJPWPXNP-VWALBSCHSA-N 476.645 8.176 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)cc2OC)cc1 408886861 MRQDBNVSGNPIKE-HAHDFKILSA-N 474.538 5.123 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)C(=O)N2C(C)C)cc1 408908628 ATOAHGPNMNRKHY-KIRHYLPUSA-N 471.409 7.574 30 40 JKEB COc1cc(/C=N\c2cccc(I)c2)ccc1OCc1ccc(C(=O)O)cc1 408968484 ZMNITCUSZSPUNX-CFRMEGHHSA-N 487.293 5.328 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccccc4)cs3)cc2)cc1Cl 408983730 HJPUBNDPNPJWCF-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(SCc2ccc(Cl)cc2)c2ccccc12 409050581 XFPULSWYMHQONY-OHUIHDMLSA-N 494.863 7.499 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409071942 SXLSIARRTRBWOQ-KGENOOAVSA-N 468.531 5.357 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c1OC 409080574 NGWQPTQDOLEZBH-AQCJKUNZSA-N 480.630 6.190 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc(Br)cc1 409086911 BTHMDAVSQNDZMF-ODLFYWEKSA-N 498.760 6.035 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409213697 UYXQZFQHOGFKLT-ACQOKJFWSA-N 492.685 6.790 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1C 409215317 XICXUNJRWXKGNC-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB C=CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409281215 NFFWBJYYFOHTNE-UHFFFAOYSA-N 466.379 5.654 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F 409319401 FNOHYGXAYUTHJK-UHFFFAOYSA-N 471.374 5.123 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 409406294 XBQGASKKQBETKR-UHFFFAOYSA-N 499.530 5.857 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)CC 1531319420 RSESQSMXHPINLH-WBILBPDKSA-N 486.410 5.570 30 40 JKEB COc1ccc(N(c2ccc(OC)cc2)c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)cc1 1857523675 YDNWBWGOHZRBKF-UHFFFAOYSA-N 481.401 6.626 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc3c(c2)OCO3)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037879085 QEBZSLOQBUNXDP-TWFFJXMTSA-N 489.362 5.467 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1807573 QZXITVYTKCLTBP-UHFFFAOYSA-N 499.680 6.284 30 40 JKEB Fc1cnc(Nc2cc(C(F)(F)F)ccc2Cl)nc1Nc1cc(C(F)(F)F)ccc1Cl 2154457 JMXQFFUIKVVWIB-UHFFFAOYSA-N 485.190 7.447 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 2399018 OCHCFGDKNWFEEE-OCSSWDANSA-N 468.605 5.409 30 40 JKEB N#CCCn1nc(-c2ccc(Br)cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F 2641128 CCGAQVVLHSJLHY-UHFFFAOYSA-N 478.272 5.471 30 40 JKEB N#Cc1c(NC(=O)c2ccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)sc2c1CCCC2 3146814 HEZCOAVBSNWITD-UHFFFAOYSA-N 464.459 5.360 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccs2)cc(OC)c1OC 4199751 DIESHLONXGYQBO-ODCWNRFASA-N 462.571 5.753 30 40 JKEB CC(C)(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccccc3)c2C#N)cc1 8441196 LGJGETWGJRSZKS-UHFFFAOYSA-N 462.618 7.560 30 40 JKEB COc1ccc(/C=N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 8694205 JCDDOVPAWWKPQK-PZGDPEPUSA-N 464.388 5.912 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C 9240663 WWMIGQOSIFLDNK-VWLOTQADSA-N 464.606 5.012 30 40 JKEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N/Nc1ccc(C)c(Br)c1 9434436 UWABJSONJWKIJC-HKOYGPOVSA-N 454.353 5.072 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1 9460780 LAPJYXJLZLVRPE-QFIPXVFZSA-N 491.415 5.311 30 40 JKEB Clc1ccc(N/N=C/c2cccc(/C=N/Nc3ccc(Cl)c(Cl)c3)c2)cc1Cl 12311640 QHDQMJCHFPIAGY-KOZSXFMUSA-N 452.172 7.192 30 40 JKEB C=C[C@H](C)[C@@]1(CCCOCc2ccccc2)C(=S)N2CCC3(C[C@@]24CCC[C@@H]14)OCCO3 17190974 IQQSFMMVNDTVMW-OCBXDECUSA-N 455.664 5.511 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 20149926 SQNAYSBYKKBRIM-HSZRJFAPSA-N 466.965 5.396 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2nc3ccccc3s2)SC1=S 26779482 YHQHRACCWXSTJL-UYRXBGFRSA-N 460.609 5.536 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(N)c1[C@@H]2c1ccc(O)cc1 44973598 OIHZHVQLKHEARG-HXUWFJFHSA-N 458.587 5.257 30 40 JKEB Fc1ccc(COc2ccccc2/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1 59418356 GSRVJLAHIMQWQT-RDRPBHBLSA-N 483.551 5.380 30 40 JKEB Cc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1ccccc1 83310002 ZAIGDBOHMUMMED-AGJGHCONSA-N 477.633 6.767 30 40 JKEB C=CCS[C@]1(Br)NC(C)(C)C[C@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)N1 96834720 LBLNKOBDGQOXLL-AKIFATBCSA-N 475.452 5.398 30 40 JKEB O=[N+]([O-])c1ccc(N2CCC(Cc3ccccc3)CC2)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 100475910 HJIPAVUKZGAFTA-RUMWWMSVSA-N 489.575 7.704 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 101287783 ACZFGGOTAICRIL-HOGKFDNTSA-N 491.341 5.035 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 101294166 PLMYKNHIFPIPSS-YFVVEFNMSA-N 495.575 5.239 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(O)cc3)N(c3ccc(O)cc3)C1=O)S2 102158592 YRNSRNMSLAKMEB-QDJRPKQISA-N 477.567 5.285 30 40 JKEB CC(C)c1ccc(/C=N/n2c(-c3cccc(Br)c3)cs/c2=N/c2ccc(F)cc2)cc1 102960183 JGKZJOFNIBLOHZ-FVMOQEIUSA-N 494.433 7.356 30 40 JKEB CCCCCCCCCC(CCCCCCCCC)NC[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 104101925 CWJJGJRTXVOFQQ-VWLOTQADSA-N 490.729 8.380 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCSC(=N)N 104377000 HAQLLOPNFSQOTE-UHFFFAOYSA-N 468.880 10.776 30 40 JKEB BrC(=C\c1ccccc1)/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 108811760 ASQFUMOSRZFVSY-HRDZTEILSA-N 486.377 6.193 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2)c1 139146573 CQBPQWQURKDCDI-UHFFFAOYSA-N 452.595 6.342 30 40 JKEB CCCCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 408528618 FOBHLOFUXFCFQH-UHFFFAOYSA-N 457.010 6.919 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1C 408590218 ODKCBFQETNWGQZ-ALQBTCKLSA-N 490.006 8.605 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)S2)cc1 408754925 PFSWJVINWOAMIY-ONUIUJJFSA-N 451.595 6.452 30 40 JKEB CCOc1c(Cl)cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1OC 408795631 COZFUKZRKBCNBJ-DICXZTSXSA-N 475.054 6.501 30 40 JKEB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1 408806856 NKNJHGHLAJCMHV-UHFFFAOYSA-N 463.764 5.076 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408851787 NZUMGUBZCUXUCU-YOWMWEAPSA-N 462.615 6.443 30 40 JKEB C=CCn1c(C)c(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c2ccccc21 408870841 VUTQXTDUNQTAFN-HIZIJIOZSA-N 469.654 7.318 30 40 JKEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccc(Cl)c(Cl)c1 408890430 SZAPDQONCSADGU-DHRITJCHSA-N 479.385 5.202 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccc(C)cc1 408910498 GXHSSFCNCQMNFB-MUZSPBHISA-N 474.601 7.116 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc(Br)c1O 408934981 BWATZZAUYMBXGN-QFCIWXFXSA-N 489.413 7.131 30 40 JKEB CC(C)(C)c1cc(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)cc(C(C)(C)C)c1O 408986252 PCVDLJIAMSFJBL-UYRXBGFRSA-N 453.564 5.787 30 40 JKEB CC[C@H](C)Oc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] 409042302 XDCPQIJWAALILI-MVSQHFFUSA-N 484.166 5.249 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc(F)c1 409072445 CDWUOBNWFORSNM-VPUKRXIYSA-N 467.850 6.317 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3c[nH]c4ccccc34)c2C(=O)NCc2ccco2)C1 409079476 BKUGKCDTMFIXBM-QKLWLHCCSA-N 459.615 6.654 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(OCC)c1OCC 409179564 QGXVZRYHOTZFGN-XQNSMLJCSA-N 494.613 5.450 30 40 JKEB Cc1ccc(Cn2cc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c3ccccc32)cc1 409199311 BXWKPPZLVOCKPK-UUFHXRGCSA-N 465.666 7.833 30 40 JKEB C#CCOc1c(I)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OC 409203146 VLUZEPNRTJPJIC-PCLIKHOPSA-N 483.305 5.855 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409210265 JNXWPQDNLDPVIA-MZJWZYIUSA-N 482.374 6.492 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409218238 ZNPGBMPQFQPLFK-YDZHTSKRSA-N 470.279 6.371 30 40 JKEB CC[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409278104 CVPUQFOHFORPOP-AWEZNQCLSA-N 476.802 5.995 30 40 JKEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409314999 UNZGRIJYHKOZDD-MRXNPFEDSA-N 486.410 5.741 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cn2)c1C 409327852 XGCBTOWCBIZPON-UHFFFAOYSA-N 492.421 5.495 30 40 JKEB C#CCOc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc1OC 409336605 QHKGDOBPPQBYMI-UHFFFAOYSA-N 473.392 5.506 30 40 JKEB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C#N)cc3)c(OC)c2)C1=O 409353652 PCSWAIBRDOVEQL-YBFXNURJSA-N 487.375 5.355 30 40 JKEB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409360581 QJSPMPCCDPTUPB-RPPGKUMJSA-N 484.621 6.271 30 40 JKEB C=CCn1c(SCCCC(=O)Nc2ccccc2C(F)(F)F)nc2sc(C)c(C)c2c1=O 1805498 KJQFJQDYLXQEQY-UHFFFAOYSA-N 481.565 5.791 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 2057156 PGXUPARUXQXBHM-NDEPHWFRSA-N 471.597 6.109 30 40 JKEB C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2280014 XNQQPHFBXWYADX-UHFFFAOYSA-N 482.653 6.033 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccccc3C)c2C#N)cc1 6444148 MLFVUUKTNXMSGE-FQEVSTJZSA-N 479.605 6.724 30 40 JKEB CCN(CC)c1nc(N/N=C/c2cccc3ccccc23)nc(Nc2ccc(C)c(Cl)c2)n1 6512265 ZMVKYRSJAABQPE-JVWAILMASA-N 459.985 6.022 30 40 JKEB O=[N+]([O-])c1ccc(CO/N=C(\c2ccc(Br)cc2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 8782011 GMRXPKUBGDDUFO-PEFPXZJOSA-N 485.765 6.735 30 40 JKEB N#CC1(C#N)[C@H](c2cccs2)[C@@H](C(=O)c2ccccc2)N2c3c(ccc4ccccc34)C=C[C@@H]21 8951175 ZOIJDJKIRDTKTI-SLQPCKNISA-N 457.558 6.186 30 40 JKEB Cc1c(OCc2c(Cl)cccc2Cl)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9422760 AMBPMOOJKDHYLX-WYMPLXKRSA-N 464.348 6.989 30 40 JKEB CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccccc2C#N)c(Br)c1 9846165 IDXCRPZFNLURQB-XKZIYDEJSA-N 472.342 5.706 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Br)cc(Cl)c2O)c1)c1ccc(Cl)cc1Cl 12285359 LBHJROLHKUGXMM-KIBLKLHPSA-N 498.591 7.118 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3ccnc4cc(Cl)ccc34)cc2OC)cc1 12571134 NPSGXEKIKKENOA-WKULSOCRSA-N 475.932 5.708 30 40 JKEB COC(=O)[C@]1(C)C=C2C3=CC(=O)[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)CC1 12658328 PNXIHWXLABLWJD-KMKDQQTRSA-N 482.705 6.421 30 40 JKEB biogenic Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 16957598 CJUKTJXWIFOPJJ-FOCLMDBBSA-N 492.560 6.776 30 40 JKEB in-vivo CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN(Cc3ccccc3)Cc3ccccc3)CC[C@H]21 20111564 FICLHMZQURYKDA-YUJJRVTMSA-N 465.637 6.790 30 40 JKEB biogenic COc1ccc(Cl)cc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O 20575797 XUGQJSRPOYMRMS-ODLFYWEKSA-N 478.954 5.035 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O 20648029 XEEQHFUOUKHVFD-CVKSISIWSA-N 462.590 5.911 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccc2)cc1 35165283 VHIPXYMYYHJENG-SANMLTNESA-N 482.536 5.006 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccccc1OCc1ccc(Cl)cc1Cl 59514564 XPJMBHDADJAECT-SRZZPIQSSA-N 489.811 7.117 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(C)cc3C)C(=O)N=C2O)cc1OC 59861714 NVYQHPGISOKYRH-MHWRWJLKSA-N 485.334 5.146 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(F)cc1 78547263 CNXQHOZGVCEVMS-FQEVSTJZSA-N 466.336 5.526 30 40 JKEB COc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 100539557 LJWJCOMCUOPWML-BLEOTABNSA-N 497.532 6.672 30 40 JKEB O=C(Cn1cc(/C=C2\S/C(=N/C3CCCC3)N(C3CCCC3)C2=O)c2ccccc21)N1CCCC1 101735265 PMXUWSXABTWVMY-JLYGMLMHSA-N 490.673 5.421 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(O)c3)cc2)c1 102547563 NCNAHAMSPQELFK-SBXHHDGASA-N 498.560 5.362 30 40 JKEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 102863866 ZEIDOMIVMXZGKS-JLPDLQRYSA-N 483.564 5.073 30 40 JKEB CC(C)CN1C(=O)[C@H](CC(=O)Nc2ccccc2Br)S/C1=N\c1ccccc1 102962140 BOSOACBUETZISA-NKWDDMGQSA-N 460.397 5.065 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 257440286 HWKUGNALHCOUQE-DBPHUYOWSA-N 456.711 6.917 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)c1 408817025 KMYCHFFYCWWFNP-JJFYIABZSA-N 453.970 6.395 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCc1ccccc1 408853252 QJVGQVRRKZPRPF-OYKKKHCWSA-N 495.000 6.218 30 40 JKEB O=C(O)c1cc(-c2ccc(/C=N\c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)ccc1Cl 408912589 RCQQLLXVQYJWES-UHBFCERESA-N 459.973 7.517 30 40 JKEB O=C1C(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)c2ccccc21 408915117 UXQJYJRYGIWNEI-UHFFFAOYSA-N 453.719 6.144 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408935688 INYWTQUMUNDZSW-VQWBVUPTSA-N 462.593 6.983 30 40 JKEB Fc1ccccc1COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1 409059128 PQEKZZIYZLAOEE-DHRITJCHSA-N 483.366 5.597 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 409072569 SWMJIAQNCFBFEU-UVHMKAGCSA-N 467.312 6.475 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3F)cc2Br)C1=O 409073456 NFPISLZVUJMVPO-RGVLZGJSSA-N 492.366 5.788 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1 409080088 HQFQRFYMLMGRRT-UNOMPAQXSA-N 478.298 5.071 30 40 JKEB COc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@H](C(C)(C)C)C2 409089342 MAHGQMZZFSETBX-DSWROXKMSA-N 481.061 7.564 30 40 JKEB Cc1cccc(C(=O)Oc2ccccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409129154 KHSIIQZMRXNDSO-UHFFFAOYSA-N 459.505 5.473 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c(C)c1 409200136 GXEYUYSPIYLBQL-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409211724 OBPUIPUHTAJJJH-CCVNUDIWSA-N 458.436 7.172 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1C#N 409305947 NYYZMVFIEDZHDH-UHFFFAOYSA-N 499.618 6.510 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc1OCC 409328742 AIZGEEQWNFSZDM-CPNJWEJPSA-N 461.992 5.718 30 40 JKEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(O)c2)cc1Br 719242 VRZOPKITVYWQQW-OAQYLSRUSA-N 464.315 5.246 30 40 JKEB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 1427275 MQOVEVROVZKYJE-HFJWLAOPSA-N 486.593 5.463 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1 3109200 AQCGLLJIJDLFHF-UHFFFAOYSA-N 456.582 6.666 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccc(Cl)cc2c1=O 3443431 XFBYICWTYWOESH-KRWDZBQOSA-N 476.001 6.022 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 8450995 AORWQGCWJCHPNA-UHFFFAOYSA-N 451.954 6.022 30 40 JKEB C=C(C)COc1ccc2c(c1CC(=C)C)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13 8792514 ZPEILSCEFRUAHY-UHFFFAOYSA-N 454.526 5.683 30 40 JKEB biogenic C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 8817661 YCNRLQPJOYYMIL-NFBKMPQASA-N 467.388 6.318 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1 9071198 UEFQFKFXGQHQKK-LJQANCHMSA-N 482.970 5.803 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)s2)nc2sc(C)c(C)c2c1=O 9561798 VXOIGWHUTQUARF-UHFFFAOYSA-N 455.424 5.060 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O 9720797 IRSNMXQBKBYWLF-IJNNOMSTSA-N 493.629 5.087 30 40 JKEB CCn1c2ccccc2c2cc(/C=C3/S/C(=N\c4ccc(C(=O)OC)cc4)N(C)C3=O)ccc21 12465745 QGJMZYFVKZBLFM-VEDQWSTJSA-N 469.566 5.835 30 40 JKEB COC(=O)C1=C2N(C)c3ccccc3N2/C(=N\c2ccc(C)cc2)N[C@@]1(c1ccccc1)C(F)(F)F 12644172 AWJWWHVRPOCSLF-AREMUKBSSA-N 492.501 5.385 30 40 JKEB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)c1cccc(NC(C)=O)c1 12801025 QKYAQYDZCATXMU-FOCLMDBBSA-N 451.526 5.462 30 40 JKEB C[C@@H](OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)NC1(C#N)CCCCC1 13068256 ZGPXONZBLYXSGS-QGZVFWFLSA-N 479.627 5.477 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1C 14133428 IVGLFNKIYOJLNF-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB N#CC1(C#N)[C@H](c2cccs2)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@H]21 16034571 UKRNUAJXZWEDEO-CQOMAHRCSA-N 465.622 5.935 30 40 JKEB COc1cc(/C=N/c2ccc(NC(=O)c3ccccc3Cl)cc2)ccc1OCc1ccccc1F 16214936 VVJUZHQOSRWSTJ-KBVAKVRCSA-N 488.946 7.070 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)nc(O)c1[C@H]2c1ccccc1 17242337 JGHPAEFMJZVYQZ-FQEVSTJZSA-N 488.569 5.583 30 40 JKEB COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N3)cc1OC 17242725 LEJGSSGSMDSADB-QFIPXVFZSA-N 464.953 5.274 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1Cl)n1nc(SCc3ccccn3)nc1N2 18198807 DYODENUATHRHGM-LJQANCHMSA-N 458.374 5.294 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)c1 20345236 QMECHBGXCXYHLL-UDWIEESQSA-N 453.361 6.218 30 40 JKEB N#Cc1c(NC(=O)c2nc(SCc3ccccc3)ncc2Br)sc2c1CCCC2 27745383 YUAIWIRPXDXCKF-UHFFFAOYSA-N 485.432 5.596 30 40 JKEB C=CCc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 27792686 UBLPEFNUQLBKBZ-QHCPKHFHSA-N 451.570 5.673 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c2ccccc21 28182619 GEMXRDUITNMNBP-MXAYSNPKSA-N 474.354 6.619 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4cccc([N+](=O)[O-])c4)Oc4c(OC)cccc4[C@H]3C2)cc1 35982173 ZWFHMIFWTRVEQY-BVAGGSTKSA-N 457.486 5.411 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4cccc(C(F)(F)F)c4)NC3=O)o2)cc1 36245319 CRGVAASSLQIUKL-DEDYPNTBSA-N 486.471 6.034 30 40 JKEB CC(C)(C)C(=O)OC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 36612541 IJZCHLHHLXPTNI-UHFFFAOYSA-N 475.566 5.032 30 40 JKEB Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1 49756486 ULVDFHLHKNJICZ-QCWLDUFUSA-N 470.525 6.015 30 40 JKEB investigational CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)N=C2S1 97964953 MQZVXLJSZWXAJT-YRKOIEFQSA-N 461.635 6.382 30 40 JKEB O=C1/C(=N/Nc2ccc(Br)cc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 100327150 CWZHWDKYSPEGGD-VFCFBJKWSA-N 474.280 5.831 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3O)nc2c1 100502844 FWAUCEGRTCUNIK-OPEKNORGSA-N 471.738 6.635 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCC 101014669 HUDGXPMAEPJBIB-XMHGGMMESA-N 451.610 5.110 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccs2)c1 102701905 YOTPZUCKQCRLQK-NHFXJNLRSA-N 462.552 5.301 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102704056 VNTWEAGBXTYKSR-MOBKVPTQSA-N 490.606 5.945 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4cc(Cl)ccc4C)NC3=O)cc2[C@@H](C)CC1(C)C 223534276 XVEXKGSMCZGMNT-BDQMVGTNSA-N 454.039 6.652 30 40 JKEB COC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2C)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 245231283 AVDLOPJYHSRXKS-OWWCKCFISA-N 462.549 5.237 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)SC1=Nc1ccccc1 260572395 VDSWTYKGNMZWKU-XLMOQGBUSA-N 477.674 6.438 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1cccc2ccccc12 408595064 VMRCMNFEZXXEOE-OKCVXOCRSA-N 456.929 6.503 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=Nc3cccc(Br)c3)NC2=O)o1 408739789 ALFBULYDDKLKNS-YBFXNURJSA-N 484.331 5.817 30 40 JKEB Cc1cc(/C=N/c2ccc(C(=O)O)cc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 408909590 HGVPAFYMGWWSNJ-MUFRIFMGSA-N 458.945 6.775 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCc3cccc(C)c3)S2)cc1 408965719 LQMLLBSFICWCQR-OEAKJJBVSA-N 493.426 6.537 30 40 JKEB COc1cccc(/C=N/c2ncnc3oc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c23)c1 408975825 NZBZYYYJZJNBKW-FMFFXOCNSA-N 481.555 7.983 30 40 JKEB CC(=O)Oc1cccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1 408976084 PFUNJFJJQIKBJV-QIFMOKMOSA-N 470.594 6.654 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1OCC 409077699 GMUTYTMSZATKCR-GOESLVMASA-N 469.006 6.011 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccc(Cl)c(Cl)c2)NC1=O 409107751 SXOCZMFUADLEGH-JMIUGGIZSA-N 478.401 5.502 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 409173727 QUNGKXKGFHKDSV-JMIUGGIZSA-N 455.322 6.362 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1c(OS(=O)(=O)c2ccc(Cl)cc2)ccc2ccccc12 409200015 GSZJHMQVSWWPMW-JFLMPSFJSA-N 470.377 6.973 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1NC(=O)c1ccccc1 409218348 IGIFDXWEXCNKQN-UNOMPAQXSA-N 485.396 5.687 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409297442 LCSWGLMYGDUTJG-UHFFFAOYSA-N 483.911 5.366 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc1OCC 409327811 NJLABQOPXUTHCS-UYRXBGFRSA-N 490.444 6.127 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(C)c1 1531263438 SMKAHGIZAHNDFS-WBILBPDKSA-N 467.411 5.463 30 40 JKEB C=CCOc1cc(N(C)C)ccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531268599 LHSOAEKONPSRBM-KSXCTLEASA-N 483.410 5.186 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 1069895 QMRWQLBKGNDXKA-OKPNVDCHSA-N 467.953 5.640 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414775 FDIVCPUFVOLKIE-SANMLTNESA-N 484.983 6.205 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1439758 BPTPOYZFHIFSDT-ZBLYBZFDSA-N 485.605 5.601 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 2772009 NCKROOSKKDDKQJ-CCLHPLFOSA-N 475.585 5.327 30 40 JKEB Cc1sc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c(C#N)c1C 3267423 OLEQZWUTUWAIMJ-UHFFFAOYSA-N 480.640 5.345 30 40 JKEB Cc1c(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)c2ccccn2c1C(=O)c1ccc(F)cc1 3281848 GTNCUJNDIAZEOT-AMVVHIIESA-N 498.505 5.957 30 40 JKEB CCN(CC)[P+](Cn1c(-c2ccccc2)nc2ccccc2c1=O)(N(CC)CC)N(CC)CC 6512083 IBFQBRKWVVTLHD-UHFFFAOYSA-N 482.633 5.809 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccc(OCc4ccccc4Cl)cc3)C2=C(O)C1 8781116 BCFKICNQPKNEIR-SANMLTNESA-N 490.043 7.733 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 8952596 PNDHMMQVMNVWPV-UWPNFEPOSA-N 484.765 7.568 30 40 JKEB biogenic COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 9008449 OKGOUJRLVLCCCO-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OCc1ccccc1 9195312 LGPOTBJOGCFUMF-RPPGKUMJSA-N 494.216 6.467 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 9259259 ZHCKZUIPIWEADL-FDVSRXAVSA-N 466.501 5.294 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)sc2c1CCC2 9410760 MSKHSGVVZHAYFA-XJKSGUPXSA-N 463.510 5.279 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)nnc1-c1occc1C 9509455 RRTJLWFLFSVYDF-UHFFFAOYSA-N 476.558 5.144 30 40 JKEB CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 9850901 BPMGRHROUBYNQN-WNMDNWPKSA-N 497.617 5.355 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2OC)cc1 10035367 RXFXFJYCOYHXQV-MYUZEXMDSA-N 451.526 5.469 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCCCCCC)cc2)cc1 12194239 MHFKGPWHPZSKMN-BVRKHOPBSA-N 482.624 7.453 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccc(N2CCOCC2)cc1 12537692 DVQMODXATABBNH-XYOKQWHBSA-N 493.563 5.043 30 40 JKEB COc1ccc(Nc2c(Cc3ccccc3Cl)c(C)c(C#N)c3nc4ccccc4n23)cc1 12648751 FJRXPXDTIXKCSR-UHFFFAOYSA-N 452.945 6.664 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2Cl)cc1 13654615 JNYAIRXEFWBBHH-RCDICMHDSA-N 455.341 6.257 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1 16577994 SWVRQISXBULQGQ-XMMPIXPASA-N 453.369 7.475 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 18200348 YFZNHCMQRLPHGT-VWLOTQADSA-N 463.618 6.569 30 40 JKEB COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(Br)cc2)cc1OC 20196327 VEECRYMSECHXSV-MZJWZYIUSA-N 489.797 5.822 30 40 JKEB COc1ccccc1/C=N\Nc1nc(-c2ccc(C)cc2)c(NC(=O)c2ccc(F)cc2)s1 31829211 RYRWZCAHBBVWMZ-DICXZTSXSA-N 460.534 5.965 30 40 JKEB CC(=O)O[C@@]12C[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]4[C@@]3(C)CC[C@H]1O2 34911180 FXSMCIIJTCSGGX-KHHOQVBISA-N 458.727 7.766 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C\c1ccccc1C(F)(F)F 35052070 LNPBGIMDMAMUHR-ANNGKKLKSA-N 458.568 6.804 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1 35164754 SLZMYPPVPHPBAH-RUZDIDTESA-N 493.604 5.465 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N\c1ccccc1 59426431 VTFHEEZOSIPCML-LISDSOCTSA-N 465.918 6.298 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)c([N+](=O)[O-])c1 83308290 DQEYKQRANRDOHK-BLEOTABNSA-N 487.581 7.100 30 40 JKEB CCCCCCC(=C/c1ccccc1)/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC 96401977 BVFVJLFEPUWNIB-GDNAIMFQSA-N 486.638 6.077 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S/C(=N\c3cc(Cl)cc(Cl)c3)NC2=O)cc1 97967207 CEHHBIQUGAVCQD-XKZIYDEJSA-N 477.457 7.624 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 100556912 FUEPIRKBOKHUFN-AGHKFTSRSA-N 460.515 5.068 30 40 JKEB O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(Br)cc2)/C1=C(O)/C=C/c1ccccc1 101069751 GICYCQBOGHUQSU-BCXXCYPGSA-N 460.327 5.632 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)sc2c1 102771500 QYCZYEHRMLCEJE-KOMODOAFSA-N 497.576 5.258 30 40 JKEB COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N\Cc3ccc(F)cc3)C(C)(C)Nc3ccccc32)S1 102807654 PFPMUZBSYYSBKG-SZXQPVLSSA-N 498.601 5.377 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 102929223 AQQAGSGPYYJROU-HOGKFDNTSA-N 491.415 5.074 30 40 JKEB Cc1cc(N/N=C2\C(=O)N(C3CSC3)c3ccc(C(F)(F)F)cc32)ccc1Br 223743782 IYQDCPWOQORQBU-UQQQWYQISA-N 470.314 5.055 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(Cl)cc3Cl)c(C#N)c2-c2ccc(OC)cc2)cc1 408725355 ODGRBMYKTWJUPO-FJEPWZHXSA-N 477.347 7.560 30 40 JKEB Cc1cc(/N=C\c2cccn2-c2ccc(Br)cc2)ccc1I 408853083 YLXQAXOTMOJSQE-MTJSOVHGSA-N 465.132 5.903 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC(C)C 408872421 MZCGMTCVCYLESA-YMURDISESA-N 482.621 6.806 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(OC)cc1 408930902 DOHVYIBTTUSFMZ-DUPRQXJUSA-N 499.592 5.396 30 40 JKEB CC(C)(C)c1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(C(C)(C)C)c1O 408966135 MYECHGAJBIMFRI-LDADJPATSA-N 477.457 7.186 30 40 JKEB COC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)cc1 409015897 PGWPREXMNIWMME-STBIYBPSSA-N 474.626 6.813 30 40 JKEB CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1 409056354 DENPSEOGAAFAFV-NAKRTNOJSA-N 489.509 5.106 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C(C)C)c(OCC)cc2C)S/C1=N/c1ccc(Cl)cc1 409076405 BERWVFGISJRKSH-GOESLVMASA-N 457.039 7.185 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c1O 409084481 VLEGMJPEOQSSRC-RYPKJOHWSA-N 466.603 5.887 30 40 JKEB C=CCOc1c(I)cc(CNc2cc(Cl)ccc2C)cc1OCC 409120169 YKLPXWVMDIHKPK-UHFFFAOYSA-N 457.739 5.829 30 40 JKEB CCOc1ccc(/N=C2/S[C@H](Cc3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2CC)cc1 409147644 YHPMSIZKYVBOGI-FOFUNRBPSA-N 467.418 5.985 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 409209575 HCSMDERGUSYWGC-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB COc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 409219253 OVACBYCSWPSFMI-BRJLIKDPSA-N 465.174 7.094 30 40 JKEB N#Cc1c(/N=C/c2ccccc2OCc2cccc3ccccc23)oc(-c2ccco2)c1-c1ccco1 409370432 QSEBKNOBSJWJHW-HNSNBQBZSA-N 484.511 8.154 30 40 JKEB COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409407050 ZLOCWDDVVBEXBG-UHFFFAOYSA-N 468.738 5.370 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(F)c2)o1 1531227104 PLTRAOALUQEVFW-VULFUBBASA-N 468.326 5.783 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCc1ccccc1F 1531268926 MZJBRGAWBSRGML-RWPZCVJISA-N 494.364 5.712 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531382805 MXWKODYCCUBWAJ-OGLMXYFKSA-N 457.917 5.010 30 40 JKEB C=CCSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC 1889296364 RTIHVAOGCPRTHR-UHFFFAOYSA-N 467.641 5.508 30 40 JKEB Cc1cc(Cl)ccc1OCC(=O)Nc1sc(C(=O)Nc2cccc(C)c2C)c(C)c1C#N 871224 DTVNYQGPQRBYEY-UHFFFAOYSA-N 467.978 5.777 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 1451374 UKUJVIWNXVPZSI-XMMPIXPASA-N 490.987 5.820 30 40 JKEB C=C(C)Cn1c(SCC(=O)NCCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2257935 AEFGURQZRHGZPY-UHFFFAOYSA-N 499.680 5.305 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCCC3)cc2)c1O 3068712 GBOOUTDUCJNHIO-SRZZPIQSSA-N 454.162 5.277 30 40 JKEB N#CCSc1ccccc1NC(=O)COc1ncnc2scc(-c3ccc(Cl)cc3)c12 3534160 XTFXIJTUJJZTQW-UHFFFAOYSA-N 466.975 5.645 30 40 JKEB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1OCc1ccc(Cl)cc1Cl 8396580 LBPBXLONOYVUAC-OAQYLSRUSA-N 465.402 5.353 30 40 JKEB N#Cc1c(OCc2ccccc2Cl)nc2c(c1-c1ccccc1Cl)CCc1ccccc1-2 8450696 MYJSNGFLRKACFL-UHFFFAOYSA-N 457.360 7.272 30 40 JKEB CC(/C=C1\SC(=S)N(CCCC(=O)N(CCC#N)c2ccccc2)C1=O)=C\c1ccccc1 8763483 JOZNSVXPNJXMSU-JMVKBBCFSA-N 475.639 5.561 30 40 JKEB N#C[C@H](c1ccc(Br)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 8857121 IPTISTZVHMJXOW-GFCCVEGCSA-N 460.175 6.085 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 8934225 RCJWDNFXOBHJMQ-SDHSZQHLSA-N 453.904 5.763 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1Cl 9008133 RMWYDQXKLUYGOP-FQEVSTJZSA-N 468.962 5.513 30 40 JKEB COc1ccccc1C=C1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21 9019544 WIEHOVVIOZZKOU-UHFFFAOYSA-N 492.491 6.278 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N 9041041 JGXSHQPIXJEUSU-GPXOXTDOSA-N 479.719 5.880 30 40 JKEB C=CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1 9669874 WNBZJZANVCQKCF-OAHLLOKOSA-N 484.050 5.706 30 40 JKEB Cc1ccc(/N=C2\SCCCN2C(=O)c2oc3ccc(Br)cc3c2C)cc1Cl 12541849 JEMYWIWMLDORLY-FLFQWRMESA-N 477.811 6.732 30 40 JKEB C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O 14711638 KTAQQSUPNZAWEY-MZNJEOGPSA-N 452.547 5.913 30 40 JKEB biogenic O=C(CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)NCc1ccc(F)cc1 16044753 VOCZDDNRBLVXRV-HNSNBQBZSA-N 498.554 5.651 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(=O)Cc3ccccc3)s2)cc1OC 16753126 OJBYAKRQBJVVCN-OGLMXYFKSA-N 486.597 5.763 30 40 JKEB CCOc1ccc(OCC)c([C@@H]2[C@@H](Cc3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 17611196 SLWBRDIYALSMGX-CCNCKIRNSA-N 475.592 6.128 30 40 JKEB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(/N=C\c4ccc(Cl)cc4)cc3)o2)cc1 18212697 VTZXGNBSGLBWMT-WGARJPEWSA-N 462.962 6.180 30 40 JKEB C[C@H](/N=C(/S)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22785139 ANWUINNDMYCNDD-NVQXNPDNSA-N 478.731 5.114 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115440 CGAMGLOCVKEDGO-YCPBAFNGSA-N 463.665 6.645 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccnc3)c2-c2ccccc2)cc1 32138986 GKEHLHLYOSSNIZ-QNKGDIEWSA-N 471.560 7.134 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1[C@@H](C)Oc1ccccc1 32604404 NRHFCXKFFVNBKQ-OAHLLOKOSA-N 473.396 5.097 30 40 JKEB COc1ccc(C(=O)C2=CN(c3ccc(Br)cc3)c3ccccc3S2(=O)=O)cc1 32984210 GRBRQULMMVMTFS-UHFFFAOYSA-N 470.344 5.107 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164899 KJNQTMVAYCTPHD-HHHXNRCGSA-N 480.564 5.560 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12 38555868 RMMPWNARLUDWQX-XKFOUBDBSA-N 465.678 5.707 30 40 JKEB CCOc1ccc2nc(Sc3ccc(C=C4C(=O)c5ccccc5C4=O)cc3[N+](=O)[O-])sc2c1 59490096 CQKHNKVTNYNWCM-UHFFFAOYSA-N 488.546 6.217 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 96793076 IGLARKWQZKOTRS-AJGXWLHTSA-N 468.582 5.941 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccc(C)cc3)nn2-c2ccc(C)cc2)ccc1Oc1ccccc1 100310253 IBSDYMBDUOSXAF-RUMWWMSVSA-N 473.576 7.708 30 40 JKEB CCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366570 UQYDBFYSEFZXKP-HWZYKGJISA-N 454.651 6.239 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc23)cc1 102717335 OOWJSWFGRCGYPA-MOBKVPTQSA-N 471.538 5.025 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 102930343 SGBWOXKSNCBIKM-TXTDGAROSA-N 498.623 5.256 30 40 JKEB CN1/C(=C\C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C(C)(C)c2ccccc21 102947848 XLYZDPLKRUKFOH-ULJHMMPZSA-N 473.038 5.399 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@@H]1NC(=O)N[C@H]1C 103028833 LPZXTQNJJLOMQX-AQKFKSFVSA-N 487.431 5.916 30 40 JKEB COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 107175079 USXPEFIPTBHOJD-NXNJFABFSA-N 468.940 5.274 30 40 JKEB C[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl 215719994 JJRSQRROPXCARB-UQJRAWQTSA-N 464.805 6.912 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3cccc(Cl)c3)nc2-c2ccc(Cl)cc2)cc1 408723224 RKCQWWUEBIRCQT-DHRITJCHSA-N 454.338 7.443 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)ccc1OC(=O)c1ccccc1 408890329 RLXYIPFYVPVKGQ-ZHZULCJRSA-N 479.355 5.560 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)cc(Br)c1O 408913067 PITLZKQOKWAMNF-XFKFKZEQSA-N 475.408 5.740 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)C(=O)N1CC 408915646 ZDXOHXFDYXHGPT-HUOZHCEOSA-N 461.543 6.350 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1cccc2ccccc12 408943321 RRXROSBMKFCVRJ-RGVLZGJSSA-N 466.331 5.896 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc4ncccc4c3)N(C)C2=O)cc1Cl 409009879 AHGPXFKXBUBDFV-ATZVAYEXSA-N 451.979 6.299 30 40 JKEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccccc1Cl 409042115 BKEMKPZQZABCGC-OXUBWTJQSA-N 458.761 5.642 30 40 JKEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)cc3C)C(=O)N2Cc2ccco2)cc1 409091297 SNNAGBKRBRGBJG-NARSBJQYSA-N 489.597 5.237 30 40 JKEB Fc1ccccc1COc1ccc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cn1 409100776 VDDDQUITLIQOHC-YPXUMCKCSA-N 468.248 6.027 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409210229 ISWFRMQNJRJPSO-UVHMKAGCSA-N 493.279 7.481 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1 409210663 KOGQRVBMFVKXEO-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409213506 PJGSOGPRNZFERU-UDWIEESQSA-N 496.932 5.726 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCc1cccc(F)c1 409215361 ZPSCUVSXZNQURQ-VULFUBBASA-N 458.327 6.325 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409283170 QGRXOSUYSOFVFU-UHFFFAOYSA-N 455.400 5.185 30 40 JKEB O=C(COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1)Nc1ccccc1 409285096 WILPBIYNILHXPF-UHFFFAOYSA-N 480.568 5.344 30 40 JKEB C=CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409315378 INQROOMNZJEYES-UHFFFAOYSA-N 466.379 5.654 30 40 JKEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 1531201897 DJNPERBNOVBHCF-WGARJPEWSA-N 486.410 5.525 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)cc2)cc1 883311 LRXXAANYTHRFMS-MMTVBGGISA-N 454.526 5.600 30 40 JKEB CCCOC(=O)c1cccc(/N=C2\N/C(=N\c3cccc(C(=O)OCCC)c3)c3ccccc32)c1 1896566 QOQCTPMGJXMDSR-UHFFFAOYSA-N 469.541 5.580 30 40 JKEB Cc1ccc2c(c1)/C(=C1/S/C(=N\c3c(C)cccc3C)N(c3c(C)cccc3C)C1=O)C(=O)N2 2073852 CBNVKSMEESDJHR-IOWYOWKASA-N 467.594 6.360 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc34)c2C#N)C1 2086378 GMRDMIYBSRNVTE-CQSZACIVSA-N 492.431 7.519 30 40 JKEB CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@H]2C1=O 3096142 IFMKCBLUUZJEOE-PLPSIAPQSA-N 498.582 6.039 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)cc1[N+](=O)[O-] 3771180 OYSHAHVTZNKXEY-NTFVMDSBSA-N 491.613 6.917 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 6474293 ZHCZASFKRZGHHD-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 8440100 FPQSBUHEOIJATM-NDEPHWFRSA-N 499.607 6.085 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3ccccc3Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 8872889 IZNULDOHPMZYDG-VULFUBBASA-N 488.939 5.983 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(CCCC)CCCC 9046672 MMQVMKLJNDUXAA-AJMMAXIBSA-N 471.726 7.566 30 40 JKEB biogenic CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(OC)cc3)sc2c1 9339543 QIAITLUVOJBTFD-NRFANRHFSA-N 492.578 5.548 30 40 JKEB CCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nnc2-c2ccncc2)cc1 9507550 ZRYSKZSCRZMJTD-UHFFFAOYSA-N 474.977 5.148 30 40 JKEB COc1cccc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)c1OCc1ccccc1F 9907451 NXGQFGMNGOZVHH-OEAKJJBVSA-N 462.546 5.922 30 40 JKEB FC(F)(F)c1cnc(N/N=C(\c2ccccc2)c2ncc(C(F)(F)F)cc2Cl)c(Cl)c1 12959331 WCDNNIUIJWDEKG-FJEPWZHXSA-N 479.211 6.686 30 40 JKEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cc(C)ccc3C)c([N+](=O)[O-])c2)c(C)c1 13148975 JAQYLFYQLGIIEM-ZVHZXABRSA-N 452.536 5.075 30 40 JKEB CCOc1ccc([C@H]2C3=C(Nc4ccc5ccccc5c42)[C@H](C(=O)OC)C(C)(C)CC3=O)cc1 14945088 LOBGOMNJUKKIQM-ZEQKJWHPSA-N 455.554 5.838 30 40 JKEB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859827 UHECMLGWGICZEF-NSHDSACASA-N 475.357 5.156 30 40 JKEB Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(OC(F)F)cc3)c3n2CCCCC3)c1 15953369 MCMGEFIWNQJGNS-UHFFFAOYSA-N 484.567 5.392 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Br)ccc2O)cc1)c1ccccc1Br 16449339 MPHAPFINLKJBRZ-FSJBWODESA-N 474.152 5.920 30 40 JKEB COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4ccc(Br)cc4)c(N)c23)cc1 20129765 YELUIRCLCLGBIF-UHFFFAOYSA-N 494.374 5.023 30 40 JKEB CCCOc1ccccc1NC(=O)c1oc2ccc(F)cc2c1-c1cc(C#N)c(=O)n(C2CC2)c1 32913486 XRKDMRUZIUBNMX-UHFFFAOYSA-N 471.488 5.648 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 44948728 YQZBDDAWXDJDKQ-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 59435513 HVTUXRBUOGVRJB-SWOYFSSUSA-N 472.803 6.414 30 40 JKEB CC[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N/n1c(C)nnc1SCc1ccccc1 59489970 BHBVRXHGJVHXTK-NSRYLYFRSA-N 464.595 5.438 30 40 JKEB COc1cc(C#N)ccc1Oc1ccc(NC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)cc1 62594932 FPTLJANEEJEMTI-UHFFFAOYSA-N 473.916 6.239 30 40 JKEB CCCCCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 97950464 QUVUCDJPQYSWCI-UHFFFAOYSA-N 486.707 5.990 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1 98001622 IAZMKIHAFFODCQ-UHFFFAOYSA-N 455.551 6.735 30 40 JKEB CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C\C=C/c2ccccc2)cc1 100010125 IFMDLEXQMACTLP-GLGFVMGMSA-N 460.770 9.962 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21 100201583 YKYQFBBKDBAOBX-NPGCFZLRSA-N 470.063 7.037 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)S/C1=N/c1cccc(C(=O)O)c1 100318075 JDOFGFKKUPOPMS-ZQQCWGMFSA-N 462.502 5.337 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 102681657 UZVGSUKCLHEXHY-AHWVRZQESA-N 491.385 6.265 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C 102798586 HRBQICAHYBYXIE-GHNGSUTGSA-N 496.610 5.223 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102865836 NXXJRVZMCITUFM-ZZIWUOEGSA-N 484.577 5.856 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102881209 AXUWBYITLAFDHK-MRJHHRETSA-N 462.477 5.509 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102881778 DEMSPFBIDLRWEZ-HOGKFDNTSA-N 490.606 6.081 30 40 JKEB CN1CCN(c2ccc(/C=N\c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 138749629 GMFHDZYMMIRXDX-ZQZJVFIWSA-N 465.623 5.181 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)c2C#N)cc1 215682747 IFXWHXBMUFINLB-WOJBJXKFSA-N 471.626 5.892 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 250540176 VATVEZPWZBEEGG-CZRMRZTFSA-N 490.390 5.383 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 253574396 SOEUEANXDWHOBK-DXDGKODSSA-N 485.367 5.112 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 408618656 LASOXOFDCXFLNO-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 408757059 WIBWJYWJNJXWOW-NDENLUEZSA-N 469.349 6.104 30 40 JKEB CSc1ccccc1/N=C/c1cc(C)n(-c2ccc(I)c(C)c2)c1C 408772393 OSLJUYQIPIQATQ-YDZHTSKRSA-N 460.384 6.480 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OC(=O)c1ccc(C)cc1 408888505 WGQQHWSCJRYRJB-HMAPJEAMSA-N 478.957 5.768 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(Cl)c1OCC 408897482 NGUNVGWYYLJBNI-UHFFFAOYSA-N 473.997 5.197 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Cl)cc3Cl)C(=O)N2Cc2ccccc2)cc1 408909377 CQLUYIXHSABEGY-KIRHYLPUSA-N 453.394 7.106 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1O 408911971 LGMCWSYLWUOVKU-BVGVAWRYSA-N 489.553 5.464 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1cccc(C(=O)O)c1 408912411 QQNMOPAFJVXWQR-MXAYSNPKSA-N 469.881 5.370 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cc(C)cc(C)c3)c(OC)c2)C2=C1CCCC2=O 408920746 LBTIYMMRPJTVQL-UHFFFAOYSA-N 499.651 6.714 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1)C1=C(CCCC1=O)N2 409047592 OUCCCJDBAOCNAL-UHFFFAOYSA-N 486.370 6.413 30 40 JKEB COC(=O)c1cc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)ccc1Cl 409076603 BAFHCXBMQZCOIG-BRQOLZEGSA-N 481.017 7.221 30 40 JKEB Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(Cl)cc1Cl 409137394 WFGWHJNVANWWTE-UHFFFAOYSA-N 452.297 5.113 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409180728 UTPAVFJXKUQFSY-KBKYJPHKSA-N 475.763 6.557 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Cl)c1OCC(=O)OC 409208177 BPTLVRALVBQTPR-UVHCEKQDSA-N 489.037 6.125 30 40 JKEB COC(=O)c1ccccc1-n1c(C)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1C 409248112 JZMWNBSYJFIQBH-LPYMAVHISA-N 479.989 5.734 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1 409301607 CSFDOPDZCHMFDN-UHFFFAOYSA-N 480.318 5.123 30 40 JKEB COc1cc(OC)c([N+](=O)[O-])cc1/C=N/c1oc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)c1C#N 409363195 UGOGBELMUYKXBC-OKCVXOCRSA-N 481.508 6.778 30 40 JKEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc(C(C)C)cc2)C4=O)cc1O 1081802665 DGTNXYAQZHPCTB-VWXZLZIGSA-N 456.494 5.581 30 40 JKEB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 1534690575 AGJPRCSTEKXDHG-SUHJCQGKSA-N 488.709 5.003 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(F)cc2)cc1OC 648465 KQPAHAVSQAUQBR-CCLHPLFOSA-N 493.575 5.404 30 40 JKEB COc1cc(Cl)cc(/C=C2\S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)c1O 2083959 ODCMCJCAVWQRCI-AVXIRIOFSA-N 464.974 6.480 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 2185712 LDJJEZPXSWMYLV-NIYFSFCBSA-N 496.434 6.841 30 40 JKEB Oc1ccc(Cc2ccc(O)c(/C=N/c3ccc(Cl)cc3)c2)cc1/C=N/c1ccc(Cl)cc1 3167868 JXBMYSJQBQETSK-RVSCTIAXSA-N 475.375 7.497 30 40 JKEB CCCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 6162530 LICLJLVQBDEQKR-JHOBJCJYSA-N 499.651 6.713 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)cc3)c2C#N)cc1OC 6245176 AWODMPQVZUOSDQ-UHFFFAOYSA-N 495.604 6.344 30 40 JKEB CCCCCCCCCCCCCCC1=NN(C(=O)c2ccc(N)cc2)[C@](O)(C(F)(F)F)C1 8386504 PSOCYYGLIJCLFV-XMMPIXPASA-N 469.592 6.813 30 40 JKEB N#Cc1ccc(/C=N/N=C2\SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)cc1 8399182 VETKEVSSQOGFOI-NKNQJUAYSA-N 484.588 6.962 30 40 JKEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 8789241 HLOVBOMRFHSFEN-GYBROPAQSA-N 488.672 5.564 30 40 JKEB biogenic Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)n1 9244713 XUCDASKYGVQEKS-QGZVFWFLSA-N 455.584 5.323 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9329609 VYNGFOYIGMKLAO-OAQYLSRUSA-N 482.414 5.705 30 40 JKEB O=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9331718 ROYCXDIKYKNQDS-NSPYISDASA-N 480.824 5.644 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9359899 RQIXNEJKCOSJME-AFMDSPMNSA-N 499.611 5.173 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4cccc(C(C)=O)c4)C3=O)n2)cc1 9425579 DASRYUBWMWJVPX-QCWLDUFUSA-N 495.564 5.240 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 9470965 VPCPFHDWPVQBLJ-AREMUKBSSA-N 496.519 5.957 30 40 JKEB CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1 9850776 JZUGBIIGQBTOHR-AQTDBHCXSA-N 483.590 5.446 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCCCOc3ccc(C(C)(C)C)cc3)c2)SC1=S 12285416 WDEXRCYEMWBYQD-NKFKGCMQSA-N 467.656 6.219 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc3oc4ccccc4c3c2)n2c(nc3ccccc32)N1 12416652 RRXBMUANTRGAHA-MUUNZHRXSA-N 455.517 7.108 30 40 JKEB Cc1ccc(NC(=O)Nc2ccccc2C#N)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 12564102 CZUMJBUMSMQWNR-UHFFFAOYSA-N 488.541 5.626 30 40 JKEB COc1ccc(OC)c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)c1 13567829 RCTQADJSXQOSHD-IBGZPJMESA-N 473.491 5.886 30 40 JKEB COc1cc(C)ccc1-c1cc(-c2ccccc2)nc(Sc2ccc([N+](=O)[O-])cc2C=O)c1C#N 13573995 BUKMDVDYRXPPPA-UHFFFAOYSA-N 481.533 6.476 30 40 JKEB C=CCc1ccc(OCCCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c(OC)c1 13768562 WHYGPRUIBRSKHF-UHFFFAOYSA-N 498.623 6.449 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 13881894 QJZSMPSCJQEEPA-XMMPIXPASA-N 486.033 6.066 30 40 JKEB O=C(/C(=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1)c1ccccc1 14358819 IPJKPSRDNDNNQJ-FXBPSFAMSA-N 469.566 6.618 30 40 JKEB Cc1ccc(-c2cc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c3ccccc3n2)c(C)c1 15280165 HACUWYMGHSWPGP-UHFFFAOYSA-N 481.527 5.761 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(OC(=O)c4ccc(Cl)cc4)c3)S2)cc1 15932123 IYYGSRIXIJPDKI-STZFKDTASA-N 464.930 5.459 30 40 JKEB CN(C)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3cccs3)s2)cc1 16753167 PDDMKWXHYFACJN-AFUMVMLFSA-N 482.034 6.289 30 40 JKEB COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC(C)C 20568856 OKWJMZOODBKPOM-SANMLTNESA-N 491.584 5.073 30 40 JKEB C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)C1 20648333 ZIQZLVSIQXOILV-QEIBWJMMSA-N 455.938 5.006 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(O)c1 25181916 BFAZHOCWWAWXEJ-VWLOTQADSA-N 482.596 5.402 30 40 JKEB NC(=O)c1c(N/C(S)=N/C(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCCC2 33392181 HGNYYBPYUZHESS-UHFFFAOYSA-N 484.455 5.785 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)nc2c1 38180011 HNEDAJQIZAEMII-ZKJHFGPLSA-N 483.793 7.880 30 40 JKEB CCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1 97959790 MOKHTFRSVWJOBP-OBSKASRASA-N 465.663 6.153 30 40 JKEB O=S(=O)(c1ccccc1)N1C(=S)N(c2ccccc2)C(=N/c2ccccc2)/C1=N/c1ccccc1 103710982 QODOCEHJHRJGGR-MGZNUUIQSA-N 496.617 5.943 30 40 JKEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NC[C@@H](C)c2ccccc2)S1(=O)=O 224578447 PTDCVQKMQRQJLJ-LJQANCHMSA-N 493.028 5.355 30 40 JKEB C=CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226327096 LNGALAVANYQMOU-UHFFFAOYSA-N 463.098 5.520 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5-c5ccccc5)C(=O)[C@@]4(C)CC[C@H]32)C1 252496307 PGGFCLMQRKOKDA-QWMKUFSPSA-N 484.640 6.329 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1OCc1ccc(Br)cc1 408532791 VXGKZKBCTAAVIV-STZFKDTASA-N 465.372 5.920 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccccc3)o2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408811796 MWIRDLHQGVRLGP-OGLMXYFKSA-N 479.001 6.383 30 40 JKEB C=CCn1c(C)c(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc21 408820541 YKLFFCFRRKUREC-SVUGQILASA-N 470.662 7.190 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(C)C 408863650 UAYAPTAGMPSHKM-ZFAAOADMSA-N 492.685 7.303 30 40 JKEB CCCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cccc1OC 408909545 DNIHBKIPCLJCFX-VXQSOKKJSA-N 472.610 6.597 30 40 JKEB C=CCOc1c(Cl)cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OCC 408916690 YSZUFRNWZPHECZ-RHANQZHGSA-N 495.044 7.247 30 40 JKEB CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4)cc3)c2C)C(=O)N1CC 408930472 XMISGVXHUBXZIH-JMCHZZBBSA-N 459.615 5.985 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cccn3-c3ccc(OC)cc3)SC2=Nc2ccccc2)cc1 408955068 VVNACKWNBHUMJD-WBLURPLBSA-N 495.604 6.299 30 40 JKEB Cc1c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1C#N 409071477 OVRBHALNPGUPQT-AFUMVMLFSA-N 464.500 5.102 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc4ccccc34)c2C(=O)Nc2ccccc2)C1 409089477 JFXGMUIZYHCGPD-VYUDFNMKSA-N 466.650 8.055 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(C)cc1 409098469 LTPPYLIRQNQVHT-XKJRVUDJSA-N 463.887 6.486 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1Cl 409202969 TXRQWTAPRKWKPJ-FDAWAROLSA-N 492.402 8.514 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(=O)OC)c2C)S/C1=N/c1ccc(F)cc1 409229232 LWIUBGQJJNERHK-XNMVVWAFSA-N 477.561 5.644 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)OC)o2)S/C1=N/c1ccc(OC)cc1 409239146 GQKNKGOPUVJLSE-ZBNITPKASA-N 462.527 5.366 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)S/C1=N/c1ccc(OC)cc1 409242272 QGSLLZFZKGRTOB-KVFPXDIISA-N 459.615 6.343 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Cl)c1O[C@H](C)CC 409248968 RVCINUGRVPEDDL-LERQBPFVSA-N 477.001 6.679 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(F)cc1 409305956 OSNQKWVJKLKPSP-UHFFFAOYSA-N 462.278 5.594 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)c(N2CCCC2)cc1C 409333127 IVNADZUIHHLLAD-MRXNPFEDSA-N 481.438 5.772 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1c(C)cccc1CC 409357317 PXAOLYSXURUMMN-UHFFFAOYSA-N 480.634 5.352 30 40 JKEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409365907 ZMRBFFUDZNKXDR-UHFFFAOYSA-N 484.339 5.269 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cccc(Cl)c2)c1C 1531283248 PRFFCLNHXWETEM-MZJWZYIUSA-N 497.824 6.055 30 40 JKEB C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H]3[C@@H](C=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]42C)OCCC[C@]31C 2332242444 SBUQYQRGLGVXIP-YJPHIFTGSA-N 484.677 6.482 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S/C(=C\c3c[nH]c4ccc(Br)cc34)C(=O)N2C)cc1 995461 FMMQMFBXBNQOPG-XZMUBEAGSA-N 484.375 5.341 30 40 JKEB O=C(C[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(Br)cc1 1895915 JHQFDHSPOYHZMH-CBKLDFKFSA-N 491.449 5.425 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3c(/N=C/c4cc([N+](=O)[O-])ccc4O)cccc23)c1 2065909 HPLZEKWZURHABD-BKHCZYBLSA-N 456.414 5.569 30 40 JKEB O=C1C(=Cc2cc(Br)ccc2OCc2ccccc2Cl)C(=O)c2ccccc21 2751506 GMOFKVXDAWNDNN-UHFFFAOYSA-N 453.719 6.144 30 40 JKEB CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)c2ccc(Cl)cc2Cl)C1 3218498 QUIDMNPNZYKGLK-UHFFFAOYSA-N 466.342 6.451 30 40 JKEB COc1cc(-c2cc(C(=O)N(CCC#N)c3ccccc3F)c3ccccc3n2)cc(OC)c1OC 3299067 FARJHUZIJPGGQJ-UHFFFAOYSA-N 485.515 5.627 30 40 JKEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc(Cl)c1O 4105591 VMZLIIOKKAENDK-AFUMVMLFSA-N 461.913 5.172 30 40 JKEB CCc1c(O[S@@](C)=O)ccc(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)c1OC 4107577 ZQQHIMHBIXFDBC-PVAZPRTOSA-N 465.527 5.144 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccccc3Br)cc2)c1O 4181470 HTXFSOIVVUGOGW-ZMOGYAJESA-N 484.306 5.465 30 40 JKEB COc1ccc(N/C(S)=C(/C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)cc1 4288225 LAAJGOAFMAJSCR-UHFFFAOYSA-O 450.540 5.065 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccccc1 6446597 HCKXWCZMJLQEDL-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)cc1 8451148 WWVCCYGONWMKSH-UHFFFAOYSA-N 463.609 6.150 30 40 JKEB CCCCOc1ccc(C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)c2nc3ccccc3o2)cc1 8915602 LRSIWFMXCKZJKQ-JWGURIENSA-N 487.552 6.456 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccs3)cc2)c1 9124358 RDRYUAAUOUYZJN-SANMLTNESA-N 496.588 5.809 30 40 JKEB CC(C)(C)c1cc(NC(=O)CSc2nc3ccccc3n2CCC#N)n(-c2ccccc2)n1 9126678 BCGHJCXXPTVARI-UHFFFAOYSA-N 458.591 5.164 30 40 JKEB O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 9310441 PQNXOFJYEMQOBF-ONWFGBBZSA-N 452.478 5.378 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c2ccccc21 9423965 HHEAHCNMNQFZEW-JVWAILMASA-N 465.549 6.794 30 40 JKEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N/Nc1cc(C(F)(F)F)ccc1Cl 9434609 RUPSJRRVYSZRCZ-MTDXEUNCSA-N 477.899 5.981 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 9993679 YFNLVFWGWOMXII-SANMLTNESA-N 484.596 5.865 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O)c1ccccc1 11869181 PPJPEIKHGDMJLV-UMMPJKARSA-N 490.508 5.012 30 40 JKEB biogenic Cc1ccc(-c2ccc(C(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)o2)cc1Cl 12284807 BQASCPXVKAHVCD-CSKARUKUSA-N 467.746 7.827 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(NC(=O)CCC)cc2)nnc1-c1ccc(OC)cc1 12791319 SCQFTFIKZXRMJZ-KRWDZBQOSA-N 464.591 5.242 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)nc2cc(Cl)ccc2c1=O 12801616 XFDWSOPIDPNNHI-UHFFFAOYSA-N 469.994 5.196 30 40 JKEB Cc1ccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(C)c(C)c2)cc1 13285783 JFZYRDOXXQMSSS-CNPBBGJZSA-N 492.069 7.444 30 40 JKEB CN(C)c1nc(-c2ccc(Cl)cc2)c(/N=N/c2ccc(C#N)cc2C#N)n1-c1ccc(Cl)cc1 16186622 GXOWYCUCLBNADZ-QNEJGDQOSA-N 486.366 7.071 30 40 JKEB COc1cccc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1OCc1ccccc1F 16311207 MHAVVYQNOZMCOG-KBVAKVRCSA-N 466.512 7.281 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 16713720 BYGOFXACDNNQDP-SANMLTNESA-N 470.569 5.656 30 40 JKEB C=C(C)CSc1nnc2c3c(nc(SCc4ccccc4)n12)-c1ccccc1CC3(C)C 16850839 XKJKSVPWACWAEH-UHFFFAOYSA-N 458.656 6.586 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N(CC)c2ccccc2)ccc1Cl 24981756 XZJNQBDUSHNUGZ-UHFFFAOYSA-N 489.424 6.041 30 40 JKEB CCCCCCCCCCOC(=O)Cn1c(COc2cccc(OC)c2)[n+](C)c2ccccc21 38140895 VZAABTACONNWBS-UHFFFAOYSA-N 467.630 5.737 30 40 JKEB O=C(Nc1ccccc1Br)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573821 LGDVRRAECLNBGT-MRVPVSSYSA-N 484.059 5.423 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccs1)c1ccccc12 97986483 DHOSMAYSJFLDQS-UHFFFAOYSA-N 485.627 6.884 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 100136676 BPTPOYZFHIFSDT-KDYSTLNUSA-N 485.605 5.601 30 40 JKEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Cl)c(Cl)c1 102658129 QZVNLJRTCSJOES-PLRJNAJWSA-N 461.146 5.601 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1 102860974 PEOJCBJDDWQPDV-WOOAAIBNSA-N 450.516 5.432 30 40 JKEB Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21 102919813 FTTKFDCSVAEVNL-GXNHVJGDSA-N 495.575 5.611 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(F)cc1 102933256 LPCIEZPOZKOLHI-YDJIHCHBSA-N 493.447 5.109 30 40 JKEB Oc1cccc(/C=N/c2ccc(CCc3ccc(/N=C/c4cccc(O)c4O)cc3)cc2)c1O 102934282 MPDJXZNLQVPJLO-YAGSLNJISA-N 452.510 5.795 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223603009 APSWNCKMGBMYBA-RINBBNGASA-N 461.675 7.120 30 40 JKEB C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3[C@@](C)(C(=O)O)[C@@H](O)CC[C@@]43C)[C@@H]2[C@@H]1C 256013326 YIMHGPSYDOGBPI-HHEANXEDSA-N 470.694 6.269 30 40 JKEB biogenic,in-vitro COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccccc1Cl 408533436 YPIWUILIPBYDHH-BKUYFWCQSA-N 485.392 6.473 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(C)c([N+](=O)[O-])c2)c1C 408790945 ZLSCHEGXYRKTKZ-XMMPIXPASA-N 483.524 5.052 30 40 JKEB CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1Cl 408813163 PSGOYBOTFHHCPL-KSEXSDGBSA-N 463.277 5.861 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccc(C)cc1 408910468 WSRJHGHJXAEGSO-XGMHSBOJSA-N 471.582 5.636 30 40 JKEB O=C1/C(=C/c2c3ccccc3cc3ccccc23)S/C(=N\c2ccccc2)N1Cc1ccco1 408916729 GOKMHCKVLGSXBH-VJJXQLHZSA-N 460.558 7.390 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408931554 NCALQJOZSNEVAZ-JVWAILMASA-N 481.936 5.423 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408967320 UXGGYSUUEAXXKA-CPNJWEJPSA-N 471.376 5.060 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409087191 BBKQXHOYJYSTJO-KBKYJPHKSA-N 495.797 6.727 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1 409210851 HBHXSZOEMBOBTP-XODNFHPESA-N 494.853 7.217 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409222566 BYZQPLFEWDENKZ-PCLIKHOPSA-N 486.543 5.625 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)c1 409241117 IUCJPKGHLYJQJO-NDENLUEZSA-N 453.361 6.218 30 40 JKEB Cc1ccnc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c1 409285593 WETPEALULWVBGN-UHFFFAOYSA-N 473.536 5.803 30 40 JKEB CC[N+](C)(CC)CC(=O)Nc1c(C)cc(-c2cc(C)c(NC(=O)C[N+](C)(CC)CC)c(C)c2)cc1C 670422173 IUDMVOHJCNSMKX-UHFFFAOYSA-P 496.740 5.437 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 781295 MZSDNCZKASVHGO-ZHRRBRCNSA-N 475.532 6.080 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cc1 1414695 DKECUFNGXQKCOB-VWLOTQADSA-N 454.501 5.436 30 40 JKEB N#Cc1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc2c1CCCCC2 1895130 CNHVZDMBUXLOGS-UHFFFAOYSA-N 454.646 5.503 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)CCCC3 2075851 UBRDYGLGHCCJIW-YSURURNPSA-N 454.895 5.041 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1C 2085819 ZFVFOGVHHZXMRC-ZPBMXBNWSA-N 470.638 7.436 30 40 JKEB COc1ccc(C2=C(/C=N/c3ccc(C)cc3)[C@H](c3ccccc3)c3ccccc3O2)cc1OC 2290710 FNAWAYFOBJWGOZ-VMCVTNGESA-N 461.561 7.350 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2sc(C)c(C)c2c1=O 2371062 HAOHSTMMFMOKSF-UHFFFAOYSA-N 454.404 5.298 30 40 JKEB CCCCCCCCCCOc1ccc(/C=N/c2nc3ccccc3n2Cc2ccccc2)cc1 8399212 OODBFWLNODZYBV-FEZSWGLMSA-N 467.657 8.355 30 40 JKEB C=CCOC(=O)c1sc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)nc1C 8914679 MQRFWAHNIAGKJW-UHFFFAOYSA-N 461.779 6.222 30 40 JKEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccc(F)cc2)cc1 9846410 BHONTNUCHXCQBJ-YRUIYKTESA-N 497.979 5.648 30 40 JKEB Clc1ccc(CN/N=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)cc1 10119139 CADBVYYTWKHGFA-MUFRIFMGSA-N 479.805 6.958 30 40 JKEB C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(=O)oc2c1C 12296331 PERXRDOVMBOTTK-UHFFFAOYSA-N 488.584 5.146 30 40 JKEB biogenic Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 12349228 AXPLSTWCYNFTLE-BVZFJXPGSA-N 472.013 6.854 30 40 JKEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 12579862 RSIFRBLCVZDPFI-UHFFFAOYSA-N 469.651 5.650 30 40 JKEB CC(C)(C)c1ccc(CSC2=Nc3ccccc3/C2=N/Nc2cccc(C(F)(F)F)c2)cc1 12855993 XCQKMCMNDDEUSG-SJIPCVTESA-N 467.560 7.796 30 40 JKEB COc1ccc([C@@]2(C(F)(F)F)NC(=O)N(c3ccc(C)cc3)/C(=N/c3ccc(C)cc3)S2)cc1 13302556 WIGLZIZFHPXCPR-KNQUJZAFSA-N 485.531 6.678 30 40 JKEB Cc1cc(C)c2cc3c(nc2c1)S/C(=N/C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 13562173 WCTDGZSNRFHESO-PBJDEKFSSA-N 461.587 5.223 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567821 PKFFAEORTCELMD-SFHVURJKSA-N 453.510 5.015 30 40 JKEB N#CC(C#N)=c1cc2c(c3ccccc13)=N[C@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23 13763883 SOSSTXKLKWXPIT-LITRCPILSA-N 490.610 6.202 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cccc(C(F)(F)F)c1 15945270 JEILMIPTPCTXNE-MQXLDCHVSA-N 463.550 6.480 30 40 JKEB C/C(=N/N(CCCCN(/N=C(/C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 17417789 GXMHQWLRHZPXTR-YSBSNMNTSA-N 474.652 7.628 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 18156728 WCUPTPSULLBYOX-AREMUKBSSA-N 498.608 6.608 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc(C)c1 20034856 OZFZITPVYKFMGN-UHFFFAOYSA-N 499.651 6.556 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)c2cc(OC)ccc21 28182804 SGRIDURZBZHTAS-VYYCAZPPSA-N 468.553 5.624 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1O 33399107 ITLDWVABFBGUDU-YVLHZVERSA-N 451.491 5.554 30 40 JKEB CCn1c(C)c(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)c2ccccc21 33614888 LADNAWBMQKIVIH-HNSNBQBZSA-N 489.575 7.536 30 40 JKEB C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 45386678 IEWHEHWXBLPFER-DAZKRMNKSA-N 454.607 6.213 30 40 JKEB biogenic,in-vitro C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCc1cccc(C)c1 59136336 ZYILICLRFFKARW-CJLVFECKSA-N 486.568 6.113 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc3ccc(/N=C/c4ccc(F)cc4)cc3s2)c(C)c1 59461308 VNNVIVYTDKVNFA-UVHMKAGCSA-N 463.603 6.842 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F 100030629 FIBZURAGUBBPQB-HBRQFSJYSA-N 496.181 6.999 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(Cl)cc1 100355384 SUTJJFAUYJPUHU-FAJYDZGRSA-N 466.179 8.400 30 40 JKEB Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O 101650271 OKSUZJGPOXZHRS-CDTGLVORSA-N 456.782 5.545 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102724289 MVWBWXMVXFNXMD-YDJIHCHBSA-N 491.550 5.455 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Br)cc1)C2=O 118916244 USYILRBKYRYHRW-WISZKZHUSA-N 455.436 6.335 30 40 JKEB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCCCC1)C2 217385869 CAFLOWWGYFEBFJ-IJXSMWBGSA-N 474.706 5.503 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccccc1 408594621 UJPUMXUDFUWLRM-AFUMVMLFSA-N 485.334 5.886 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702389 BFXBKUCSSLQDFI-NRFANRHFSA-N 472.379 5.151 30 40 JKEB O=C1NC(=Nc2ccc(C(=O)O)cc2)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408820024 SPOGEFJQTKCFQI-BKUYFWCQSA-N 464.930 5.509 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1cccc(F)c1 408862232 DPPUKUXDSWMUPY-CFRMEGHHSA-N 496.991 6.657 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C(=O)N1CC 408930831 CPHZTQJCAPYDGE-PGDMKJPCSA-N 488.009 5.068 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1C 408960527 GKZPMWRPHMXERO-UDWIEESQSA-N 470.425 6.909 30 40 JKEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12 408979095 LFXXOTCBOUWHEU-UHFFFAOYSA-N 472.504 6.510 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409067843 RKHCVKGVTZIRKR-ZVHZXABRSA-N 474.922 5.474 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc(OCc4cccc5ccccc45)c3)c2C#N)C1 409080818 OKYFKLIDEMPUBO-VCKRIQSUSA-N 478.661 8.254 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccccc3Cl)c(Br)c1)[C@H]1C=C[C@H]2CC1 409147253 VOJAYWVLBWZFGX-SZEPRXPOSA-N 499.792 5.213 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccccc2)cc1Cl 409202089 OTNPCHUUPUZEEZ-DHRITJCHSA-N 457.755 6.179 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1 409315924 KYQTVASGRUXDTI-UHFFFAOYSA-N 494.349 5.083 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cccnc2)c1C 1531244921 HTYDVDNCGTXBOI-OWAQKBPCSA-N 478.394 5.357 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc(F)c1 797788 QZDPXUNPXYFNBO-DEOSSOPVSA-N 455.485 5.146 30 40 JKEB CCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OCC 1422763 FXDSLKYGFFTJQZ-GDLZYMKVSA-N 455.554 6.617 30 40 JKEB C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1819588 BIRRXXMNZAAFDX-UHFFFAOYSA-N 477.674 5.349 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(CC)c1 2411054 YLMDQFNOYMIGOW-UHFFFAOYSA-N 453.590 6.125 30 40 JKEB CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1 3221999 FOUAQVHBLOYCFW-UHFFFAOYSA-N 488.016 6.314 30 40 JKEB N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl 3656941 ONNWGFGPJJRLTP-GVAUOCQISA-N 470.359 6.278 30 40 JKEB c1ccc(N=C2N(c3ccccc3)C(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)cc1 8399357 YXKSGKXJAVKRBD-CKPZXZHVSA-N 491.598 8.161 30 40 JKEB N#Cc1c(SCc2c(F)cccc2Cl)nc(-c2cccc(C(F)(F)F)c2)c2c1CCCC2 8857421 HZJWFRQPESZEDV-UHFFFAOYSA-N 476.926 7.603 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 8894351 QEBHRPUMGBCMJQ-JOCHJYFZSA-N 492.959 6.434 30 40 JKEB O=[N+]([O-])c1cc2c(cc1/C=N/Nc1cc(-c3ccccc3)c3cc(Br)ccc3n1)OCO2 8952368 DVNLRGNWAGZYDY-BRJLIKDPSA-N 491.301 5.747 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(F)cc3)sc2c1 9135607 UZPCMBUXWCAHLN-OAQYLSRUSA-N 460.486 5.227 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 9174698 LAIIPZGWYCPXSI-HHHXNRCGSA-N 484.596 5.104 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(Br)cc3)c2C)ccc1I 9311170 VAPBXFRPKNFJCR-FSJBWODESA-N 493.186 6.520 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1 9339552 AXKWCUSRPBYLSI-SANMLTNESA-N 489.543 5.328 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C#N)nc2scc(-c3ccc(C)cc3)c2c1=O 9385759 IAJFHUNTOZDVSB-UHFFFAOYSA-N 472.595 5.222 30 40 JKEB Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3cn(CCC#N)c4ccccc34)cs2)c(C)c1 9607839 QQMZKTWPMXEJIB-UHFFFAOYSA-N 471.630 5.674 30 40 JKEB COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 9934783 HDDZVXCWSLHHRZ-UHFFFAOYSA-N 482.168 5.348 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)nnc1-c1ccoc1C 13112751 FTSWGXFZNYDKJQ-QFIPXVFZSA-N 488.638 6.005 30 40 JKEB N#Cc1c(/C=C/c2ccc(C(=O)O)cc2)cc(-c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 13138116 TVILJASWYYGNII-JXMROGBWSA-N 484.342 7.202 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 13548532 SKPYADFWXAONIO-MUUNZHRXSA-N 493.559 6.254 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccccc1 14067710 XUGWCCXJVJBTOI-GOSISDBHSA-N 491.686 5.946 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1O[C@@H](C)CC 15231344 AXCBTVDAAUWJGU-HCZVKUGISA-N 493.398 6.056 30 40 JKEB COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19535393 ULOGFCDRQJWMRP-QFIPXVFZSA-N 473.997 5.534 30 40 JKEB Cc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O 32115226 WGXTYSQDRCACBN-JQAMDZJQSA-N 477.692 6.954 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 33675514 OXIVTXXISYEAKS-OAQYLSRUSA-N 489.472 6.499 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 33930687 WNWYRMLAWOBHBG-WTVARKITSA-N 493.575 5.546 30 40 JKEB Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2cccc(C#N)c2)cc1 67245050 LWAGYSMLHOGTIC-UHFFFAOYSA-N 487.606 5.673 30 40 JKEB CCOCCCN1C(=O)C(Nc2ccc(C)cc2)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 85409676 VVWJAZNLQMQRHZ-MHZLTWQESA-N 454.570 5.554 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc(=O)oc2cc(CC)ccc12 89286869 HOLLOHYMMGKPED-UHFFFAOYSA-N 463.559 5.013 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(NC(=O)CCCCC)cc1 98001195 LYTXYPXKSLYFDI-UHFFFAOYSA-N 486.785 9.197 30 40 JKEB biogenic CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 100241721 NCPFROAQCNLQJX-AZYSCILLSA-N 459.929 5.921 30 40 JKEB CCCN1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 100260161 TUYQUBMTBGIFEW-YFGQCYJXSA-N 462.531 5.408 30 40 JKEB CC[N+](CC)(CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 100744198 MFUCFIXJPGPRBR-BPKBXIJRSA-N 462.695 5.359 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 103314062 VMPOJWXUMCCMAZ-OQKWZONESA-N 499.405 5.855 30 40 JKEB CCO/C(=N/c1ccc([N+](=O)[O-])cc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1 104229401 WZDPFBFZUCBVPX-OHYPFYFLSA-N 468.578 7.344 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 106707230 BIUWBTICTPWDCK-UNOMPAQXSA-N 474.376 5.567 30 40 JKEB Cc1ccc(N2CCN(CN3C(=O)/C(=N\c4ccccc4C(F)(F)F)c4ccccc43)CC2)cc1 226757786 YPBXXHBZMVJHLW-GDWJVWIDSA-N 478.518 5.261 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccc(Cl)cc1Cl 408532050 SDFNFXKICSLJMP-NHDPSOOVSA-N 489.811 7.117 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1c(C)cccc1C 408596283 QXUPVPXCQNXKQC-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 408741641 MUTOCJRVLIDSJH-LICLKQGHSA-N 494.197 6.908 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccccc2OCc2cccc3ccccc23)S1 408751982 DJWJRJQBHVPMPA-WGOQTCKBSA-N 495.560 6.527 30 40 JKEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1)Nc1cccc(Cl)c1 408760293 WFIBVNPTXIJPKV-BKUYFWCQSA-N 463.946 5.249 30 40 JKEB N#Cc1ccc(COc2ccc(/C=N\c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)cc2)cc1 408810338 JMCACIBXDCXEAO-MZFJOGFUSA-N 497.664 6.891 30 40 JKEB C=CCc1cc(C=O)cc(Br)c1OCc1ccc(I)cc1 408851250 APSKEERGKDLMOP-UHFFFAOYSA-N 457.105 5.174 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(OCC)c(OC)cc2Cl)S/C1=N/c1ccccc1 408928489 CARQKDZZHABGBY-SXZIKPQKSA-N 460.983 5.388 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc(Cl)c1OCC 408934501 BCRDUNPSRBXWOM-HZUBOICTSA-N 473.016 7.715 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OC)c(Br)c3)S2)cc1 408950075 DHYORWIQOQIDHS-MHWRWJLKSA-N 467.772 5.401 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)S2)cc1 408953427 PMUVSYWUTBNRGN-FSJBWODESA-N 461.543 5.113 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c1C 408965772 IMAJAZLXLXHUPF-PROUQTRWSA-N 492.648 6.856 30 40 JKEB Cc1c(Cl)cccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 408976863 UHJHLUWBIYPPTQ-WAMJVRJTSA-N 470.981 7.717 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC 409044151 OAQFIWSWIASGFW-IZZDOVSWSA-N 472.797 5.415 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)S/C1=N/c1ccc(Cl)cc1 409084780 QLURCMLIPHQGRN-SXVBQMOPSA-N 488.993 5.305 30 40 JKEB CCCOc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409084861 NFBLQKQKYCQAHS-SAOCZUBPSA-N 478.658 6.962 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(CCOc3ccc(C)cc3)c3ccc(Br)cc23)C1=O 409129488 GWUDKFQBWJMOLW-XKZIYDEJSA-N 497.414 6.014 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)C1=O 409137675 XWAICGXKCXZJOM-JAIQZWGSSA-N 453.361 5.674 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409193001 HVCSMLAANMHCAS-YBFXNURJSA-N 494.794 6.307 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)c1 409200040 FTCRMGOPLGXQQV-DHRITJCHSA-N 473.208 7.158 30 40 JKEB C#CCOc1c(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Br)cc1OC 409202658 SMKAKILAOYPZDL-BIOVLPJHSA-N 485.447 6.304 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OCc1ccc(Br)cc1 409213219 RQDDGTXATDDLOO-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(Br)cc1 409217059 RDGQJSVGGXTZKT-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)N1C(C)C 409217181 SZBCLUJKGWWFGO-FBWGNZTPSA-N 498.446 5.989 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1 409308032 VWJJGXIXMZXBOG-UHFFFAOYSA-N 479.580 5.788 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409366414 RFKIAZLAYNULMS-GOSISDBHSA-N 498.052 5.265 30 40 JKEB COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccccc3OC)C5=O)c(O)nc2c1 1081801715 QFFSNUSFKYHSSS-QVHMZZSFSA-N 495.487 5.015 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 1531163128 MMHYETCWSPFTIR-MXAYSNPKSA-N 495.333 5.507 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037879285 KZQIZQQPBXVICR-JUIYCPNDSA-N 498.953 7.260 30 40 JKEB C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 634032 NRDOUUWYZSFIAS-SANMLTNESA-N 467.521 5.420 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc2ccccc12 703206 GWDSTERLNAOLKV-WINIVTDRSA-N 484.596 5.083 30 40 JKEB CCCCCCCCn1c(O)c(C(=O)Nc2cccc(Cl)c2Cl)c(=O)c2ccccc21 2291440 FAOJEGUJALWLDW-UHFFFAOYSA-N 461.389 6.627 30 40 JKEB CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3nc4ccccc4nc32)cc1 2362565 SOFDGFKWHOOSSA-OKCVXOCRSA-N 478.556 5.317 30 40 JKEB CCOc1ccccc1/C=N/c1ccc(-c2ccc(/N=C/c3ccccc3OCC)c(C)c2)cc1C 2848950 NNGDBTWHZWHSRW-WXGDAXOSSA-N 476.620 8.269 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(C(C)(C)C)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O 2888954 XAATUVPRISIEIK-UHFFFAOYSA-N 492.641 6.723 30 40 JKEB CC(C)CCN(CCC(C)C)CC(=O)[C@@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 3171418 LHLKNOBQDONMQU-HXUWFJFHSA-N 476.484 6.143 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(O)cc3)C1=O)S2 4109283 RRBOLQXICNOJJC-SCMILFJUSA-N 489.622 6.196 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2c(c1C(F)(F)F)CCCCCC2 8451262 DSXQJWYVLLJQFW-UHFFFAOYSA-N 455.452 5.640 30 40 JKEB COc1ccc(/C(=N\OCCOc2cccc(C(F)(F)F)c2)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 8857115 NWLBRXXIAZHDNK-CHHINTMUSA-N 499.485 6.046 30 40 JKEB N#Cc1c(-c2ccc(Br)cc2)cc(-c2cccs2)nc1SCC(=O)c1cccs1 8965434 SDYSCGMIZBRZSK-UHFFFAOYSA-N 497.464 7.148 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 9008710 UXZLKTHCUDCEAH-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C 9127218 HRDBAPDRJWASPN-UHFFFAOYSA-N 496.061 5.660 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc(Cl)cc1Cl 9186734 WDZAACISMSCNDH-HXUWFJFHSA-N 483.317 6.699 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 9198317 ZCZXOJMUXJDBGO-MYUZEXMDSA-N 477.391 6.914 30 40 JKEB biogenic COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 9243102 XYVIRWIYXSPEEF-DEOSSOPVSA-N 476.529 5.199 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9272203 DNKIMDQENDNFNY-FQEVSTJZSA-N 486.377 5.536 30 40 JKEB COc1ccc(NC(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)cc1 9355633 FATSRNDEOUVSCO-UHFFFAOYSA-N 477.489 5.004 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccco3)cc2)c1 9463063 ZGYCLZHRMRTWBT-AREMUKBSSA-N 480.520 5.341 30 40 JKEB CCOC(=O)N1CCc2c(sc(/N=C/c3cccc(F)c3)c2C(=O)Nc2ccccc2OC)C1 9907624 BUINYZVXJKDVSK-MZJWZYIUSA-N 481.549 5.413 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)cc1OC 14945048 XJJXASLCELWYKE-PIIWDFAUSA-N 462.549 6.210 30 40 JKEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c(C)c1 16678406 COOCQZPWKLDXDW-RFBIWTDZSA-N 455.518 5.273 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1C 16741286 IEVOOSMTMXQKRU-PKAZHMFMSA-N 492.531 5.815 30 40 JKEB COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19535834 CBTKHNLMBZYBIA-QHCPKHFHSA-N 481.976 5.402 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 20234250 BXCMDFYYYDLPHM-QFIPXVFZSA-N 491.415 5.312 30 40 JKEB COc1cc(OC)cc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)c1 32984394 OVYKUHVACVKBGN-UHFFFAOYSA-N 473.909 5.146 30 40 JKEB O=C1/C(=N/Nc2c(Cl)cccc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 100006010 STMUZFAJUREUBO-LKUDQCMESA-N 454.273 5.121 30 40 JKEB CN(C)/C=C(/C=N/OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1 100255091 VCOZXLVFUIDZEH-GIFVAPEASA-N 471.182 5.343 30 40 JKEB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@H]3C[C@@H]4CC[C@]3(C)C4(C)C)CCCCC1)C2 100744504 CAFLOWWGYFEBFJ-YWBNYBIKSA-N 474.706 5.503 30 40 JKEB biogenic Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102504460 JMTRQTXSYVRPGQ-MOBKVPTQSA-N 485.521 5.448 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccccc3OC)sc2c1 102519006 VIHGQKOXRFBNMP-HOGKFDNTSA-N 490.537 5.231 30 40 JKEB Cn1c(N/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)nc2ccccc21 408654717 KIYJYMAANLPGGP-LQKURTRISA-N 485.385 6.514 30 40 JKEB COc1cc([C@H]2NC(=O)N(c3ccccc3)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408731941 QYYMPZSDVBXEJT-AREMUKBSSA-N 487.512 5.316 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4F)c3C)S2)cc1 408763034 QYVAOUYHFDTJJX-UUYOSTAYSA-N 498.421 6.450 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc(C(C)(C)C)cc3)c2C)ccc1I 408778389 FLEIECRPZHRCCW-YSMPRRRNSA-N 470.398 7.055 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C)c(Cl)c2)NC1=O 408808959 GBHKZSUQFVWYOB-ZDLGFXPLSA-N 463.784 5.867 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)C(=O)N2CC(C)C)cc1 408915681 ZJLDEISCWDCDHM-HYXNHMAPSA-N 474.601 6.973 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(Br)c(Br)o2)S1 408954197 RTUMDOKBBFBKEI-SDQBBNPISA-N 476.577 5.658 30 40 JKEB O=C(O)c1ccc(COc2ccccc2/C=N\c2ccc(I)cc2)cc1 408960092 JIVYVUINNNGNJP-QRVIBDJDSA-N 457.267 5.319 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3cccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3)n2)cc1 408990622 XRQGNWMUVZRTON-STBIYBPSSA-N 469.610 7.081 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C 409037202 SNKBWBNOWHDSKE-PTNGSMBKSA-N 458.386 5.906 30 40 JKEB O=C(COc1ccc(Br)cc1/C=N/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1 409047201 NRZUKKZHXDVMFY-YDZHTSKRSA-N 454.280 5.125 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 409073331 MJPBQVRSVIXANC-LICLKQGHSA-N 454.762 6.448 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c2C#N)C1 409082292 IVIBQHJQAAREPQ-NINVTMNCSA-N 476.649 7.396 30 40 JKEB O=C(COc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1 409097079 HHQLOYCPRKDKRG-LGJNPRDNSA-N 458.396 5.077 30 40 JKEB CCOc1ccc(/N=C2/S[C@H](Cc3cc(Br)ccc3OC)C(=O)N2CC)cc1 409145095 MHSNUAFIJVMZDL-KSHDEOPHSA-N 463.397 5.051 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC(=Nc2ccccc2)N1CCc1ccccc1 409145545 RDFWAKZKEDTGBL-OPJPQSSFSA-N 487.600 5.509 30 40 JKEB CSc1cccc(/N=C2/S/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)C(=O)N2C)c1 409151462 BNWNHGUWRSQWCQ-FYCBZXFJSA-N 499.455 6.973 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O 409166771 FQMUYBCJOKRGIL-MXAYSNPKSA-N 494.532 5.706 30 40 JKEB Cc1c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c2ccccc2n1Cc1ccccc1Cl 409171481 CBSFGHKTQVTWIK-VULFUBBASA-N 498.007 6.760 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409200303 HWINEIJKNRXHAR-AFUMVMLFSA-N 469.881 6.660 30 40 JKEB COc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCc1cccc(C(=O)O)c1 409203681 YESMZYBPPMDOBM-SPILWYROSA-N 468.575 5.062 30 40 JKEB Cc1cc(C)c(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c(C)c1 409244085 XJJNJJNEGYWBJI-YDZHTSKRSA-N 464.034 6.873 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1 409285656 WNYWXCXBNPUSON-UHFFFAOYSA-N 466.310 5.068 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(OCC)c1 409286241 YJGBXKJEGAQKRP-UHFFFAOYSA-N 483.524 5.498 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(OCC)c1 409292547 HBBCMJDPPADERD-UHFFFAOYSA-N 487.943 6.143 30 40 JKEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(C)(C)C 409297533 WWUQXPMQFQBNGW-UHFFFAOYSA-N 486.410 5.598 30 40 JKEB CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 409313026 AYPHBEYMKWWEFZ-CYBMUJFWSA-N 462.775 5.607 30 40 JKEB CC(C)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 1081780987 JSANKKKWMLHMFF-LHXREVONSA-N 478.500 5.974 30 40 JKEB CC[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531224027 JDKWMOWJOLWWRW-OPAMSOAESA-N 486.410 5.525 30 40 JKEB COc1cccc(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)c1 1861610 OEQDBKHQMBPAFH-WPWMEQJKSA-N 456.571 6.175 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)ccc1Cl 1882769 BEMOZXKVVQFBGJ-FOKLQQMPSA-N 456.683 6.570 30 40 JKEB COc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)c3ccco3)c2)c1O 3140409 PDVHACPRZYFKOQ-LSHDLFTRSA-N 494.139 5.522 30 40 JKEB C=CCOc1ccc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 3640901 XGRVYYHBZFYACB-HHHXNRCGSA-N 488.425 7.477 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 4061329 IISXYKGMCCHLJH-VWLOTQADSA-N 467.606 5.574 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1 6157048 VLXAOBCVOAZLGY-UHFFFAOYSA-N 477.416 7.895 30 40 JKEB COc1ccc(-n2c(CNc3cc(C(F)(F)F)ccc3Cl)nnc2SCC#N)cc1 6157222 JNRJLXOQSGIFOH-UHFFFAOYSA-N 453.877 5.176 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8427309 JAZWEPXZIKFPLD-SDHSZQHLSA-N 470.359 6.278 30 40 JKEB COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 8435544 HYJAMCWRAAFXCT-FOKLQQMPSA-N 468.263 5.630 30 40 JKEB N#CC1(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8448570 FLHUCTGDLCYWHY-SDHSZQHLSA-N 480.365 5.733 30 40 JKEB CO[C@@]1(/C(C)=N/O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 8789896 GXDRQKRSEWVQDF-HQOMCSIUSA-N 481.633 5.381 30 40 JKEB biogenic COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8816751 IDZFUROLCMFANG-OAQYLSRUSA-N 460.511 5.298 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)ccc1Cl 8850951 YZRNRTHYMGKGBZ-UHFFFAOYSA-N 487.408 5.578 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(Br)cc1 9145716 DSKIKVRPHZZSKP-UHFFFAOYSA-N 493.814 5.286 30 40 JKEB COc1ccc(C2=C(/C=N/Cc3ccccc3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC 9166780 MRSBMLLXPDRXKN-YXGHVCOTSA-N 475.588 7.219 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1ccccc1)c1ccco1 9210313 NZCAUOPDWPEZNW-IBGZPJMESA-N 475.551 5.206 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)NC1CCCCC1)c1ccccc1N2 9264284 YYHCMWNXOURPBK-KCWXNJEJSA-N 481.596 6.696 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccccc3)ccc2O1 9357555 JZQVCGZPFZSDQL-QKFKETGDSA-N 486.524 5.542 30 40 JKEB C/C=C/Oc1ccc(C(=O)/C(=C\c2ccc(OCC)c(OCC)c2)c2nc3ccccc3o2)cc1 11614473 JITQZBKHASMGKX-AIKNFXBCSA-N 469.537 6.961 30 40 JKEB C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 11852547 FDKGIFXXKDJRRQ-QPLCGJKRSA-N 472.574 5.528 30 40 JKEB COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1OC 12362237 SRBIJNJFINZRLT-SECKTWPTSA-N 463.965 5.124 30 40 JKEB C=CCn1c(SCC(=O)Nc2scc(-c3ccco3)c2C(=O)OCC)nnc1-c1ccoc1C 12776090 ISCBKJGNPDXVOF-UHFFFAOYSA-N 498.586 5.262 30 40 JKEB O=c1c2c(nc(N/N=C/c3ccncc3)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1 13764243 XLXQXODZRISWRQ-STKMKYKTSA-N 489.623 5.752 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 13899349 ASKJNGDXQWJDMC-GTYOFVGBSA-N 499.054 7.821 30 40 JKEB C=CCn1c(C)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 14408252 JSLGQGBXFOMFGA-UMZBCJRBSA-N 471.560 5.362 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c([N+](=O)[O-])c1 14408790 HREJHKZCJXSJQJ-OPEKNORGSA-N 484.299 6.259 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 18143535 XZWLZKXIAWPSPH-XDBZFTIUSA-N 472.541 5.398 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 34881380 OJADIRSAYJYSPA-OAQYLSRUSA-N 489.472 6.499 30 40 JKEB COc1ccc(/C=N/c2ccc(C34C[C@H]5C[C@@H](CC(c6ccccc6)(C5)C3)C4)cc2)c(OC)c1 100484426 XBZTZKPXJVVGHA-HMAAWJPESA-N 451.610 7.244 30 40 JKEB CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC)c([N+](=O)[O-])c2[N+](=O)[O-])cc1 100505067 SRZJRHZZHRTZLK-UHFFFAOYSA-N 474.510 6.250 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1 100939014 CHCQUYCSMSXVJI-SILRWXEESA-N 496.947 5.990 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)cc3)N(c3ccc(O)cc3)C1=O)S2 102153350 PJVUQXSXTUGPNU-NPGCFZLRSA-N 496.013 6.233 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1 102735139 DKJWEOUGMBVONB-NEMSTITPSA-N 457.526 5.348 30 40 JKEB CCCCOC(=O)C(=O)/C(=C\N1C(=O)/C(=C\C(C)=C/c2ccccc2)SC1=S)C(=O)C=C(C)C 104303987 PAOGZVBCCVDOBT-GFTYQODKSA-N 497.638 5.166 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 253561675 CJFYDSIJIPDIGF-FCDMULRGSA-N 455.341 5.104 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(O)c3)c2-c2ccccc2)cc1 408741526 JJQQKZAXWGHHAW-WEMUVCOSSA-N 458.561 7.666 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@H]2C)C1=O 408843563 GANWCGNXGBERRK-ZQEFCDEVSA-N 484.665 7.811 30 40 JKEB CCOC(=O)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408848332 YASWHGRLXPXOGR-OKOYACJDSA-N 494.613 6.413 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cc1OC 408908572 ANTPTBCNNTYOTL-GFYHBDFCSA-N 492.685 7.373 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)c2ccccc12 408911995 LMVAYZXYVJQBPK-SSYJUMMZSA-N 472.654 7.730 30 40 JKEB FC(F)(F)c1ccc(N/N=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1 408932096 TYYIVPLIRLFYQB-AQLQTECXSA-N 489.324 8.190 30 40 JKEB CCCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1OCC 408970069 ZTCNLHUHRXVMMV-TWKHWXDSSA-N 490.669 7.598 30 40 JKEB Cc1cccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1C 408975801 NTLIJSKABZEAIN-TWJQNCOXSA-N 482.583 6.257 30 40 JKEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/c5cccc(C)c5C)(c5ccccc54)[C@@H]3C2=O)cc1 408977161 UQSXGUDKWVMEAA-BOEJXIRASA-N 496.610 6.565 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)cc(C)c2)CCCCCC3)cc1[N+](=O)[O-] 409020072 YXNPAUCZJJXTIN-LQKURTRISA-N 491.613 6.944 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cccc(OCc2ccccc2C#N)c1 409030001 BKDGEZLNEXKRKP-ZDLGFXPLSA-N 483.396 5.639 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1ccccc1Cl 409083167 KQOCCCQBKYCHKD-KQWNVCNZSA-N 473.956 6.391 30 40 JKEB N#Cc1ccc(COc2ccc(/C=C3\Sc4ccccc4NC3=O)cc2Br)cc1 409107732 SUWPWUXLVWVCFG-UUYOSTAYSA-N 463.356 5.985 30 40 JKEB Brc1ccc(COc2ccc(/C=N\OCc3ccccc3)cc2)c(Br)c1 409189923 NPWWRHPLDHSFHX-CFRMEGHHSA-N 475.180 6.341 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1 409208832 CIXGYUJHZWPOEA-VULFUBBASA-N 474.782 6.839 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCc1cccc2ccccc12 409210397 JKSISCJJHCOBGW-OKCVXOCRSA-N 464.392 8.183 30 40 JKEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(C)(C)C 409297191 SIDXKZWOIIEBJR-UHFFFAOYSA-N 492.801 5.437 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(Cl)c2)c1C 409299874 SOAPDQMCUGPJCT-UHFFFAOYSA-N 483.797 5.665 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)CC 409324249 RSESQSMXHPINLH-INIZCTEOSA-N 486.410 5.570 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1c(C)cc(C)cc1C 409335661 LGHLBMYOYUBDDP-DOGXPJHOSA-N 478.639 6.464 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409347141 MPQDIHJUYREREU-CYBMUJFWSA-N 481.836 6.208 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 409363439 WDGPFLDYTHUNCV-GCJKJVERSA-N 464.635 5.292 30 40 JKEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 1531124432 NQYOVEQOQZLECZ-ROTLSHHCSA-N 492.801 5.399 30 40 JKEB COc1ccc2ccccc2c1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531128533 XZQVFQQMTMHDQD-WGARJPEWSA-N 464.363 5.501 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(C)cn2)c1C 1531276286 CUZJEZFGLPMGLB-WBBAFLOHSA-N 492.421 5.666 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccccc1C 1531347552 NOGJTPLGOZYBDS-KSXCTLEASA-N 463.379 5.654 30 40 JKEB CCCCCCCCOc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4[nH]cc2c34)cc1 1547138803 SEWJQGMFUINQDI-AREMUKBSSA-N 471.601 6.107 30 40 JKEB biogenic O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccs1)c1ccc(Cl)cc1 1414782 AVADQACAWOHHEZ-JOCHJYFZSA-N 462.958 5.704 30 40 JKEB O=C(C1=C2NC(=O)c3c(sc4c3CCC4)N2Cc2ccccc21)c1ccc(Br)cc1 1751978 RCJDVCPSJHMRMK-UHFFFAOYSA-N 477.383 5.314 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\N=C(SCc4ccccc4Cl)SC3=O)o2)cc1 2114302 DLGCKJCVWMVMPF-MOSHPQCFSA-N 483.998 6.680 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2sc3c(c2c1=O)CCCC3 2245539 CASMIAOZXGHFLL-UHFFFAOYSA-N 487.650 5.921 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c1 2622965 GPERLZCMMCYZGU-UHFFFAOYSA-N 486.576 5.124 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1c(Cl)cccc1Cl 3418989 XBOKTLFROJQOCZ-SFHVURJKSA-N 478.206 7.445 30 40 JKEB CCc1ccc(OC[C@@H](O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 8444041 PINGXXDSSHANCA-XMMPIXPASA-N 466.606 6.382 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccc(Cl)cc3)c2C#N)cc1 8445820 MBYWRTIBAFYIDD-UHFFFAOYSA-N 456.998 7.550 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/NCc2ccccc2Cl)cc1Br 8811335 RTQLHLQGWFCXBF-LGJNPRDNSA-N 454.755 5.677 30 40 JKEB N#Cc1c(SCc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)c2)c2c1CCCC2 8857426 MHZDECMEXUJDII-UHFFFAOYSA-N 492.488 7.829 30 40 JKEB Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 8869686 ZATCPSIVKBURDZ-PNJMJVHGSA-N 461.562 5.337 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccccc3F)sc2c1 8902375 GWMVAMCRSXXMCP-OAQYLSRUSA-N 478.501 5.518 30 40 JKEB COc1ccccc1/C=N/Nc1cc(C)nc(-c2cc(Br)cc(Br)c2O)n1 8935064 AISZGWKSMPGMBO-LSHDLFTRSA-N 492.171 5.137 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1 8996445 VTHVBDQQIGTYOL-FQEVSTJZSA-N 480.998 6.357 30 40 JKEB CCOc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 9183427 AITQXHBVPHJRQR-PFBJBMPXSA-N 479.967 6.023 30 40 JKEB C=CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccc(C)cc1 9380096 CCFGKCDUDRRZON-STZFKDTASA-N 455.341 5.635 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3Cl)nc(=O)c1[C@@H]2c1cccnc1 9781084 HLTNWUMCXDKGIV-LJQANCHMSA-N 479.005 5.311 30 40 JKEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 12529042 AVMGJHINRINKKJ-SGEDCAFJSA-N 467.598 5.458 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)C34C[C@H]5C[C@@H](C3)CC(c3ccccc3)(C5)C4)c2C#N)C1 12565372 UFIBGCAVTYTTBI-OSIOEANBSA-N 488.653 5.764 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C#N)C1 14276448 FTMNEDFEESSFMN-GFCCVEGCSA-N 476.465 5.660 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc4ccccc34)ccc2O1 16750468 APRXQKDSQFNQJP-XRHLQHRESA-N 476.532 5.337 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Cl)c2Cl)cc1OC 18198050 UPCKKDMSZJJUHV-DMZKTXOQSA-N 471.344 5.018 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1 18254489 DCCRLASZDYIILK-KAYWLYCHSA-N 484.983 6.826 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1 19923353 LJMPVEPAUNORBX-MUUNZHRXSA-N 490.688 6.681 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O 20647133 JWJPURDHOFIAMT-MYYYXRDXSA-N 469.578 5.436 30 40 JKEB Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)no1 21722617 ISAPJSQOJQRACE-AREMUKBSSA-N 456.546 5.238 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2cccc(C)c2)cc1 22536080 ZFYBVNLQOQNTJE-KKSFZXQISA-N 454.452 5.030 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1Cl 24117417 WDGHFOPWUJTDQV-FQEVSTJZSA-N 497.806 5.185 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccccc2CC)c1=O 28537329 QQLRNEQBTGNVDK-UHFFFAOYSA-N 457.397 5.185 30 40 JKEB Cc1sc2ncnc(Sc3ccccc3C(=O)OCC(=O)Nc3sccc3C#N)c2c1C 36788286 KMWRLHOIEOILBY-UHFFFAOYSA-N 480.596 5.188 30 40 JKEB Cc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=O)N=C2O)c(C)n1-c1sc2c(c1C#N)CCCC2 59109544 CUWPIFQRBOJKPL-DEDYPNTBSA-N 476.602 5.541 30 40 JKEB CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C=O)cc3)cc2)cc1 59663676 NVOLIHDTGPLRTA-UHFFFAOYSA-N 474.553 6.677 30 40 JKEB CCCCCCCCN1C(=O)N(c2ccc(C)cc2)[C@@H](N(O)C(=O)Nc2ccc(C)cc2)C1(C)C 97951540 TWTSTJKYKYGKGJ-VWLOTQADSA-N 480.653 6.934 30 40 JKEB COc1ccc(/N=C2\S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(OC)cc2)cc1 100871239 GRCPROVMONFGAK-LNDWBYFASA-N 487.503 6.070 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2c3ccccc3cc3ccccc23)sc2c1CCCC2 100952331 QFXZDSZVTUPFIP-UCMJSZAQSA-N 474.629 7.614 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)O)[C@@H](C)CC)C2=O)cc1OC 101014572 YIQKWHZBHCVCQF-CQTITNEZSA-N 493.691 6.135 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@H]3c3ccccc3)sc2c1 102873929 DKRHQVNBEMSQAC-ZHHPLPSFSA-N 486.549 5.330 30 40 JKEB COc1cccc(/C=C2\S/C(=N\c3cccc4ccccc34)N(CCc3ccccc3)C2=O)c1 102922964 RXFCBHRUDPONJI-FFKKSUQSSA-N 464.590 6.695 30 40 JKEB CCCCCCCCCCCC[N+](C)(C)Cc1cc(P(=O)(OC(C)C)OC(C)C)no1 103005856 LJTGUYOWHFCBKC-UHFFFAOYSA-N 459.632 6.840 30 40 JKEB CCO[C@@]12CC(C)(C)C[C@](C)(CC3=C1/C(=N/NS(=O)(=O)c1ccccc1)CC(C)(C)C3)C2 103750298 VSDWFEUDRGJUOS-LXCWWMHKSA-N 458.668 5.833 30 40 JKEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1 408783783 MWHATMCWRFXREP-UPWSPCOFSA-N 464.594 5.723 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc4ncccc4c3)c2C)ccc1I 408784124 SCMMGNHXLGJABI-VULFUBBASA-N 465.338 6.306 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 408817988 OKWDJZVAAKIRNV-KSEXSDGBSA-N 496.394 7.027 30 40 JKEB COc1ccc(/N=C2/S/C(=C\c3ccc(Br)cc3)C(=O)N2c2ccc(OC)cc2)cc1 408841720 KAMPGFWVVIBPNA-MKIITAJQSA-N 495.398 6.275 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 408843976 OGDCAPMSIBTVMX-RUZDIDTESA-N 485.967 6.051 30 40 JKEB CCCCc1ccc(/N=C/c2c(Br)c(C)n(-c3ccc(Br)cc3)c2C)cc1 408854852 KALMMIIDCSQZDR-CVKSISIWSA-N 488.267 7.712 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1 408858156 MYXBEECMABFNHW-FWDGFQIWSA-N 499.430 6.361 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408908732 CXABMCNNTMDWTO-VTNSRFBWSA-N 487.043 7.664 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccc(C)cc1 408912137 MBEBUPNLLLFBNC-MDISCOTOSA-N 471.409 7.576 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)c2ccccc12 408914070 SIQOZHCQWPZNPP-HSHJPCDPSA-N 458.627 7.205 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cc1OCC 408915724 ZPLJEJDRFUADSG-GFYHBDFCSA-N 492.685 7.373 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cc(C)cc(C)c1 408936992 LVWNCAFVTDCSES-QFEZKATASA-N 464.478 5.544 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 408937203 IKSHUVXFHKMRFR-GIDUJCDVSA-N 485.161 6.050 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409010018 CZVWNZCPUXADGG-PMVOYJCMSA-N 464.816 5.792 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O 409053810 QCXVGROZTZRQCC-YVLHZVERSA-N 492.380 5.172 30 40 JKEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1cccc2ccccc12 409074866 NIIYPYHSVTVRDA-UHFFFAOYSA-N 460.526 5.275 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc4ccccc34)c2C(=O)Nc2ccccc2)C1 409089473 JFXGMUIZYHCGPD-JAPXCDOTSA-N 466.650 8.055 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 409202157 PLLUAAOUCZYYAI-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C#N)C2CCN3CC2)c([N+](=O)[O-])cc1OCc1ccccc1 409203609 ZFCLZPSUWZISGB-VYYCAZPPSA-N 474.542 5.564 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409214554 WALZLGFZNWCTPD-FSJBWODESA-N 486.278 6.125 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409218651 WZRKIIYZMMCQFX-CHNNLWIBSA-N 482.602 5.452 30 40 JKEB N#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br 409291215 PGTKAWMGCLTXLY-UHFFFAOYSA-N 499.324 5.357 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1Cl 409312952 ONXMVUSUNOYIEL-UHFFFAOYSA-N 453.167 5.691 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC 409313456 CBIMWSBKJXMUAD-LBPRGKRZSA-N 478.774 5.225 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409316040 KLTLQSHKOOGINL-CQSZACIVSA-N 468.326 5.954 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@]12C 504683335 PMYUHCNZFCGFFL-PFRRHIFRSA-N 484.809 9.664 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@H](C)CC)c2ccccc12 1531275624 VRTXAPLPUVOHMK-UYXPTBCOSA-N 493.449 6.789 30 40 JKEB COc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385303 FGVGOVRROCUWNG-DHRITJCHSA-N 468.738 5.370 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1 702738 JEIBICMTVOLSBK-AREMUKBSSA-N 499.950 6.291 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)c2C#N)C1 845076 LBGRJEKIBROUCP-ZDUSSCGKSA-N 481.503 5.725 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(OCCC(C)C)c2)o1 1019957 ZXTUTZGGPZSWFI-HXUWFJFHSA-N 452.532 5.252 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1cccs1 1100550 NCHUXRRNBVZKOJ-AREMUKBSSA-N 481.573 6.106 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC(C)(C)OC3 2208867 LINJMUYLKUMFGY-UHFFFAOYSA-N 456.677 6.669 30 40 JKEB C/C(O)=N\c1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Cl)c2)cc1 2217464 FVKNGDQHVZDXOC-UHFFFAOYSA-N 467.938 5.436 30 40 JKEB O/C(Cc1ccccc1)=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1 2250010 UOTWIGWBTZBZHI-JOCHJYFZSA-N 459.912 5.306 30 40 JKEB C=CCn1c(SCC(=O)N(CCC)CCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2361059 ZSLGLVNDQNLGLU-UHFFFAOYSA-N 479.690 5.595 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(F)c2)NC(=S)N1c1ccc(F)c(Cl)c1 2664131 MQXYPSFSJKUWPU-JOCHJYFZSA-N 454.929 6.211 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3O)nc2c1 3033459 SKUPVTFYBOANCI-YSURURNPSA-N 457.711 6.381 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2C#N)cc1 6246507 XMRRQYGCAMIHJE-UHFFFAOYSA-N 480.549 6.235 30 40 JKEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1C 8818480 SRNFXJIWTXRUAB-CCVNUDIWSA-N 489.988 5.152 30 40 JKEB C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccccc3)cc(OC[C@H]3CO3)c2C(=O)O1 8917749 PVJPFBIJFVWXIP-ZGOGJMDESA-N 464.558 5.525 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1 9339490 CQIAIKNYFYHNSF-HXUWFJFHSA-N 464.930 5.942 30 40 JKEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)cc1 9846366 ZLLAYSQXWCXNRI-HZVWYJMBSA-N 473.598 5.288 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)cc1 9968635 VBSARBPPMGRIJZ-IPEONRORSA-N 468.553 5.497 30 40 JKEB O=C(O)[C@@H]1CC(=O)N(CC(c2ccccc2)c2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 12628545 LCRNNGDQBFDEGK-YMVPSHTBSA-N 464.974 5.578 30 40 JKEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(C)c1 13424077 JOTWDAASGRSOFM-YQMDHOPXSA-N 460.397 5.046 30 40 JKEB COc1ccccc1OCCOc1c(Cl)cc(/C=N/NC(=S)Nc2ccccc2)cc1OC 13893731 CGKUKGKLTBEZTH-WGOQTCKBSA-N 485.993 5.136 30 40 JKEB CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 13944091 KSLRPAAVPFEONW-KVDJPTQJSA-N 460.397 5.010 30 40 JKEB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC2 14279066 CTTFCSORXNLIPK-AATRIKPKSA-N 482.197 5.294 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(I)ccc3Cl)c2C#N)C1 14279076 IDOUSIFCQGTFCR-LLVKDONJSA-N 498.817 6.281 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 17146653 NXYCMHTXQQNWEP-QHCPKHFHSA-N 469.025 5.558 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 18324821 JKWFDVALGZISNT-LJAQVGFWSA-N 452.598 6.554 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(S(=O)(=O)c1cccs1)[C@@H]2c1ccc(F)cc1 19894277 WHDTZRSRIKFZMM-XMMPIXPASA-N 482.602 5.893 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccs1)N(S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1N2 21722854 HRGSCYVZZXPIKZ-QHCPKHFHSA-N 471.003 5.771 30 40 JKEB CC(C)(Oc1ccc(/C=C\C(=O)c2ccccc2)cc1)C(=O)Nc1c(Cl)cccc1Cl 31851857 FRDZQCMQNOCJBD-SSZFMOIBSA-N 454.353 6.686 30 40 JKEB C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 59596960 ZQAWSUUZYBAOEK-OHZJNBGDSA-N 483.951 7.371 30 40 JKEB C[C@@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 68591384 VPNWMJAVJKPMOO-VKHMYHEASA-N 478.142 5.624 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OC)S/C1=N/c1ccc(OCC)cc1 97464876 OYTQMAXGZPWIBL-XOVMAZANSA-N 465.402 6.415 30 40 JKEB COc1cc(/C=C(\C(=O)c2cccs2)c2nc3ccccc3n2C(F)F)c([N+](=O)[O-])cc1OC 98001824 JZMCCKHIVJGDEN-GXDHUFHOSA-N 485.468 5.842 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(Cl)cc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201567 GNTHHTTVOZMJKH-SMTACHQSSA-N 478.042 7.217 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(O)cc3)sc2c1 102711180 LIVUGMDMGFHRIW-HOGKFDNTSA-N 474.513 5.330 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)cc1C 102715144 BFIQYOSGVUWKNN-UVDRRRQGSA-N 484.577 5.856 30 40 JKEB CC1=C(C(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O 254409966 BHJQVNMWKZBCQV-KZJOBORRSA-N 498.579 5.921 30 40 JKEB C[C@@H](NC(=O)COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1)c1ccccc1 408802133 DIQKKHGODUPPDW-GNJDFURQSA-N 450.538 6.486 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(OC)c1O 408859260 RNSMWOKVTKNFHK-JICDQIAYSA-N 462.615 6.312 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)c2ccccc21 408876633 QSGWDUTXWIGREP-CFRMEGHHSA-N 452.514 5.592 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)ccc1OCC(=O)O 408911795 OKPBJFSIRDDFRJ-BDOZFWBASA-N 488.565 5.005 30 40 JKEB CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(F)cc4)cc3)c2C)C(=O)N1CC 408930048 RIMVTBBTPDVQQT-MNEJGJRCSA-N 477.605 6.124 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)cc1 408959693 DJDYDOPOJGJHSG-CIYPEPIYSA-N 479.609 5.743 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(Br)cc4)cc3)S2)cc1 408966991 RLRATKOBBHRICA-HYARGMPZSA-N 495.398 5.928 30 40 JKEB COc1ccc(/C=N/c2ncnc3oc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c23)cc1 408975864 OMXCAPZPPQYNCP-FMFFXOCNSA-N 481.555 7.983 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2c(OCC)ccc3ccccc23)C1=O 409008191 WETLYGMZMDOEOE-KQWNVCNZSA-N 487.577 5.408 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc(F)c1 409038880 PTKFAIRQKRUNLK-LGUSAWBASA-N 456.333 5.517 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 409050894 CKZZGOIFXVTZCV-DHDCSXOGSA-N 498.771 5.214 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc4c(c3)OCO4)c2C(=O)Nc2ccc(Cl)cc2)C1 409078205 GZCBXGWDAGPLTO-WODFAGORSA-N 495.044 7.284 30 40 JKEB COc1ccccc1Oc1ccc(/N=C/c2ccc(-c3ccc(C)cc3Br)o2)cc1 409238299 WSZGFDHWXPBYPV-JVWAILMASA-N 462.343 7.569 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCC(=O)Nc1ccccc1 409265687 NUGAKXAVKDAFER-UHFFFAOYSA-N 498.623 5.677 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)ccc1O 409280145 KJKHHDFGJMEACO-UHFFFAOYSA-N 494.732 5.813 30 40 JKEB CC(C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409294573 OZBYCLRTCFETQR-UHFFFAOYSA-N 468.469 5.387 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)(C)C 409400719 AOMRQVIKEDFSET-UHFFFAOYSA-N 461.949 5.785 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1Cl 409402190 DHYCIVVDNZQBCY-UHFFFAOYSA-N 487.390 6.660 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1Cl 1531276660 MKEJEFMMAAEQHO-BRJLIKDPSA-N 495.204 5.865 30 40 JKEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(O)c2)cc1Br 719241 VRZOPKITVYWQQW-NRFANRHFSA-N 464.315 5.246 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1cccc(Br)c1 2341630 TZHGHDPKDKEGEF-UHFFFAOYSA-N 490.426 6.536 30 40 JKEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)c1 2410087 LKPSJCXRCKIBGA-CCVNUDIWSA-N 489.988 5.152 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(C(C)(C)C)cc1 2453918 DNLIKNSBHFJTSX-UHFFFAOYSA-N 455.027 6.121 30 40 JKEB CCc1ccc(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1 2594307 BOOXBYKVXHQFDC-MTDXEUNCSA-N 454.599 6.729 30 40 JKEB Clc1ccc(/C=N/c2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)c(Cl)c1 3084749 YUBVKBZGBNCQCI-VULFUBBASA-N 471.185 7.359 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccc(SC(F)F)cc2)N(C2CC2)C1=O)Nc1cccc([N+](=O)[O-])c1 3295830 SFLAFSMPQZIGGF-UFGLDMCJSA-N 492.529 5.032 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)nnc1-c1ccccc1 3361366 OICFHBKFUCMTIS-UHFFFAOYSA-N 494.567 6.115 30 40 JKEB C[N+]1(CC(=O)c2ccc(CCc3ccc(C(=O)C[N+]4(C)CCCCC4)cc3)cc2)CCCCC1 5065279 GXWVMQYHTUBANA-UHFFFAOYSA-N 462.678 5.098 30 40 JKEB C[N+](C)(CCCCCCCCCC[N+](C)(C)CC(=O)c1ccccc1)CC(=O)c1ccccc1 5106242 OGRRGYRBWQDATE-UHFFFAOYSA-N 466.710 6.026 30 40 JKEB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 6157341 RKUKJKPGDFOEHG-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB O=C(C1=C(O)/C(=N\c2ccc(Br)cn2)O[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 8385427 AEPMOLBNFYIQFB-XIPYDIPCSA-N 498.264 5.388 30 40 JKEB O=C(/C=C/c1ccc(Br)cc1)Oc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1 8386080 XBKIGYNCQTUPRO-DTAINRSBSA-N 466.291 5.422 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3OC)sc2c1 8740859 GPNRGGMHBFQCTM-NRFANRHFSA-N 460.511 5.243 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 8789596 XUDTWJGGQFHXCR-YHNZLWFKSA-N 484.765 7.568 30 40 JKEB biogenic C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)ccc21 8958779 SKEDRVGPAFMQPW-UHFFFAOYSA-N 482.577 5.073 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O 9232813 KDOLJWJISVEULQ-WOJGMQOQSA-N 475.320 5.159 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c1 9310313 GNPPUJQEEYAXFK-OVVQPSECSA-N 468.565 5.357 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(Br)c1OCc1ccc(C#N)cc1 9763181 FNCDYNMAYHCCLI-LGJNPRDNSA-N 493.386 5.964 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 9846432 ULZXDWSYTMQDQD-GUMONVLZSA-N 473.598 5.473 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 9985747 HQCZLNOZLWCISF-BXKMTCNYSA-N 467.587 5.166 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 11019762 BTMOTLLPOJYANJ-CYBMUJFWSA-N 485.034 5.765 30 40 JKEB Cc1c(/C(CSc2ccc(Cl)cc2)=N/OCc2cccc(Cl)c2)sc2ncnn12 12338625 JQRZVWQZPUGXJQ-XIEYBQDHSA-N 463.415 6.119 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2cccc(C)c2)cc1 13286130 KYSUCLGZLAEKFR-SMTACHQSSA-N 494.041 6.836 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14117932 RNGWATAPRZHGNS-UHFFFAOYSA-N 472.998 5.053 30 40 JKEB C[C@@H]1CN(Cc2csc(/N=C(\O)COc3cc(Cl)c(Cl)cc3Cl)n2)C[C@@H](C)O1 14121843 HFFZHRGABLKAGI-GHMZBOCLSA-N 464.802 5.380 30 40 JKEB COCC/N=c1\scc(-c2ccccc2F)n1/N=C(\C)c1ccc2c(c1)Nc1ccccc1S2 15981260 RCLTUKKOIZJUOT-PBSUTDSZSA-N 490.629 6.383 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(Cl)cc2Cl)cc1OC 18197090 MBCWWJXRRKCFAH-YUNKPMOVSA-N 486.355 5.398 30 40 JKEB Cc1c(Cl)cccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O 20575795 CGVLEOAWGJVTDO-ODLFYWEKSA-N 462.955 5.335 30 40 JKEB COc1ccc(N2CCN(c3oc(-c4ccc(COc5ccc(C)cc5)o4)nc3C#N)CC2)cc1 20891002 RJJZLYPYXQMORA-UHFFFAOYSA-N 470.529 5.029 30 40 JKEB N#Cc1c(N/C(S)=N/C(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCC2 33622649 IHJIDVSFSXVANZ-UHFFFAOYSA-N 452.413 6.168 30 40 JKEB CCCCCCCCCO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]21 59677225 AWHHNRKKGBUCLW-LJXDPWEESA-N 466.659 5.999 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc2c(c1)OCO2 100353516 VVRFTFNDFMVCQJ-QUPMIFSKSA-N 475.743 7.475 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SCc4ccc(F)c5ccccc45)sc3c2)c1 100457693 HNPJMVPILJUVQU-UVHMKAGCSA-N 489.553 7.245 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102369317 FLTXJZDAKKUERF-HOGKFDNTSA-N 462.571 5.680 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102799214 BRWSFDBRXDKDSK-JBCNATCCSA-N 462.571 5.466 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1 102926498 NMZUKRMPZLBNLE-JBCNATCCSA-N 494.931 5.724 30 40 JKEB CCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCC)cc1 104134567 MPENRZKYMRSXAA-UHFFFAOYSA-N 460.787 10.676 30 40 JKEB O=C1/C(=C\c2ccccc2)C2/C(=C/c3ccccc3)C(=O)/C(=C/c3ccccc3)C2/C1=C\c1ccccc1 104279318 DHQCQYHJPBFOQY-INSSNOMXSA-N 490.602 7.719 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2[C@@H](C)CC1(C)C 223580601 GBZQASFALKQXAK-JSAWYMBLSA-N 495.692 7.916 30 40 JKEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 408527964 DMJSDEUVAGTDTH-ORVWWNJKSA-N 470.337 6.710 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC 408539326 GUGIZXJICIDHGT-HKWRFOASSA-N 484.980 5.754 30 40 JKEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1Br 408635164 XMCZVVRNMJYXGS-BOPFTXTBSA-N 493.766 5.935 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(CC)cc2)c1 408671668 ZVNOEXZUKSTPLF-UHFFFAOYSA-N 480.649 6.904 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)c1C 408811327 KXZGJECVPZKIQV-WGARJPEWSA-N 462.578 6.070 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 408855599 GWJHJJYYEBGEMD-YUMHPJSZSA-N 471.538 6.798 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccc(F)cc1 408903970 BWDAEADMVVPVFM-YZSQISJMSA-N 470.544 6.338 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)C(=O)N2C(C)C)cc1 408909047 BRUORWBCANMPSU-PIINERKHSA-N 487.581 6.495 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1 408912560 NVWDJTMKVDJIEG-DDOPLPCHSA-N 463.946 6.361 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/c3ccccc3)N(CCOCC)C2=O)cc(OCC)c1O 408930388 WIQYIGHBVSTWOI-PWQIAPGQSA-N 452.576 5.160 30 40 JKEB Fc1ccc(COc2c(Cl)cc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)cc1 408930968 FLTRCZMSKXIZOT-RWPZCVJISA-N 459.348 6.299 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(F)c1 408945602 XAHUPQCXNJFGDB-ROTLSHHCSA-N 488.859 5.719 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)c(OC)c1 408975088 JYDWUBYEYUZZTP-JFLMPSFJSA-N 488.569 6.465 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1Cl 408983241 GOHDDAJFVHHRJU-JFLMPSFJSA-N 477.973 6.527 30 40 JKEB Cc1ccc(C(=O)O)cc1-c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1 408992954 UGHUHJFGFBBZGY-MWLSYYOVSA-N 490.625 6.707 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)S/C1=N/c1ccc(Cl)cc1 409080384 NLXHPCPCUUNLDK-JXQPYYAVSA-N 495.826 6.134 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409093183 XXBPIHSUQHQCHL-ZDKKOKEMSA-N 460.643 7.301 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccccc1 409119195 RJYXIHWLIUUTPB-UHFFFAOYSA-N 472.006 6.155 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O 409136949 UDYLFUGSTBICJE-VCHYOVAHSA-N 481.763 5.703 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 409203053 VVGYVRUBEKJEIN-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc(F)c1 409296932 JIPOSAZZYFJKRN-UHFFFAOYSA-N 492.598 6.777 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 409301282 AOIHEFNRJLWQCN-UHFFFAOYSA-N 469.202 5.163 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4cccc(C)c4)c(OC)c3)C2=O)s1 409333006 AGEQOHVEXUJHBN-TULHVXHQSA-N 465.600 5.414 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409333416 PCAVQLBTNVANSA-UHFFFAOYSA-N 495.333 5.552 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409337754 ZXKKSRIPGBORQC-GQNWJCCQSA-N 481.555 5.447 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409347866 NFCYONKBIGIXLK-UHFFFAOYSA-N 466.994 6.385 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)(C)C 1531383075 WQOLGRCBQFMNJT-LQKURTRISA-N 461.949 5.785 30 40 JKEB Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1F 1531383993 BEYQMMQBSFVVBV-HNSNBQBZSA-N 486.550 6.396 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 716167 GXXJYTADEFNASN-VWLOTQADSA-N 481.976 5.459 30 40 JKEB CCc1nnc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)o1 892284 SJMKIXBDNWNIGX-UHFFFAOYSA-N 455.543 5.272 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)cc1OC 2177998 ZOBGXBJRYKWQSP-JAIQZWGSSA-N 473.392 5.531 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 2186827 JAUBSRHJUJJEPL-NDEPHWFRSA-N 497.978 7.761 30 40 JKEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(-c2ccccc2)cc1 2791577 VZBOZZRBMKPHAK-MZJWZYIUSA-N 466.513 5.641 30 40 JKEB Oc1c(Br)cc(Cl)cc1/C=N/c1cccc(-c2nc3cc(Cl)ccc3o2)c1 3050486 GLCOXTDPLXWZMI-YSURURNPSA-N 462.130 7.020 30 40 JKEB COC(=O)c1ccc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)cc1 3202276 VXCBLQVNLNOWRY-ZMOGYAJESA-N 482.277 5.637 30 40 JKEB COc1cc(/C=C\C2=C(C)C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C)cc(OC)c1OC 5395657 UDIFTLVOIXXUQC-BEBAURNISA-N 482.573 5.461 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3ccccc3)c2C#N)cc1 6177439 KTFFIRFSXXNVDZ-LJQANCHMSA-N 465.578 6.415 30 40 JKEB Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2-c2ccccc2)cc1 6246585 SBEQSGWTRZACEL-UHFFFAOYSA-N 485.638 5.786 30 40 JKEB CCOc1ccccc1/C=C1\S/C(=N\c2ccc(OC)cc2)N(CCc2c[nH]c3ccccc23)C1=O 8400566 ANRDFHZMGCEXKX-SXFDALKKSA-N 497.620 6.422 30 40 JKEB CCOC(=O)c1c(N/C(=N/c2ccccc2-c2ccccc2)c2ccccc2)sc2c1CCCC2 8445932 WZFMMYJIMVJSJP-UHFFFAOYSA-N 480.633 7.661 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821098 ZDUGTZMLISLCTK-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB CN(C)c1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 8974886 BAXUEHXKORGYEN-QHCPKHFHSA-N 470.613 5.554 30 40 JKEB biogenic CCn1cc(/C=C2/Oc3cc(OCc4ccccc4Cl)ccc3C2=O)c2cc(OC)ccc21 8993542 WVQQGAOQVVHTDO-RPPGKUMJSA-N 459.929 6.518 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1 9041915 HUEMLMOFPMQMBX-JOCHJYFZSA-N 492.959 6.489 30 40 JKEB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 9375915 LXOBNCROHONORN-CYBMUJFWSA-N 454.577 5.067 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)s2)c1 9434819 ARVYBWFJVAHWQQ-XHCCPWGMSA-N 477.626 5.913 30 40 JKEB C[C@H](/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1)c1ccccc1 9438793 GPRSXRYARZDKGA-MGPLVRAMSA-N 456.782 5.324 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccco3)cc2)c1 9462668 DNEZPWLZVKEEEJ-AREMUKBSSA-N 480.520 5.341 30 40 JKEB O=C(/C(=C(\S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1ccc(Cl)cc1Cl 9562906 DBYAJPFDIKMDEQ-UHFFFAOYSA-O 484.400 6.647 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2C1=O 11869415 PABWEOHYXHAQJG-WGARJPEWSA-N 488.536 5.845 30 40 JKEB O=C(/C=C/c1nn(-c2ccccc2)cc1-c1ccccc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 12273683 LIPGXQADHJKJAE-BUHFOSPRSA-N 485.370 8.002 30 40 JKEB C=CCn1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 13775283 FKBAHSISDOYHGT-UHFFFAOYSA-N 482.565 5.164 30 40 JKEB Cc1nn2c(nc(N3CCCCCC3)c3ccccc32)c1/C=N/Nc1nc2ccccc2s1 15906260 ALOVSUGILMXBGW-WGOQTCKBSA-N 455.591 5.627 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OCc3ccccc3)c2)o1 16735215 OPDIZJRRMZKZGN-SANMLTNESA-N 480.520 5.341 30 40 JKEB COc1cc(C(=O)/C(=C/c2ccc(C(C)C)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC 32642226 QECKMJTYDYXCHR-STZFKDTASA-N 456.542 6.136 30 40 JKEB N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1ccco1)N1CCCC1 35671611 RTZBJTJNSYRMJN-XMMPIXPASA-N 488.975 6.288 30 40 JKEB Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)NC2=S)cc1C 39556344 MUBBASXDALJZRS-QFEZKATASA-N 462.578 5.440 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4cccc(F)c4)c3C)sc3c2CCCC3)cc1 59301915 DEGVUHBDPMTSNU-KBVAKVRCSA-N 485.628 7.485 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(Cl)ccc2s1 72230228 SPSJFZXUQHCHFM-VULFUBBASA-N 476.433 5.763 30 40 JKEB CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 97953052 WJDYQOAGXJLBOE-DEOSSOPVSA-N 485.632 5.073 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 100237247 KZFCFRZONSOCFZ-PKQUAMQISA-N 490.390 5.383 30 40 JKEB CCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 100494971 SCYRWKKTPBTBEY-UHFFFAOYSA-N 477.717 6.081 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 101018229 HQBHVTGNJNEYKV-LYBHJNIJSA-N 453.604 7.066 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2ccccc2F)no1 101062665 QDKFIOPYQBVLMN-YDJIHCHBSA-N 499.336 5.500 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)c(Cl)c1 102148967 ODKILQJBRIJDRA-CRQQJOEMSA-N 464.443 6.686 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102537187 HVMURXYJRAHRNB-WOOAAIBNSA-N 466.515 5.132 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102712879 AXGYFDAQRMTSJS-MOBKVPTQSA-N 491.415 5.154 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(OC)c3)sc2c1 102720156 QWMUHJUXWCWBDL-JBCNATCCSA-N 460.511 5.087 30 40 JKEB CCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCC)C1 103007052 LJTCYIZRIYNVKN-UHFFFAOYSA-N 477.730 7.896 30 40 JKEB COc1ccc(/C(=N\Nc2ccccc2)[C@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1 104295228 GHICATZYFRPCNE-LIQIIPEISA-N 478.548 6.216 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1F 108973083 CUOOVHFRANDFPE-PPDIBHTLSA-N 477.319 5.709 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Cl)c1OCc1ccccc1 408532781 VUVWFMBTLKBARH-HMAPJEAMSA-N 499.419 6.863 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c(Br)c1OC 408749101 LIXBUMSORDJGNX-VGOFMYFVSA-N 488.190 5.665 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl 408820107 VDXSQUDRQMJVJI-OYKKKHCWSA-N 496.415 7.542 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1Cl 408849321 WBEYTAMYXHSOSR-AUEPDCJTSA-N 485.186 7.037 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S1 408855692 GLBWIEYNIBBFGW-UUYOSTAYSA-N 462.531 5.211 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1 408858155 MYXBEECMABFNHW-FNTHOURJSA-N 499.430 6.361 30 40 JKEB CN(C)c1oc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1Br 408862983 JXVQGIHVDOHMNF-ZMOGYAJESA-N 478.456 5.862 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OCC 408900070 WYHKLRPOBFQMDL-UHFFFAOYSA-N 498.019 5.201 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1ccc(C)cc1 408910317 GVJBCCYINOHETC-BTGSRNBQSA-N 450.991 7.311 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 408918842 PQXHLLXKWBWTOC-JWMLTMDESA-N 471.494 6.252 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408938595 LDCHJZQRLHEIOO-QFEZKATASA-N 487.428 5.589 30 40 JKEB C=CCc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(OC)c1OCc1ccc(F)cc1 408962527 SRRKLZQAYMREPN-PCLIKHOPSA-N 488.584 6.342 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)SC1=Nc1ccccc1 408967004 PDZZTZLMACZIIG-FZFZTRJPSA-N 487.625 6.285 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1cccc(Cl)c1Cl 409069423 IWWXIBOCNUHVLF-NSKAYECMSA-N 471.266 6.774 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(N3CCCCCC3)o2)sc2c1CCCC2 409078729 JJUYPEGIXQJTOT-PKAZHMFMSA-N 451.592 5.874 30 40 JKEB CCOC(=O)c1c(/N=C/c2cccc(OC)c2OCc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 409080207 MVNLZOXDAOQXLY-JFLMPSFJSA-N 494.569 6.050 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CC(C)C)C1=O 409087500 UMDCNJFOYYDKHF-DISDYRDVSA-N 459.398 6.265 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)c2C#N)C1 409091629 QTGQTOZHPKAVSX-RPCHLKFKSA-N 462.369 5.898 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(Br)o3)c2C(=O)NCc2ccco2)C1 409092103 UXUJWDCXVHWSST-CWYRIDLXSA-N 489.435 6.528 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OC)c1OCc1ccc(C)cc1 409103108 APAAGWGINVYALK-OEAKJJBVSA-N 495.597 5.299 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1C#N 409107716 QEHQHELPGQGMGX-AMVVHIIESA-N 477.446 6.243 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)SC2=S)cc1 409141528 IHBPFXMHUOGSGJ-WGARJPEWSA-N 495.629 5.971 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccc(Cl)cc1 409210427 JXFZKYKXLMVZJS-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB CCOc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1 409211482 NKCQLMJDWXNROB-UVHMKAGCSA-N 464.827 7.209 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(C4CCCC4)c3C)cc12 409296471 HQPIOPQJDUHVDI-UHFFFAOYSA-N 480.568 6.234 30 40 JKEB NC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccccc1 623089 MFPOKDQQXADEPS-QHCPKHFHSA-N 455.945 5.399 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)sc2c1CCCC2 721061 PKKXFMLJAUDGCG-UHFFFAOYSA-N 473.505 5.541 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1 878360 KKBOVHZPRKJKIT-LJAQVGFWSA-N 494.591 5.881 30 40 JKEB O=C(O)CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCCC2)N1c1ccc(C(=O)O)cc1 2182032 TYCVVLWJGPXIRP-NJNXFGOHSA-N 471.966 5.465 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 3114043 UALAQANFCJSYDP-YCPBAFNGSA-N 452.124 7.565 30 40 JKEB COC(=O)c1cc(-c2ccc(/C=N/Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)ccc1Cl 8722629 OIWXGIFWBBYUII-HBRQFSJYSA-N 494.750 6.408 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 8820902 CAGLVWPKYSCPQK-IWIPYMOSSA-N 479.001 6.518 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3cccc(Br)c3)C3=C(CCCC3=O)N1CC2 8876565 BVEYXRKGNJUESL-LJQANCHMSA-N 466.375 5.470 30 40 JKEB biogenic CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 9195442 DZKHAUGGAAUYCW-KVSWJAHQSA-N 498.237 7.402 30 40 JKEB Cc1ccc(-c2csc(/N=C(\O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)cc1 9354782 HRNYULXQWNVZNT-UHFFFAOYSA-N 463.584 5.864 30 40 JKEB Cc1nn(-c2ccccc2)c(C)c1-c1c(-c2cc(C)n(-c3nccs3)c2C)coc(=O)c1C#N 9663664 XFUUYAJXAAOWOW-UHFFFAOYSA-N 467.554 5.512 30 40 JKEB O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 12558392 QNFMWGICORVCCH-BLCKFSMSSA-N 489.966 6.077 30 40 JKEB C=CCN(C(=O)CSc1nc(CCC)n[nH]1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 12773748 LDCSUIGADJYYMB-UHFFFAOYSA-N 468.435 5.499 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/Cc2ccc(F)cc2)S1 15320290 FJIMCJYSSIQDGE-YRUIYKTESA-N 483.515 5.133 30 40 JKEB CCOc1ccccc1N/C(=N\C(=O)Nc1ccc(Cl)c(Cl)c1)Nc1nc(C)cc(C)n1 15415849 HARXSLFCNNFZRR-UHFFFAOYSA-N 473.364 5.911 30 40 JKEB COc1ccc(C)cc1NC(=O)[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccccc1 24754789 SAOXNIHGPWXBBQ-XMMPIXPASA-N 482.565 5.098 30 40 JKEB COc1ccccc1[C@H](CC(=O)Nc1sc2c(c1C#N)CCCCC2)c1ccc(OC(C)C)cc1 26503587 RWAGXJQVVCMBBC-XMMPIXPASA-N 488.653 6.845 30 40 JKEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(Cl)cc2)c1 44858755 XHQPQGMGMGNECI-QHCPKHFHSA-N 460.965 5.755 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3c(C)cc(Cl)cc3Cl)c(C)c2s1 72228861 PJAWYWRRMMDLDU-WKIKZPBSSA-N 479.433 6.744 30 40 JKEB CCCCCCCCn1c(O)c(C(=O)Nc2ccsc2C(=O)OC)c(=O)c2ccccc21 102489254 CNWJRZUEYFRZRX-UHFFFAOYSA-N 456.564 5.168 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 102525021 KTRHHGCCCJJKQN-MRJHHRETSA-N 462.477 5.509 30 40 JKEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccc(Br)c1 102947633 QVWRBYBOUMXXNJ-CLCOLTQESA-N 471.152 5.056 30 40 JKEB C[C@@H](C/N=C(/CC(=O)c1ccccc1)c1ccccc1)/N=C(\CC(=O)c1ccccc1)c1ccccc1 104207941 FUVNZQLHWUMHES-GEGQOCMSSA-N 486.615 6.900 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]12 253534708 DULLEXJVWYWBKQ-BHTRBLTCSA-N 498.748 7.660 30 40 JKEB biogenic,in-vitro CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)c2C#N)C1 408580587 CTNJKOZDKHGXDE-INIZCTEOSA-N 465.648 5.677 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1O 408752173 GPQFLZSSJHFOQU-OQLLNIDSSA-N 453.745 5.098 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc2c(c1)OCO2 408753282 GBVVTNNVHNPESR-YUMHPJSZSA-N 498.604 6.177 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)S2)cc1 408764552 JGDYSYFQFFFWMD-IWIPYMOSSA-N 489.553 5.636 30 40 JKEB C=CCc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(OC)c1O 408802368 ZOKOLOUQMHYOLQ-NUVVNRRJSA-N 463.623 6.183 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Cl)c1OCC#N 408807134 OIHLRGYXDHCHGF-MBTHVWNTSA-N 486.037 6.004 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1OC 408811873 MYUOMYZNGXSIFA-UHFFFAOYSA-N 492.802 5.195 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S1 408866493 GYEIQTNHCVIHEE-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1cccc(C)c1 408912502 HPEKJALWXNKCOD-UHFFFAOYSA-N 477.354 6.198 30 40 JKEB CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)S/C1=N/c1ccc(N2CCCCC2)cc1 408929975 QIFDWGDCVBZSPO-PDYDVQDSSA-N 497.664 6.880 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C(=O)N1CC 408930365 WCFKGHCWMXZDPV-TZIVZOBOSA-N 492.382 5.182 30 40 JKEB Fc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1 408945522 WOVQQUAMLNTWBS-QYDGWAMYSA-N 474.579 7.982 30 40 JKEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)cc1 408988741 RIWSQIWJGSZCFE-HMAPJEAMSA-N 498.608 5.135 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccccc1OCc1ccc(C#N)cc1 409033393 LECPWXGHNNTVBH-YVLHZVERSA-N 483.396 5.639 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3cccc4ccccc34)c(OCC)c2)C1=O 409046666 LBTOTILUGUYJLQ-NLRVBDNBSA-N 483.589 6.216 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(F)c(Cl)c1 409088463 JRQIFMBXZYSKRJ-HYJDQMTASA-N 468.041 7.721 30 40 JKEB C=CCc1cc(CNc2cc(C)ccc2C)cc(OC)c1OCc1ccc(Cl)cc1Cl 409116590 VPFYLGFGQQKHTC-UHFFFAOYSA-N 456.413 7.538 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O 409172264 FMYBSGACBZETDO-DHRITJCHSA-N 467.525 5.937 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 409202934 VFTZHMCZIJWWNN-IPPBACCNSA-N 454.784 8.438 30 40 JKEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3c4ccccc4cc4ccccc34)c(C#N)c2=O)cc1 409204339 FVGJNCNQPOZYLR-PFONDFGASA-N 457.489 5.588 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccccc1F 409208018 DWEDAUDPTMWJBI-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Sc1ccccc1 409292239 FTVDGHUIFLTNNQ-UHFFFAOYSA-N 492.442 6.490 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1 409292635 HSCLQVDDRYKMCI-UHFFFAOYSA-N 461.319 5.296 30 40 JKEB CCn1c(C)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21 409307194 RWDQBUAKTNOYAW-UHFFFAOYSA-N 476.536 5.984 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409354025 WUOHRLCNXZKQSV-IBGZPJMESA-N 485.613 5.148 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409362304 UAJCHYBSBGAMCW-UHFFFAOYSA-N 487.025 5.443 30 40 JKEB CC(=O)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409404742 QWKMXEMWCUSLQY-UHFFFAOYSA-N 452.297 5.178 30 40 JKEB C/C(=C\C(=O)[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@]1(O)CC3)C(C)(C)O 618005568 BUHGQCWMNSHDMH-CHOSFOCESA-N 472.710 5.744 30 40 JKEB biogenic,in-vitro CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 718210 PNUSRDRSZUNQKB-PPHZAIPVSA-N 486.593 5.845 30 40 JKEB C=CCN(CC=C)Cc1c(O)ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc12 1771781 CQINOMIITKNALV-UHFFFAOYSA-N 481.470 6.637 30 40 JKEB CCCCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 1915765 XXHCHUOBEIRRKW-WYMPLXKRSA-N 465.406 6.060 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2424513 WVUHSHZGLQWMOO-HXUWFJFHSA-N 464.930 5.526 30 40 JKEB COc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(OC)c(O)c4)cc3)cc2)cc1O 2894905 PCOHOOSGULIKCX-GFTXTJKWSA-N 466.537 6.207 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1O 3190965 KHFJJJHGXGGRJI-LGJNPRDNSA-N 465.347 6.729 30 40 JKEB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1 3208166 OYKXDPMZNMPJIX-BHGWPJFGSA-N 470.710 6.878 30 40 JKEB CC(C)OC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1C#N 6076994 YHWFYRQNMNYGRJ-UHFFFAOYSA-N 457.382 6.638 30 40 JKEB Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 8454641 LDTJLMXPRPQLOJ-IGFGRUROSA-N 466.629 6.526 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 8753317 VXIAOUMLMFQQOR-MMTVBGGISA-N 456.973 6.651 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821124 NLUWARXKTZPTBR-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1C 8900197 GJTKOBSJEJQQBT-ONUIUJJFSA-N 490.588 5.183 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8973639 OZKQYIPJQWNWJZ-DEOSSOPVSA-N 486.568 6.650 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 9045874 RFKBMZBHDYUKBO-FQEVSTJZSA-N 466.440 5.497 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 9215745 YYYLIQYSGCRTEU-NRFANRHFSA-N 470.504 5.107 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1 9246487 PCVOCVMCRCGERT-VWLOTQADSA-N 461.517 5.516 30 40 JKEB Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 9264347 RZTPSOCQCWGVID-PIIWDFAUSA-N 464.521 6.395 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 9271928 LFHFCUKHIOHHOF-HXUWFJFHSA-N 459.370 5.767 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 9295806 YCESFQPUEAHEAX-BOPFTXTBSA-N 478.751 5.364 30 40 JKEB C=CCn1cnnc1S[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 9577125 UFIFHQGTHALPIV-KRWDZBQOSA-N 452.889 5.608 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCCCOc2cc(C)cc(C)c2)SC1=S 9659465 FPJRRTOOKMIXDD-JWGURIENSA-N 469.628 5.547 30 40 JKEB COc1cc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc(OC)c1OC 11868047 SHNQEHLTYYYJAF-YRNVUSSQSA-N 487.335 6.135 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1ccc(OCc2ccccc2)cc1)OCO3 12349605 CUNYEBLBYYJWCC-HHHXNRCGSA-N 453.538 6.195 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)c1 13786048 QMECHBGXCXYHLL-NDENLUEZSA-N 453.361 6.218 30 40 JKEB N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Br 16034301 PIIQUNLUHQQGEO-ISJGIBHGSA-N 480.365 5.733 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 19892514 YHGSSGIDSMPANO-WJBUYEAWSA-N 489.612 5.716 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C1=O)cn2C 28182718 PDHBFABNBLEQQP-ZMFRSBBQSA-N 483.520 5.234 30 40 JKEB CCCCC(=O)Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1 38179874 WIUFFDLOLPCTAQ-SRZZPIQSSA-N 454.162 5.797 30 40 JKEB Cc1ccc2c(c1)/C(=N/Nc1nc(-c3ccccc3)c3cc(Br)ccc3n1)C(=O)N2 46085407 KVARRXLUFMPRKX-UHFFFAOYSA-N 458.319 5.136 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S 83311758 NUFWMSFPKONCSD-HAVVHWLPSA-N 483.655 5.838 30 40 JKEB COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1 100292695 ZYHAWJUGSDLRFJ-BHGWPJFGSA-N 485.974 6.615 30 40 JKEB O=C(/C=C/NNc1ccc(Cc2ccc(Cl)cc2Cl)nn1)/C=C/c1ccc(Cl)cc1 100329189 SNUJRTCISGASSC-USEHSTBZSA-N 459.764 5.740 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 102932429 YQUIKXYQJMHPDQ-AYWGPLOBSA-N 486.549 5.330 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 103854537 OXEWUFKNUDNEBS-ZHHPLPSFSA-N 491.927 5.152 30 40 JKEB CCCCCCCCCO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@H]21 239274901 AWHHNRKKGBUCLW-GIDFYXQGSA-N 466.659 5.999 30 40 JKEB COc1ccc(-c2ccc(/C=N/c3ccc4c(c3)C(=O)Nc3ccccc3O4)o2)c([N+](=O)[O-])c1 408721240 NDIQJTIZMNFBIC-VULFUBBASA-N 455.426 5.972 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 408861905 FCUTYYAIPRJPNW-JAIQZWGSSA-N 459.354 6.462 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1c[nH]c2ccc(OCc3ccccc3)cc12 408883975 VKVKZIVUKRUISM-FMCGGJTJSA-N 459.958 6.292 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)c2ccccc12 408908980 BFSFFIJUQPGDBO-AGPWXHRDSA-N 470.638 7.484 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc1 408960019 IAWFLRHDWYFPIN-VQHKNURDSA-N 492.648 6.390 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(C)C2=O)c1C 408968346 VSZZZAGDGSLLTG-VRXUDNSFSA-N 459.571 5.589 30 40 JKEB N#Cc1ccc(COc2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc2)cc1 409086739 ROVJLGJSCJZRTF-KYHGBAKBSA-N 495.604 6.351 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccccc3OCC#N)c2C(=O)Nc2ccccc2)C1 409086833 RVORCFHZLVBOAR-CJYMLFQTSA-N 471.626 6.804 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OC)c1OCc1ccc(Br)cc1 409121287 UKECQBIPUIJDNJ-UHFFFAOYSA-N 486.837 7.339 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(CCOc3ccc(OC(C)C)cc3)c3ccccc23)C1=O 409145754 RJMNHSHFSUOCAL-JLPGSUDCSA-N 462.571 5.730 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409193747 LHRMYJDLBMZFTC-GZTJUZNOSA-N 450.741 5.908 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409287078 YFLKFMPFFULZAW-UHFFFAOYSA-N 488.330 6.011 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)o1 409312205 DWEOWHSKRGQEDD-UHFFFAOYSA-N 468.376 5.738 30 40 JKEB C=CCOc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409335071 NWFOERNPDUOTDM-UHFFFAOYSA-N 466.379 5.654 30 40 JKEB CCCCC[C@H](C)Oc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 409336657 OWURDODLBRXULS-SFHVURJKSA-N 499.091 8.088 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1OC 409348848 SVQBTBDTZNDGFG-LDADJPATSA-N 474.401 5.184 30 40 JKEB CCOc1cc(C)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1C(C)C 1531180551 UNCIIEROWQEDCI-VYYCAZPPSA-N 484.438 6.169 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(F)ccc1OCC(=O)O 2037879364 RFMCWFBPLZKQIF-VKZLBCMESA-N 460.973 6.795 30 40 JKEB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1812614 PLGFKLUICFWDQP-QHCPKHFHSA-N 453.589 5.110 30 40 JKEB COc1cc(OC)c(/C=C2\S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)c(OC)c1 2104233 QPOPMJMIEIZCIW-SIFZUIMESA-N 474.582 6.138 30 40 JKEB C=C(C)CSc1nnc2n(-c3ccccc3OC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2592269 BTEIIIVQWIXCIB-UHFFFAOYSA-N 498.652 5.982 30 40 JKEB Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(Br)cc3)c3n2CCCCC3)c1 2684304 LWGJWPIJZKVFJV-UHFFFAOYSA-N 497.457 5.553 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)c2C#N)C1 2768812 LSAPOFWLVMXTTD-GFCCVEGCSA-N 458.538 5.097 30 40 JKEB N#Cc1c(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)sc2c1CCCC2 3324122 QNSJQWOOBFEPQF-UHFFFAOYSA-N 450.629 7.063 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)oc(-c2ccccc2)c1-c1ccccc1 3358595 ZIYQMTNOUWCZRD-UHFFFAOYSA-N 480.476 5.052 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 3643227 QNUFXOQXILTLBW-OAQYLSRUSA-N 472.522 5.075 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C1CCCCC1 4108260 RFZGMZIIXMZJTC-NPGCFZLRSA-N 470.063 6.955 30 40 JKEB C=C1C(=O)O[C@@H]2CC(=C)[C@H](OC(=O)c3ccccc3)CC/C(C)=C/[C@@H](OC(=O)c3ccccc3)[C@@H]12 5202234 HJHCKVJSRQVHKT-SFJJGWAISA-N 472.537 5.222 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(C(C)(C)C)cc3)c2C#N)cc1 6075437 QJEMOWBSQHHAND-UHFFFAOYSA-N 464.634 7.886 30 40 JKEB CCN(CC)C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1C#N 8451161 RNVLGWHYARKDQW-UHFFFAOYSA-N 451.558 5.400 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 8817099 AAQBRWRYVGGKHX-QFIPXVFZSA-N 490.512 5.236 30 40 JKEB Cc1ccc(-n2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2cccc(C)c2)cc1 8836079 WPVWCRRBDDFSPR-MUFRIFMGSA-N 458.525 5.091 30 40 JKEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 9042240 MZBVEIDYCNWRKM-QURUNPFMSA-N 477.645 6.436 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9073726 WMKKRWRYNIDZBV-HXUWFJFHSA-N 464.474 5.128 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)sc1C 9271569 FZSVXXLKFMESKV-NRFANRHFSA-N 450.535 5.805 30 40 JKEB N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 9283424 ZFSKWFJHUJEXPG-UHFFFAOYSA-N 454.360 5.379 30 40 JKEB C/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1)c1ccccc1 9304368 KKXGYSQBXRLJOR-RCLWOPNXSA-N 493.567 5.233 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 9310228 BROPHTOLGLEYLS-ZVHZXABRSA-N 462.487 5.268 30 40 JKEB C[C@@H](/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1)c1ccccc1 9438792 GPRSXRYARZDKGA-HWPZZCPQSA-N 456.782 5.324 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9464726 JIEQJLLUVKAKKN-SANMLTNESA-N 485.536 5.025 30 40 JKEB CCOC(=O)c1ccc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1 9779771 MFGWXVGUMVZITB-SSEXGKCCSA-N 491.587 7.586 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1C 9994080 ZKTLROAARNCRIC-MHZLTWQESA-N 482.580 5.857 30 40 JKEB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N\c5ccccc5C)(c5ccccc54)[C@@H]3C2=O)cc1 12463025 YWJVRXGSOSEGBL-GMFGVAGMSA-N 498.582 5.957 30 40 JKEB Cc1ccc(CO/N=C/c2c(-c3ccccc3)nn(C)c2Sc2ccc(Br)cc2)cc1 12954742 DZKPXQMCSTYQSZ-JVWAILMASA-N 492.442 6.860 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1cccc(Cl)c1 14257470 JLPHXKMDKDHPTJ-LGJNPRDNSA-N 468.365 6.782 30 40 JKEB Oc1ccc(I)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 15134364 UNSFCUOFGZQJIV-FOKLQQMPSA-N 474.685 6.209 30 40 JKEB Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)S1 16268363 MDMWBQCOFOFRHG-IWIPYMOSSA-N 478.061 7.245 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Cl)cc2)cc1 16732556 ZRRNXIRHPXOUCH-HSZRJFAPSA-N 460.917 5.078 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2[C@@H]2OC(=O)c3ccccc32)cc1 18105380 XAASOXOJJGCMOH-FQLXRVMXSA-N 493.607 6.238 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@](O)(C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 34754473 UTPZDJKEZVYWGA-VAVIOKGCSA-N 490.725 6.321 30 40 JKEB biogenic O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccn1-c1cccc(C(F)(F)F)c1 35073929 OWLNUISYVXDQTR-OCSSWDANSA-N 458.443 5.755 30 40 JKEB COc1ccccc1N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 35376439 WYZNLOUOXBACGW-UHFFFAOYSA-N 483.899 5.636 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 59387401 JTXFOWAOOAPXMA-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CC[C@@H](c1ccccc1)C2 85413344 NMWITSSVZVFDLE-HXUWFJFHSA-N 482.634 6.080 30 40 JKEB CCCCCCCCCCCCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 97954687 PGPCDKZFBQNNBQ-RUZDIDTESA-N 459.678 7.786 30 40 JKEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 101313621 MDMPZMATCVIYMW-YREDKMEYSA-N 495.575 5.239 30 40 JKEB COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(C)C(=S)N/2c2ccc(OC)cc2)cc1 102414244 ZFHNLUYENHZKDV-YZYVWJRPSA-N 460.559 5.210 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102484343 WRWJWHWGBACINA-MRJHHRETSA-N 476.579 5.691 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 102862413 KROXEQSJRAEREW-JBCNATCCSA-N 495.387 6.538 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 102863789 PGWFBZWCEQABOU-CJJGVWJISA-N 496.519 5.197 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102892237 PEGBKCHFGVNBNT-SBXHHDGASA-N 454.482 5.161 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102933173 BBEYTQMGOHPWPO-MRJHHRETSA-N 471.494 5.139 30 40 JKEB COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(SC(F)F)cc1 102961446 BOLRWJUTXFRBPX-JWXQDFEKSA-N 497.564 5.136 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 408589668 FJEPFWQJZPIGSY-WYMPLXKRSA-N 471.853 5.295 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1cccc(C)c1 408594533 IBISSHDVLNDAHX-RWPZCVJISA-N 479.374 6.158 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 408594997 FCVBAXQVFKXIOI-UHFFFAOYSA-N 450.608 5.316 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 408617292 FYZCTPMEKVJROR-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2cc(Cl)ccc2OC)o1)C(=O)O 408634479 VCIMJIOZXVUYJW-HMAPJEAMSA-N 492.940 5.782 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)nc1 408750877 SVAYRTHLESGBJC-OPVMPGTRSA-N 451.697 5.975 30 40 JKEB CN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)S/C1=N/c1ccc(C(=O)O)cc1 408788174 BQBNRPRZWSZHKP-FRYIGISESA-N 470.959 6.016 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1 408861138 NVRFFPQTZSYWRH-OYKKKHCWSA-N 457.986 6.543 30 40 JKEB Cc1ccc(C)c(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)c1 408871097 YCHFPHGOABJBBW-CCVNUDIWSA-N 462.018 7.170 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OC(C)C 408932196 USXRRWPATUPIID-BUVRLJJBSA-N 494.373 5.064 30 40 JKEB O=[N+]([O-])c1ccc(Cn2cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c3ccccc32)cc1 409040509 YNERAPPKDFCLTM-OXUBWTJQSA-N 462.325 5.312 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)ccc1OC(C)C 409060913 WZDHFVGMFRIKLQ-XHFTXJRRSA-N 454.548 5.195 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)c2C#N)C1 409082536 STGYCSGAAHRNLV-BCFXSHNWSA-N 462.369 5.898 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc(OCC#N)c3)c2C(=O)Nc2ccccc2)C1 409084034 XCRGZIFVNCFFPR-CJYMLFQTSA-N 471.626 6.804 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)cc1 409217373 BTSVVGVNTRKGJV-VULFUBBASA-N 458.327 6.325 30 40 JKEB CC[C@@H](C)Oc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409282730 QFSBKUTWXMCWRW-OAQYLSRUSA-N 483.612 6.563 30 40 JKEB CC(=O)Oc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409299284 RYGFINDMLNYZNN-UHFFFAOYSA-N 485.849 5.543 30 40 JKEB CCOC(=O)COc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409299354 SFPSFSBXMZIKMR-UHFFFAOYSA-N 483.568 5.422 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br 409301613 CTJWRVUPYWLCAJ-UHFFFAOYSA-N 498.336 5.466 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409308553 XYJMYVJFIZESSI-LBPRGKRZSA-N 493.199 5.289 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(C)(C)C)c1 409321426 GMJXQUKAHAHCSL-UHFFFAOYSA-N 470.411 5.809 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(C)(C)C)c2ccccc12 409326729 NKBSVLPEGFAURK-UHFFFAOYSA-N 493.449 6.385 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409350577 SCEPWIMREJWHJS-IBGZPJMESA-N 477.634 5.118 30 40 JKEB COc1ccc(-n2c(C)cc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)c2C)cc1 409379743 YZYVZDRMRDYPHN-MUFRIFMGSA-N 451.482 6.838 30 40 JKEB CC1(C)C=C(CN2CCN(c3ccccc3F)CC2)c2cccc3c2N1C(=O)/C3=N\c1ccc(F)cc1 618256672 LGHPEWKIKZPZSW-KGGMANCPSA-N 498.577 5.430 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC#N)c2ccccc12 1531342797 MYMJEFFBJHGBIN-JFLMPSFJSA-N 476.378 5.171 30 40 JKEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccc(C(C)(C)C)cc1 936873 RFGXBEHZMMDBIY-VWLOTQADSA-N 458.562 5.185 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCc1ccccc1-3 1814276 BTWDIXJHMDRDJR-UHFFFAOYSA-N 474.695 7.334 30 40 JKEB C=CCN(CC=C)C[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083326 WABVHZYVDHZQIC-NDEPHWFRSA-N 472.632 7.163 30 40 JKEB C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Cl)c1)N(C(=O)CC)c1ccccc1-2 2122477 ALTPIZLAXNDIRV-QFIPXVFZSA-N 468.966 5.313 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5C)nc4c32)cc1 2419232 RMFYNWJPCSAEMH-DEOSSOPVSA-N 496.567 5.188 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 2727104 JLSXIJFQNGJGJR-DEOSSOPVSA-N 472.006 5.820 30 40 JKEB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)cc1OC 2753335 KHZBALONAIRGBF-UHFFFAOYSA-N 497.620 6.763 30 40 JKEB Cc1cccc(N/C(S)=C(/C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc3ccccc3c2)c1C 3321384 VLEANQJBQHPROR-UHFFFAOYSA-O 456.547 5.703 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)cc1 6246549 QJQJMYXJWYEHIF-IBGZPJMESA-N 494.576 6.623 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2C#N)cc1C 6280413 NURPZFGQMYKPEJ-HXUWFJFHSA-N 498.051 7.677 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(C)c2)c1 8715761 GARCEIWWOYNPAD-QHCPKHFHSA-N 463.917 5.449 30 40 JKEB CCOC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 8817800 SRPBFSFWKUTKIM-WEMUOSSPSA-N 473.558 5.024 30 40 JKEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820983 NJFRWXMXLPKKNJ-VCHYOVAHSA-N 483.298 7.164 30 40 JKEB Cc1ccc(C(=O)Nc2sc(N/N=C/c3cccc4ccccc34)nc2-c2ccc(C)cc2)cc1 8867519 PCUBALOGOPTMIN-UXHLAJHPSA-N 476.605 7.278 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccccc3)sc2c1 8919476 ZJXVULKFQRSZCQ-OAQYLSRUSA-N 460.511 5.379 30 40 JKEB C=C(C)CSc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 9161283 QJGSYMNZFATYOI-UHFFFAOYSA-N 469.657 6.741 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 9296671 HTZIZDCHNGNTGZ-CIAFOILYSA-N 492.469 5.196 30 40 JKEB O=C(O)c1ccc(COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2Br)cc1 9323367 YLYQJSZCJOFYNL-UHFFFAOYSA-N 463.283 5.189 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(Cl)c3)sc2c1 9374759 GODJZSOHJWVADC-IBGZPJMESA-N 466.902 5.334 30 40 JKEB C[C@H](Oc1ccccc1F)c1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 9481033 DNNVXPGTHRNDPK-UONOGXRCSA-N 486.594 5.670 30 40 JKEB Cc1cccc(C(=O)Oc2ccc([C@@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)c1 10059705 BZAYKCXDWULYLP-LJAQVGFWSA-N 475.569 7.081 30 40 JKEB CC(=O)c1cc(C#N)c(SCC(=O)N(C)Cc2ccc(Cl)s2)nc1-c1ccccc1 14076083 WORVHZAMFGRVJB-UHFFFAOYSA-N 455.992 5.288 30 40 JKEB C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]12 14089763 YIMHGPSYDOGBPI-BIHARTNMSA-N 470.694 6.269 30 40 JKEB in-vitro Cc1cc(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)n2c(nc3ccccc32)c1C#N 14359561 KAROHJZONDHZDR-UHFFFAOYSA-N 468.557 6.189 30 40 JKEB COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N 16034253 OZLHIOHWBXMVOC-NXCFDTQHSA-N 465.940 5.633 30 40 JKEB C[C@H]1CCC[C@@H](C)N1C(=O)CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 16035609 GKAKQGNRVNXNPE-LAARTVBOSA-N 486.612 5.985 30 40 JKEB N#Cc1cccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2)CCCN5CCC4)c1 20237214 AMNAXIQWKWTMJS-OVXWJCGASA-N 460.537 5.488 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 32114629 KDUSAGXQKYOMNQ-LGJNPRDNSA-N 463.331 6.521 30 40 JKEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 59620694 NCITVQBWAYORCI-UHFFFAOYSA-N 450.688 7.040 30 40 JKEB CCCCCCCCCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCCCCCCCCC 59663815 SKHFZQDFFIENGG-UHFFFAOYSA-N 488.665 7.356 30 40 JKEB CCCC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)=C1C(=O)CC(C)(C)CC1=O 100140036 MRVSGPJWBKMVOK-UHFFFAOYSA-N 472.629 6.200 30 40 JKEB COCN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)S/C1=N\c1ccccc1 100360705 WSWVWFDSZISDPV-YQMVTHACSA-N 496.592 5.488 30 40 JKEB Clc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc4ccccc4c3)c2-c2ccccc2)cc1 100396889 LQZPAEDSCFOPDE-QCFMCPCVSA-N 483.014 9.369 30 40 JKEB O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccccc1 102876180 BYWUCYSUHLEXII-HOGKFDNTSA-N 454.507 5.562 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102877634 DGGLKTPINJVCLY-PLWHFILJSA-N 469.537 5.031 30 40 JKEB Cc1nnc(S[C@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)n1-c1ccc(F)cc1 408570615 LOESYHIWRFMUOU-XMMPIXPASA-N 489.532 5.276 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)cc2)cc1 408729737 JBQATBCFVMLKHW-AJBULDERSA-N 496.632 6.072 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C)cc4)c(Cl)c3)S2)cc1 408759232 AEGAIWMYGKQPIO-UCQKPKSFSA-N 497.447 7.335 30 40 JKEB COC(=O)c1ccc(C)c(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)c1 408783107 KCAAZMSPJGPWAG-DHRITJCHSA-N 486.353 5.853 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccccc3)c2-c2ccccc2)S1 408786592 LAECPGUCUVWJMM-UQQQWYQISA-N 484.024 7.306 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC 408901836 HRKZHWRCXGBBAF-WOJGMQOQSA-N 462.390 5.428 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1cc(C)ccc1C 408911705 NYBAOPASUKYWRX-KWUUABPOSA-N 465.622 6.930 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1C 408968772 YYUWMWDKPMPZQW-BKUYFWCQSA-N 470.425 6.855 30 40 JKEB N#Cc1c(N)nc2c(c1-c1c(OCc3ccc(Br)cc3)ccc3ccccc13)CCCC2 408978544 JAPCHGPUXSGTCX-UHFFFAOYSA-N 484.397 6.576 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O 408998433 QKAZAGBKFISSEE-KQWNVCNZSA-N 474.582 5.646 30 40 JKEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(OS(=O)(=O)c4ccc(F)cc4)cc3)n2)cc1 409010993 GQMDTSQZFMRRNP-ZMOGYAJESA-N 498.517 5.071 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccccc1C#N 409041734 JKBDXUSZPMDWRB-KYMQWJLESA-N 463.353 5.250 30 40 JKEB CC(C)COc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2 409042272 MBUKNWNKKVJEBT-UHFFFAOYSA-N 492.399 5.526 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccc(Cl)cc1 409085480 SHAFAEKBDZAOSZ-YIKLROOMSA-N 493.072 7.762 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(OCC#N)cc3)c2C(=O)Nc2ccccc2)C1 409088706 XNFVYBCQVIFXKS-CJYMLFQTSA-N 471.626 6.804 30 40 JKEB COC(=O)c1ccc(Cl)c(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1 409186423 BWJBDWVYYDXXQK-LGJNPRDNSA-N 453.878 5.163 30 40 JKEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N/c3sc4c(c3C#N)CCCC4)cc2)cc1 409213478 VYTVVMQPELGIHB-RWPZCVJISA-N 457.555 5.353 30 40 JKEB O=C(COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1)Nc1ccc(Cl)cc1 409226730 SAVSLWKZOCSBOT-UHFFFAOYSA-N 477.944 5.486 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Cl)c(O)c(Br)c2)S1 409228971 HXFWXYBKXIIMFM-VGOFMYFVSA-N 458.164 5.662 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409232730 PDFSYNOXEJPRFA-WUDIKGTHSA-N 489.366 5.233 30 40 JKEB COc1cc(Cl)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC 409288443 HKBSXYGGAVVQAF-UHFFFAOYSA-N 494.334 6.016 30 40 JKEB CCn1c(C)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21 409302436 ISYWTKDHAPBNPJ-UHFFFAOYSA-N 491.433 6.372 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1OC 409306228 ZDOZLXPSVKHPBH-INIZCTEOSA-N 483.410 5.164 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4)o3)c2C#N)C1 409351863 XCSKCXIKKUCYSK-OAHLLOKOSA-N 482.631 5.464 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc(Br)c1OCC 409377728 JHDLKTYUUKJZLT-MZJWZYIUSA-N 495.329 6.982 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(N(C)C)cc1 409408891 ZTJGCMYGTDGEML-UHFFFAOYSA-N 461.569 5.419 30 40 JKEB O=C(COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccc(F)cc1 1531384738 LCWSKLGETMGBBT-FDAWAROLSA-N 492.510 5.102 30 40 JKEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(Br)c3)n2)c1 662125 AWHSJAGMQFPNNI-UHFFFAOYSA-N 454.349 5.122 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)nnc1-c1ccco1 1906588 IDQOBMUNGZTMRD-UHFFFAOYSA-N 487.610 5.655 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=O)N2C)cc1 2165295 OLZUSEGQBHQMLL-BDMQEEMLSA-N 477.561 5.644 30 40 JKEB COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSc1nc2ccccc2s1 2222371 JUJXWUMAVSRDAV-ZVHZXABRSA-N 464.641 5.918 30 40 JKEB O=C(Oc1c2c3c(noc3c3ccccc13)C(Oc1ccccc1)=CC2=O)c1ccc([N+](=O)[O-])cc1 2439412 LAPPIIZCDFADLF-UHFFFAOYSA-N 478.416 5.725 30 40 JKEB N#Cc1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCCCCC2 2737785 NQZUQWNBKSJATM-UHFFFAOYSA-N 472.013 7.400 30 40 JKEB Cc1cc(C)c2oc(-c3ccc(C)c(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc2c1 3066700 MFZLXONXYRSHCI-OPEKNORGSA-N 480.318 6.547 30 40 JKEB CC(C)COc1cccc(OCC(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)c1 3189845 BZYRFKNQJLQHNI-FVDSYPCUSA-N 494.389 5.094 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 4019578 PPSTTYVKXIGLTN-HFJWLAOPSA-N 485.536 5.027 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccs2)cc(OC)c1OC 4199749 DIESHLONXGYQBO-MQNRADLISA-N 462.571 5.753 30 40 JKEB O=C1/C(=C\c2ccc(O)c(Br)c2)S/C(=N\c2ccccc2)N1Cc1ccccc1 8408039 NESOAEXYHGXFKE-LISDSOCTSA-N 465.372 5.959 30 40 JKEB Clc1ccc(/C=N/Nc2nc(-c3ccc(I)cc3)cs2)c(Cl)c1 8427622 YFJFEKQTEVLBHW-DNTJNYDQSA-N 474.154 6.168 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2scc(-c3ccc(F)cc3)c2c1=O 8431682 JPYDVFYJVDRADH-UHFFFAOYSA-N 479.602 5.798 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 8442316 JJXPMRXDTFCARZ-UHFFFAOYSA-N 451.551 6.027 30 40 JKEB COc1cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCc1ccccc1C#N 8722626 TZOMGHFUQXFIBV-INRUPRTJSA-N 497.370 6.167 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 9272695 VZXQHFBJBCBLCT-IFMALSPDSA-N 453.966 5.395 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312512 ORCACIHSOQZJSY-MMTVBGGISA-N 497.591 5.967 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccc(Cl)c2)cc1 9546499 MKRFUQHDJLLBJJ-DWXRJYCRSA-N 455.945 6.114 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1[C@@H]1COc2ccccc2O1 9713463 YAELSJHFFHQUOV-IERDGZPVSA-N 460.559 5.130 30 40 JKEB Oc1ccccc1-c1cc(-c2ccccc2)nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1 13305361 ZEOUAURJEJLRIC-VPUKRXIYSA-N 456.374 5.658 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccc(Cl)cc1)OCCCO4 13576467 GMHMAVDXZPFNSN-NRFANRHFSA-N 461.989 6.141 30 40 JKEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3F)/C(=N/c3ccc(F)cc3)S2)cc1 13687578 DDZWCWVEMCGXLL-SQVRLAAPSA-N 495.551 5.176 30 40 JKEB C=CCn1c(CNc2cccc(Cl)c2C)nn(CC(=O)Nc2c(C)cccc2C)c1=S 16768697 JSEAUJFCVCTHTK-UHFFFAOYSA-N 456.015 5.430 30 40 JKEB O=C(C/C(=N/CC/N=C(\CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 17120090 XCESBWHANCTJOW-HKQZHLORSA-N 472.588 6.511 30 40 JKEB C=CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)nnc1C1CC1 20972519 AJMFXRWUIVTKNX-LJQANCHMSA-N 467.982 5.058 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)n2c(C)csc2n1 23866549 QDDVCDTYMBNOJG-UHFFFAOYSA-N 481.647 5.011 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C 24303490 DKSWQXKDJOVIMI-AREMUKBSSA-N 476.617 5.213 30 40 JKEB Oc1ccc(N(/C(=N/c2ccc(Br)cc2)c2ccccc2)c2ccc(O)cc2)cc1 33473913 LWBAGYAEWOCZHJ-IMVLJIQESA-N 459.343 6.777 30 40 JKEB CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 36037509 JWRIWPGGMUITBP-TZYHBYERSA-N 493.625 5.242 30 40 JKEB O=C(Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(Cl)cc1Cl 98001303 ITBJRDPCJRUKDG-UHFFFAOYSA-N 496.181 6.796 30 40 JKEB CCN1/C(=C2/S/C(=N\CCc3ccccc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100202092 HHPRDHQWTJTPFP-GZCDXWOBSA-N 471.651 6.475 30 40 JKEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CCCCC1)C2 100820746 CAFLOWWGYFEBFJ-XJORQUHWSA-N 474.706 5.503 30 40 JKEB C=CCN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2C[C@]1(C)Oc1ccccc12 101231993 VAFWBYSCBKSCKY-AHKAMDFCSA-N 466.581 5.142 30 40 JKEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102548133 WJKOFGVMZDRSOV-WOOAAIBNSA-N 462.716 5.862 30 40 JKEB CCCCCCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 102561931 XSKWJWBLMRCLBT-UHFFFAOYSA-N 452.408 6.626 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)c(OC)c1 102580838 NQQHDIHICALJCZ-ZHHPLPSFSA-N 463.917 5.292 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102646784 DPXDUSTZJSXYIE-JLPDLQRYSA-N 467.565 5.237 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1 102929608 GBMSNZKQEOGGNL-OBVHCKHUSA-N 478.957 6.094 30 40 JKEB COc1ccc(N/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 118923830 FSSOAAYBEBLGEK-LGVJTFKLSA-N 491.672 6.701 30 40 JKEB Oc1ccc(/N=N/c2cccc(Cl)c2)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1 408727615 QZLUHRRUECUXPB-HTJVSNRESA-N 491.987 5.292 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3cccc(Cl)c3Cl)c2C)ccc1I 408773611 VTSSZAMMJONQPO-MYKKPKGFSA-N 483.180 7.065 30 40 JKEB C=CCn1c(C)c(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc21 408820540 YKLFFCFRRKUREC-PSGRFXFZSA-N 470.662 7.190 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S/C1=N\c1ccccc1 408857533 KIPBLJNOSALBDO-UHNFSYNCSA-N 486.593 6.828 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1 408867230 KFMPIWXMYHRBMS-JAIQZWGSSA-N 469.906 5.717 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3OCc3ccccc3)S2)cc1 408888905 CQUWBUGUCKKLBK-MTJSOVHGSA-N 485.392 6.473 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1CC 408914649 VOLKMCJYVUFMPP-MDISCOTOSA-N 471.409 7.440 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc(F)c4)c(OCC)c3)S2)cc1 408950894 GRJHTBNKPWTLBD-PCLIKHOPSA-N 492.572 6.094 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Br)cc4F)c3C)S2)cc1 408966030 MMLSUTHTKFWOKC-SRZZPIQSSA-N 484.394 6.196 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3cccc(F)c3)cc2Br)C1=O 409049415 WRQAJYCNDKIFET-RGVLZGJSSA-N 490.350 5.235 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(F)c([N+](=O)[O-])c4)o3)c2C#N)C1 409082605 SWEXPEJEHOEWHV-OWAQKBPCSA-N 451.523 6.829 30 40 JKEB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)o1 409152338 KDFGOJDYFZVWQN-SRZZPIQSSA-N 450.903 5.717 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2)c1 409277028 ANPKSZBEADHRJT-UHFFFAOYSA-N 476.374 5.744 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1 409277449 AXYBGWHBOMQMGM-UHFFFAOYSA-N 482.540 5.814 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(C(F)(F)F)c1 409323863 PTEMTDIDJREZOB-GFCCVEGCSA-N 452.274 5.574 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 409405406 UMRZNTRZMAEANM-UHFFFAOYSA-N 476.492 5.433 30 40 JKEB Cc1cc(C)c(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c(C)c1 409407170 SNQQSUGLIZOMCC-UHFFFAOYSA-N 460.581 6.279 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@@H]3CC[C@@]12C 504415946 DKOKIPCDIIUAMV-GNOFZRQOSA-N 498.836 10.198 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)C5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 504505247 FZUSLKUNPSJCMU-SQAPQNDCSA-N 498.861 10.135 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(F)cc1 1531310253 WTTQBCDLEYHQPF-IXORVSQSSA-N 467.342 5.485 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1 689412 BXCISXLHYJJQOI-UHFFFAOYSA-N 457.477 5.687 30 40 JKEB aggregator CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 2246526 SVCUHIBYUZEEPU-OCSSWDANSA-N 456.594 5.482 30 40 JKEB COC(=O)c1ccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)cc1 2409563 JPQLXGBPVCGKFY-JJFYIABZSA-N 455.293 5.975 30 40 JKEB C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(C(C)(C)C)cc1 3134888 BSYZEPLQWKHUAW-UHFFFAOYSA-N 491.082 5.186 30 40 JKEB CCc1cc2c(=O)n(/N=C/c3c(C)nn(-c4cccc(C(F)(F)F)c4)c3Cl)cnc2s1 3308312 ZFRVNAPLPJTUAS-JQAMDZJQSA-N 465.888 5.069 30 40 JKEB COc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)ccc1OS(=O)(=O)c1cc(C)ccc1C 3328507 KMFBCQCOFJJGHT-CVKSISIWSA-N 497.642 5.017 30 40 JKEB CCOc1ccc(/N=N/c2ccc(/C=N/c3ccc4c(O)cc(S(=O)(=O)O)cc4c3)cc2)cc1 4783171 DYMDTQFIRNBQNJ-JLAZDCSASA-N 475.526 6.357 30 40 JKEB COc1cc(Br)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC 6077102 HOLXXBSSCUJNFT-SANMLTNESA-N 492.413 6.929 30 40 JKEB COc1ccc(/C=C\C(=O)O/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1OC 8397687 FRYQOGFDGJGWKV-SBDQIZQBSA-N 496.357 5.636 30 40 JKEB CC[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N[C@@H](C)c1ccccc1 8416656 GXROUVJVOPFJKS-IFXJQAMLSA-N 475.561 6.449 30 40 JKEB CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1 8433421 JWSDRFUJVDOZOG-UHFFFAOYSA-N 497.369 8.027 30 40 JKEB CC(C)(C)c1ccc(CSc2nc(-c3cccc(C(F)(F)F)c3)c3c(c2C#N)CCCC3)cc1 8857424 AAZOHBZVHGBDOF-UHFFFAOYSA-N 480.599 8.108 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 9042814 HXDYHADHSYFBPH-FQEVSTJZSA-N 492.578 5.466 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccccc1F)c1ccccc1 9123980 XWRJFCPDTGPRKR-FQEVSTJZSA-N 452.279 5.371 30 40 JKEB CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4sccc4C#N)n3C)cc2C1 9255759 UKJSEQZVXACNAF-QWHCGFSZSA-N 457.650 5.111 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)S/C2=N\c2ccccc2)cc1 9720641 ZLPRGAWPCRZGBQ-RZBQKTCZSA-N 490.581 5.525 30 40 JKEB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726750 STPSKPQPZWFEFZ-CYBMUJFWSA-N 469.661 5.663 30 40 JKEB C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9729756 WJJLDOWZMDTFNH-UHFFFAOYSA-N 463.003 5.441 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4ccc(OCCCC)cc4)Oc4ccccc4[C@H]3C2)cc1 12194224 MRXBBHPIMNPLJM-PXJZQJOASA-N 454.570 6.673 30 40 JKEB O=C(/C=C/c1ccccc1Cl)c1cc2cc(Br)cc(Br)c2oc1=O 12320963 PEFHOUQLJSKOGD-AATRIKPKSA-N 468.528 5.868 30 40 JKEB Cc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1Cl 13477894 MTUSXTQPPPJMIA-IKPAITLHSA-N 458.005 6.028 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cc(Br)c(O)c([N+](=O)[O-])c1 13880927 KSUTUKXGSBAPFZ-WUXMJOGZSA-N 489.134 5.261 30 40 JKEB Cc1sc2ncnc(N/N=C/c3c(C)c(C(=O)c4ccc(F)cc4)n4ccccc34)c2c1C 14356748 FTMGBKWFOGLAOF-XKJRVUDJSA-N 457.534 5.685 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2)cc1 15826225 QMRUPTFKNCMELK-MHZLTWQESA-N 467.569 6.544 30 40 JKEB Cc1ccc(Cl)cc1/N=C1/C(=O)N(CN2CCC(Cc3ccccc3)CC2)c2ccccc21 16311777 HGOXUXHBGJQPOI-KDJFERLWSA-N 458.005 6.028 30 40 JKEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2Cc2ccccc2)cc1 18247144 YSXJIJABLWSGCO-AOKXBXCXSA-N 479.989 5.509 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19832350 JEQUZSCIXCRXDF-DVECYGJZSA-N 480.402 5.762 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1 20503059 OVEQMPUXGHLQPQ-JOCHJYFZSA-N 483.678 5.368 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115449 VALXQFCWJKXDNS-MWRNPHMMSA-N 498.110 7.299 30 40 JKEB N#Cc1cccc(Oc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)c1C#N 35140494 WQQVKFLHXYHBPX-MUUNZHRXSA-N 492.918 6.657 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 35164530 UHMAHPAOAFBPDB-VWLOTQADSA-N 483.052 6.211 30 40 JKEB Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cc(C)ccc5C)o4)nc3C#N)CC2)cc1 39404136 JYXCZLYKQBYVDR-UHFFFAOYSA-N 496.567 5.273 30 40 JKEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2Cl)=N1 62750994 QXKAJKZIAANQNO-UHFFFAOYSA-N 483.808 5.569 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(N3CCCC3)nc3c(C)cccn3c2=O)SC1=S 97946764 HODHAOWWOVKGEQ-JZJYNLBNSA-N 484.691 5.165 30 40 JKEB CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cc(Cl)ccc3C)C(=O)c3ccccc32)cc1 100822323 CKVCXQMKBCKXPQ-NFFVHWSESA-N 480.973 5.417 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccco1 101072874 LWCLAPKHAHUBBX-SELCWUDQSA-N 499.317 5.417 30 40 JKEB CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 102654099 AIXOHVGPXAYSGE-RYRVMRHHSA-N 489.656 7.057 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 102818242 JHBCYMKUPBZEMN-UHFFFAOYSA-N 498.549 7.082 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccccc3)sc2c1 102883365 KATXWNYPIZICFX-MOBKVPTQSA-N 456.523 5.321 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102929930 PDMFHGSMRZCRSY-WOOAAIBNSA-N 477.523 5.201 30 40 JKEB CCCCCCCCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccc(Cl)cc1 103124567 ZGJIFSMYJLOYLX-HXUWFJFHSA-N 485.097 6.929 30 40 JKEB CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(CCCc2ccccc2)CC1 104109725 LFKCEYVUYBGPMD-KTKRTIGZSA-N 467.782 9.285 30 40 JKEB CCCCCCCCCCCCCCCCSCCOC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 104161925 LOBSXKPIMAPCTL-ZJZGAYNASA-N 470.716 6.622 30 40 JKEB CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br 107960591 QTYUUMQZMGMFIM-NUGSKGIGSA-N 491.238 5.161 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(Br)c1 226334605 WETBZOHAPHRCMM-VQHVLOKHSA-N 452.142 5.533 30 40 JKEB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c1 254490158 PHJZUCMCXCKLDH-MLSYBWHESA-N 469.522 5.573 30 40 JKEB C(=NN(c1ccccc1)c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 255003993 IRKBOPBCDTWDDY-UHFFFAOYSA-N 467.616 8.066 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)S2)cc1Cl 408739392 WBOODVCRWOFPRZ-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1 408849995 CLXAOLICFJAABK-XKZIYDEJSA-N 450.947 5.819 30 40 JKEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Br)c2)C(=O)N1C 408857493 OQGFPONMZVPIFV-RHFGJHFGSA-N 469.763 5.353 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c(C)n1-c1ccc(F)cc1 408865096 BNXAPWAZNPENBC-ARZAFARYSA-N 487.644 7.416 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@H]4C)C3=O)c2C)cc1C 408873256 RRGGIZBORPNCCM-KJXPXZPASA-N 497.708 7.894 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)c(OC(=O)c2ccccc2)c(Cl)c1 408890719 YCAJJMHCNRUFKW-UYRXBGFRSA-N 469.349 6.104 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccccc1F 408961123 AFSKUHDVIJNQES-YBFXNURJSA-N 460.361 6.432 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4Cl)c3C)S2)c(C)c1 409005613 FOMKDHONVMEABB-JJFYIABZSA-N 470.425 6.909 30 40 JKEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 409023546 YKNBIGLQYHWWON-BOOTZKDASA-N 462.619 5.431 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OC(=O)c1cccc(C)c1 409025193 RJXRTMFMQFJIDX-VULFUBBASA-N 488.525 5.701 30 40 JKEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC 409072437 VLMYSLCASJGAOB-UHFFFAOYSA-N 482.536 5.406 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1 409086367 ZHYCIDHEYCKECO-ZNUIVASASA-N 460.599 6.958 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)c(Br)c1 409086907 BSNLBIJVORIVNJ-WBBAFLOHSA-N 481.459 7.852 30 40 JKEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccccc1 409134891 QADHZXURGLHNFR-XZMCLRQESA-N 467.525 5.030 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409210222 FNZCCEYOKBEGIK-ZMOGYAJESA-N 455.308 6.004 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C)cc1 409213021 NXPVOOANNVTZPJ-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCc1ccccc1F 409213169 SVWNYULDZXFQDQ-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)cc1 409217214 OBZVKLQOEQJALE-VULFUBBASA-N 474.782 6.839 30 40 JKEB COc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409284697 VJJUCFCLNHCKRO-UHFFFAOYSA-N 474.860 5.262 30 40 JKEB C#CCOc1c(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(Br)cc1OC 409334234 VIOROONGEOQLBT-MFOYZWKCSA-N 478.364 5.015 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 409335834 YXUFAUWBSJSIQE-PIDRKRQWSA-N 456.954 7.409 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(F)c1 409379549 XQGJAPZQJUUUGM-QDTIIGTASA-N 491.346 6.099 30 40 JKEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)(C)C 409405139 SVOFQIRRWROEDG-UHFFFAOYSA-N 467.569 5.860 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O[C@@H]1c1ccc(OC)cc1OCC(=O)O 585266274 FLKAZGASMAPJQT-JFIAXGOJSA-N 492.999 6.991 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC)cc1OC 709674 FXENSCIJOFHWHY-WRHNGFHOSA-N 456.542 5.692 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1OC 2167157 ZIVVDOSJJXSRIE-BGIIPVEPSA-N 493.368 5.499 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccc(C)c1 2454049 OSHNHMUGBNGQEA-UHFFFAOYSA-N 470.598 5.749 30 40 JKEB COc1ccc(CC(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 3357999 KKFCKHSWTJGFBS-UHFFFAOYSA-N 466.493 5.218 30 40 JKEB CC(=O)c1cccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)c1 4109132 CIRUJPAPHVSBPO-SMTACHQSSA-N 475.570 6.207 30 40 JKEB CCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 6162535 LICLJLVQBDEQKR-WVXBCFDCSA-N 499.651 6.713 30 40 JKEB CCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@H](C)CCCC)cc2)cc1 8453728 SWQLMODHYGEXNO-XMMPIXPASA-N 454.651 8.383 30 40 JKEB biogenic CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)S/C(=C\c2cccc(Br)c2)C1=O 8983705 VYFYQCZAUDHPFI-SXGWCWSVSA-N 499.213 6.300 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 9085844 BRLAIKKBWIHMFH-RUZDIDTESA-N 474.532 5.487 30 40 JKEB CCOc1cc(C#N)ccc1OCC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 10235996 SKAFDYFEYVYNNZ-UHFFFAOYSA-N 455.967 5.005 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc1 10325903 ASVIYURNABHRSA-CPJSRVTESA-N 492.535 5.340 30 40 JKEB C=CCN(C(=O)CSc1nncn1CC)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 12787901 ZUAQHJGESKSSSS-UHFFFAOYSA-N 454.408 5.040 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 13551634 SFSPNWUXLIZMDJ-XMMPIXPASA-N 485.024 5.357 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(Cl)c(Cl)c3)C3=C(CC(C)(C)CC3=O)N1CC2 13577216 SKKIGBKQLNJLEQ-SFHVURJKSA-N 484.423 6.650 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cccc(Br)c1 15945265 VLGAXXUSVQAKDB-QUOYTPRUSA-N 474.449 6.223 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC(C)C)C2=O)o1 17167091 DSCXRPOZTSGDTE-HRRUJZEASA-N 477.542 6.123 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 20149957 ZHVIFXNXTHJHOF-QHCPKHFHSA-N 466.965 5.396 30 40 JKEB Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CCN(Cc3ccccc3)CC2)cc1 20462421 OGROXOGHRAURLW-UHFFFAOYSA-N 485.635 5.889 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc2ncccc2c1 28615444 VOWRVYDZFNZBMB-CNPBBGJZSA-N 490.654 6.408 30 40 JKEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(C)cc1F 32579594 NKIMLSZRKZVLCN-UHFFFAOYSA-N 466.582 5.100 30 40 JKEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)o2)cc1C 33027172 OFZITBAUGNGGLW-UHFFFAOYSA-N 454.530 5.329 30 40 JKEB O=C(CO/N=C\c1ccc(OCc2ccccc2F)c(Br)c1)Nc1ccc(Cl)cc1 33714325 RCWURCKUJNOMNP-ZRGSRPPYSA-N 491.744 5.810 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 33930633 RXCFHWNLYBTDER-PJIRNLIGSA-N 493.575 5.546 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1 36042418 KPDVFQWHTPBHBR-GSLIJJQTSA-N 469.466 6.115 30 40 JKEB O=C1N/C(=N\c2ccc(Br)c(Cl)c2)S/C1=C\c1ccc(N2CCCCC2)o1 59138049 IINVYDYSOZWSOP-WJDWOHSUSA-N 466.788 5.577 30 40 JKEB C=CCOc1cccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)c1 59435476 PICHDSAPECQWHH-JMZGHDDKSA-N 459.977 5.672 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1cc(=O)n2cc(C)ccc2n1 89666024 CXCZVIFGDPBPEO-UHFFFAOYSA-N 495.608 5.319 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N/c1ccc(OC)cc1 97466903 ZIWUOGHVHTZSPB-JFDXAFBFSA-N 482.945 5.931 30 40 JKEB CCCCCCCCCCCn1c([C@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 97954398 QNTFDUGUBNGTTO-QHCPKHFHSA-N 461.650 7.096 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)Sc2ccc(OC)cc21 100200568 MPFWSBYNXIVEFQ-SCMILFJUSA-N 479.671 6.701 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 102507831 BKNLREGFAPKCRV-BFLOGMOSSA-N 468.553 5.150 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102541541 VEHVHBHLPPBNKA-ZHHPLPSFSA-N 490.625 6.082 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102730946 YBTNNWRRABKBIV-JBCNATCCSA-N 452.894 5.052 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1C 102868967 HEERTFCUCUHPSX-ZHHPLPSFSA-N 488.540 5.687 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 102874863 PNWFUJBNBQJTIS-KXDYMIPJSA-N 498.579 5.206 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 118929232 RYLQXYGKSQBUBH-INUNDIOMSA-N 486.718 6.707 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2[C@@H](C)CC1(C)C 223533671 SIWARWNDTBUFJW-GQFJFNLSSA-N 474.457 6.997 30 40 JKEB C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3[C@@](C)(C(=O)O)[C@@H](O)CC[C@@]43C)[C@H]12 256013325 YIMHGPSYDOGBPI-GOHSZQLOSA-N 470.694 6.269 30 40 JKEB biogenic,in-vitro COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1cccc(C)c1 408738542 LSUNGLJJDIPYPI-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB COc1ccc(Br)cc1/C=C1/SC(=Nc2cc(Cl)ccc2Cl)NC1=O 408749452 OWFUDQVKZOMOKN-VIZOYTHASA-N 458.164 5.656 30 40 JKEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)O)cc2s1 408750562 OTUFGPPQFCPLMY-UHFFFAOYSA-N 490.522 5.319 30 40 JKEB C#CCOc1c(Cl)cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1OC 408797534 GLTLIGJWONDVQR-NTFVMDSBSA-N 485.049 6.114 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 408890229 QBQCUHWLEZVEEQ-AFUMVMLFSA-N 479.385 5.284 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1F 408898612 QHQRGKMBWDCSCA-UHFFFAOYSA-N 473.588 6.378 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1ccc(C)cc1 408908630 ATSAUCQOIPXBLY-HSHJPCDPSA-N 456.611 6.978 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccc(C)cc5[C@@H]5C=CC[C@H]54)cc3)cc2)c1 408944693 URIVKCOENDMKQE-ZODFHXADSA-N 498.670 8.768 30 40 JKEB Brc1cccc(/N=C/c2cc(Br)c(I)o2)c1 408953365 OXDKSMKQXPUCIS-GIDUJCDVSA-N 454.887 5.160 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(-c2ccccc2)cc1 409079281 JDOQLPWEQQEQQR-BOGFGOJOSA-N 491.704 8.596 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O 409166361 FETWCZGSMIUTMQ-MUFRIFMGSA-N 499.595 6.951 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C(=O)N2Cc2ccccc2)cc1 409166899 GNGLQZNKIDHPSS-LMTAGKIXSA-N 494.572 6.757 30 40 JKEB COc1cccc(Oc2ccc(/N=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)cc2)c1 409247864 ONDBLLUCDMLVHP-DXJNIWACSA-N 450.513 7.380 30 40 JKEB Cc1cccc(COc2ccccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 409291872 YTENGLCLVDOFBL-UHFFFAOYSA-N 462.347 5.237 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c3c(c2)OCO3)cc1C(C)C 409295956 GOIVJTUZROOCIU-UHFFFAOYSA-N 485.540 5.123 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)o1 409301351 CBWSOPQBAFQHHG-UHFFFAOYSA-N 489.487 5.959 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 409356261 GHQJBODUYAJKFD-UHFFFAOYSA-N 463.324 5.294 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1 409402908 GTAWCDJEYYECKD-UHFFFAOYSA-N 494.482 5.572 30 40 JKEB Cc1cccc(COc2c(Br)cc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409406079 JKAWLXUKMBYYLD-SNHGZMDHSA-N 499.792 5.131 30 40 JKEB Cc1cc(N2CCCC2)c(C)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531198014 ZQPYDHAHYORHSQ-DICXZTSXSA-N 481.438 5.556 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(C)(C)C 1531309878 KEQSBWODGIRTLG-AFUMVMLFSA-N 456.384 5.419 30 40 JKEB C=CCN1C(=O)[C@H](Cc2ccc(C)cc2)S/C1=N\N=C\c1ccc(-c2ccc(Cl)cc2)o1 1776729 KTEMNUOTJZSOKR-UKAZCEGMSA-N 463.990 5.971 30 40 JKEB CCOc1ccc(C2=C(/C=C/C(=O)c3ccccc3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 1806853 TYFHMHDCIJRSQY-VDAXTLSASA-N 458.557 7.460 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Cl)c1 2414476 LFUWOXBRXQAULQ-UHFFFAOYSA-N 459.981 6.216 30 40 JKEB C=CCn1c(SCC(=O)N(CC(C)C)CC(C)C)nc2scc(-c3ccco3)c2c1=O 3286326 MIDVQYDZRHWAOT-UHFFFAOYSA-N 459.637 5.137 30 40 JKEB COc1cccc(/C=C(/C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc2)c1 3295569 PNCYXTFELKXCRR-ZXVVBBHZSA-N 468.553 5.343 30 40 JKEB N#Cc1ccc(-c2ccc(OC(=O)c3oc4ccccc4c3CSCc3ccccc3)cc2)cc1 3314243 GUXCWQOVPADOQO-UHFFFAOYSA-N 475.569 7.624 30 40 JKEB CCOC(=O)c1sc(NC(=O)c2oc3ccccc3c2CSCc2ccccc2)c(C#N)c1C 3383473 VORVECSJEZSZIN-UHFFFAOYSA-N 490.606 6.537 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC 4081744 RKYFHYGIOFYIHC-HHHXNRCGSA-N 488.653 6.079 30 40 JKEB CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)c(N)c3cc2C1 8416889 XTONUAIYVAXHNC-GOEBONIOSA-N 492.714 6.730 30 40 JKEB C[C@@H](NC(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N)c1ccccc1 8451006 HBMPFJMDIACJHT-MRXNPFEDSA-N 461.637 6.380 30 40 JKEB CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Br)cc2)S/C1=N/c1ccccc1 8451929 CRKQSJHTLFTORT-UMUYUUQJSA-N 479.399 6.262 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)ccc1OCc1ccccc1 8818015 TYMBAPZAWSAWQM-HHHXNRCGSA-N 484.596 5.104 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccccc1Cl 8820895 SZHUIDISVNRGIR-UCQKPKSFSA-N 482.964 6.348 30 40 JKEB CC(C)COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 8831576 MNRKIPGPWGQMIY-QGZVFWFLSA-N 469.676 5.932 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9357263 ZRXXWNYIYFXEEE-SSOJOUAXSA-N 496.588 6.019 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 9428427 ZRWPDYNWCULHMA-NMLDKSGZSA-N 455.889 5.339 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccc(Cl)cc1 9575857 JMAAYPRCMKKIHM-NKVSQWTQSA-N 469.276 5.695 30 40 JKEB COC(=O)c1ccc([C@@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 9600975 YJHPXUYTSYFHDK-DWXRJYCRSA-N 493.390 6.760 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2F)C1=O)Nc1ccccc1F 9846496 MYMIOJVHLBEGMJ-YRUIYKTESA-N 483.515 5.307 30 40 JKEB Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1 13574728 DHWNQEWFPMHUJD-CMDGGOBGSA-N 487.528 6.416 30 40 JKEB C[C@H]1CN(Cc2csc(/N=C(\O)COc3cc(Cl)c(Cl)cc3Cl)n2)C[C@H](C)O1 14121853 HFFZHRGABLKAGI-QWRGUYRKSA-N 464.802 5.380 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14126783 VDLHWNXDCHODMF-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 14408070 MDBXYTAAURBRPP-ZRCJFXJKSA-N 486.571 5.855 30 40 JKEB COc1ccc(/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)[S@@](=O)c2ccc(Cl)cc2)cc1 16291569 AXPHKZYBVGLWFZ-CLERNYGJSA-N 489.040 7.273 30 40 JKEB CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)ccc3o2)cc1 16323285 UKIKWLJSYNPWQC-HNSNBQBZSA-N 495.022 8.493 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 16734151 SOCANDQCEKORDD-QHCPKHFHSA-N 470.997 5.049 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18197080 UOMPQZZHXACFNH-SBUREZEXSA-N 469.566 5.194 30 40 JKEB C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Br)cc1 20161318 XRCSOXWBEGRFFW-UHFFFAOYSA-N 454.315 6.205 30 40 JKEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O 20345414 HHQFBVVBSITVJL-MFKUBSTISA-N 474.988 6.242 30 40 JKEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1Cl 20575862 CXZJFYICYIHWBI-ODLFYWEKSA-N 478.954 5.035 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c(C)c1 30823015 IUQZVDNSJZIVCJ-AREMUKBSSA-N 455.558 6.745 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2Cl)cc1C 44858956 OZQOXGNMUQEXII-XMMPIXPASA-N 474.992 6.064 30 40 JKEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2cccc(Cl)c2)c1 44859036 HAGNGCGOBBHADL-HSZRJFAPSA-N 460.965 5.755 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccccc1F 59135518 DTHBUDNCLJQPNM-PXLXIMEGSA-N 474.463 5.779 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCc1ccccc1F 59136329 FREVQZBKFUSJFJ-HMMYKYKNSA-N 490.531 5.944 30 40 JKEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc4ccccc4c3)C(=O)N2Cc2ccccc2)cc1 96400499 IESWNXKWRFKWLD-LWPYMBBZSA-N 495.604 6.009 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 102692172 ALNHEWVEXKBSLK-MRJHHRETSA-N 460.580 5.855 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)sc2c1 102771534 WDXQDGJEOQSLJQ-JVZIKCOHSA-N 488.590 5.616 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C/c2ccc(N3CCOCC3)cc2)sc2c1CCCC2 108962858 BFSAVXXVCWWPKV-OVVQPSECSA-N 451.636 5.277 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4[C@H](C(C)C)CC[C@]4(C(=O)OC)CC[C@]32C)[C@@]1(C)CCC#N 253505283 SSMJLECJBRBDME-YEXOVZDVSA-N 467.738 7.957 30 40 JKEB biogenic,in-vitro COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc2ccccc2c1 408789142 OEVXQGFDQFKWPO-MUUNZHRXSA-N 487.555 6.160 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Br)cc2F)cc1)Nc1cccc(Cl)c1 408805198 JMDHXXNFKHECRU-ROTLSHHCSA-N 461.718 6.010 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408848775 SOXMLUFVWMJHAN-BOTKPODPSA-N 486.612 7.341 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(C)=C2C(=O)OCC)cc1OC 408893238 LGVBOWHMHITXMT-ZHZULCJRSA-N 453.922 5.181 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)S/C1=N\c1cc(C)ccc1C 408906205 AXWFWQPGLOZOLV-HYXNHMAPSA-N 490.600 6.654 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccc(C)cc2)N(C2CCCCC2)C1=O 408914293 UJQQGDWATMCHKL-YWQSIKCOSA-N 455.023 6.984 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OCC)c1OCc1ccc(C)cc1 408931794 QJMMJGCQWUMPPJ-NJZRLIGZSA-N 470.613 6.288 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c1C 408962225 XLAIVPXOSHFDQD-FOCGQHGPSA-N 499.680 6.748 30 40 JKEB O=C1NC(=Nc2ccc(C(=O)O)cc2)S/C1=C\c1ccc(Sc2cccc3cccnc23)o1 408989500 HYIUOTOUCAHQRQ-UYRXBGFRSA-N 473.535 5.569 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(F)c3)o2)SC(=Nc2ccccc2)N1Cc1ccccc1 409020733 SPIRLYUIIZZCJH-YMTQWUKOSA-N 454.526 6.890 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)c(O)c(Cl)c1)C1=C(CCCC1=O)N2CCc1ccccc1 409036892 MLAYCJRTNQYFDT-UHFFFAOYSA-N 482.407 6.355 30 40 JKEB O=C(O)c1ccc(COc2ccc(Br)cc2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409107708 SPDXNYFMAGEDEZ-YPXUMCKCSA-N 494.267 5.586 30 40 JKEB Cc1cccc(C(=O)Oc2ccccc2C=Nn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1 409138738 HHINUSXNLGLAIR-UHFFFAOYSA-N 473.532 5.782 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)S2)c(C)c1 409215993 CVAATJJHVYLDSR-YZSQISJMSA-N 467.594 6.229 30 40 JKEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1O 409287447 VJXSFKHWESIELX-UHFFFAOYSA-N 453.420 5.069 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(Cl)ccc2C)c1C 409291141 OTONGBIXGWAJJK-UHFFFAOYSA-N 497.824 5.973 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc1OCC 409329501 DOEBZDMGGDBVMA-WQRHYEAKSA-N 494.407 5.958 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cc2cc(Br)ccc2o1 409351906 XMAMNUJTAUZOPH-UHFFFAOYSA-N 495.229 7.239 30 40 JKEB c1cc(C/N=C2/NCCCCCCOc3ccccc3Oc3ncccc32)cc(N2CCCCC2)c1 643568669 CIPBKSCWVLRKTB-UHFFFAOYSA-N 484.644 6.353 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC#N)ccc2ccccc12 1531268689 YLHHETDZUIOYKH-JFLMPSFJSA-N 475.346 5.049 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 2049971 WJINNTWHYMNYLZ-UHFFFAOYSA-N 468.332 5.825 30 40 JKEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Cl)cc3Cl)ccc2C1=O 2214292 UOLFEXGAVMHWCW-RNBXEWBNSA-N 465.332 6.896 30 40 JKEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O 2238129 PMJQJODDKKDMFS-WWPWHYENSA-N 465.332 6.896 30 40 JKEB CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CC[C@H](CC)C2 2734421 IWAYYUGVISMYCG-QMMMGPOBSA-N 499.395 5.846 30 40 JKEB CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 4065137 MKAKNNQSPBLZHN-ACSYHNTCSA-N 473.016 7.498 30 40 JKEB O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1N2 4065596 RVROFCQPMGRUNH-MQNRADLISA-N 469.799 7.626 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)c(Cl)c1 4786521 XQGNXCNTKJGAAO-PCFDJQJPSA-N 492.399 5.092 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2Br)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8427330 PIIQUNLUHQQGEO-SDHSZQHLSA-N 480.365 5.733 30 40 JKEB Brc1ccc2nc(N/N=C/c3ccc4c(c3)OCCO4)nc(-c3ccccc3)c2c1 8435137 MQCLPOZMBHBVBL-AFUMVMLFSA-N 461.319 5.277 30 40 JKEB CCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 8831566 VERCDXIJYOKHEV-MRXNPFEDSA-N 455.649 5.686 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 9179071 GFUCKRHZEXWLDM-RUZDIDTESA-N 464.606 5.129 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=N/NCc1c(Cl)cccc1Cl 9197684 LNLPSQSBZUFFNV-FJEPWZHXSA-N 460.364 6.721 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1N2 9264289 FVWZJMXQJRIBLI-LGGPFLRQSA-N 475.548 6.886 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc(Br)o1 12278546 VXTBSIDUERPPIK-IZZDOVSWSA-N 451.651 5.606 30 40 JKEB C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2sc(CC)cc2c1=O 12618276 SRLHVEOFWPHVKH-UHFFFAOYSA-N 475.639 5.204 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N\c3cccc(Cl)c3C)NC2=O)c1C 13881086 PKBIFDBFESDSCS-UCQKPKSFSA-N 464.034 6.818 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14133436 CYBJOPVJZBHTOF-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC 18200927 LRNIJALUJGNTFR-PEBXRYMYSA-N 471.344 5.018 30 40 JKEB C=CCN(CC=C)Cc1c(O)ccc2c(=O)c(Oc3ccc(CC)cc3)c(C(F)(F)F)oc12 19793044 PPFLPZMEPKWWCW-UHFFFAOYSA-N 459.464 6.046 30 40 JKEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)cc1 22532808 JFPAPTVKWZYPPH-CVKSISIWSA-N 451.979 5.610 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1O 32111970 NUUOUMRSJZOCMS-CCVNUDIWSA-N 487.899 7.065 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2ccc(OCc3cccc4ccccc34)c(Cl)c2)cc1 34761518 FAMBDCWWQUKIEB-MWLSYYOVSA-N 458.945 6.370 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(Cl)cc2)cc1 44859139 NFKIRQUQQRYJSF-XMMPIXPASA-N 490.991 5.846 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(F)cc4)NC3=O)o2)c(Br)c1 59105710 WUKPSRFAMXUWPI-ODLFYWEKSA-N 457.324 6.048 30 40 JKEB FC(F)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 100048617 TVJLUYIVQMZQPH-REOHCLBHSA-N 470.069 6.261 30 40 JKEB CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(C)(C)CC1=O 100140349 HUXLRKOFNGSTDO-UHFFFAOYSA-N 486.656 6.590 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)c(C)c3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100201129 LGMCZRVWNPPFJB-BZUZNSEFSA-N 485.678 6.910 30 40 JKEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N/Nc1cc(C(F)(F)F)ccc1Cl 100527720 DGOWCLDGEIVTDH-WPWMEQJKSA-N 463.872 5.673 30 40 JKEB C=CCOn1c(=O)c(-c2ccc(OCCCCCCCCCC)cc2)[n+]([O-])c2ccccc21 100888815 ZWUKDDBWRZVFRM-UHFFFAOYSA-N 450.579 5.436 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccc(OC)cc21 102143775 XROFOBZHDHDCDW-GZCDXWOBSA-N 487.650 6.302 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)/C1=C(O)/C=C/c1ccccc1 102483899 RRLJZVLUYBNDGA-NDNCKPOYSA-N 467.418 6.027 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 106682595 PVSLWNFZMIYVDX-WQRHYEAKSA-N 492.778 5.360 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc(Cl)c(O)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 109185174 IAHBEGMQQFMPLV-FJEPWZHXSA-N 488.927 6.621 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 253534711 DULLEXJVWYWBKQ-YCANPVGESA-N 498.748 7.660 30 40 JKEB biogenic,in-vitro CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(C)c(C)c1 408654218 AUOLLNKOEARYGA-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)S1 408798490 ITHMHSHUIGNGOG-UHFFFAOYSA-N 486.573 5.226 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccc(F)cc1 408875245 HWFLRWGHASWDHO-CFRMEGHHSA-N 496.991 6.657 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccccc2)C1=O 408901938 JCSXIEMEUVAXML-WGOQTCKBSA-N 478.598 6.696 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N([C@@H](C)c2ccccc2)C1=O 408906933 FEXGGDHZWUHPGM-QVWTYFSXSA-N 492.644 7.994 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 408910775 HWSKCDHZZLGCRP-FUQOYWQNSA-N 481.533 6.972 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccc(C)cc1 408913013 PALDAXHUPPSCAD-OQNHBUHUSA-N 461.543 6.567 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OC 408935863 DWSVJQDZSSYANG-PODFCCBWSA-N 487.043 8.023 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)o2)c1C 408962739 UHBCOAJOFRQEQL-YBFXNURJSA-N 487.364 6.240 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)c1C 408967246 PMIKBZNNWNDMET-JHMMSTOMSA-N 491.660 7.461 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O 408998682 RWDMZYRMSRYMFZ-XYGWBWBKSA-N 498.579 6.372 30 40 JKEB CC(C)Oc1ccc(Cl)cc1/C=N/c1sc2c(c1C(=O)NCc1ccccc1)CCCC2 409024115 WHNPYPMMKBFWBC-MUFRIFMGSA-N 467.034 6.748 30 40 JKEB Cc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc2n1Cc1ccccc1Cl 409032732 MZCBROZEJWCPBR-VYVUJPJFSA-N 465.800 6.365 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1OCc1ccccc1F)C1=C(CCCC1=O)N2 409049855 YFMDOJMDIAWPGP-UHFFFAOYSA-N 486.370 6.413 30 40 JKEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)cc2)C2=C1CCCC2=O 409066061 JVQDTBFWXBWCAN-UHFFFAOYSA-N 471.553 5.154 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)c2C#N)C1 409084921 YAHNGDBSYUWJKD-DMKVLWIMSA-N 497.491 8.407 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 409108004 UELPLJCXPRPFHB-FOKLQQMPSA-N 461.703 5.431 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409132017 OENFLCHHAICYAF-UHFFFAOYSA-N 479.492 5.157 30 40 JKEB C=CCOc1c(I)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OCC 409212065 PQFOSHBMDDABMR-YZSQISJMSA-N 499.348 6.798 30 40 JKEB CCOc1ccc2ccccc2c1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409286346 ZYSSEDQGAAFCSE-UHFFFAOYSA-N 450.336 5.156 30 40 JKEB CCOc1cc(C)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1C(C)C 409292592 HKEFFBZWNQUBFX-UHFFFAOYSA-N 499.998 7.176 30 40 JKEB CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(OCC)c1 409318071 WRVYUSIEBISBLL-HNNXBMFYSA-N 472.383 5.352 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N\c3ccc(C)cc3Br)c3ccccc32)o1 409393146 PFMSNJNZXTZMRZ-ROTLSHHCSA-N 451.320 5.891 30 40 JKEB CCOc1cc(OCC)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409401738 BXJQXFYXFNACLS-UHFFFAOYSA-N 492.373 5.506 30 40 JKEB O=C(O)c1cccc(COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2)c1 409405385 UKJSBWWTVVEBHZ-UHFFFAOYSA-N 475.504 5.223 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c2ccccc2cc2ccccc12 1531329383 TUKKCZPENOJZMP-LQKURTRISA-N 470.370 6.300 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 2164817 GZAHDSVHYDARDN-YVLHZVERSA-N 478.751 5.364 30 40 JKEB CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 2220481 ANTRSUBAXUUTER-OKCVXOCRSA-N 478.556 5.317 30 40 JKEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12 2661718 SAZMKYSGKLZLPN-UHFFFAOYSA-N 450.539 5.201 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1Cl 2772127 UPHSNEKDYHGIRW-HFJWLAOPSA-N 496.003 5.672 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2scc(-c3ccc(C)o3)c2c1=O 2886811 ZMMSSYLACQIGAR-UHFFFAOYSA-N 465.600 5.560 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(c1ccccc1)C(C)C 3284009 ZGKCYLINTXGCIL-UHFFFAOYSA-N 450.608 5.139 30 40 JKEB Cc1nc2ccc(/N=C3\S/C(=C4\Sc5ccccc5N4C)C(=O)N3C3CCCCC3)cc2s1 4065394 CPMAKAJHCYDOQQ-SMTACHQSSA-N 492.695 6.912 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 5221183 LHVOTBCQBLBMAB-AFVZTIPCSA-N 482.705 6.709 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc(Cl)c3)c2C#N)cc1 6246520 AEHUGWFJNIOIOS-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1ccc(F)cc1 8431713 IFXIURRFLOXDPW-NDEPHWFRSA-N 488.990 6.865 30 40 JKEB Clc1ccccc1CN/N=C/c1cccc(OCc2ccc(I)cc2)c1 8811835 NTSMVYGCYJACBC-ZMOGYAJESA-N 476.745 5.647 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2)cc1 8820770 CGKFQWPEZDDNFD-BKUYFWCQSA-N 469.393 6.772 30 40 JKEB CC(C)(C)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 9051448 TUGKDDKUDKYYOD-UCQKPKSFSA-N 468.958 6.021 30 40 JKEB O=C(Nc1cccc2ccccc12)[C@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 9076055 OAIYRIBNFPQAEC-CSGLMTGXSA-N 451.551 6.005 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 9086142 CGECWDNVBIDPAF-RUZDIDTESA-N 473.525 5.102 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)cc1 9264151 QVFDVRVHBHUUEI-AREMUKBSSA-N 457.961 6.861 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 9424631 WMXOBMJPTHBYAI-WXTAPIANSA-N 468.553 5.307 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)C(C(=O)OC)=C(C)N3c3ccc(Cl)cc3)c2C)cc1 9846981 DYKDMPHBQIXPPA-PCLIKHOPSA-N 490.987 6.023 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1 12429205 BUFNANQUHOCUTI-XNTIDICGSA-N 499.970 5.821 30 40 JKEB O=C(Nc1cccc(Cl)c1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 12464029 ZDUGTEGSVMMHAJ-XOFWUJAUSA-N 463.990 5.543 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)Cc3ccco3)nnc2-c2ccccc2)cc1C 12515873 GKTGUCMMESAQSK-UHFFFAOYSA-N 471.586 5.179 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(O)ccc3ccccc23)c(C)c1 12621618 XETIEANFMQIKSU-CVKSISIWSA-N 490.541 5.317 30 40 JKEB Oc1ccc(Cc2ccccc2Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 16450177 JSKVPTJLLQBJQI-OKCVXOCRSA-N 474.910 6.242 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccccc1 17086112 JZFDXMDZUJQJEE-ZVHZXABRSA-N 469.975 5.677 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 19892429 YEUQHJQORBHYFU-DWACAAAGSA-N 489.612 5.717 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20231813 WWSUOJXLJMMLSP-SANMLTNESA-N 494.632 5.184 30 40 JKEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(Cl)cc2)CC1 20390133 AYMVMYRYQVUBDG-UHFFFAOYSA-N 455.993 5.372 30 40 JKEB C=CCn1c(CSc2ccc(C)cc2)nnc1S[C@H](C)C(=O)Nc1nc2ccc(C)cc2s1 28284654 XMMHQFYXLNGIOO-QGZVFWFLSA-N 495.699 6.102 30 40 JKEB C#CCOc1ccc2ccccc2c1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 32099732 SYDPXBOPJFLWBG-UHFFFAOYSA-N 453.582 5.825 30 40 JKEB CC/N=c1\scc(-c2cccc(C(F)(F)F)c2)n1/N=C1/C(=O)N(CCC(C)C)c2ccccc21 32706060 DOKMZWBNQLQGNZ-PDKOJHIXSA-N 486.563 5.801 30 40 JKEB CN(C)c1ccc(/C=N/Nc2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)cc1 62587494 QMMRBDJZGXIRPS-VULFUBBASA-N 480.797 6.225 30 40 JKEB O=C(/C=C/Nc1[nH]ncc1-c1ccc(Cl)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 100396121 OZYFMPMWCGNRGB-MDZDMXLPSA-N 458.732 7.105 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OC 101014913 JUPXVGRFEZPTBU-IQTKLPHMSA-N 465.637 5.497 30 40 JKEB C[C@H]1[C@H]2C[C@@H](C(=C3\C[C@H]4C[C@@H]3[C@@H](C)C4(C)C)/C2=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1(C)C 101992432 URLXFCSQYNJUIV-IKFGQXIBSA-N 466.582 6.582 30 40 JKEB CC/C(=N\c1ccc(Br)cc1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 102442989 QZSXVJLALXTTOQ-DHRITJCHSA-N 495.324 6.500 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Cl)c2)cc1Cl 102506681 UADPDGNCEKLQJF-LFVOPCPISA-N 489.380 5.702 30 40 JKEB COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Br)cc2)c1 102799298 IIHIALKNSYYHDA-JBCNATCCSA-N 464.315 5.084 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 102929473 KMOBNJWKWPWJDE-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)ccc1OCc1ccccc1 408740622 HNNUJPQPNIGPEX-XKZIYDEJSA-N 495.398 5.928 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S1 408876818 OCOYTXQPHHCMBO-XKZIYDEJSA-N 450.947 5.819 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc([N+](=O)[O-])c1 408898300 QDNJLVLFVLFMLX-UHFFFAOYSA-N 488.540 5.274 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1OCC 408908686 AYFKDZBIVVBMOQ-AGPWXHRDSA-N 486.637 6.987 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1 408911295 JWMMXEJJCMMAID-MZFJOGFUSA-N 491.616 7.080 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 408929993 QPQVKVCTAGTAIQ-OFSJXLMGSA-N 491.440 6.232 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OC(=O)c1ccc(Cl)cc1 409024654 MJVNLGQJDKLGDT-UVHMKAGCSA-N 498.391 6.791 30 40 JKEB Fc1ccccc1COc1ccc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F 409037737 YVMQYIMNCLIKMF-PZOKPFNQSA-N 491.176 5.881 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1Cl 409086946 SDBMSJVGVBJFQR-QKLWLHCCSA-N 499.076 7.225 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 409101590 YRODQGLONXXYRG-YZSQISJMSA-N 463.559 6.114 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N/c1ccc(OC)cc1 409233322 FNFOTIZSFQBQTC-AOFZEWBLSA-N 479.001 6.552 30 40 JKEB COc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409242988 XHJANNWNJVRBLF-ZEHKLFRWSA-N 471.582 5.340 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc3c(cc2OC)OCO3)cc1C(C)C 409285838 XRQZKHWBKDMRFI-UHFFFAOYSA-N 499.567 5.514 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccn2-c2ccccc2F)cc1C(C)C 409285885 PBXYYBRVPFKDDL-UHFFFAOYSA-N 494.570 6.316 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(Cl)c([N+](=O)[O-])c3)cc12 409287698 YDUGVLSRHRRWAE-UHFFFAOYSA-N 474.860 5.262 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(C(F)(F)F)c2)cc1C(C)C 409299388 ZPWGESXKZCPPDS-UHFFFAOYSA-N 493.529 6.795 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\SC(=Nc2ccccc2)N(CCc2ccccc2)C1=O 409372814 KXFQHHXVMZYCQF-CQFHQSLKSA-N 485.628 6.581 30 40 JKEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Cl)Nc1ccccc1F 409378766 RLNKWBGGRVAESK-BKUYFWCQSA-N 481.936 5.388 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409405921 PKGNHUHWOPNQGH-MFRYECHYSA-N 475.759 5.367 30 40 JKEB Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)C2=C3CC=CC=C3NCc3cccn32)c(Cl)c1 675082825 UQSWTTDKNJDIRW-UHFFFAOYSA-N 473.935 5.882 30 40 JKEB CC(C)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1 1081803603 LRBNSKVPCVXSRU-LHXREVONSA-N 477.516 6.121 30 40 JKEB Cc1ccccc1-n1c(C)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1C 1531157080 QLTRTFUYBZMAAB-MBTHVWNTSA-N 491.433 6.055 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(C)(C)C 1531292554 URLBGCPQQDMLRV-LGJNPRDNSA-N 490.829 6.072 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1O 1531296791 XOPJMIHKSNEGRW-WMJRALALSA-N 479.172 5.023 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 650180 MTHOMJKKJPYPHK-PGXOYOEPSA-N 491.584 5.113 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1Cl)C(=O)C[C@@H]2c1ccsc1 1079887 TZMLDSODZWSZFP-CQSZACIVSA-N 464.812 6.328 30 40 JKEB C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2c3ccccc3cc3ccccc23)cc1 2085538 WGKAFPQCKATAQG-SSEXGKCCSA-N 499.570 6.469 30 40 JKEB C(=N/c1ccccc1/N=C/c1ccccc1OCc1ccccc1)\c1ccccc1OCc1ccccc1 2133428 HTGLITUBPYIWFI-VJTPSNAYSA-N 496.610 8.346 30 40 JKEB CCOc1ccc2nc(/N=C/c3cc(Br)cc(Br)c3O)sc2c1 2278130 XFHXWJLIBXVRJE-UFWORHAWSA-N 456.159 5.676 30 40 JKEB CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 2407135 KRJJFZQNGBYLAL-JOCHJYFZSA-N 465.557 5.025 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4)nc3c1[C@@H]2c1ccccc1 2434508 MRQKXUMYGMMBKL-HXUWFJFHSA-N 456.933 5.612 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1cccc(C)c1 2650008 JJPISDMFQUZFKB-UHFFFAOYSA-N 470.623 6.361 30 40 JKEB Cc1cc(C)c2oc(-c3cc(/N=C/c4c(O)ccc5cc([N+](=O)[O-])ccc45)ccc3O)nc2c1 3032266 MHPLEGKYGIPDSL-UVHMKAGCSA-N 453.454 6.335 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 3094383 KTFUTNRIEKKMLR-QHCPKHFHSA-N 471.594 5.050 30 40 JKEB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc2c1=O 3393157 ZAZMWBYFCAVLCF-UHFFFAOYSA-N 486.622 5.237 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 3882074 VHSUWQHYYVDVEW-WHLBUSHHSA-N 486.674 5.963 30 40 JKEB N#Cc1c(SCC(=O)NCc2ccc(Cl)cc2Cl)nc2c(c1C(F)(F)F)CCCCC2 8451263 TWFAGSYKWVRTKI-UHFFFAOYSA-N 488.362 5.956 30 40 JKEB CC/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 8451759 LFYHUBGFGGANAN-FLVDCRJSSA-N 459.369 5.020 30 40 JKEB Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=S)Nc2cccc(C#N)c2)C1 8636269 CSVPNZKNJBHNDD-ISKFKSNPSA-N 455.631 5.883 30 40 JKEB biogenic,in-vitro CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3cccs3)sc2c1 8742697 MHDIDOMGHSRVSZ-NRFANRHFSA-N 476.579 5.712 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 8820917 NIVGQVXNSXJVNP-UCQKPKSFSA-N 482.964 6.348 30 40 JKEB Cc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1Cl 8872020 LMFZVJLYSXTXKE-WPWMEQJKSA-N 480.016 5.520 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C#N)C1 8896367 KQAZPBAHWGTQIY-ZDUSSCGKSA-N 476.465 5.660 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 9123541 DYCUASWAAOUEFG-OAQYLSRUSA-N 476.579 5.848 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3F)sc2c1 9186602 FPWLEGGMPDECHU-JOCHJYFZSA-N 458.514 5.835 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OCc3cccc(Cl)c3)ccc21 9485190 KOJQNWCPPRXIKP-AFPJDJCSSA-N 455.293 6.055 30 40 JKEB O=C1/C(=C/c2c3ccccc3cc3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 12376027 PMFHEXCIGONFJT-MPVBVHJXSA-N 484.624 7.666 30 40 JKEB COCCN1C(=O)C(Nc2ccc(Br)cc2)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 12417929 DAMYTUBALRLEGS-DEOSSOPVSA-N 491.385 5.228 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1 12600920 LWNFMBVGGLGJHQ-QNEJGDQOSA-N 492.560 6.920 30 40 JKEB COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC 13568605 QXAUUNMZTMCVMR-PVPMGCCUSA-N 462.571 5.753 30 40 JKEB Cc1ccc(-n2c(N/N=C/c3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 13764452 YXEFDDKJXMQTJF-RUMWWMSVSA-N 474.608 6.412 30 40 JKEB N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 13801267 NXMWATFJGLJSEA-SANMLTNESA-N 489.623 5.055 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 13841967 FMNDPFXBYLSPRV-UHFFFAOYSA-N 498.033 5.551 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 14133389 XQWZPBUBUCYZNR-UHFFFAOYSA-N 450.608 5.262 30 40 JKEB O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C/c1ccccc1O 16931457 BUXWGKGRZZJOEZ-RLBBTWETSA-N 467.590 5.990 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 19898344 AVYSZDLTTLTJOS-XMMPIXPASA-N 471.940 5.660 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc1OC 27229329 UWKCLEVOAHCHPK-RQZCQDPDSA-N 456.873 5.658 30 40 JKEB O=C1/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C(=N\C2CCCCC2)N1C1CCCCC1 33535052 LLBATFUNKXFNDU-ULVCWHGLSA-N 468.066 7.068 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OCc4ccccc4C#N)cc3)o2)SC1=S 33556517 CBFYJKCOWQJWJO-MTJSOVHGSA-N 460.536 5.006 30 40 JKEB CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)[C@@H](C)CC 42887794 CBHKWVNFZKJLIS-IRGGMKSGSA-N 495.745 6.882 30 40 JKEB in-vitro C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCc2ccc(Br)cc2)SC1=S 98087074 HMMDIMYWTBCFTI-PDGQHHTCSA-N 476.417 5.424 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 100286366 LXMVCQUVEZDNJC-UHFFFAOYSA-N 467.610 6.077 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102491660 CAKIAZIEMFVTQC-OTQMSCLFSA-N 473.525 5.014 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12 102817951 NLZLRWOSCGXJMN-UHFFFAOYSA-N 488.632 6.325 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102872675 ZKVALWRNZSEDGO-JBCNATCCSA-N 492.578 5.391 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@H]1NC(=O)N[C@@H]1C 103028829 LPZXTQNJJLOMQX-BSLALVQMSA-N 487.431 5.916 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c1 105877706 LJXHXCGUJDSITK-MKFPQRGTSA-N 499.492 6.625 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1 216436901 VINIQWGZHMNGRZ-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB C=CCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 257376141 AHMMSNQYOPMLSX-LVEMECQLSA-N 452.679 7.513 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C(=CC(=O)C3=C2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C\[C@H](C)C(C)C)C1 263610059 VTJXNFAYWSDJMD-QRJUNIECSA-N 452.679 7.225 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccn4)o3)c2C#N)C1 408581131 GJUNUXWFLBCLAA-AWEZNQCLSA-N 467.620 5.337 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1cccc2ccccc12 408595380 WMHJJKMNKWBWSI-RWPZCVJISA-N 476.916 6.540 30 40 JKEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1 408721765 YHOXWCPKMSTEED-ODLFYWEKSA-N 455.879 5.408 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1OC(=O)c1ccco1 408734717 CFFSLNGVDQDMEO-XDHOZWIPSA-N 454.891 5.052 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccc(Cl)cc1 408737676 UOHNCVSSNHIBCD-LGJNPRDNSA-N 468.365 6.782 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1cc(Br)ccc1OCc1ccccc1 408749632 RNQILHMCALJCJL-CIAFOILYSA-N 499.817 6.573 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408869878 SIAYRJJGDNGHPT-YCPBAFNGSA-N 485.154 5.899 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCc1ccccc1 408908317 RJNCQFJOSMWUTN-GEZLPURSSA-N 472.610 6.597 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1OCC 408911280 MRMAHSCEYSKJSP-AJGXWLHTSA-N 458.583 6.288 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408944743 UYOMXQCHJZJOEZ-KYSPAWQRSA-N 468.600 7.737 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cccc(Br)c4)c3C)S2)cc1 408960779 IWLLPOCETAWDRV-CIAFOILYSA-N 466.404 6.057 30 40 JKEB CCOc1cc(Cl)c(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OCC 408961545 MYYRVCPWEAWFDR-RQZCQDPDSA-N 471.793 6.336 30 40 JKEB CC(C)(C)c1ccc(C(=O)Oc2cccc(/C=N/Nc3nc(-c4ccccc4)cs3)c2)cc1 408983228 GLJJZNJPAKBUFQ-OGLMXYFKSA-N 455.583 6.773 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Br)c1OC 409090773 QBVLTDDXQKKVFN-PBEVGHANSA-N 475.452 6.691 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccccc1 409091502 QWJJVJHXSWLVIZ-BKXZIFFXSA-N 458.627 7.109 30 40 JKEB O=C(Cn1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21)Nc1ccccc1 409094119 CVUFWNGCLYSXSN-XODNFHPESA-N 481.434 5.653 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccc(F)cc1 409202253 QVHQONJDRQPKAV-ZMOGYAJESA-N 461.274 5.769 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409211708 NYYNCFHBASAZJH-MTDXEUNCSA-N 493.968 6.659 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409302933 HIWILBCJFVHNTB-UHFFFAOYSA-N 472.810 5.526 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c([N+](=O)[O-])c1 409311555 AOBLTXUTWVHGLQ-AWEZNQCLSA-N 487.354 5.250 30 40 JKEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](C2=Cc4ccccc4OC2)CC(=O)O3)C1=O 1081801498 GOCDOPIVFCVBPU-AFEQLLIESA-N 452.462 5.180 30 40 JKEB O=[N+]([O-])c1ccc(-c2nc3ccccn3c2/N=C/c2ccc(I)cc2)cc1 704758 TZNUAUWQHXJHQR-LPYMAVHISA-N 468.254 5.265 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(N(C)C)cc2)cc1OC 1066849 KUJHWQFATXJSRV-WRONEBCDSA-N 469.585 5.749 30 40 JKEB O=C1c2ccc3ccccc3c2CC[C@H]1[C@]1([n+]2ccccc2)CCc2c(ccc3ccccc23)C1=O 1664789 CSGLEMRRRXIZBJ-LXANVCGNSA-N 468.576 6.250 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 2058481 SFQMQPVFPWQVBS-IADCTJSHSA-N 484.640 5.990 30 40 JKEB OC(/C=C/c1ccc(F)cc1)=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1 2249520 PMVANZRLQPLNFV-UMVIXXMZSA-N 489.913 5.916 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1OC 2417148 FAIUOBVNCRJVJW-UUYOSTAYSA-N 481.298 5.302 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccc(C)c1 2449157 SATBJHWMSLTIAU-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2Cl)c1SCc1ccccc1Cl 3052467 OQOHQEKEDCTRRA-NSKAYECMSA-N 488.318 6.229 30 40 JKEB Cc1cccc2oc(-c3cccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)c3)nc12 3115353 KGFVNOWJJDWOSX-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(c3ccc(F)cc3)C1=O)S2 4106359 CBAQAKZWGDMAAC-SMTACHQSSA-N 477.586 6.321 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 6443306 QPQBKTJRVDDERQ-FYSMJZIKSA-N 461.612 5.513 30 40 JKEB CC[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N[C@H](C)c1ccccc1 8416661 GXROUVJVOPFJKS-KUHUBIRLSA-N 475.561 6.449 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O 8451847 IRSNMXQBKBYWLF-VULJWXEZSA-N 493.629 5.087 30 40 JKEB COCCCN1C(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)S/C1=N\c1ccccc1 8722262 XDJZUYHIGZAAEI-AQECZICASA-N 485.030 6.725 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 8740777 APEYTFLSKZQIOY-QFIPXVFZSA-N 490.537 5.252 30 40 JKEB CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C(=O)N2CC)cc1 8834147 ONCNTGJTHHTBLC-LUVPNUEPSA-N 495.670 5.084 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1 8894132 RFYBYLBNQVFSQZ-JOCHJYFZSA-N 492.503 5.756 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8996504 TZSFXIGNBYVABG-HSZRJFAPSA-N 486.549 5.799 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3)sc2c1 9046519 ANCZZQIOCWRCHI-QFIPXVFZSA-N 456.523 5.478 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1 9193081 YDRBRRWVKYDJGY-HSZRJFAPSA-N 495.583 5.033 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 9353914 HDQOKZDAKSJOOZ-DEOSSOPVSA-N 486.911 6.212 30 40 JKEB CC(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc1 9415308 QORXHCRXNCSEOW-QFIPXVFZSA-N 492.044 6.404 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9457398 DCYMZTMCGSQLAV-SSOJOUAXSA-N 473.525 5.170 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9471312 NYOJRZMDBJEYKG-HSZRJFAPSA-N 476.960 5.824 30 40 JKEB CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c2ccccc12 9504837 BQSKTLCOJWIOED-DEOSSOPVSA-N 470.617 5.181 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 9593425 VKUYCQDTHBZYMA-SANMLTNESA-N 485.511 5.293 30 40 JKEB C=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2cc(Br)ccc21 10058826 CBYBMXLKYHOZGT-RUZDIDTESA-N 470.407 5.357 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 12524312 KEHZWXHAWZOJNM-ISJGIBHGSA-N 480.365 5.733 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(Cl)c1 12631726 TYISBNORCPBVGG-BJUXRVGASA-N 480.815 5.391 30 40 JKEB Cc1cc2cc3c(nc2cc1C)S/C(=N/c1cccc(C)c1C)N(Cc1ccc2c(c1)OCO2)C3 12879953 HAKXOVPPHQYMQR-OWWNRXNESA-N 481.621 6.993 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)CCC3)c1 13072391 CXNADEFBXMXGTQ-UHFFFAOYSA-N 466.990 5.462 30 40 JKEB C=CCc1cccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O 13739558 QGLYMDKUNMJFTL-NRFANRHFSA-N 487.499 6.465 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C\c3ccc(OC)c(OC)c3)sc3c2CCCCC3)cc1 15945615 KISKYJCFJVOKCP-YUMHPJSZSA-N 464.587 6.046 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 16575673 YOGOZUKALDOICJ-UXHLAJHPSA-N 474.670 7.380 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1OC 18275824 AAVSBUOOBGXKPG-JMQGSBJISA-N 470.525 5.412 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC 32111793 DJUYTGWKEGMNRP-BOPFTXTBSA-N 493.810 5.328 30 40 JKEB Brc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2nc3ccccc3s2)cc1 41074071 FDBCQSKYHBGIAP-AFUMVMLFSA-N 474.387 6.358 30 40 JKEB CCCCCCCCCCCCCCOC[C@@H](CO)OCCCCCCCCCCCCCC 100034902 IAJHLVPJJCPWLF-WJOKGBTCSA-N 484.850 9.783 30 40 JKEB biogenic CCN1/C(=C2/S/C(=N\c3ccc(C(C)=O)cc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201518 XNBSLTLDMCFHSA-GZCDXWOBSA-N 485.634 6.766 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc2cccc(OC)c2o1 101191487 PFACORFZNUTBQC-UHFFFAOYSA-N 454.939 5.270 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102540866 HOAMPDNUGLTPGQ-OBVHCKHUSA-N 460.511 5.141 30 40 JKEB CCCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 102568331 JKGBGXPZUSKKKL-UHFFFAOYSA-N 489.281 7.404 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C 102733628 AUEQMAWTYIHNAD-NPJIAGGLSA-N 490.987 5.844 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccccc3)ccc2O1 102771416 UADQZKWQXMXLLK-CHDCXXRXSA-N 486.524 5.385 30 40 JKEB COc1ccc(/N=C2\S/C(=C/c3ccc(Cl)cc3)C(=O)N2[C@H]2CCCc3ccccc32)cc1 136569367 QPYWRAJQPTVZRA-DCIROAJBSA-N 475.013 7.030 30 40 JKEB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccc(cc5)[C@@](/C=N/c5ccccc5)(c5ccccc54)[C@@H]3C2=O)c(C)c1 253578417 YHSLTACSRZEZQB-DMWHTLJKSA-N 482.583 6.257 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2cccc(OCc3ccccc3)c2)sc2c1CCCC2 408785200 ZRKNHNMSXFVWOC-UZWMFBFFSA-N 480.633 6.887 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N\c1ccccc1 408905479 AQMZMFOCXUURPX-JRLDGGGSSA-N 494.354 5.019 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Cl)c1OC 408908010 DBCKDFPZUCXWTI-WGARJPEWSA-N 454.979 6.300 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1 408914962 ZYSFABXIUMJTRK-FMCGGJTJSA-N 460.715 6.036 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc2ccccc12 408931207 IMJPVJASMOLKKM-ZCTHSVRISA-N 486.999 6.668 30 40 JKEB COc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 408936332 FPWBJHHDMHPXQL-FLUDHKCKSA-N 459.387 7.035 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)S2)cc1 408953459 PRNLTVINDDVAGT-RCCKNPSSSA-N 452.620 6.278 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)SC1=Nc1ccc(OC)cc1 408962925 WBXCABMJSDKRNG-VRXUDNSFSA-N 492.553 5.212 30 40 JKEB CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@@H]1c1cccc(Cl)c1Cl 408986423 CGHBNGTVKXFMIL-HXUWFJFHSA-N 460.386 5.636 30 40 JKEB Cc1ccc(COc2c(Cl)cc(Cl)cc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 409055939 KFGIJXLQBSMPRD-UHFFFAOYSA-N 496.434 6.924 30 40 JKEB O=C(O)c1cc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)ccc1Cl 409103030 CQQWISQNGJPTTM-OPVMPGTRSA-N 453.760 5.671 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409173692 QHKZPRYSSALQKZ-VXLYETTFSA-N 461.345 5.222 30 40 JKEB Cc1ccc(NC(=O)COc2ccc3ccccc3c2/C=N/c2cc(Cl)ccc2C)cc1Cl 409209583 CPKYRBRNAJWKBD-FJEPWZHXSA-N 477.391 7.532 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1Br 409250005 PGCNRGDWPGEJIW-NFVLHAOASA-N 473.392 5.646 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc12 409285842 XSNRHQQLNHMOFJ-UHFFFAOYSA-N 489.373 5.394 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc(Cl)c1Cl 409408512 YCECZGQJHQLSNI-UHFFFAOYSA-N 487.390 6.660 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1c(OCc2cccc(F)c2)ccc2ccccc12 1531384604 IVLBUEQAOUKJOZ-QXUDOOCXSA-N 499.545 6.817 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OC 1531385235 TVWCKXQEXOSWLV-LGJNPRDNSA-N 498.764 5.379 30 40 JKEB COc1cc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 1005852 CEADTJBUPRZZIG-OYKKKHCWSA-N 456.523 5.695 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2cccs2)cc1C 1450704 OXKFBPSPFIPFEN-JOCHJYFZSA-N 490.606 6.075 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1 2095649 QQRSPEJGVYOZBP-HZPABMAHSA-N 488.609 6.343 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2C)cc1 2167711 YBPPCVPFKWGZEV-FZVXQAMESA-N 497.576 5.548 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCC3 3267038 KOYZKLKDTJWQOB-UHFFFAOYSA-N 466.415 5.170 30 40 JKEB Cc1ccccc1-c1nnc(S)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 3433071 ZSWYGCFPZLMQES-LQKURTRISA-N 494.580 5.048 30 40 JKEB O=C(Cn1cc(/C=N/N(c2ccccc2)c2ccccc2)c2ccccc21)Nc1ccc(F)cc1 4065285 KIMKQOIUSONNHQ-ZCTHSVRISA-N 462.528 6.591 30 40 JKEB C=C1[C@@H](c2ccccc2)C(c2ccccc2)=C(C)C(c2ccccc2)=CN1C(=O)c1ccccc1 5369740 ONAMYLMCVZHZFP-YTTGMZPUSA-N 453.585 7.955 30 40 JKEB COc1ccccc1OCc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 6177513 JKZGPRRTUCMZQV-ISJBWFOZSA-N 465.614 5.057 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(S[C@H](C)C(=O)Nc3ccc(C)cc3)c2C#N)cc1 6246209 SXYWMJXGCLLSID-OAQYLSRUSA-N 493.632 7.032 30 40 JKEB Cc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1C#N 6444085 PJFUSIWZTNQVDA-LJQANCHMSA-N 484.024 7.368 30 40 JKEB Oc1ccccc1-c1nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)cc(-c2ccccc2)n1 8398831 XLVNOPKXWPXOMA-VPUKRXIYSA-N 456.374 5.658 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)CC(=O)OC(C)C)c2C#N)cc1 8451233 PAWVHCUBXUFNBE-UHFFFAOYSA-N 466.584 5.360 30 40 JKEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C#N)c1C 8832882 ZACKDHDMSMNERK-UHFFFAOYSA-N 494.381 5.408 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8894254 XVSCYWGVVYWNQM-HXUWFJFHSA-N 475.482 5.143 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1 9122194 ATHKXCRWLSETKL-NDEPHWFRSA-N 499.607 5.751 30 40 JKEB O=C(/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ncc[nH]1)c1ccccc1 9378399 ZWOVFFRDLKWQJD-AQTBWJFISA-N 464.275 5.764 30 40 JKEB COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1OC 9504964 AJJBNEMSLBQOOG-SANMLTNESA-N 476.573 5.265 30 40 JKEB C=CCn1c(SCc2csc(N(C(C)=O)c3c(C)cc(C)cc3C)n2)nc2ccccc21 11650561 FNZOTPNJTOHRHG-UHFFFAOYSA-N 462.644 6.581 30 40 JKEB Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)c1 13941890 YOAPOTCOWBBICC-PNJMJVHGSA-N 461.562 5.337 30 40 JKEB CCOc1cc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1O 14945054 OHMINKLZHXELRD-NGOKVRLYSA-N 462.549 6.297 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)cc1 15018890 CYHAKHKTSOXPCZ-UHFFFAOYSA-N 451.511 5.283 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N\c1ccc(N2CCOCC2)cc1 16681438 YVCHDNNHVYFMMO-WAMJVRJTSA-N 484.581 5.279 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 17835766 ZCZZUEBNCWYBHG-RGXNXFOYSA-N 480.633 6.887 30 40 JKEB COc1cc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1 18197956 HUPDMEGEXFQICO-AFMDSPMNSA-N 484.581 5.343 30 40 JKEB CCc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)NC(C)=C2C(=O)c2ccccc2)cc1 19921287 NWSIVZRSTZOAEN-DEOSSOPVSA-N 452.583 6.128 30 40 JKEB O=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 22574782 RETBGBJPRNMJKG-CRYYWNKWSA-N 464.956 6.587 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2CC)cc1 97464911 UIZWLHCTYPAEFZ-SFLUQZEPSA-N 465.402 6.415 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1c(Cl)cccc1Cl 100527828 BAJCBAIYHFECQV-LFVJCYFKSA-N 464.765 5.961 30 40 JKEB CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=C/Nc1sc2c(c1C#N)CCC2 101122258 CEMUNRINMLUURC-MDWZMJQESA-N 451.766 5.787 30 40 JKEB C[C@@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)/C=C/c1ccccc1 101163211 DRACRFARLBOXGF-MBYUTZSJSA-N 458.513 6.014 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C 102433136 RKOPEEGQBBTZOJ-NPJIAGGLSA-N 474.532 5.330 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102541783 KITBKYIPNOKTST-YREDKMEYSA-N 497.591 5.811 30 40 JKEB N#CC(C#N)=c1cc2c(c3ccccc13)=N[C@@]13CCCC[C@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23 102673733 SOSSTXKLKWXPIT-LMGJUQTBSA-N 490.610 6.202 30 40 JKEB CCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530265 KRYDCWBOWXOMAE-SNAWJCMRSA-N 488.181 7.352 30 40 JKEB CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4c(O)ccc5cc([N+](=O)[O-])ccc45)ccc3o2)cc1 103793305 UJCSCUYIBAPXTG-MUFRIFMGSA-N 465.509 7.310 30 40 JKEB CCCCCCCCCCC[N+](C)([O-])CCCCCC[N+](C)([O-])CCCCCCCCCCC 104199052 LFLIAVQNESDQFD-UHFFFAOYSA-N 484.854 9.497 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N 106717306 QUJKCWRFCSFCMQ-ODLFYWEKSA-N 463.342 5.531 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 107646349 JJLMTHIRKXQCMJ-VYYCAZPPSA-N 497.935 5.524 30 40 JKEB C[C@H]1CCc2c(C#N)c(C(C#N)(C#N)CC(=O)c3ccc(Cl)cc3)nc(-c3ccccc3)c2C1 170622733 ACNWMHSBUGYFDH-SFHVURJKSA-N 464.956 5.956 30 40 JKEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Cl)Nc1ccccc1Cl 408575985 PMNRESLOTOOTAV-UHFFFAOYSA-N 452.293 5.474 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc2ccccc2c1 408593100 PCBHQYKDRJXOQD-OGLMXYFKSA-N 456.498 6.276 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)cc1 408732608 SLNLOJOVSUGMCO-ZBJSNUHESA-N 453.585 8.324 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@H]12 408760211 UPLBJFDHWSNRKY-AXLDUSBXSA-N 455.513 5.103 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(Br)c(Cl)c3)NC2=O)cc(OCC)c1O 408859479 XEZSKLAOERRGDO-ZDLGFXPLSA-N 493.810 5.827 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OC(=O)c1cccc2ccccc12 408887983 VXKGCMPOPARRJN-UQQQWYQISA-N 480.545 5.959 30 40 JKEB CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 408896869 LMZZGZHMHQVXNM-UHFFFAOYSA-N 486.450 6.163 30 40 JKEB CC(C)Oc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(OC(C)C)c1 408912093 KYVNAROZSMIJPE-STBIYBPSSA-N 476.642 7.204 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)c(C)c1 408912927 IIZAGCDJEJUGKT-FDAWAROLSA-N 453.582 7.260 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(OCC)c1OCc1ccccc1C#N 409008066 VOZQQESBPSSTAT-HMAPJEAMSA-N 464.612 5.486 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3ccc(OS(=O)(=O)c4ccc(F)cc4)cc3)n2)cc1 409011791 IOTBGZQSOINZOP-AFUMVMLFSA-N 467.547 5.471 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccccc1Cl 409065352 KVHPEVXVUQSUPO-XODNFHPESA-N 493.869 6.691 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=N\c3ccc(I)cc3C)c2C)cc1 409188428 ZCQAHLQJDLWTFQ-OYKKKHCWSA-N 458.343 6.156 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cc(OC)c1OCc1ccccc1 409201627 NDZWDRDAOAXWMQ-KQWNVCNZSA-N 495.597 5.382 30 40 JKEB Cc1cccc(NC(=O)COc2c(Cl)cc(/C=N/c3cccc(Cl)c3C)cc2Cl)c1 409202864 STGCQMXPBJAVPW-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(OC)c1OCc1ccccc1 409210466 IWPSCIROEGUSJQ-UCQKPKSFSA-N 495.597 5.238 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1C 409210676 LYUVSVLGRLZIQP-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1 409223521 ZVSYLDOXTFHAOP-LPYMAVHISA-N 496.394 7.027 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 409227194 UCCFDTXHASCJAP-LGJNPRDNSA-N 488.327 6.068 30 40 JKEB Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1[C@@H](C)C(=O)O 409276685 VASJFTVYDQXPBU-HNNXBMFYSA-N 495.377 5.073 30 40 JKEB Cc1c(C(=O)O)cccc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C 409405228 NPOHYLBCKBSVHD-UHFFFAOYSA-N 476.536 5.360 30 40 JKEB COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C(C)C)cc2)C4=O)ccc1O 524731673 GYRUDOPPPUKFDG-AYUJEJKZSA-N 456.494 5.581 30 40 JKEB biogenic COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1 1010133 PEJRKLKMALZECN-UHFFFAOYSA-N 487.459 5.107 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(C)cc2)cc1 1409566 DOOHCHITPZTKBT-KPURRNSFSA-N 452.554 5.924 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2sc3c(c2c1=O)CCCC3 2371634 XDRHKRKVVWYIEX-UHFFFAOYSA-N 474.051 5.524 30 40 JKEB CCc1ccc(/C=C2/SC(=S)N(CC/C(O)=N/c3nnc(CC(C)C)s3)C2=O)cc1 2951531 MOXXFOGXQUZDPY-FOWTUZBSSA-N 460.650 5.179 30 40 JKEB Clc1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Cl)c(Cl)c5)o4)ccc3o2)cc1 3144710 ZKTLKPGKCJXXDK-XODNFHPESA-N 467.739 8.466 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4061924 PNOPOUOJQRBBES-MHZLTWQESA-N 473.613 6.213 30 40 JKEB C/C(=N\[C@H](C)C1C2CC3CC(C2)CC1C3)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 4641147 CTFWGCMFFHJCJJ-FNVCDQHYSA-N 488.579 6.064 30 40 JKEB COCc1cc(C)nc(N/N=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c1C#N 4779916 MZEMBXZPYLNAFH-CCVNUDIWSA-N 468.517 5.074 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 6473931 YQDKGDBGLROBBO-ACSYHNTCSA-N 484.527 5.591 30 40 JKEB COc1ccccc1N1C2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccc2)C2=C1c1ccccc1C2=O 8781189 YZAZIUIKCIOBJV-AREMUKBSSA-N 461.561 6.550 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)cc1 9462722 LNMJFKUBZRDNKJ-MHZLTWQESA-N 485.580 5.497 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc1 9805251 VZIKJQHLGLWLLB-JQJBXXCASA-N 486.615 7.554 30 40 JKEB COC(=O)c1c(/N=C/c2cc(/N=N/c3ccc(C)c(C)c3)ccc2O)sc2c1CC[C@@H](C)C2 9934833 GJNWAOYHRRJALR-OSGRNGKRSA-N 461.587 7.148 30 40 JKEB S=C(NCCc1ccccc1)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12622538 OBHYTJNVOOLMBH-RUMWWMSVSA-N 495.648 5.885 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(C(C)(C)C)cc1 13146330 KWNLSLLGQHAUGZ-CBKZDSQWSA-N 478.706 5.994 30 40 JKEB Oc1c(/C=N/Nc2nc3ccccc3s2)c(C(F)(F)F)nn1-c1nc2ccccc2s1 13536598 SXZIARVIDUHBSX-NUGSKGIGSA-N 460.466 5.262 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccc3ccccc23)nc1Sc1ccc([N+](=O)[O-])cc1C=O 13574519 LAHJNWYLMMHIAW-UHFFFAOYSA-N 487.540 7.312 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1OC 14397731 WNLGYXAKZHEKFQ-UHFFFAOYSA-N 456.951 5.130 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2ccccc21 14408529 BYOZHOSUBHAEAM-HNSNBQBZSA-N 487.559 7.062 30 40 JKEB Cc1ccc(-c2cs/c(=N\N=C3\CSC(=O)N3Cc3ccccc3)n2-c2cccc(C)c2)cc1 17140963 JETWADCDQNZJRZ-RZEXXKRKSA-N 484.650 6.406 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(OC(=O)c2ccc(Cl)cc2)c1 18122898 ORETTWFQGICBOB-SANMLTNESA-N 472.972 6.781 30 40 JKEB COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21 35369289 DXHXFEBAQWQEFP-RBOWJBJUSA-N 483.955 5.155 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc(Br)c(O)c(Br)c1 35376710 DOFYPIAUJQHJJL-IBGZPJMESA-N 492.211 6.139 30 40 JKEB CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2cc(C)c(Cl)c(C)c2)o1 36611510 CEAWMTNMHMQVQX-PGGKNCGUSA-N 458.893 5.733 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C(=O)N=C2O)ccc1O 59105072 KSHABROFBLPGDZ-AFUMVMLFSA-N 482.580 6.095 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)ccc1O 59639113 WPTDLBJBZSLFCQ-WGOQTCKBSA-N 453.458 5.165 30 40 JKEB CC(C)c1nc(C(C#N)(C#N)CC(=O)c2ccc(Br)cc2)c(C#N)c2c1CCCC2 95117600 CUDXEUWJUNRCKR-UHFFFAOYSA-N 461.363 5.276 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O 97965060 JJTIUVYKYPIORY-HEQHKCQXSA-N 455.023 6.238 30 40 JKEB O=C(/C=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 100474437 DSRMECWVCFYHGD-CMDGGOBGSA-N 477.731 6.943 30 40 JKEB CCCCCCCCCCOc1ccc(/C(=N/OC(C)=O)c2ccccc2)c(OC(C)=O)c1 100981566 BGDZZPFCTFPGRH-BYYHNAKLSA-N 453.579 6.447 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)O)C2=O)cc1OCC 101015172 CCYYHYINUNJGDC-IGUVXGONSA-N 493.691 6.278 30 40 JKEB Cc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Br)cc(Br)c1O 101055224 LBLMJIVKSHSZGL-BHGWPJFGSA-N 486.163 6.784 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 102527427 BRXPEFJKXVSMBN-HOGKFDNTSA-N 474.969 6.193 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1 102529399 GMWDDDSIYRNFRV-ASBZNUFUSA-N 464.543 5.740 30 40 JKEB CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O 104140539 LZGNBERXZCNEJB-UHFFFAOYSA-N 485.756 7.209 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 223527220 AUCUNNOTZMTOHA-UHFFFAOYSA-N 464.587 5.087 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253498752 PNDHMMQVMNVWPV-YHNZLWFKSA-N 484.765 7.568 30 40 JKEB biogenic COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(C)cc1 408749832 JGHQNIVYOCJARJ-MYKKPKGFSA-N 471.311 5.094 30 40 JKEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc(Cl)c1OCc1ccc(Cl)cc1 408826921 UFLYNZQRCUPBRM-UHFFFAOYSA-N 476.363 6.764 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408863917 RSSMUUROBWODQV-AUWTUICZSA-N 456.611 7.031 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1OCc1cccc(Cl)c1 408894706 KTNPFBCIZPXXRF-STZFKDTASA-N 450.947 5.819 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc(Br)c1O 408906157 HWFVIFIYHKWWMP-QPVYCHHJSA-N 495.398 5.968 30 40 JKEB O=C1/C(=C\c2ccc(Br)cc2)S/C(=N\c2ccccc2)N1CCc1ccccc1 408906802 KPBHCBWFAVJLOF-GVPYCIPCSA-N 463.400 6.296 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408950548 GJAPGCBJJRQWIY-UDWIEESQSA-N 489.391 5.313 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cc(C(=O)OC)ccc4C)o3)S2)cc1 408955734 YVHUNCUQYNKDIT-HYARGMPZSA-N 462.527 5.332 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OC(=O)c1ccccc1 409023091 IXJXHBSOGUCLNM-AFUMVMLFSA-N 474.498 5.392 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O 409050795 ZUXVZRCLMRWYEW-RGVLZGJSSA-N 472.360 5.015 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OCC 409080488 DTKDRVZYEVHHPZ-PYWPZVNCSA-N 455.023 6.585 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1 409099678 RYMUDRSKDIBIMB-LUOAPIJWSA-N 484.261 6.945 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OC(C)C 409107211 QBMCOZHZXAKNOX-YSURURNPSA-N 490.276 6.008 30 40 JKEB Clc1cccc(COc2ccc3ccccc3c2/C=N/c2ccc(Oc3ccccc3)cc2)c1 409199036 AUGFGSMOOVKORX-UZWMFBFFSA-N 463.964 8.615 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc2ccccc12 409216591 JQADOKWHXSNSRT-FMFFXOCNSA-N 493.990 8.624 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1C 409257973 VPJOPOKMFATRLB-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB COC(=O)c1ccc(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)cc1 409276157 OHOOXZPGNXDDPI-UHFFFAOYSA-N 455.514 5.373 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(-c2cccc(Cl)c2)o1 409295141 CWQJIFNMBXIPKJ-UHFFFAOYSA-N 465.896 6.605 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409295513 FMXMZERPDUCXSA-UHFFFAOYSA-N 474.314 5.463 30 40 JKEB CC(C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409299137 YRVMEDYDSZNZIQ-UHFFFAOYSA-N 468.469 5.387 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C)c2ccccc12 1531347272 XEGYGHORRZONRZ-AZRQGOPLSA-N 451.368 5.355 30 40 JKEB CC(=O)Nc1ccc(/N=C/C2=C(c3cccs3)Oc3ccccc3[C@@H]2c2ccc(C)cc2)cc1 971277 BWVFFDWWPQUMQT-CFRACYSYSA-N 464.590 7.353 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1 1450448 BUZJUIODRPQNBF-NRFANRHFSA-N 452.894 5.207 30 40 JKEB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 2657087 KHVYWLXABYHJDC-UHFFFAOYSA-N 477.640 5.624 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 3013346 GSKPDUDWHLYZCI-HSZRJFAPSA-N 470.396 6.341 30 40 JKEB O=C(Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)Nc1cccc2ccccc12 3080509 YRBXQKZXGXWFCB-UHFFFAOYSA-N 492.366 7.034 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3nc(-c4ccc5ccccc5c4)oc3c2)c1O 3102983 WFLIGSVINNPZAI-LGJNPRDNSA-N 488.297 6.775 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)cc3)S2)cc1C 4460711 FIZUOFSUMOKTTJ-OEAKJJBVSA-N 458.539 5.472 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc5ccccc45)c(OC)c3)S2)cc1 4471258 FBPSSDGOXKLSGU-WPWMEQJKSA-N 496.588 6.328 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)c2C#N)cc1 6443373 RQYGRLDNRMHPHR-NRFANRHFSA-N 493.632 7.032 30 40 JKEB Cc1cc(-c2ccsc2)c(C#N)c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)n1 8450997 LNDQEDFUTAAFCF-ASXFNGKXSA-N 451.661 5.803 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 8740776 APEYTFLSKZQIOY-JOCHJYFZSA-N 490.537 5.252 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1-c1ccc(Oc2ccc(Cl)c(F)c2)cc1 8885121 JSTOJODIEBJOIO-UHFFFAOYSA-N 468.837 7.891 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9313141 ORCACIHSOQZJSY-PIIWDFAUSA-N 497.591 5.967 30 40 JKEB CCc1cc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n2c(nc3ccccc32)c1C#N 9468535 UYSAWGFFWAIGHO-UHFFFAOYSA-N 456.487 5.172 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCCCC2)cc1 9483194 GSWNHSNCGUYRLF-MUUNZHRXSA-N 457.618 5.624 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OCc3ccc(F)cc3Cl)ccc21 9530894 CHMNMHQUMWPFBW-HOEBFWFUSA-N 473.283 6.194 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193864 DXWQUVHVGWPINZ-NOZRDPDXSA-N 451.353 6.801 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 14152794 GDDPERUXCVXTBL-UHFFFAOYSA-N 483.302 6.072 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(OC)cc2)c(C)c1 16729366 PRDNTGMQEJQVBM-SANMLTNESA-N 494.632 5.103 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@H]2c2ccc(C)cc2)c(C)c1 16729638 XGWMCSKCVLUPQX-MHZLTWQESA-N 469.581 6.179 30 40 JKEB CCN(CC)c1ccc(/N=C2\C=C(C(=O)Nc3cccc(Cl)c3)C(=O)c3ccccc32)c(C)c1 18193529 LVBGRYSAGJTVKT-GKPLWNPISA-N 471.988 6.377 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(O)c1 19923341 DGBRVNRRAZLTCI-AREMUKBSSA-N 478.633 5.571 30 40 JKEB C=CCc1ccccc1OCCn1cccc1/C=C1\C(=O)N(c2ccc(C)c(Cl)c2)C(=O)N=C1O 33330951 PGZOOXYJTQXUQN-JWGURIENSA-N 489.959 5.764 30 40 JKEB CC[C@@H](C)Sc1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C(F)(F)F)c1 58157630 RWJAISWKAIIUJC-OAHLLOKOSA-N 462.541 5.718 30 40 JKEB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1cccn1-c1ccc(Br)cc1 59248554 LWAXSTTUAKLPBD-WQRHYEAKSA-N 493.213 6.438 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc(OCC)c1O 59679131 VUHVXXDGNCJYDM-CFFWXSDVSA-N 470.594 6.324 30 40 JKEB OC(CC(CC(O)(C(F)(F)F)C(F)(F)F)=NCc1ccccc1)(C(F)(F)F)C(F)(F)F 95698071 YNJNIMFIEZUKSP-UHFFFAOYSA-N 479.261 5.119 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 100402459 JSYRETFIPQYAIP-DUPRQXJUSA-N 485.008 7.273 30 40 JKEB CCCCCCCCCC[C@@H](CSCCCCCC)OCCOCCSCCCCCC 100923912 ZRQAJENJYABXND-NDEPHWFRSA-N 490.904 9.546 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 102643691 UEIAWULNEOUWDL-HALAOQOWSA-N 494.374 5.939 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102715748 WNZUGVUGYNGZHP-ZHHPLPSFSA-N 472.566 6.201 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc(Cl)c3)sc2c1 102874499 CUVCVVCFKLUJOS-NHFXJNLRSA-N 480.929 5.568 30 40 JKEB FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1cccc(Br)c1 103550891 WESYESMJBKPZKF-UHFFFAOYSA-N 487.078 6.270 30 40 JKEB O=C(O)c1ccc(/N=C2\S[C@H](Cc3ccccc3Cl)C(=O)N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107624021 AALNWYQLZKPQCJ-ILNHIBQXSA-N 454.979 5.401 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)/C(=C\c5ccc(Br)cc5)C[C@@]43C)[C@@H]1CC[C@@H]2O 118917031 QMMSIRATOMZWML-MDRVWBDOSA-N 457.452 6.415 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)SC1=Nc1ccccc1 260573668 ZJCCOXNFZJYKBE-NNRMMRJXSA-N 463.647 6.049 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 408529458 IDVCOVYYHBLEOE-FFKKSUQSSA-N 462.574 7.213 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccc(C)cc1 408592752 NSIXVMDGWWHLIY-MZJWZYIUSA-N 465.347 5.768 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 408603916 GKTRCVDOKRBBPW-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1 408667918 UFGGJMHRBLUSHA-UHFFFAOYSA-N 487.040 6.995 30 40 JKEB N#Cc1ccccc1COc1cccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c1 408797105 GCWFUXAXXMKVAP-MZFJOGFUSA-N 497.664 6.891 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\S[C](Nc2ccc(Cl)cc2C)NC1=O 408812457 NDTCBKSTAAKLQF-UHFFFAOYSA-N 464.792 5.739 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccccc4)c3C)sc3c2CCCC3)cc1 408858421 SAMGSUHOZAGYIA-UXHLAJHPSA-N 467.638 7.346 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N\c1ccccc1 408864110 SHJVFNLTKVZEPP-XSQQKSBCSA-N 471.420 6.337 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)c2ccccc12 408881264 IRFSZJRHZMUTFC-WAMJVRJTSA-N 460.574 6.924 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc(OC)c1OC 408909653 HPTWIJREOYVSON-DHSPWRDASA-N 474.582 6.078 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc1)N2 408939212 LWBBRFWKALUSGD-RGIXLGMGSA-N 470.616 8.151 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)cc1 408951288 IOGPPEJLUHGXQQ-OMSSWJLUSA-N 468.376 5.482 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c1C 408962222 XLAIVPXOSHFDQD-AECUVNSDSA-N 499.680 6.748 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OCC 408963151 XKWJNQNHDWUGCE-XSFVSMFZSA-N 487.408 6.024 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3ccc(C(=O)O)cc3)sc3c2CCCCCC3)c1 409017574 SGVXSCVLRNKNAG-LQKURTRISA-N 460.599 6.725 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409022479 PWZYUMHHPZORHE-HYARGMPZSA-N 455.551 5.977 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1cccc(Cl)c1 409072276 USKPBKVZYRRVOA-YZSQISJMSA-N 486.999 6.852 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OC)c1OCc1ccc(F)cc1 409118058 PWNRNLQAEZTIHX-UHFFFAOYSA-N 469.556 7.546 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC(=Nc2ccccc2)N1Cc1ccccc1 409128056 IIPRRZXPPQYNKT-HHDGGSFGSA-N 473.573 5.467 30 40 JKEB Cc1ccccc1/N=C/c1c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc2ccccc12 409201329 LOPNFJSBFRCXTI-WKULSOCRSA-N 450.416 7.618 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1OCC(=O)Nc1ccccc1 409211251 MTPGEOFAMROBOT-DHRITJCHSA-N 457.755 6.179 30 40 JKEB CCc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 409213407 UJNDHARQHZNUCD-AFUMVMLFSA-N 473.208 7.104 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409214924 YPAPRNYUOUKBBT-OEAKJJBVSA-N 460.349 5.284 30 40 JKEB O=S(=O)(Oc1c(Br)cc(/C=N/c2ccccc2)cc1Br)c1ccccc1 409218601 WCCVLBXWNKPQSI-LPYMAVHISA-N 495.192 5.730 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N/c1ccc(OC)cc1 409240653 LQERXXOFYQWHRB-TWDJDDHFSA-N 497.414 6.650 30 40 JKEB COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1C 409281774 LTIMSMKZNVYSOU-UHFFFAOYSA-N 455.558 5.703 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409290865 VIKWCKAZGGJWLZ-KRWDZBQOSA-N 482.496 5.777 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c(Cl)c1 409301480 CLUCPOGNAJJDCK-UHFFFAOYSA-N 483.193 5.698 30 40 JKEB C#CCOc1c(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)cc1OC 409359436 OIKADVLFAYFVJM-YVLHZVERSA-N 478.751 5.364 30 40 JKEB CC[C@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083806415 WBHGPLKEPMQHHS-YFKPBYRVSA-N 488.206 6.514 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 781296 MZSDNCZKASVHGO-KSFYIVLOSA-N 475.532 6.080 30 40 JKEB Cc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 887844 PBHYNILNHXEQEU-UHFFFAOYSA-N 469.570 5.066 30 40 JKEB COc1c(OC(C)=O)ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1[N+](=O)[O-] 1060315 MCIXCIVPITVHIQ-RUZDIDTESA-N 486.524 5.991 30 40 JKEB O=C1C(Cl)=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc21 1573832 LTXPJUHAUKZMOA-UHFFFAOYSA-N 453.910 5.953 30 40 JKEB in-vitro C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nc2sc3c(c2c1=O)CCCC3 2220036 MIWIUIMTIPXIFA-UHFFFAOYSA-N 482.675 5.100 30 40 JKEB C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)C[C@](C)(CC)OC3 2244531 GDPDXOPKXUXYRH-QFIPXVFZSA-N 486.692 5.468 30 40 JKEB Cc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@@H]3c3ccc(F)cc3)N2)cc1 2256624 LMIRQZKDMNCCOV-JOCHJYFZSA-N 459.912 5.420 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 2447222 YIFPBXUBCFDGQZ-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 2759085 HFASIHFORJAONM-VWLOTQADSA-N 481.976 5.459 30 40 JKEB C=CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nnc1-c1ccccc1 2784529 QSDCXCLVARZYIX-UHFFFAOYSA-N 470.985 6.444 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c2C#N)C1 3621110 DKDUGIGDDYEKFP-AWEZNQCLSA-N 486.018 5.451 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 3772460 DKWYRTKFVLCLQK-HHHXNRCGSA-N 462.590 6.037 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C(C)=O)c3)N(C3CCCCC3)C1=O)S2 4109240 JDQWHKSITBXRAX-SCMILFJUSA-N 493.654 6.205 30 40 JKEB C=CCc1ccccc1OCCOc1ccccc1/C=C1/C(=N)N2N=C(C(C)C)SC2=NC1=O 8453049 LZVUHAPCUKUDOZ-LSTNBMAPSA-N 474.586 5.148 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccco3)sc2c1 8738708 UOMSWLZAIKYYLV-NRFANRHFSA-N 460.511 5.243 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 8817516 BCBJAUNQTNSUMP-IBGZPJMESA-N 489.380 5.858 30 40 JKEB CCOC(=O)c1sc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)c(C#N)c1C 8901325 SDWBCLOTBQTMFK-UHFFFAOYSA-N 475.781 5.699 30 40 JKEB COc1c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc2ccccc2c1Br 8901353 VBFMBADAOFLNKH-HNNXBMFYSA-N 497.458 6.947 30 40 JKEB COc1ccc(Br)cc1[C@@H]1Sc2ccccc2NC2=C1C(=O)c1ccccc12 10059697 UDIWVHKYKAWMQU-QHCPKHFHSA-N 450.357 6.324 30 40 JKEB Cc1nc(C2=C(N)N(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@H]43)CC2=O)sc1C 12297137 ULCIZPKXBYEOTI-RVVSJWLRSA-N 477.718 6.106 30 40 JKEB biogenic Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N\Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)o1 12445232 ZTNSQMMPGBTJIF-ZMFRSBBQSA-N 490.499 5.051 30 40 JKEB O=c1c2c3c(sc2nc(SC/C(=N/O)c2ccc(Cl)cc2)n1Cc1ccccc1)CCCC3 12574787 QYBBPMNWJWQOEN-RRAHZORUSA-N 496.057 6.009 30 40 JKEB N#Cc1c(SCC(=O)Nc2cccc(Cl)c2)nc(-c2cccc(Cl)c2)c2c1CCCC2 13129899 JVTKSDKUPPOHAA-UHFFFAOYSA-N 468.409 6.537 30 40 JKEB C=CCn1c(C)cc(C(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c1C 13527227 PAPSTZPWDLUBRU-UHFFFAOYSA-N 468.384 6.409 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2cccs2)c1 13570690 QSPGSSOYGRWJRI-OAQYLSRUSA-N 476.579 5.766 30 40 JKEB Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 14087592 PYTHBOXFQWJCMF-INIZCTEOSA-N 495.674 5.209 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc(Cl)c1OCc1ccccc1 15009336 JMHYWSPRCOLFBM-HYARGMPZSA-N 499.419 6.863 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(OC)cc4)nn13)CCCC2 15304602 IVUFKZIIGHQMJH-UHFFFAOYSA-N 460.578 5.405 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccccc1 17167429 HWRQWEGHSACCSY-CRUFNBOHSA-N 461.381 5.480 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 20230136 CCGDWJFIBUKTKJ-SANMLTNESA-N 488.584 5.087 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2C)cc1 21722886 PSTYGNJMEYYHTE-MUUNZHRXSA-N 481.596 6.852 30 40 JKEB O=c1[nH]c2ccccc2c2c1[C@@H](c1ccc(Cl)cc1)N/C(=N\c1nc3ccccc3s1)N2 22564744 GFZPXETWPHOBQO-HXUWFJFHSA-N 457.946 5.583 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3cc(OCc4ccc(Br)cc4)ccc3C1=O)cn2C 28182574 LTWZUKPURRJKKG-GATIEOLUSA-N 490.353 6.145 30 40 JKEB COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 33909061 LHAFJPYJKZCATN-YVADOFBFSA-N 465.372 6.266 30 40 JKEB N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 40146410 ZCQMPQRQJMHFOI-UHFFFAOYSA-N 466.438 5.295 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1)NC[C@@H]1CCCO1 59474849 NSINNWUQTQRKCG-ZFVWIKOCSA-N 480.442 5.741 30 40 JKEB C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1OC 96221840 LYUIAMVMYYRAIT-OAQYLSRUSA-N 484.504 5.570 30 40 JKEB biogenic CCCCCCCN1C(=O)/C(=C/c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S 97946613 CTWJJIUAMIXNSY-JZJYNLBNSA-N 484.691 5.611 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc1OC 101014973 ORKOCJWKQFMWQK-HSAJUBDLSA-N 493.691 6.133 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101025337 RLCGFGLESMXZQU-NLDZOOGBSA-N 498.623 6.477 30 40 JKEB CCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2/c1=N/c1ccc(Br)cc1 102500584 LAOWQTXIGAVFTC-SLEBQGDGSA-N 477.362 5.091 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1 102957347 CEFBMTDHTHQNHW-STBIYBPSSA-N 463.493 5.573 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@@]21C 118927744 NKKMYYCCSWYINI-NYDRKQCSSA-N 464.734 8.963 30 40 JKEB C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@]4(C)[C@@H](CC[C@H]5[C@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]54C)[C@@H]3[C@@H]12 118936636 YCZVTFNLKYNKPH-OJRKCNOPSA-N 452.679 6.748 30 40 JKEB C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O 165833463 FZEXGDDBXLBRTD-KREKAJOKSA-N 490.725 5.082 30 40 JKEB CC(=O)OCCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 256881606 ROPYWXVRNREIQD-UHFFFAOYSA-N 450.282 5.600 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)SC1=S 408574698 MIBNFNFGFCXBJK-ODLFYWEKSA-N 458.992 5.053 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1ccc(OCc2ccccc2)cc1 408741071 JXUWWTIDXQHKQI-BKUYFWCQSA-N 465.372 5.920 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)S2)cc1 408752818 CMSWSSDIFPFNLP-ODLFYWEKSA-N 455.879 5.408 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OCc4cccc5ccccc45)c3)S2)cc1 408766133 PENXYMHACPBGEU-ONUIUJJFSA-N 466.562 6.319 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1cccc([N+](=O)[O-])c1 408784437 SONRESRZUUPIRP-UXHLAJHPSA-N 453.586 7.221 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c(F)cccc3Cl)C(=O)N2CCc2ccccc2)cc1 408913865 RWTVGWQSVFPAGM-RRSDJOIDSA-N 450.966 6.634 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)S2)cc1 408961874 PATAEFBWWVTHNY-CIAFOILYSA-N 499.470 6.606 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc(Cl)ccc1OCc1ccccc1 408974495 AOSYPOXRCJUKLJ-WJOKGBTCSA-N 494.034 8.382 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 409045217 FRXSKWXLHNNRIB-OVCLIPMQSA-N 465.720 5.186 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C1=O 409104623 KGXVUAYQBXIBMR-FYJGNVAPSA-N 470.377 6.948 30 40 JKEB C=CCOc1ccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1OC 409175750 BTCSEMLISAKPIJ-WJOKGBTCSA-N 490.603 6.934 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCc1ccccc1 409210859 LGECKYBKVTWPMR-AFUMVMLFSA-N 471.338 6.246 30 40 JKEB FC(F)(F)c1ccccc1-c1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)o1 409217919 RQOPWGKTTUIXJO-MUFRIFMGSA-N 493.493 5.362 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409288199 DSCHSCBZDFZSEH-KRWDZBQOSA-N 465.475 6.142 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccc(C#N)cc4)o3)cc12 409297678 UWMDVZFGQDPWGE-UHFFFAOYSA-N 486.487 5.832 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(OCC(=O)O)cc3)c(C#N)c2-c2ccc(C)cc2)cc1 409356469 GXSSANQUBUQOTI-OKCVXOCRSA-N 450.494 6.316 30 40 JKEB Cc1ccccc1NC(=O)COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409402977 JZPZVSIKXJJDAR-UHFFFAOYSA-N 488.547 5.272 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2scc(-c3ccccc3)c2c1=O 632014 NJEVKDYNWYWHOG-UHFFFAOYSA-N 490.610 5.000 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1439752 KMOCPHLVDWMVCR-HRFSGMKKSA-N 487.596 6.035 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1 1451993 QGCCUYRCBAQVSE-OAQYLSRUSA-N 478.957 6.196 30 40 JKEB COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 1456577 LYYKDMOZZHNVBS-GKVSMKOHSA-N 479.598 5.310 30 40 JKEB COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1 2071595 YYWIWSPRKPTLJB-WYMPLXKRSA-N 466.291 6.233 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 2151325 BJIACNIQSBZMOE-VWLOTQADSA-N 468.984 6.313 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccs5)nc4c32)cc1 2418119 MNUXYGRNEVUYMT-IBGZPJMESA-N 458.543 5.029 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 2438038 CJNDVECFLRJXIO-UHFFFAOYSA-N 481.394 6.046 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(C)cc1 2445893 GNWYWXMQPXSNLC-UHFFFAOYSA-N 466.916 5.843 30 40 JKEB C[C@@](C#N)(NC(=O)CSc1cc(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1)C1CC1 3446765 ZDXBKQSCGDRXKL-DEOSSOPVSA-N 498.530 5.406 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2C2CCCCC2)cc1 4081443 DFYVABBTTRCZDK-SLJQUXCSSA-N 481.643 6.011 30 40 JKEB O=C1N/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)S[C@H]1Cc1ccc(Cl)cc1 6147864 NZCBTSSIBBQHIC-OGBFJMLUSA-N 488.794 5.527 30 40 JKEB Cc1noc2c1[C@@H](c1cc(Br)ccc1F)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 8990761 MBMQEHIRVLTMFB-YEJXKQKISA-N 469.310 5.548 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Cl)c2)cc1Cl 9068181 BYFAEUWPZNXETO-LJQANCHMSA-N 489.380 5.858 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 9113857 MJENGQYZNZWHAK-QJOMJCCJSA-N 457.551 5.809 30 40 JKEB Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1 9264255 AEBPDMZUWJGIMR-YUDQIZAISA-N 474.560 6.802 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccccc1 9720660 QEBLQUCFTACCKW-YVADOFBFSA-N 483.387 5.960 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(Br)c3)S2)cc1 12413229 OPBZTNRQBVKQNJ-SXGWCWSVSA-N 495.782 5.020 30 40 JKEB Cc1cc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n2c(nc3ccccc32)c1C#N 12546444 PUAIQCBTXGDPGL-UHFFFAOYSA-N 460.647 6.254 30 40 JKEB C=CCN(C(=O)CSC(=S)OCC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 12658744 AJOJZDYZLCPGRR-UHFFFAOYSA-N 460.690 6.431 30 40 JKEB O=C1/C(=N\Nc2ccc(Cl)cc2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 13573858 GLJYVQBBMRROFQ-SLMZUGIISA-N 457.946 5.683 30 40 JKEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccccc1F 14944729 LHCVEHSMDAJVFR-GOHWNWGWSA-N 489.568 5.598 30 40 JKEB CSc1nc(NS(=O)(=O)c2ccc(C)cc2)c(C#N)c(-c2ccccc2)c1Br 16310416 XSJXAVPOIJEDIE-UHFFFAOYSA-N 474.405 5.214 30 40 JKEB biogenic CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16731169 UQOTXSMSLBTWHE-VWLOTQADSA-N 490.531 5.187 30 40 JKEB CCOC(=O)C(C(=O)OCC)=C1SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1 18255992 DSIXTMBNWMGAHV-STJQTKKMSA-N 499.592 6.038 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(Cl)cc1Cl 20195830 KKBNGAHRGJBTNW-WKULSOCRSA-N 489.399 6.112 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cn(CC)c3ccc(OC)cc13)C2=O 28182818 PHRADTFBOXLGHS-YUMHPJSZSA-N 476.617 6.394 30 40 JKEB O=C(c1ccccc1)c1cc(Cl)ccc1/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21 35394920 RZLQBVZMIYBCHG-BXVZCJGGSA-N 450.925 6.239 30 40 JKEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc4ccccc4c3)C(=O)N2Cc2ccccc2)cc1 96400500 IESWNXKWRFKWLD-RYRBQSRMSA-N 495.604 6.009 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N/c1ccccc1 96610625 YKFGKWZSXYOQNT-MDJVAVCCSA-N 480.973 6.702 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)S/C1=N/c1ccc(N(C)C)cc1 97464833 UEUVGOVWCSBCTJ-QPEGHUKDSA-N 464.418 6.025 30 40 JKEB CCCC/N=C(\c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccccc1 97960657 KIYQICFTZOXCPQ-RMLRFSFXSA-N 471.626 6.641 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c(C)n1-c1ccc(F)cc1 100116472 FRKCRWDCYHKFPI-KCSSXMTESA-N 485.628 6.854 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1 101101291 PLJXDVLZHGGUOP-NHFXJNLRSA-N 483.749 5.119 30 40 JKEB O=C(/N=C1\c2ccccc2CN1c1cccc(C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1 102014830 YTFXCXOKEQPTLM-HMZBKAONSA-N 472.466 7.105 30 40 JKEB CC(C)/C(Cl)=N/OC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F 102099780 DRDBIPOVQDPOHD-LGUSAWBASA-N 473.723 5.873 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102520702 DPXDUSTZJSXYIE-ZLYDLHQSSA-N 467.565 5.237 30 40 JKEB O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccccc1 102872764 GFFIZMQBDHMOFF-NHFXJNLRSA-N 458.728 6.273 30 40 JKEB CCOCCC/N=C1/SC[C@@H](CC)N1C(=O)c1cc(-c2cccs2)nc2ccccc12 105816585 PBHXGFLCXBFITJ-OIUDPUMTSA-N 453.633 5.714 30 40 JKEB N#Cc1cn(C(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c2ccccc12 226361825 OTSWNYLSNUNHFI-UHFFFAOYSA-N 470.120 5.986 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccccc2F)c(Cl)c1 408529038 GOPFAGUZTMSTBL-MTJSOVHGSA-N 473.356 6.603 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCC2 408849074 UHCXIHRLQIBCNQ-YUMHPJSZSA-N 471.538 6.798 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCc1ccc(Cl)cc1Cl 408894066 IPQZXBKZEKNQLS-FMCGGJTJSA-N 499.419 6.781 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cccc(Cl)c2Cl)C(=O)N1C1CCCCC1 408909778 DYPSBRYWMBRFCO-KLUIENCOSA-N 459.442 7.493 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)ccc1Br 408978093 KOKNKBNXVYIETF-ZMOGYAJESA-N 470.392 7.279 30 40 JKEB CCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccccc3C#N)cc2Br)c2ccccc21 409120888 WYNWXUKUNWEDLW-MTJSOVHGSA-N 489.369 5.815 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1 409213813 UQMCPUIORJGXTK-BUVRLJJBSA-N 474.376 5.538 30 40 JKEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1O 409276385 QJUGCGDEUPDGKA-UHFFFAOYSA-N 475.888 5.068 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c(Cl)c1 409293267 JWLMQGWUFCIJFM-UHFFFAOYSA-N 490.829 6.243 30 40 JKEB Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1 1531384681 KITUVHWGEZZVPQ-UZWMFBFFSA-N 468.560 6.257 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](CC(C)C)O[C@H]1c1ccc(OC)cc1OCC(=O)O 2037879360 QXZHXSRSOCFBSF-CWWSAELMSA-N 473.009 6.664 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC 1408978 CWADJXVPFHSVNS-DNOBIOAJSA-N 456.542 5.692 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nnc1-c1ccc(C)cc1 1906438 ONJAXXREKLSGBF-UHFFFAOYSA-N 496.061 5.871 30 40 JKEB CCCCCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 2359900 CJUPECORRASKIS-UHFFFAOYSA-N 480.703 6.290 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccccc2)cc1 3021871 YNZDRVPPOPCQJS-SLJQUXCSSA-N 475.595 5.883 30 40 JKEB COc1cc(/C=C/C(=O)N(c2cccc(Cl)c2)c2nc3ccccc3s2)ccc1OCC#N 3431124 TWXHASDEMZMMRW-ZRDIBKRKSA-N 475.957 6.239 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 5918744 RDFDYWZONGASSH-WINIVTDRSA-N 498.579 5.362 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 6474009 YQDKGDBGLROBBO-AFJIDDCJSA-N 484.527 5.591 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2C)c(C)s1 8441694 VODSQSNBIQTBJQ-XMMPIXPASA-N 472.006 5.738 30 40 JKEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 8821043 KYLCHVICNOCOCX-VCHYOVAHSA-N 477.742 6.393 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821090 QMIFKOBPGZEJIL-WOJGMQOQSA-N 459.405 5.765 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cc(C(F)(F)F)ccc3Cl)NC2=O)cc(OC)c1OC 8821181 YXKNQUKXSHWWIS-PXNMLYILSA-N 472.872 5.276 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 9271545 WAOSIAWYEIZFFN-IBGZPJMESA-N 483.387 5.812 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccncc3)cc2)c1 9487852 NWNHIPWDONDSAA-MHZLTWQESA-N 491.547 5.143 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccccc2)cc1 9601151 RAWWTYVKXZWZJR-XOFWUJAUSA-N 479.989 5.509 30 40 JKEB COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 9640724 SJNXVPOIVKKDPM-OAQYLSRUSA-N 460.839 5.998 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1Cl 9969592 IYZMOXGSELFGAB-NRFANRHFSA-N 455.869 5.249 30 40 JKEB Cc1ccc(C)c(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1 12622365 QNYUVWUVKSJHFT-YDZHTSKRSA-N 458.927 5.112 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccs1)[C@@H]2c1ccco1 14606320 QWRVIUXSOFZEJQ-RUZDIDTESA-N 461.587 5.274 30 40 JKEB CCc1ccccc1NC(=O)c1c(/N=C/c2ccc(OC)c(OC)c2OC)sc2c1CCCC2 15946423 OJPGKWARKUQQJU-LQKURTRISA-N 478.614 6.218 30 40 JKEB O=C1/C(=C/c2ccc(O)c(Br)c2)S/C(=N/c2ccccc2)N1C1CCCCC1 16451044 BWWAELNUIBAZMW-POHHJLCXSA-N 457.393 6.091 30 40 JKEB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N\c5ccc(C)cc5)(c5ccccc54)[C@@H]3C2=O)cc1 17991891 VGBMPRHWWXXRDV-DNHRUJLYSA-N 498.582 5.957 30 40 JKEB C/C(=N/Nc1ccccc1)c1sc(-c2nc(C)c(/C(C)=N/Nc3ccccc3)s2)nc1C 18084795 LRXLIASYQGTLOH-HJVIKEODSA-N 460.632 6.556 30 40 JKEB CCOc1cc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)ccc1O 19855699 BALZBJHAITZZJU-ZTKZIYFRSA-N 486.593 5.937 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1C 21722042 NSJSITBZCCYEEZ-HHHXNRCGSA-N 457.599 5.984 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc2cccc(OC)c2o1 33751618 GPZVJDBTTIWTCN-UHFFFAOYSA-N 489.384 5.924 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(OCC)cc1 68766730 MCJORPPIACKYHA-KRFPAQGRSA-N 477.508 5.250 30 40 JKEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4cc(Cl)ccc4Cl)CC3)c(Cl)ccc2s1 72230257 LOTYOLPKAIPVCF-UHFFFAOYSA-N 496.851 6.027 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102895134 YAIGOBAICXDWBB-NPJIAGGLSA-N 456.542 5.053 30 40 JKEB C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257555487 UMTABACRBSGXGK-VWHSFPNSSA-N 458.727 6.517 30 40 JKEB biogenic,in-vitro COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4OC)cc3)c3ccccc32)c1 408545572 ZXRFBISGVLXYFU-BIZUNTBRSA-N 490.559 7.028 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1 408818625 PUIUUQBISGJTBJ-OYKKKHCWSA-N 457.530 5.729 30 40 JKEB Fc1cccc(COc2c(Cl)cc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)c1 408931582 NMYJGDNSRMYHHD-RWPZCVJISA-N 459.348 6.299 30 40 JKEB Cc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(C)c1 408975544 MSPKFAKEKQWJJN-TWJQNCOXSA-N 482.583 6.257 30 40 JKEB COc1ccc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1[N+](=O)[O-] 409037966 OAORIZDGHQKXND-UHFFFAOYSA-N 458.514 5.217 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C(=O)O)cc1 409057044 GJSDCQLOMUBFPD-ACQOKJFWSA-N 495.604 6.320 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OCC)c1OCc1ccccc1 409074998 WHKOQUVZWJYUCC-UHFFFAOYSA-N 483.608 6.094 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2c[nH]c3c(CC)cccc23)C1=O 409123132 FBDPYYFAFAICJO-UNOMPAQXSA-N 452.963 5.927 30 40 JKEB CCN1C(=O)/C(=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 409146371 SMCGILMESAMFFU-AITWQRRZSA-N 453.567 5.096 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(=O)N1CCCC1 409173796 KHORCHSDBYWFHW-SOTNGODCSA-N 493.673 5.921 30 40 JKEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)c(C)c1 409182992 QNHAJPZKNSPVAO-WSDLNYQXSA-N 457.511 5.110 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1Oc1ccc([N+](=O)[O-])cn1 409209527 CEVNHEIEIFRTQO-AEZDUTDLSA-N 490.585 6.625 30 40 JKEB CCc1ccc(/N=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)cc1 409213489 PDKQVWIXVMRWQR-VULFUBBASA-N 489.328 6.331 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 409215385 XRNTVZVTOIVGIT-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)O)c2ccccc12 409317723 RXTMARULSVTDAM-HUUCEWRRSA-N 495.377 5.155 30 40 JKEB Cc1ccccc1N1C(=O)/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)SC1=S 409353027 ZZMASQFTSRVECV-YSMPRRRNSA-N 479.630 6.584 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2038218781 XXCPTCZYFSRIGU-SDQMNIFRSA-N 468.722 7.386 30 40 JKEB C=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[C@@]12C(Sc1ccccc1)=Nc1ccccc12 2049251911 KHBFIQPMTRXCQR-RUZDIDTESA-N 491.594 5.319 30 40 JKEB CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 2188283 FLDOWISORVTVDN-FQEVSTJZSA-N 474.454 5.189 30 40 JKEB C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3ccc(C)cc3)c3ccccc23)ccc1C 2191546 SULJKCRXOXXMBX-UHFFFAOYSA-N 470.598 5.347 30 40 JKEB Cc1cccc2oc(-c3cccc(/N=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4)c3)nc12 3114297 WWPHPFRLYDXRKI-LQKURTRISA-N 494.463 7.163 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)ccc1Br 3115335 LJHBMAJHKQULPT-YSURURNPSA-N 491.128 7.223 30 40 JKEB N#Cc1c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)sc2c1CCCCC2 3293682 NTSQWQCEVRKDSP-UHFFFAOYSA-N 476.652 6.291 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N/Nc2c(F)c(F)c(F)c(F)c2F)cc1 8722625 GMLIJYQEKBNFBQ-KNBZMSCYSA-N 487.384 6.469 30 40 JKEB Cc1cccc(COc2ccc(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)cc2)c1 8853981 ZYGIFDINWHGYJR-MGGFISDMSA-N 482.649 7.511 30 40 JKEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(Nc3ccccc3)n2)cc1 8872700 KHMDVCDYZISKKE-DHRITJCHSA-N 495.330 6.020 30 40 JKEB Cc1ccc([C@@H](CCNC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)c2ccco2)cc1 8918119 AVLGIVLUSURHOE-SSVXTGLNSA-N 463.618 5.227 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 8952056 ODSSDTBFHAYYMD-UHFSAZSKSA-N 468.766 8.596 30 40 JKEB biogenic CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 9007531 BCRXAFKPFIYIHG-LJQANCHMSA-N 497.414 5.986 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(F)c2)cc1 9177640 AUVDLXVUCJAGLD-NRFANRHFSA-N 462.477 5.666 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9185713 SPCCHMBZMZUMIX-OAQYLSRUSA-N 452.894 5.208 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)ccc1OCc1ccccc1 9334120 XKOWNHNDILLRBX-RUZDIDTESA-N 490.625 5.166 30 40 JKEB Clc1ccc(CN/N=C/c2ccc(OCc3ccc(I)cc3)cc2)cc1 10119024 IOJRMANZQZNHBT-AFUMVMLFSA-N 476.745 5.647 30 40 JKEB C=CCn1c(S[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2sc(C)c(C)c2c1=O 12565156 MCXZPYPHQXZNBV-DEOSSOPVSA-N 474.651 6.594 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2sc3c(c2c1=O)CCCCC3 13134412 DDKMPNCHSFUTCX-ZDUSSCGKSA-N 475.039 5.081 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc2c(c1)OCCO2 13475640 ZSVWRTYHQNSBOD-QDJRPKQISA-N 483.615 5.241 30 40 JKEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(C5CCCCCC5)c4ncn3n2)cc1OC 13623624 KMUMIFQHBTXYQZ-CCVNUDIWSA-N 476.581 5.159 30 40 JKEB Oc1nc2cc(Cl)ccc2nc1/C(=N\Nc1ccccc1)[C@@H](O)c1ccc(Cl)c(Cl)c1 18156482 PMLAZFNALDRGOH-JCJHSNGYSA-N 473.747 5.845 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC 18198518 JOMHFZNXXIAXSB-MMTVBGGISA-N 494.551 5.503 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1C 19842849 BRIXXDINZVBIDZ-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3ccccc3S2(=O)=O)c(C)c1 32984263 QGIJAQXLOOQQOF-UHFFFAOYSA-N 481.573 6.745 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccc(C)cc3)c2c1 35164252 ZMOCGFFWZKQSGX-MUUNZHRXSA-N 480.564 5.235 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 35817473 BUPHCGUYSWBRJK-FDJUKIRMSA-N 493.987 5.772 30 40 JKEB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)O[C@H](c3ccccc3)[C@@]23CC/C(=C\c2ccccc2)C3=O)cc1 35878047 RKBDOAXHCTZDTQ-TYPQQHHASA-N 494.631 6.862 30 40 JKEB CCOC(=O)C(C(=O)OCC)C1=C/C(=N\c2ccc(C)cc2)c2c(O)c3ccccc3c3onc1c23 57294899 WYJNMSQZUZVIDX-ZTKZIYFRSA-N 484.508 5.255 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3cccc(Cl)c3Cl)o2)sc2c1CCCC2 58826717 VKFGJWBYYGILGR-NUJZUDFISA-N 499.419 7.467 30 40 JKEB COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)c(OC)c1 59435473 VGXASTPWJQCIQI-SECKTWPTSA-N 463.965 5.124 30 40 JKEB CC(C)COC(=O)[C@@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@](C)(O)C[C@@H]1c1ccccc1 66088778 JVOVXAZRZDOUNA-LJIDFQBISA-N 482.624 6.024 30 40 JKEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Nc1ccc(OC(F)(F)F)cc1 84572866 FCOIINNFSWIDHF-FJEPWZHXSA-N 490.441 5.990 30 40 JKEB CCC[C@H](NC(=O)C(=O)Nc1ccc(F)cc1C(F)(F)F)c1cccc(C(F)(F)F)c1 89949749 WCAPHQXKGZUULY-HNNXBMFYSA-N 450.354 5.459 30 40 JKEB CC(C)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 100081782 QCZIFRGAZJQUFL-STKMKYKTSA-N 485.587 8.594 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cc(C(F)(F)F)ccc4Cl)C3=O)n2)cc1 100527770 IKMSEDVPKQNEIH-MTDXEUNCSA-N 493.898 5.682 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102875545 BNKJNRVRIPATTD-BFLOGMOSSA-N 453.538 5.194 30 40 JKEB Brc1ccc(/N=N\C(=N\Nc2ccccc2)c2ccc(/C=N/Nc3ccccc3)cc2)cc1 104079473 AUADFXAHIJUUST-WPNDAIHRSA-N 497.400 7.453 30 40 JKEB CCCCN(CCCC)CCCN1[C@H](c2cccs2)C(C(=O)c2ccc(OC)cc2)=C(O)[C@H]1O 408702839 TZTLZNBDIPWFAL-SHQCIBLASA-N 486.678 5.419 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 408734607 ZPPQARLBUPVUBX-NFJKTXFASA-N 481.857 5.109 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S1 408738849 PELJMQYPBDIURN-NVNXTCNLSA-N 452.717 5.211 30 40 JKEB C=CCOc1ccc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408803552 QKMNTEFSCKMNLB-FXXWCRQVSA-N 463.623 6.314 30 40 JKEB O=C1/C(=C/c2cccc(Br)c2)S/C(=N\c2ccccc2F)N1C1CCCCC1 408846623 QURYRGDLSMORGX-UDGIJHFQSA-N 459.384 6.525 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 408852345 JTMSLIFGDVCIMM-JAIQZWGSSA-N 451.935 5.337 30 40 JKEB CC(C)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 408908824 SIMQKPWOQRFQML-HSHJPCDPSA-N 456.611 6.568 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OCC)c1OCc1ccccc1Cl 408909322 GIVQAOPACKZMTP-VYYCAZPPSA-N 466.925 5.795 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1Cl 408914691 YOKTVLACLCUPHL-OKCVXOCRSA-N 459.973 7.517 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cccc(OC)c3OC)S/C2=N/c2ccccc2)cc1 408917122 NABVPKVNMUELMJ-MAELQIJGSA-N 460.555 5.517 30 40 JKEB CCOCCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N/c1ccccc1 408928584 DABXPIQXVZKMFK-YBLYEMSVSA-N 487.408 6.894 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)c2C)c(C)c1 408933748 KNVOONNQOTVVCT-UCQKPKSFSA-N 459.571 5.389 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409011450 NLEUDKZGQRJSPG-LFVJCYFKSA-N 499.523 5.398 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3c[nH]c4ccccc34)sc3c2CCCCCC3)cc1C 409015994 QCKOLXVBUWPFHF-OCSSWDANSA-N 455.627 7.508 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(F)cc1 409031853 BBKYPZNJDBYRGB-LGUSAWBASA-N 456.333 5.517 30 40 JKEB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)N(C)C2=S)cc1 409039875 XCSODEFZIIHMHV-IWIPYMOSSA-N 499.592 5.149 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 409061032 ZLAKBMXBEUSOFF-RPPGKUMJSA-N 489.815 6.655 30 40 JKEB C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409064505 DQEFMXLWKXCORS-AUEPDCJTSA-N 474.233 5.396 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(F)cc3)cc2Br)C1=O 409071768 IDGIPNPCPFBORS-RGVLZGJSSA-N 492.366 5.788 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 409092950 YAGZQCRTPKMYFS-UNOMPAQXSA-N 452.279 5.512 30 40 JKEB CCOc1cccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 409187743 UIHUQUYGOXQSNS-QFEZKATASA-N 489.207 6.940 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1cccc(Cl)c1 409201535 MBKFSLLWPVXVQO-OCSSWDANSA-N 478.375 8.124 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl 409215953 CKPMTOATAOPCKV-FOKLQQMPSA-N 490.697 6.770 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c1C 409236452 GLQKDDVRBZDSKY-YDZHTSKRSA-N 494.016 6.043 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C 409358166 CZLCAMYQWIFFFB-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4ccccc4C(=O)O)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409358730 LLMSVGRGFZEBOA-DPNNOFEESA-N 486.527 7.811 30 40 JKEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccccc1Cl 409404353 PLFDXEGAFCUZNU-UHFFFAOYSA-N 495.966 6.187 30 40 JKEB O=C(O)c1cc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)ccc1Cl 409407440 UBKZFLZQYGORCF-UHFFFAOYSA-N 469.884 5.557 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)nnc1-c1ccco1 949857 FRDIXESTKMTMBZ-UHFFFAOYSA-N 486.022 5.464 30 40 JKEB COc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)c1 1080207 DNIRJUSENHPUBD-XBBWARJSSA-N 462.549 6.210 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Cl)c1O 1434781 ILODJTKBLCGTOI-XRHLQHRESA-N 474.988 6.732 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1I 2066349 CUCWVAOADQMADP-FQEVSTJZSA-N 493.385 5.239 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCOC)C2=O)cc1C 2251406 PUSBIBCRHKHRBC-KQWNVCNZSA-N 491.638 5.260 30 40 JKEB N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12 2286296 NGFYSVJWYNOJNU-UHFFFAOYSA-N 458.275 5.053 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc5ccccc5n4)nc3c1[C@@H]2c1ccccc1 2432040 MWMJVEHORDNVQD-HSZRJFAPSA-N 473.536 5.507 30 40 JKEB N#Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 3267549 LWMZIAPEKRHCEX-UHFFFAOYSA-N 496.017 5.640 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)cc(C)c3)n2)cc1 8441315 HIIXOIVSIVJIMJ-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O 8448984 AOQCSAXZORKVDM-UHFFFAOYSA-N 491.672 8.044 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(OC)c3)sc2c1 8744087 YBXAXCGZNKKNSD-NRFANRHFSA-N 476.579 5.712 30 40 JKEB C=CCOc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OCC 8811976 LCZHAXNBVBWLOU-WSDLNYQXSA-N 470.738 5.032 30 40 JKEB Cc1c(/C=N/NCc2ccccc2Cl)c2ccccc2n1Cc1ccc(Cl)cc1Cl 8812010 ARNWZQZCUAOHGX-IPPBACCNSA-N 456.804 7.082 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9233045 HEPVPXXZEONPBY-NRFANRHFSA-N 492.597 6.577 30 40 JKEB COc1ccc(N/C(=N\C(=O)Nc2ccc(Cl)cc2Cl)Nc2nc(C)cc(C)n2)cc1 9235787 QYXZKDWYADFBCO-UHFFFAOYSA-N 459.337 5.521 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 9271332 JVGYVGFDYVCVBG-NRFANRHFSA-N 494.931 5.880 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 9334377 QJZASESFGNCNFZ-JOCHJYFZSA-N 474.969 6.349 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccco2)cc1 9483128 ANAYDAWJHLMMJV-NDEPHWFRSA-N 469.585 5.521 30 40 JKEB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726747 STPSKPQPZWFEFZ-ZDUSSCGKSA-N 469.661 5.663 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c(C)c1 9994377 QNLWVHRJFVVPEW-XMMPIXPASA-N 460.505 5.096 30 40 JKEB O=C1[C@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1 12195183 WOHDMMOASRLGRW-KNKIXYNOSA-N 459.358 5.058 30 40 JKEB CCCCCCC(CCCCCC)=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 12659324 QSUGHEVROGJTFY-UHFFFAOYSA-N 482.647 5.324 30 40 JKEB COc1cc(Br)c(CC(=O)Nc2cccc(C#Cc3cccs3)c2)cc1OC 12865218 UWAXUJNGCMNZOG-UHFFFAOYSA-N 456.361 5.109 30 40 JKEB Cc1cccc(NC(=O)[C@@H](C)Sc2nc(O)c(C#N)c(-c3ccc(C(C)(C)C)cc3)n2)c1C 15859788 SCZOIYRETIBMQE-QGZVFWFLSA-N 460.603 5.755 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(Cl)c(Cl)c2)N(C2CCCC2)C1=O)Nc1ccc(F)cc1F 15913151 KWXLGJJBZTXZPB-GBWXISRYSA-N 498.382 6.175 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(F)c(Br)c2)cc1 18199340 BGAOENQCYHNCGA-JOCHJYFZSA-N 466.354 5.955 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc12 19804977 GIERQWPCPRRVJW-HRFSGMKKSA-N 453.538 5.383 30 40 JKEB N#Cc1c(N)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c(C#N)c1-c1ccc(Cl)cc1 19851582 YSPNDOLGAADMRD-UHFFFAOYSA-N 463.006 5.605 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1C 24080861 BQYXTLCUSFSTTC-HHHXNRCGSA-N 492.660 5.827 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc2ncccc12 30738691 ACIYKMIGGXMWTR-SMTACHQSSA-N 460.628 6.399 30 40 JKEB CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc4ccccc4c3)C(=O)O2)cc1 100026218 MWVCKTHOBBOCRW-SLMZUGIISA-N 455.598 7.704 30 40 JKEB C=CCOc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC 100056059 FOXFTQYNXVCILI-HSZRJFAPSA-N 454.563 5.119 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1 100856347 PXRHFZQBIHJVCK-XKZIYDEJSA-N 494.509 8.139 30 40 JKEB Cc1ccc(C)c(/N=N\c2ccc(O)c(/C=N\c3cccc(-c4nc5ccc(C)cc5o4)c3)c2)c1 100936344 RNZNMAPISLHVBC-PVPSGEEESA-N 460.537 8.292 30 40 JKEB CC/N=C1/S/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)N1CC 101375640 SHFIPLCQKMELSG-HZMZRVLWSA-N 479.387 5.011 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 102729049 UNODLFCTKPEUOL-YDJIHCHBSA-N 469.280 5.662 30 40 JKEB CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(OC(F)F)cc1 102961993 YDKBAKAWDNDQDW-VNMMELDDSA-N 491.560 5.446 30 40 JKEB O=C(N[C@@H](CC(=O)N1CCS/C1=N\CCc1ccccc1)c1ccccc1)c1ccccc1Cl 102985659 CAPHKXQEVUQYTD-HZVWYJMBSA-N 492.044 5.375 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 108928012 KPUJAYVXIPRHOZ-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N/CCCN5CCOCC5)[C@@]4(C)CC[C@@H]32)C1 118931542 RQUUYIAYQYSLGX-SBKHMNHESA-N 456.671 5.044 30 40 JKEB COc1cc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 253497873 XZKODYJGBRLCAU-KKWZBMOOSA-N 472.572 6.183 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S1 408738502 KZTPFGRIPGSFRL-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(Br)c1O 408749271 MVXGLMHJNOPPDG-OQLLNIDSSA-N 498.196 5.208 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C\c2ccc(OCc3ccc(F)cc3)cc2)sc2c1CCCC2 408809255 REPUXXJTVUMREJ-MNBJERMJSA-N 490.644 7.158 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1F 408895823 VYDZOQLZQOCUQE-UHFFFAOYSA-N 461.533 5.457 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2ccc(OCC)c(I)c2)cc1 408903932 BJVXSOURGFVYLG-HYARGMPZSA-N 451.304 5.397 30 40 JKEB Cc1c(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cccc1[N+](=O)[O-] 408915025 WOVAWUPSXGGPHX-FUQOYWQNSA-N 481.533 6.972 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3ccc4c(c3)OCO4)sc3c2CCCCCC3)c1 409011474 FOXJWOMEQXIZJB-RWPZCVJISA-N 460.599 6.756 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3c#ccc(OCc4ccccc4Cl)c3)n(-c3ccccc3)n2)cc1 409066916 DHXJQKLPCRATMB-UZWMFBFFSA-N 475.979 7.431 30 40 JKEB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Cl)c1OCc1ccccc1C#N 409113099 NLRJFXXXSSOBJW-XKZIYDEJSA-N 458.945 6.096 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1Cl 409211398 IYDMRVCZPDVAQU-YDZHTSKRSA-N 464.768 5.929 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409239492 NFFAKNRSLBZUGS-PXLXIMEGSA-N 482.558 5.747 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccccc1OCc1ccc(F)cc1 409278945 GIYQTEZKTAHFLN-UHFFFAOYSA-N 489.506 6.410 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc4c(cc3Cl)OCO4)cc12 409280427 BIEQLSSIDLZMKD-UHFFFAOYSA-N 473.872 5.083 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c(OC)c1 409280600 KKHGKBHGDWIHPA-UHFFFAOYSA-N 486.410 5.427 30 40 JKEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(Cl)cc1 409287848 ZXCHBZRDJRCGEH-UHFFFAOYSA-N 469.770 5.411 30 40 JKEB COc1ccc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409305040 LOZDQBFUSSIQSX-UHFFFAOYSA-N 475.976 6.048 30 40 JKEB COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC 409308131 WHSRXYZTJBKHAZ-UHFFFAOYSA-N 471.557 5.403 30 40 JKEB COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409321149 GTSJIMJXPATNGU-UHFFFAOYSA-N 485.338 5.006 30 40 JKEB Cc1c(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 409337747 ZSEMBAHYNOQXKP-XOBHVICXSA-N 474.567 5.781 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 409359109 MRJSJCCMUQOJIZ-UHFFFAOYSA-N 488.613 5.553 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 1531258903 NVNFCCNZHCUBSC-VULFUBBASA-N 494.345 5.342 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(Cc2ccccc2)c1C 1531270055 UWTHKINNBLSCCP-PYWPZVNCSA-N 491.433 6.021 30 40 JKEB CC(=O)Oc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385841 ZWVXQCVBBUZOKL-LGJNPRDNSA-N 496.748 5.287 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(Br)cc3)n2)cc1OC 1301527 WIYIVHRKDGYMOV-UHFFFAOYSA-N 484.375 5.131 30 40 JKEB COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)c(C(=O)O)c2)N(C)C1=O 2167211 IIMOATJKUQYTQH-IMPNCLLRSA-N 481.755 5.043 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2253854 SYYMDLBPBZDUJJ-UHFFFAOYSA-N 485.653 5.894 30 40 JKEB Cc1nc2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)(C)C)cc1 2424867 ULESBJPNVNRPFY-FDAWAROLSA-N 486.579 5.772 30 40 JKEB Cc1ccc(/N=C2\S[C@](c3ccc(C)cc3)(C(F)(F)F)N=C(O)N2c2ccc(C)cc2)cc1 3019129 MIZLJNIHANGSAC-KNQUJZAFSA-N 469.532 7.182 30 40 JKEB Oc1c(I)cccc1/C=N/c1ccc2oc(-c3cccc4ccccc34)nc2c1 3084989 WNTPFSJFPVCSCK-VULFUBBASA-N 490.300 6.709 30 40 JKEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3cccc4ccccc34)nc2c1 3114259 QZLUCWNZXPRYTA-XODNFHPESA-N 471.900 7.283 30 40 JKEB Cc1nn(-c2ccc(Cl)cc2)c2nc(-c3ccccc3)c(C#N)c(-c3ccc(Cl)cc3)c12 3383076 KEGWXTAPRYCWDF-UHFFFAOYSA-N 455.348 7.241 30 40 JKEB CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2C#N)s1 6135532 UNGJZOCYGUVQOH-UHFFFAOYSA-N 487.610 5.441 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCc3ccccc3Cl)n2)cc1 6157147 PSXUBSKLOQKISN-UHFFFAOYSA-N 472.997 7.250 30 40 JKEB COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)cc1 6245853 GHVKZNBNUZETRV-UHFFFAOYSA-N 493.588 6.113 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc2ccccc12 6474320 AFOIKFGMPULRTH-UHFFFAOYSA-N 471.585 7.171 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 8396056 DDWYTFPCQYLVIE-MFKUBSTISA-N 486.543 5.543 30 40 JKEB Cn1c(Sc2cc(-c3ccccc3)c(C#N)c3nc4ccccc4n23)nnc1-c1ccccc1 8706566 VCENWLRVQWXVRK-UHFFFAOYSA-N 458.550 5.973 30 40 JKEB Cc1sc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C#N)c1C 8831551 OPYTWVPNXUIPEW-UHFFFAOYSA-N 450.372 5.930 30 40 JKEB Clc1ccc(CSc2nc3sccn3c2/C=N/OCc2c(Cl)cccc2Cl)cc1 8855343 KGPODUNZFYYIEC-YSURURNPSA-N 482.845 7.199 30 40 JKEB CCOc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4cccnc4C=C[C@H]3C2(C#N)C#N)c(OCC)c1 8926116 NJKSEPLCSPIMHV-HZFUHODCSA-N 490.563 5.163 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1 9007940 INYCUNUXTXTFGU-IBGZPJMESA-N 499.386 5.476 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9066950 BARUJMNRKGKSTF-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)ccc1OCC(C)C 9177588 YUDAFLXLJMNGSZ-RUZDIDTESA-N 456.542 5.203 30 40 JKEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cc2cc(C)ccc2nc1Cl 9292947 DICDIQKFTTXKKP-IPPBACCNSA-N 452.949 6.186 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 9379960 WKENHVZUEANKTC-QFIPXVFZSA-N 492.399 5.705 30 40 JKEB C[C@@H](Sc1nnc([C@@H](C)Oc2ccccc2F)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9481040 DNNVXPGTHRNDPK-ZIAGYGMSSA-N 486.594 5.670 30 40 JKEB C=CCn1c(S[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(c2c1=O)CCC3 9585843 CWKOFBLBNNCZNJ-GFCCVEGCSA-N 471.007 5.689 30 40 JKEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)ccc1OC 14400305 NZIAWPNWWVYJRL-UHFFFAOYSA-N 470.978 5.439 30 40 JKEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/c5ccc(O)cc5)(c5ccccc54)[C@@H]3C2=O)cc1 15133776 PJEHYLWIUTWMAH-HYAQMQRZSA-N 484.555 5.654 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1Cl 18193436 KMBCJGBKWJQWIQ-WAMJVRJTSA-N 470.981 7.717 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C1=O)cn2C 20646466 QKPDWGYZXFACBT-LGJNPRDNSA-N 454.526 5.141 30 40 JKEB Cc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1 21722192 BKLIAKCYINTHFO-AREMUKBSSA-N 455.558 6.745 30 40 JKEB O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 22574765 RETBGBJPRNMJKG-CBZJRKILSA-N 464.956 6.587 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)c1O 38180025 WZBNSUXWPWLWBV-ZXSUQFSISA-N 459.502 6.771 30 40 JKEB COc1cc(Br)cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c1O 59566788 NOVUJQYHUFRXHK-MLPAPPSSSA-N 474.163 5.362 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S/C(=N/c2ccccc2)N1C1CCCCC1 100406550 IUBSAXSLXLFJAK-WPXNFFJPSA-N 496.554 7.902 30 40 JKEB CCCCCCCc1ccc(-c2c(C#N)c(/C=C(\C)N(C)C)nc3c2C(=O)c2ccccc2-3)cc1 100917924 DLGWCTARNHJPNR-XUTLUUPISA-N 463.625 7.267 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 102874254 ZTKVLCNNBPWNMW-JBCNATCCSA-N 478.932 6.024 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1 102930776 DXYHZMKXNWWEBT-NHFXJNLRSA-N 466.440 5.340 30 40 JKEB COc1ccc([C@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1 102945639 XGBRDDNQLODXJU-RHGSLLQMSA-N 469.573 6.190 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C 118935251 CZSQDAUGKJEDCI-SQBKMOJVSA-N 474.773 9.370 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc4c(c3)[C@@H](C)CC(C)(C)N4C(C)C)S2)cc1 223554947 VMHZAPFKFXGNRQ-XHFXOGKZSA-N 463.647 6.478 30 40 JKEB COc1cc(/C=N\c2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543737 SOZCSUFTZSRAAH-MIXAMLLLSA-N 462.977 6.304 30 40 JKEB C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC 408566722 GACZZSZXKUDGFM-IBGZPJMESA-N 493.372 5.013 30 40 JKEB CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c(OCC)c1 408752813 CLGRQAKYNMQCJR-ODLFYWEKSA-N 475.408 5.755 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 408888646 YGVAYOHLKSVLRM-ZMOGYAJESA-N 493.810 5.302 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(C)C 408914660 WYCKNLVWQXPGPQ-DRSSFZSDSA-N 486.637 6.924 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)ccc1OCc1cccc(C)c1 408979852 SSPMHNXYVMIADM-BIZUNTBRSA-N 496.676 8.504 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cn(Cc2ccc(Br)cc2)c2ccccc12 409029474 AFSGJHWNKQJCCP-HIUVJMHLSA-N 496.224 6.166 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 409100750 WKPQRDQTCUVUOI-BRJLIKDPSA-N 461.305 5.720 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(C)c4C)C3=O)c2C)cc1 409142820 BMYOGYZILMLHOU-LFVJCYFKSA-N 485.609 5.107 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccc(C)cc1 409216023 HJRWTGFRSQRFFG-JFLMPSFJSA-N 452.392 7.103 30 40 JKEB CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409304986 MKRSVGDVTKCNIQ-UHFFFAOYSA-N 488.887 5.652 30 40 JKEB C#CCOc1c(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)cc1OC 409329246 CSQCRGZZGFVDHJ-MFOYZWKCSA-N 494.819 5.529 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 976050 CTBCVCBQDBCCCY-FMISHOMQSA-N 481.614 5.469 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(CCOc3cccc(OC)c3)c3ccccc23)SC1=S 1191110 KALMNBHJJFXEGB-HMAPJEAMSA-N 450.585 5.116 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 1450449 BUZJUIODRPQNBF-OAQYLSRUSA-N 452.894 5.207 30 40 JKEB CCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)O)C2=C1C(=O)CC(C)(C)C2 2127779 IRGKWHKUQYKYGM-UHFFFAOYSA-N 479.617 5.636 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccccc1 2453095 AZOAPMYEHITUHY-UHFFFAOYSA-N 467.598 5.990 30 40 JKEB CCOc1cc([C@@H]2Nc3c(ccc4ccccc34)C3=C2C(=O)CCC3)cc(Br)c1O 2798698 LDZQRQAFQHVZJO-QHCPKHFHSA-N 464.359 6.380 30 40 JKEB C=CCn1c(SCCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2890683 NUNVSJSMGHBQPD-CQSZACIVSA-N 457.596 5.029 30 40 JKEB CCCCCCCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 3228288 QVRVGWJTQPHZTR-UHFFFAOYSA-N 497.730 6.737 30 40 JKEB C=CCn1c(C)c(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 3772403 GQENBHYCNGUIQK-ZCTHSVRISA-N 467.638 6.757 30 40 JKEB CCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 4067069 SCQDXIBPDZUAJC-AREMUKBSSA-N 461.558 5.066 30 40 JKEB CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 6143654 SZTIPVBSKMLUSP-HNNXBMFYSA-N 464.418 5.779 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)sc2c1CCCC2 8451100 SSKQELIUUOWCRM-UHFFFAOYSA-N 483.659 5.460 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 8980771 FMNXEDKLHRUIFA-OAQYLSRUSA-N 462.477 5.666 30 40 JKEB COc1cc(Br)cc2c1OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1=C(O)CC(C)(C)CC1=O 8985476 ZUXJJAWGQUPQJR-IBGZPJMESA-N 475.379 5.778 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1 9271629 ZIHBDKKWLPBFLB-NRFANRHFSA-N 478.476 5.366 30 40 JKEB C=CCNc1nc(C(=O)OCC(=O)N2c3ccccc3Sc3ccc(SC)cc32)cs1 9337701 TYBNUUAHJKOLIX-UHFFFAOYSA-N 469.613 5.449 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 9354365 AWQFDPGLUZXWCE-GYCJOSAFSA-N 459.929 5.442 30 40 JKEB O=C(Nc1ccccc1Cl)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2)S1 9428625 DVJTVARDCZOQOK-XOFWUJAUSA-N 481.980 5.682 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 9668262 IBVALZBOXFUFLK-UXHLAJHPSA-N 499.636 7.090 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1nc(-c2ccccc2)cs1 12412962 IIYGVTXCQJKXFW-XHPQRKPJSA-N 478.990 5.778 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 13842963 LSIBIHDNDBGJRB-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14133335 QJQBNIFJBHKFDN-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccc1F 16736910 RMLAKZJSQJVVCE-DEOSSOPVSA-N 470.585 5.598 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(Cl)c2Cl)cc1OC 18196954 MQEHMFYPBTZGAV-BUXKBTBVSA-N 486.355 5.398 30 40 JKEB Cc1c(C(C)C)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N 20150200 LTMCITJHWDCTRQ-UHFFFAOYSA-N 499.662 6.703 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20231154 MUISTFXWLOJXBS-RUZDIDTESA-N 464.606 5.094 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1 22578408 ZGBRUIKJFPOEGR-QPVYCHHJSA-N 466.946 6.312 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/CCCc3ccccc32)c(C)c1 33042785 WOWRUVBKJRCORP-LVWGJNHUSA-N 464.547 5.165 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1)c1cccc(Cl)c1 38179862 UYVGUHDBLIXNFN-STBIYBPSSA-N 485.927 6.548 30 40 JKEB Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)n(Cc2cccs2)c1C 57273952 VOHMEQXQXXXFLZ-KRWDZBQOSA-N 463.632 5.328 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)c(C)c1 59459404 UINABCGUIFXPHU-NVNXTCNLSA-N 482.197 5.426 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3cccc(Cl)c3)o2)sc2c1CCCC2 100402494 YNDAJECQNWCFFH-MBTHVWNTSA-N 464.974 6.814 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 101072480 UYQMFRQRYYTMJK-HOGKFDNTSA-N 462.343 5.379 30 40 JKEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)C12CC3CC(CC(C3)C1)C2 102657739 RDWDXKZJVDSMQT-HPNDGRJYSA-N 497.380 5.237 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 102879355 VNMNXDFBOYJOIY-WOOAAIBNSA-N 466.515 5.132 30 40 JKEB CCCCCCCCc1ccc(OP(=O)(O)Oc2ccc(CCCCCCCC)cc2)cc1 104172536 BLXFVJOQBWDBOW-UHFFFAOYSA-N 474.622 9.051 30 40 JKEB CCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCC)C[C@H]2CCCC[C@@H]2C1 104377658 BERHNXKJJWZWDI-KKLWWLSJSA-N 490.925 11.245 30 40 JKEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1Cl 408575012 VLDUMZMEZZGZQA-LJQANCHMSA-N 465.362 5.557 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)S2)cc1C 408728914 ALXUZIQKAIFHEF-JAIQZWGSSA-N 476.907 7.127 30 40 JKEB O=C1/C(=C/c2ccc(Sc3ccccc3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 408751788 CIBAXMSQDSHZKF-MELLALHUSA-N 454.576 7.239 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 408893025 BIABVRFZBLBKIC-UHFFFAOYSA-N 464.945 6.056 30 40 JKEB CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1Cl 408928968 NJIXIWZKBGFASN-URWIEHKQSA-N 492.428 5.463 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1Cl 408940503 OBENRVNLGPWAQV-ANNWOJBOSA-N 457.017 8.014 30 40 JKEB COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1Br 408944236 UCQNVMMHURIODE-SKVPBMTMSA-N 459.387 7.035 30 40 JKEB C=CCN(C(=O)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)c1ccccc1 408980336 VNCCKDSWUKPAIR-UHFFFAOYSA-N 453.592 6.920 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409004375 AVINARDBDVCSEQ-ONUIUJJFSA-N 484.577 5.815 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409053875 DEJHLKRATGXZSQ-VCHYOVAHSA-N 482.772 5.904 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 409054267 UADXZPOPSUOIHY-SXGWCWSVSA-N 482.772 5.508 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c2C#N)C1 409082295 IVIBQHJQAAREPQ-ZTPJUAHUSA-N 476.649 7.396 30 40 JKEB C#CCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc1 409104125 DWCKCDYWXOBREF-HZHRSRAPSA-N 488.565 5.496 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C(=O)Nc3cccnc3)CCCC4)o2)c(C)c1 409120756 SQGHHVAUIHEDMF-OKCVXOCRSA-N 499.592 6.380 30 40 JKEB COc1cccc(/C=N\c2ccc(Br)cc2C)c1OCc1ccc(C(=O)O)cc1 409187299 OQJKXMNNCCZXLB-MXAYSNPKSA-N 454.320 5.794 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)cc1 409212089 OUOZYFXYWRQBCQ-LGJNPRDNSA-N 491.198 7.243 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1 409215767 FCGZNEJNSHQDRE-DHRITJCHSA-N 484.788 6.564 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1 409217432 UUEPMWQRMMQNPL-VULFUBBASA-N 458.783 7.139 30 40 JKEB CC(=O)c1ccc(-c2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)o2)cc1 409283135 QMKVNUJAHRPTDZ-UHFFFAOYSA-N 473.488 6.155 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)cc2F)cc1C(C)C 409304024 IWUKRJRBOJBMSG-UHFFFAOYSA-N 498.602 6.125 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F 409324391 SIKVGVDARUOPCI-HNNXBMFYSA-N 471.374 5.294 30 40 JKEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409344577 HKZKJQZMIRXPPQ-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409403048 KMOSRXQQHLWCEG-QGZVFWFLSA-N 476.374 5.886 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1OC 1531231790 ZDOZLXPSVKHPBH-KSXCTLEASA-N 483.410 5.164 30 40 JKEB CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385695 RNSVXURMSYZJFQ-AFUMVMLFSA-N 493.317 5.015 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cc(Br)ccc1OCc1ccccc1 936903 ONRJDZPUNCUJIW-JOCHJYFZSA-N 479.378 5.278 30 40 JKEB CC(C)(C)c1ccc2c(c1)[C@](O)(C#Cc1ccccc1)c1ccccc1[C@]2(O)C#Cc1ccccc1 1564311 LWUZJNVYLHZNBG-NOCHOARKSA-N 468.596 5.873 30 40 JKEB Cc1cc(-c2ccc(/N=C/c3c[nH]c4ccccc34)c(C)c2)ccc1/N=C/c1c[nH]c2ccccc12 2068641 PHFIDTQUIVZSFU-WMFSDKRHSA-N 466.588 8.434 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c(OC)c1 2406443 DDTPOGRSIBRUDU-RMORIDSASA-N 457.309 6.206 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1 3113139 XXSKUMCQWQIFPL-KIBLKLHPSA-N 476.157 7.329 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)cc1)c1ccc(Cl)cc1 3146078 UZAKSXSCDTVMHD-STBIYBPSSA-N 452.897 7.118 30 40 JKEB CCCOc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c(OCCC)c1 3266184 RZSIGPLRMIJCLC-LGJNPRDNSA-N 473.948 6.257 30 40 JKEB CC1=NN(/C(=N/c2nnc(C)s2)Nc2ccccc2O)[C@H](c2cccc3ccccc23)S1 8448149 ZHMWPPQHUYSZBP-NRFANRHFSA-N 460.588 5.886 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccc(C)c(C)c1 8452313 HYXVQIPZUMGUIL-GBFPDZJZSA-N 497.620 6.387 30 40 JKEB CC(/C=C\C(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=C/c1ccccc1 8653425 FGKMUICUBCAKMJ-AJYANFPTSA-N 487.628 7.814 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 8694288 DKWYRTKFVLCLQK-MHZLTWQESA-N 462.590 6.037 30 40 JKEB O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1 8781042 PEFIWDPVNVZAAJ-UHFFFAOYSA-N 485.399 6.755 30 40 JKEB Cn1cc(/C=C2/Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2ccccc21 8993649 MFHOZUXDCDBSSY-BHGWPJFGSA-N 450.321 6.680 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9008026 KMIXSTLUCXTTER-QFIPXVFZSA-N 492.959 6.489 30 40 JKEB N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)Nc1ccc(Cl)cc1 9355634 IUZVQFKNVGKJAH-UHFFFAOYSA-N 481.908 5.649 30 40 JKEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 9436818 JAOSPBYMHORTMR-DEOSSOPVSA-N 460.505 5.034 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2C2CCCCC2)cc1OC 9631723 JVOHYLUYYQMZKD-UHFFFAOYSA-N 477.590 5.070 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 9720399 AWUYZSZYMUZGHY-UHFFFAOYSA-N 466.406 6.999 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N/c1cccc2ccccc12 9971540 MMHDXUVFVAAIEX-HIDJJAHFSA-N 487.581 5.163 30 40 JKEB CCCN(CCC)c1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1 12628526 WPHXPVMLUSZQGN-UHFFFAOYSA-N 467.650 6.799 30 40 JKEB Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)/C=C/c3cc(C(F)(F)F)ccc3Cl)C=C1)N2 13100809 HFJGFVMWSSUWDJ-FHAUFOGMSA-N 472.919 7.203 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(Br)cc1 14081380 WMJIKZSFCRVDFB-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1cccc(C)c1 14082135 AZEMOGUALXMWDU-UHFFFAOYSA-N 496.658 5.287 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)ccc1OCC(=O)O 15018364 BIZVJNIGJORIQU-RFPIQIMSSA-N 488.565 5.584 30 40 JKEB CCOC(=O)[C@@H]([C@H](Cc1c2ccccc2nc2ccccc12)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] 16682137 SYUQWLRLASFBGY-QDPGVEIFSA-N 495.535 5.538 30 40 JKEB COc1ccc([C@H](C#N)N2CCCN([C@@H](C#N)c3ccc(OC)cc3)C2c2ccccc2)cc1 19325959 LLHIUPLUMASRLW-SVBPBHIXSA-N 452.558 5.240 30 40 JKEB COc1ccccc1CN/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 20761401 BRZCMLRGYBKWJG-LQKURTRISA-N 475.386 6.314 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1ccc(C)c(C)c1 22568279 DWZIDZAHBGREID-MNEJGJRCSA-N 460.574 6.645 30 40 JKEB Cc1ccc(N2C(=O)C3(CCCCC3)[C@H](N3CCOCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 33435847 BMGGHFQDJMAFJW-USETWSQJSA-N 475.677 5.360 30 40 JKEB CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 35973792 KXVVEVYGAVLCCG-XADOIVSYSA-N 475.585 5.494 30 40 JKEB Cc1ccc(-n2c(N/N=C\c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 38196045 WXQTUTUFTDYIGD-WKIKZPBSSA-N 479.005 5.706 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4C)cnn32)cc1 44858887 UUCGGJNCYHLMED-DEOSSOPVSA-N 456.546 5.111 30 40 JKEB CCCCCOc1ccc(/C=N\c2ccc(/N=C/c3ccc(OCCCCC)cc3)c(Cl)c2)cc1 96593005 YQLPULFVUJRTHY-BDZLSRGKSA-N 491.075 8.979 30 40 JKEB C#CC1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@H](c5ccccc5)[C@H]1C2([C@@H]3c1ccccc1)[C@@H]4c1ccccc1 100282390 APLDYJHJWKOWPY-AXOAZQIESA-N 494.638 6.151 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(Oc2ccccc2)c1 102449821 QUTCSFQQCFJICS-RUZDIDTESA-N 477.564 6.159 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 102507666 HQLIABGYUMNZAH-AYWGPLOBSA-N 454.551 5.848 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2cccc(F)c2)no1 102570837 NFQUKNJLCQCKCB-YDJIHCHBSA-N 499.336 5.500 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(F)cc1 107632613 QHDUEIBUUPBBPB-UHFFFAOYSA-N 451.354 5.132 30 40 JKEB COc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Cl 108225666 FLTSIKWQLFAKOA-OUGGDVFGSA-N 483.420 7.427 30 40 JKEB CCn1c2ccccc2c2cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@@H]4C)C3=O)ccc21 408852096 IDDLWIOUBGTASV-UZINSHTQSA-N 493.676 7.997 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 408911518 NSHVWCONFRSCFS-FMCGGJTJSA-N 460.715 6.036 30 40 JKEB Clc1ccccc1COc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1 408931591 NPUVUQCJPMKKPF-JVWAILMASA-N 485.809 6.269 30 40 JKEB CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@@H]1c1cccc(Br)c1 408988042 GRWPKFLBPNENMY-HXUWFJFHSA-N 470.392 5.092 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1C#N 409061467 XPGGEFGHLVGWKT-JAIQZWGSSA-N 456.951 5.634 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC(=O)O 409066451 NDPZNMDHQDFSHG-UHFFFAOYSA-N 494.584 5.287 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)c2C#N)C1 409078588 ITJTVFLVXJKMKB-DMKVLWIMSA-N 497.491 8.407 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc([N+](=O)[O-])ccc3O)c2C(=O)NCc2ccco2)C1 409079965 HECMNJNHUXPJEB-LNLSZRECSA-N 481.574 5.787 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Br)cc4)o3)c2C#N)C1 409084532 YDMQWQVNGZQZMN-JZNDDVEWSA-N 467.432 7.544 30 40 JKEB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409091598 RSCWDYPLTANCEP-MTJSOVHGSA-N 482.005 5.190 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409105632 NQFSHLVQLUYLRJ-ORBVJSQLSA-N 470.329 6.266 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N/c1ccc(C)c(C)c1 409155387 QZEYIQQJPZSZID-UREOFHMISA-N 480.973 6.539 30 40 JKEB C#CCOc1ccc(C[C@@H]2S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OCC 409161627 NSFPWQMSAUQAPN-RJCXMYEVSA-N 466.603 5.080 30 40 JKEB CCc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409183684 FPFJNWKFGMOZEV-AFUMVMLFSA-N 473.208 7.104 30 40 JKEB Clc1ccc(OCc2ccc(Br)cc2)c(/C=N/c2ccc(Oc3ccccc3)cc2)c1 409209806 HGQQUWISGQPGJD-STBIYBPSSA-N 492.800 8.224 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(Sc3ccc(C)cc3)cc2)SC1=Nc1ccccc1 409228883 GPWANZDPPNMNCF-MMKHHPBPSA-N 460.624 6.397 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2O)cc1C(C)C 409287107 YOPNIAOCZBXPKJ-UHFFFAOYSA-N 486.528 5.390 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(OC)c1OC 409330159 JRDKHCRBBBVAMF-VCHYOVAHSA-N 466.411 6.145 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccc(Cl)cc1 409337277 SZDNELKFMJERHM-HGNZHNJISA-N 471.003 6.192 30 40 JKEB O=C(CO/N=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1 409379249 WGIPWOFUBMYORY-ROTLSHHCSA-N 474.300 5.470 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1OCc1ccc(F)cc1 1531385620 ZIRCPSWWQXTNJK-OCSSWDANSA-N 494.482 5.572 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037875583 UZGJSQMBPNISRP-MKHKVULQSA-N 487.434 6.862 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)N(CCc2ccc(Cl)cc2Cl)C1=S 1441800 FSSCXSMXDLOYGV-IBGZPJMESA-N 496.847 5.202 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC 1457591 GWHOYQQGZOQEKU-ADXZGYQBSA-N 499.611 5.758 30 40 JKEB C=C(C)Cn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1775130 XTSGODBCRRQIAH-UHFFFAOYSA-N 477.073 7.190 30 40 JKEB CC(C)(C)c1ccc(OC2=CC(=O)c3c(OC(=O)c4ccccc4)c4ccccc4c4onc2c34)cc1 2026158 PRQRUPCPOVFHHD-UHFFFAOYSA-N 489.527 7.114 30 40 JKEB Cc1cc(C(C)(C)C)cc(C)c1SCCc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2277632 APBQEJFTMGBOHG-UHFFFAOYSA-N 463.623 6.014 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)c1 2304617 SWGPWYBLTQZMLJ-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)cc1C 2736310 KVHSCOLJRSPKIH-INIZCTEOSA-N 451.595 6.829 30 40 JKEB CC(C)(C)c1ccc(-c2nnc(SCCCCC#N)n2-c2ccc(Br)cc2)cc1 3339819 KTVPXWFRPFDORD-UHFFFAOYSA-N 469.452 6.780 30 40 JKEB CC(=O)OC[C@@H](C)CC/C(=N\O)[C@@H](C)[C@@H]1/C(=N/O)C[C@H]2C=C3C[C@@H](OC(C)=O)CC[C@@]3(C)C[C@@]21C 5339497 VNPROEGGWYTDKO-DMIQQJLOSA-N 490.641 5.357 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 6245879 OHRVVRFCMWBSCX-UHFFFAOYSA-N 453.542 6.466 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 8397053 GSYTXBOVGHKWGM-AREMUKBSSA-N 475.585 5.360 30 40 JKEB C=CCc1cccc(/C=N/Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c1O 8442479 YCARQPJYGJJOQC-BHGWPJFGSA-N 482.359 5.559 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccccc4)N(C4CCCC4)C3=O)c2C)cc1 8453566 XDYWURUGPCQAMD-PTGCCOHDSA-N 471.626 6.649 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9123661 KJSBMRIMFLYZGP-RUZDIDTESA-N 470.569 5.951 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)(C)C)cc2)cc1 9273072 LSKPQTZHCHDYGX-LGGPFLRQSA-N 452.598 6.972 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 9334033 SYLYYWCUJAKFLI-VWLOTQADSA-N 470.569 5.475 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1 9402907 UDPKEIVQLYVGEB-UHFFFAOYSA-N 491.661 5.327 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)c1 9424430 FFCOWNWVAYOWEQ-IPPBACCNSA-N 468.948 5.571 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1Cl)c1ccccc1 9462584 YECJESNZYXSILU-FQEVSTJZSA-N 458.728 6.430 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1cc(Cl)cc(Cl)c1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 9775667 RXMOWWVWTMPTTR-UHFFFAOYSA-N 494.462 7.884 30 40 JKEB Cc1cc(C)cc(-c2cc(/C=C/c3cccc(Cl)c3Cl)c(C#N)c3nc4ccccc4n23)c1 12566406 CHFCYOGEZQSZMD-ZHACJKMWSA-N 468.387 8.120 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 13805731 RYHPBFTXBYXFSA-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)c2C#N)C1 14271474 FSRYOJBLXAOILF-TZOMUSMUSA-N 450.416 5.578 30 40 JKEB O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccc(O)c(-c3nc4ccccc4s3)c2)c1O 15134298 BFEQTHUMDSGPAQ-YVNNLAQVSA-N 470.304 5.796 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)n2)cc1 16669714 UOJFZMFUMKLCLV-KKMKTNMSSA-N 488.827 7.795 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)cc1 16701026 SBCGIKXBKJUUOT-XMMPIXPASA-N 468.663 5.927 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(C(C)C)cc3)sc2NC(=O)Cc2ccccc2)cc1 16806594 DNQDCQNNZDSLLA-RDRPBHBLSA-N 468.626 6.869 30 40 JKEB Cc1c(OCc2ccc(Cl)cc2Cl)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O 28182600 QFXMEOSEUWCJDB-MYKKPKGFSA-N 464.348 6.989 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C(C)=O)cc1 28615365 GDBJEBZXZJDKJV-NPGCFZLRSA-N 486.062 6.707 30 40 JKEB CCOc1ccc2cc(/C=N\Nc3nc(-c4ccccc4)c4cc(C)ccc4n3)c(Cl)nc2c1 33387684 KQRAWSWUNMQUJF-MWLSYYOVSA-N 467.960 6.652 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)c2c1 35165127 RVHJOEGFZUXXBZ-VWLOTQADSA-N 488.490 5.276 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1cccc(C(=O)O)c1 35656438 JAWXIPSMUDHGHV-PGBYLALNSA-N 463.471 5.177 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N(CCCOC)C1=O 59143930 QJUIRAHWOJHUQU-NKDOTSDESA-N 456.567 5.492 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccc(F)cc4)c3C)sc3c2CCCC3)cc1 59248972 VURVAUGXKBETGV-KBVAKVRCSA-N 485.628 7.485 30 40 JKEB C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@](C)(COC(=O)/C=C/c3ccc(O)cc3)[C@@H]2CC[C@@]1(C)O 66124199 LXORINFASUBZBQ-JXZRNQGZSA-N 452.635 6.445 30 40 JKEB biogenic C=CCOc1c(Br)cc(/C=C2\C=C(c3ccc(OC)cc3)OC2=O)cc1Br 83260573 HXLPQGFOIXQZIN-OQLLNIDSSA-N 492.163 5.766 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(Br)c1OCC 96835979 NHINDKXXNJDPLE-WOJGMQOQSA-N 495.826 6.100 30 40 JKEB CC(=O)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 97951010 FACIJJHSDHKYKH-UHFFFAOYSA-N 481.208 5.567 30 40 JKEB Brc1ccc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)cc1 100507068 WEWBFIIQUCJXRY-FSJBWODESA-N 456.137 6.770 30 40 JKEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101308202 VAGFRBUJGBKBSG-JARLTICPSA-N 493.050 5.088 30 40 JKEB C=CCn1c(-c2ccccc2)c(NC(=O)c2ccc(OC)cc2)s/c1=N\c1ccccc1Cl 101360694 GKENBGNQEMPWKB-SGEDCAFJSA-N 476.001 6.549 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3cccc(OC)c3)sc2c1 102725631 UZAUSVIBPLAPFB-ZHHPLPSFSA-N 488.540 5.633 30 40 JKEB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/c5ccc(C)cc5)(c5ccccc54)[C@@H]3C2=O)cc1 105159968 VGBMPRHWWXXRDV-WYHRAMJMSA-N 498.582 5.957 30 40 JKEB CCN(CCC#N)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2Br)cc1 111411330 MWMJPPMTXZJLIK-QURGRASLSA-N 481.148 6.275 30 40 JKEB Cc1cc(NC(=O)[C@@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)no1 215719299 CCSIEKATJQLQAV-QYJQOTDOSA-N 462.962 6.254 30 40 JKEB CCCCN(CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1 408702579 KMHLNAYHHFCQPG-GGXMVOPNSA-N 498.639 5.497 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 408862023 WNNHQYIDHKDYAL-KSEXSDGBSA-N 496.394 7.027 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 408914389 USMBLAMQIYAXMD-YCJCGMCGSA-N 475.570 6.876 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 408931600 NSXBOVJRQJYEHR-LQKURTRISA-N 471.384 6.168 30 40 JKEB Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccccc1Br 408995432 CPYCSRZKBHDUFK-RPPGKUMJSA-N 481.419 5.389 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3cccc([N+](=O)[O-])c3)sc3c2CCCCCC3)c1 409013478 KMOXVXRUMCYGRA-JVWAILMASA-N 461.587 6.935 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OC(C)C)S/C1=N\c1ccc(C(=O)O)cc1 409060024 UPRXENGTJMRKOY-RVFNTIOESA-N 489.391 5.558 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCc1cccc(F)c1 409074271 YXXRDNLFRDLGOL-UHFFFAOYSA-N 488.555 6.270 30 40 JKEB C=CCOc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409284167 TYFUPMCGXNEAEI-UHFFFAOYSA-N 471.516 6.410 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1O 409290022 JMTNMGAKYJOXHF-UHFFFAOYSA-N 473.838 5.332 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(F)cc1 409302580 GKQWFMDWAJSYEW-UHFFFAOYSA-N 467.342 5.269 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1c2ccccc2cc2ccccc12 409305394 MXEKOHBYSVBRIR-UHFFFAOYSA-N 465.512 6.998 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)C 409314702 GWJQSNQSWOZOQP-MRXNPFEDSA-N 485.426 5.408 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409365473 XIHDTAFRDACYMG-UHFFFAOYSA-N 474.731 5.524 30 40 JKEB N#Cc1c(/N=C/c2ccccc2OCc2ccccc2Cl)oc(-c2ccco2)c1-c1ccco1 409381583 HDPQCHLNKBBMGF-OKCVXOCRSA-N 468.896 7.654 30 40 JKEB O=C1C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)c2ccccc21 409390136 BSUUSAZURRKEBU-UHFFFAOYSA-N 464.271 5.399 30 40 JKEB Cc1cccc(COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2Cl)c1 409402845 JQDAYJOKHWDGFJ-UHFFFAOYSA-N 479.967 6.487 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1cccc(C)c1 1531275233 JIXUGGBJKGSRIN-CIRUFVMISA-N 463.379 5.654 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 676381 JAALSTVHRVYLRH-QHCPKHFHSA-N 450.966 5.591 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 723858 ZEBCRDDFRDRFPS-DEOSSOPVSA-N 465.977 5.696 30 40 JKEB C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 2598022 ZLERBNIWJITWCA-DQSJHHFOSA-N 471.630 6.019 30 40 JKEB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 3347392 LOTOEFAUFRXGLE-QGZVFWFLSA-N 473.989 5.638 30 40 JKEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 8951264 JWLIHRJEOIMWEP-QQZPLFJDSA-N 465.000 5.044 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 9043406 UYSDIKODMBVXIQ-OAQYLSRUSA-N 460.942 6.041 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(SCc3cccc4ccccc34)s2)n1 9244956 VFGNTDXCSVWAKK-KRWDZBQOSA-N 468.654 5.717 30 40 JKEB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O 9323301 DYOMCPZATCSXNW-ZVHZXABRSA-N 497.576 5.429 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9512481 WEAYMMFRDWTZJH-QFIPXVFZSA-N 484.335 5.930 30 40 JKEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccccc2)cc1 9581084 UXPZXIAEXATNPP-PQHDRGKASA-N 477.561 5.385 30 40 JKEB C=CCN(C(=O)CCc1ccc(-c2ccccc2)o1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9670994 PBSPFPPKODXQPP-UHFFFAOYSA-N 492.622 5.625 30 40 JKEB CCCCCCc1ccc(OCCn2cc(/C=N/NC(=S)Nc3ccccc3)c3ccccc32)cc1 9730621 BIPFCADXUVYADN-DFKUXCBWSA-N 498.696 7.164 30 40 JKEB COc1cccc(OCCOc2c(OC)cc(/C=N/Nc3nc4ccccc4s3)cc2OC)c1 9763110 XMPPOZNZDMURHR-WGOQTCKBSA-N 479.558 5.226 30 40 JKEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(OC)cc2)cc1 9763437 ZQSHHPFARZRPOR-PNJMJVHGSA-N 493.560 5.003 30 40 JKEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1-c1ccncc1 9793426 NLJQCZDWGXBWEG-GOSISDBHSA-N 492.655 5.119 30 40 JKEB CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c1 9851094 PCBQVCYTZRFLQT-MLNTVTBVSA-N 473.598 5.288 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 12375943 CFWSLHYNPHUMPV-GSLIJJQTSA-N 470.359 6.403 30 40 JKEB Cc1ccc(OCCOc2cccc(C(F)(F)F)c2)c(/C=N/Nc2nc3ccccc3s2)c1 13514434 OSSGIOGLRZXUHZ-RWPZCVJISA-N 471.504 6.527 30 40 JKEB Cc1cc(C)c2cc3c(nc2c1)S/C(=N/c1cccc(C)c1C)N(CCN1CCOCC1)C3 13562163 BVMCUINRUYUFMI-ORIPQNMZSA-N 460.647 5.396 30 40 JKEB N#CCC1=C(c2ccccc2)N(Cc2ccccc2)C[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 13617511 GAAKXEADJLUSGG-JSOSNVBQSA-N 468.600 7.110 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1/N=C/c1ccc(-c2ccc(F)cc2)o1 13648642 ZVACYVGSORSOJK-ZSOORSCXSA-N 492.528 6.720 30 40 JKEB O=C1N/C(=N\N=C\c2c(O)ccc3ccccc23)S[C@H]1Cc1ccc(SC(F)F)cc1 16713115 ZMEMPRRFEYAFJN-BPDXMKQKSA-N 457.527 5.024 30 40 JKEB CCCCSc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc(C(F)(F)F)c1C#N 16733327 CEKQAWPPMUVQIP-UHFFFAOYSA-N 476.951 7.764 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 16734161 PREJAPNFMPUIEN-GGAORHGYSA-N 469.965 5.276 30 40 JKEB N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20440611 DQUOIHKMGRCZEV-UHFFFAOYSA-N 465.513 5.033 30 40 JKEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cc(-c2ccccc2)nc2ccccc12 30679068 MKHOJSFTHKYIJP-UHFFFAOYSA-N 498.608 5.405 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cc(Cl)cc(Cl)c3O)sc2-c2ccccc2)cc1 59484366 ZMGKMMFSFXYRIG-LGJNPRDNSA-N 454.382 7.244 30 40 JKEB CCCCCCCCCCCCCCOC[N+](C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 68576516 XPIRPROBPQWQAF-UHFFFAOYSA-O 490.837 9.239 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OCC 101014683 IHPKIIKNDZUZED-WLVMFVESSA-N 465.637 5.499 30 40 JKEB C1=C(N2CCOCC2)/C(=C2\SC(=N/c3ccccc3)/C(=N/c3ccccc3)N2c2ccccc2)CC1 104311461 NCJVLFFKSDUQSL-BONDXUSUSA-N 492.648 6.922 30 40 JKEB Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C 105262039 LDTJLMXPRPQLOJ-RFUGJTQQSA-N 466.629 6.526 30 40 JKEB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc2n1Cc1ccccc1C#N 106683591 AWBQMSUXGIKJAN-WGARJPEWSA-N 498.007 6.760 30 40 JKEB CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C 118918671 SKYIWOGZYIRINV-OLAQNHNWSA-N 483.737 6.578 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/C3=C[C@@H]4C(=O)c5ccccc5C(=O)[C@@H]4C=C3)c2C)cc1 408744189 XHNDHTIMYLDRPZ-HZVWFVPSSA-N 464.521 5.065 30 40 JKEB CCOc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1Br 408763074 HERJDPACPMVGBB-YBEGLDIGSA-N 482.197 5.502 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@@H]4C)C3=O)c2C)cc1 408866556 HZRAPGXWXOXFRZ-GDCBJEHISA-N 483.681 7.585 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccc(Cl)cc1 408872903 KXJCQYALQIWKTA-FMCGGJTJSA-N 499.419 6.781 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1c(C)cccc1C 408907896 QAQDLYDFPKWWEQ-YQMVTHACSA-N 467.594 6.378 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1cc(C)ccc1C 408911218 ZHUNRUUJLPRYIR-MVTOYSBASA-N 485.609 5.945 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccc(C)cc5[C@@H]5C=CC[C@@H]54)cc3)cc2)cc1 408945790 XISOCZQDWFKPEN-SHWMFYHASA-N 484.643 8.460 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3c(O)ccc4ccccc34)sc3c2CCCCCC3)cc1C 409014104 MBVFQHPTFUSDGX-FDAWAROLSA-N 482.649 7.886 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1Br 409019394 RXXGWUORTOWQRT-JYRVWZFOSA-N 461.175 5.221 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409160275 FQCWPBRYRXUACK-MFPWBIPMSA-N 499.792 5.213 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OCC)c2)cc1 409208768 BYZCBADTZUZIHQ-JFLMPSFJSA-N 488.809 7.230 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)ccc3O)cc12 409296080 GZGBPJXEZGMARV-UHFFFAOYSA-N 490.313 5.169 30 40 JKEB COc1cc(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1C(C)C 409308831 ZEJWEACXFQMOOA-UHFFFAOYSA-N 456.384 5.605 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC 409339297 GZIHXKKVNLPLAK-PDGQHHTCSA-N 476.417 5.601 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OCC 409349572 VPHODYMHOKWKAL-NDENLUEZSA-N 494.465 6.925 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1cccc(C)c1 409360558 AYNYRRYEHOMKMP-UHFFFAOYSA-N 471.424 5.550 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 409362082 QZKSLJHLVUYGAG-UHFFFAOYSA-N 463.003 5.421 30 40 JKEB C=C1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@@H]3[C@H]12 2049238345 IQNLADADEQVSMP-YLYUWUTISA-N 450.619 6.353 30 40 JKEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 2624314 XUFKGIJSTIETNW-QFIPXVFZSA-N 474.417 5.388 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 2757634 GOXPZNDMCLBCHX-HRFSGMKKSA-N 494.006 6.717 30 40 JKEB CCCCCCCCOc1ccc(NC(=O)c2ccc(I)cc2)cc1 3096367 KYSFVIVEIYAZNO-UHFFFAOYSA-N 451.348 6.283 30 40 JKEB N#CC(Cc1ccccc1F)(Cc1ccccc1F)c1nc(-c2cc(F)ccc2F)cs1 3338943 MPRPQMYGZOJZCQ-UHFFFAOYSA-N 452.476 6.613 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC3CCCCC3)c2C#N)cc1OC 8445845 YMBCUJDSKODQRF-UHFFFAOYSA-N 458.627 7.285 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 9234558 GWEXYINVCUGRMO-OGLMXYFKSA-N 491.511 5.763 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9506873 UXMBLEYEMUYHSY-OAQYLSRUSA-N 497.345 5.317 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccco3)CC2=O)N1 13080599 OTXBAJSCQCHBPF-GKVSMKOHSA-N 473.960 5.637 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 13573989 STDOSAOVNMZJCW-UHFFFAOYSA-N 451.507 6.468 30 40 JKEB N#Cc1c(NC(=O)/C=C/C(=O)Nc2ccc3cc[nH]c3c2)sc2c1CC[C@@H](c1ccccc1)C2 13577300 ZMJROMVOCHUOEG-GNISGLHKSA-N 466.566 5.507 30 40 JKEB COc1cc(Br)cc(/C=N\c2ccc(O)c(-c3nc4ccccc4s3)c2)c1O 15134306 RXOKBEYCNVUYEI-KSEXSDGBSA-N 455.333 5.896 30 40 JKEB CC(=O)c1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c1 15867225 XFHCWOLBXWQINE-MHZLTWQESA-N 455.514 5.101 30 40 JKEB Clc1ccc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)cc1 16490568 WAKGUYGRUHVALM-PKAZHMFMSA-N 473.968 5.965 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(OC)c1 16678452 ONURHFHXZKTKAP-VEILYXNESA-N 467.679 6.295 30 40 JKEB N#Cc1ccc(CSc2ccccc2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 16698635 WGMUOEYISPYNCM-UHFFFAOYSA-N 472.353 5.348 30 40 JKEB C/C(=N\[N+](C)(C)C)[C@@H](c1ccccc1)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 17187179 FYJGGEBTIOIPKI-SOWZDXAMSA-N 457.641 7.415 30 40 JKEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3cccc(Cl)c3C)S2(=O)=O)cc1 20558804 BTBACDGXIMYYIS-OEAKJJBVSA-N 452.963 5.443 30 40 JKEB COc1ccccc1CN/N=C/c1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 20763550 RNCLBJXSVQTJMF-WKULSOCRSA-N 452.385 6.437 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1O 22571039 RMNGJXCIEGDQLO-GBYSFBBLSA-N 462.615 6.616 30 40 JKEB COc1cccc(/C=C(\C(=O)c2ccc(Br)cc2)c2nc3ccccc3o2)c1OC 27025974 GWTYLQYZMSLMHK-NBVRZTHBSA-N 464.315 6.031 30 40 JKEB ClC1=C(/C=N\N2CCN(/N=C\C3=C(Cl)c4ccccc4CC3)CC2)CCc2ccccc21 31670188 NLLWJUYFKKEIHI-LZUTUTKMSA-N 465.428 5.768 30 40 JKEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1 34764838 FDMIAZVZBYZVBW-LSFURLLWSA-N 461.212 5.153 30 40 JKEB CCOc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccccc1C#N 59135029 KYLSNBXFXMTRFD-LPYMAVHISA-N 485.471 5.182 30 40 JKEB COc1cccc(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)c1O 59463796 AMIWAOKAUVUMII-VULFUBBASA-N 459.527 6.467 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(Br)c1O 96835978 UWEMHZFTJKRPJL-OVCLIPMQSA-N 453.745 5.017 30 40 JKEB Cc1cc(C)cc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 100111396 KWFHRKSXFIVLKZ-QNKGDIEWSA-N 461.008 8.832 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3nc(SCc4cc(Cl)ccc4Cl)sc3c2)ccc1O 100455391 RPAATMOOYPFXGG-YSURURNPSA-N 490.393 7.260 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 102138863 GSPJZDJNLQYEPW-CNPBBGJZSA-N 475.614 6.433 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102541839 QNDZYNSYEJQHJY-NHFXJNLRSA-N 473.743 5.664 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C 102798584 HRBQICAHYBYXIE-SELCWUDQSA-N 496.610 5.223 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(F)cc3)sc2c1 102875533 XJUWHFZECYYGEB-IAMBOQNYSA-N 458.514 5.679 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1OC 102933232 HEDWBVVMZCQJCJ-WOOAAIBNSA-N 484.961 5.057 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 408533279 XUNMKCMRZSNAMF-JOSMFYORSA-N 479.388 6.814 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN(C3CCCCC3)C3CCCCC3)c2C#N)C1 408583708 WVNFIOWSUIMTNN-LJQANCHMSA-N 455.712 6.677 30 40 JKEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OCc2ccccc2F)cc1 408594197 SVKLLDQUTMNPBF-MUFRIFMGSA-N 473.504 6.271 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cc(C)ccc2C)c1 408668662 VILDSSRNUXOGAF-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB Cc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1C 408760305 WIMSWFLCRMQPBU-XKZIYDEJSA-N 494.458 6.674 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C 408793595 PPKUKYSVYLSRAO-HSZRJFAPSA-N 493.390 6.142 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O 408832953 SJMWASVRKHJMJF-AQTBWJFISA-N 498.844 5.190 30 40 JKEB COc1cc(C)c(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1C(C)C 408864874 AAUIODYKXHSNPJ-IMJOSGIJSA-N 462.659 7.310 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Cl)c1OCC#N 408913580 MZUGPCOYQOGHGO-MBTHVWNTSA-N 479.989 6.194 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)c2ccccc12 408913797 UELDCNHUAFVMSR-VXQSOKKJSA-N 458.627 7.259 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Br)cc1 408930672 ALWBGTGCFJPMPL-MTDXEUNCSA-N 495.417 6.014 30 40 JKEB Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408945289 NVQJBFZCMOGWQE-KSEXSDGBSA-N 478.717 5.801 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(C)cc4)NC3=O)c2C)c1 408964827 SQRIAVKENBOWFJ-HZHRSRAPSA-N 459.571 5.471 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1cc(Cl)ccc1Cl 408966193 NMYVBZWFWZCWJE-KEBDBYFISA-N 460.361 6.432 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2ccc(N3CCCCC3)cc2)sc2c1CCCC2 409051714 DSPFQXJIUJONSL-TWKHWXDSSA-N 457.643 6.298 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)cc1 409067638 QFTDLTYHOLSWAG-SRZZPIQSSA-N 474.292 5.873 30 40 JKEB CC[C@H](C)c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 409104872 KLOUCRBEQHDSBC-KKBVUKDESA-N 458.137 6.023 30 40 JKEB CCOc1ccc(/N=C/c2c(OCC(=O)Nc3ccc(C)c(Cl)c3)ccc3ccccc23)cc1 409208330 ARSYZIRXSKZXCX-OCSSWDANSA-N 472.972 6.968 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1c(OS(=O)(=O)c2ccc(Cl)cc2)ccc2ccccc12 409208980 BIWSJUZWXGSGNR-JFLMPSFJSA-N 470.377 6.973 30 40 JKEB CCOc1ccc(C(=O)O)cc1C1C2=C(CC(C)(C)CC2=O)N(CC)C2=C1C(=O)CC(C)(C)C2 409218329 ICAKQZPNYKDRCT-UHFFFAOYSA-N 465.590 5.489 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)S/C1=N/c1ccc(F)cc1 409242096 LTNRSLFTGXBWQH-MUYGMBNBSA-N 496.991 6.691 30 40 JKEB Cc1ccccc1NC(=O)COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1 409265041 MIWPEIWWXWXLFV-UHFFFAOYSA-N 457.526 5.141 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OC)cc1C(C)C 409300249 VJZWDDAYSHXTQE-UHFFFAOYSA-N 486.528 5.303 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccc(Cl)cc1 409356031 DQHUTYWSJDOWFJ-UHFFFAOYSA-N 470.982 5.081 30 40 JKEB N#Cc1c(/N=C/c2ccc(I)cc2)oc(-c2ccco2)c1-c1ccco1 409379080 VEBUNWJXSPEGJR-FSJBWODESA-N 454.223 6.026 30 40 JKEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409402477 IHRRQZOQPKPCPU-HNNXBMFYSA-N 496.350 5.193 30 40 JKEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)ccc1OCc1ccccc1 719017 STQTWKAZEVLPIK-GDLZYMKVSA-N 476.576 6.695 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 844165 OXHMRPPZHMBOFF-HXUWFJFHSA-N 492.410 5.109 30 40 JKEB COc1cccc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)c1 1459005 GHHAOZBZPUPKGM-GPNASLBKSA-N 494.635 6.950 30 40 JKEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@H]2C)C3=O)cc1OC 2129904 XALGFQUQBPXFIW-QWKVUHSCSA-N 484.504 5.289 30 40 JKEB biogenic Cc1ccc(/N=C(\Nc2ccc(C)cc2)[C@@H](C)CN(C(=O)c2ccccc2)c2ccc(C)cc2)cc1 8809643 OIIXKAWGHOFEQA-SANMLTNESA-N 475.636 7.737 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(Cl)cc1Cl 8821148 BNZYKTAZDITYPG-RZNTYIFUSA-N 451.684 6.557 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 8836966 BSGWCFOABWIIMP-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 8837636 VKGJHQPADBSWDO-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(SC(F)F)cc1 9443273 BOLRWJUTXFRBPX-IZCPIVSHSA-N 497.564 5.136 30 40 JKEB COCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc(SC)cc1 12622141 PNLQGLKGCCJXIZ-BBOJAAIDSA-N 452.432 5.675 30 40 JKEB COc1ccc(/N=C(/Sc2nc3ccccc3s2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 13633990 GVGYTFBTJODSRJ-LSDHQDQOSA-N 466.500 5.992 30 40 JKEB C[C@@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 14076526 XUCXYSOFXXBKTK-OAQYLSRUSA-N 486.572 5.293 30 40 JKEB CC(C)COC(=O)c1ccc(/N=C\c2ccc(/C=N/c3ccc(C(=O)OCC(C)C)cc3)cc2)cc1 18140663 FZFMLVRMAJJQOL-XEUGNBHESA-N 484.596 6.813 30 40 JKEB COc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2 19890674 RSYZLTJXDCWBLH-UHFFFAOYSA-N 471.981 5.119 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 19892321 ATMLVPNWUXFMOK-NFQMXDRXSA-N 493.575 5.548 30 40 JKEB N#Cc1c(N2CCN(C(=S)Nc3ccccc3)CC2)nc(-c2ccccc2)c2c1CCCC2 20827212 BSOCYHREKMXDNS-UHFFFAOYSA-N 453.615 5.018 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C 85907157 PPCBNQNNGKVDBA-ZIKZAVCNSA-N 477.649 5.238 30 40 JKEB C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 95910574 UMTABACRBSGXGK-ZAVAKTSASA-N 458.727 6.517 30 40 JKEB biogenic CCCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(C)cc3)cnc21 97952364 PNVQIHRQXNRPTB-UHFFFAOYSA-N 453.590 6.012 30 40 JKEB C/C(=N\Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc2ccccc2c1O 100814257 VDEIAJPLCWGWLO-OKCVXOCRSA-N 483.369 6.754 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102562688 KPWNVBQKCNZPAV-NPJIAGGLSA-N 468.509 5.551 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1 102698021 ILVRBUKVKRGZQG-ONQGDUAMSA-N 492.660 5.356 30 40 JKEB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(/N=C/c4ccc(Cl)cc4)cc3)o2)c1 104299830 XWYKTWBBCGWSHV-VULFUBBASA-N 462.962 6.180 30 40 JKEB C1=C/C(=N\c2ccccc2)C=C2C1=N[C@]1(c3ccccc3)C[C@@H](c3ccccc3)C=C(c3ccccc3)N21 108233309 SXLNDPHCVCMBHL-JBLHTTLUSA-N 489.622 8.051 30 40 JKEB C=C1CC[C@@H]2C(C)(C)[C@H](OC(=O)/C(C)=C\C)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 225415526 RXCOPEUPNGTASP-ROMAKFQXSA-N 464.602 6.459 30 40 JKEB biogenic,in-vitro CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccnn5-c5ccccc5)C(=O)[C@@]4(C)CC[C@@H]32)C1 225597247 PGGFCLMQRKOKDA-HVCDHJDDSA-N 484.640 6.329 30 40 JKEB O=[N+]([O-])c1cc(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(Cl)cc1Cl 408732025 OFBLJGMXVODZBH-VJVWGREKSA-N 450.097 5.923 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S1 408739588 YBRZOSZXHNWKFA-QFEZKATASA-N 490.003 6.991 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCc1ccccc1 408752456 IAEKVSWHXWHABB-HYARGMPZSA-N 450.947 5.819 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccccc1OCc1cccc(Cl)c1)Nc1ccc3ccccc3c12 408807393 CHIQDONNJGCOOJ-PMERELPUSA-N 465.980 7.746 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc21 408825109 RIRQYLGBXOTNAY-OCSSWDANSA-N 499.636 6.456 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC#N 408863529 PAURDSSTOOQTDP-OKOYACJDSA-N 461.587 5.780 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc13)C1=C(CCCC1=O)N2 408894842 GIGYKCVNBQMCSN-UHFFFAOYSA-N 467.525 5.299 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc12 408911923 OZIMAKQNYQVDMN-AGPWXHRDSA-N 464.590 7.043 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N2CC(C)C)cc1 408912112 LTPBRBSTJKSEIN-MJPIBHRASA-N 485.436 7.822 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OC)c(OC)c2)C2=C1CCCC2=O 408920704 KQKCFTHTGFPACB-UHFFFAOYSA-N 474.395 5.290 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c1C 408967795 SDOXXDUKOWFVSR-UUYOSTAYSA-N 470.425 6.855 30 40 JKEB C=CCc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc(OC)c1OCc1ccccc1 408967976 YIJKGILTSXAYPH-KOEQRZSOSA-N 486.593 5.903 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc4c(c3)OCCO4)c2C(=O)NCc2ccco2)C1 409086647 AFHLPIATSWPIRF-AQCJKUNZSA-N 478.614 5.944 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N/c1ccc(Oc2ccccc2)cc1 409099094 RYGUTEBDVPIDQE-WSDLNYQXSA-N 494.126 6.302 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cn(CC(=O)OC)c3ccccc23)C1=O 409136921 UBDUIWQAECGXPX-NDENLUEZSA-N 496.972 5.011 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409215581 BQCIEDTXXHHVKZ-MZJWZYIUSA-N 481.390 6.151 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)o2)cc1 409244765 IISIAGRASSGBNS-UDWIEESQSA-N 452.919 5.587 30 40 JKEB CC1CCN(c2ccc(/C=N/c3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CCCC4)o2)CC1 409275806 XBEMOQJTJWTWFT-LQKURTRISA-N 482.049 7.113 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(Cl)c1 409281817 ONGBVTKCVDPRPH-CYBMUJFWSA-N 462.775 5.434 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC 409291589 YAHHHCPCSDSSKY-UHFFFAOYSA-N 487.943 6.143 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)s1 409335668 LGLXWZJUNDNNIB-RADKZQMHSA-N 469.595 5.393 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N\c3ccccc3I)c2)cc1C 409369471 BXOHEDPCHKSOLX-QFEZKATASA-N 484.337 5.676 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(C(=O)O)cc1 2037879815 RJBGLBHTUHGGRR-ASDGIDEWSA-N 467.392 7.870 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2Cl)cc1OC 678941 OVOWDFHDMRVDDJ-QYBDOPJKSA-N 496.003 5.670 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cc(Br)ccc1O 847512 UDWJDMMLGXFQOR-CTNGQTDRSA-N 450.332 5.197 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 870823 RRQCVCDTEKXGHI-DEOSSOPVSA-N 467.949 5.069 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1431257 DRXJMGOZDSMJOZ-FQRUVTKNSA-N 490.024 6.507 30 40 JKEB O=C(C[n+]1ccccc1Cl)c1ccc(Oc2ccc(C(=O)C[n+]3ccccc3Cl)cc2)cc1 1595213 UMUYZAKGOGTGPA-UHFFFAOYSA-N 479.363 5.127 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OC 2425191 VVZJDXFKWOWWCL-QHCPKHFHSA-N 474.900 5.165 30 40 JKEB COc1ccc2c(-c3ccccc3)cc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)nc2c1 3323903 FJFZYHPTQFCGAH-LQKURTRISA-N 480.633 6.883 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(F)c2)cc(OC)c1OC 4036139 FCZJVVSBRTZKAT-CBZJRKILSA-N 474.532 5.831 30 40 JKEB N#CC1(C#N)[C@H](c2cccc3ccccc23)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 4042510 VUDQJAJDKPIEDG-NHKHRBQYSA-N 451.529 6.124 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c(C)c1 6195300 XFCAPSOCQMEQGR-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3ccccc3F)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 6245541 KXMGXIIFFUFPFI-AJBULDERSA-N 495.606 5.968 30 40 JKEB CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC 8221080 BYKYTXUAKJDVPV-UHFFFAOYSA-N 492.873 11.477 30 40 JKEB biogenic,in-vitro C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nnc1-c1ccccc1 8763891 YZEKUWGUCWMDLE-UHFFFAOYSA-N 482.034 5.563 30 40 JKEB COc1ccc([C@@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1OC 8791783 FXMZZZYDOILILP-FQEVSTJZSA-N 475.585 5.361 30 40 JKEB biogenic CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 8996303 CFABRAFHUPZURQ-HSZRJFAPSA-N 498.560 5.428 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9177410 WSMBYHKACGRJKT-NRFANRHFSA-N 478.570 6.403 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 9271205 CXAYYHUOIDECIX-JOCHJYFZSA-N 490.512 5.236 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1Cl 9271299 UVEATMPTROBDBJ-JOCHJYFZSA-N 483.351 5.566 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9334038 NRRQQQSWZWFHQP-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)COc1ccccc1 9425606 PPYYJUQCYNOBMR-UHFFFAOYSA-N 483.571 6.760 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@](=O)Cc3ccc(Cl)cc3)n2)cc1 9433966 YUGNAEWWHMWKBQ-YTTGMZPUSA-N 458.970 6.257 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(Br)cc2)cc1C 9460994 UQSIZZJCVVKZQB-SFHVURJKSA-N 485.359 5.006 30 40 JKEB N#Cc1c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)sc2c1CCCC2 12377717 AYCJYEJEKQKIDB-UGSMRDLSSA-N 486.622 5.663 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 12870681 PNDHMMQVMNVWPV-QATLPOCJSA-N 484.765 7.568 30 40 JKEB biogenic COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 13879986 XRNINCMWZVAKMZ-PNJMJVHGSA-N 477.561 5.037 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14133472 VHZOUWCUUZGSHH-UHFFFAOYSA-N 491.642 5.514 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC 20028462 SASCIIOBTMOUHV-UHFFFAOYSA-N 472.025 6.111 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 20633218 RZCDYPVZTNMGEB-RUZDIDTESA-N 461.562 5.488 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1csc(-c2ccc(Cl)cc2)n1 23983775 FXCKKCJLMRUZCY-UHFFFAOYSA-N 485.034 6.121 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OCC 33362733 RKPQMDQQWNBZRH-ODLFYWEKSA-N 498.815 6.847 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1cccc(Br)c1 59105953 MNRNZYXVISNURO-RGVLZGJSSA-N 470.367 5.887 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1 59506165 OHQUVXOAYGSEAL-KDSGZEPYSA-N 473.576 7.223 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 59514360 CRCYFHAWXYJKKV-PXLXIMEGSA-N 489.509 5.104 30 40 JKEB COc1cc(/N=C/c2cc(Br)cc(OC)c2O)ccc1NC(=O)c1cc2ccccc2o1 98086862 ZBOKCDFVRIMLDL-LGJNPRDNSA-N 495.329 5.921 30 40 JKEB Oc1ccccc1/C=N/c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 100501686 MIJDKHNIXLAXCG-FOKLQQMPSA-N 474.685 6.209 30 40 JKEB CCOC(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1 100836592 LJDQEVZLJOBEHR-NFFVHWSESA-N 492.988 5.480 30 40 JKEB O=C1[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@@]1(c3ccccc3)C(c3ccccc3)=CC(=O)[C@H]21 103939762 HGWLPGPBSWNKOD-HCACAHHJSA-N 464.564 6.647 30 40 JKEB COC1=C(OC)C(=O)C(SC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O 104193246 VLFSNJNJZBREKT-WGEODTKDSA-N 478.739 7.645 30 40 JKEB CCOC(=O)C(C(=O)OCC)=C1SC(=N/c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1 104311430 DSIXTMBNWMGAHV-HJBHGHCOSA-N 499.592 6.038 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)cc1 110717254 LXOAWSKFYSGMHU-LGNDTLSISA-N 496.928 5.319 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)s1 137069722 OINRDCCQPQQJKK-FXNYWCHVSA-N 450.372 6.085 30 40 JKEB Cc1ccc(C)n1-c1ccc(/N=C\c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 408768570 HFNLIJFIEIMWJT-YUMHPJSZSA-N 493.392 6.857 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OC(=O)c3cccc4ccccc34)S2)cc1 408889424 GPZPUMWCSMIDCF-UQQQWYQISA-N 464.546 6.259 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N\c1ccccc1 408906341 ILMALEBESMQSOJ-YCJCGMCGSA-N 473.554 6.186 30 40 JKEB O=C1/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 408916284 AZYSTAVCSZLYKA-FULWLJFZSA-N 495.387 7.651 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)S/C1=N\c1ccccc1 408936197 OQNJTJNGYJAHGX-DSTPSKMHSA-N 488.657 5.801 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(Cl)c1O 408938117 KLAYAOBTDJNTBF-NMJJDOENSA-N 458.989 7.330 30 40 JKEB CCOc1cc(OCC)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br 408961279 MDBUNTZQYLHNOA-YBFXNURJSA-N 477.380 5.147 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2c3ccccc3cc3ccccc23)sc2c1CCCCCC2 408973087 YNUMVZXQWPISNO-QNKGDIEWSA-N 488.656 8.716 30 40 JKEB Cc1cc(C)c(COc2ccc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)cc2)c(C)c1 408979807 SJGQBSZPFPEUOZ-HNSNBQBZSA-N 494.704 9.113 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 408980694 SIZHDNXNEBONKY-UHFFFAOYSA-N 455.945 6.419 30 40 JKEB CCOc1ccccc1/C=C1\S/C(=N\c2ccc(C)c(Cl)c2)N(c2ccc(C)c(Cl)c2)C1=O 408988517 IFGRPVHVGPSZQE-NLPHIMFJSA-N 497.447 7.818 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3cccc4ccccc34)sc3c2CCCCCC3)c1 409012146 HTKOQWVLGJYMJM-ZCTHSVRISA-N 466.650 8.180 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409049937 RNCOVKVGHGUWAN-FYJGNVAPSA-N 468.361 6.395 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1Cl 409107940 YLZVAKBDUJTVMK-ORBVJSQLSA-N 470.278 6.441 30 40 JKEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3/SC(=Nc4ccc(C)cc4C)NC3=O)cc2)cc1 409210439 KBYTWBBBQZAEFZ-BUVRLJJBSA-N 499.592 5.299 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 409212836 RHMNRAQIGYFJJQ-ZMOGYAJESA-N 494.794 5.938 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409217058 NPCSENVMIFVFCY-BEJYLZJOSA-N 499.076 6.745 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(Sc2ccccc2)o1 409292359 DTCIKPXMHGBRIK-UHFFFAOYSA-N 497.963 7.090 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409293169 HCBABTVQPCGWIH-UHFFFAOYSA-N 453.885 5.357 30 40 JKEB CC[C@@H](C)n1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409295001 COZPPMITDVLURS-MRXNPFEDSA-N 479.422 6.264 30 40 JKEB CCOc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409296191 PYMQRLSEZCCGCT-UHFFFAOYSA-N 488.887 5.652 30 40 JKEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 409313777 IZPWWHQTXAIFFR-HNNXBMFYSA-N 484.394 5.300 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 409361067 OUUDYFVYDAVRTM-UHFFFAOYSA-N 454.621 5.027 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1C(F)(F)F 1531304778 ZXJBKCBUIXAZFN-BTQGWNRHSA-N 452.274 5.574 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 797843 BUEIXUZBPWSCKR-NRFANRHFSA-N 466.320 5.995 30 40 JKEB O=C1N/C(=N/N=C/c2ccco2)S/C1=C\c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl 1447194 LZUAHAMZFIZBOV-LHQUBTJVSA-N 482.905 5.014 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)sc2c1CCC2 2289226 WTPJOWQYVBLJCJ-VULFUBBASA-N 498.398 6.146 30 40 JKEB Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C\c1ccc(OCc2ccccc2)cc1 2353669 ATLAYYSADJPFQP-MXAYSNPKSA-N 455.370 6.002 30 40 JKEB CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 2415160 FXPVZSYSHWUOMC-MUFRIFMGSA-N 454.578 5.235 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)[C@]2(NC(=O)c1ccccc1F)C(F)(F)F 2415172 XUKXOPJYWNLUIO-QHCPKHFHSA-N 494.872 5.200 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2704105 GLRHYSAMQVHUIM-SANMLTNESA-N 481.504 5.140 30 40 JKEB COc1ccc(-c2nsc3c(SCC(=O)Nc4sc5c(c4C#N)CCCC5)ncnc23)cc1 7060097 CCCQTRCGNUBTMY-UHFFFAOYSA-N 493.639 5.305 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 8973755 WECBTFHORFDORD-OAQYLSRUSA-N 494.931 5.880 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 9041087 QMXAYBXONBFXTO-HSZRJFAPSA-N 488.540 5.925 30 40 JKEB COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2OC)cc1 9264197 BMBMLXQCENXSPO-MHZLTWQESA-N 469.541 5.916 30 40 JKEB COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 9264408 YPKHCSOWYPCLQL-JMQGSBJISA-N 495.535 6.487 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 9295702 YXSKQSPLSPLPCL-WQRHYEAKSA-N 494.794 5.912 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3sc(C(=O)c4ccccc4)c(N)c32)cc1 9358018 SYDOMQTVAIYALU-HXUWFJFHSA-N 458.583 5.771 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C2CCCCC2)cc1OC 9507950 QMAMNKXLSMHTAR-UHFFFAOYSA-N 477.590 5.070 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccccc1 9720634 GBZZXGMZFOZNIA-WAMJVRJTSA-N 469.566 5.388 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc([N+](=O)[O-])c4O)cc3)cc2)c1O 9948912 ZXFMVTCIUUPPAN-DPCVLPDWSA-N 498.451 6.208 30 40 JKEB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 12416298 MQOVEVROVZKYJE-DWXRJYCRSA-N 486.593 5.463 30 40 JKEB Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccc(C#N)cc6)c5)nc34)c12 13644026 VHSNAXPUNYMJQO-UHFFFAOYSA-N 498.518 6.251 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3c(-c4ccc(Cl)cc4)c(C)nn32)cc1OC 14163716 HNVOVOJWXHDDJT-HWRSSNJWSA-N 463.965 5.797 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)C1 15945571 WFELPIXASRSYHE-GBYSFBBLSA-N 451.035 7.555 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cc(OC)c(OC)cc3OC)sc3c2CCCCC3)cc1 15945613 LEQBFONHFNYWIK-LQKURTRISA-N 494.613 6.054 30 40 JKEB O=c1c(/C=N/Cc2cccnc2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1 18244556 FCRQVVDKUMAXDJ-MZJWZYIUSA-N 492.029 5.735 30 40 JKEB c1ccc(C(NCCc2c[nH]c3ccc(C[C@@H]4CO4)cc23)(c2ccccc2)c2ccccc2)cc1 20791506 XRPVTUJELVMDEK-GDLZYMKVSA-N 458.605 6.233 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(C)c2C)c1=O 28537298 UMVOYEZSWVQABZ-UHFFFAOYSA-N 457.397 5.240 30 40 JKEB CS(=O)(=O)/N=C(\O)[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1 34000075 YAWBFCPZMALJCE-VWLOTQADSA-N 466.603 5.784 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cc2cccc(OC)c2o1 35167072 NUTRDWXQEIXJTA-UHFFFAOYSA-N 464.547 5.015 30 40 JKEB O=C1N/C(=N\c2ccc(Br)c(Cl)c2)S/C1=C\c1ccc(N2CCCC2)o1 59138449 BUSQYWXCWDRFDZ-GDNBJRDFSA-N 452.761 5.187 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1 59193586 JUEYCXLFCQQDOF-UHFFFAOYSA-N 456.582 6.666 30 40 JKEB C=CCOc1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2ccc(OCC=C)cc2)cc1 59435451 VPHBAKSBMZJVSA-UPJRRAFRSA-N 467.569 5.193 30 40 JKEB Clc1ccc(-c2nc(N/N=C/c3ccc(OCc4ccccc4)cc3)sc2-c2ccccc2)cc1 59484217 NWONKQFSSRHZLP-ZCTHSVRISA-N 496.035 8.156 30 40 JKEB CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@@]21C 98181786 KQJSQWZMSAGSHN-QXWPFBKNSA-N 450.619 6.698 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)C(=O)Nc1nccs1 100097244 KPGBTDBBCXCXJM-QQUGTJAQSA-N 475.020 5.982 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3C)N(CCc3ccccc3)C2=O)Sc2ccccc21 100200962 OEOQGZYJLKDDCQ-GZCDXWOBSA-N 471.651 6.602 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1C(C)C 100988277 MNQYSBXHNSXMSB-NDEPHWFRSA-N 483.741 7.997 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC)C(=O)O)C2=O)cc1OC 101014948 FGTYSBPZOWEEFI-SZZFLCPMSA-N 493.691 6.278 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OCC 101015139 LVZMAEIWGUQKMF-YMNYDYPGSA-N 493.691 6.279 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 102735154 FSHBSARVZIPSHB-RPUIFAKWSA-N 459.929 5.285 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Br)cc2)cc1 102800244 MOBMIJLRNWUOEG-WOOAAIBNSA-N 499.386 5.157 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102891344 WCSFHLPGIJSOGT-NPJIAGGLSA-N 484.508 5.170 30 40 JKEB O=C1c2ccccc2C(=O)c2cc(/N=C3\C=C(c4ccccc4)[C@](O)(c4ccccc4)C3)ccc21 102943624 LROQIBNGELWOLC-DBSPLAECSA-N 455.513 5.910 30 40 JKEB CCCCCCCCCCCCCCCCCC[n+]1cn(C)cc1C[C@@H]1COC(=O)[C@@H]1CC 104167970 ZRCFGAHXKPBART-IXCJQBJRSA-N 461.755 7.316 30 40 JKEB CCc1nc(C)cc(NCC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1O 118915988 QMKTXPISAYWCEZ-XAPYVLTDSA-N 464.650 5.787 30 40 JKEB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118927139 QXRBICYAQPNZOP-SMBNDVHMSA-N 479.690 6.224 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3Cl)c3ccccc13)[C@H]1C=C[C@H]2C12CC2 253576071 VJLVDEFALQSOHI-ILKORQNGSA-N 490.390 5.528 30 40 JKEB Cc1ccc(/N=N\c2ccc(N=C[C@@H]3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 408529355 CSKIKUFQZOLBHT-DPKWMRNTSA-N 459.893 5.665 30 40 JKEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OCC 408565990 DMGZSZIXULLLIU-HSZRJFAPSA-N 468.579 5.266 30 40 JKEB CCCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1OCC 408725502 JHAZGXPRPAGYNQ-OQJTVLEQSA-N 486.637 7.300 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(Cl)c3)c2-c2ccccc2)cc1 408740711 DOOXNXTXZMTVQK-STKMKYKTSA-N 477.007 8.614 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408819976 SFQXCXIYTFHUCH-MUUNZHRXSA-N 497.978 7.761 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1O 408916292 BDXMTNBTCCCOAS-YVOCRCSPSA-N 465.487 5.096 30 40 JKEB Cc1cccc(COc2c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2Cl)c1 409040314 YGQYYYSWIZKEIC-IJFXDBOGSA-N 477.207 6.595 30 40 JKEB CC(C)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409078900 DVSBRHCSXFLMGQ-JXGPUUQSSA-N 458.671 8.025 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C2=C1CCCC2=O 409082502 SQRBLXRGAYEXKB-UHFFFAOYSA-N 489.484 5.339 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 409100247 TYDKTOYPFQDYBR-YSURURNPSA-N 496.148 6.084 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1Cl 409104025 CVYDLAQJHXVMFR-BRJLIKDPSA-N 461.305 5.720 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccc(F)cc1 409201346 LRKFTMLBZZAQOS-AFUMVMLFSA-N 475.301 6.159 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCc1cccc(Cl)c1 409212816 RENSAZVLHAAVOJ-VULFUBBASA-N 474.782 6.839 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)S/C1=N/c1ccc(F)cc1 409232368 OHKICDRTWLDUPW-MNEJGJRCSA-N 476.573 6.346 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S1 409238188 LYXYULUMODRDAM-HYARGMPZSA-N 477.973 5.558 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c(C)n1-c1ccccn1 409245079 NBQYFZCUTBXKBX-QLQJGXFRSA-N 458.587 5.272 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O 409258074 SZNOJHRZQMDHGW-UHFFFAOYSA-N 499.051 5.300 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCC4)cc3C)cc12 409279497 HBKMFLFFHVTIAD-UHFFFAOYSA-N 478.552 5.609 30 40 JKEB CC[C@H](C)Oc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409282729 QFSBKUTWXMCWRW-NRFANRHFSA-N 483.612 6.563 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1O 409296263 SQARWJAIQRORBF-UHFFFAOYSA-N 481.508 5.143 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Cl)c(C)c1 409302411 IOCPRSPNFJXUIA-OAHLLOKOSA-N 497.824 6.307 30 40 JKEB CCOc1ccc2ccccc2c1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409305923 XSCZJHDFTQRPRV-UHFFFAOYSA-N 489.531 6.252 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1 409331958 ITMVSBRYCCLYKI-UHFFFAOYSA-N 495.333 5.470 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccc(Cl)cc1 409357527 QRGWAHFQSQXGEY-UHFFFAOYSA-N 482.034 5.947 30 40 JKEB CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2ccccc2F)c1 1531385055 RUBCTGXTNRUAHG-BIZUNTBRSA-N 492.554 5.730 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(C)c2)[C@H](C)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037874732 ALOWGXCXAYYBAC-GHCZAOPSSA-N 473.407 6.355 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O 710615 MPTQTIYSHCTNCN-KWMCUTETSA-N 472.541 5.398 30 40 JKEB CCCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC 2112297 MBIRMCSMXMBYHY-QVNLTAIFSA-N 462.634 6.072 30 40 JKEB biogenic Cc1cccc(COc2ccc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)cc2)c1 2184879 VMTXAEYDNVSWGD-JBXMWWLNSA-N 490.628 7.378 30 40 JKEB C#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc23)cc1 2196456 TUFNOJNMWHJOGQ-UHFFFAOYSA-N 470.532 6.305 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 8934723 UFWVVMVEXCCZHM-QHCPKHFHSA-N 488.540 5.789 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 9009176 KXASEPAKGFEDIK-FQEVSTJZSA-N 464.543 5.842 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 9123614 QVDBEEXDJJTRFW-LJQANCHMSA-N 469.722 5.280 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)C2=O)c1ccccc1 9209918 LEAQOAKAPAXKBC-DCNFDYEASA-N 456.494 5.551 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)S2)cc1 9311572 OTBVHAMMKSQCDL-UDWIEESQSA-N 469.906 5.799 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1CN(C)CC(=O)OCC 12861376 ZWANHAMRZWYVDW-NQOWKFHGSA-N 459.627 5.159 30 40 JKEB biogenic C[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 13564224 IMEZFMQJVFMPCR-SVCNVDQGSA-N 452.377 5.456 30 40 JKEB C=CCNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccc(C(C)(C)C)cc2)c(OC)c1 13943766 SBSWCBORNKTPBZ-JVWAILMASA-N 476.042 5.088 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1 14117804 XQPFBZPWPXEGFS-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc3ccccc23)S/C1=N/c1ccc(SC(F)F)cc1 15913822 ZOPZLLWEGNWZSF-NHUUCQDUSA-N 497.592 6.301 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC(F)(F)F)cc1 19831294 UKZIHELSCDNITF-VLIAUNLRSA-N 463.477 5.181 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccccc1 19898808 FYGUCFLMSLLQTR-SANMLTNESA-N 462.505 5.652 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1c(C)cc(C)cc1C 21329889 MYMPRATYJBDALK-GOSISDBHSA-N 454.571 5.227 30 40 JKEB C[C@@H](Nc1cccc(NC(=O)Nc2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2 24977114 FTZMANCPRWFZGB-QGZVFWFLSA-N 473.602 5.972 30 40 JKEB Cn1cc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c2ccccc21 28182615 OVYHJOXLXGQDLL-MSXFZWOLSA-N 460.327 6.136 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)c(C)c1 30738732 DFGXOGXWOMDNEY-SLJQUXCSSA-N 467.660 6.476 30 40 JKEB Cc1ccc(SCc2cccc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2)c(C)c1 35413673 WFFJSLZXABRAOH-UHFFFAOYSA-N 493.654 5.319 30 40 JKEB CC(C)(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1 35671288 HEGWVPIFWXSNIY-RUZDIDTESA-N 493.051 6.715 30 40 JKEB N#CCCN(C(=O)COC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1)c1ccccc1 58162102 BUQCBUDWWSYFQC-UHFFFAOYSA-N 469.472 5.251 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)S/C1=N/c1ccc(OC)cc1 97466923 YLFJVDZTJWZYHG-SOMGSRHFSA-N 486.391 5.374 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 97951610 LKKAMTWXKOLMHA-HHHXNRCGSA-N 471.682 7.461 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 97953081 LINDQIHVXOAGTH-UHFFFAOYSA-N 470.404 6.163 30 40 JKEB COc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)ccc1NC(=O)c1cc2ccccc2o1 98086859 BJGKJXQGWFAKIW-RPPGKUMJSA-N 455.297 6.457 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C)c3)N(Cc3ccccc3)C2=O)Sc2ccc(OC)cc21 100200493 AMHJKZVWELJAQK-GZCDXWOBSA-N 487.650 6.568 30 40 JKEB CCOc1cccc(/C=N/c2ccccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1O 100222748 ZBJWOGJUXDNSMW-VYVUJPJFSA-N 471.344 6.091 30 40 JKEB CCCCCCCc1ccc(-c2noc(-c3ccc(C4CCC(CCCCC)CC4)cc3)n2)cc1 100633646 BPZSVYHSCHIYEQ-UHFFFAOYSA-N 472.717 9.771 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccco2)cc1 102534167 YQPCZUUMCCCSPG-NPJIAGGLSA-N 469.493 5.382 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccs2)/C1=C(\O)c1ccccc1 102867192 UPIKXDMAVUFQTC-LFVOPCPISA-N 491.619 5.518 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102881850 BAMNYSRHNQKXPE-SBXHHDGASA-N 484.577 5.938 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1C 102980133 FNRAOWJJJZBTDH-MLIREZTKSA-N 481.927 5.814 30 40 JKEB COc1ccc(OC)c(/N=C2\SCCCN2C(=O)c2ccccc2CCc2ccccc2)c1 103028861 QDKUCECRAKPDAI-DQSJHHFOSA-N 460.599 5.756 30 40 JKEB CCCCCCCCCC1CCN(C(c2ccc(NC(C)=O)cc2)c2ccc(NC(C)=O)cc2)CC1 104040667 HEHJNJLVHWNVNM-UHFFFAOYSA-N 491.720 7.546 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 108348092 JMCRJJZVOIVUSM-PGMHBOJBSA-N 489.399 6.399 30 40 JKEB Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@H]4CC[C@]23C)OCCO6)cc1 119265013 OJMNATGGORNTTE-QFRXHQPMSA-N 488.690 5.855 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4ccccc4)N(CCCOC)C3=O)cc2C(C)=CC1(C)C 208503438 SZBZKNLRIIFMIA-YBQHNUSLSA-N 475.658 6.349 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccccc2)c(C(=O)O)c1 408531074 NXRWAAKSJSGDMZ-BKUYFWCQSA-N 464.930 5.509 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1 408532739 VONQRKKMORHFFY-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 408575271 IRJCDUJBQMTCLC-UHFFFAOYSA-N 461.901 5.219 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccccc1F 408820225 VYCUCKTYANWQNI-UQQQWYQISA-N 489.568 6.773 30 40 JKEB O=C(CSc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1[N+](=O)[O-])Nc1ccccc1 408991309 NKBJDTVINZPPHH-STZFKDTASA-N 490.566 5.217 30 40 JKEB CC1=NN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C(=O)/C1=C/c1c(C)[nH]c2ccc(C)cc12 409034569 HWOUQZQJFRCKTQ-KPKJPENVSA-N 469.360 6.166 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC 409088874 YOCVKLIWCYMQEZ-ZEQPAHIUSA-N 496.632 7.187 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)o2)c1 409143115 UQQGQRKGVOUGHV-BIZUNTBRSA-N 472.500 7.282 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C1=O 409171801 ASLQZQAHYQSUOY-YDZHTSKRSA-N 471.494 5.282 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3Br)c2C)S/C1=N/c1ccc(F)cc1 409234839 NBUYORFZJSZNDJ-XVUPJRCWSA-N 498.421 6.620 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2O)S/C1=N/c1ccc(OC)cc1 409238588 LFWOSPBVXIAIBQ-YSHZOFOISA-N 467.772 5.441 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409243572 SQMSPRDKYWASOP-RGVLZGJSSA-N 496.932 5.644 30 40 JKEB C[C@H](Oc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)C(=O)O 409285001 VEMCVLCTWMGMSP-HNNXBMFYSA-N 487.899 5.197 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 409315764 WTIYCPCIJSLJOL-INIZCTEOSA-N 453.384 5.155 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 1531385676 XQQAILLPOTWJCK-NDZAJKAJSA-N 462.553 5.752 30 40 JKEB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 1534690530 AGJPRCSTEKXDHG-AWEIIRLKSA-N 488.709 5.003 30 40 JKEB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C#N)c1C 997612 PZLLFLOXLKGFJM-UHFFFAOYSA-N 455.539 5.881 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@H]1[C@H](c1ccc(Cl)cc1)C(C#N)C#N 1087308 IEXJNNDNKAKNEW-NHCUHLMSSA-N 480.380 5.903 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1OCC 1431402 YKLYWBNHWWKNNJ-AREMUKBSSA-N 453.542 6.006 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C 2111095 LEODYCWENZMRRE-SANMLTNESA-N 497.994 6.206 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@H]2C)C3=O)cc1OC 2130216 CVONHWSBCHVSDE-IMVGLAPISA-N 470.477 5.247 30 40 JKEB biogenic COc1cc(/C=C2/CC/C(=C/c3ccc(OC(F)F)c(OC)c3)C2=O)ccc1OC(F)F 2290605 VEDZOFJAZKIHIR-VULZFCBJSA-N 452.400 5.737 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccc(Cl)cc1 2625492 GRJRGDSSFJBFBT-UHFFFAOYSA-N 487.334 6.188 30 40 JKEB O=[N+]([O-])c1cc(/C=N/OCc2ccc(Cl)c(Cl)c2)ccc1SCc1ccc(Cl)cc1 3028654 MEWWTFNGCOHLSA-OPEKNORGSA-N 481.788 7.398 30 40 JKEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 3114244 BJUATRFGVASAEG-JQAMDZJQSA-N 490.730 7.436 30 40 JKEB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C#N 3533862 YEMAFXWOHWEQMX-HNNXBMFYSA-N 494.498 5.395 30 40 JKEB CCCCOc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2)cc1 6481122 ZISSUNZEUOPZKV-GOSISDBHSA-N 492.649 5.242 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 8384325 UKBQILWQTWFOAB-HXUWFJFHSA-N 480.542 5.127 30 40 JKEB C=CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(OC)c4)C3)nc3ccccc32)c(OC)c1 8871396 WJPWWQWZSFKNHX-QFIPXVFZSA-N 497.595 5.382 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8973708 MGYYHCYHNPPXJH-HSZRJFAPSA-N 472.541 6.342 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 9066900 XXLTUAOBZDKHKL-JOCHJYFZSA-N 472.522 5.096 30 40 JKEB O=c1c2c(nc(N/N=C/c3ccncc3)n1C1CCCCC1)-c1ccccc1CC21CCCCC1 9183434 QQHGNNCSTPBTEG-AJBULDERSA-N 467.617 6.015 30 40 JKEB C=CCN1C(=O)/C(=C2\C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)SC1=S 9234573 VQCOIOPHGYIKNC-ISLYRVAYSA-N 461.395 5.298 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(Cl)c1OC(C)C 9261384 AFCHOJYCMRNLNK-BYCOAOMCSA-N 475.010 5.776 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 9264555 MWJXWHVIGFPUNW-YDZHTSKRSA-N 452.901 5.312 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1 9424628 GJIXZBQGYRICKW-HHHXNRCGSA-N 495.531 5.651 30 40 JKEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1-c1ccoc1C 12752946 QOHACRVJICGQNG-SFHVURJKSA-N 495.655 5.626 30 40 JKEB COC(=O)c1ccccc1Sc1c(/C=N/OCc2cccc(F)c2)c(-c2ccccc2)nn1C 12955732 RVXFAMNAGNCNNT-LQKURTRISA-N 475.545 5.715 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@H]1COc2ccccc2O1 14069008 WSCQTYAOKOMCEY-UQBPGWFLSA-N 498.608 5.763 30 40 JKEB C[C@H](Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 14898021 REAZRIXKTXUYNK-TZIYXEQSSA-N 467.595 5.436 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1Cl 16733232 BGPCNJFUMWHBGS-QHCPKHFHSA-N 462.933 5.221 30 40 JKEB C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nn(CC(=O)Nc2c(C)cc(C)cc2C)c1=S 16769654 PPLNJZVYGSFVSG-UHFFFAOYSA-N 490.460 6.083 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 19535885 KXJSDXSUDDHPRO-HSZRJFAPSA-N 453.579 5.184 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccccc3[N+](=O)[O-])S/C2=N/c2ccccc2)cc1 32194104 NGBZVDZGOYBDAE-YCBMQGOFSA-N 459.483 5.097 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102507174 PNPPZHVDMJKQRP-MRJHHRETSA-N 460.486 5.070 30 40 JKEB O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102600975 RYTBUWSLGWDXMH-NHFXJNLRSA-N 452.825 5.014 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)no1 102715741 NPNPFXYJJZPTGN-SELCWUDQSA-N 473.710 5.025 30 40 JKEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102888579 KOHNINSXVPULCW-ZHHPLPSFSA-N 496.947 5.450 30 40 JKEB O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 104096769 IPHUEZPCKZBAPG-YDJIHCHBSA-N 452.825 5.014 30 40 JKEB O=C(CN1C(=O)/C(=N\Nc2ccccc2C(F)(F)F)c2cc(Cl)ccc21)Nc1ccccc1F 105888498 AUZGIJUKEHNIBK-YQYKVWLJSA-N 490.844 5.299 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N/O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118933454 XVMUKKUTHYOZKD-RUGACEGASA-N 457.699 7.400 30 40 JKEB Cc1ccc(C)c(NC(=O)[C@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)c1 215723562 ZOTQKMRIJTVPOH-TYBAKLTESA-N 486.040 7.575 30 40 JKEB CCCCCCCCOc1ccc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc1 226760492 XRHGHNBYOFYQFW-UHFFFAOYSA-N 456.674 8.068 30 40 JKEB C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257555485 UMTABACRBSGXGK-DOAWLNOZSA-N 458.727 6.517 30 40 JKEB biogenic,in-vitro CCOc1ccccc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n[nH]1 408526864 HOZAVIBKTAXJOA-HNNXBMFYSA-N 495.674 5.685 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)S1 408739269 UXKFFFXOUPOSLC-PKAZHMFMSA-N 498.051 7.615 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(Br)c(O)cc3O)S2)cc(C)c1Br 408753034 GYSUXMATAUXBBQ-UUASQNMZSA-N 498.196 5.131 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)cc1 408761851 BTWFSRODSCWLHW-HAHDFKILSA-N 458.539 5.418 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1Br 408818314 PLANTBGEYTUUMR-LFIBNONCSA-N 495.192 6.017 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@H]12 408876805 QXCBHWRBFRAREZ-WHLOOWMUSA-N 469.540 5.277 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C)cc4)N(C(C)C)C3=O)o2)cc1 408912536 NNCPHLGZSJLEAL-GZFRWTSMSA-N 460.555 6.054 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OCc1cccc2ccccc12 408914234 OPQYVKHILCLMPQ-UHFFFAOYSA-N 474.556 7.009 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(I)o2)sc2c1CCCC2 408923591 GKZWYAWNPRVTSH-JJFYIABZSA-N 480.327 5.098 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)S/C1=N/c1ccc(N2CCCCC2)cc1 408929853 OXSVOUWUPQNEMM-HYYPNJNZSA-N 478.662 6.274 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 408962472 YLOVZQZPYZEOKK-RMRLMXDISA-N 460.647 5.901 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Cl)ccc3OCc3cccc(Cl)c3)c2C#N)C1 409084474 MCVMAAFERHALMO-HGNFZYRHSA-N 497.491 8.407 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 409139174 AXMFVJLVKBZHIC-CFRMEGHHSA-N 469.953 6.456 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)ccc1OC(F)F 409175540 SIFFTJALTUBBGC-KKMKTNMSSA-N 457.502 5.635 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccccc1Cl 409209458 BTJATSHLHONWKD-ZMOGYAJESA-N 477.729 6.283 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1Cl 409215871 FYZDLMFRVKDFIK-OCSSWDANSA-N 478.375 8.124 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(C(=O)O)cc3)C(=O)N2Cc2ccco2)cc1 409238146 CIOZEJREGAUFTN-CLHPWSKPSA-N 499.548 5.581 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccccc1Cl 409239195 OUJGZNBAPYIDMI-YDZHTSKRSA-N 499.419 6.781 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409280309 KTPLBNOJFIZXAA-UHFFFAOYSA-N 479.502 6.389 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC(C)=O)c2)cc1C(C)C 409284206 UJULIRSPBGRWTM-UHFFFAOYSA-N 483.568 5.702 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc3ccccc23)cc1 409286381 WBTCGLWDTCOOJB-UHFFFAOYSA-N 498.380 6.082 30 40 JKEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OC 409293986 MRMBMSYXVQOZKJ-UHFFFAOYSA-N 489.915 5.371 30 40 JKEB C[C@H](Oc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O 409297925 LPKWWZFNXLKZKK-HNNXBMFYSA-N 487.899 5.197 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2Cl)c1 409306531 PYGADVQVCIMMHX-UHFFFAOYSA-N 482.765 5.582 30 40 JKEB CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409311061 DFXDFECPQSHTLD-OAHLLOKOSA-N 472.383 5.352 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1 409318755 XXURUWALSZPADL-NSHDSACASA-N 479.172 5.023 30 40 JKEB Cc1c(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 409333129 CJWPVWYRAAPKJS-KGEDVPSSSA-N 498.460 7.179 30 40 JKEB C=CCN(c1ccc(C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1)S(C)(=O)=O 409409113 NFNAGYBQJHCAPQ-UHFFFAOYSA-N 464.631 5.431 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4cc(Cl)ccc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)o1 584906286 UGNLUBRIBZALAR-IBGZPJMESA-N 495.900 5.542 30 40 JKEB CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1 609177483 YGFKTZKRYFNSGY-AREMUKBSSA-N 466.541 5.154 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 1531297576 JPZUKKNWJQTPFY-CAUYNWHBSA-N 494.349 5.254 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(Br)cc1 706768 MFMZLSGOTGNEQH-UHFFFAOYSA-N 498.349 6.194 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 949860 KJLCKBLYWQEJIY-UHFFFAOYSA-N 496.061 5.486 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1 2095309 OYJZYURLNZZLNF-BGTPXQLESA-N 472.610 6.637 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2ccc(Cl)cc2)cc1 2625534 LGDQRNKJJSMQOB-QHCPKHFHSA-N 453.999 5.043 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4c(C)c(C#N)c5nc6ccccc6n5c4O)ccc3o2)cc1 2843463 UGYHBGNQJULYAM-FJEPWZHXSA-N 457.493 6.240 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C)nc2scc(-c3ccc(C)o3)c2c1=O 2886850 TUVCLTWHTGPCEB-UHFFFAOYSA-N 451.573 5.252 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2cccc(Cl)c2)o1 3086529 DOGLFLNEFTYNCU-NDEPHWFRSA-N 453.969 8.063 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1 4109153 UAIWEHIGVFHEIJ-QDJRPKQISA-N 461.568 5.580 30 40 JKEB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2Cl)c1C#N 6135447 URCDGOXXJMVHDW-UHFFFAOYSA-N 484.024 7.234 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(Cl)c(Cl)c3)c2C#N)cc1 6157145 LRYSEUJXMUTHKW-UHFFFAOYSA-N 477.416 7.895 30 40 JKEB N#CC1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@@H]21 8427349 NUJHJBOKCDRZRN-SDHSZQHLSA-N 480.911 5.532 30 40 JKEB C=CCOc1ccc(/C=C2\SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OC 8438416 NVNFSFOGGCAEHV-JWGURIENSA-N 481.570 5.202 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@@H]21 9144805 WXSOATGWPQEUGZ-SMIHKQSGSA-N 481.353 5.128 30 40 JKEB CN(C)C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1 9380268 LJSDVNGNHSUNGO-PKTNWEFCSA-N 463.581 5.383 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 9471269 UCGWPDLVJQTSNA-CRICUBBOSA-N 457.526 5.505 30 40 JKEB CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 9851068 WAVVEGURMGNXBI-IOYDYCAWSA-N 491.588 5.427 30 40 JKEB Clc1ccc(CN/N=C/c2c(OCc3cccc4ccccc34)ccc3ccccc23)cc1 10119142 LPSAJKYQEPEBTE-BIZUNTBRSA-N 450.969 7.349 30 40 JKEB COc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1OC 13881588 ANSDKFPRIALQBG-FTTVTTNZSA-N 499.386 5.864 30 40 JKEB COc1c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc2ccccc2c1Br 14273262 BGJJDFHVYXHQRQ-GFCCVEGCSA-N 455.377 5.921 30 40 JKEB COCc1cc(C)nc(N/N=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)c1C#N 15018553 MCEGPHJXAITGHT-QDTIIGTASA-N 458.591 5.074 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)o3)c2C#N)C1 15277574 VVRMBXOIOARUHX-HNNXBMFYSA-N 467.620 5.337 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1 15826276 LHFMJWYWGQCIAW-RUZDIDTESA-N 458.583 6.214 30 40 JKEB O=C(/C=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccc2c(c1)-c1ccccc1C2 15979093 SQFFOEIJNBBDJA-UXBLZVDNSA-N 451.507 6.003 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21 16034534 WXSOATGWPQEUGZ-VXNXHJTFSA-N 481.353 5.128 30 40 JKEB N#Cc1ccc(/C=C(\Cl)c2cccc(/C(Cl)=C\c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 17835379 BKAYJXRACNGPAY-ZCJKAFFOSA-N 491.290 6.720 30 40 JKEB C=CCn1c(Cc2ccc(Cl)cc2)nnc1SCc1csc(-c2cccc(C)c2)n1 20417612 OEMCVMLFRBWUOF-UHFFFAOYSA-N 453.036 6.433 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1F)[C@H]2c1ccccc1 20503301 QGKKKJDZARJXIA-NDEPHWFRSA-N 469.560 6.081 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccco1)N(S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1N2 21722810 SPRZWIZESVTKMV-QHCPKHFHSA-N 454.935 5.302 30 40 JKEB N#CCCn1cc(C(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc21 22921998 UWQLWQIDPQHBBC-UHFFFAOYSA-N 498.577 5.423 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 26456482 OCHOVQDEWPUTKT-CJAUYULYSA-N 473.960 5.637 30 40 JKEB C/C(=N\Nc1ccccc1)[C@@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841591 CKJYYVNDXWHQBU-SOPWCECKSA-N 455.558 5.296 30 40 JKEB COc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3ccccc3S2(=O)=O)cc1 32984195 UFWFWXXMYPMZAM-UHFFFAOYSA-N 483.545 6.137 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)cc1 33562249 IUFPUSGTSFVODG-MWLSYYOVSA-N 458.945 6.370 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc3c(n2)-c2cccc4cccc-3c24)sc2c1CCCC2 34791671 KUYSRZCLMAFEBU-UHFFFAOYSA-N 455.568 5.215 30 40 JKEB CC(=O)O[C@H]1CC[C@]2(C)C3=CC(=O)[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 70691749 CZWQTXLSOGRWOU-SOUMSPRUSA-N 470.650 5.464 30 40 JKEB biogenic CCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 95858744 CKMUTMQQRABTGA-UHFFFAOYSA-O 469.646 5.931 30 40 JKEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O 100297589 VPNTVQAEQLHUDA-MRJHHRETSA-N 469.415 5.046 30 40 JKEB CCCCCCCCn1c(SCc2c(C)cc(C)cc2C)nc2cc(OC)c(OC)cc2c1=N 100912905 ICPDAMGIZDSVQM-UHFFFAOYSA-N 481.706 7.111 30 40 JKEB COc1ccc(OC)c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1 101892197 FSFRNXDBSIVUKY-KIOJSIHTSA-N 476.642 6.919 30 40 JKEB CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCCC1 102444694 DQKGHDSKOFWGNM-MLSMKVKPSA-N 466.445 5.211 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1 102489172 FKVXDJBKHOGNSU-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc(C)c(C)s1 102862023 PHXZBIYZJOWGCX-WOOAAIBNSA-N 454.935 5.048 30 40 JKEB O=C1C(=O)N(c2ccccc2)[C@]2(c3ccccc3)C1=C(c1ccccc1)O/C2=N/c1ccccc1 104243522 HUKOTZSDCBJAET-VEZPTTSMSA-N 456.501 5.670 30 40 JKEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498429 UFEOZIHXJCYSMW-RUZDIDTESA-N 450.941 5.094 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)S/C1=N/c1ccccc1 223511965 JLRGDDPQPYLECF-PSRSWHCHSA-N 489.685 6.656 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3c(Cl)cccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408722275 GEKLFKZRFCIEBC-LGJNPRDNSA-N 468.365 7.751 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc4ccccc4c3)c2-c2ccccc2)cc1 408741588 JWVUIKRHZDQTFU-YRRMYEEHSA-N 492.622 9.114 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408847918 WTKGNAFPSJCOSZ-QFEZKATASA-N 469.404 6.401 30 40 JKEB Cc1ccc(C)n1-c1ccc(/N=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)cc1 408848067 PGLVQMOEISSOCW-MBTHVWNTSA-N 455.514 5.649 30 40 JKEB C=CCOc1ccc2ccccc2c1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 408874967 FUDUBVGLKFIQKB-UHFFFAOYSA-N 474.516 5.988 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccccc2OCc2ccccc2)S/C1=N\c1ccccc1 408877952 YVOHQXMPEJVMDD-NTGHAXTBSA-N 482.649 7.448 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1cc(C)cc(C)c1 408896804 LGTSMJFQZDRXOJ-UHFFFAOYSA-N 492.015 6.245 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N/c1ccccc1 408928778 INLUGDNWPANFCC-FCLXHUHZSA-N 488.609 5.915 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408935711 DMQWEVZUPOSPGS-ILHMCOAFSA-N 458.605 8.206 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccc(C)cc5[C@@H]5C=CC[C@@H]54)cc3)cc2)c1 408944686 URIVKCOENDMKQE-GKDXDENOSA-N 498.670 8.768 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1O 408974971 GZQUFRLWNVUJRA-CCVNUDIWSA-N 478.335 7.033 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3OCc3ccc([N+](=O)[O-])cc3)S2)cc1 409084774 QJSKKRZLUJLHIJ-HYARGMPZSA-N 491.525 5.083 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccccc1F 409101493 YMYNQUZNUAKYSR-XODNFHPESA-N 477.414 6.176 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 409140289 RCCVGIVXYGGRLU-WOJGMQOQSA-N 491.769 5.159 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409212409 MBFLZRHXHYQUTL-RPPGKUMJSA-N 450.800 6.819 30 40 JKEB CCc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)cc1 409218393 UWRJCSATXQJQJS-BUVRLJJBSA-N 458.377 5.838 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(O)ccc2[N+](=O)[O-])cc1C(C)C 409278122 CXCZERKMLNRRJB-UHFFFAOYSA-N 486.528 5.390 30 40 JKEB CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409298882 PWDJTKCHFIYQSW-UHFFFAOYSA-N 454.914 5.287 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@@H](C)CC)ccc2ccccc12 409300063 UHDTXSCPABTLEN-INIZCTEOSA-N 478.390 5.934 30 40 JKEB N#Cc1c(/N=C/c2ccc(Cl)cc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 409336183 SUEWFDDYAKEYNO-XKJRVUDJSA-N 470.868 6.347 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccccc1 409400984 BKMDHYRBWPRCLA-UHFFFAOYSA-N 461.521 5.533 30 40 JKEB CC[C@H](C)Oc1ccc(Cl)cc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531245087 QAJCIGYPHITUAM-NIWMEASBSA-N 490.829 6.385 30 40 JKEB C=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccc(F)cc3)c2c1=O 2886695 RHKVNMRWRHLXOW-UHFFFAOYSA-N 452.532 5.471 30 40 JKEB COc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1OCc1ccc(Cl)cc1Cl 8439240 ZNAGWQKPYYKETI-WKULSOCRSA-N 492.362 7.239 30 40 JKEB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c2c1 8441536 CJKVNUKXGXYFDX-HXUWFJFHSA-N 479.649 7.547 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 8816726 FFJQZNPXQRJCRT-QFIPXVFZSA-N 472.522 5.096 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)cc1 8818452 JRBIFKBAUSHCJK-VFLNYLIXSA-N 489.366 5.916 30 40 JKEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821091 RXMHDCZQGIYCDR-WOJGMQOQSA-N 459.405 5.765 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 8837721 FIVVAOHMFZEOIU-OAQYLSRUSA-N 478.476 5.366 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 8894535 WLUVOYWXEJNLBM-HSZRJFAPSA-N 454.551 5.950 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(C)cc3)oc3ccccc23)n1 8916260 TZWFNSRYTMUUAB-UHFFFAOYSA-N 478.961 5.967 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Cl)c2)cc1 9234211 CJUVQONQFHGSOS-LJQANCHMSA-N 454.935 5.205 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccnc1 9272301 PQSFPQGKFZKNRY-WBBHLRKXSA-N 479.624 6.871 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(Cl)cc1 9301964 GWRGBUFHKHVTFS-IGAPKSLYSA-N 499.047 7.175 30 40 JKEB biogenic N#CCCSc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1-c1ccccc1 9322536 WTOHUVBHRXQJRZ-UHFFFAOYSA-N 496.017 5.394 30 40 JKEB CCOc1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 9420433 WCCGKSRJSYXCFW-USHMODERSA-N 477.516 7.039 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 9423903 SGDFWDUNCQGOIP-BRJLIKDPSA-N 455.466 5.031 30 40 JKEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9424812 BZJWCWQXWDUQKB-UZTOHYMASA-N 483.564 5.230 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2cccc3ccccc23)C1=O 9462401 PBFWMEOTQACGEY-IOYLVGNBSA-N 475.614 5.881 30 40 JKEB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4cn(CCC#N)c5ccccc45)o3)cc2C1 9469361 UYUITRCRWXOBPZ-OAHLLOKOSA-N 462.600 5.766 30 40 JKEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 12542568 NMHHIDQISDZCNK-NFOKUVPFSA-N 487.625 5.623 30 40 JKEB C[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N 12549998 GDHQDLBMXQIHLW-QGZVFWFLSA-N 457.534 5.123 30 40 JKEB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1 12564485 DFYPAKWGTBKDKV-XMMPIXPASA-N 462.933 5.438 30 40 JKEB CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccccc1 13306189 NOJXMUAPGIGHNG-YXDHUCFLSA-N 483.622 6.169 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCCC2 13628122 CQKKSUNLMWOUOI-CXAGYDPISA-N 461.469 5.201 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1CC 13842968 IZDUEAQZUFSJDC-UHFFFAOYSA-N 450.608 5.460 30 40 JKEB O=C1/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2N1Cc1ccccc1Cl 15082444 IJMHTNHQBBRNEH-SLMZUGIISA-N 479.392 6.480 30 40 JKEB COc1ccc2ccccc2c1/C=N/n1c(-c2cc(C)c(C)cc2C)cs/c1=N\C[C@@H]1CCCO1 16044109 VLPHZYKKJRENBI-ARUGYOSISA-N 485.653 6.266 30 40 JKEB CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)cc1 16186510 ZHCJHROKFMEXBD-DHRITJCHSA-N 454.317 6.033 30 40 JKEB Cc1cc(I)cc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c1O 16269544 WMRMFNJXMCXWMP-FSJBWODESA-N 470.335 6.333 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3cccc(O)c3)sc2c1 16736710 MYHUOTFGMQAZGS-CYNGKWMKSA-N 468.534 5.493 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1c(Cl)cccc1Cl 17250493 UWMIYJUEQJDINE-UHFFFAOYSA-O 456.180 5.641 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 20191423 RIYVIRGWDIXYLC-HSZRJFAPSA-N 454.998 5.384 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 20831238 OUJCMTSMBFYUNF-UHFFFAOYSA-N 468.667 5.629 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C#N)C1 22562310 MDIVONRMRRVXPZ-LBPRGKRZSA-N 455.992 5.785 30 40 JKEB Cc1ccc(-c2nc(N/N=C\c3cccc([N+](=O)[O-])c3)sc2NC(=O)c2ccc(F)cc2)cc1 31829212 SNBHVAQDUCQRRH-WGARJPEWSA-N 475.505 5.864 30 40 JKEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(F)cc1C 32579593 MIUCKOGJXJODAB-UHFFFAOYSA-N 466.582 5.100 30 40 JKEB Cc1ccc(C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c2nc3ccccc3o2)cc1 32617760 ZMWWBCCPKGEVFK-CJLVFECKSA-N 450.450 6.728 30 40 JKEB C=CCn1c(Sc2nc(-c3cccnc3)nc3ccccc23)nnc1-c1ccccc1OC 32856141 BDYLHMPFQLBWOH-UHFFFAOYSA-N 452.543 5.296 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1 35164477 NSKUWICFGQYUPE-HHHXNRCGSA-N 492.660 5.874 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1cccnc1 35366004 CVWJRIHHBUWATC-YNOSBPCRSA-N 460.581 5.394 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccccc1F 59105797 APGDEYFTHAFFAW-OEAKJJBVSA-N 466.509 5.834 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1)Nc1ccc([N+](=O)[O-])cc1 59474810 VTFRKOZURHDQIB-FSJBWODESA-N 493.526 5.594 30 40 JKEB O=C(Oc1cccc(/C=N/c2cccc(Br)c2)c1)c1sc2ccccc2c1Cl 59503597 FCLXGOCLYQUZFN-DHRITJCHSA-N 470.775 7.287 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CC/C(=N\O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95949913 OQNODWYKFOWXLK-CGIBEUFYSA-N 483.737 7.791 30 40 JKEB C=C(C)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]23C)O1 96023673 ROONGBAFVTVDKQ-RQKFYXNXSA-N 456.711 7.806 30 40 JKEB biogenic Cc1cc(C)cc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c1 100111393 FWFHKBKYYBISIH-RUMWWMSVSA-N 471.560 8.087 30 40 JKEB CCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100166240 UFXJXRIUXCGTRG-KTKRTIGZSA-N 458.302 8.032 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccccc3)C1=O)S2 100499493 FMRWNWMVQMDQIC-SLJQUXCSSA-N 459.596 5.742 30 40 JKEB aggregator C[C@H]1CCc2cc(F)cc3c2[C@@H]1C(=O)C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)=C3O 100968105 PEKRLYBKGACEOS-QUVIJQCPSA-N 491.534 5.643 30 40 JKEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Br)cc2)cc1 101069848 VBTYQOUQDMLCHT-JBCNATCCSA-N 493.313 5.292 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1 102542189 ZAPGWJUOKNPZSD-IAMBOQNYSA-N 476.504 5.818 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 102720026 NJMNVSIBDMZZFL-HOGKFDNTSA-N 474.969 6.138 30 40 JKEB CCCCCCCCCCCCCCCC(=O)Nc1ccc(-n2c(=O)cc(C(=O)OCC)n2C)cc1 104140635 JIQKNZYVYOFUCL-UHFFFAOYSA-N 499.696 6.773 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1C 108899553 PJSVHGMBOWQXAG-UHFFFAOYSA-N 461.360 5.072 30 40 JKEB CCCCCCCCOc1ccc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O 109341349 SYEHAJNLYDKEJJ-QGOAFFKASA-N 453.402 5.295 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118933645 PDESBZHGZFQUNA-TZDRLNEQSA-N 498.792 8.555 30 40 JKEB C#C[C@]1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)[C@@]2([C@H]1[C@@H]4c1ccccc1)[C@H]3c1ccccc1 239274715 APLDYJHJWKOWPY-ZSPPUBOKSA-N 494.638 6.151 30 40 JKEB CCCc1nc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)O)n[nH]1 408633177 WULIHTSRINACMU-ODLFYWEKSA-N 499.390 5.188 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408783061 MTEGRKNUFPBRLN-HDFSHUSISA-N 470.638 6.465 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)S/C1=N/c1ccc(C(=O)O)cc1 408798611 WAWAQAPSXCZUKH-RTJRSLRCSA-N 494.572 6.351 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1OC 408820911 AJPINJUJIHJVOL-UHFFFAOYSA-N 492.802 5.195 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 408842845 LEMJBPSTBWOSGH-SANMLTNESA-N 465.549 5.706 30 40 JKEB O=C1C(=Cc2ccc(OCc3ccccc3)c(I)c2)C(=O)c2ccccc21 408913137 LBWKBRGTQUBUEE-UHFFFAOYSA-N 466.274 5.333 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OC 408928129 ZVQGLDURJMVGQD-UHFFFAOYSA-N 498.063 6.619 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)N1CC 408931951 SJKQZIGPQKVDIW-WUDIKGTHSA-N 470.392 5.212 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1Br 408942401 QPGUUYZULXKAQA-YTTUFDEDSA-N 497.436 7.347 30 40 JKEB Cc1cc(OCC(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)ccc1Cl 408953702 MLDQTSMHKSLWBB-MRXNPFEDSA-N 492.819 5.183 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc5ccccc45)c4ccccc34)S2)cc1 408963235 BAUXUQGALUOMCI-OGLMXYFKSA-N 473.601 7.043 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(F)cc2F)o1 408975733 MDGPOHAEHZMKLZ-MUUNZHRXSA-N 455.504 7.688 30 40 JKEB C=CCN(C(=S)Oc1ccc(C(=O)Nc2ccc3nc4c(nc3c2)CCCC4)cc1)c1ccccc1 408976589 RRQXABRXKLAWPX-UHFFFAOYSA-N 494.620 6.117 30 40 JKEB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCc1ccccc1C#N 408986655 CTQNSMDETSWNRP-UHFFFAOYSA-N 471.582 6.182 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)cc1Cl 409014413 PNFRUAXYQWYVLC-YSOCZJRWSA-N 479.827 6.514 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409049392 WMQWJPPEEGBOOG-BHGWPJFGSA-N 480.145 6.994 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(Cc4ccccc4Cl)c4ccccc34)c2C#N)C1 409080013 KPJGDECITIRORX-KBSCCBJKSA-N 486.084 8.178 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S/C1=N/c1ccc(Cl)cc1 409086880 BPUUHGMOHDOVSC-FKHPOCDDSA-N 495.826 6.134 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CCOc4ccc(F)cc4)C3=O)c3ccccc32)cc1 409131787 XZUPBPIQPYQFQA-YSMPRRRNSA-N 497.551 5.816 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)c2C#N)C1 409209850 GKRQPTFGZWGXFS-YNCTYVJUSA-N 460.559 6.617 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 409215837 BNYFBNSYHNKYEG-FSJBWODESA-N 470.279 6.425 30 40 JKEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCc2ccccc2)C1=O 409228986 IBXVPEXNBGFDNG-YOWFULMBSA-N 499.636 5.379 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409242519 ODYUWTXBUJYFTE-WOJGMQOQSA-N 493.810 5.876 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Cl)c1OC(C)C 409250211 MQHWJRGVGSATRB-DRMKFXMXSA-N 475.010 6.158 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc2ccccc12 409299517 SVMHUVCNCGXHFG-UHFFFAOYSA-N 498.380 6.082 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Br)s1 409322231 IOYCTZBAPSTFHN-UHFFFAOYSA-N 495.240 5.913 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 409402158 GPASKGMQCSDQFV-UHFFFAOYSA-N 488.547 5.272 30 40 JKEB CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531277884 AYPHBEYMKWWEFZ-LFWZTCNZSA-N 462.775 5.607 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC)c(Cl)c1 1531319258 KUEYTOAZOGKKGL-BHGWPJFGSA-N 483.193 5.699 30 40 JKEB COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 808763 KAJZHXDCDJYRMQ-GDJIYFAZSA-N 456.542 5.692 30 40 JKEB COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N(C)C 1105990 CLNYKCSNEBWTDF-MHZLTWQESA-N 470.569 6.218 30 40 JKEB CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cc([N+](=O)[O-])ccc1O[C@@H]2c1ccc([N+](=O)[O-])cc1 2057064 DYTPCUSJJXZPEU-XMMPIXPASA-N 491.544 6.315 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(Cl)c2)c1 2770321 LAXQXLILZHJRKH-QFIPXVFZSA-N 497.975 5.028 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccccc1-c1ccccc1 3019414 ODDKVTYNNUQOOI-SCMILFJUSA-N 455.608 6.514 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C(C)C)cc1 3398634 MLJBCSXCFCTBHQ-UHFFFAOYSA-N 467.620 5.077 30 40 JKEB Cc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1[N+](=O)[O-] 8397648 NNCRLDSKJFBVBC-WEMUOSSPSA-N 482.525 5.246 30 40 JKEB COc1ccccc1NC(=O)COc1c(Br)cc(/C=N/Nc2ccc(C)cc2)cc1OC 8399749 ZIBLINXXQYNNNK-VULFUBBASA-N 498.377 5.238 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(C)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 12661486 XADHPAWCHQIXFS-URGPHPNLSA-N 486.524 5.187 30 40 JKEB biogenic N#Cc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(F)cc1)CCC2 13013954 MFJPNCSPBYABFO-CAPFRKAQSA-N 491.522 5.918 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1ccc(Br)cc1 14081385 IBJSLUYUWWWPKY-UHFFFAOYSA-N 457.397 5.187 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(C)ccc1C 14134211 SWLSHJDWEBHXLR-UHFFFAOYSA-N 464.635 5.823 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S[C@H]2c1ccc(OC(=O)c2ccccc2)cc1 14671927 QEBHZUBKTRVKAB-SANMLTNESA-N 455.579 6.808 30 40 JKEB COc1ccc(-c2cc(NC(=O)CO/N=C(\C)c3ccc4c(c3)OCO4)ccc2OC(F)F)cc1 15605253 WULAQOQNDXGUHP-WKULSOCRSA-N 484.455 5.072 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccco1 15920399 AHHUJQUJIPIJJG-QHCPKHFHSA-N 483.565 5.058 30 40 JKEB COC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccc(OC)c3OC)sc3c2CCCC3)cc1 15945834 NBRMMKPVHJIWED-JFLMPSFJSA-N 478.570 5.434 30 40 JKEB CCn1c(/N=C/c2sc3ccccc3c2O)nc2cc(Br)c(Br)cc21 16162784 SFBRHGKJXGIVHL-ZVBGSRNCSA-N 479.197 6.252 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1 16577997 SWVRQISXBULQGQ-DEOSSOPVSA-N 453.369 7.475 30 40 JKEB CC1C/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)C1 16608301 OVPFMNBBFFEUSP-KVOOEGMKSA-N 464.522 5.101 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)SC1=S 16729197 QQNRWQLARNJBSK-STZFKDTASA-N 465.575 5.464 30 40 JKEB C/C(=N/N(CCCCN(/N=C(\C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 17417785 GXMHQWLRHZPXTR-DENOHBPFSA-N 474.652 7.628 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2Cl)cc1OC 18198468 NBNFLEJOXVJPJF-WHEQGISXSA-N 471.344 5.018 30 40 JKEB Cc1ccc(-c2csc(N3N=C(c4ccccc4)[C@H]([C@@H](c4ccccc4)C(C#N)C#N)C3=O)n2)cc1 18323676 GKMXOSPGVVYWJR-UIOOFZCWSA-N 487.588 5.933 30 40 JKEB Cc1cccc(N2CCN(C3=C(c4ccc(C(F)(F)F)cc4)C(=O)c4ccccc43)C[C@H]2C)c1 20178417 NROWSKDYSJCDOK-LJQANCHMSA-N 462.515 6.289 30 40 JKEB C=CCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256040 QHTLNXUVPJJDCD-SFHVURJKSA-N 485.415 5.783 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 27987719 CRLMZZBSIYBYOR-MUUNZHRXSA-N 499.567 5.701 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 35164437 KMIWSBFTANPYDY-VWLOTQADSA-N 483.052 6.211 30 40 JKEB C=CCSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(OC(F)(F)F)cc1 44088079 AKSBEVDKWBGBBE-UHFFFAOYSA-N 455.299 6.479 30 40 JKEB CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C=O)cc1 59171427 JJHUYRCJBPGYLV-UHFFFAOYSA-N 457.787 10.147 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1 100216205 KPBHZVCYCZNTPH-JFLMPSFJSA-N 463.942 6.701 30 40 JKEB Clc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc4ccccc34)c2-c2ccccc2)cc1 100396926 UTGAYRBRNILVQO-QCFMCPCVSA-N 483.014 9.369 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)SC1=S 100941708 TWIROCJQJHNVOS-UZYVYHOESA-N 493.654 6.049 30 40 JKEB CCCCCCCCCCCCCCCCC/C(N)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 101277352 JUNFKFIPDNHRLX-QLCUAMEZSA-N 463.703 6.818 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C)c3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 102147897 UYPKJRURKHJDGL-SMTACHQSSA-N 484.090 7.345 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102859572 DKPTWGHGJIJCJA-NHFXJNLRSA-N 464.905 5.715 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 102863482 ACXMWYNIRKWABY-YDJIHCHBSA-N 480.542 5.522 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102893904 LEHOBDZFTHHAGM-SBXHHDGASA-N 474.557 5.696 30 40 JKEB Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)S1 223554432 SDMQBPRKXVAPJA-YOBACFSGSA-N 468.066 7.041 30 40 JKEB CCOc1cc(/C=N/Nc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 408566377 GAHGLHJKMSKYAN-AFUMVMLFSA-N 459.771 6.526 30 40 JKEB Cc1cccc(COc2ccc(/C=N/OCc3cccc([N+](=O)[O-])c3)cc2Br)c1 408593493 PZIXLNVQCKUQEL-ZMOGYAJESA-N 455.308 5.795 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 408616840 CHCRKGALVNQXPH-UHFFFAOYSA-N 464.587 5.011 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1cccc(C)c1 408695745 YCXMUIPICCHVGT-LFVJCYFKSA-N 488.584 5.106 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1c(Cl)ccc([N+](=O)[O-])c1Cl 408732676 UANSESTYQRPACW-DEOSSOPVSA-N 467.352 7.364 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3cccc4ccccc34)S2)cc1 408766874 TZQAXBNMBUXAOP-IMRQLAEWSA-N 464.590 6.873 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)S1 408862913 JMNWWBXIWTXZRM-QFEZKATASA-N 488.012 6.801 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)S1 408877549 WUUSZWDIAVOSLR-FBHDLOMBSA-N 472.397 6.301 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)cc(Br)c1OC 408891207 MYKOPWBWEHJJAK-SFHVURJKSA-N 488.765 5.243 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1 408898097 UMLYRQDFZGTPDD-FSJBWODESA-N 456.842 5.190 30 40 JKEB CC(C)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc1 408907406 NEXLJADSABJMLT-QNABIRGRSA-N 456.611 7.087 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1O[C@@H](C)CC 408963445 BRDFRPKZOXEMCD-HWQJWEFDSA-N 499.847 7.114 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)S/C1=N/c1ccc(Cl)cc1 409083388 SRXCMCPMACCUDS-PBVZKUNTSA-N 498.773 5.664 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N/c1ccc(Cl)cc1 409088144 DTTNRCMIGZIKQN-BUYTUIPHSA-N 491.827 7.921 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c2ccccc12 409088638 GRLVKVMDNSTOSJ-MWLSYYOVSA-N 458.583 6.452 30 40 JKEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 409172220 DGMLCTSUFKHWGV-SMCZIWJPSA-N 477.608 6.151 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1 409187797 UKQVJUQTLAMKMS-MTDXEUNCSA-N 471.582 7.303 30 40 JKEB Cc1ccc(NC(=O)COc2c(Cl)cc(/C=N/c3cccc(C)c3C)cc2Cl)cc1Cl 409215047 ZLBBGLXAQWYMLL-KVSWJAHQSA-N 475.803 7.340 30 40 JKEB COc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 409215150 ZZGGRPGPFXBDJO-ZMOGYAJESA-N 475.180 6.550 30 40 JKEB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409218845 LIZKKODSCIUFIV-QFEZKATASA-N 484.533 5.065 30 40 JKEB O=C(COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccc(Cl)cc1 409224808 MUUDGRBHPNDIAG-UHFFFAOYSA-N 476.960 5.059 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)S/C1=N/c1ccc(F)cc1 409238451 ADCVXYZOXCWCMZ-BUFWBFRFSA-N 450.510 6.168 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC 409279978 JDVHERJLAGPHPN-UHFFFAOYSA-N 483.911 5.366 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409281442 DKWGALPVRJFUFB-UHFFFAOYSA-N 455.901 5.910 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)c(C)c2)cc1C(C)C 409289176 LEUKDFOZWGVWJB-UHFFFAOYSA-N 494.639 6.295 30 40 JKEB CC[C@@H](C)n1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409305887 OJUQYVHNTBWUEL-MRXNPFEDSA-N 479.422 6.399 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccnc2)c1C 409313152 HTYDVDNCGTXBOI-OAHLLOKOSA-N 478.394 5.357 30 40 JKEB CC[C@H](C)n1c(C)c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409318444 VRTXAPLPUVOHMK-SJORKVTESA-N 493.449 6.789 30 40 JKEB CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccccc1Cl 409330670 LTTWPPYCESPZEQ-AFPJDJCSSA-N 499.839 5.274 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@H](C)CC)c2ccccc12 1531303420 JVGNZFDQFZFOQC-TXMABLNQSA-N 493.449 6.618 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(F)cc1 1531382581 XDNLZNSRTNWEBF-FDAWAROLSA-N 479.511 5.672 30 40 JKEB Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3C)n2)cc1 715958 BCMXWMDZHGKAHK-UHFFFAOYSA-N 453.567 6.536 30 40 JKEB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)c(OC)c1 995146 NFHHCMJULRJELN-UHFFFAOYSA-N 469.566 5.983 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O 1438883 ROBCTMOINUPRSP-XRHLQHRESA-N 499.563 5.115 30 40 JKEB CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 2133027 LSIDWNBKDSCZRU-GHPADCJBSA-N 470.738 8.207 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 2640117 PQAJQVQBQKBALT-UHFFFAOYSA-N 473.579 5.243 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1OC 2801217 BLLHMQNQXKIHCK-UYRXBGFRSA-N 489.391 5.313 30 40 JKEB CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cccc(I)c4O)ccc3o2)cc1 3082933 APVHQRGODKVYPU-VULFUBBASA-N 496.348 6.853 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 4641082 UMOYXFCZKHWMEH-HHHXNRCGSA-N 496.582 6.426 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 8440075 LFEOLSIYFSHSOH-MHZLTWQESA-N 484.596 5.362 30 40 JKEB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 8896400 WMSLSOLADVKPEM-QGZVFWFLSA-N 477.655 6.059 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 8973725 VGUNRKUVEOIIIR-OAQYLSRUSA-N 478.932 6.180 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 9216316 HQKBKJQTFVKDDV-NVQXNPDNSA-N 491.931 6.064 30 40 JKEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9272967 VTCPTSZDDCYPDE-DNVCBOLYSA-N 466.748 5.404 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccccc1F)c1cccs1 9334112 MWYMRYFPLARYQZ-SFHVURJKSA-N 454.479 5.419 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9334478 UTSYEMNKESLVKH-FQEVSTJZSA-N 464.474 5.128 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccccc3)ccc2O1 9357550 JZQVCGZPFZSDQL-FATZIPQQSA-N 486.524 5.542 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(F)c1)N(C(=O)c1ccccc1)c1ccccc1N2 9553607 BBMHXUFVRPPGDD-XJFCNFDWSA-N 488.562 7.040 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CC[C@H](C)C3)cc1 9907654 IEGISSNPIRFFSW-ZXSUQFSISA-N 464.587 5.902 30 40 JKEB Fc1ccc(C(=NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(F)cc2)cc1 12276011 RSZXNBKGBWNQLF-UHFFFAOYSA-N 459.539 7.794 30 40 JKEB N#Cc1c(N2C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)sc2c1CCCCCC2 12429111 AVZSFGRTDDGJKE-IBGZPJMESA-N 498.570 6.825 30 40 JKEB Cc1nn(-c2ccccc2)c(COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1C#N 13150287 BMFDLXRIDJABSA-UHFFFAOYSA-N 453.527 5.118 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 13592239 GCPXTLBSNXVMGC-CJFMBICVSA-N 463.537 5.545 30 40 JKEB CCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 13843177 OJEQGIGTKVESKL-MRXNPFEDSA-N 455.649 5.686 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(OCC)cc1 14134232 LOZGIGACTUULGZ-UHFFFAOYSA-N 480.634 5.604 30 40 JKEB CCOc1ccc([C@@H]2C3=C(Nc4ccc5ccccc5c42)[C@H](C(=O)OC)C(C)(C)CC3=O)cc1 14945086 LOBGOMNJUKKIQM-JYFHCDHNSA-N 455.554 5.838 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1)c1cccc(Cl)c1 16398811 QYHKZLJHACMVCG-BHGWPJFGSA-N 464.146 6.464 30 40 JKEB COc1ccc(-c2sc(/N=C/c3cc(OC)c(OC)c(OC)c3)c(C#N)c2C)cc1OC 18030517 MEPXYDIIDRJGFT-LGJNPRDNSA-N 452.532 5.389 30 40 JKEB CCCN1C/C(=C/c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1 19117644 HTSDGJOSYMTGJA-VAQFQWRASA-N 455.212 7.062 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1OC 25181991 YXZZMCRFPXZRNE-SANMLTNESA-N 496.623 5.705 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(CC)cc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 27525353 FNYDXFPAPVIYGC-UHFFFAOYSA-N 470.642 5.732 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 27570802 QXEQWYJXHMZSCI-HYARGMPZSA-N 458.470 5.349 30 40 JKEB CCOc1ccc2cc(/C=N\Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)c(=O)[nH]c2c1 31830383 DKJYCHLPKWHBCR-MBTHVWNTSA-N 469.932 5.636 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1 33348845 BQHPHBMLHPNFBZ-JLYGMLMHSA-N 485.609 6.339 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 33932452 MTHOMJKKJPYPHK-WTVARKITSA-N 491.584 5.113 30 40 JKEB CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49625219 WIFVTNOYEPQATM-RFAWQRTRSA-N 483.616 5.153 30 40 JKEB CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(Cc3cccnc3)C1=O)OCO2 101639579 PIPPHHATDQLSAT-UQYJRKKWSA-N 459.527 5.013 30 40 JKEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102513195 GOBQJVJYNWNIMG-HFEWCJDKSA-N 490.537 5.150 30 40 JKEB CCCCCCCn1c(O)c(C(=O)Nc2cccc(Br)c2)c(=O)c2ccccc21 102882617 NVCWUYMGCVNPHT-UHFFFAOYSA-N 457.368 5.692 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(C)o3)sc2c1 102890268 VFFMYHFGLSCGOW-LFVOPCPISA-N 450.541 5.448 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 102932672 ZFMDVVSLMQVPGL-BUANBSPESA-N 470.550 5.548 30 40 JKEB CCCCN(CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F 112009649 QVLUVRLSWSGFQR-UHSQPCAPSA-N 482.640 5.797 30 40 JKEB CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 118918583 PCQOCZFRNWALDD-YVRYDIAESA-N 455.683 5.942 30 40 JKEB C#C[C@]1(OC(=O)c2ccccc2)CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118925319 MCXKVILHTHXERY-IODDZSIWSA-N 460.614 6.110 30 40 JKEB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 118927147 QXRBICYAQPNZOP-LVQCVUQRSA-N 479.690 6.224 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O 408531947 MXBFAQYPZOZBSD-WTTGCPTKSA-N 489.553 6.125 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3O)c2-c2ccccc2)cc1 408739564 CRIUYZUQIBULBM-STKMKYKTSA-N 486.571 7.444 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1cccnc1 408775209 ZRBPXRSITCAXSE-DUPRQXJUSA-N 464.594 6.293 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1C 408811297 AZTXFLALVDRKNE-WGARJPEWSA-N 462.578 6.070 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc2ccccc2c1 408813895 FVABYZLXDSUAAT-JLPGSUDCSA-N 459.567 6.212 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2cccc(OCc3ccc(F)cc3)c2)sc2c1CCCC2 408911193 JJILMLNGRSRZTL-MNBJERMJSA-N 484.596 7.348 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)N2Cc2ccccc2)cc1 408914274 UIFRAUHOWNQIFQ-GIEPNVOJSA-N 495.560 6.967 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)S/C1=N/c1ccc(Cl)cc1 409091280 PDTVHIOAUIUKKU-HQKGYENSSA-N 477.029 7.241 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409101162 AGIBURCCZMJQBH-KGENOOAVSA-N 457.979 6.102 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409130569 IFXNUFVIRDUAER-YDZHTSKRSA-N 479.671 6.523 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)S1 409199854 FHAFMKOJDDAYPY-MTJSOVHGSA-N 464.978 5.342 30 40 JKEB CCN1C(=O)/C(=C\c2cccn2-c2cccc(C(F)(F)F)c2)S/C1=N/c1ccc(OC)cc1 409221006 JDXNILSOLSFDKX-AYXRXYJESA-N 471.504 6.129 30 40 JKEB C#CCn1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21 409274486 DNVWARPPXGEMSA-UHFFFAOYSA-N 472.504 5.288 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OC(C)C)cc12 409299584 UHYJWXBKDVUEMD-UHFFFAOYSA-N 496.567 5.554 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@@]2(C)CC[C@H]2C(C)(C)C(=O)C=C[C@@]12C)C(=O)O 514287796 ANMSZKXWXLXXHA-VLWIFXFUSA-N 450.663 7.304 30 40 JKEB biogenic,in-vitro C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccccc2)O[C@@H]1c1ccc(OC)cc1OCC(=O)O 585267054 GLTPOLIPEQSFKD-JFIAXGOJSA-N 492.999 6.991 30 40 JKEB N#Cc1nc(C#N)c(Sc2ccccc2)c(Sc2ccccc2)c1Sc1ccccc1 1557737 MMEWWNCMPUGYOO-UHFFFAOYSA-N 453.617 7.279 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2C)c(C)c1 2085752 YLQYQFKRYTVZMI-MAHFEZJCSA-N 456.567 6.458 30 40 JKEB Cc1ccccc1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1 2413867 SQJTZLHGWBOXCL-HSZRJFAPSA-N 466.541 5.179 30 40 JKEB Cc1ccc(C)c(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2ccccc2Cl)c1 2645989 UNRZPYKZUZERHS-DEOSSOPVSA-N 468.026 5.351 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C)cc3)c(OC(=O)c3ccc(OC)cc3)c2)cc1 3082627 HVUXEXAMCUVZEK-ZCTHSVRISA-N 495.531 6.201 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)o2)cc1OC 6407829 GQGHJMALILZRJG-GDJIYFAZSA-N 491.584 5.453 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(C)o2)cc1OC 6407873 ACBYBEAGYDHYOL-UZTOHYMASA-N 479.573 5.166 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(C(=O)O)c2)C2=C1CC(C)(C)CC2=O 8396217 GIAPOHLBTXPBKO-UHFFFAOYSA-N 451.563 5.099 30 40 JKEB CCCOc1ccc(C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)c2nc3ccccc3o2)cc1 8437030 XSRJNBZFULPTER-QNGOZBTKSA-N 473.525 6.066 30 40 JKEB Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1 8819833 SQPHZJXEAUWGFQ-NMWGTECJSA-N 477.655 5.704 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O 9158588 RRAAHPAXHHVRHZ-MTJSOVHGSA-N 481.298 5.302 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)S2)cc1 9323743 BHVOAHBDUWYOKR-PXLXIMEGSA-N 467.015 6.782 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 13842934 GJJXJVJJFHDQFS-UHFFFAOYSA-N 491.444 6.204 30 40 JKEB COc1cc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1Cl 15022562 PRTTXJXTKCGOEU-LJQANCHMSA-N 474.896 5.291 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)C)cc2)cc1OC 15920286 DJQNMHULLPCSGK-RUZDIDTESA-N 475.541 5.241 30 40 JKEB Cc1ccc(S(=O)(=O)OC/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc2)cc1 16978802 YPHREQJJBWTFGZ-DQSJHHFOSA-N 475.009 7.013 30 40 JKEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N3)cc1 17041757 PIABEIUZOKXXHA-OAQYLSRUSA-N 461.587 5.473 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)C(=O)NC1=S 19877720 FPMCOMREZHGUMD-VULFUBBASA-N 499.680 5.375 30 40 JKEB CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc4ccccc4c3)c2C#N)cc1 19880079 WWCFMZXELCFRMS-UHFFFAOYSA-N 462.578 6.326 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)cc1 25181273 SKYAHLMAJPHBJH-SANMLTNESA-N 478.633 5.571 30 40 JKEB CCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2 27548497 UQUIPROIHQIBQH-UHFFFAOYSA-N 465.590 5.246 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 33932454 ZQODHEJCJCMZJC-BKVQYAJGSA-N 479.573 5.309 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)s1 35168452 OINRDCCQPQQJKK-GVVDVGIHSA-N 450.372 6.085 30 40 JKEB CCc1ccc(/N=C2/S/C(=C/c3ccc(Cl)cc3)C(=O)N2CCc2ccc(OC)cc2)cc1 35202308 CWYYUASOMSMDCR-OZLPRIQYSA-N 477.029 6.758 30 40 JKEB Oc1ccccc1/C=N/c1ccc2nc(SCc3ccc4c(c3)Cc3ccccc3-4)sc2c1 59472550 QAQLGHDOQHGILV-MUFRIFMGSA-N 464.615 7.616 30 40 JKEB O=C(/C=C/c1ccc(Br)cc1)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O 79098378 PBJWCELTTYYXQE-MDWZMJQESA-N 475.298 5.762 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC(C)C)C(=O)O)C2=O)cc1 101014818 RBKIAXKCRAQBPK-DXAMHKDYSA-N 463.665 6.126 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(OC)cc3)sc2c1 102523251 XIFLFMSNRJLKIK-MOBKVPTQSA-N 490.537 5.231 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@H]2CC(C)(C)CC(=O)[C@H]12 102684803 RGUCLKHGCDFNOL-GCCWUPBUSA-N 457.614 6.316 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 102771395 VJDAGIGMGJIMDN-RPUIFAKWSA-N 482.561 5.554 30 40 JKEB CCOc1ccccc1C(=O)N[C@H](C(=O)N1CCCS/C1=N\c1cc(C)ccc1C)C(C)C 102777826 CGTOKMJROQXGHC-WOLPYFHWSA-N 467.635 5.110 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102874181 NHSIRSOFLQRSRK-MRJHHRETSA-N 460.511 5.223 30 40 JKEB N#Cc1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccccc3)C2=O)sc2c1CCCC2 102912238 HZEMEAFFKBPSFH-RJGXRXQPSA-N 489.984 5.203 30 40 JKEB 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@@]23O[C@@]13C 118936314 WBEVTJNIYWJANT-UHEIGHSESA-N 458.727 7.561 30 40 JKEB O=C(Nc1nccs1)[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)c1ccccc1 215720181 AOBGVWQVJJQOJU-IYAOEYEUSA-N 465.003 6.414 30 40 JKEB O=C1[C@H]2[C@H]3c4ccc(cc4)[C@@](/C=N/c4ccccc4)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 253560317 ARGBQGWTCNVBIQ-BAAOLTKISA-N 499.526 5.548 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc(O)c(OC)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408722465 JCNUOTMEPJNBGI-AFUMVMLFSA-N 461.499 5.859 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)cc1 408741522 MMTQGTAELPQATA-WSDLNYQXSA-N 486.424 6.691 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC)c(Cl)c4)o3)S2)cc1 408759996 PRLTVVABLNSNRW-BKUYFWCQSA-N 466.946 5.841 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2cc3c(cc2Br)OCO3)sc2c1CCCC2 408768330 WEJZTUPREQYURQ-WKIKZPBSSA-N 497.414 5.799 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1cccc(C)c1 408797504 RYPRNXYUEMXSHL-ZKEFIBFISA-N 488.565 5.515 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)cc1 408811336 LCAKSMMBLREKHI-NHDPSOOVSA-N 455.942 5.787 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 408816766 MEDLVFNLUCWQOR-JLPGSUDCSA-N 475.541 6.383 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-] 408914013 SARMXCZIWZUXCZ-HUOZHCEOSA-N 459.527 5.716 30 40 JKEB COc1ccc(/C(C)=N/Nc2nc(-c3ccc(C)c(C)c3)c(-c3ccccc3)s2)cc1OC 408976140 POBPYOIECPQYKK-VUTHCHCSSA-N 457.599 6.947 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1)c1ccccc1 408976801 SHRISMHVEAVKFE-WGOQTCKBSA-N 455.495 6.328 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3cccc(Cl)c3)c2C#N)C1 409076529 AJKXUEXTALCMOX-OSGIAPPUSA-N 463.046 7.754 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc([N+](=O)[O-])o3)c2C(=O)NCc2ccco2)C1 409076561 BMBVBOCVVHWUKC-IDFPFIHXSA-N 455.536 5.674 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(Br)cc3)c2C(=O)NCc2ccco2)C1 409082817 TWMFHOMHXBYIEQ-QWKVUHSCSA-N 499.474 6.935 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1 409085668 ZMIXDWCORBSZSS-MUMMCSRCSA-N 450.604 6.181 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccc(F)cc1 409168488 LPAHAUVSJDZFBZ-CFRMEGHHSA-N 474.513 5.521 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)c1 409173986 OSDMDSAEDMCXEX-ZVHZXABRSA-N 485.565 5.379 30 40 JKEB Oc1cccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 409187538 RQKSYZCLTPCQHZ-FMCGGJTJSA-N 461.153 6.247 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(N2CCCC2)cc1 409215566 BHUZYHYUHBORGG-UHFFFAOYSA-N 476.617 5.057 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccccc2)cc1 409219012 ZNXMFWUVNZBGRO-MFKUBSTISA-N 453.336 5.616 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409225709 ODIPABQXKAXVDF-VULFUBBASA-N 467.909 5.723 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)S/C1=N/c1ccc(OC)cc1 409236927 IEJVOHISLCBVPB-VFHZPEHISA-N 459.615 6.343 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)S/C1=N/c1ccc(OC)cc1 409246468 BROAVXROTORSKC-GNPNYKALSA-N 462.527 5.586 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 409293784 JGKFLSOYVHBPET-UHFFFAOYSA-N 476.448 5.860 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1C1CCCCC1 409296229 SMJTXSWLOAEFQH-UHFFFAOYSA-N 499.014 7.269 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)CC 409319914 NPCFUSOPUVTUDI-AWEZNQCLSA-N 476.802 5.824 30 40 JKEB Cc1cccc(Cn2c(C)c(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)c1 409404967 RSHNRXHYZSKHIL-UHFFFAOYSA-N 482.587 6.566 30 40 JKEB CCCCCCCCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330200 LCOYWFGCKKYREK-ZCXUNETKSA-N 470.504 9.882 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OC 1531225130 SEHVFRJVHRNJNE-MIDUAYCOSA-N 493.199 5.326 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1OC 2084547 LOGUFIYSCGMDJR-QIFMOKMOSA-N 472.610 6.746 30 40 JKEB CCn1c(S[C@H](C)C(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 3504437 PICINECDXYKFFO-OAHLLOKOSA-N 474.417 5.699 30 40 JKEB Fc1cccc(Cl)c1/C=N/c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 3669337 HWBLNWJFWRJMBQ-NSKAYECMSA-N 481.832 8.439 30 40 JKEB CCCCCCCCN1C(=O)/C(=C\Nc2cc(Cl)ccc2Cl)C(=O)N(CCCC)C1=O 8431409 AYQITWOXKGSQDH-VLGSPTGOSA-N 468.425 6.241 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8438565 FRLIBBSAZDPDDL-IFMALSPDSA-N 498.417 5.504 30 40 JKEB Cc1cc(-c2cccs2)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 8451111 SGLCBDVRQFZCTR-UHFFFAOYSA-N 450.614 5.533 30 40 JKEB C=CCn1c(SCc2nnc(-c3cccs3)o2)nc2scc(-c3ccco3)c2c1=O 8668883 OVQYVCYNKIAKOB-UHFFFAOYSA-N 454.558 5.308 30 40 JKEB CCCC/N=C1\S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1CCCC 8821662 ZDWYSVCNKPKXDE-LSDFYIEESA-N 457.039 6.792 30 40 JKEB COc1cccc2cc(-c3csc(N/N=C(\C)c4ccc(Cl)cc4Cl)n3)c(=O)oc12 9058721 MOYQYMTYPGVZBT-OPEKNORGSA-N 460.342 6.068 30 40 JKEB N#CCC(=O)Nc1ccc(C(=O)O[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 9882234 GIFKIOIUPZOSPT-QFIPXVFZSA-N 481.430 5.094 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2F)c(Cl)c1 12402399 FPTTUDYLOQNUPB-MHZLTWQESA-N 476.979 7.280 30 40 JKEB biogenic,in-vitro COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 12571528 QQOWUIBVKRXNAM-MUFRIFMGSA-N 453.933 6.196 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)c1 13568653 VPUMJIVLZSZTSD-CLYVBNDRSA-N 456.542 5.692 30 40 JKEB Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)c(C)c1 13574982 UMYRLYSSSPCYPI-ZRDIBKRKSA-N 475.566 5.406 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 14133298 ZPHVZOPPAXDSKX-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)cc3C)N([C@H](C)C(C)C)C2=O)cc1 15911422 XKJIYPBYOKWQPU-KERPMIIGSA-N 465.619 5.511 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)c1 16671697 IDBBOAOPSMZBJD-KDSGZEPYSA-N 473.576 7.223 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)cc1 17307579 RHUAZONFPBEAGQ-OAQYLSRUSA-N 494.016 6.091 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1 18058335 CXWLQMNZOKULBE-XTEPFMGCSA-N 489.571 6.256 30 40 JKEB COc1ccc(/C=N/c2cccc3c(/N=C/c4ccc(OC)cc4OC)cccc23)c(OC)c1 18069006 WITIZWWTRUVSIH-YAGSLNJISA-N 454.526 6.375 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 19892316 ATMLVPNWUXFMOK-CCLHPLFOSA-N 493.575 5.548 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 19898625 HPBUSKYDRCOZPM-CCLHPLFOSA-N 491.584 5.114 30 40 JKEB COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2CN(C)Cc2ccccc2)C1=O 20650845 ZUGYXZLIDLMVCB-QRVIBDJDSA-N 480.358 5.412 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 35147503 WBHMGDHVSSIWLH-DEOSSOPVSA-N 485.471 5.036 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)c1ccc(Br)cc1 59194490 ZGCTUGWGAVEAOS-YDZHTSKRSA-N 452.333 5.724 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/C)O)[C@H]1c1ccc(Cl)cc1 101152690 AZNHASPCMAXIGO-XIYFGJGBSA-N 476.101 8.106 30 40 JKEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 102168972 JEXJGHTZKVSGIY-SBXHHDGASA-N 485.024 5.057 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102510212 FQHNOQHSJFMXDU-ZZIWUOEGSA-N 484.577 5.856 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102696079 LYWRPIROZQVIQC-MOBKVPTQSA-N 474.538 5.477 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 102894147 BPMZMMXQIQELNJ-YDJIHCHBSA-N 452.279 5.215 30 40 JKEB CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525436 JEXYDNQJEDESGU-UHFFFAOYSA-N 468.244 7.721 30 40 JKEB C(=N\CCCCCC/N=C\c1cccc2cc3ccccc3cc12)\c1cccc2cc3ccccc3cc12 104063782 NTJMJJAANJGLPV-MEDPLMNLSA-N 492.666 9.398 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(OCc2c(F)cccc2Cl)cc1 113835037 RSNZMPHEQXTQKI-CIAFOILYSA-N 473.356 6.603 30 40 JKEB COc1ccc(/N=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)cn1 408542180 HVEISLUHDREWTP-QRQIAZFYSA-N 459.546 5.055 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)sc2c1CCCC2 408582657 OODJVXBQUSLDNJ-UHFFFAOYSA-N 454.621 5.080 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(/N=N/c3ccccc3)cc2O)sc2c1CCCC2 408846444 JOSPOFJNESORPQ-REIJUKGRSA-N 484.581 7.022 30 40 JKEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408935222 NADUIWCEDCOPMT-ULPWCQAASA-N 495.860 5.970 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1Br 408937104 HWWJZYCCWXQPLW-KZCOLGKUSA-N 499.452 7.899 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(OC)cc3)N(C)C2=O)c1C 408960793 OCAKXFKTCCKPPF-CLHPWSKPSA-N 459.615 6.207 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCCC3)cc2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 408961420 SSTZKYNACXUHEC-XJRKAXCFSA-N 490.673 5.003 30 40 JKEB Cc1c(Cl)cccc1-n1c(C)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1C 408963182 AORKQBZZLQMSEU-RGVLZGJSSA-N 490.843 7.254 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(N4CCCCC4)cc3)N(C)C2=O)c1C 408966703 NBCLXEJRAWKYID-BLWVTCSASA-N 498.696 6.881 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)c2ccccc12 409015867 PEFVWYDAEQIFLX-BIZUNTBRSA-N 496.676 8.189 30 40 JKEB Fc1cccc(CSc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c3ccccc23)c1 409036589 LSWPJCSMXOAINZ-OHUIHDMLSA-N 478.408 6.985 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S/C1=N\c1cccc(C(=O)O)c1 409055769 BAIRHFKPSIOKFQ-XHFTXJRRSA-N 493.497 5.186 30 40 JKEB CC(C)Oc1ccc(Br)cc1/C=N\c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409085352 XAOGFQFPYHJZCY-NCQSQGRDSA-N 459.453 7.071 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccccc1F 409085914 PCLZXSWZTGJXIF-MSXFZWOLSA-N 474.286 5.530 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409125596 DAXBZKSFNGDKED-FQEVSTJZSA-N 474.340 5.037 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(C)cc1 409213513 PLIHQKLLIKDTOU-ZCTHSVRISA-N 471.984 8.169 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1cccc(C(=O)O)c1 409215032 ZJKZKDONCVGFHG-NAKRTNOJSA-N 468.575 5.062 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1 409216168 FWBOFVSTIFLTIT-IFRROFPPSA-N 461.537 5.387 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 409231252 JBTMYGZSTBXIHV-YBFXNURJSA-N 461.345 5.222 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cccc(OCc3ccccc3F)c2)S1 409246950 LPJJOEDETVOGRN-LPYMAVHISA-N 452.938 6.258 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OC(C)=O 409287425 VECJQCJHMQDXPB-UHFFFAOYSA-N 467.481 5.016 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OC 409293295 JZHNLTDQECTIHE-UHFFFAOYSA-N 470.367 5.106 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c(Cl)c1 1531225158 UKIXUSLROFVOJE-BHGWPJFGSA-N 483.193 5.699 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCc2ccccc2)cc1 1531292117 HHNOAIOCJIXNDK-JVWAILMASA-N 476.374 5.573 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cn2)c1 1531384208 WTENIZGOVGPMJE-LQKURTRISA-N 463.453 5.041 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)c1 1077520 YXGVIBVJLRLCIB-QYBDOPJKSA-N 464.487 6.694 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 1082025 VZWAGRHAVHUPEK-GSDGAUQMSA-N 473.613 5.961 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C)o3)sc2c1 1450575 WHYYHYDNVVKAGA-JOCHJYFZSA-N 474.538 5.552 30 40 JKEB CCCCCOc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)cc1 1705142 BIGVMVXVFKVETK-UHFFFAOYSA-N 470.612 8.360 30 40 JKEB CCCCCCCCOc1ccc(/C=N/n2c(O)nc3c([nH]c4cc(OC)ccc43)c2=O)cc1 1861439 ZSJLLJFVPLJYKS-WPWMEQJKSA-N 462.550 5.214 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 2073987 IRMDXRHQXVGXAW-CCLHPLFOSA-N 493.575 5.548 30 40 JKEB CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)cc1 2103349 WXDNHVDBWGUEME-UHFFFAOYSA-N 465.622 7.309 30 40 JKEB COc1cc(Cc2ccc(N/C=C/C(=O)c3ccco3)c(OC)c2)ccc1N/C=C/C(=O)c1ccco1 2157588 XQWFHUNMEGKVEY-PHEQNACWSA-N 498.535 6.098 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1Cl 2319633 BDYWRCPZUNHGSA-NRFANRHFSA-N 467.949 5.019 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4)nc3c1[C@H]2c1ccccc1 2434511 MRQKXUMYGMMBKL-FQEVSTJZSA-N 456.933 5.612 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(C)c3)c(OC(=O)c3ccc(OC)cc3)c2)cc1 3089164 NFQXINZUOBPHGU-ZCTHSVRISA-N 495.531 6.201 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccc(Cl)cc2c1=O 3443436 XFBYICWTYWOESH-QGZVFWFLSA-N 476.001 6.022 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2cccc(F)c2)cc1 9086515 DZVOUJLBMPENSE-MMTVBGGISA-N 456.517 5.755 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(Cl)cc1)c1cccs1 9123647 HHHGVGHWNZKJNE-SFHVURJKSA-N 470.934 5.933 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C1=O)cn2C 9422255 ZYIHTEHFLKOHNV-BHGWPJFGSA-N 495.940 5.224 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1 9775611 XHKOTTKLCNAKGD-UHFFFAOYSA-N 471.616 6.754 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 9985752 HQCZLNOZLWCISF-OSPHWJPCSA-N 467.587 5.166 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc2c(c1)CC(=O)N2 12613973 NQYALWYVEQNLQR-UHFFFAOYSA-N 496.592 5.180 30 40 JKEB C#C[C@@H]1C[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C=CC2=C4C[C@@](C)(CO)CC[C@]4(C)CC[C@]23C)C(C)(C)[C@@H]1O 12658461 ZZCNSZHRBUQFSV-MALFONBPSA-N 464.734 6.921 30 40 JKEB biogenic C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(OC)c(OC(F)F)c(OC)c3)c12 12682929 BQWMQNFRFXBPMJ-ZHACJKMWSA-N 467.472 5.298 30 40 JKEB C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc2c(c1)Nc1ccccc1S2 12693360 YYSAHNAEKYIWML-VFZVERKOSA-N 499.621 5.559 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3ccccc3c2)nnc1[C@@H]1COc2ccccc2O1 12756572 QMUHUCTZXYNZFM-UUOWRZLLSA-N 486.597 5.099 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567960 KCVYXYVZEFWFDY-OAHLLOKOSA-N 459.901 5.033 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 16138611 QGJZLNKBHJESQX-FUKRSKRZSA-N 456.711 7.090 30 40 JKEB CC(=O)N1/C(=C/C(=O)c2ccc(C)cc2)C(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc21 16291682 HHIIDQRHWMJEKC-XHLNEMQHSA-N 487.555 5.963 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1 16728939 NGWNNVHSOPAYRM-UHFFFAOYSA-N 469.315 7.247 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20101101 PMTDENKFANGCQU-AREMUKBSSA-N 478.633 5.122 30 40 JKEB Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccc(C)c(C)c5)o4)nc3C#N)CC2)cc1 33026953 VSFYMCSQLBRFID-UHFFFAOYSA-N 496.567 5.273 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1cccc(Cl)c1Cl 59105972 HDNACQCVUHSJPZ-YBFXNURJSA-N 460.361 6.432 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(C)c(C)c1 71405292 HPOQTWRKSTXAKN-UEAMBXKFSA-N 462.402 5.757 30 40 JKEB FC(F)(F)c1cccc(N2C(=S)C3(CCCCC3)[C@@H](N3CCOCC3)/C2=N\C2CCCCC2)c1 71405905 MSLMDPGBPIDJJL-FILRDALWSA-N 493.639 6.235 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 86046439 WGNBXLBBAVTMCK-UHFFFAOYSA-N 452.808 10.712 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)cc3)C2=O)Sc2ccccc21 100201099 JWRBVMUHVDWTIR-GZCDXWOBSA-N 471.651 7.181 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 100480939 HCROGLHXIGDAMK-DADJGAKYSA-N 495.560 6.528 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)c(OC)c1 102800905 ZZHKMYBCHBSLIY-HOGKFDNTSA-N 494.341 5.093 30 40 JKEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102874817 VGACVGYWAPSHJJ-JBCNATCCSA-N 492.578 5.310 30 40 JKEB C=CC/N=c1/scc(-c2cc3ccccc3o2)n1/N=C/c1ccccc1I 103371503 MREZEYAAVYDZSL-BXWSFNFDSA-N 485.350 5.536 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)=O 103664855 YYSXMXRBSUXWHP-UHFFFAOYSA-N 494.889 11.882 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C)S/C1=N\c1ccccc1 208446255 MJNKZSDYCGOPGM-NMRWETQTSA-N 461.631 5.959 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Br)c(O)c(Br)c1 408530251 LOXBDZDHXFCGGH-QPEQYQDCSA-N 488.588 5.462 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 408590222 GVRWFUJSRPECTN-MUFRIFMGSA-N 471.354 6.604 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OCC)c1OCc1cccc2ccccc12 408593558 BJAZYRVLEKVCIF-FMFFXOCNSA-N 476.576 6.968 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3c(Cl)cccc3Cl)nc2-c2ccccc2)cc1 408723454 VFYQAZNQQJZRAV-DHRITJCHSA-N 454.338 7.443 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 408734610 ZPVVRDBKWOEYNC-LQDNNDEMSA-N 481.857 5.109 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 408812330 MRRBEMVSPYIYBZ-UQQQWYQISA-N 471.578 6.552 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccccc2OCc2cccc(Cl)c2)S1 408816110 SNGKNUSNBODFDH-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB COc1cc(C)c(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1C(C)C 408913305 PXEHYNCQEIYXQC-KWUUABPOSA-N 470.638 7.240 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OC 408921249 MPBSBJXVGZDYSX-UHFFFAOYSA-N 457.998 5.961 30 40 JKEB CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408967181 TWEUGBKOKAMYTN-YBFXNURJSA-N 477.380 5.147 30 40 JKEB Brc1cccc(-n2cccc2/C=N\c2cccc(I)c2)c1 409014772 YLNBFFNSCNGOSL-NDENLUEZSA-N 451.105 5.595 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2ccc(OCc3ccc(I)cc3)cc2)nc1 409063528 BVDCBQZRPRXDQU-KBKYJPHKSA-N 497.258 5.730 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c2C#N)C1 409086299 YYBBSAQDQIPEOR-ZKJHFGPLSA-N 467.978 7.343 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409091398 QFYRBGBBAGZJDF-KQACQGCHSA-N 464.631 6.571 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O 409151145 GUJZBBBKCAYPCG-KEBDBYFISA-N 465.874 5.616 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409200017 FIQGVCSSPNHJJV-LGJNPRDNSA-N 498.815 6.872 30 40 JKEB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409233848 IATROWVWNLXWMU-FSJBWODESA-N 487.943 5.201 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OCC)c1O 409289665 HKVKZZUALYNGQW-UHFFFAOYSA-N 495.535 5.533 30 40 JKEB Cc1ccc(-n2cccc2C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1C 409302364 IKUYCHWHQIDFSJ-UHFFFAOYSA-N 486.497 6.372 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(F)c2)o1 409304058 PLTRAOALUQEVFW-UHFFFAOYSA-N 468.326 5.783 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)CC)c2ccccc12 409314650 GQQRYZUUTUJFHE-IAGOWNOFSA-N 479.422 6.480 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409332154 KEVJRLMUEDHMKK-UHFFFAOYSA-N 468.326 5.783 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccccc1Cl 409345142 KPUMYAWWSJKKHI-UHFFFAOYSA-N 467.809 5.647 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C(C)=O)c2ccccc12 1531245054 LDGWALAOCUCQQW-WOLHVBPDSA-N 479.378 5.478 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037875395 QHOKOLAEFRAIDE-JUIYCPNDSA-N 464.508 6.607 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(OC)c(OC)c2)[C@H](C)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037879113 VTMQYDANHQZBQK-IUFCOECKSA-N 490.980 5.655 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2)cc1 1411020 WCZHKFOQEHNLIV-AREMUKBSSA-N 466.537 5.388 30 40 JKEB N#Cc1c(-c2ccco2)cc(-c2cccs2)nc1SCC(=S)Nc1nc2ccccc2s1 2092717 YONSQIRGHYVCMV-UHFFFAOYSA-N 490.660 7.083 30 40 JKEB CCCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O 2100443 WTAMVYVXLRLBFO-JYFHCDHNSA-N 464.009 5.477 30 40 JKEB biogenic CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 2757636 GOXPZNDMCLBCHX-DCFHFQCYSA-N 494.006 6.717 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 6245811 PZTUCQYCUJECEU-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccc(Cl)cc3C=C[C@@H]21 8427338 IUNQXVQUJSHZRD-SDHSZQHLSA-N 453.904 5.763 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)cc1 8430550 DMOJISMKYCBSGH-SOKVYYICSA-N 458.945 6.357 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2F)nc2scc(-c3ccco3)c2c1=O 8668787 AFXLLXNHSDETSF-CYBMUJFWSA-N 455.536 5.162 30 40 JKEB N#Cc1c(SCc2ccc([N+](=O)[O-])cc2)nc(-c2cccc(C(F)(F)F)c2)c2c1CCCC2 8857422 NRVVOGLBWZCASN-UHFFFAOYSA-N 469.488 6.718 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2cccc(OC)c2o1 8884991 NGZSXMWJQDODPJ-AWEZNQCLSA-N 469.592 5.079 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC[C@H](C)Sc2ccccc21 9171412 YITGBZGJNNCSNK-KRWDZBQOSA-N 484.622 5.192 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 9175170 YPSYADFAJYFHTP-QHCPKHFHSA-N 470.550 5.786 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)Sc2ccccc21 9236145 PTWGZRYSYNWWSX-MTJSOVHGSA-N 468.328 6.266 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)C1CCCCC1)c1ccccc1N2 9264270 RLLYGTCQBYBSNQ-KPURRNSFSA-N 466.581 6.761 30 40 JKEB C=CCN(C(=O)CSc1nnc(-c2cccc(Cl)c2)o1)c1nc(-c2ccccc2)cs1 9646520 NGDALIXKJZTZCN-UHFFFAOYSA-N 468.991 5.825 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1 11612178 OIJKBDLHFRXUTC-UHFFFAOYSA-N 467.616 5.042 30 40 JKEB O=C1/C(=C\c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)Oc2ccccc21 11615319 SJSXTEUBZXVCLW-JJEHFPDLSA-N 470.160 6.612 30 40 JKEB O=C(Nc1sc(N/N=C/c2ccccc2Cl)nc1-c1ccccc1)c1ccc(F)cc1 12062478 WSMRQGUPUDTQRR-VULFUBBASA-N 450.926 6.301 30 40 JKEB O=C1/C(=N\Nc2ccc(/N=N/c3ccccc3)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 12275802 WKXPJAQFWLPPLJ-PWIDZKHHSA-N 489.495 6.229 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)C34C[C@H]5C[C@@H](C3)CC(c3ccccc3)(C5)C4)c2C#N)C1 12565374 UFIBGCAVTYTTBI-XQCFTWKESA-N 488.653 5.764 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)Cc1cccs1)c1ccccc1N2 12652466 COMVISFDKXTOIF-CBZJRKILSA-N 470.550 6.077 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/n2c(-n3nc(C(F)(F)F)cc3-c3ccc(Cl)cc3)n[nH]c2=S)cc1 13115373 XWLVTPUGATXEIK-YSURURNPSA-N 493.858 5.256 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2cccc(O)c2)c1 13286117 UJRHPAQYZLDHFX-NPGCFZLRSA-N 480.014 6.533 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c(OC)c1 13756721 UOHRSQMOCIVYNQ-LGJNPRDNSA-N 453.329 6.067 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc2ccccc2s1 13879731 GFRWOVLCRUCXRW-UHFFFAOYSA-N 465.604 5.000 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2ccc2ccccc32)ccc1OC(=O)C(C)C 14983609 WNBIWJCXNHORGV-AREMUKBSSA-N 469.581 6.610 30 40 JKEB O=C(Nc1ccc(/N=C/c2ccccc2OCc2ccccc2F)cc1)c1ccc(Cl)cc1Cl 16450104 RNUXVUGAODJOBS-WCMJOSRZSA-N 493.365 7.714 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccccc3Cl)sc2NC(=O)c2ccc(F)cc2)cc1 16754011 VSZKGNOTFZMLJT-MZJWZYIUSA-N 464.953 6.609 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(O)nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 17155931 CLFARWCPROCVEJ-IBGZPJMESA-N 494.960 5.601 30 40 JKEB Brc1ccc(/C(CSc2nc3ccccc3s2)=N\Nc2ccccc2)cc1 18194578 DVZMBYRDPQVHLZ-PLRJNAJWSA-N 454.418 6.667 30 40 JKEB Cc1cc(/N=C/c2cc(Cc3ccccc3)ccc2O)ccc1NC(=O)c1cc2ccccc2o1 32112078 KSUGGIXXMGLHHJ-ZCTHSVRISA-N 460.533 7.041 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(C)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984465 OQSHCBXJAZYUOW-UHFFFAOYSA-N 471.937 5.836 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccccc3Cl)o2)oc1N1CCN(Cc2ccccc2)CC1 33324476 YIWRQSCGOYBBDF-UHFFFAOYSA-N 474.948 5.361 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 58882382 BCCURIQYSVKLJM-ONUIUJJFSA-N 496.563 5.198 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cccc(Br)c3)C(=O)N2c2ccc(CC)cc2)cc1 59104961 WIZQTYDNVVIWQB-NMRWETQTSA-N 491.454 7.383 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 59426340 TXOXPFMTUKKMSF-NJZRLIGZSA-N 457.533 7.779 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc3ccc(/N=C/c4c(F)cccc4Cl)cc3s2)c(C)c1 59461307 XEHBIVNWRDKCIR-KVSWJAHQSA-N 498.048 7.495 30 40 JKEB COC(=O)c1cc(/N=C2/C(=O)N3c4c2cccc4[C@](C)(c2ccccc2)CC3(C)C)cc(C(=O)OC)c1 100117659 KYGICUBGKNUYQF-ARYYAAAWSA-N 496.563 5.216 30 40 JKEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)cc1Cl 101650238 DRTQOJQNCAIEOY-TZBHCYISSA-N 456.782 5.545 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102507166 PNPPZHVDMJKQRP-JBCNATCCSA-N 460.486 5.070 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 102528843 WYTUXPFMEDYKQC-QOJBNDRUSA-N 480.998 6.254 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2cc(C)ccc2C)c2nc3ccccc3nc12 102818224 GPSNFPFFIXZZPM-UHFFFAOYSA-N 458.606 6.680 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102861965 OYHKVWLUUCCOJV-NPJIAGGLSA-N 498.604 6.363 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)ccc1Cl 103012925 BZNQGBRMSYDCSK-IDVKNYFZSA-N 491.028 5.415 30 40 JKEB C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918037 HRDICSRHUYHWAD-WLEONFJYSA-N 492.747 9.293 30 40 JKEB C#CCOc1c(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)cc1OC 214185543 ITRXJVTZLBJHMV-VCHYOVAHSA-N 492.778 5.360 30 40 JKEB O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1nc(-c2ccc(Cl)cc2)cs1 215721839 HSVVLVFEAVABSB-KKMKTNMSSA-N 499.448 6.993 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3ccccc3)cc2Br)c(Cl)c1 408566865 ISTCDYKXPTZOCJ-WYMPLXKRSA-N 450.163 6.781 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)c2C#N)C1 408571358 AKBBOZUWDYJWAT-GPZRYRNASA-N 489.666 6.557 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1/C=N/OCc1cccc([N+](=O)[O-])c1 408588563 BVVIZWJQBNIRTO-DHRITJCHSA-N 466.291 5.359 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(F)cc1 408772313 NXTILBFHBURNGO-ASZNLBCTSA-N 474.601 6.295 30 40 JKEB CC/N=C1\S/C(=C\c2oc(Nc3ccc(Cl)cc3)c(C(=O)OCC)c2Cl)C(=O)N1CC 408816349 JKSPOFCCFLVRFU-JGUWBDOCSA-N 482.389 5.819 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc1 408897015 MBRLRLKXBYPKQJ-UHFFFAOYSA-N 479.661 6.198 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 408932572 XNVXHVARCPSZGV-LQKURTRISA-N 471.384 6.168 30 40 JKEB Cc1cc(C)cc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccc(C)cc5[C@H]5C=CC[C@@H]54)cc3)cc2)c1 408944691 URIVKCOENDMKQE-TWFPVSKMSA-N 498.670 8.768 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(O[C@H](C)CC)c(Br)c3)S2)cc1 408953050 OCTYMHCDAFYXPU-GNUZOCDUSA-N 475.408 5.917 30 40 JKEB Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C(=O)N1C 408962151 QKEOYFYRUZCPJY-UHNDKFMOSA-N 476.510 5.194 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccccc1C#N 409050413 VMCJXZITTTVGEY-TWUOJQIPSA-N 497.798 5.903 30 40 JKEB Clc1ccc(COc2cccc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)c2)cc1 409068773 VIMAOGZSCHPHRP-LGJNPRDNSA-N 498.833 7.251 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409122246 ZKYMEWZJEXTWCJ-UHFFFAOYSA-N 451.588 5.810 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(C)C3=O)o2)c(Br)c1 409163193 NJKNGXGQKRNXSR-ATAQLJSPSA-N 453.361 6.251 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(Cl)cc2)nnc1-c1cccc(Cl)c1 409188604 FLAGRBPHHITHPP-VULFUBBASA-N 498.395 7.082 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409201472 NIDGCMMVNQOYSF-MTDXEUNCSA-N 477.969 6.959 30 40 JKEB Cc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1Cl 409203129 UPPOZPYTWVYLHQ-LUOAPIJWSA-N 469.246 7.772 30 40 JKEB CCc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409214680 ZTIZNAGZKOFCSZ-LGJNPRDNSA-N 463.202 7.648 30 40 JKEB Fc1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccccc2)cc1 409216286 JUDSDKUHZGCSFI-WYMPLXKRSA-N 463.144 6.680 30 40 JKEB C=CCn1c(C)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409281036 LGWBZHVRWBBPRC-UHFFFAOYSA-N 458.521 6.141 30 40 JKEB C=CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409322206 JHFIPSRTEAMODI-INIZCTEOSA-N 484.394 5.518 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1OC 409345220 KONCYHKXXPHBFG-SFQUDFHCSA-N 466.422 5.004 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409406103 WFGRSZREMPEIGU-UHFFFAOYSA-N 460.331 5.273 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 844144 CMDPTNMZFPWNDY-UZUQRXQVSA-N 456.369 5.918 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3OC)n2)cc1 976594 BYSYOAKNGHMCFE-UHFFFAOYSA-N 481.577 6.035 30 40 JKEB Cc1ccc([C@H]2C(/C=N/CCc3c[nH]c4ccccc34)=C(c3cccs3)Oc3ccccc32)cc1 2270225 OVHDXYXMRYXKNF-VMCVTNGESA-N 474.629 7.787 30 40 JKEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(Cl)cc1)c1ccc(OC(F)F)cc1 2732183 HNARRBSXMBPJDG-HNNXBMFYSA-N 470.785 5.247 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccccc1I)Nc1ccc3ccccc3c12 3169254 DMSMLOMACOJYEF-HSZRJFAPSA-N 451.307 6.118 30 40 JKEB C/C(=N\Nc1ccccc1)c1sc(-c2cc(Cl)nc(Oc3ccc(Cl)cc3)c2)nc1C 4289336 DAXGRRHAZMMKLL-RWPZCVJISA-N 469.397 7.449 30 40 JKEB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccc(C)cc3)c2C#N)cc1 6246494 NJYVALROEQDWTA-UHFFFAOYSA-N 495.579 6.668 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)cc1 6246559 QJQJMYXJWYEHIF-LJQANCHMSA-N 494.576 6.623 30 40 JKEB CCOC(=O)C1=NO[C@H](COc2ccc3ccccc3c2/C=N\OCc2ccc(Cl)cc2)C1 8781481 PPGRPWXUJBTSTG-MRYGXTKYSA-N 466.921 5.131 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 9065081 PQYCECYPIBMUDB-NPJIAGGLSA-N 478.633 5.146 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9065434 HDNZKPZECBWUIW-DEOSSOPVSA-N 484.577 6.095 30 40 JKEB CN(CCC#N)C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 9220663 YOFRPEFATIOQNO-UHFFFAOYSA-N 479.915 5.071 30 40 JKEB Oc1ccc(/N=N/c2cccc(Br)c2)cc1/C=N/c1ccc2c(c1)oc1ccccc12 9280151 JVUINQNYDRQPEN-AYLZGIOVSA-N 470.326 8.220 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)/C=C/c4ccccc4)c3C)C2=O)c2cc(OC)ccc21 9423075 GQVNWIMJKOIVIS-OHRRRPBESA-N 479.532 6.213 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccncc3)cc2)c1 9435232 BKVQXQGUNWRLTL-HSZRJFAPSA-N 483.549 5.208 30 40 JKEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 9777540 PBZQPDADXIZTMY-DCBAJMHUSA-N 481.524 5.134 30 40 JKEB O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(-c2ccccc2Cl)o1 12284816 HNQDKWOTXVCIDI-RMKNXTFCSA-N 454.265 7.318 30 40 JKEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc2ccccc2c1 12621796 DVIBFNVBXNJNPI-WGOQTCKBSA-N 494.960 6.038 30 40 JKEB O=C(Nc1sc(N/N=C/c2ccccc2Cl)nc1-c1ccc(F)cc1)c1ccccc1 16751618 FKWXZVMZLWEOAS-VULFUBBASA-N 450.926 6.301 30 40 JKEB O=C(/C=C/c1cn(C[C@@H](O)CNCCc2c[nH]c3ccc(F)cc23)c2ccccc12)c1cccs1 16957683 POEPJRNMVHIPAS-FNNXTJRKSA-N 487.600 5.413 30 40 JKEB C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1[C@@H](C)Oc1ccc(C)cc1 20367931 OKTHECZFTXYZGK-QGZVFWFLSA-N 492.626 6.057 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)c(C)c1 24081127 LTUJMWICEWMEPB-XMMPIXPASA-N 483.008 5.133 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1ccc(C(C)(C)C)cc1 27563747 FTXAIHFUMHHVCX-SANMLTNESA-N 486.616 5.821 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc(C)cc2)c1 35163949 UDMLAANOSDVPCJ-HHHXNRCGSA-N 496.563 5.315 30 40 JKEB CC(C)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)/N=C(\O)[C@@H]2Cc3ccccc3CN2)cc1 35485304 KAINOMYKTSSAJL-NSOVKSMOSA-N 480.612 5.512 30 40 JKEB biogenic CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccc(C(=O)O)cc1 35656289 VYKDEFYICHRUAH-PGBYLALNSA-N 463.471 5.177 30 40 JKEB N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccccc1Cl)N1CCCC1 35671648 ZOHAOMNRJWVCEW-OAQYLSRUSA-N 457.361 5.681 30 40 JKEB CCn1c2ccccc2c2cc(/N=C3/S[C@@H](CC(=O)Nc4ccccc4)C(=O)N3C)ccc21 61878139 DKJZLGBOWOGDDO-GYRUEZOASA-N 456.571 5.405 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2)cc1/C=N\c1ccc2c(c1)oc1ccccc12 96026162 BMUJYQGZMQGEBH-NTFVMDSBSA-N 456.339 7.396 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1 97968966 NYMKBNPUZUQIKH-HIXSDJFHSA-N 453.673 6.870 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)S2)cc1 100194681 VDBIIJOYEVSJPJ-OVCLIPMQSA-N 498.196 5.208 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 101287081 ZBQLZEOHKRJZBH-JBCNATCCSA-N 485.323 5.481 30 40 JKEB CCCCCCCCCC[C@](CCCCCCC)(CCCCCCCC)CCCCCCCCC 101996362 FEIFRHBKEQKLTC-PGUFJCEWSA-N 492.961 13.755 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102528848 WYTUXPFMEDYKQC-ASBZNUFUSA-N 480.998 6.254 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1C 102529055 IQBMLBHYZRZUQP-IUKMQXEJSA-N 482.596 5.077 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1 102698016 ILVRBUKVKRGZQG-UUALVTFQSA-N 492.660 5.356 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102860466 ASRCRCSQFIRTGO-HOGKFDNTSA-N 488.634 6.590 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 123261624 JBNKMIVUWXRCOY-RPCFZFLMSA-N 484.765 8.119 30 40 JKEB CCCC[Sn](CCCC)(CCCC)C1(CCC[C@H]2CO2)SCCCS1 195752112 QCYSHQDYGWJLSK-USHJOAKVSA-N 493.411 7.510 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1ccccc1OCc1cccc2ccccc12 408748324 BXWFEBFUAMSSGT-MFKUBSTISA-N 470.981 6.964 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(OCc4ccc(Cl)cc4)c3)S2)cc1 408891392 PYZNJOYRMGORFF-UCQKPKSFSA-N 480.973 5.828 30 40 JKEB CCN1C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccc(N2CCCCC2)cc1 408929749 NLJQJOJJHDVKIT-NHLKUQRSSA-N 460.647 5.923 30 40 JKEB Cc1cc(C)cc(N=C2S/C(=C\c3cc(Br)c(Br)o3)C(=O)N2C)c1 408949615 BOBZSHHLGAXVEH-RKPSFQJFSA-N 470.186 5.655 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc4ccccc4c3)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408967287 PSWAQYHTANXXLD-DGIPJLOQSA-N 493.676 7.779 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc(C)c([N+](=O)[O-])c3)sc3c2CCCCCC3)c1 408972101 RVKSQCOVPHIYKQ-LQKURTRISA-N 475.614 7.243 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1cccc(Cl)c1 409076958 CRCGVOQEJCNNMA-CHHVJCJISA-N 485.559 5.760 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc(C(=O)O)c1 409097789 JKKQCSGXNZAZNI-VPUKRXIYSA-N 493.869 5.876 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OCC)c1OCc1cccc(Cl)c1 409115664 KHTKSESVMATCDK-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1C 409212061 LSAOWQZLLMLJKK-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1ccccc1 409212246 OYIPMSWYNJARHU-MFKUBSTISA-N 471.338 6.328 30 40 JKEB Cc1cccc(CN2C(=O)N/C(=C/c3c(OCc4ccccc4C#N)ccc4ccccc34)C2=O)c1 409231566 JXJAQPLYFRAMRF-JVWAILMASA-N 473.532 5.692 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1 409244759 IHJOZIPQFVVLEV-PCLIKHOPSA-N 478.061 7.290 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)CC 409288496 ALABKGDHSFPOAV-HXUWFJFHSA-N 473.617 6.241 30 40 JKEB COCCn1c(C)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1C 409291574 XZHHRPRZDHNFNP-UHFFFAOYSA-N 474.948 5.410 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O[C@H](C)CC 409292277 SSSQPSZPJPQWOE-CYBMUJFWSA-N 492.801 5.443 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OC(C)C 409296674 UUQJUKWLFBEPSU-UHFFFAOYSA-N 487.943 6.141 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1Cl 409305772 OBHHNTQIFVTCPG-UHFFFAOYSA-N 490.003 6.438 30 40 JKEB O=C(CO/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1)Nc1ccc(Cl)cc1 409378173 NCOKXBFOXXFORO-ROTLSHHCSA-N 474.300 5.470 30 40 JKEB CCCCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)c2ccccc21 409389720 RNJQDYGWRMFZIS-QCWLDUFUSA-N 471.626 6.455 30 40 JKEB CC(C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531139164 RAFVLVFHAGDLGF-ROTLSHHCSA-N 476.802 5.779 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)c(N2CCCC2)cc1C 1531234241 PSFLQPYTZJWPSN-CVKSISIWSA-N 467.411 5.211 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC#N)c2ccccc12 1531245217 WZKCUACWNJRVAA-FYDYWCEBSA-N 476.378 5.341 30 40 JKEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(C2=C(C)[C@@H](C)[C@@H](c3ccccc3)C2=O)cc1 1554503387 HJZCKAFDBUYDNF-YSYMUJDTSA-N 462.553 5.653 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O 710206 LHQLKOFMHLQSHO-UHFFFAOYSA-N 477.611 5.359 30 40 JKEB Cc1ccc2c(c1)c(/C=N/Nc1nc3ccccc3s1)c(C)n2Cc1ccc(Cl)c(Cl)c1 1864474 KNDGGHQUUAHHRC-XODNFHPESA-N 479.436 7.669 30 40 JKEB CC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2202286 PWRUOSZVMFQING-NRFANRHFSA-N 488.432 5.590 30 40 JKEB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1 2265761 CMCJVDJCBGOUPW-MZJWZYIUSA-N 485.345 5.064 30 40 JKEB COc1ccc(/C=N/c2ccc3nc(-c4cccc(Br)c4)oc3c2)cc1Br 3102967 IEEAKGALODNVEZ-WYMPLXKRSA-N 486.163 6.779 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2/C(O)=N/c2nc(-c3ccc4ccccc4c3)cs2)cc1 6146751 COMUQRJFWGBJQM-UHFFFAOYSA-N 499.617 6.709 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)cc1 8836891 UASLQJMHWHSYGE-JOCHJYFZSA-N 474.513 5.617 30 40 JKEB COc1c(Cl)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl 8896387 IZBNZJPWHKCEGF-LBPRGKRZSA-N 496.485 6.213 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 8903739 IKQGFFYJVITFTH-OAQYLSRUSA-N 492.578 5.548 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1 8916147 BGWWXTSCKDXATE-UHFFFAOYSA-N 464.934 5.659 30 40 JKEB CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2cccc3ccccc23)C1=O 9019625 MKAPURLHYYUIIC-GMUAUGGOSA-N 496.430 5.855 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(C(C)(C)C)cc2)cc1 9271866 DELQMJHZFPGBKI-IPBJYNAHSA-N 494.635 6.913 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCOC)cc1 9462512 MSVRLRJBEACVHP-HHHXNRCGSA-N 485.580 5.361 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@@H]2c1cccc([N+](=O)[O-])c1 9763827 CFQVVLBYUZEOEZ-SXOMAYOGSA-N 495.535 6.080 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1ccc(OCc2ccccc2)cc1)OCO3 12349602 CUNYEBLBYYJWCC-MHZLTWQESA-N 453.538 6.195 30 40 JKEB N/C(=N\OC(=O)CCCOc1ccc(-c2ccccc2)cc1-c1ccccc1)c1cccc([N+](=O)[O-])c1 13957926 TYDGPMTVDYRNAF-UHFFFAOYSA-N 495.535 5.952 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C(=O)OCC)cc1 15946595 QVIIPQQCRQSNPH-NVHKDRNZSA-N 497.642 5.646 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 21722433 HLZQMRKTCBLBOV-UZTOHYMASA-N 456.542 5.845 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1 27470111 QCNQARMQFOVMOC-OEAKJJBVSA-N 452.423 5.166 30 40 JKEB CCCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CCC)n2c(nnc2-c2ccc(C)cc2)S1 27526425 YQTJHIPRLPULHJ-UHFFFAOYSA-N 481.021 6.015 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2)c1=O 28538897 OWFZOZIYGJEPLM-UHFFFAOYSA-N 463.788 5.276 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3ccc(Br)cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 59463692 KMOWGOUGZGAXNJ-AFUMVMLFSA-N 478.371 7.207 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3ccc(-c4ccccc4Cl)o3)C(=O)N=C2S1 97958697 YWCWQAJXCMKCEG-AJEBYCSESA-N 454.983 6.580 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc([N+](=O)[O-])cc1 100534838 MKKWIWWIKUWJMD-SRDPJFOASA-N 452.561 5.535 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc5ccccc45)c3C)C(=O)N=C2S1 101198763 LLCPYEDFUBNZQZ-QDLYRHNBSA-N 497.668 7.227 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(C)cc3)sc2c1 102691154 BVUZZZNRBMFUPB-HOGKFDNTSA-N 458.539 5.695 30 40 JKEB C=CCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103546882 BYCOLOXUSDUQDU-UHFFFAOYSA-N 472.163 5.901 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 107826628 VNYRJUVFTRPPMQ-CJLVFECKSA-N 454.954 5.746 30 40 JKEB CC(=O)NC[C@@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)C1=O 118915954 KESBUZBXJMXUNA-SFXPRKOZSA-N 495.704 5.785 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OCc1ccc(Br)cc1 408691916 XXNSHEZTHDEHKA-RIYZIHGNSA-N 451.360 6.631 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(Br)c1OC 408786247 MZMIFLDFQOPGOO-RIYZIHGNSA-N 488.190 5.665 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(F)cc4)cc3)c2C)SC1=S 408809772 HZFCJCSVGOFEBB-IWIPYMOSSA-N 478.614 6.199 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1Br 408863103 KZNFBVZZJDKXLZ-ZDLGFXPLSA-N 463.784 5.867 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1O 408884242 XKYHUIBRSBJBBD-HMQMIGNXSA-N 456.995 6.237 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cc1OC 408908547 AJSJDMMZZYVTSM-AJGXWLHTSA-N 464.631 6.593 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(O)c(OC)c2)C2=C1CC(C)(C)CC2=O 408919376 XAWYKOXMZZLEFO-UHFFFAOYSA-N 472.025 6.150 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(N(CC)CC)cc4)c3C)S2)cc1 408952156 KNYFATAJBYFWEB-NLRVBDNBSA-N 488.657 6.231 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4Cl)c3C)S2)cc1 408964076 FQKDSHFDKYNOGP-SRZZPIQSSA-N 456.398 6.601 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1cccc(C)c1 408966209 NRWKVTXMYCOKMX-OEAKJJBVSA-N 479.001 6.436 30 40 JKEB COc1ccc2ccccc2c1/C=N/c1sc2c(c1C(=O)Nc1cc(C)ccc1C)CCCCCC2 408968655 ASEWKGKVLHHJBA-BIZUNTBRSA-N 496.676 8.189 30 40 JKEB O=C1/C(=C/c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)Sc2ccccc21 408988278 DDHXAFDUTFXDGD-JMIUGGIZSA-N 493.547 6.593 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c1OC(C)C 409009913 CNBMEDGWZSFKNW-YIZACHSASA-N 452.576 5.265 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409013099 MIFWLLRESIUGLQ-HAFIMRKLSA-N 496.585 6.136 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc([N+](=O)[O-])c1 409033307 KYOQTODFIVJBGF-NCAUGAEKSA-N 483.340 5.286 30 40 JKEB N#Cc1ccc(COc2ccc3ccccc3c2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409035707 QLRLLCXOIGAZKP-KLPHOBTLSA-N 469.360 6.004 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)SC2=Nc2ccccc2)cc1 409070847 MFVQNOHGHACUNK-WBLURPLBSA-N 499.636 5.644 30 40 JKEB COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1Br 409085257 YRIKCRQAFDXAAH-JXQPYYAVSA-N 479.827 6.371 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)o1 409168431 RHBLQIPXZNPLNJ-FDAWAROLSA-N 489.487 7.413 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)cc1 409207941 CXZUASVOUKZJGC-JFLMPSFJSA-N 472.354 6.715 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OCc1ccc(Br)cc1 409208846 CMZVOQOPACOBHP-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N/c1ccc(OC)cc1 409222563 BVXOJLGRJUUOMJ-SXQFYSGESA-N 487.581 5.337 30 40 JKEB C[C@H](Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O 409274652 FKRTWEDTQRRUEA-SFHVURJKSA-N 469.541 5.332 30 40 JKEB CC(C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409297820 XRVWADXKGBMWGK-UHFFFAOYSA-N 471.399 5.018 30 40 JKEB COc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409302778 KJGNFDUJGWFBQN-UHFFFAOYSA-N 483.410 5.164 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(Cl)c1 409305529 NOEFDMALXWFXFF-UHFFFAOYSA-N 494.176 5.374 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc(Cl)c2)C1=O 409342415 DSLRXYVYBDOJTB-YVLHZVERSA-N 466.809 6.073 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3)c(OCC)c2)SC1=S 409352884 ZEZIYTLKKXTYIS-NDENLUEZSA-N 489.018 5.143 30 40 JKEB CC#CCSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC 1889296369 JLKFVYQGESZVSW-UHFFFAOYSA-N 479.652 5.345 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 2772110 OCOHEIAFHKWTEI-IDISGSTGSA-N 475.585 5.327 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C(C)C)c1C 3443542 UCVMZLCPQZTWKA-UHFFFAOYSA-N 471.626 6.088 30 40 JKEB CCCSc1nnc(N2C(=O)C[C@@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)s1 3629293 AULFLSLIOCUGPS-LBPRGKRZSA-N 468.431 5.875 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1)NCc1ccccc1 3663599 IDYORZLRFAYVCY-DHRITJCHSA-N 496.455 6.218 30 40 JKEB CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC 8430255 QWSRVXWVOFAYEI-YKGWIAGDSA-N 468.597 6.772 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc1OC 8430612 OCQMKFXHMRZTPR-IPBJYNAHSA-N 482.624 7.197 30 40 JKEB COc1ccc(CN2C(=O)/C(=C\c3cc(OC)c(OC)cc3OC)S/C2=N\c2ccccc2)cc1 8722238 ZLPRGAWPCRZGBQ-HSRYIGQESA-N 490.581 5.525 30 40 JKEB Clc1ccc(N/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)c(Cl)c1 9281176 ZOXKMFYQPSOMFS-NGUGDGFLSA-N 485.418 7.795 30 40 JKEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C1CCCC1 9440110 JEBXXFCTJNGTIC-WNMDNWPKSA-N 479.602 5.191 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl 9442397 SEIDEGAFQCZLSW-UHFFFAOYSA-N 457.338 5.812 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9459343 RYMRSKFZRSDGCP-HSZRJFAPSA-N 480.517 5.245 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccccn2)cc1 9483133 MTIDGDIMCYYRJI-LJAQVGFWSA-N 480.612 5.323 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc(Br)s1 9816068 IOOYHUUJAUJTHW-UHFFFAOYSA-N 464.410 5.151 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1cccc(Cl)c1 9846297 HLZHNCFGCYIGQO-HZYJKNPPSA-N 457.983 5.275 30 40 JKEB N#Cc1ccc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 12136674 CXUVFIRLXBQCAG-UHFFFAOYSA-N 457.525 5.436 30 40 JKEB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 12416343 OXGDKGOVZXCECR-IQGLISFBSA-N 458.558 5.888 30 40 JKEB COC(=O)[C@]1(C)C=C2C3=CC(=O)[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)CC1 12658325 PNXIHWXLABLWJD-PKZFYQATSA-N 482.705 6.421 30 40 JKEB biogenic CC(C)Oc1ccc(-c2nc(N/N=C/c3ccc(Cl)cc3Cl)c3ccccc3n2)cc1 13686140 KKPSYBNXFXGJJY-MZJWZYIUSA-N 451.357 6.837 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCC(C)C 14605624 AKOAONQZSKVOTR-MHZLTWQESA-N 461.606 5.084 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 16736608 BESAIIZVOOOXJN-QFIPXVFZSA-N 471.538 5.100 30 40 JKEB CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1C 16741287 HCJGMWCHZOQFPR-PKAZHMFMSA-N 494.547 6.039 30 40 JKEB CCCCCCCCCOc1ccc(-c2ccc3c(n2)CC[C@H](CCCCCCC)C3)c(O)c1 98044727 XQLGTRHKZBYYMA-VWLOTQADSA-N 465.722 9.049 30 40 JKEB CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)S(=O)(=O)O 100051155 ZZFUNQUTHVLHBV-FQEVSTJZSA-N 450.638 5.522 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)c1ccc(F)cc1 100457534 SQAGMAQGOYNKSK-BHGWPJFGSA-N 467.503 5.775 30 40 JKEB CCCCCCCCCCC(=N\O)/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 100934731 SQHANDYONZDTNH-PGPJJITMSA-N 457.640 6.039 30 40 JKEB O=C1CN2C(=C1c1nc(-c3ccc(F)cc3)cs1)NC(=O)c1c(-c3ccccc3)csc12 102325790 HGFAXBVHQJJBTB-UHFFFAOYSA-N 459.527 5.179 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102504880 IMMQFLMKCQUHAV-KQAPWQHSSA-N 482.605 6.663 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 102536812 WZSXKMCLCCLHKM-JBCNATCCSA-N 460.942 5.884 30 40 JKEB CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl 102616737 MHBDSUWLVMYPLX-INIZCTEOSA-N 499.848 5.063 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(OC)cc3)sc2c1 102925764 IYIBSBGXMBFMOJ-JBCNATCCSA-N 492.578 5.391 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 102957282 CFAIGJMJYPNQBF-JVWAILMASA-N 495.004 5.202 30 40 JKEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2C1=O 103095817 KIJJTGAEGOWSGW-OLFWJLLRSA-N 468.534 5.219 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(N(C)C)cc1 104365259 ZOZCSOWZTXAWHX-JVCXMKTPSA-N 474.803 7.812 30 40 JKEB CCOc1ccc(/C=C2\SC(=Nc3ccc(Br)c(Cl)c3)NC2=O)cc1Cl 408774199 BXGJJVKBORUBPA-PXNMLYILSA-N 472.191 6.046 30 40 JKEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 408774444 XFXAYBPBWZBEGM-VPHSIRQSSA-N 478.621 6.032 30 40 JKEB Cc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1C 408783478 POLASMDBMGCPIX-NDENLUEZSA-N 456.398 6.601 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1cccc(F)c1 408884694 YXRSMMVFTUOOMC-QRVIBDJDSA-N 482.964 6.267 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C(=O)N2C)cc1 408962777 UWNSVESSXCUWRQ-OTGOLFGCSA-N 462.527 5.586 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)S2)cc1 408964529 HOTBHWGIEKEIPU-ZVHZXABRSA-N 484.537 5.498 30 40 JKEB CC(C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409023773 PEUPXJVLAXYMCC-GIJQJNRQSA-N 491.794 5.998 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC 409076034 WTMQJARHEBOAJQ-AUEPDCJTSA-N 476.249 5.620 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1O 409078312 HJAMPFFDMDEUKU-KIZKDISCSA-N 479.001 6.117 30 40 JKEB O=C1CCCC2=C1C(c1ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc1)C1=C(CCCC1=O)O2 409079763 LHUKYJCQGMHVBW-UHFFFAOYSA-N 499.441 6.534 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc(OCC(=O)O)c3)c2C(=O)NCc2ccco2)C1 409083785 LOGQRVRDVIJKES-UEAGUAMBSA-N 494.613 5.636 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409093411 ZWANZGIZVYWTOF-ODLFYWEKSA-N 464.861 5.180 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409208840 CKYQZHXPYCYVNE-XODNFHPESA-N 462.804 7.992 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1C 409312879 ADXMPASKPLMGQA-MRXNPFEDSA-N 481.438 5.772 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1cccc(C)c1 409364935 WONBEGBALQKOSJ-UHFFFAOYSA-N 461.616 5.602 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC 2077195 HQXQTUDOZLKBSW-UHFFFAOYSA-N 463.618 5.966 30 40 JKEB Cc1ccccc1-c1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c2ccccc2n1 2081647 RIGOHJMJKOQCRR-UHFFFAOYSA-N 469.566 6.269 30 40 JKEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Cl)cc3Cl)ccc2C1=O 2214289 UOLFEXGAVMHWCW-UADFMYQDSA-N 465.332 6.896 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2sc(C)c(C)c2c1=O 2371063 IJPNVLNJWLDUAS-UHFFFAOYSA-N 487.956 5.664 30 40 JKEB Fc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5cccc(Cl)c5Cl)nc4c3)o2)cc1Cl 3083328 WZZVAYVLYRLSGT-XKJRVUDJSA-N 485.729 8.605 30 40 JKEB Clc1cccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)c1Cl 3113174 PSQJBXMBJZLSNM-BHGWPJFGSA-N 493.131 7.157 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(C)cc5)nc4c3)o2)cc1 3143516 RXWPCHOHQDETNN-ZCTHSVRISA-N 478.548 7.771 30 40 JKEB O=[N+]([O-])c1ccccc1/C=N/c1ccccc1OCOc1ccccc1/N=C/c1ccccc1[N+](=O)[O-] 3144314 NCUGYWWRFJZETP-POAOKBCDSA-N 496.479 6.420 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccc(C)cc3)c2C#N)cc1 6246496 HVHJUIMHMHTWIN-UHFFFAOYSA-N 467.569 6.774 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 8383916 FUIBZUNBGGTVCK-PPHZAIPVSA-N 499.563 5.417 30 40 JKEB Cc1ccc2ccccc2c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 8441071 UZXHQBUFGDWKPO-UHFFFAOYSA-N 485.612 7.480 30 40 JKEB C=CCc1ccc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)c(OC)c1 8722149 JHOIIRLGOPIFSA-QJOMJCCJSA-N 485.536 5.235 30 40 JKEB Cc1ccc(C(=O)Nc2sc(N/N=C/c3ccc(N(C)C)cc3)nc2-c2ccc(C)cc2)cc1 8845947 PTSDDNQDTZKMKT-OGLMXYFKSA-N 469.614 6.191 30 40 JKEB O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923625 DJRCAKSUEIKZQA-ZWDKTXKMSA-N 496.346 5.129 30 40 JKEB COc1cc(/C=N/NC(=S)Nc2ccc(C)cc2)ccc1OCCSc1ccccc1 9246852 XHQUMILNQMCYRJ-KOEQRZSOSA-N 451.617 5.495 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1I 9296326 IBLWXCJQFYVGNE-YBFXNURJSA-N 478.289 5.235 30 40 JKEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1 9360898 VGITXYOIOWWGEO-LILSWYJFSA-N 478.697 6.941 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 9424342 SRIIENURHIPDFI-DEOSSOPVSA-N 470.481 5.246 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(Cl)cc1 9851504 KEPKLFDHYQQSBL-BJUXRVGASA-N 478.799 5.249 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13134329 GMHRTMYDJKDSKY-NTCAYCPXSA-N 489.622 5.281 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\CCc1ccccc1 13286182 XNCULIMKFCHQBJ-JXAXBCJLSA-N 458.052 6.025 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc4ncccc4c3)N(c3ccccc3)C1=O)S2 13475611 QMYRIXRTHZGRLF-NPGLLJSBSA-N 496.617 6.422 30 40 JKEB CCOC(=O)c1ccc(NC(=O)C2=C/C(=N/c3ccc(N(CC)CC)cc3)c3ccccc3C2=O)cc1 18044534 NSCKXLZCBUTBQI-QVTSOHHYSA-N 495.579 5.592 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(F)(F)F)cc1 19831290 UKZIHELSCDNITF-XOBRGWDASA-N 463.477 5.181 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccc(Cl)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 22716699 WOZHLAYSTZUEOX-GOTSBHOMSA-N 480.007 6.828 30 40 JKEB CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1OC 27644577 ORKWFFAGHRQRSF-NRFANRHFSA-N 456.612 5.236 30 40 JKEB CCc1ccc(C(/C=C/c2ccc(Br)cc2)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 33154766 IHNMMIPVUBKEPE-DWSXAKPXSA-N 495.333 6.358 30 40 JKEB Cc1ccc(N2C(=O)C3(CCCCC3)[C@H](N3CCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 33435815 NMXFNMZPKIWXQX-USETWSQJSA-N 459.678 6.124 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1 35164512 FEJYDYYOPCJZTJ-SANMLTNESA-N 480.624 6.005 30 40 JKEB CC[C@@H](C)c1ccccc1OCCn1c(C)c(/C=N/NC(=S)NCc2ccccc2)c2ccccc21 41108637 MJYGZARCSZEQIA-ZFNHKAKMSA-N 498.696 6.540 30 40 JKEB CCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCC(C)C)OC(=O)[C@H](CC(C)C)NC=O 77302940 OEUAXSAKXHBBLW-CQJMVLFOSA-N 481.718 6.348 30 40 JKEB in-vitro CCN1/C(=C2/S/C(=N\c3ccccc3C)N(c3cccc(C)c3)C2=O)Sc2ccc(Cl)cc21 100199844 OYOVSBVYGPPLCX-CNPBBGJZSA-N 492.069 7.526 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3C)N(C3CCCCC3)C2=O)Sc2ccc(OC)cc21 100200357 VGIQFCOVRJTBBL-GZCDXWOBSA-N 493.698 7.009 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1O 101501884 RMNGJXCIEGDQLO-TVEVAFHQSA-N 462.615 6.616 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccco3)cc2)c1 102733891 QHOKCSAXPMHTQM-IUKMQXEJSA-N 469.493 5.382 30 40 JKEB CCCCCCCCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531037 JHQSYGRMSXJIGP-FMQUCBEESA-N 498.558 10.662 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1c(OCc2cccc3ccccc23)ccc2ccccc12 408530776 NJRACKIOBNAMFB-CEUNXORHSA-N 486.596 7.464 30 40 JKEB C[C@H](NC(=O)COc1ccc(/C=N\c2ccc(Br)cc2F)cc1)c1ccccc1 408805023 IMFZBQTVMVFSKN-IMVGLAPISA-N 455.327 5.595 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)o1 408843339 DIDDSGCIRXTGND-NTFVMDSBSA-N 485.565 7.106 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1cccc(C)c1 408857536 KKZGODWYOVCGNV-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)cc(Cl)c1OC 408886223 FLEHBNMOCPQMOA-GOSISDBHSA-N 488.765 5.243 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc(Cl)c1O 408905657 BXWFIOPTLUICCW-NGRKEAKBSA-N 464.974 6.419 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3cccc4ccccc34)C(=O)N2C)cc1 408913279 PTGCRWGIEMBVGF-DRSSFZSDSA-N 464.590 6.961 30 40 JKEB Ic1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1 408931435 LOOJDYCVOXEVOL-YZSQISJMSA-N 498.364 5.457 30 40 JKEB CC(C)(C)c1cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)cc(C(C)(C)C)c1O 408986971 UBPAEUDGIXBXCQ-UNOMPAQXSA-N 452.576 5.577 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3ccc(Br)cc3)sc3c2CCCCCC3)c1C 409019350 WJJZNKUYFYHKPM-LQKURTRISA-N 495.486 7.789 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc2ccccc12 409050431 VOOFSZOVKYLLNY-LPEPFOFCSA-N 484.415 6.861 30 40 JKEB O=C(O)c1cccc(-n2cccc2/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1 409096302 JLNGFNFADCFOTB-BRHJTBNZSA-N 477.630 6.113 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409115441 RPKBVDPWVPWNHV-UHFFFAOYSA-N 466.965 6.875 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 409137496 VLMJECXYZGLZFL-BKUYFWCQSA-N 483.376 5.973 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409179800 VEJGDUPPRGZYSA-QZPPRSEISA-N 499.394 5.502 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1ccc(C)cc1 409209724 HMTZCJPIYFMQLZ-AFUMVMLFSA-N 471.338 6.246 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)cc(Br)c1OCC(=O)O 409211636 MHPGPDOLHUYNLA-IFRROFPPSA-N 461.537 5.387 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409213607 VDJLUDMNMGCKMO-VULFUBBASA-N 478.397 6.527 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCc1ccc(F)cc1 409214551 YBPBWEMABVQCNC-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 409216087 HWXMGAWEGLLPTP-KBKYJPHKSA-N 483.620 8.047 30 40 JKEB Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1[C@H](C)C(=O)O 409276686 VASJFTVYDQXPBU-OAHLLOKOSA-N 495.377 5.073 30 40 JKEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1-c1cccnc1 409296513 HZFLQUJNAWQDIW-UHFFFAOYSA-N 487.485 5.767 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccn3)c2-c2ccccc2)cc1 409336881 XCIRRRFHLVMJQR-RUMWWMSVSA-N 457.533 6.744 30 40 JKEB Cc1ccc(/C(=N\c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCc3ccccc3C2)cc1 585152407 ZVKWRNSWHLKVDT-VBMGMRCRSA-N 485.656 7.922 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)c1cccc(Br)c1 939884 PSMVYDROOVFYFR-UHFFFAOYSA-N 463.283 5.140 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)n2C2CCCCC2)sc2c1CCCC2 2074502 WQKDYEDOMVXSDD-UHFFFAOYSA-N 491.686 5.917 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2151150 WNTXAYQREUPPPP-SANMLTNESA-N 478.592 5.995 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(Cl)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 4109127 FVGITBMFRSIUDS-KZKDCJJISA-N 467.978 6.658 30 40 JKEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)c1 9052836 CKDBHWQNTALRSS-YVNNLAQVSA-N 464.857 5.051 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OCC)c2)cc1 9071899 PEZZKPNMALAYPE-QFIPXVFZSA-N 494.569 5.046 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1 9122814 HUHJCMBYVXEBOK-ZHHPLPSFSA-N 496.991 5.248 30 40 JKEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2c(Cl)cccc2Cl)C3=O)cc1 9303373 NJJNXSOTCGFORZ-FMCGGJTJSA-N 455.293 5.880 30 40 JKEB N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)c(-c2ccc(Cl)cc2)n1 9339106 JPQVZNAXVKIIKN-DEOSSOPVSA-N 457.921 5.477 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9359890 RQIXNEJKCOSJME-BCHFMIIMSA-N 499.611 5.173 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Br)cc2)cc1C 9460993 UQSIZZJCVVKZQB-GOSISDBHSA-N 485.359 5.006 30 40 JKEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C)c3)CC(=O)N2Cc2ccc(Cl)cc2)cc1 9763490 FNMPUXVXGRANLA-SBGXGKRISA-N 494.016 5.818 30 40 JKEB C[C@H]1CCc2sc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c(C#N)c2C1 9860906 KASVCBMQFRDCIL-OJHFHQOOSA-N 450.563 5.141 30 40 JKEB C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3OC)n2)nc2ccccc21 11650567 VPFAAGUJJNWZIR-UHFFFAOYSA-N 450.589 5.664 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 12039733 XCAROJQIXUYUKZ-ODCIPOBUSA-N 457.180 6.334 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N1Cc1ccccc1 12402712 JERVMKAPXBYRAV-AREMUKBSSA-N 484.518 5.183 30 40 JKEB Cc1c(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c2ccccn2c1C(=O)c1ccc(F)cc1 12496881 BOARNTQEBZEZSY-PNQUVVCRSA-N 474.845 6.131 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(OCc4ccccc4)cc3)o2)cc1 12565942 LBMXQYJCBMGOLW-FBMGVBCBSA-N 452.506 6.598 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1[N+](=O)[O-] 13563511 PEFLACRRHIHKOW-XKZIYDEJSA-N 495.944 5.727 30 40 JKEB COc1cc([C@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)cc(OC)c1OC 13567928 SRZLTCAXULIOQB-MRXNPFEDSA-N 455.938 5.202 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCC)cc1 13882099 TYQZQOOJDJNSSL-GDLZYMKVSA-N 474.645 7.199 30 40 JKEB C=CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cc(OC)c(OC)c(OC)c1 14084322 JMBSGEAEQAVEIA-UHFFFAOYSA-N 480.615 5.573 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1 16577901 VRBUITHOHBZJJZ-UHFFFAOYSA-N 469.625 6.321 30 40 JKEB Clc1ccc(COc2cccc(/C=N/Nc3nc(-c4ccccc4)cs3)c2)c(Cl)c1 16676020 UQYMKZFMIJBZPA-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]2c1ccco1 18137024 RQZRSYHGBWAXCP-XMMPIXPASA-N 496.394 7.435 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Oc3ccccc3)c2)cc1OC 18198514 JOMHFZNXXIAXSB-WTYVLRPYSA-N 494.551 5.503 30 40 JKEB CC(C)CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(Br)cc1 20181747 JETGCRSFFRVJRP-KRWDZBQOSA-N 488.451 5.481 30 40 JKEB CCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1 20192514 AYUOZTSQQYSPBS-NDEPHWFRSA-N 469.585 6.097 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)cc1 20219389 PSFWFAZBUMFODJ-XMMPIXPASA-N 476.573 5.060 30 40 JKEB Cc1cc(/C=N/Nc2nc3ccccc3[nH]2)c(C)n1-c1ccc(I)cc1 21548912 MQJBKSCYCOBRNH-WSDLNYQXSA-N 455.303 5.021 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c([nH]c(N3CCCCC3)nc1=O)N2 22607011 YBYWBEFSYDNIAH-QHCPKHFHSA-N 468.557 5.117 30 40 JKEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 26456467 YFMPAMMGAVXWSJ-MZNJEOGPSA-N 459.933 5.328 30 40 JKEB CCC(=O)C1=C(c2ccc3c(c2)CCCC3)N(C(=O)CC)n2c(nnc2-c2ccc(Cl)cc2)S1 27300127 CWQYUMMZJZMLNK-UHFFFAOYSA-N 493.032 5.806 30 40 JKEB O/C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)=N\c1nc(-c2c[nH]c3ccccc23)cs1 49770902 ZNXSZOVSAJCIBI-NRFANRHFSA-N 460.559 5.488 30 40 JKEB Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1 59489973 OJKYVFXGFUVUSA-LFVJCYFKSA-N 450.568 5.050 30 40 JKEB OCC(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 100034523 OZJOKWZATUYTID-BYPYZUCNSA-N 450.088 5.193 30 40 JKEB COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(/C=N/C(C)C)=C3Sc2ccc(C)cc2)cc1 100346432 SADCPOFLIKPGHL-QNKGDIEWSA-N 492.688 8.390 30 40 JKEB CCCCCCCCCCCCCCCCCC1=Nn2c(nc3cc(C(=O)OCC)ccc32)C1 100878844 POFXTYKXSXTEAT-UHFFFAOYSA-N 467.698 8.235 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 100926895 WSPQMCGMGOQIBH-BRHGNNPGSA-N 453.582 6.013 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@H]3c3ccc(C)cc3)sc2c1 102733317 RFMDYXGOMOTFDO-SBXHHDGASA-N 484.577 5.802 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 102771180 AOHABQPCTVVWBB-WRPQUVRJSA-N 498.560 5.260 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102929168 XQQKQUCYVJVOKU-OBVHCKHUSA-N 460.580 5.909 30 40 JKEB COc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccc(C)cc2C)N(C2CCCC2)C1=O 102962427 SHNCVXCUXTYNIZ-YMVPSHTBSA-N 451.592 5.215 30 40 JKEB C/C(=N\CC/N=C(\C)c1cc(C)cc(Br)c1O)c1cc(C)cc(Br)c1O 104234025 WGACGHZVZGCPHS-RNIAWFEPSA-N 482.216 5.558 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(OCC)c1OCC 215110024 GUHRFSJFSRUEHK-CIAFOILYSA-N 475.969 6.242 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C5CCCC5)C(=O)[C@]4(C)CC[C@H]32)C1 253536125 IUQOQCYGGODQPC-GZPUUKFISA-N 476.661 6.455 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 408603126 FMANPUUWAWHASQ-UHFFFAOYSA-N 450.560 5.230 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 408702982 YANAIHNGSHPZRZ-QHCPKHFHSA-N 455.982 5.857 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)S1 408737581 DOXFKVNLOPTQMX-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc(Br)c1OC 408737997 HOSRIPDQNTXVEN-PXNMLYILSA-N 467.772 5.320 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3cccc(C(=O)O)c3C)c2C)ccc1I 408768185 CPKZVERRLPJSSA-WYMPLXKRSA-N 472.326 5.764 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)ccc1OCC#N 408905762 DMJBUVODTQUQOW-KIYRTQPJSA-N 469.566 5.444 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OCC(N)=O 408911974 LIDOJCGOSOLQGQ-ZQUZUHTASA-N 493.629 5.195 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(SCc2ccccc2Cl)c2ccccc12 409048802 XHWUZIQWPLDKKO-OHUIHDMLSA-N 494.863 7.499 30 40 JKEB O=C(/C=C/Nc1ccc(Br)cc1Br)c1ccc(-c2ccccc2)cc1 409056096 DYJAAIJVZWAUNM-OUKQBFOZSA-N 457.165 6.687 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C)cc2)S/C1=N/c1ccc(Cl)cc1 409084538 MGHVEGLPBAEGDT-HQKGYENSSA-N 477.029 7.241 30 40 JKEB COC(=O)c1ccccc1-n1c(C)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C 409106356 RMCSJKNTHDISQN-RPPGKUMJSA-N 460.412 5.254 30 40 JKEB CCCN1C(=O)[C@@H](Cc2ccc(OC)c(Br)c2)S/C1=N/c1ccc(OCC)cc1 409160283 FWWSAVNOOXBOFI-ATGHGOICSA-N 477.424 5.441 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)ccc1OC(F)F 409161162 WYYXSMYLINMVFX-YBLYEMSVSA-N 458.530 6.233 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)oc(-c2ccccc2)c1-c1ccccc1 409172256 FKRRGUOMAHBPGW-VTNSRFBWSA-N 483.354 8.803 30 40 JKEB Cc1ccccc1/N=C/c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 409211143 MHEAQSFFLUDXFJ-LUOAPIJWSA-N 469.246 7.772 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N/c1ccc(OC)cc1 409230616 DLCHRHXHWZCLKJ-FYCBZXFJSA-N 483.933 6.141 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3cccc(I)c3)o2)c(Br)c1 409247655 FGLNEZYKYGATNK-NHDPSOOVSA-N 466.116 6.373 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)OC)cc3C)c2C)S/C1=N/c1ccc(F)cc1 409248948 MEYNTFZCYCNKLY-CSBWODFHSA-N 491.588 5.952 30 40 JKEB Cc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)s1 409276373 QGQCOSDNXKPWPW-UHFFFAOYSA-N 464.344 5.824 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)CC 409296473 HQQQSOMGVZZAKU-GOSISDBHSA-N 482.024 6.556 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1531095966 QLAHSNILTRZHQA-MXAYSNPKSA-N 495.333 5.507 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC(C)C 1531254613 AXANSYWEZFUNBP-VSRRSJTHSA-N 472.383 5.351 30 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CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(Cl)c1 2420097 UHSGSCPQUNDNEA-RWPZCVJISA-N 458.953 5.410 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(F)cc1 2620376 IAICCCAYVBSFHF-UHFFFAOYSA-N 459.546 5.824 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 6444429 QLNYWWUDPQAXBD-QHCPKHFHSA-N 469.412 6.545 30 40 JKEB Cc1ccc(-c2nc(N/N=C\c3cccc4ccccc34)sc2NC(=O)c2ccc(F)cc2)cc1 8869449 SIXCNUGCZFCVLT-LQNQUEJISA-N 480.568 7.109 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C#N)C1 8896339 SWQBWEJQQPUVDN-LLVKDONJSA-N 490.437 6.438 30 40 JKEB N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(c1-c1cccs1)CCCC2 8965440 PFYUFTSZDBXPCS-UHFFFAOYSA-N 473.545 6.310 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C[C@@H](C)CC)C2=O)ccc1OCC(=O)O 9057180 NIULUWVUZNHSFC-OHRJDCBXSA-N 468.575 5.199 30 40 JKEB C=CCOc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OCC 9197528 DZSKMUQLRCENSI-FOKLQQMPSA-N 458.183 5.843 30 40 JKEB CC[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4sccc4C#N)n3C)cc2C1 9255763 UKJSEQZVXACNAF-OLZOCXBDSA-N 457.650 5.111 30 40 JKEB CCc1ccc(/N=C(\C)c2c(-c3ccc(OC)cc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1 9427624 GXDRWGLLUDXRNZ-WPWMEQJKSA-N 456.502 5.453 30 40 JKEB C=CCC(=S)Nc1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(OC)cc4)cn13)CCCC2 12618123 MUVAMEODJLJRJM-UHFFFAOYSA-N 459.590 6.874 30 40 JKEB CN1/C(=C\C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)C(C)(C)c2ccccc21 12642456 IIHQLEOUWKBPEP-KQWNVCNZSA-N 456.571 5.500 30 40 JKEB Cc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)sc3n2)c1 13574781 YMMLDXRNDRTNTQ-SDNWHVSQSA-N 495.629 7.064 30 40 JKEB COc1cccc(/C=C/C(=O)c2ccc(NC(=O)c3sc4nc5c(cc4c3N)CCCCC5)cc2)c1 13574900 KVAYLMPTIBPURE-XNTDXEJSSA-N 497.620 6.304 30 40 JKEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccc(Cl)c(Cl)c3)c2ncn1-c1ccccc1 13776364 RZATVVIAOVCUKM-VFLNYLIXSA-N 485.334 5.473 30 40 JKEB CCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 14271509 SNFHOFARLUOJAG-QGZVFWFLSA-N 469.676 6.076 30 40 JKEB COc1ccc([C@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)c2cccc([N+](=O)[O-])c2Cl)cc1 14608002 BFCNVZXINKDGJM-OAQYLSRUSA-N 462.893 5.797 30 40 JKEB Fc1ccc(Nc2nc(N/N=C\c3ccc(-c4cccc(Cl)c4)o3)nc(N3CCCCC3)n2)cc1 15938844 ZVKIXFOBIXHTHR-NTFVMDSBSA-N 491.958 6.104 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(OC)c1OC 15946411 YZXXZWWACQHARV-CVKSISIWSA-N 450.560 5.656 30 40 JKEB Oc1ccc(Br)cc1/C=N/CCCCCC/N=C/c1cc(Br)ccc1O 18084653 NOTFMRWDWGUINZ-RNIAWFEPSA-N 482.216 5.721 30 40 JKEB COc1ccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c(O)c1 19894554 POPXBUMFCJHSDO-DHRITJCHSA-N 465.918 6.504 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(Cc2ccccc2)CC1 20891027 UWHADWXTYZEUSI-UHFFFAOYSA-N 474.948 5.361 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)SC1=S 26743956 HCCFBMSPWCOARX-WQRHYEAKSA-N 466.411 5.968 30 40 JKEB Cc1cc(C)c(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c(C)c1 35144279 SNQQSUGLIZOMCC-FDAWAROLSA-N 460.581 6.279 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(OC)c4O)c3)nc2c1 38180021 VACSTMDXPYOUAA-FYDYWCEBSA-N 479.374 7.236 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)c(Cl)c1 59193509 VMCYMSGZSOFWNU-UHFFFAOYSA-N 498.406 6.282 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 59678423 ZDRLXSGQUPFQQK-XKZIYDEJSA-N 478.501 5.003 30 40 JKEB CCCCCCCN1C(=O)N(c2ccccc2C)[C@@H](N(O)C(=O)Nc2ccccc2C)C1(C)C 97949466 DEEKXAGPYHXNPA-DEOSSOPVSA-N 466.626 6.544 30 40 JKEB CCCCCCCCCCOC(=O)Nc1ccc(C)c(NC(=O)OCCCCCCCCCC)c1 98001685 LMSIVMAYXWIHDZ-UHFFFAOYSA-N 490.729 9.373 30 40 JKEB O=C(Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)c1sc2cccc(Cl)c2c1Cl 100392141 PVTFMMDEXDGBLU-FBRGJASNSA-N 468.383 5.033 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3OC)C2=O)cc1 100835135 AMXRTINSDXLCFM-NKFKGCMQSA-N 498.670 5.981 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc2ccccc2o1 101191876 JICSJPZRSSSRKT-UHFFFAOYSA-N 458.465 5.627 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 102496756 RNRSDAFOCBZGHM-MOBKVPTQSA-N 483.351 5.327 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccs3)cc2)c1 102691313 RXCKQRVBAMJKKO-NPJIAGGLSA-N 485.561 5.850 30 40 JKEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 103151215 RDYUQOUXEIBHRD-DRSSFZSDSA-N 464.590 7.274 30 40 JKEB O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 104078898 ZOXREWXJZLKASB-YDJIHCHBSA-N 452.825 5.014 30 40 JKEB CCCCCC(/C=N\N1CCN(/N=C\C(=C/c2ccccc2)CCCCC)CC1)=C/c1ccccc1 104084546 XAYOXNNBVNBIKC-OMDCHAIDSA-N 484.732 7.903 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(OC)c(O)c1 104380074 AQAROQPPVPHEGY-FAJYDZGRSA-N 477.759 7.460 30 40 JKEB Cc1ccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)cc1 253562026 CTNKENPDUPLHGE-DANIYATFSA-N 496.610 6.565 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408634843 VMXJFDBMVDKJBY-BOPFTXTBSA-N 491.750 5.382 30 40 JKEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1OCC 408810211 IKTLPDQHIXBDEU-VEILYXNESA-N 464.631 5.851 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(N)=O 408884308 STTBHICLHAPHBD-SQEBKGHASA-N 493.629 5.132 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O 408906516 CGMXFCFWIDGYQT-AGPWXHRDSA-N 464.590 7.043 30 40 JKEB COCCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccccc1 408936796 PYGNACGUXATMDO-OQNHBUHUSA-N 477.542 5.804 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(C)cc3)S2)cc1 408967920 YCEAWRIQPMREHF-HZHRSRAPSA-N 457.555 5.213 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)c(C)c3)c(-c3ccccc3)s2)ccc1OC 408974842 HJRDGSWRZMYJNX-OGLMXYFKSA-N 457.599 6.947 30 40 JKEB N#Cc1c(/N=C/c2ccc(Cl)cc2)oc(-c2ccc(-c3ccccc3)cc2)c1-c1ccccc1 408975559 NAJSJWLDOVUHNU-FMFFXOCNSA-N 458.948 8.556 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OCC)c1OCc1ccccc1 409074087 RUIFJMKMLJEYCS-UHFFFAOYSA-N 497.635 6.436 30 40 JKEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1cccc2ccccc12 409093024 YNNHWMHMINFMRK-BUVRLJJBSA-N 472.566 5.262 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409114068 BQEVUCAMKFJXFP-UHFFFAOYSA-N 466.965 6.875 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)c(C)c1 409202847 TYIGUHFAVIIXAF-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB Cc1ccc(NC(=O)COc2ccc3ccccc3c2/C=N/c2cccc(C)c2C)cc1Cl 409208469 CKRQEJGBZXTREN-OKCVXOCRSA-N 456.973 7.187 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OC)c(OCc3ccccc3)c2)S/C1=N/c1ccc(OC)cc1 409249610 UWOQDEFXNILRNW-JMCHZZBBSA-N 474.582 5.907 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2)c1 409306561 QXJVKHMMLHLAFO-UHFFFAOYSA-N 490.401 5.918 30 40 JKEB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1C 887848 MVVFOTBFNIKVRL-UHFFFAOYSA-N 469.570 5.066 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(C)cc4)cn13)CCCC2 2218982 AWMPIMYJJISPBV-UHFFFAOYSA-N 455.627 6.179 30 40 JKEB Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccccc1 2411993 UFLZRXQRCXPMRJ-RDRPBHBLSA-N 462.557 5.376 30 40 JKEB CC(C)c1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)cc1 2753791 HKSBDZSMAPYWQS-GOSISDBHSA-N 465.622 7.335 30 40 JKEB N#Cc1ccc(Oc2ccccc2N2C(=O)c3ccc(Oc4ccc(C(=O)O)cc4)cc3C2=O)cc1 3097053 GUXJAKDZAGOWNN-UHFFFAOYSA-N 476.444 5.642 30 40 JKEB O=C(COc1cccc(Br)c1)OC1=C(Sc2ccccc2[N+](=O)[O-])C(=O)CCC1 3165413 HAFIUFGTFRMMMQ-UHFFFAOYSA-N 478.320 5.036 30 40 JKEB O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)N/N=C/c1ccc(Cl)cc1 3225927 ZPIHONJCLYRYJV-CWDKZDCASA-N 475.743 8.016 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc2c1CCCCC2 3296091 LCMSNSXQUHCVEX-UHFFFAOYSA-N 489.626 5.519 30 40 JKEB COc1ccc(CN/C(S)=C(/C(=O)c2ccc(Cl)cc2Cl)[n+]2ccc(N(C)C)cc2)cc1 3325433 MCJAGALXWJOQJG-UHFFFAOYSA-O 489.448 5.084 30 40 JKEB CC1=C(C(F)(F)F)/C(=N/Nc2ccc(F)c(Cl)c2)C(=S)N1c1nc2ccccc2o1 8694719 HTBJTNAAGXHFNC-YUMHPJSZSA-N 454.836 6.072 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 8837701 SDSHIHUIWLWRAT-QFIPXVFZSA-N 458.514 5.835 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8996760 WDZHODYWHYSXKT-QFIPXVFZSA-N 490.606 6.102 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)ccc1OC(C)C 9244044 CNDYXJBLVPTKDK-QFIPXVFZSA-N 491.415 5.229 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 9296699 MBTBHOLUWAGNEW-FYJGNVAPSA-N 465.918 5.719 30 40 JKEB Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1Cc1ccccc1 9491765 OOWUNNJEBWRSAO-UHFFFAOYSA-N 475.599 5.048 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 9554144 GYMFLIUMBIKZLP-WPWMEQJKSA-N 480.634 5.948 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O 9731360 FDFFFLVXDQGLHF-UHFFFAOYSA-N 499.651 6.329 30 40 JKEB CCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 9761317 BZSOAWFXTYYUTG-KPARNRDPSA-N 466.512 5.149 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)c(C)c3)N(c3cccc(C)c3)C1=O)S2 13286310 PSFMYURXGSJIHY-GZCDXWOBSA-N 487.650 6.799 30 40 JKEB CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1 16138780 XKNDZPRIZPSFNY-BYNJWEBRSA-N 496.423 6.407 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)c1O 16610626 SBYMDMJEDONQOI-WJGWSCHNSA-N 459.502 6.771 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)c(C)c1 16713604 ZYVVYAPJKDSTRA-VKINRBECSA-N 489.666 6.412 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 20149764 ZXGZJALAQJQQMC-QFIPXVFZSA-N 497.389 5.115 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(C)cc2)cc1OC 22741574 JGTSNALUAOPDSH-KSFYIVLOSA-N 484.478 5.038 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C)c(OCC)c2)SC1=S 33390618 MCEZCUDGIPLQAV-MOSHPQCFSA-N 460.020 6.013 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1 100216265 IJRQNILRDZOUTF-JFLMPSFJSA-N 463.942 6.701 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)NCCOc1ccccc1Cc1ccccc1 100282642 CAQIMDWECVITFU-UHFFFAOYSA-N 493.776 9.034 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(CC)cc2)cc1C 102880507 OLGRODOQEWVWEG-UUALVTFQSA-N 492.660 5.500 30 40 JKEB Fc1c(F)c(F)c(/N=C/c2ccc(/C=N/c3c(F)c(F)c(F)c(F)c3F)cc2)c(F)c1F 103452878 NLTHHTWHLVBKBU-JHSDGAPCSA-N 464.262 6.579 30 40 JKEB CCCCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 110245578 ZXGSCQNHCRAERC-UHFFFAOYSA-N 486.052 6.789 30 40 JKEB COc1c(Br)cc(Br)cc1/C=C1\SC(=Nc2cc(C)ccc2C)NC1=O 408721373 QFSYSTWWXPKGSO-PXNMLYILSA-N 496.224 5.729 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)S2)cc1 408768463 FVLGHZBPNNATTI-JLPGSUDCSA-N 459.615 6.292 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O 408813947 FHWFOVPSSRUYEA-LSDFYIEESA-N 495.442 6.398 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 408861056 LWBKZYYRXLJBLI-UCQKPKSFSA-N 475.526 5.382 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccc(C)cc1 408912598 OCDRCJABBBYANQ-VMRAFAMESA-N 489.435 6.177 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)N1C1CCCCC1 408915674 ZHZGQWUKPQFYRD-BDOZFWBASA-N 480.630 6.212 30 40 JKEB CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 408933435 JPZQAVDLHXFQPW-DBFSUHOCSA-N 483.317 7.436 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)S2)cc1 408967916 YBTCGUMABFHZGH-WSDLNYQXSA-N 467.978 5.656 30 40 JKEB Cc1ccccc1C(=O)Oc1ccc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 409026993 NNCQEHNJEAJBKY-AFUMVMLFSA-N 458.499 5.692 30 40 JKEB C#CCN1C(=O)S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409047697 PYGYRYVRNQYXFH-HYARGMPZSA-N 478.367 5.851 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br)Nc1ccccc1 409049802 XMRCEGMIOJQMOJ-YDZHTSKRSA-N 454.280 5.125 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OC 409069320 XGDSXHHPLACPPJ-UHFFFAOYSA-N 491.672 6.528 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)c2C#N)C1 409082828 SWANEQINSGEHNQ-XITMHSBQSA-N 472.610 6.799 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccc3ccccc3c2)c(Cl)c1 409096902 LJJXPWQGBUGUQK-UVHMKAGCSA-N 467.312 6.475 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409154613 PGSASCOOFNMCCR-YDZHTSKRSA-N 460.942 6.027 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C1=O 409167449 LHLGUZZOZMDFMU-XKZIYDEJSA-N 462.983 6.599 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409195240 SQUJWDDHSOOFFM-VXLYETTFSA-N 461.345 5.222 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1ccccc1 409202140 PHJUTPLDNBOAEH-ZVHZXABRSA-N 457.311 5.938 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2ccc(C)c(Cl)c2)cc1 409211083 MPTVWXAQXOYBNK-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB Cc1c(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1C#N 409214089 QXUBVTFGPXMHFK-UHEGNYGVSA-N 490.676 7.704 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=N/c3cc(Cl)ccc3C)cc2Cl)cc1 409216504 IQSXWGMUMLETQN-BRJLIKDPSA-N 468.789 6.782 30 40 JKEB CCn1c(C)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1C 409275033 HJZFWTOUEWWXRW-UHFFFAOYSA-N 489.373 5.893 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl 409284460 RJRNUSOMVLJTQW-UHFFFAOYSA-N 481.177 5.475 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c1C 409295625 FKEAHZFPUWGSKH-UHFFFAOYSA-N 491.433 5.882 30 40 JKEB Cc1cc(N2CCOCC2)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409298388 MYLZBSJOEDUUPM-UHFFFAOYSA-N 492.501 5.110 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O)c(Cl)c2)cc1C(C)C 409308102 XFUQEHCUBBVPAF-UHFFFAOYSA-N 475.976 6.135 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 409316822 ZZBJSMQLDRUGET-UHFFFAOYSA-N 461.319 5.125 30 40 JKEB O=C1/C(=C/c2cn(Cc3ccc(I)cc3)c3ccccc23)Cc2ccccc21 409369419 NCUHHMHQVWGTQJ-XMHGGMMESA-N 475.329 6.117 30 40 JKEB CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1 609177484 YGFKTZKRYFNSGY-SANMLTNESA-N 466.541 5.154 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1 689577 FGRJWBLPWHOZHZ-HSZRJFAPSA-N 486.490 5.329 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)cc2)cc1OC 883316 LCJJNZUNALVNOD-OLILMLBXSA-N 484.552 5.609 30 40 JKEB COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)c1 959827 OINMMDQRAFGKIJ-OAQYLSRUSA-N 493.560 5.195 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2253047 NLFVHDHALZQHHM-IBGZPJMESA-N 471.626 5.584 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)c1C 2651486 NBIUVFXKHYRKLR-UHFFFAOYSA-N 472.972 6.508 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2ccccc2OC)ccc1Cl 3481917 JSLBLEHYCJEFEB-UHFFFAOYSA-N 491.396 5.636 30 40 JKEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O 3644638 ZVQRNHUUULFMMR-UHFFFAOYSA-N 492.572 5.002 30 40 JKEB Cc1cc(NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n2c(nc3ccccc32)c1C#N 8779847 WDMUUUNXKHEHEK-UHFFFAOYSA-N 454.412 5.119 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1 8836243 RFYBYLBNQVFSQZ-QFIPXVFZSA-N 492.503 5.756 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 8836687 RWJOXEIBHHVSBE-QHCPKHFHSA-N 486.549 5.487 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 9008025 KMIXSTLUCXTTER-JOCHJYFZSA-N 492.959 6.489 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 9008681 YJIHWZSZFUYSIK-DEOSSOPVSA-N 484.577 6.013 30 40 JKEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Nc1ccc(Cl)cc1 9264193 CJPWIYWLORULED-SANMLTNESA-N 473.960 6.561 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 9275298 WBMPHPLCRYIDMC-JOCHJYFZSA-N 490.556 6.417 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9424218 MDBCLSRHWYPTLS-FQEVSTJZSA-N 452.507 5.081 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl 9602054 KADVACVHEHREAK-KWMCUTETSA-N 491.418 7.304 30 40 JKEB CCOc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(Br)c1OCC(=O)N(C)C 12533681 ZTKQDIOHYVBAQE-WPWMEQJKSA-N 496.405 5.487 30 40 JKEB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)o1 12607676 PHWRCAPDSVUJHO-PCXKXAPESA-N 453.539 5.321 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567813 MVBGGWYTQLSHQM-SFHVURJKSA-N 469.965 5.530 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCCC2 13628116 CQKKSUNLMWOUOI-SUMWQHHRSA-N 461.469 5.201 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 13842959 KJIOAQJSCFZWJJ-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB CN(C)c1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Br 13880835 JWRUDNVDEBGFPL-OQLLNIDSSA-N 471.207 5.714 30 40 JKEB Brc1ccc(-c2nc3cc(/N=C/C=C/c4cccc(Br)c4)ccc3o2)cc1 13894509 QVMWRPAYRJVWRJ-FGZXAJGVSA-N 482.175 7.436 30 40 JKEB Cc1cc(N(C)C)cc(C)c1/C(=N/c1ccc(/N=C(\NO)c2c(C)cc(N(C)C)cc2C)cc1)NO 18151930 MDCHJYQJNYSQKF-UHFFFAOYSA-N 488.636 5.166 30 40 JKEB Cc1cccc(N2CCN(C3=C(c4ccc(C(F)(F)F)cc4)C(=O)c4ccccc43)C[C@@H]2C)c1 20178419 NROWSKDYSJCDOK-IBGZPJMESA-N 462.515 6.289 30 40 JKEB O=C1/C(=C/c2c[nH]c3ccccc23)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 27229962 URDACKUDWULARH-DNVHKLQESA-N 464.377 7.283 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C(=O)OC)cc1 28615434 XIJVEUOMJIGAOP-NVHKDRNZSA-N 497.642 5.646 30 40 JKEB O=C(C1=CN(c2cc(Cl)cc(Cl)c2)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1 32984246 WECQLLUEQKZONO-UHFFFAOYSA-N 464.757 6.297 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(O)cc3)c2c1 35165067 UAWHOXPAZLHOFL-SANMLTNESA-N 482.536 5.012 30 40 JKEB O=C(Nc1ccc(OC[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1)c1ccccc1 95117254 DPFDOAWPLIDBCM-QFIPXVFZSA-N 464.521 5.128 30 40 JKEB Cc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@H]3c3ccc(Cl)cc3)N2)cc1 97513843 YALICKGQTMBQDW-QFIPXVFZSA-N 476.367 5.935 30 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ZUTSRMQNOXCSAX-AFUMVMLFSA-N 458.499 5.692 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc(Br)c1OCC#N 408860873 GZPPHJXWTRQZPB-MFOYZWKCSA-N 492.782 5.214 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC)c(OCC)c2)C2=C1CC(C)(C)CC2=O 408917870 CEFPNYBJRQDFGT-UHFFFAOYSA-N 479.661 6.580 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1 408935689 DJPHFCQBUIBZGD-BMQFKMCRSA-N 474.579 7.982 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(C)C)cc4)c3C)S2)cc1 408952752 MKOASNIOMFSSMQ-PCLIKHOPSA-N 459.615 6.508 30 40 JKEB O=C(COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1)Nc1ccccc1 408963485 ZRYSDZNTNWJEBX-DEDYPNTBSA-N 498.391 5.903 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)c2C#N)C1 409082579 SWANEQINSGEHNQ-IBDNVKHUSA-N 472.610 6.799 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1cccc(Br)c1 409093766 BCCUCIFYGFIHOP-OPEKNORGSA-N 481.272 6.230 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(Sc3ncccn3)o2)sc2c1CCCC2 409105611 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CCOc1ccc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc1OC 2734051 FWRMIAZRUAQKOZ-BLEOTABNSA-N 458.583 6.519 30 40 JKEB COc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1O 2765548 FURXVEOERJQKSP-OPEKNORGSA-N 471.738 6.684 30 40 JKEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cccc(C(F)(F)F)c1 2791059 PWKGPZCVZLUILR-NSKAYECMSA-N 472.439 5.426 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 3073369 JMYJEXWDZWQNCJ-HXUWFJFHSA-N 486.362 5.200 30 40 JKEB Cc1nn(CCC#N)c2c1[P@](=O)(Nc1c(Cl)cccc1Cl)N(C)C(c1ccc(F)cc1)=N2 3199110 KJFYXLMURPVZQY-YTTGMZPUSA-N 491.294 5.505 30 40 JKEB Cc1cc(Br)ccc1SCC(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 3330392 FPQNRLOOMSZMAP-CIAFOILYSA-N 474.420 5.273 30 40 JKEB Cc1ccc(/N=C2/O[C@](c3ccc(C)cc3)(C(F)(F)F)NC(=S)N2c2ccc(C)cc2)cc1 6184344 RRLMFKCQTMZZPP-ADMXQHPRSA-N 469.532 6.426 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 8417836 RZTYSGIXQUAWOC-CFRMEGHHSA-N 488.609 5.709 30 40 JKEB O=C(/C=C/c1cn(C[C@H](O)CNCCc2c[nH]c3ccccc23)c2ccccc12)c1cccs1 8770118 AULOXSKXIGDYQL-VDZCTEQFSA-N 469.610 5.273 30 40 JKEB N#Cc1c(SCc2ccccc2)nsc1N/N=C/c1cccc(I)c1 8826742 GQNPYRYUYGJXBH-SRZZPIQSSA-N 476.368 5.358 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2F)cc1 9041172 MOVLINIPPZEWEG-QFIPXVFZSA-N 490.512 5.236 30 40 JKEB COc1ccccc1COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 9421066 BVHGLUHKORHJIY-RMORIDSASA-N 495.325 5.519 30 40 JKEB Cc1c(OC(=O)c2ccc(C(C)(C)C)cc2)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9423733 ZYQYESJMYFXORI-WGOQTCKBSA-N 465.549 6.620 30 40 JKEB CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(-c5ccccc5)cc4)c3c2C1 9462775 QHRLOIUYIJSRIE-ZPVYZBHKSA-N 468.670 7.736 30 40 JKEB Cc1cc(C(C)(C)C)ccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nn(-c3ccccc3)c(O)c21 9971075 BEXQWAPFWXUVHP-QHCPKHFHSA-N 455.602 6.384 30 40 JKEB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccc(Cl)cc2)o1 12284812 KLSLDHVUDSWCMC-PKNBQFBNSA-N 453.719 7.519 30 40 JKEB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)o3)cc2C1 12696022 DNZSJSLIDHDXSX-GFCCVEGCSA-N 470.645 5.466 30 40 JKEB N#Cc1ccc(S(=O)(=O)n2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1 13129245 WCAGSYGGUICFQP-UHFFFAOYSA-N 458.326 5.031 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc2C1=O 13655321 QMSYVUQCHPRXDG-WDJNEDGGSA-N 468.914 5.289 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCCS/C1=N\c1ccccc1 16043486 XVVDCJAHZAMZDN-KSIYOSEKSA-N 482.584 6.345 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccccc1Cl 16735618 KVDCWKGTXOXBDX-UHFFFAOYSA-N 453.898 6.085 30 40 JKEB NC(=O)Cn1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)c2ccccc21 18173739 IXYLXDMTONUHRM-XNLNZBGWSA-N 476.577 5.202 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1 19314442 IMOOXXOVQNUCCD-SANMLTNESA-N 459.586 5.821 30 40 JKEB Cc1c(Cl)cccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 20295658 SYCRRQLDZUKVNQ-AREMUKBSSA-N 461.949 5.860 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646823 MFKQMZOZXFRIOW-WQRHYEAKSA-N 459.405 5.765 30 40 JKEB COc1ccc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 97945208 DKODKZXAWICXKG-UHFFFAOYSA-N 497.251 5.093 30 40 JKEB Clc1ccc(Nc2nc3nonc3nc2N/N=C/c2cccc(Br)c2)cc1Cl 98086410 SGGAKEKMXUUEBF-ODCIPOBUSA-N 479.125 5.272 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1 102484897 MGQOZXCIOSANFS-UUALVTFQSA-N 495.531 5.495 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102717014 UUGPWMBIDLCMEJ-ZHHPLPSFSA-N 499.548 5.702 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1Cl 102928384 KRIWSMLYXDVXLZ-NHFXJNLRSA-N 499.748 5.132 30 40 JKEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429344 DXDQAYKMOHVWGV-VWLOTQADSA-N 467.396 5.608 30 40 JKEB C#CCOC(=O)c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1 226327336 ITGXIZXCOGIKAN-UHFFFAOYSA-N 458.135 5.524 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 253609322 NYPBNWJYMDPZBY-OWDMPWPXSA-N 484.768 8.875 30 40 JKEB CCOC(=O)COc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408911334 KBNGYXGIHAJLKA-YUMHPJSZSA-N 462.571 5.572 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)S1 408959525 AIIWCEJRTJLYRR-XKZIYDEJSA-N 478.957 5.817 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3cc4c(cc3C)OCO4)sc3c2CCCCCC3)cc1 409020086 ZCZIROYDWNKQOU-RWPZCVJISA-N 460.599 6.756 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2c(OCC)ccc3ccccc23)C1=O 409050916 DCPHHWCYDHHKHL-JWGURIENSA-N 473.550 5.100 30 40 JKEB COc1c(Cl)cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1Cl 409084585 MIHVFISOSDFVHM-FULWLJFZSA-N 483.420 6.675 30 40 JKEB C#CCOc1c(Cl)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Cl 409110223 UMZCREOWFHGCPH-LJQANCHMSA-N 472.324 5.071 30 40 JKEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409117886 RMXSECNEXSLLPM-UHFFFAOYSA-N 467.587 5.511 30 40 JKEB N#Cc1c(/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)oc(-c2ccccc2)c1-c1ccccc1 409141334 NJIJNXPYLCITMV-QXUDOOCXSA-N 488.974 8.468 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409167418 JZUHBRYFCYVWHO-XLTHYULKSA-N 471.376 5.735 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 409211877 OZLGLGKTYIDSSO-LGJNPRDNSA-N 479.201 7.484 30 40 JKEB CCOc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OCC)cc2C)nc2ccccc2c1=O 409292756 VDXZWRDWABEXBC-UHFFFAOYSA-N 469.585 6.175 30 40 JKEB N#Cc1ccccc1COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409302852 GVMXEDPZCZDVSE-UHFFFAOYSA-N 496.526 6.143 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C)cc1 409324502 SVNDXLQGJXHHQP-KRWDZBQOSA-N 463.379 5.654 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)C2=O)s1 409336922 QSDPAPIPUFXSSO-OZSIIKSNSA-N 476.602 5.969 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409348875 QQYWCZXFSJBMBZ-IBGZPJMESA-N 477.634 5.118 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 409360980 OJDNYDZPCZSBNC-UHFFFAOYSA-N 452.649 5.499 30 40 JKEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C(C)C)cc2)C4=O)cc1O 524729675 DGTNXYAQZHPCTB-QMFCMINHSA-N 456.494 5.581 30 40 JKEB biogenic Cc1cc(N2CCCC2)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531111953 VPJIHEZBCSHLON-YSMPRRRNSA-N 467.411 5.247 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(C(=O)O)c2C)o1 1531326557 DXRFITKEVZFVNM-LGJNPRDNSA-N 494.345 5.260 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F 781644 AHPZLLYYUFDYAE-XRHLQHRESA-N 475.560 5.682 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccc(C)cc1 2452790 QTFIAMGBCZZZHE-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 2759156 DJKBURUNKHLPES-RUZDIDTESA-N 479.548 5.190 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2scc(-c3ccc(C)o3)c2c1=O 2890814 ZOROAXMKZYCTQN-UHFFFAOYSA-N 497.642 5.252 30 40 JKEB CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)Nc1ccc3ccccc3c12 3017139 YGICZJQAQJKVDG-NDEPHWFRSA-N 498.966 7.971 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1Cl 3319565 RLKOFHWQICNCQY-UHFFFAOYSA-N 485.392 5.532 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)S2)cc1 4779825 NSCWQWCRAJBYJI-UQQQWYQISA-N 473.642 6.682 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccc(OCc4ccc(Cl)cc4)cc3)C2=C(O)C1 8439888 JKLICLXVBDJUQL-SANMLTNESA-N 490.043 7.733 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1ccc(C(=O)OC)cc1 8452366 VAAXNBRXBWQGAU-BDOZFWBASA-N 472.566 5.676 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3F)C2)[C@@H]1c1ccccc1 8737922 MDGRJMPMLUDARI-XBBWARJSSA-N 484.527 5.591 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(O)c2)cc1 8775592 BYBZLOZHSPPSIE-SANMLTNESA-N 482.536 5.093 30 40 JKEB CCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)S1 8821223 XIQALJJDUHJBOJ-XDHOZWIPSA-N 459.354 6.544 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8905490 MJGCDWXPMQZVPS-OAQYLSRUSA-N 471.494 5.296 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OCc3ccc(Cl)cc3)ccc21 8991678 ABTAAIUIYKAEIV-AFPJDJCSSA-N 455.293 6.055 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C1=O)cn2C 8993593 QDMGORNYBNLETO-KIBLKLHPSA-N 477.919 6.483 30 40 JKEB COc1ccccc1[C@H]1C2=C(C[C@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)c1ccco1 9264321 CADYGYWEDFRXBC-JMQGSBJISA-N 480.520 6.096 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 9292116 ZVHKFCCRDABMLW-IZHWHUGBSA-N 498.560 5.417 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@H]2c1ccc(Cl)cc1 9482743 YZMIRFXVUCIYIX-NDEPHWFRSA-N 486.999 6.562 30 40 JKEB Cc1cccc(C(=O)Oc2ccc([C@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)c1 10059704 BZAYKCXDWULYLP-GDLZYMKVSA-N 475.569 7.081 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccc(C(C)(C)C)cc1 10409365 DWUHDSHIQFCTLR-UHFFFAOYSA-N 466.010 6.424 30 40 JKEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@H](c1ccc(C(C)C)cc1)c1c(ccc3ccccc13)N2 14945078 MVPCZCZRWJZHSN-SQHAQQRYSA-N 453.582 6.563 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(Br)cc1OC 15015742 UFGLNRZGACCHMT-LSCVHKIXSA-N 481.799 5.710 30 40 JKEB COc1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc1 15188100 KPZZERWHDWXWKG-BLHXJHLBSA-N 458.605 7.323 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2c3ccccc3cc3ccccc23)sc2c1CCCC2 16479968 QFXZDSZVTUPFIP-FMFFXOCNSA-N 474.629 7.614 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C(C)C)cc2)cc1 16732536 LRVBESQNTNQGLW-RUZDIDTESA-N 457.526 5.746 30 40 JKEB Cc1cc(-c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)n2c(nc3ccccc32)c1C#N 18010287 RDSQZRKCGMCLIC-HDICACEKSA-N 458.587 5.001 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccs1 18250740 LYWQNZVLCGBJLO-ONOMSOESSA-N 470.638 7.229 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 19855711 GQWKBLBFCRVSFP-RDRPBHBLSA-N 495.431 7.140 30 40 JKEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/Nc1nc(-c3ccc(I)cc3)cs1)C2 20551673 HEZMCODURBLNTC-BLZGRBQHSA-N 451.377 6.029 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)nnc1-c1ccoc1C 21273976 QTVLCVWDWGINDP-HSZRJFAPSA-N 479.005 5.684 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccsc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 32109646 OOIGCWOGOPNBEE-DFUCCVLFSA-N 459.596 6.085 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 35164443 IVGJYDRRQPPRDB-RUZDIDTESA-N 493.604 5.465 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 89866665 ZSSSRHBOGDKEKW-UHFFFAOYSA-N 476.319 5.876 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1)C(=O)Nc1nccs1 100097192 ZTCAKKJRCGFTMU-QPDIMOPTSA-N 493.466 6.930 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc2s1)c1ccc(F)cc1 100455378 LOAFGCSEBVVRHV-BHGWPJFGSA-N 467.503 5.775 30 40 JKEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 101125927 HZEMEAFFKBPSFH-VJBWXMMDSA-N 489.984 5.203 30 40 JKEB CCCCCCCCOC(=O)C[N+]1(CCNC(=O)c2nc(Cl)ccc2Cl)CCCCC1 101392164 MHCMQCUCKFNPHB-UHFFFAOYSA-O 473.465 5.023 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2)cc1 102864939 ZBBYFGPIURDSAY-AYWGPLOBSA-N 486.549 5.330 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102881950 VPRLHVMPHKBKBD-CVCLFZMUSA-N 453.966 5.238 30 40 JKEB FC(F)(F)CNc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 103597964 YIRXWWSCJPKIMN-UHFFFAOYSA-N 473.204 6.143 30 40 JKEB CN1[C@H]2CC[C@H]1/C(=C/c1cc(Br)cs1)C(=O)/C2=C\c1cc(Br)cs1 103811990 DQJTXZQPORNXPI-LPEGJBKWSA-N 485.266 5.847 30 40 JKEB C[C@@]12CC[C@H]3c4ccc(OC(=O)[C@@]56C=CC(=O)[C@@H]5[C@H]5C=C[C@H]6CC5)cc4CC[C@@H]3[C@@H]1CCC2=O 104216714 XRWMEGYWYUNFST-VSZCQBHHSA-N 456.582 5.355 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)S2)cc1Cl 408739547 XNSZEXDIEJRAIK-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Cl 408812263 MLYWIROTJXPQBI-MTJSOVHGSA-N 481.360 6.685 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc(Cl)c1O 408907388 MXIRWAXLVPQVJL-GUYNSBPLSA-N 464.974 5.901 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)o1 408914702 VUQQGXGQVHZLDT-WRIATZMJSA-N 477.542 6.184 30 40 JKEB Fc1c(F)c(F)c(N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c(F)c1F 408977658 XCDDNKVFLPCQLE-BEJOPBHTSA-N 484.255 7.138 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc(Cl)cc3Cl)c2C#N)C1 409083832 OQZAVZVDMABUKH-DMKVLWIMSA-N 497.491 8.407 30 40 JKEB COc1cccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1OCc1ccc(Cl)cc1 409084590 XQVPGZPKZDEMFU-PPDIBHTLSA-N 479.842 6.301 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc([N+](=O)[O-])c3)c2C(=O)NCc2ccco2)C1 409090638 MSHIWPABMBCMIQ-MWQSPYHUSA-N 465.575 6.081 30 40 JKEB CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc(Cl)cc1 409123997 JPQKPETZBPKACR-AEAPMRGSSA-N 457.917 5.113 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 409209562 HAQVEIGZMXYNCG-VUTHCHCSSA-N 468.509 7.115 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 409239903 ODBHNIGUWYQNIH-FYJGNVAPSA-N 489.399 6.002 30 40 JKEB C=CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409290682 AHEFZDKLOIVFLE-UHFFFAOYSA-N 466.453 5.165 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 409297128 KBHHYDMPLVODHS-UHFFFAOYSA-N 471.374 5.078 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)oc(-c2ccco2)c1-c1ccco1 409376335 XFSBOOBOPYWINX-XODNFHPESA-N 472.840 7.033 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)cc1Cl 1531325488 REFNSZQXRSGUHZ-QQUGTJAQSA-N 453.167 5.862 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C(C)C)c2ccccc12 1531340934 ZFQKQKIEAJYQKE-VULFUBBASA-N 465.395 5.838 30 40 JKEB C=CCOc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531346971 GKIJJKLXEMHVGS-CAUYNWHBSA-N 470.367 5.128 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(F)cc2)[C@H](C)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037875606 WFUMITNXNAFLLS-KAMWDBRHSA-N 475.000 7.066 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(F)c2)cc1OC 648482 ZPYJLMNAURGBIH-DCFHFQCYSA-N 493.575 5.404 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(SC)cc3)n2)cc1OC 662080 RZRRGDUMYFNRMN-UHFFFAOYSA-N 451.573 5.090 30 40 JKEB CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 797374 RTYCYUHIWYQYQL-MUUNZHRXSA-N 455.554 6.473 30 40 JKEB C=C1[C@H](c2ccccc2)C(c2ccccc2)=C(C)C(c2ccccc2)=CN1C(=O)c1ccccc1 1766897 ONAMYLMCVZHZFP-JGCGQSQUSA-N 453.585 7.955 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)S2)cc1C 2155228 FIZUOFSUMOKTTJ-UCQKPKSFSA-N 458.539 5.472 30 40 JKEB CCCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC(C)(C)OC3 2298293 VAGILQKUHQPKET-UHFFFAOYSA-N 484.731 7.450 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c1C 4083574 YSBDLDHCBCHIJQ-SRZZPIQSSA-N 466.494 5.042 30 40 JKEB CCOc1cc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2O)ccc1OCc1ccccc1C#N 4209079 DPCYWQKDSFFDAS-ZVHZXABRSA-N 495.535 5.660 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(Cl)c1 4764140 ZFVQNKGLXSUZHH-PNDGYVOYSA-N 486.008 5.219 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc([N+](=O)[O-])cc1 6474350 NWEIJATWMGEQFD-UHFFFAOYSA-N 451.507 6.170 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O 8448931 FNAXQBOSRGEXKF-UHFFFAOYSA-N 452.507 5.693 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccccc1N1CCOCC1 9246757 BLSXUIXQCHUJSF-JVWAILMASA-N 485.809 5.986 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(OC)c(Cl)c2)c1 13108318 OSJDBZNJRIQECS-UHFFFAOYSA-N 491.396 5.636 30 40 JKEB COc1ccc(O)c(/C(C)=N/Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c1 13305355 XXFPLJKCBJNZNM-MUFRIFMGSA-N 489.373 6.123 30 40 JKEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2Cc2ccccc2)cc1 13880252 ZETJDCPJVWHGNM-SBGXGKRISA-N 494.016 5.818 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nnc1-c1ccncc1 14257355 HGEJZDXCHFXRNB-UHFFFAOYSA-N 485.657 5.725 30 40 JKEB CC(C)[C@@H](C(=O)Oc1ccccc1C(=O)c1cc(C#N)c(=O)n(C(C)C)c1)c1ccc(Cl)cc1 15982137 MCBCENDAMYSQIS-XMMPIXPASA-N 476.960 5.530 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2)cc1Cl 16733403 QPMDJRUFSQYJCO-JOCHJYFZSA-N 457.954 5.132 30 40 JKEB CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20478016 CFKZLBGBQIUSQI-UHFFFAOYSA-N 499.662 6.532 30 40 JKEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc(Cl)cc3)nc(N3CCCCCC3)n2)cc1 32929301 HAFPYKBDCRJSSB-IWIPYMOSSA-N 466.933 5.003 30 40 JKEB CCO/N=C1\CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(OC)nc1 33958907 GFIDJTUOASMPSK-NHFJDJAPSA-N 468.395 6.023 30 40 JKEB CCN(Cc1ccccc1)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(=S)[nH]c(O)c32)cc1 44973830 QQEMCQOTIDCHCM-NRFANRHFSA-N 458.587 5.436 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)c1 58826712 QEDOCLYUUWAONX-MBTHVWNTSA-N 474.538 5.859 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(OC)cc3OC)c(C#N)c2-c2ccc(OC)cc2)cc1 58962571 SIXULPRFTLGQAR-OCSSWDANSA-N 468.509 6.270 30 40 JKEB O=C(O)COc1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1Cl 59249080 GLAVNSMPYGOJAJ-ZHUSSGSBSA-N 477.026 5.741 30 40 JKEB Cc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(C)n1-c1ccccc1 59514419 QEFMIWMHHASFEK-TURZUDJPSA-N 466.593 5.459 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201418 FYLQWJVRBXKIAQ-SCMILFJUSA-N 457.624 6.872 30 40 JKEB N#C[C@@H](c1ccc(OC(F)(F)F)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 100917480 SPEDLJRDDMSZJH-LBPRGKRZSA-N 465.275 6.221 30 40 JKEB Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 102863166 TWFMEZWEOBBCSZ-DSNGMDLFSA-N 483.593 5.167 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc([N+](=O)[O-])c(C)c3)o2)ccc1O 166764292 OLHPHTFYPUQHQR-JFLMPSFJSA-N 468.469 5.943 30 40 JKEB Cc1cc(/C=N\OCc2ccccc2C#N)c(C)n1-c1ccc(I)cc1 408588995 COEUQKKUMMOKMA-CFRMEGHHSA-N 455.299 5.121 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1 408593075 OUGIZXPMJOCYIX-KKMKTNMSSA-N 473.729 6.243 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 408595533 XFOKHTWFSNEZGN-IPBVOBEMSA-N 480.178 7.302 30 40 JKEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1OCC 408632998 IRWQPMFAYJNGMN-UYRXBGFRSA-N 458.923 5.571 30 40 JKEB COc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2ccc(I)c(C)c2)c1C 408784371 QRAQYIFPGHNKJL-WYMPLXKRSA-N 478.761 6.420 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N\c1ccccc1 408856577 HQLIALOKPPFCKS-KMYLYRRBSA-N 451.592 5.299 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)S2)cc1 408885720 FLCYENIPFIFENG-IWIPYMOSSA-N 460.555 5.483 30 40 JKEB O=C1C(=Cc2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C(=O)c2ccccc21 408911745 CYIVILIHQVLPKS-UHFFFAOYSA-N 471.709 6.283 30 40 JKEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cccc(Cl)c1 408935054 GDTNXJDTSPBOPH-LZYBPNLTSA-N 497.716 5.238 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 409076891 CNSRPAMASAXZHE-UPHQNKNSSA-N 475.614 7.119 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 409081470 PHULYHNYTGLHGO-BFWPAWLWSA-N 479.602 6.389 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 409107759 UIXKJXLJGLGLNO-UFFVCSGVSA-N 498.753 6.195 30 40 JKEB CC(=O)c1sc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C#N)c1C 409110076 QWGOOWSCUCLXDI-UHFFFAOYSA-N 484.606 5.986 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409173872 KXYZYVOCOFHOQG-YDZHTSKRSA-N 460.942 6.027 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409211750 MXPIOVYXUOOFBT-DHRITJCHSA-N 464.370 6.137 30 40 JKEB CCCOc1c(I)cc(/C=N/c2ccc(C)c(Cl)c2)cc1OCC 409214111 WBRDKECQQGLRNJ-WSDLNYQXSA-N 457.739 6.191 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3cccc4ccccc34)c2C)S1 409235513 BVYIFTSKELSYIC-MFKUBSTISA-N 472.013 7.101 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(OC)c2)c1C 409298887 PXBPXRVTSWIPCV-UHFFFAOYSA-N 479.378 5.020 30 40 JKEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(F)cc1 409308321 XBEYNTNDNIAUIZ-UHFFFAOYSA-N 496.336 5.076 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccc(Cl)cc2)cc1 409402993 KBZWWTWQOVYTRC-UHFFFAOYSA-N 465.940 6.178 30 40 JKEB F/C(=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 575330265 CKGMNEWCHUATDL-HNQUOIGGSA-N 496.107 7.166 30 40 JKEB 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 1534691124 ZNDCXCGTAALLTP-RPUHAYOTSA-N 470.694 6.723 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1 662336 SRKJTPSFOWJFGU-UHFFFAOYSA-N 475.570 6.227 30 40 JKEB Cc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c1 702473 KFXBVQBCCBLIOY-NRFANRHFSA-N 475.589 5.710 30 40 JKEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)c(C)c1 981446 WIPOPHOWUSARJL-UUYOSTAYSA-N 457.511 5.110 30 40 JKEB CC(C)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 1295271 JUKBKVUANDXKQS-HSZRJFAPSA-N 472.507 6.179 30 40 JKEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 1440985 AQTYYHFVRDYOQU-AQTDBHCXSA-N 483.590 5.446 30 40 JKEB N#Cc1c(Nc2cccc(C(F)(F)F)c2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1N 2118324 ADTPDSAVAFIQHL-UHFFFAOYSA-N 470.398 6.235 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1 2151133 GZBYUEGSQGKZMZ-AREMUKBSSA-N 483.011 6.621 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(N(CC)CC)cc2OC)C1=O 2155851 QCORVNZCDJVJCA-JCMHNJIXSA-N 466.603 5.393 30 40 JKEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Cl)c3)c2ncn1CCc1ccccc1 2359153 PIHZRYWIBCSCKO-OKCVXOCRSA-N 478.943 5.073 30 40 JKEB Cc1ccc(/C=N/n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 2371596 YAXNFMWFJYONNM-MKWQWOMNSA-N 476.584 5.108 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)cc1 2434478 KWVAXXIZHCRWQL-UHFFFAOYSA-N 455.562 5.571 30 40 JKEB Clc1ccc2oc(-c3cccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)c3)nc2c1 3205750 ZFLORMSQBAEFRN-MZJWZYIUSA-N 477.745 7.921 30 40 JKEB C=CCn1c(SCc2c(C(=O)OCC)oc3ccccc23)nc2sc3c(c2c1=O)CCCCC3 3294249 BUOJYHQPPVGYEE-UHFFFAOYSA-N 494.638 6.128 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 3334699 MXRVVUCWPCNEBX-UHFFFAOYSA-N 457.946 5.461 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(c3cccc(C)c3)C1=O)S2 4105925 QCBCHVRVOUKILQ-SCMILFJUSA-N 473.623 6.491 30 40 JKEB N#Cc1ccc(OCc2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 6474871 FQDMZGPGMRUUJO-UHFFFAOYSA-N 467.381 6.317 30 40 JKEB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C(C)(C)C)cc3)c2C#N)c1 8441113 OETNSIHASCZQTF-UHFFFAOYSA-N 491.660 7.624 30 40 JKEB Cc1ccc(/C=C\c2cc(/C=C/c3ccc(C)cc3)nc(SCc3ccc(C)cc3)c2C#N)cc1 8763279 BKXMVIDMLNPOEG-JQNBNMKOSA-N 472.657 8.512 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 9043581 ZEGHKENOLBQLME-NRFANRHFSA-N 494.500 5.137 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)ccc1OC(C)C 9244045 CNDYXJBLVPTKDK-JOCHJYFZSA-N 491.415 5.229 30 40 JKEB COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2)cc1 9264152 HZIKIONOPQEBRF-SANMLTNESA-N 473.960 6.561 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 9271376 PZVIHNSGJFJTBR-QHCPKHFHSA-N 476.598 6.065 30 40 JKEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 9273028 MBLWBKDQDVGMOU-RUZDIDTESA-N 456.542 5.203 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 12311369 LRNHGJNJKZCCDN-XIEYBQDHSA-N 466.563 5.128 30 40 JKEB Cc1cc(C)nc(/N=C(/N=C(\O)CCc2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671548 DCEYOAUABKAXRC-UHFFFAOYSA-N 474.996 5.637 30 40 JKEB O=C1/C(=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c2ccccc2N1Cc1ccccc1 15226386 SKEXGUYJWBETOU-QXQBNZETSA-N 493.632 6.540 30 40 JKEB Cc1ccc(C#N)c(SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)n1 15276954 ASOLITKLIJSZQV-UHFFFAOYSA-N 457.502 6.202 30 40 JKEB CC(=O)Nc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2C)cc1 16362647 VUAIQDGLUXBDDW-PLFABGOGSA-N 458.561 7.292 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 34248639 VATQYYFSJMNJAL-VFUWXHBOSA-N 482.749 7.775 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 100593516 HPBUSKYDRCOZPM-DCFHFQCYSA-N 491.584 5.114 30 40 JKEB Oc1c(/C=N/c2ccccc2-c2ccccc2)c(C(F)(F)F)nn1-c1nc2ccccc2s1 104297285 ZQYCQJGTFICOFE-CCVNUDIWSA-N 464.472 6.624 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(OC(=O)c3ccc(F)cc3)cc1)C1=C(N2)c2ccccc2C1=O 104686123 QYDDMNBCMHNNHV-DEOSSOPVSA-N 465.480 5.346 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 106702885 ZRSGFVKVUBUDFG-YSMPRRRNSA-N 484.577 6.081 30 40 JKEB C=C(C)[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC 118937693 MOEVEIGHSLNJAI-IGVRDTFRSA-N 452.723 8.292 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 210530800 WQBLPASISXZYTQ-LPCFMYKTSA-N 454.548 5.196 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3ccc(N=Cc4cc(Br)cc(C)c4O)cc3)nc2c1 254741922 QSKGIYXYULYGAZ-OAHLLOKOSA-N 463.375 7.535 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCc1ccc(Br)cc1 408595829 PAFUHBKSHSBRFW-CCVNUDIWSA-N 499.792 6.503 30 40 JKEB COc1cc(/C=C/C(=O)c2ccccc2)cc(I)c1OCc1ccccc1 408620918 KOZAIBSGOBXJFQ-OUKQBFOZSA-N 470.306 5.775 30 40 JKEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)cc1OC 408726127 PTUOCIIIOLKVNS-UHFFFAOYSA-N 482.536 5.460 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3c(C)n(Cc4cccc(F)c4)c4ccccc34)S2)cc1Cl 408738051 IIMBKHJNTHVWBU-QFEZKATASA-N 490.003 6.991 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)S2)cc1C 408781368 CMZKNHHQPODQGO-XYGWBWBKSA-N 457.643 6.900 30 40 JKEB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccc(/C=N/c2ccccc2Cl)o1 408830426 PLZWWKNXMBSECW-LQKURTRISA-N 499.419 6.728 30 40 JKEB Cc1ccc(Cn2cc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c3ccccc32)cc1C 408899590 UZQBGVWIDWDVMY-UHFFFAOYSA-N 464.609 6.350 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(Cl)c1OC(C)C 408920311 IJFGAXUIGISIBP-UHBFCERESA-N 497.060 6.757 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc(O)c(Br)c3)cc1)N2 408943316 RQMJNHLGUARUSD-KHAAFOKYSA-N 459.387 7.040 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccc(F)cc1 409011013 FITFBEVSWVAJAQ-YNUQAMOLSA-N 456.340 5.613 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1cc(Cl)ccc1Cl 409086974 ICVHKYFRINDNTR-NSKAYECMSA-N 471.266 6.774 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc(C(=O)O)cc1 409092902 WRMYWYJQMJYINB-RUOGATEASA-N 459.615 6.627 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409095034 AYVFLYMQERJVNH-RGVLZGJSSA-N 478.397 6.366 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 409107560 SEWXTPIWEOSLJI-YSURURNPSA-N 496.148 6.084 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CCCc4ccccc4)C3=O)c3ccccc32)cc1 409127570 DFKDQMHULUVCDX-PKAZHMFMSA-N 477.589 6.230 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409148316 YJJFDSPSVCJLRW-KGENOOAVSA-N 486.387 5.139 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=N\c3ccc(I)c(C)c3)c2C)cc1 409187472 QXAURVYNTLOKNA-OYKKKHCWSA-N 458.343 6.156 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cn(CCOc2ccccc2)c2ccccc12 409209816 HKOLHDYOODDNME-LFVJCYFKSA-N 473.985 6.265 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(C(=O)O)cc1 409212312 OTNVEEKXCFXSPQ-MZJWZYIUSA-N 482.374 6.492 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409214416 UXZOVDTXXUXACU-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC 409216077 DUBSUDRJHBANQE-UVHCEKQDSA-N 489.037 6.125 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3cccc(C)c3C)cc2Br)cc1 409216361 HPKDKTOCJJYJDA-ZVHZXABRSA-N 458.377 5.893 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C2=C1CCCC2=O 409260987 ZKFBXQRDLZVSNV-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl 409283644 RJJQESCFZMGDSW-MRXNPFEDSA-N 499.920 6.795 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)s1 409337005 SIYZUBSHYDNNER-AWQJBHPZSA-N 487.448 5.688 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409358685 LDHLRYAGKBQPQL-LJQANCHMSA-N 485.613 5.148 30 40 JKEB N#C[C@H](C(=O)c1nc(-c2ccccc2)n2c1CCCCC2)c1nc(O)c2c3c(sc2n1)CCCC3 613289884 ORYUHUXWNUYXTA-GOSISDBHSA-N 483.597 5.356 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2scc(-c3ccco3)c2c1=O 723896 VLZXMESIIWLWIU-UHFFFAOYSA-N 457.964 5.288 30 40 JKEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1OC 997712 IUPLNNRZJPUNFT-MHZLTWQESA-N 482.580 6.161 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3ccc(I)cc3)o2)c1 1057334 YZJDKBWEOPBSGX-KEBDBYFISA-N 452.635 5.863 30 40 JKEB CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3sc4c(c3C#N)CCCC4)nc21 2189282 GYFZJALGTMMDKX-LJQANCHMSA-N 490.658 5.711 30 40 JKEB COc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3cccc(C)c3)C[C@H]2c2ccccc2)cc1 5616177 CTCNAYBNPAUSMQ-SANMLTNESA-N 495.583 5.040 30 40 JKEB COc1cc2c(cc1OC)[C@@](C#N)(Cc1cccc3ccccc13)N(C(=O)c1ccccc1)C=C2 5809958 QPPLLURDRXPGMV-PMERELPUSA-N 460.533 5.945 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Oc3ccc(Cl)cc3)n2)cc1 6246034 FISCLMZQOOQAQR-UHFFFAOYSA-N 470.981 6.947 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 6246207 JAFYOZOUBRWVSI-HXUWFJFHSA-N 498.051 7.677 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc1 8396131 SQEONSZRSOUFQJ-DSTPSKMHSA-N 456.611 7.019 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c(C)n1-c1ccncc1 8400469 FRFIDHMTNXAIBL-UNOMPAQXSA-N 453.365 5.143 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1c1ccccc1CC 8430558 UKUQFOVGPGVFPM-BPSSYDKFSA-N 473.554 6.677 30 40 JKEB N#Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c(F)c1 8900002 PSISICKOANXHFE-UHFFFAOYSA-N 486.300 6.674 30 40 JKEB O=C(COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)OCc1ccccc1 9053255 DNMMVLWGSXSASI-UUYOSTAYSA-N 465.299 5.188 30 40 JKEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 9411247 JQZHACZUDMWRNS-AREMUKBSSA-N 486.568 5.294 30 40 JKEB Cc1cccc(C)c1/N=C1/N=C(N2CCOCC2)N(c2ccc(Cl)cc2)C12CCCCC2 9680377 XLGQVTMNBXMBJK-ZZIIXHQDSA-N 451.014 5.898 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc2nc(-c3ccccc3)[nH]c2c1 12376865 RCVFWNKHNGNREM-FOKLQQMPSA-N 471.152 6.211 30 40 JKEB O=C(O/C(=C(\Sc1ccccc1[N+](=O)[O-])C(=O)c1ccccc1)c1ccccc1)c1ccc(F)cc1 12574989 VIDZXAKCUIXWRQ-RQZHXJHFSA-N 499.519 6.935 30 40 JKEB O=[N+]([O-])c1cc(/N=C/c2ccc(Br)cc2)ccc1/N=C/c1ccc(Br)cc1 12592126 ZTZKHVSQHPKAKX-MPDMMBQKSA-N 487.151 6.621 30 40 JKEB O=C1/C(=C/c2c(Cl)cccc2Cl)SC(=S)N1/N=C/c1c(Cl)cccc1Cl 13659762 ZHMCLJBWTSYGIQ-CRDRIZJUSA-N 462.210 6.536 30 40 JKEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccccc1 14067468 WDVGEUIWWSJTIF-INIZCTEOSA-N 465.648 5.297 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc2ccccc12 14126856 ABGHJDRAHLELOP-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB CCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 14271507 SNFHOFARLUOJAG-KRWDZBQOSA-N 469.676 6.076 30 40 JKEB CCOc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 18197562 YFLPAOFLOIYWEN-QLXKLKPCSA-N 461.583 6.122 30 40 JKEB Nc1nc2n(n1)[C@@H](c1cccc(Oc3ccccc3)c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18199828 LZKYXYJJJVEVMT-MWTRTKDXSA-N 455.543 5.130 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)Nc1ccccc1Cl 21722044 LVFFDLKEXINXMP-VWLOTQADSA-N 463.990 6.021 30 40 JKEB COc1ccc2oc(=O)c(-c3cnc(N/N=C(\C)c4ccc(Br)cc4)s3)cc2c1 23504974 VEUNRVNYMKODPQ-WYMPLXKRSA-N 470.348 5.524 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26459010 FHDMXZGKAUOHJS-VWLOTQADSA-N 493.531 5.775 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(F)c3)c2c1 35164201 AUEMWRISSFKJHI-HSZRJFAPSA-N 476.529 5.198 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1Cl 35164406 CWNAINWDSAKUMA-OAQYLSRUSA-N 455.426 5.570 30 40 JKEB CN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1cccc(C(=O)O)c1 35669461 BDTWXAMZQQMZBN-ALBOWHDUSA-N 473.337 6.185 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCc1cccc(F)c1 59105793 FFLACNGQXRYVST-OEAKJJBVSA-N 466.509 5.834 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 59224149 YICVTHNGWDAWOW-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB CCCCCCCC[C@](C)(CC)c1ccc2c(c1)OCCOCCOCCOCCOCCO2 59663508 XOSSWKPWRIJPRN-NDEPHWFRSA-N 480.686 5.943 30 40 JKEB C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2)=N1 62750963 FZHCZBGZWNQXKL-UHFFFAOYSA-N 493.814 5.024 30 40 JKEB CCCCCCCCCCCc1ccc(-c2ccc(OCCCCCCCCCC)c(F)c2)nc1 97949779 YBSDGIKUCNQZSJ-UHFFFAOYSA-N 483.756 10.481 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)c(C)c3)N(C3CCCCC3)C2=O)Sc2ccccc21 100201113 MQHUZVLNVHFOEI-SCMILFJUSA-N 463.672 7.000 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@H](O)c1ccc2cc3c(nc2c1)CCCC3 100675537 LVNGBSBOFWJYRQ-HKBQPEDESA-N 466.754 8.170 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)/C1=C(O)/C=C/c1ccccc1 102641435 RRLJZVLUYBNDGA-MDLVTALHSA-N 467.418 6.027 30 40 JKEB O=C1[C@@H](/N=C\c2c(O)ccc3ccccc23)CON1C(c1ccccc1)(c1ccccc1)c1ccccc1 104098039 FGRZFKGEODEVSX-PPRQNECJSA-N 498.582 6.099 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(NC(=O)CCCCCCCCCCC)cc1 109798120 LAIJKNUQOSREBS-UHFFFAOYSA-N 472.758 9.405 30 40 JKEB CC1=C(C(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 221817092 WSPQMCGMGOQIBH-YXZLWMKOSA-N 453.582 6.013 30 40 JKEB CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253498763 QOQFATCOQCUIQF-HIZYOSBNSA-N 497.676 5.250 30 40 JKEB biogenic CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O 408539508 WSVIRYRMGKTTKZ-QJOMJCCJSA-N 483.008 6.363 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3c(Cl)cccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408722552 KISKAYHMADLEGI-UVHMKAGCSA-N 482.392 8.060 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1cccc(Cl)c1 408752388 IFIPDHYDYKKHBX-DUPRQXJUSA-N 484.024 7.556 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)c2C)c1 408756880 XZJQLJYHGCZLMF-AGJGHCONSA-N 477.633 7.207 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)S2)cc1 408760488 ZMXKJNIGMOAHKH-QQXSKIMKSA-N 496.592 6.360 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1C1CCCCC1 408908644 AUJNUEFVCKSHMG-LBMUFILHSA-N 451.548 5.800 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccccc3OCc3ccccc3)cc1)N2 408942951 RGEOORQPUFFWFK-IHTHXLKKSA-N 470.616 8.151 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 409009106 BJVJVCXCYCQYME-SSDVNMTOSA-N 496.325 5.676 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)c1ccco1 409060640 RSGMDPWPOZCURC-UHFFFAOYSA-N 490.552 5.908 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1F 409096439 KJKOFKXVDJTUMP-NSKAYECMSA-N 499.262 6.369 30 40 JKEB CCOC(=O)c1c(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)sc2c1CCCC2 409209512 CBUZOMBEBNATCY-DHRITJCHSA-N 451.504 5.650 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)S/C1=N/c1ccc(F)cc1 409229948 BAERFOWKNIHVNX-FYCBZXFJSA-N 451.479 5.926 30 40 JKEB COc1cc(F)c(Oc2ccccc2)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409284170 TYUPKLMJIYFJOX-UHFFFAOYSA-N 482.309 5.290 30 40 JKEB CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409285904 XWUIIWHSGBNUJD-UHFFFAOYSA-N 499.365 5.396 30 40 JKEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1O 409287669 XVTKJCUATSVWTN-UHFFFAOYSA-N 475.888 5.068 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(C(F)(F)F)c1 409310700 CLUQZVVWZGFBRE-UHFFFAOYSA-N 452.274 5.403 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)C 409311577 AXANSYWEZFUNBP-HNNXBMFYSA-N 472.383 5.351 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC 409322515 KEZQSWPXAFOUFK-UHFFFAOYSA-N 493.199 5.155 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1cccc(C)c1 409334222 WHJLKPHJWHSJIR-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409364391 WWQFEKHRLZLAGU-UHFFFAOYSA-N 470.639 5.891 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)c(N2CCCC2)cc1C 1531342675 IVNADZUIHHLLAD-ZXSUQFSISA-N 481.438 5.772 30 40 JKEB CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(Br)cc1 1246464 UTGXJXVIIROKDX-UHFFFAOYSA-N 477.362 5.669 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3CC)N(c3ccccc3CC)C2=O)ccc1OC 2085396 LVGWCGQHBXCEKN-OQJTVLEQSA-N 486.637 7.027 30 40 JKEB C[C@@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1)c1ccccc1 2196516 XZPOCNBVUOKVHZ-GJZUVCINSA-N 489.623 5.573 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 2197723 JGBJFYMUNIGUOB-XMMPIXPASA-N 496.544 5.726 30 40 JKEB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 2220353 VLKBYEPZRAUFMO-IPBVOBEMSA-N 495.395 5.347 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1Cl 2454061 XMBCLNHRJPDLFI-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB COc1ccc(Br)c(/C=N/c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1O 3139372 QLRIVSGEEBNXEJ-JFLMPSFJSA-N 481.390 6.464 30 40 JKEB COc1ccccc1-n1c(SCC(=O)c2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3 3263368 ZJFQYDKMNCXFTP-UHFFFAOYSA-N 487.606 5.181 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccccc1Br 3297048 YVFFGUKTTCTZKJ-UHFFFAOYSA-N 452.329 5.512 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 6162454 BSWKDOJSWDQNDA-JIPXPUAJSA-N 475.585 5.409 30 40 JKEB CCOc1cc(/C=C2\CC/C(=C\c3ccc(OC(C)=O)c(OCC)c3)C2=O)ccc1OC(C)=O 8444039 PKJZHACKFCBGGQ-JFMUQQRKSA-N 464.514 5.165 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 8965453 QMZNRAYMGPJXCQ-UHFFFAOYSA-N 497.639 6.603 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC 8995676 VYMHFDOAMASPMG-QFIPXVFZSA-N 474.479 5.409 30 40 JKEB Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Sc3nc4ccccc4s3)=C2)c(C)c1 9030579 TUUAHOWBYRLDCX-LFVJCYFKSA-N 454.598 5.166 30 40 JKEB C[C@H]1CCC[C@@H](N2C(=O)[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 9087619 LLHBYJHDXPSLDI-GAIDKNLXSA-N 494.529 5.167 30 40 JKEB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)n2C2CCCCC2)cc1 9126397 YLRJXXADEGGSJU-AREMUKBSSA-N 465.667 5.648 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(OC(F)F)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 9129863 MRYVXYPGOUGKAJ-HXUWFJFHSA-N 465.496 5.453 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9160135 JIYCYHCORGNTCD-HSZRJFAPSA-N 497.378 5.954 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1cccc(Cl)c1 9197346 IXATXBNQJYNHKO-UVHMKAGCSA-N 463.792 6.748 30 40 JKEB CCOC1=C/C(=C2/C=CC(=O)C(OC)=C2)C=C(Nc2ccc(OCC)cc2)c2c(C)oc(C)c21 9236241 XJSKTYLIFXAEII-VXPUYCOJSA-N 459.542 6.105 30 40 JKEB O=C1c2ccccc2-c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc21 11566408 ZMOOHCKCVFFPFQ-AUEPDCJTSA-N 457.121 5.879 30 40 JKEB O=C(O)[C@H]1CC(=O)N(CC(c2ccccc2)c2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 12628548 LCRNNGDQBFDEGK-MCMRFMRISA-N 464.974 5.578 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13879687 MBSZXIDYVODUTP-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 16741616 MTIZIQGOPPLCMG-CBCWYDDASA-N 475.585 5.065 30 40 JKEB COc1ccc(/C=N/c2cccc3c(/N=C/c4ccc(OC)c(OC)c4)cccc23)cc1OC 18324920 ZXAZGGLIUPNLBU-YAGSLNJISA-N 454.526 6.375 30 40 JKEB Cc1cc(O)c(CN2CCC[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20650655 OBTKYTYNXPLKMO-KENWVSPPSA-N 482.374 6.057 30 40 JKEB CC(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2c[nH]c3ccccc23)cc1 22708464 YBGBTFPTDMUZRI-JRPXNJEYSA-N 472.592 7.057 30 40 JKEB Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N\NC(=S)Nc1cccc(Cl)c1C 33415325 RJWHEGKOVUYFBK-MBTHVWNTSA-N 493.995 6.394 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C)cc1 59459543 PECYZLZPMYSJIH-QMFOPCRCSA-N 452.385 6.069 30 40 JKEB O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 98044999 YHJUVTIYEJRJTF-UHFFFAOYSA-N 457.264 5.277 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C(C)=O)cc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100201539 MYFSCYBRFFNDTL-BZUZNSEFSA-N 499.661 6.496 30 40 JKEB CN(C)C(=S)/N=C1/SC(=N/c2ccccc2)/C(=N/c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103711563 MPICYEOTAFJEMR-RKUITNCUSA-N 488.598 5.811 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 104360015 SOEUEANXDWHOBK-YWQRNAMISA-N 485.367 5.112 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 107959866 REHAMSGPXOMQNP-JOCHJYFZSA-N 469.054 6.235 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3ccccc3/N=C/c3cccnc3Cl)c2C#N)C1 215719108 UGFQVWSULFUFRG-VMJBBSNPSA-N 481.046 6.274 30 40 JKEB CCCN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)SC1=Nc1ccccc1 408544127 SDEFEIMMFPAILB-NLIPKUAKSA-N 485.565 5.995 30 40 JKEB COc1ccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc23)cc1 408734334 XDKUQPNCDZJPQV-MUFRIFMGSA-N 471.965 7.686 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1 408783885 RZCZXCFGGZRINN-KOEQRZSOSA-N 466.537 5.277 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccc(F)cc1 408870236 UBUKEOWYAPGMMA-OYKKKHCWSA-N 496.991 6.657 30 40 JKEB CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408892896 AEQVOIDFEDDVEO-UHFFFAOYSA-N 473.997 5.197 30 40 JKEB COc1cc(C)c(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1C(C)C 408906797 KNXKBKBJQITRAN-GIEPNVOJSA-N 456.611 6.931 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C(=O)N1CC 408929470 JXWUWLUGSMFGCG-OYPKHVMMSA-N 489.435 5.657 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)S2)cc1 408952226 LMVDZBCYOWBRNR-YDZHTSKRSA-N 499.419 6.863 30 40 JKEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C 409041849 VXQMTBKJGUSQKF-WDZFZDKYSA-N 475.200 5.507 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N/c1ccc(Cl)cc1 409081447 PDTVQVZBAUNUHF-SXZIKPQKSA-N 467.934 6.522 30 40 JKEB COc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@@H](C(C)(C)C)C2 409089344 MAHGQMZZFSETBX-IUUQDGFPSA-N 481.061 7.564 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1O 409092281 VBYYKWJFHBPHKG-UWSVQNCHSA-N 462.615 6.616 30 40 JKEB CCOC(=O)Cn1cc(/C=C2\SC(Nc3ccc(C)cc3)=C(C(=O)OCC)C2=O)c2ccccc21 409140701 IBULKDQSUVMRSQ-HMAPJEAMSA-N 490.581 5.056 30 40 JKEB Cc1cccc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c1C 409211221 MPUVCSXZZSICAD-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB Clc1ccc(COc2c(Cl)cc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409216523 IWNNDHZYDAIFDG-OKCVXOCRSA-N 482.794 8.769 30 40 JKEB Cc1c(Cl)cccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409288731 IZUMJSZZAYVQFP-UHFFFAOYSA-N 473.020 6.696 30 40 JKEB C=CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC 409289624 HIBIAWMAKWMECG-UHFFFAOYSA-N 485.927 5.919 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(O)cc2)c1C 409324189 SMILFMCOQPBYDW-UHFFFAOYSA-N 493.405 5.497 30 40 JKEB C=CCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)c2ccccc21 409385547 AHTPCXVLKDUHIM-RMLRFSFXSA-N 455.583 5.841 30 40 JKEB CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1C 409385791 JEJNZWAABJRMGV-KBVAKVRCSA-N 493.519 7.006 30 40 JKEB CC1(C)C(=CC=C2C=C(Br)C=C([N+](=O)[O-])C2=O)N(Cc2ccccc2)c2ccccc21 2049247808 WLDMOGXSEYHHOU-UHFFFAOYSA-N 477.358 5.817 30 40 JKEB COc1cccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)c1OC 2377212 HIXANMHADCPYAR-FMCGGJTJSA-N 495.325 5.344 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(Cl)cc1 2727296 MPWYBQIMDPLUOD-UZUQRXQVSA-N 472.006 5.343 30 40 JKEB COc1cccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1OCc1ccccc1 2772365 XWSDXZWYVLRREQ-NDEPHWFRSA-N 490.559 5.922 30 40 JKEB C=CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nnc1-c1ccncc1 2784735 GABKWBJJFUGLAA-UHFFFAOYSA-N 471.973 5.839 30 40 JKEB CCN(CC)c1ccc2cc(/C(C)=N/Nc3nc(-c4ccc(C)cc4C)cs3)c(=O)oc2c1 6078543 DHDKWBIMSVACEW-MTDXEUNCSA-N 460.603 6.216 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6196433 DJPNSPMONXRETO-RUZDIDTESA-N 460.574 5.337 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4ccc(Br)cc4)NC3=O)cc2)cc1 8820763 WQONHNSILGPYRP-HMAPJEAMSA-N 479.399 6.228 30 40 JKEB CC1(C)C(=O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 8951928 QGWDYPREORDRIT-QPDIEQQYSA-N 468.678 6.621 30 40 JKEB biogenic COc1c2c(cc3c1[C@@H](C#C[C@]1(C)CC[C@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 9045844 DVCAFCGULOZKGX-PYMPQMQESA-N 490.620 5.199 30 40 JKEB Clc1ccc(OCc2ccc(Br)cc2)c(/C=N/NCc2c(Cl)cccc2Cl)c1 9196842 KOLGBVBFVDMTRH-KBKYJPHKSA-N 498.635 7.112 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O 9210611 IOINCBBRWBJTHX-MTJSOVHGSA-N 481.298 5.302 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312792 HWNIBFMJWYNWSE-XHCCPWGMSA-N 483.564 5.577 30 40 JKEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C1CCCC1 9440107 JEBXXFCTJNGTIC-PQHDRGKASA-N 479.602 5.191 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C#N)cc1 10119104 FVJPPKQRNSLXOM-WKULSOCRSA-N 454.357 5.966 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 12349711 KIQGFIAUJJJJEL-KBMIEXCESA-N 481.577 5.899 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 12524310 KEHZWXHAWZOJNM-GVAUOCQISA-N 480.365 5.733 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)nnc1-c1ccncc1 14110562 LFBHAMPKBMKRRS-QGZVFWFLSA-N 494.690 5.565 30 40 JKEB O=C(C1=CN(c2ccc(NC(=O)c3ccco3)cc2)c2ccccc2S1(=O)=O)c1ccccc1 32984125 FKMIDODFNDPSDF-UHFFFAOYSA-N 470.506 5.182 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1 35656815 HBIPGYCSLBVQOL-XDRPALAXSA-N 488.565 5.596 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1OC 59198212 QZTXYMQDKXUAON-OQLLNIDSSA-N 491.725 5.183 30 40 JKEB COc1ccc2c(c1)CCc1sc(/N=C/c3ccc(OCc4ccccc4Cl)cc3)nc1-2 59459310 QMDKRDQDCTVSDU-RWPZCVJISA-N 460.986 6.900 30 40 JKEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1 59459380 WXQJIIFNUDSMGS-ZSOIEALJSA-N 468.170 5.117 30 40 JKEB Clc1ccc(Sc2oc(/C=N/c3ccc(Nc4ccccc4)cc3)cc2Br)cc1 59678570 GXXXGVBQEVCKAQ-CVKSISIWSA-N 483.818 8.341 30 40 JKEB CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 97953150 IKKHZRYJXCNXGP-DEOSSOPVSA-N 499.659 5.694 30 40 JKEB CC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 100068710 UGNIEEOMNLYNPL-QNKGDIEWSA-N 474.991 8.418 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N/c1ccc(Cl)cc1 100499522 PUTAOLMJXWNQCC-MWWVQSJNSA-N 458.008 5.899 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(N(CC)CC)cc1 100500502 PZWXWLUAQUKFPE-TZDKTLMISA-N 496.702 6.316 30 40 JKEB CCCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 102568245 XPCUMYPMQGQZFF-UHFFFAOYSA-N 468.863 7.140 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)sc2c1 102771494 QYCZYEHRMLCEJE-OHNLTWMJSA-N 497.576 5.258 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 102891260 SFIDVHMFICGNCV-MOBKVPTQSA-N 480.948 5.569 30 40 JKEB O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102891908 VUZSENBFSQZRHC-YDJIHCHBSA-N 468.292 5.318 30 40 JKEB CC(=O)O/C(=C\C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F 118925533 WBOCSECWRUWDNA-ONBVQLGWSA-N 496.566 6.076 30 40 JKEB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 118927145 QXRBICYAQPNZOP-KKBBZHRESA-N 479.690 6.224 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 225215978 XBYKJBKVECFQSQ-UHFFFAOYSA-N 464.587 5.087 30 40 JKEB N#Cc1cn(C(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Br)o2)c2ccccc12 226362523 QQKLBIGGZWEILH-JXMROGBWSA-N 451.707 6.542 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2Cl)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 408531170 LDNMODQTNYBVRO-IXOSZZCESA-N 494.230 8.109 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCC(=O)Nc3cccc(C)c3)S2)cc1 408534327 VDQRJFZFIGUICS-HAHDFKILSA-N 457.555 5.213 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)c2C)cc1 408742429 WMSPSCCOIJLLPW-BIZUNTBRSA-N 481.665 7.023 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccc(F)cc3)o2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408816100 KKIRUGKLVOEEFD-MUFRIFMGSA-N 496.991 6.522 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(C(=O)O)c2)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408820389 VSWAJEWYHRCGQU-NHDPSOOVSA-N 499.375 6.162 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Br)c1O 408851555 LDVUYGULSDOCRI-MXAYSNPKSA-N 485.403 6.107 30 40 JKEB Cc1c(Br)c(/C=N\c2cccc(I)c2)c(C)n1-c1ccccc1 408855445 FDAYBZANIUQXCJ-UUYOSTAYSA-N 479.159 6.212 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccccc1C#N 408931486 MFOBWCOVOXOQFV-STBIYBPSSA-N 461.949 5.386 30 40 JKEB COCCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccccc1 408953429 PMWIACFQXZSVQW-IUUVDYQKSA-N 486.185 5.055 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)cc(Cl)c1O 409032641 CRJRFDGYRRTLSS-UHFFFAOYSA-N 492.399 5.469 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S/C1=N/c1ccc(Cl)cc1 409086429 DRWNPUYXZJPLRK-AGPVAQGYSA-N 490.934 7.633 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409107980 USPKJZBMDPMNBJ-BGTPXQLESA-N 485.609 6.113 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(C(C)C)cc1 409172087 HBBAJBLDJHPPMZ-AFUMVMLFSA-N 455.583 6.326 30 40 JKEB CCCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Br 409200190 GXPDPZNXDAVDIH-MFKUBSTISA-N 489.207 7.543 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 409203631 ZNTKBRAEZLRMQS-LUOAPIJWSA-N 469.246 7.772 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OS(=O)(=O)c1ccccc1 409213785 UPFRJENWUMPOPJ-AFUMVMLFSA-N 464.370 6.219 30 40 JKEB O=C(COc1ccc2ccccc2c1/C=N/c1ccc(Oc2ccccc2)cc1)Nc1ccccc1 409215615 CIQWEKQCTNVQMO-RUMWWMSVSA-N 472.544 7.400 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409242256 WKDKTLYHJANCOH-CIAFOILYSA-N 492.424 6.756 30 40 JKEB C#CCn1c(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409289849 PMOKMBHTYVTUEX-UHFFFAOYSA-N 475.390 5.235 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(OC)c1 409294337 OKIOPKYJGJQPDY-OAHLLOKOSA-N 472.383 5.180 30 40 JKEB COc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)cc1 409295502 RAEPTMJXXQJJKM-UHFFFAOYSA-N 488.547 6.108 30 40 JKEB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)c1 409344904 JXHIEFTUGPKRCB-WSDLNYQXSA-N 457.511 5.110 30 40 JKEB O=C(O)c1cccc(COc2ccccc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531385835 YXHVXFZYTXEOBT-UXHLAJHPSA-N 475.504 5.223 30 40 JKEB CC1=C(c2ccc(N/N=C3\SC(=N)N=C3c3ccccc3)cc2)C(=O)[C@H](c2ccccc2)[C@@H]1C 1554503563 NYWUJGBYBDLRRZ-RWFADUDDSA-N 464.594 6.359 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1 647889 MKWKFDDFYPNYIZ-MUUNZHRXSA-N 489.612 5.730 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(I)o1 712194 NELXDCDMNRFPRC-QFIPXVFZSA-N 469.322 6.347 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccccc1Br 992057 WRSHVMKBMGUZPV-NWIBBQCFSA-N 472.408 5.212 30 40 JKEB Cc1coc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)n1 1125857 YLFDFLSUQXOFSR-UHFFFAOYSA-N 452.845 5.320 30 40 JKEB aggregator Cc1ccc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)o2)cc1Cl 3206126 FXXMFDIQNSYVEH-UHFFFAOYSA-N 464.989 7.309 30 40 JKEB CCOC(=O)C1=C(C)N(c2ccccc2)C(SCc2ccc(C#N)cc2)=N[C@@H]1c1ccccc1 3278377 JXMQCLDPHPWCKF-AREMUKBSSA-N 467.594 6.246 30 40 JKEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 8415298 XITUULZIJCJTJI-NRFANRHFSA-N 473.317 5.334 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OCc1ccccc1Cl 8722176 JBIDWFNTHJFRCY-UHFFFAOYSA-N 458.941 6.509 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3F)C2)[C@@H]1c1ccccc1 8737920 MDGRJMPMLUDARI-SLQAJWMNSA-N 484.527 5.591 30 40 JKEB C=CCn1c(SCc2nc3c(c(=O)[nH]2)C2(CCCCC2)Cc2ccccc2-3)nc2ccccc2c1=O 8739486 MQQZFYSKTHCWSO-UHFFFAOYSA-N 496.636 5.383 30 40 JKEB biogenic COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9270832 QAKYTHKGRIMYAJ-LJQANCHMSA-N 466.515 5.288 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 9275319 PSYKJRZYZGYDDF-SANMLTNESA-N 470.569 5.772 30 40 JKEB C=CCN1C(=O)[C@@]2(Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c2ccccc21 9309957 AQCCSAAHTUIMHO-OZXSUGGESA-N 486.369 5.378 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccnc3)cc2)c1 9460934 CQHPUFQAHCGOAJ-HHHXNRCGSA-N 491.547 5.143 30 40 JKEB C=CCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nnc1C1CCCCC1 9509426 ABUNELRVGABHPR-UHFFFAOYSA-N 467.664 5.750 30 40 JKEB C=CCn1c(C)nnc1SCC(=O)N(c1cccc(C)c1)c1nc(-c2ccc(C)cc2)cs1 9794877 UCOJXPQVRWGNCE-UHFFFAOYSA-N 475.643 5.970 30 40 JKEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 9812845 QQYNNZVECQEPRL-UHFFFAOYSA-N 465.991 5.311 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2Cl)cc1 12193635 GIACJOKDAGNEKI-ZCYQVOJMSA-N 495.804 6.910 30 40 JKEB Cc1nc(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)[nH]c1Cc1ccccc1 12372029 JHIZXVPVOZRGGK-UHFFFAOYSA-N 455.587 5.139 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 12659498 YEKUREUPHOHRBM-NQXGGYSKSA-N 469.710 7.559 30 40 JKEB biogenic CC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(C)cc2)cc1 13285669 XUTWQZFTMCLEGJ-SCMILFJUSA-N 471.607 6.376 30 40 JKEB C[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)c(N)c3cc2C1 13574762 ZSTJSBKNAZTHLE-SLZMIMFISA-N 473.623 6.213 30 40 JKEB O=c1oc2ccc(Br)cc2cc1-c1cnc(N/N=C/c2ccccc2Cl)s1 13898672 CLLHZDHJDIZHFP-NUGSKGIGSA-N 460.740 5.778 30 40 JKEB Cc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)ccc1-c1cc2ccccc2oc1=O 16283215 BFFMEXRSYTVWFK-BRJLIKDPSA-N 479.286 5.895 30 40 JKEB Fc1c(F)c(F)c(N/N=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)c(F)c1F 16449055 GZMDGGDPLHTOEG-YLKCYHHESA-N 461.217 6.714 30 40 JKEB COc1cc(/C(O)=N/c2c(NCc3ccccc3)c3ccccc3oc2=O)cc(OC)c1OC 20228273 XULZXVCOSREQLV-UHFFFAOYSA-N 460.486 5.067 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1cccc(C(=O)O)c1 33403713 MEULOKGRIWYBKE-KSUKIFKWSA-N 483.549 5.459 30 40 JKEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 33916355 MURVJQSDIIPTEC-GTTGMRKWSA-N 479.661 6.721 30 40 JKEB biogenic CC(C)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4c(F)cccc4Cl)cc3s2)cc1 59459196 IAZLTFMTZJRYMF-XODNFHPESA-N 498.048 7.694 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 59502372 GMLYZMIOKMAWNC-SRZZPIQSSA-N 489.811 7.117 30 40 JKEB CCC(C)(C)C[C@@H](C)CCSc1nc2c(c(-c3cccs3)c1C#N)CC/C2=C\c1cccs1 84721043 BUYHYBZAVQBVSU-YTVAGWOFSA-N 492.779 9.175 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 100175896 XPNKTTYHSSITRS-BPXSQCADSA-N 499.394 5.502 30 40 JKEB CCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1 100543839 DKLWDGOSLSUZRQ-IMVLJIQESA-N 480.675 5.524 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(C)o3)cc2)c1 102695416 GYISIHUXIQBZSZ-CJJGVWJISA-N 483.520 5.690 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc(OC)c3)sc2c1 102720160 QWMUHJUXWCWBDL-MRJHHRETSA-N 460.511 5.087 30 40 JKEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCc1ccccc1 143788894 DSDZLIUTVPNNPW-UQQQWYQISA-N 468.578 5.163 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1c(OCc2ccc(F)cc2)ccc2ccccc12 408527457 AOJATBAQWXTGJR-MYYYXRDXSA-N 488.971 7.103 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)c1 408593359 PJOUWWANKRGDBA-WYMPLXKRSA-N 459.271 5.626 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Br)ccc2OCc2cccc(F)c2)c1 408596413 YXNVKALQYMIUIL-WYMPLXKRSA-N 459.271 5.626 30 40 JKEB Cc1cc2c(cc1C)CN(c1ccc(C(=O)/C=C/c3c4ccccc4cc4ccccc34)cc1)C2 408731332 JURKWURQIRZZNM-FOCLMDBBSA-N 453.585 8.026 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc1Br 408740068 CUNIHUPGWAUQPP-NVNXTCNLSA-N 468.170 5.112 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)o1 408798879 XBOVAODKWVBZLT-VNSYZNKPSA-N 463.471 5.095 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(Cl)c1OCc1ccc(Cl)cc1 408808826 FSCXQUQFDDZQRD-XODNFHPESA-N 471.409 7.144 30 40 JKEB C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 408821358 GNYHCSUIJFNSKI-XQNSMLJCSA-N 488.927 5.150 30 40 JKEB Cc1cccc(Cn2cc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)c3ccccc32)c1 408886438 HKTZGAMAXYBLJY-UHFFFAOYSA-N 492.663 6.971 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OCC 408899919 WKVIYAVEJGJYTO-UHFFFAOYSA-N 474.395 5.290 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C)cc1 408911591 KGFDVKRXDXUJEV-AGPWXHRDSA-N 470.638 7.287 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C2=C1CCCC2=O 408920755 LDXRUAXMIMTHKA-UHFFFAOYSA-N 492.015 6.361 30 40 JKEB COc1ccc(/C=N/c2oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2C#N)cc1OC 408976806 SIWJGXIVHZPLGM-KEIPNQJHSA-N 484.555 7.920 30 40 JKEB O=C1/C(=C/c2ccc(Sc3ccccn3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 408992299 RLUWDCRHMDXZHM-XACXCUCSSA-N 455.564 6.634 30 40 JKEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1O[C@H](C)CC 409039059 QGSJRQQKPUCAKO-IBAWRCRBSA-N 483.222 5.739 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1cccc2ccccc12 409069990 KFTHDVSIPRONGR-RDRPBHBLSA-N 452.510 6.815 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc(OC)c1O 409081384 NWVWRFVQJWZYPQ-AEZDUTDLSA-N 496.629 5.896 30 40 JKEB C#CCOc1c(Cl)cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC 409086604 RFBNZFBLIOYUSJ-MUXKCCDJSA-N 482.989 5.575 30 40 JKEB COc1cc(C[C@H]2SC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 409162438 VIGHYIZFDNYZST-XMMPIXPASA-N 458.539 5.265 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)c1C 409203624 ZKXJAJVHSRFINX-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409210389 JGLZJMCAJPKEFA-IPBVOBEMSA-N 499.272 7.780 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)S/C1=N/c1ccc(OC)cc1 409247460 HLVFZFFIAGRUCJ-JMCHZZBBSA-N 474.630 5.793 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc2c(c1)OCCO2 409283572 QZNZUKKDZZCGAG-UHFFFAOYSA-N 457.873 5.117 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)c3ccccc23)cc1C(C)C 409300530 ZMUZMUDPERXRLN-UHFFFAOYSA-N 491.591 6.548 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 409357149 JIHFJLLVDDTPAZ-UHFFFAOYSA-N 455.901 5.370 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409357260 POSGWBDUJMVDRJ-HSZRJFAPSA-N 495.624 5.078 30 40 JKEB CC(C)n1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531216022 UNXFAGVPKVRMJN-ZMFRSBBQSA-N 465.395 5.874 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(Cl)c2C)o1 1531296633 NVOBWIJDJPGQGM-HWDKICEFSA-N 498.808 6.777 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531385230 SZGOCKSGULQQEW-KEIPNQJHSA-N 495.582 6.986 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 647834 JLSXIJFQNGJGJR-XMMPIXPASA-N 472.006 5.820 30 40 JKEB COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC 1440485 SNRUBGGWYUCTPL-WWOZWPLTSA-N 492.575 6.328 30 40 JKEB C=CCSc1nc2c(c(=O)n1Cc1ccccc1)[C@](C)(C1CCCCC1)Cc1ccccc1-2 1788534 DHKHUOLIHHJKOX-LJAQVGFWSA-N 456.655 6.631 30 40 JKEB COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1c(Cl)ccc(Cl)c1Cl 1915905 WIEDINLSRCQTHM-GZIVZEMBSA-N 457.770 5.679 30 40 JKEB CCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC 2129000 CSVZSMFHQJLUNU-WYJAOCDSSA-N 462.634 5.990 30 40 JKEB biogenic COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O 2406504 ATKHDKGXHKEXOG-IWIPYMOSSA-N 458.510 5.837 30 40 JKEB COc1ccc(CC(C#N)(Cc2ccc(OC)c(F)c2)C(=O)Nc2ccc(F)cc2F)cc1F 3362058 NXJZYFJOEHQMGC-UHFFFAOYSA-N 472.438 5.194 30 40 JKEB Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/C(Br)=C/c1ccccc1 3373942 CDBJDCXPJGIOAM-XVSKSGLCSA-N 454.180 5.811 30 40 JKEB N#Cc1ccc(/C(Cl)=C\c2cccc(/C=C(/Cl)c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 3844962 WXQHVDCMFLSUSK-VGENTYGXSA-N 491.290 6.720 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)Cc2ccccc2)cc1 6015218 HPHNXQQZITZODJ-MHZLTWQESA-N 489.571 5.772 30 40 JKEB O=C1N/C(=N\c2ccccc2C(F)(F)F)S/C1=C1\C(=O)N(Cc2ccccc2)c2ccccc21 8398308 XEMDDQBBWIHSBL-MRCUWXFGSA-N 479.483 5.514 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1ccccc1Cl 8781754 ILWRXNGYVVPOLZ-UHFFFAOYSA-N 487.990 7.648 30 40 JKEB Cc1c(/C=N/NCc2ccccc2Cl)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 8811574 ZTKPEFAVQWXQSK-IPPBACCNSA-N 456.804 7.082 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)o2)c1 8996628 ZSNMPRPBVDIQJR-NRFANRHFSA-N 460.511 5.298 30 40 JKEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 9273078 VCJQTIIUNUCATN-UHFFFAOYSA-N 491.878 5.752 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 9362787 KXLMRPZLHOLVQL-FQEVSTJZSA-N 457.835 6.142 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 9375221 JXAAXQIFDARDGC-OYLFLEFRSA-N 494.374 6.095 30 40 JKEB C=CCN(C(=O)COC(=O)c1cccc(OCc2cscn2)c1)c1nc(-c2ccccc2)cs1 9389175 GHCRDDPIJGVWDQ-UHFFFAOYSA-N 491.594 5.222 30 40 JKEB COc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2ccccc2)cc1Cl 9665110 GRZUUVXDKMSKFO-UHFFFAOYSA-N 475.961 5.199 30 40 JKEB CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC 9788860 FIFSOKZITGGIDT-OAHLLOKOSA-N 481.647 5.295 30 40 JKEB Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OCC#N)cc2)cc1 9891785 JUEFFEDFEAMICR-GDLZYMKVSA-N 459.549 6.263 30 40 JKEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccc(OC(F)F)cc3OC(F)F)c12 12682919 CXPARYQUWAIHKP-PKNBQFBNSA-N 473.426 5.882 30 40 JKEB C=CCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)nnc1-c1ccc(Br)cc1 12772160 SPNQTJLJFUWNFV-QFBILLFUSA-N 475.456 5.167 30 40 JKEB Cc1cccc(NC(=S)N2C[C@@H](c3ccc([N+](=O)[O-])cc3)S/C2=N\c2ccccc2C)c1 13134540 ZROXESLPBQYODJ-NCEYNEKKSA-N 462.600 6.386 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 13286161 FYBWGBSSUACVGO-SWVCMMSFSA-N 464.352 5.137 30 40 JKEB CN1CCc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)c(-c3cccs3)c2C1 13739175 XEUWTQYHIYTKDA-UHFFFAOYSA-N 477.640 5.010 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC(=O)c2ccc(F)cc2)cc1 13880293 WMGYJTIFRWSGTM-UHFFFAOYSA-N 488.555 6.445 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(Sc2ccc(Cl)cc2)s1 14008635 RIMBHAOFZJHIQG-YVLHZVERSA-N 497.881 7.751 30 40 JKEB N#Cc1ccccc1CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 14359779 BARGHYFSGQHBJA-UHFFFAOYSA-N 495.866 5.534 30 40 JKEB COc1ccccc1/C=N\Nc1nc(-c2ccc(Cl)cc2)c(NC(=O)c2ccco2)s1 31829218 REGSWINHFAJTLR-CFRMEGHHSA-N 452.923 5.763 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)o1 58826737 YJFPWCJONMKBRN-MBTHVWNTSA-N 489.553 6.377 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(OC)c1OCc1ccccc1 59105782 RZPTUNJCJBXTLG-LFVJCYFKSA-N 474.557 6.033 30 40 JKEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 59444859 JSEWIIMBLKXBOB-DEDYPNTBSA-N 454.309 6.131 30 40 JKEB CCCCCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 70687281 IDQYKQGWGRJXIJ-NDEPHWFRSA-N 472.589 5.108 30 40 JKEB biogenic COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N\c3ccc(C)cc3)c3ccccc32)cc1 100066266 VGBMPRHWWXXRDV-ZANVMTKOSA-N 498.582 5.957 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(Cl)cc1Cl 100355172 FVSZVSBJUQBWPK-VFCFBJKWSA-N 472.570 8.273 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(N(CC)CC)cc1 100356850 CHQDFSAVLNANTL-JVCXMKTPSA-N 474.803 7.812 30 40 JKEB CCCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12 100821862 LIVBQOMIENMBJZ-UHFFFAOYSA-N 488.562 5.968 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc1 100842210 QIZPRGVPBIFXGP-MOHJPFBDSA-N 453.673 7.449 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C(C)=O)c3)N(C3CCCCC3)C2=O)Sc2ccccc21 101613943 NVZFPYJVYFXLDP-SCMILFJUSA-N 477.655 6.586 30 40 JKEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1 102600141 SHSAUIYMECMOII-MRJHHRETSA-N 498.760 5.737 30 40 JKEB CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1ccc(C#N)cc1 102680106 YGZRZBSAELFSMW-KMRXNPHXSA-N 451.501 6.267 30 40 JKEB Cc1nn(-c2ccccc2)c(O)c1C(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F 104287388 VMMPWJUZMHCHIE-UHFFFAOYSA-N 483.334 6.337 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3n2C)ccc1OCc1ccc(Br)cc1 408647326 BQSCAGNRBXIGMY-AFUMVMLFSA-N 465.351 5.369 30 40 JKEB Cc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)cc1 408722496 UUOLJEWTBDQMPE-DWSOQSMHSA-N 496.610 6.565 30 40 JKEB COc1ccc2ccccc2c1/C=N/c1sc2c(c1C(=O)NCc1ccccc1)CCCC2 408773346 UXTVILQWRZGYBL-UXHLAJHPSA-N 454.595 6.469 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1-c1cccnc1 408783651 PPNDRWWCWQVPSF-ODLFYWEKSA-N 453.365 5.143 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408815611 IFDJMFUWJRZSJF-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB CCOc1cc(/C=N/Nc2ccc3ccccc3n2)c(Br)cc1OCc1ccccc1 408859463 ULNOHKHOENFYOO-JVWAILMASA-N 476.374 6.421 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc1Cl 408932831 ZTMDXSOWDNIRHM-MQPDMMFLSA-N 459.011 6.158 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc([N+](=O)[O-])ccc4OC)c3C)S2)cc1 408953964 RATDBQVNFFYABL-YDZHTSKRSA-N 492.557 5.301 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(Br)c3)S2)cc1 408964886 IGIDMUQFGOHDQE-LPYMAVHISA-N 497.389 6.367 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(F)cc4)N(CC)C3=O)c2C)c1 408967460 RTCPOFGFTYLJST-NWEZUEQQSA-N 491.588 6.034 30 40 JKEB Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1-c1ccc2ncccc2c1 408968276 XTFVVXZUHJFGIB-QFEZKATASA-N 451.311 5.998 30 40 JKEB O=C1/C(=C\c2ccc(Br)s2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 408978601 AASXJGFQUCRDAE-BBWXTVSKSA-N 469.429 6.183 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OCC 409056928 FKGUJZKLUKZHAK-UYRXBGFRSA-N 490.375 5.662 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl 409081893 IGTOKLMNWJNQNM-JCYYTGCGSA-N 479.388 6.814 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cc4c(cc3Cl)OCO4)c2C(=O)Nc2ccccc2)C1 409088113 DFJDROLTUIXKET-AEZDUTDLSA-N 495.044 7.284 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OCC)c1OCc1cccc2ccccc12 409121376 ZHGQOPQNSLHNNE-UHFFFAOYSA-N 472.028 8.120 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)c2C#N)C1 409214115 VWVCDPDXISKZAR-DJLXCBRGSA-N 469.629 7.663 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c1 409217313 OYGXGVVGYXNPOA-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB CCOc1cc(OCC)c(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 409240228 RYJXMMBJXHOSPC-VXLYETTFSA-N 495.826 6.100 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(OC)c1C 409273982 BBIGEVALVNMQCO-UHFFFAOYSA-N 469.497 5.026 30 40 JKEB CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(Cl)c1OCc1ccc(Cl)cc1 409346784 NZVORNRWFUKPNF-AFPJDJCSSA-N 455.388 5.165 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409357697 CXIBIVKSIRVMEJ-UHFFFAOYSA-N 473.067 5.899 30 40 JKEB COc1cc(OC)c(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1Br 409383417 USQNFFDERDTKEO-BRJLIKDPSA-N 467.275 6.202 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CSc1ncnc2[nH]cnc12 685939951 RPLOHIUBYIHFNL-RUGWZVOGSA-N 464.635 5.162 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cccc(C(F)(F)F)c2)o1 843759 PLLZWABRCNFDFJ-UHFFFAOYSA-N 484.514 7.366 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2nnc(N)s2)cc1 1092811 WNVSGNCVYVTDSX-DEOSSOPVSA-N 452.583 6.250 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 1467609 WPIUQVLTTCYONZ-AREMUKBSSA-N 470.569 5.691 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cccc([N+](=O)[O-])c3O)C(=O)N2c2ccc(C)c(C)c2)cc1C 2083901 OGCHPLJDEGKDKK-SOYCWMIESA-N 473.554 6.343 30 40 JKEB CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 2188616 SWHOZHOGHQXDAN-FQEVSTJZSA-N 490.909 5.703 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nnc1-c1ccc(C(C)(C)C)cc1 2452073 FUIQSNQPUSHXPH-UHFFFAOYSA-N 462.663 6.502 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1ccc(Cl)cc1 3064002 MFUPBQNBASNORU-QOMWVZHYSA-N 459.716 5.755 30 40 JKEB Oc1c(Br)cc(/C=N/N=C(c2ccccc2)c2ccccc2)cc1Br 3243908 FVSJKSHGEUFZBR-YDZHTSKRSA-N 458.153 5.789 30 40 JKEB Cc1ccc(C)c(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccccc2Cl)c1 3254509 PGIKCJXUGGPYDC-SQVRLAAPSA-N 496.007 6.256 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1 8744086 YBXAXCGZNKKNSD-OAQYLSRUSA-N 476.579 5.712 30 40 JKEB Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@H](C#N)C(=O)OC3CCCCC3)CC2)c1C 8980308 XMUBVLUNICWCBP-QHCPKHFHSA-N 483.616 5.056 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2cccc(F)c2)cc1 9086513 DZVOUJLBMPENSE-NGOKVRLYSA-N 456.517 5.755 30 40 JKEB C/C(=N/OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@@H]3c1ccccc1)c1ccc(C)cc1 9216386 DBHFNUSCVQDIRI-PNZDGZDRSA-N 477.524 5.365 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 9264552 QDKPNRBUPFORAV-JVWAILMASA-N 476.605 6.324 30 40 JKEB Cc1ccnc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)n1 9483700 KSMKJGIKSBKKFX-DEOSSOPVSA-N 490.654 5.782 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)c1 11691974 DHUMHOFSQOQEJV-IPPBACCNSA-N 468.948 5.571 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccs2)c1 15920312 SEJPAJIAUBFHGQ-DEOSSOPVSA-N 488.565 5.068 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)ccc1OC 16688814 POFWXWSMISCUMF-NKXCCORXSA-N 458.583 6.519 30 40 JKEB O/N=C(C(=N\O)\c1ccccc1OCc1ccccc1)/c1ccccc1OCc1ccccc1 17185347 ZUIVXNNHMTVQMC-JOKXDOCYSA-N 452.510 5.901 30 40 JKEB Clc1c(Cl)c(/C=N\Nc2ccccc2)c(Cl)c(Cl)c1/C=N\Nc1ccccc1 17418400 WEONFQPMSITWDF-RSKRUZOQSA-N 452.172 7.192 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC 19798247 KXJXIBGCYRNHSK-KMRXNPHXSA-N 487.596 5.551 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1 19892287 VRSQPJPADYNZPN-XFZFQEMNSA-N 489.612 5.716 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCc1ccccc1F 21722770 LCYYIYBARRYQBY-AREMUKBSSA-N 461.562 5.184 30 40 JKEB CC(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2c[nH]c3ccccc23)cc1 22708461 YBGBTFPTDMUZRI-IIMAJNMQSA-N 472.592 7.057 30 40 JKEB N#Cc1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CCN(Cc1ccccc1)C2 23153775 JWSYDOZRDSPVST-UHFFFAOYSA-N 491.572 5.690 30 40 JKEB CC(C)(O)C#Cc1cc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c2oc(C(C)(C)O)cc2c1 23279000 UMSABTCSUOBXPT-UHFFFAOYSA-N 465.549 5.606 30 40 JKEB N#CCCN(Cc1cccnc1)Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2F)c1=S 25227762 MGJRREALTAYGRY-UHFFFAOYSA-N 462.529 5.117 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1 33857979 QNRWIFWFNATNGA-BBQFQXQASA-N 498.648 7.211 30 40 JKEB CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(N3CCNCC3)cc2)cc1 59663625 GBEKTENRFXPXFW-UHFFFAOYSA-N 466.666 6.615 30 40 JKEB COc1ccc(/N=C(\O)c2c(/N=C(\O)CNCC(C)C)sc3c2CC[C@H](C(C)(C)C)C3)cc1 82108704 QVCUEXXCOIFOFB-KRWDZBQOSA-N 471.667 6.378 30 40 JKEB CCCCCCCCCCN(CCCCCCCCCC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 95696910 OWJGHLVGLXKKNT-UHFFFAOYSA-N 491.828 9.769 30 40 JKEB CN(C)c1ccc(/C=C2\CCCC3=C2OC(c2ccccc2)=CC3=C2C(=O)c3ccccc3C2=O)cc1 96305808 KCJXPJKNTZATEG-FCDQGJHFSA-N 485.583 7.021 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccnc3)C2=O)cc1 97971149 ITJDABDOSJZTNE-LTGZKZEYSA-N 469.632 5.367 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)C1=O 100775926 IBZUBYVNHSFRNS-CFRMEGHHSA-N 495.406 6.587 30 40 JKEB CCCCc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 100822450 CHLWBEYRRDCNHM-OLFWJLLRSA-N 462.546 5.539 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(OCC)cc4)c3C)C(=O)N=C2S1 101094791 ONASKSQDNVYZLG-YAXAZWRVSA-N 491.661 6.473 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccs3)cc2)c1 102693239 FVZSUEZVLBSEJQ-IUKMQXEJSA-N 490.625 5.009 30 40 JKEB O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 102876980 BTQAHSXTOZOYNH-NHFXJNLRSA-N 452.279 5.215 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102929219 VZPPQYFQXZVONH-QKJBWNOYSA-N 498.604 6.247 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(Cc4ccccc4)n3)c2C#N)C1 408580593 CVVHUGYIRDRKAL-QGZVFWFLSA-N 479.675 5.601 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 408588952 CKPGQTFVYWOGLN-LGJNPRDNSA-N 455.739 6.104 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4)c(OC)c3)S2)cc1 408759621 IBTANLNKLUVYIG-HAHDFKILSA-N 479.001 6.382 30 40 JKEB CCCCc1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 408772696 QMGGJKAAEOIDCX-PCLIKHOPSA-N 456.371 6.792 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408792603 LJMRANQMWLZRKD-OAQYLSRUSA-N 476.872 5.250 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12 408814102 PZXLBAYPXDOQCE-UCQKPKSFSA-N 454.511 5.489 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc13)C1=C(CCCC1=O)N2 408897328 MOWXBRORRADXQI-UHFFFAOYSA-N 491.418 6.697 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(C)C 408906987 FQVMPFJQXPOEEH-GIEPNVOJSA-N 472.610 6.534 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C(=O)N2C(C)C)cc1 408912126 LXBTVWKFPFJLGR-WRIATZMJSA-N 461.543 6.484 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)oc(-c2ccccc2)c1-c1ccccc1 408919118 SWDRYYUMGLYXNK-FABQOPTDSA-N 482.461 8.515 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)S/C1=N/c1ccccc1 408929444 ZMOWFCJDEYCLGJ-XKWKWDCESA-N 499.611 6.469 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cl 409055506 JAJLRPRPYJKPRS-UHFFFAOYSA-N 473.396 6.406 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 409089561 JBOMNIVJLXKFPL-BXZFMNKHSA-N 497.019 7.728 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1F 409093697 BDSHZDLVDWAKAW-ORBVJSQLSA-N 453.823 5.927 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Oc2ccccc2)c(F)cc1OC 409276556 STGPREIFUXKXBF-UHFFFAOYSA-N 496.336 5.544 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409286507 QEHIXUYRPWHBCM-UHFFFAOYSA-N 464.491 5.811 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2O[C@@H](C)CC)cc1C(C)C 409303249 HPRAAIFGCDJQOT-QFIPXVFZSA-N 497.639 6.954 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1cccc2ccccc12 409304032 JBGYPTMVZAINEA-UHFFFAOYSA-N 474.608 6.887 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(C)(C)C 409304168 QHFRNUOFJHRUII-UHFFFAOYSA-N 486.410 5.427 30 40 JKEB CC[C@H](C)n1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409308444 YLCPOBWBSGMGNM-SFHVURJKSA-N 494.982 7.271 30 40 JKEB CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409311410 ZQURFGXVVFYGJD-UHFFFAOYSA-N 499.365 5.396 30 40 JKEB CCOc1ccc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc1OC 409342362 BOGJIJLPHXWCPY-FDAWAROLSA-N 450.538 7.260 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Cl)c1OCc1cccc(F)c1 409369468 BXODNJIYGOZRIF-VYYCAZPPSA-N 456.901 5.446 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)oc(-c2ccco2)c1-c1ccco1 409383386 XEMZBGZAOSWQSQ-KPGMTVGESA-N 491.934 8.078 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccccc1I)c1c(ccc3ncccc13)N2 1078204 KAUQWZKYRUUTHE-NRFANRHFSA-N 452.295 5.404 30 40 JKEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 4091891 DMVBKZOFEZQCEQ-UHFFFAOYSA-N 458.517 6.007 30 40 JKEB CN1/C(=C2/S/C(=N\CCc3ccccc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 4108302 RYRANLZICRYPON-SMTACHQSSA-N 484.090 6.558 30 40 JKEB O=C(N=C(c1ccccc1)c1ccccc1)c1cccc(C(=O)N=C(c2ccccc2)c2ccccc2)c1 4803768 ONRKMZCYIQURSN-UHFFFAOYSA-N 492.578 7.042 30 40 JKEB C=CCN1C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N\N=C/c1ccc(-c2ccccc2)o1 6142072 BVGMTTDKMOZAOS-MSHVOYCUSA-N 484.408 6.316 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1C 8818462 MBTHZQLZAGNACD-IBBHUPRXSA-N 473.540 5.399 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1 8973690 WEIJMRNTKMTQSZ-QHCPKHFHSA-N 470.550 5.786 30 40 JKEB COc1cc(Cl)cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O 9310378 NRLWJVSYHPBJLG-AFUMVMLFSA-N 461.913 5.172 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 9374889 XZOFKDHJBMIYSW-HSZRJFAPSA-N 456.454 5.460 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 9425057 BQCWLRFOZXFAGM-GOSISDBHSA-N 463.704 5.726 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(Cl)cc1 9846377 VXMVGHSECUTJAV-XOFWUJAUSA-N 463.990 5.543 30 40 JKEB C=CCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc(C)c(C)c2c1=O 12538228 CATVEUIDKRCDMK-DEOSSOPVSA-N 485.634 6.458 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2Br)ccc1OC(=O)c1ccc(F)cc1 12555282 XQYXPXJUSQBHPQ-WYMPLXKRSA-N 473.254 5.475 30 40 JKEB C=CCC1(Sc2ccccn2)Sc2ccc3ccccc3c2-c2c(ccc3ccccc23)S1 13002307 UMQNVHSACBSHET-UHFFFAOYSA-N 479.695 9.275 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 13845543 RWPSFIBLNAPABF-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc4cc(OC)ccc4c3)cc2[N+](=O)[O-])cc1 15979666 XODKJRGEQYJGJV-QLKAYGNNSA-N 455.466 6.454 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl 16733392 YLBMJHZZJBWRPY-HSZRJFAPSA-N 471.981 5.441 30 40 JKEB CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 16789108 QFXJFULOKHUWOS-UHFFFAOYSA-N 468.626 6.794 30 40 JKEB CCN(CC)c1ccc(/N=C2\C=C(C(=O)Nc3ccccc3OC)C(=O)c3ccccc32)c(C)c1 17821489 KUSVLCQRVDZVME-URGPHPNLSA-N 467.569 5.732 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)Nc2cccc(Cl)c2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18096727 FHAXCFWSUDVFPR-UHFFFAOYSA-N 496.402 5.714 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1Br 18193262 ZZBHSRGJAWBSHY-JFLMPSFJSA-N 457.331 5.894 30 40 JKEB Fc1ccc(Br)cc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 19807820 DITPDGOIJKKCJS-JVWAILMASA-N 450.355 5.310 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)S2)cc1 32116831 KBJHDTGJNUJNEF-FYJGNVAPSA-N 497.985 6.300 30 40 JKEB CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)CCCCCCCC 33354683 YEAYAVKCYNIMCS-UHFFFAOYSA-N 459.781 7.359 30 40 JKEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccccc1C(F)(F)F 34690434 GZDQGSIJJZFCMA-VTNSRFBWSA-N 486.497 6.372 30 40 JKEB CC(C)NC(=O)O/N=C1\CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 38802155 YXEKBLFIQYTWRW-AAHUKWMTSA-N 473.658 5.943 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc4ccccc34)c2-c2ccccc2)cc1 59427612 QBCUCQXFCMRPFA-PPFNPFNJSA-N 493.566 8.623 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 97969094 OQQRKUMOXXEBIW-SANMLTNESA-N 487.600 5.462 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)cc1OCC 101014712 QQAGGTAUBHSBKF-CIPTZOQDSA-N 493.691 6.135 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CCC)C(=O)O)C2=O)cc1OC 101014938 FGTYSBPZOWEEFI-XVLPRMFPSA-N 493.691 6.278 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(F)cc1 102706970 PTRUXWWOGFVZKI-CZNAVJSXSA-N 489.543 5.171 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102857941 FWGWPZZCORAQPU-NHFXJNLRSA-N 478.551 5.001 30 40 JKEB Cn1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c2ccccc21 253402081 GAIFSJKTWFGLGC-MMXTWKRJSA-N 475.422 5.653 30 40 JKEB COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 253497807 CCKNOAYOJLVIGT-VMJSIRRXSA-N 474.588 6.263 30 40 JKEB C[C@H]1CCc2cc(F)cc3c(O)c(CC4=C(O)c5cc(F)cc6c5[C@H](C4=O)[C@H](C)CC6)c(=O)n1c23 299738307 SWWBTISMTYDEKX-GPAUDHNESA-N 477.507 5.253 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccc(Cl)cc1 408595935 XWBSKXZXGORTPB-UVHMKAGCSA-N 485.765 6.112 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc1Cl 408819760 RSQDARWFTWAVJE-GRSHGNNSSA-N 473.337 6.152 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cccc(OCC(=O)O)c2)S/C1=N\c1ccccc1 408875574 KENFXLAVJSOKQX-JVIBPXAZSA-N 450.560 5.333 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)S2)cc1 408881909 PALFYSDTCCVQGS-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2c(OC)ccc3ccccc23)C(=O)N1C1CCCCC1 408913284 PUKCMAFZLHCCMA-AGPWXHRDSA-N 470.638 7.348 30 40 JKEB CCOC(=O)COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 408924392 IGPVUODQQBAVLI-RHANQZHGSA-N 476.598 5.249 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1Br 408935998 FKKKGSVYYWWKED-RCUHJWHVSA-N 483.409 7.038 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(C(=O)O)c2)C2=C1CCCC2=O 409055831 JUQDZVZSDNKBKB-UHFFFAOYSA-N 457.526 5.007 30 40 JKEB CCOc1cc(OCC)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409070024 ZEVZEZPAVXJYCF-AUEPDCJTSA-N 476.249 5.620 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)cc2)S/C1=N/c1ccc(Cl)cc1 409085151 WPQHGEAROFLGMZ-QJYUKRAPSA-N 458.967 5.296 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc(Br)c(Br)o1 409106261 MZOJXKBPXCTPEC-BLLMUTORSA-N 457.000 5.178 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OCC)c1OCc1ccc(F)cc1 409113752 FISXBOAGNPLBLG-UHFFFAOYSA-N 483.583 7.936 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(OCC)c2)cc1 409209761 HVUNYFBBHGVCBU-JFLMPSFJSA-N 472.354 6.715 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cccn2-c2cccc(Br)c2)S1 409251049 SSGWTMPOCIWDBE-XDHOZWIPSA-N 472.795 6.093 30 40 JKEB CC(C)(C)COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409275356 ITUIGBNJLLRNTE-UHFFFAOYSA-N 470.411 5.764 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409276135 OBEAFNQVBDYXNN-UHFFFAOYSA-N 479.458 5.538 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OCC 409328607 YPXRSLNRQZBYLV-HZHRSRAPSA-N 480.586 5.449 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409341191 DJCYRXWXZSAUPZ-RUZDIDTESA-N 499.640 5.475 30 40 JKEB O=C1C(=Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)C(=O)c2ccccc21 409390212 CADSCILYMAZPMK-UHFFFAOYSA-N 498.170 6.253 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1cccc(F)c1 409402974 JZPQUSCWRVQECH-UHFFFAOYSA-N 479.511 5.672 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c2ccccc2cc2ccccc12 1531258584 IYFPYTSESZEVOF-STBIYBPSSA-N 484.397 6.690 30 40 JKEB C=CCn1c(C)c(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531275241 KIEKDTOPYMXMRN-JVWAILMASA-N 477.406 5.833 30 40 JKEB CC[C@H](C)Oc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531297554 HAUIVHLZZSNVLQ-NUTJXVTOSA-N 486.410 5.741 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384402 GHALBDXWQQSMBH-HNSNBQBZSA-N 479.543 5.820 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 1414742 JRVFUFHPSREZGX-XMMPIXPASA-N 458.464 5.267 30 40 JKEB C=C(C)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 1770290 BEBDXFZSAWFOMT-UHFFFAOYSA-N 498.652 5.982 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 2073994 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N#CC1(C#N)[C@H](c2ccccc2)C[C@](O)(C(F)(F)F)[C@@H](C(=O)C(F)(F)F)[C@@H]1c1ccccc1 16948694 OFYBRSREMVRCFU-LXGFNABISA-N 466.381 5.032 30 40 JKEB Cc1cccc(C(=O)N[C@@H](Oc2ccc(/C=N/Nc3ccccc3)cc2)C(Cl)(Cl)Cl)c1 26967182 GKTDJTYJWFFCGC-QYJQOTDOSA-N 476.791 5.946 30 40 JKEB CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c(C#N)c1C 33636767 FQCRHIAEAYZKAM-UHFFFAOYSA-N 467.572 5.109 30 40 JKEB COC(=O)c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 59427462 CCPHWRMDWADCDQ-QNKGDIEWSA-N 490.990 8.002 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S[C@H](Nc3cccc(C(F)(F)F)c3)NC2=O)cc1 97959608 ZQOWIOCYEAHRBQ-FVIVVMBBSA-N 478.580 7.044 30 40 JKEB CCCCCCCCNc1c(Cc2ccccc2Cl)c(C)c(C#N)c2nc3ccccc3n12 98047669 IPZGROKYVKJIHF-UHFFFAOYSA-N 459.037 7.684 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)Sc2ccc(OC)cc21 100200722 BYEOARUEMVDSJB-SCMILFJUSA-N 473.623 6.260 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1cc(Br)ccc1O 100563879 UDWJDMMLGXFQOR-TZIWHRDSSA-N 450.332 5.197 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccccc4C)C3=O)n2)cc1 101426679 GOQZHVOTBQQOGL-RMLRFSFXSA-N 467.554 5.346 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102505796 SEMJFJNZNHSNPR-NXLSWJSLSA-N 468.578 6.354 30 40 JKEB CCCCCCCNCc1cc(Br)c(OCc2ccccc2F)c(OCC)c1 102568202 WTULJQVTQXKISC-UHFFFAOYSA-N 452.408 6.626 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2Cc2cccnc2)o1 102895915 YYUNSSNRDZPJSE-ONQGDUAMSA-N 494.547 5.492 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/C=C1\C(=O)Nc2ccccc2C1=O 102943918 AKNTZLSZJWJXLP-BZZOAKBMSA-N 499.765 7.431 30 40 JKEB O=C(/C=C/c1cccc2ncccc12)c1c(O)nc2ccc(Br)cc2c1-c1ccccc1 226818105 MTVBIMZBZFQPBY-SDNWHVSQSA-N 481.349 6.814 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408529622 JFXJTFUKIIQMKU-XKZIYDEJSA-N 494.956 5.517 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc(Cl)ccc3OCC(=O)O)C(=O)N2c2ccc(C)cc2)cc1 408535200 YIDKRHUGYFAQJS-GWISFZTMSA-N 492.984 6.229 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)c(Cl)c4)NC3=O)c2C)cc1 408765957 SDFCRGQFCDOQBJ-UUYOSTAYSA-N 470.425 6.855 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408775173 FLMNAAKPWZSXJZ-ZDLGFXPLSA-N 459.310 5.843 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc(Cl)c(C(=O)O)c3)c2C)ccc1I 408775343 GSEBMVYTUGBDJD-MYKKPKGFSA-N 492.744 6.109 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc(Br)c(I)o3)cc2)cc1 408851338 BNEKQASTKKWSOH-SRZZPIQSSA-N 498.114 6.198 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1 408859461 XSHHAAKMCANGIH-XKZIYDEJSA-N 452.938 6.258 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1ccc2c(c1)OCO2 408861474 BDHNTBUDPKYONL-CFRMEGHHSA-N 492.528 5.424 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S/C1=N\c1ccccc1 408862941 JLPNZFJGDLXDBN-PRXIOXKPSA-N 498.490 6.698 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1OCC(=O)OC 408917599 YEAHMRBDZNTRCB-WTTGCPTKSA-N 492.553 5.034 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C)cc3)c(OC)c2)C2=C1CCCC2=O 408919529 AQELTKCBEKNNRP-UHFFFAOYSA-N 485.624 6.406 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3c(C)n(C)c4ccccc34)sc3c2CCCCCC3)c1 409012526 IPCZMLKAOFWYSI-UXHLAJHPSA-N 469.654 7.519 30 40 JKEB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1C#N 409034373 NLIZBSLPRSAQNP-HAHDFKILSA-N 469.566 5.140 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409130369 HNNHASICDCBWEH-FQEVSTJZSA-N 474.340 5.037 30 40 JKEB Cc1cccc(NC(=O)COc2ccc3ccccc3c2/C=N/c2ccc(Oc3ccccc3)cc2)c1 409209972 KCUCKGMJXYULNZ-QNKGDIEWSA-N 486.571 7.709 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(N(CC)CC)c(Br)c2)S/C1=N/c1ccc(OC)cc1 409234173 MXMKFEVDYNNLSI-DIRPYQRSSA-N 488.451 5.928 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N/c1ccc(F)cc1 409237642 KLHZBVVKDOYMJM-IAUUDGPGSA-N 451.479 5.926 30 40 JKEB COc1cc(OC)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409299593 QVWSUVLSBRRZJA-UHFFFAOYSA-N 470.367 5.106 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCC4)cc3)cc12 409308876 YZBQNNJLOCEEHZ-UHFFFAOYSA-N 464.525 5.301 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409365392 ZYTXUMKFFIKYCX-UHFFFAOYSA-N 470.639 5.891 30 40 JKEB N#Cc1ccc(Nc2cccc(C3CCN(Cc4cc(Cl)c5c(c4)OCCCO5)CC3)n2)cn1 585292756 AHZSYGJXBYDTCR-UHFFFAOYSA-N 475.980 5.286 30 40 JKEB CC[C@H](C)Oc1ccccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531340581 KDPQZBDEHJSQRZ-PTTGADGSSA-N 456.384 5.732 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(F)c2)cc1 797790 KCYOSJBFRUKBRF-DEOSSOPVSA-N 455.485 5.146 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)c1ccc(Br)cc1 939883 JUFSCEGURQCHLO-UHFFFAOYSA-N 463.283 5.140 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1898874 JHVHVCNZSNKCQM-UHFFFAOYSA-N 496.702 6.317 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 2779901 BRHFBVBCWRYZTH-HXUWFJFHSA-N 478.998 5.149 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 3013348 GSKPDUDWHLYZCI-QHCPKHFHSA-N 470.396 6.341 30 40 JKEB C/C(=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)c1ccc(Br)cc1 8700731 KPLAMNOXPSWBKY-OKCVXOCRSA-N 474.366 5.957 30 40 JKEB Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)C1(C#N)C#N 8926453 YUTMQMNAVHTHQS-CYXNTTPDSA-N 494.392 6.042 30 40 JKEB Cc1c(OC(=O)c2ccc(Br)cc2)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9423086 RBQBONURFHJAFN-YDZHTSKRSA-N 488.337 6.085 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cs1)c1cccc(C)c1C 13004519 AQATVDWMFVUEEH-OUKQBFOZSA-N 459.571 5.467 30 40 JKEB Cc1cccc(/N=C2/Sc3nc4c(C)ccc(C)c4cc3CN2CCN2CCOCC2)c1C 13562175 SVCWJLKRZHBKKT-BYYHNAKLSA-N 460.647 5.396 30 40 JKEB COc1cc([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567961 BTFOQKDIOQNERT-HNNXBMFYSA-N 459.901 5.033 30 40 JKEB CCOC(=O)c1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1 13943846 YNHHVVARXYMLCL-NKXCCORXSA-N 456.567 5.976 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccco3)c2c1 15920447 PHEFLGBOWQRDNR-QHCPKHFHSA-N 476.916 5.244 30 40 JKEB C=CCn1c(CCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SC/C=C/c1ccccc1 16755364 DLTNOMPBGUKDTN-DHZHZOJOSA-N 480.593 5.262 30 40 JKEB Cc1c(/N=C/c2ccc(OC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)c(=O)n(-c2ccccc2)n1C 16790777 RRUOEBLHZFRHBJ-RSHUTINSSA-N 498.410 5.732 30 40 JKEB CC(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 17113631 MWHHWEMENGIVRP-QFIPXVFZSA-N 457.599 6.162 30 40 JKEB COc1ccc(CN/N=C/c2cc(Br)c(OC(C)C)c(Br)c2)cc1OC 20196716 XNGGSOHUAJZMNA-FOKLQQMPSA-N 486.204 5.140 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(OC)cc2)c1C 22713948 NSJHYMLVCUYCTI-OAQYLSRUSA-N 493.677 5.402 30 40 JKEB Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=N\Nc2cccc(C(F)(F)F)c2)cc1 27015743 QWEONDYXESXTPR-IADYIPOJSA-N 468.504 5.977 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(CC)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984442 KVCFWIVYCNZAHJ-UHFFFAOYSA-N 451.519 5.437 30 40 JKEB CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 33672116 CWMPROAJZOALON-UHFFFAOYSA-N 452.591 6.274 30 40 JKEB C=CCc1ccc(OCC(=O)NCc2cccc(NC(=O)Nc3cccc(C)c3)c2)c(OC)c1 40150705 DGXPSVIUIUCISY-UHFFFAOYSA-N 459.546 5.071 30 40 JKEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3O)S2)c1 59459430 ZKMPXUDRKNTHHN-QPEQYQDCSA-N 498.196 5.131 30 40 JKEB CCCCCCCCCCCCn1c([C@@H]2CC(=O)N(c3cccc(OC)c3)C2)nc2ccccc21 97955670 LMUAZGNYDQTPEW-XMMPIXPASA-N 475.677 7.486 30 40 JKEB CCc1ccc(/N=C2/S/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)C(=O)N2C)cc1 100299260 HPJMPOIDUHIBAR-KBCCKEIDSA-N 483.593 5.942 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc2c(c1)OCO2 100353512 VVRFTFNDFMVCQJ-IADYIPOJSA-N 475.743 7.475 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)c2ccc(Br)cc2)S/C1=N/c1cccc2ccccc12 100971563 JDFCZQDKOFPWGJ-GLOZLRHISA-N 479.399 5.993 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2F)cc1 102580039 OAXFLONYJPQQFX-JBCNATCCSA-N 471.406 5.479 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102865668 HBOPLODVHPWNQJ-OBVHCKHUSA-N 476.579 5.610 30 40 JKEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 102872949 IKCWOGGIQCWCCL-YDJIHCHBSA-N 462.329 5.060 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(Br)cc1 103792441 BQPQDJLFUYJMHR-QUOYTPRUSA-N 490.448 5.842 30 40 JKEB COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104237936 TZBYNGNKMRMZJP-PJVOIPDJSA-N 498.667 5.275 30 40 JKEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 108132684 AKKOXRABACNYIA-OAQYLSRUSA-N 469.010 5.220 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1cccc(C)c1 408593601 QMSUPXOFMCIORF-VULFUBBASA-N 499.361 6.194 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1C#N 408593646 QSYNYUJYJUFXFA-LGJNPRDNSA-N 496.317 5.367 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3n2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408659000 OQGGFMZTWIHGKD-KKMKTNMSSA-N 489.790 6.567 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=Nc4ccc(Cl)c(Cl)c4)NC3=O)c2c1 408777183 WCTPTZZGOUPCOF-XKZIYDEJSA-N 487.408 6.836 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)S2)cc1 408879618 FNQDFJKLKVCUKE-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(Br)cc1O 408960937 JTJLJYPDFZFGTC-MKMNVTDBSA-N 474.163 5.362 30 40 JKEB Cc1cc(C)c(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)c(C)c1 408965707 XHPIRYQHRQCWDY-NFFGIOBBSA-N 478.355 5.156 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)c3ccccc32)c1 408992789 BYYSNIYKMVPGDG-OYKKKHCWSA-N 457.986 6.543 30 40 JKEB C=CCn1c(C)c(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c2cc(C)ccc21 409040373 YMQHEVUSBOIPBI-GXDHUFHOSA-N 459.418 5.946 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C1=O 409068859 JNCVDUNDEHEBPC-RQZCQDPDSA-N 489.207 7.102 30 40 JKEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 409105779 OPWLSOMHFVLDBO-CVKSISIWSA-N 488.529 5.903 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccccc1 409218354 UMTNCOWHKVGTSZ-AFUMVMLFSA-N 464.370 6.219 30 40 JKEB Cc1ccnc(Sc2ccc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)n1 409270482 GSGOJIJQQGHAGT-JFLMPSFJSA-N 480.659 6.283 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccccc1Br 409292740 GAEDTGNLULITEQ-UHFFFAOYSA-N 472.264 5.727 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409298202 YQONFTBLIFJEKH-UHFFFAOYSA-N 498.808 5.754 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2C)o1 409302347 FOJPRJGDIDIGQI-UHFFFAOYSA-N 470.754 5.825 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(N2CCCC2)cc1F 409306605 QFKWGZUWFWKXMS-UHFFFAOYSA-N 480.465 5.704 30 40 JKEB C=CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409315005 UPHZPVCQOVMFNS-CQSZACIVSA-N 485.338 5.028 30 40 JKEB CCOc1cc(C)c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1C(C)C 1531312349 UWLDTQAFXCPDCI-JZNDDVEWSA-N 484.438 6.385 30 40 JKEB CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccncc1 719217 FUQXYRNPIYZOII-DJUQAAIZSA-N 493.651 6.936 30 40 JKEB N#Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1S(=O)(=O)c1cccc(C(F)(F)F)c1 1404365 UJWJGANJGFHDIM-UHFFFAOYSA-N 464.852 5.316 30 40 JKEB O=C1/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)S/C(=N/c2ccccc2)N1C1CCCC1 2125951 FMAGBMAFZJJKKM-YMDMOTAHSA-N 495.623 7.375 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccc1C 2223277 LVEZUKBGWXXEOO-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)nnc1-c1ccncc1 2621240 JGADCKUTSYKDOR-UHFFFAOYSA-N 475.593 5.301 30 40 JKEB CCOC(=O)c1c(/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc2c1CCCC2 3158348 YWXYJCAESDKDCC-UHFFFAOYSA-N 453.351 5.563 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc3c(c2c1=O)CC[C@H](C)C3 3220457 CXQQHPYGYIVKTN-ZDUSSCGKSA-N 474.051 5.461 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 4061341 IISXYKGMCCHLJH-RUZDIDTESA-N 467.606 5.574 30 40 JKEB O=C(/C=C/c1ccc(NC(=O)c2ccc(Br)o2)cc1)c1ccc(Br)cc1 8417738 GDJRPTDGGDBPNO-XCVCLJGOSA-N 475.136 5.953 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2OC)cc1 8438763 OSFUKKXMEAGNGB-AREMUKBSSA-N 482.536 5.006 30 40 JKEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1OCc1ccccc1Cl 8747779 RVKXCMFBIQAVFU-RBCPHKCBSA-N 471.000 6.451 30 40 JKEB C(=N/Nc1cccc2cccnc12)\c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 9012869 VYHKOMSJIOLONK-GDRVPNFISA-N 467.576 7.037 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2scc(-c3ccccc3)c2c1=O 9041599 VLWFVCAVJNSQIY-UHFFFAOYSA-N 493.610 5.059 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)sc2c1 9350640 GSMQGGHHKSHJQW-FYSMJZIKSA-N 497.576 5.414 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)sc2c1 9436324 CIUBYOLJYKSGOB-RCDICMHDSA-N 488.590 5.773 30 40 JKEB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccnc1 9632671 HRYRBMYRQAMLRR-UHFFFAOYSA-N 474.615 5.118 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9994078 XIPMFSKNQZFTFB-MHZLTWQESA-N 496.563 5.298 30 40 JKEB CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 12416307 PXRRXSYHLUTLGR-CRICUBBOSA-N 476.548 6.027 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Oc2cccc(C)c2)ccc1Cl 13101493 MOFXDDVXYIXARP-UHFFFAOYSA-N 476.381 5.902 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567214 DKRLPGAJVJPKQV-CJAUYULYSA-N 473.960 5.637 30 40 JKEB Cc1ccc(/N=C/c2cc(Cc3ccc(O)c(/C=N/c4ccc(C)c(C)c4)c3)ccc2O)cc1C 14921810 MGSBWDLYYYBCTK-XYHIKERESA-N 462.593 7.423 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Br)c1O 15015371 DODPAORQUCDYTF-DHDCSXOGSA-N 498.196 5.208 30 40 JKEB COc1cc(/C=N/Nc2ccc(C)c(Cl)c2)ccc1OS(=O)(=O)c1cc(C)ccc1C 15978382 UWQSKPCBJZYDAD-AFUMVMLFSA-N 458.967 5.488 30 40 JKEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)S2)cc1 16161867 DXQUUNBONXWFRZ-VCDQAHEJSA-N 462.644 5.806 30 40 JKEB COC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 16189625 JLWPHRZIVVZZJI-WUFINQPMSA-N 468.984 6.572 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(OCC)c2)cc1 16734361 KZOHMHPJKNOPOQ-DEOSSOPVSA-N 459.498 5.022 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2oc(-c3ccc([N+](=O)[O-])cc3)nc2SCc2ccccc2)cc1 18193576 HZKAYYLVXCTVLH-ZVHZXABRSA-N 460.471 6.201 30 40 JKEB COc1ccccc1CN/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 20761517 JTKRXWCKFJMDPZ-LGJNPRDNSA-N 489.797 5.822 30 40 JKEB C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc(Nc2ccc(C(C)(C)C)cc2)c1=O 28527375 PQKDJMNYUFBXRA-UHFFFAOYSA-N 474.552 6.177 30 40 JKEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 48860862 MLPGAKGZEUFMJF-PKTXEOBVSA-N 468.510 5.323 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc12 59193525 FLXJOZNZNIVEFS-UHFFFAOYSA-N 479.576 6.128 30 40 JKEB CCCCCCCCCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2nncn2C)cc1 100167797 PULLIKYVTPLTII-NLRVBDNBSA-N 481.622 6.755 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OCC)c2)S/C1=N/c1ccc(OCC)cc1 100259679 DDOLZHUCQOUFHO-QJYUKRAPSA-N 460.983 5.857 30 40 JKEB COc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccccc2F)c(I)c1 100388093 FEMWDZFTRSEGMK-BRJLIKDPSA-N 495.719 6.422 30 40 JKEB CCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)O)cc2)c(OCCCCCCCC)c1 101461470 SUYSQFSJUXGQLR-QFMPWRQOSA-N 481.677 8.614 30 40 JKEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102548126 WJKOFGVMZDRSOV-LFVOPCPISA-N 462.716 5.862 30 40 JKEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Br)cc1 102798311 YZEOSGIHXZNYSP-UYTDBDHRSA-N 475.751 5.185 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1 107866986 DUABPYDMGZMFII-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB CCC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c(C#N)cc2C1 215707367 OMTVVHCBSVLNLQ-INIZCTEOSA-N 462.541 5.639 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H](Cc4ccccc4)[C@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12 217433450 RMMPWNARLUDWQX-YJABVTPZSA-N 465.678 5.707 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)ccc1OCc1ccc(Br)cc1 408531714 QDRLPFWEEWQBKG-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB COc1cccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c1OC 408722984 PCDCZNODOQHKIJ-VULFUBBASA-N 479.945 6.807 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)S2)cc1Cl 408738350 KEMWQLPXLFQRJI-FMCGGJTJSA-N 450.007 6.564 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)o1 408772455 LSAOJHIIQBXHFE-ZDLGFXPLSA-N 490.324 6.062 30 40 JKEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 408774447 XFXAYBPBWZBEGM-YVBHXKDBSA-N 478.621 6.032 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408843561 GANWCGNXGBERRK-YAGWNYSVSA-N 484.665 7.811 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N\c1c(C)cccc1C 408911166 YYMQSPBVGGAOHM-VEDQWSTJSA-N 487.581 6.415 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)cc1OCC 408914623 VGBUIXAZDUHSIE-BVGVAWRYSA-N 482.602 5.214 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)S/C1=N/c1ccccc1 408929394 YDRPSCJCJOTOLW-TWBIDLLHSA-N 491.407 5.194 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1OC 408946163 YIFBDVXUDGVOSU-PNWXVDJLSA-N 471.000 7.491 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ncnc3oc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c23)cc1 408978374 ZBCBQWGIOFTLIW-BIZUNTBRSA-N 496.526 7.883 30 40 JKEB N#Cc1c(N)nc2c(c1-c1c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc13)CCCC2 408979131 LMWLAYWLXCYOCV-UHFFFAOYSA-N 450.498 5.722 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 409055667 AFXVMUOSRDIPHR-PDGQHHTCSA-N 494.794 6.307 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(Sc3ccccc3)o2)sc2c1CCCC2 409093422 YYSNUPCIONZROF-YUMHPJSZSA-N 462.596 6.645 30 40 JKEB Cc1cccc(Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)c1 409094263 CYTQHWVDJLNEMF-XODNFHPESA-N 452.436 6.371 30 40 JKEB Clc1ccccc1COc1ccc2ccccc2c1/C=N/c1ccc(Oc2ccccc2)cc1 409209814 HHTDMAMARJIVAW-UZWMFBFFSA-N 463.964 8.615 30 40 JKEB CCOc1cc(C)c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC 409282001 FTJGRUPYLURVNF-UHFFFAOYSA-N 467.525 5.798 30 40 JKEB CC[C@H](C)n1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409294999 COZPPMITDVLURS-INIZCTEOSA-N 479.422 6.264 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)o1 409296052 GWXQWUVMQOIQEU-UHFFFAOYSA-N 477.318 5.113 30 40 JKEB N#Cc1ccccc1-c1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)o1 409308478 XLPKZFYFZFASQN-UHFFFAOYSA-N 484.437 6.096 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1CC 409341714 FGIGWJRHFOJNGW-UHFFFAOYSA-N 472.614 5.798 30 40 JKEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccn1 1531117204 CBWZBRSBNGEQSB-VYYCAZPPSA-N 478.394 5.141 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 1946587 YMWPZASOYVVDCX-YSURURNPSA-N 462.130 7.020 30 40 JKEB CCOC(=O)Cc1nc2c(C#N)c(C)n(-c3ccccc3)c2c(-c2ccccc2)c1C(=O)OCC 2277922 SWGGVHBHLQJQHL-UHFFFAOYSA-N 467.525 5.155 30 40 JKEB O=[N+]([O-])c1ccccc1/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1 3066611 SOEZFBXYHXBWNM-WSDLNYQXSA-N 469.238 5.758 30 40 JKEB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(SC(F)F)cc1 3254498 JDQNKTTZVBYSBQ-UHFFFAOYSA-N 473.341 5.834 30 40 JKEB 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]3C/C(=N\O)[C@]2(O)C1 8382503 QGVHVXRQEBXHEC-UMUGESITSA-N 475.714 6.594 30 40 JKEB biogenic,in-vitro C=CCSc1nc2ccc(NC(=O)c3sc4nc(-c5ccncc5)ccc4c3N)cc2s1 8451036 WXVPMRLIFHKTID-UHFFFAOYSA-N 475.624 6.081 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)O 8454225 ULNOGPXKLLJDTC-ZRZAIWOGSA-N 480.586 5.341 30 40 JKEB COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1O 8816299 RYKJEKITYBKKNI-LEMJEDKYSA-N 464.974 5.727 30 40 JKEB CCOc1ccc2c(c1)S/C(=C1/C(=O)c3ccc(Cl)c4c(Br)ccc1c34)C2=O 8870397 ISCCORYMFUCGNK-RELWKKBWSA-N 471.759 6.550 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1-c1cccc(C)c1 8879242 MITDRSAOLRCJMQ-UHFFFAOYSA-N 468.380 5.544 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)C)cc1 9046272 CTGZMSCIJNBIOC-CZNAVJSXSA-N 478.633 5.361 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1)c1ccc(OCc2ccccc2)cc1 9242432 VIOYKCRIAKUTQJ-HHHXNRCGSA-N 476.532 5.439 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 9275366 RUPPZMNVVGSEJZ-NRFANRHFSA-N 495.373 5.826 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 9359468 AHUKXSVCUUGTLV-SANMLTNESA-N 480.520 5.653 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9463088 VGOWEVQJMDIRDA-SSOJOUAXSA-N 473.956 5.484 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccccn2)cc1 9483129 MTIDGDIMCYYRJI-GDLZYMKVSA-N 480.612 5.323 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 9585745 CMQFKVHLVDBWLZ-YCRREMRBSA-N 477.469 5.041 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCCC[C@H]1C 12537812 YVZTUYWQGFXSDM-HXUWFJFHSA-N 462.619 5.203 30 40 JKEB COc1ccccc1OCc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 13305102 JKZGPRRTUCMZQV-IPVFLDMMSA-N 465.614 5.057 30 40 JKEB N#Cc1c(/N=C/c2cc(Br)cc(Cl)c2O)sc2c1CCN(Cc1ccccc1)C2 13602529 OIGFFOYZOJXOEF-KBKYJPHKSA-N 486.822 6.050 30 40 JKEB C[C@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)C1 13654777 ZIQZLVSIQXOILV-GNSIWFOTSA-N 455.938 5.006 30 40 JKEB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 13842412 QXKDZVDUJSNEBU-UHFFFAOYSA-N 481.647 5.060 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(Br)cc1 14081386 DXYACCHKTJLSMQ-UHFFFAOYSA-N 471.424 5.748 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1Cl 33556865 HRTJHQOLBQIKQQ-UHFFFAOYSA-N 463.390 5.002 30 40 JKEB CSCCCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/c1cc(C)cc(C)c1 34762948 OUKJGTRKGIUEAC-POHHJLCXSA-N 475.477 6.423 30 40 JKEB CC/N=C1\S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)N1CC 59105153 KAVBKODJAGVHGN-PZFZXBCHSA-N 482.447 6.073 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 59463732 AVSUILGWYIOBOJ-ZMOGYAJESA-N 464.890 6.698 30 40 JKEB CCCCCCCCCCC(=O)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 97949783 WJXWKFQWHRVMPM-WJOKGBTCSA-N 466.669 8.756 30 40 JKEB Cc1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c1C 100145854 OXQPKZVMAGDYRQ-RUMWWMSVSA-N 471.560 8.087 30 40 JKEB COCCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1ccccc1 100332259 MHHLOSOVCABWKG-OQNHBUHUSA-N 493.541 5.504 30 40 JKEB CO/N=C1/CC(C)(C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(/C(C)=N/OC)cc1 100937964 WMDGRIMVZZUVHT-IPAOKWQJSA-N 471.645 7.135 30 40 JKEB CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102722073 RLCGFGLESMXZQU-SSBOKUKZSA-N 498.623 6.477 30 40 JKEB O=C(/N=C1\S[C@H](c2ccccc2)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 102940814 JTLAUDHMFUOZJE-HNWIBAKRSA-N 456.976 5.015 30 40 JKEB CC[N+](CC)(CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 103588893 MFUCFIXJPGPRBR-WUIILNHBSA-N 462.695 5.359 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(NC(=O)CCCCCCCCCCC)c1 110207487 WGVRVGYQFXQLRQ-UHFFFAOYSA-N 472.758 9.405 30 40 JKEB C[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl 215717348 BHOSIYCUGOVQEG-UQJRAWQTSA-N 464.805 6.912 30 40 JKEB CCCCCCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408539184 FISQRXDVVKOPKF-RCCKNPSSSA-N 459.011 6.508 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OCc1cccc2ccccc12 408619839 HZHPLDSXBQKEKJ-FOCLMDBBSA-N 487.393 7.476 30 40 JKEB CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccc(C)cc1 408725162 HZQOEQUDRTZDPZ-RDRPBHBLSA-N 455.558 5.521 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)nc1 408751117 WRQUHBZNAGXJCI-RMORIDSASA-N 461.703 5.431 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)c2C)cc1 408765347 PDUJHYXXKAMTLO-BBQFQXQASA-N 477.633 7.465 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2 408852890 OCPFOLZBTJYYNO-NTFVMDSBSA-N 460.986 7.543 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccccc2OCc2ccc(F)cc2)sc2c1CCCC2 408921440 NGERXRLKRJJSOG-APTWKGOFSA-N 498.623 7.026 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1/C=N\Nc1ccc(C(F)(F)F)cc1 408930674 AMRALKKNFRAMBL-QDTIIGTASA-N 474.280 6.365 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(Cl)ccc4Cl)c3C)S2)cc1 408964456 HBGGOZGZDLQBKQ-SRZZPIQSSA-N 456.398 6.601 30 40 JKEB COc1ccc2cc(Br)ccc2c1/C=N/c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C 408978356 YWQBEIOOAVLLHB-DHRITJCHSA-N 479.334 6.072 30 40 JKEB O=C1NC(=Nc2cccc([N+](=O)[O-])c2)S/C1=C\c1ccc(Sc2cccc3cccnc23)o1 408992865 TYIAJBGWHLRXAJ-UYRXBGFRSA-N 474.523 5.779 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OCc1ccc(C)cc1 409088941 MITUQHHZRMELOD-MFKUBSTISA-N 486.543 5.543 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OCC)c1OCc1ccc(C)cc1 409103531 AEUDXDHPCCPYLN-IBBHUPRXSA-N 469.507 6.561 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 409122817 BYVWJFUBUYUDOV-WQRHYEAKSA-N 476.863 6.019 30 40 JKEB C=CCc1cc(CNc2ccccc2)cc(OCC)c1OCc1ccc(Br)cc1 409134194 OAFCMCDTMVXICP-UHFFFAOYSA-N 452.392 6.767 30 40 JKEB COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCc1ccccc1 409168816 UFXWITUPDFFJMU-ZVHZXABRSA-N 456.523 5.382 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1 409209121 GCTSAQWJDVFPHP-LGJNPRDNSA-N 491.198 7.243 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/c3cccc(Cl)c3C)cc2Cl)cc1Cl 409210821 GWCATTBSAMXICN-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1 409279897 IXJWGGBBTDWIKA-UHFFFAOYSA-N 481.552 5.634 30 40 JKEB CC[C@@H](C)n1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21 409295185 QBYHQAWJBKMCCF-LJQANCHMSA-N 490.563 6.626 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409315795 WWGYGIBZBQCZPB-QRVIBDJDSA-N 457.378 7.301 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2)c1 409333321 GKRGGIBDFFWWLF-QRVIBDJDSA-N 480.973 5.828 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(OC)cc1 409356112 FAULBJRSCITCSN-UHFFFAOYSA-N 474.586 5.244 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409364617 YFBZOZPTHKWTRH-UHFFFAOYSA-N 497.448 6.074 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 524733974 JSANKKKWMLHMFF-CWOJIVPFSA-N 478.500 5.974 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(OC)c4)nc3c2)c1O 868369 KWJFJBSBNWWZEE-DHRITJCHSA-N 467.319 6.121 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C#N)cc2)n2nc(SCc3ccccc3)nc2N1 958561 CXHPJFAISUOYFY-RUZDIDTESA-N 492.608 5.678 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@](C)(CC)OC3 1816898 FVJBHCRVUJVFAL-AREMUKBSSA-N 486.703 6.760 30 40 JKEB C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 2097310 IDKGHWGKWDZODC-GOTWLTNYSA-N 451.695 8.929 30 40 JKEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1 2387015 DCQQETOOULYLMZ-MUFRIFMGSA-N 483.597 5.314 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2407628 JLYPBSZOPHLJIR-NRFANRHFSA-N 478.957 5.834 30 40 JKEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccs3)c2ncn1CCC1=CCCCC1 2436186 HUEJRJRCOZVPGC-JFLMPSFJSA-N 454.559 5.129 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(C(C)(C)C)cc1 2446945 RNVNPEXHPPAPKF-UHFFFAOYSA-N 450.608 5.558 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 3115529 TXSNWXDSMKLMHZ-YCPBAFNGSA-N 496.575 7.674 30 40 JKEB O=[N+]([O-])c1cccc(/C=N\c2ccc(Oc3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3)cc2)c1 4577794 FZBHREQRCQGHNR-HJVIKEODSA-N 466.453 6.797 30 40 JKEB Cc1sc(N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)nc1-c1ccccc1 8384719 LNLNXNPZFKRSBO-CVKSISIWSA-N 478.415 6.906 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 8838187 GADIZTJFGZBYSJ-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 8867198 FTQQCWVXQBJWIG-FRDMNLSBSA-N 487.625 5.515 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 8986538 LDHPDNDMFBVXGY-JMQGSBJISA-N 491.418 7.304 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 9680383 OQNAIROPSIKTKL-JJIBRWJFSA-N 487.577 5.818 30 40 JKEB C=C(C)CN1C(=O)/C(=C\c2csc(N(C(C)=O)c3cccc(Cl)c3)n2)SC1=S 12780613 LWMFMSWUBFFKNO-LZYBPNLTSA-N 450.010 5.258 30 40 JKEB COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/c3ccccc3)C(C)(C)Nc3cc(C)ccc32)S1 13059769 NHXPPWRFUACLMQ-QLYXXIJNSA-N 480.611 5.678 30 40 JKEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OCc3ccccc3F)ccc21 13570425 MCKCVMDOAKIKEP-AFPJDJCSSA-N 483.289 5.650 30 40 JKEB CC1=NN(c2ncc(-c3ccc(Cl)cc3)s2)C(=O)/C1=N\Nc1ccc(Oc2ccccc2)cc1 13943069 HIXMTHIVZKCWCB-FAJYDZGRSA-N 487.972 6.446 30 40 JKEB COC(=O)COc1ccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc1 14408573 NUVUQUIVZVQYLS-KBVAKVRCSA-N 496.519 5.805 30 40 JKEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2Cc2ccccc2)cc1 18125577 OJOYOFVXRQQIML-PNJMJVHGSA-N 494.016 5.818 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 20264621 LDNVNJSUTURDKJ-OAQYLSRUSA-N 461.389 5.222 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl 20437162 ZOTWMSRUNUERKM-UHFFFAOYSA-N 490.043 6.892 30 40 JKEB biogenic,in-vitro C#CCOc1ccc(OC)cc1/C=N/c1oc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1C#N 33783028 OVQLZFDKEWXVDH-BIZUNTBRSA-N 492.531 6.274 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 36350550 UZVGSUKCLHEXHY-RSXGOPAZSA-N 491.385 6.265 30 40 JKEB CCCCCCCCS(=O)(=O)CCCCOC(=O)NC(=O)c1ccc(C(F)(F)F)cc1 98006108 WKXNDEXXNFNUBF-UHFFFAOYSA-N 465.534 5.127 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OC)S/C1=N/c1cccc(C(=O)O)c1 100321110 GVFNUJSAPHXZLF-UJJGPDFLSA-N 451.331 5.324 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccccc3)ccc2O1 102771412 UADQZKWQXMXLLK-HPASZNQBSA-N 486.524 5.385 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102865833 NXXJRVZMCITUFM-UVDRRRQGSA-N 484.577 5.856 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C#Cc2ccccc2)OC(C)=O)C1 118914942 GUVMUMWXSXVALS-TTXHABQVSA-N 476.657 6.314 30 40 JKEB COc1cc(/C=N/c2ccc(-c3ccccc3)cc2)cc(I)c1OCC(=O)O 197624161 SNEGNQNCASKVMH-ZMOGYAJESA-N 487.293 5.181 30 40 JKEB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 225806246 LRRZQJIZPVARNO-UHFFFAOYSA-N 497.317 6.364 30 40 JKEB 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 245380069 QGWDYPREORDRIT-MPSCTFRHSA-N 468.678 6.621 30 40 JKEB biogenic,in-vitro COc1cc(C=Nc2ccc(-c3nc4ccccc4o3)c(O)c2)ccc1OCc1ccc(Cl)cc1 257345323 RZWOQRBXPIYBOZ-UHFFFAOYSA-N 484.939 7.192 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Br)c1OCc1ccccc1 408530535 MGQXYTBFMJPIRH-STZFKDTASA-N 495.398 5.928 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Cl 408538664 BHNHVPOCYWLLAD-CJLVFECKSA-N 491.484 7.933 30 40 JKEB COc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 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QTTMJYPQHBYKIA-ODLFYWEKSA-N 482.305 5.520 30 40 JKEB Cc1ccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)c(C)c1 409186932 JUHVQMCCVTURKT-MXAYSNPKSA-N 473.208 7.158 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409199462 DMPVUJFQOYZMJL-IPPBACCNSA-N 485.411 7.085 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1 409199857 FFTAIWKJHAPECI-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N/c3cc(C)ccc3C)cc2Br)c1 409201852 OFEPYFBDVMMRBW-VULFUBBASA-N 451.364 6.142 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Br)c1OCc1ccccc1 409210388 KWPUIZAMDMEVFX-RDRPBHBLSA-N 488.381 7.580 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=Nc4ccc(Cl)c(Cl)c4)NC3=O)cc2)cc1 409233095 KBWXJSJICZUKKK-MTJSOVHGSA-N 471.434 7.345 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1 409238452 DHLDONZUEWSUHC-ZMOGYAJESA-N 492.431 7.196 30 40 JKEB N#Cc1ccccc1-c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)o1 409277676 BRMCCXUAVUHSMY-UHFFFAOYSA-N 456.461 5.824 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccccc2F)c(Cl)c1 409282003 NUXHSSWPRWJKDZ-UHFFFAOYSA-N 489.978 6.698 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)OC(C)C 409284530 RNLFAYRTEYFLKR-UHFFFAOYSA-N 484.600 5.541 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(OC)ccc3ccccc23)cc1C(C)C 409290505 UCEALLILLXVZQU-UHFFFAOYSA-N 491.591 6.548 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(C)=O)cc1C(C)C 409299687 RNIPDXCFVYJHSN-UHFFFAOYSA-N 469.541 5.311 30 40 JKEB C=CCOc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1OC 409300468 WVVGLGSKBQQKHF-UHFFFAOYSA-N 481.508 5.274 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@H](C)CC)c2ccccc12 1531332068 FIHYLNWUJZNUHD-WJGWSCHNSA-N 479.422 6.228 30 40 JKEB N#Cc1ccc(C(Cl)=Cc2ccc(C=C(Cl)c3ccc(C#N)cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 2049238498 MGZQRVWLAREXGQ-UHFFFAOYSA-N 491.290 6.720 30 40 JKEB COc1ccc(-c2c(C#N)c(SCC(=O)N3CCCCCC3)nc3c2C(=O)CC(C)(C)C3)cc1 630303 FTBHMFUAPSIOBF-UHFFFAOYSA-N 477.630 5.279 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 797842 BUEIXUZBPWSCKR-OAQYLSRUSA-N 466.320 5.995 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc1OC 1077367 VMXVVDTVMDGYRM-WHLCRQNOSA-N 474.988 6.727 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC 2077265 VQIZDIHIVUFXGQ-UHFFFAOYSA-N 461.602 5.413 30 40 JKEB COc1cc([C@H]2Nc3c(ccc4ccccc34)C3=C2CCCC3=O)cc(Br)c1OC(C)C 2104777 SSXRRAYLJOFWHG-RUZDIDTESA-N 492.413 7.072 30 40 JKEB CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2257701 VVCJXCAHBOQPQU-IPPBACCNSA-N 483.403 5.666 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)cc(OC)c1OC 2448490 LMKKNFVWGQSUMD-PXNMLYILSA-N 472.872 5.276 30 40 JKEB N#Cc1c(NC(=O)c2ccc(Cl)cc2Cl)n(CCc2ccccc2)c2nc3ccccc3nc12 3205304 QMTSWTXAGHWKIK-UHFFFAOYSA-N 486.362 6.258 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H]1[C@@H]2C(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 4804594 XWVYLGXCGJYRQW-FPUMZSMPSA-N 499.651 5.135 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCc2ccccc21 6474281 NDWPZESNYLKYPL-UHFFFAOYSA-N 461.590 6.359 30 40 JKEB CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 8431820 SQYVYHOXYBDHRJ-SSEXGKCCSA-N 494.635 7.322 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)cc2)no1 8744092 DUTBLMKYUJGDHE-OAQYLSRUSA-N 452.894 5.207 30 40 JKEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2scc(-c3ccccc3)c2c1=O 8879961 HZXVBJPZQYOETI-UHFFFAOYSA-N 492.651 5.205 30 40 JKEB O=C1/C(=N\Nc2ccc(Cl)cc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 8935242 NXYIOYNPUGOSQC-QQTULTPQSA-N 454.273 5.121 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 9066004 NKZKNXDHACQPRX-JOCHJYFZSA-N 490.968 6.050 30 40 JKEB Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 9196235 RMQRATAZRIHQQD-WKULSOCRSA-N 493.394 7.100 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)ccc2C)c1 9253243 LGIHCYXQMSXRKA-UHFFFAOYSA-N 485.005 5.599 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1C#N 9259276 DOEFTDJCGZMGMH-VULFUBBASA-N 450.882 5.544 30 40 JKEB Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 9264346 RZTPSOCQCWGVID-NGOKVRLYSA-N 464.521 6.395 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccccc1N2 12652292 TWVMTKPJRZUAKB-DNOBIOAJSA-N 484.939 6.740 30 40 JKEB COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCC4)c2N1 12848372 ZUILROLVKKEWCW-VQIMIIECSA-N 487.507 5.226 30 40 JKEB CCc1ccccc1/N=C1/Sc2nc3cc(C)cc(C)c3cc2CN1CCN1CCOCC1 13562167 URRBGDDMWFCHIP-ORIPQNMZSA-N 460.647 5.342 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 16044868 PXBWGGNOCHCWAJ-SFHVURJKSA-N 488.396 6.200 30 40 JKEB N#Cc1c(-c2ccc3[nH]cnc3c2)cc(-c2cc3cc(Br)ccc3nc2Cl)nc1N 20477560 IIUCCEQJCPHDHS-UHFFFAOYSA-N 475.737 5.710 30 40 JKEB N#CCCN(C(=O)COC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)c1ccccc1F 21327718 PSVGHQVWHZRHIN-UHFFFAOYSA-N 492.359 5.289 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@H]2c1cccs1 21722653 RISIXZIJKNSQDZ-QFIPXVFZSA-N 464.616 5.460 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 58884155 FRGLRGZTQTVMAV-RLWVUDJFSA-N 483.355 5.669 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)c1ccc(F)cc1 100457519 PGTPCBOZCZTGNE-CCVNUDIWSA-N 472.566 7.020 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 102588587 APJHKHSEVOAZIY-JBCNATCCSA-N 487.861 5.994 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Cl)cc2)cc1 102875900 BQZACEOXTHRFNI-YDJIHCHBSA-N 467.930 5.205 30 40 JKEB Cc1cccc(COc2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)cc2)c1 110724133 SXRNGBJYNPLWPX-CHNNLWIBSA-N 458.539 5.506 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)o2)c([N+](=O)[O-])c1 141904306 HURWTPREMKJGNN-PEOCZFDFSA-N 463.471 5.095 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3ccc(Cl)cc3)NC1=O)[C@@H](C)CC(C)(C)N2C(C)C 223602061 ORBQKSUWKLFOGL-ICODJCHTSA-N 468.066 7.041 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)OC)c1 408688186 WKDZLQOAHZKAPS-UHFFFAOYSA-N 452.595 6.585 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2c(-c3ccc(Cl)cc3Cl)nc3ccccn23)ccc1Br 408720447 PFUHDSLMIJMWDE-BHGWPJFGSA-N 490.144 6.729 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)ccc1OCc1ccccc1 408749920 VAEJCQXHRCXGQT-YDZHTSKRSA-N 499.419 6.863 30 40 JKEB C#CCOc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Br 408776601 WTIRKSOCCZOBCY-YBEGLDIGSA-N 482.186 5.660 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(F)c2)cc1 408841847 IAFOQNDAGCFZET-RUZDIDTESA-N 469.512 5.536 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Br)c(N2CCCC2)o1 408850150 GYZUFMVOQVKWLF-GDNBJRDFSA-N 452.761 5.187 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 408861342 QPOUUDSROLFEHL-SOFYXZRVSA-N 451.729 5.031 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1 408869993 UUMSPIJQLIYCOA-MYYYXRDXSA-N 472.013 6.851 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(OC)cc2Br)S1 408880049 IKCMQJCNZTZTKT-IDUWFGFVSA-N 483.771 5.020 30 40 JKEB COc1ccc(CN2C(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3C)S/C2=N/c2ccccc2)cc1 408917404 TWDWSFGVLRESAB-SNEUTOQVSA-N 493.632 6.907 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1 408937973 KBXSHJJQWSDEFX-LDCJCKRGSA-N 491.034 8.496 30 40 JKEB COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408952545 KQKJBOHRMVBHJO-OPEKNORGSA-N 484.306 5.777 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O[C@H](C)CC)c(OCC)c3)S2)cc1 408955050 VOGZDFNNXNDQIU-HFITWMCCSA-N 475.010 6.206 30 40 JKEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1ccc(Cl)cc1Cl 409087773 JYXNILSNKOOENU-UVHMKAGCSA-N 487.343 6.059 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc(Cl)c3Cl)c2C(=O)Nc2ccccc2)C1 409090386 MYZMIMWANJYXRW-AZGMEOBCSA-N 485.480 8.209 30 40 JKEB C=CCN1C(=O)N/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409126179 AXTXFPLHVDSANE-KGENOOAVSA-N 463.331 5.260 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl 409217896 YFCQKKNHAXIISA-KBKYJPHKSA-N 455.219 7.463 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(OC)c3)c2C)S/C1=N/c1ccc(OC)cc1 409221342 OXRLLRNLARLUDW-VIADFIPNSA-N 461.587 5.735 30 40 JKEB O=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccccc1Cl 409271150 KCNZZJGOKNATTG-UHFFFAOYSA-N 477.944 5.486 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Br)c1 409278220 DXPUWNMSKIJAIK-UHFFFAOYSA-N 499.590 5.286 30 40 JKEB CCOc1c(Br)cc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409307446 USXRBUGEWIDBFB-UHFFFAOYSA-N 488.813 6.141 30 40 JKEB Cc1c(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 409337628 WHYRGJAFADYUBA-KGEDVPSSSA-N 498.460 7.179 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409358402 SRWOBLQSTSOJHN-UHFFFAOYSA-N 472.614 6.051 30 40 JKEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(C)c1 409401480 CWFMVFFVUVGKIZ-UHFFFAOYSA-N 475.548 5.842 30 40 JKEB C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccccc1OC)C3=O 1081801494 GIDXONRNPYPOBX-NFCNUSAFSA-N 498.531 5.716 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC)c2ccccc12 1531289399 AVPYYWOFWFVWFN-VSRRSJTHSA-N 451.368 5.529 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2)c1C 1531312388 WPVDITHJRRPCQE-ZXSUQFSISA-N 477.406 5.962 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)c2C#N)C1 845077 LBGRJEKIBROUCP-CYBMUJFWSA-N 481.503 5.725 30 40 JKEB CC(C)(C)c1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc(C(C)(C)C)c1O 2080703 HVBDOTRSYWDTGC-HYVCQZIRSA-N 488.653 7.384 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1ccccc1F 2623597 OGCANBGDSSAHJE-UHFFFAOYSA-N 458.562 5.592 30 40 JKEB C=CCOc1ccccc1[C@@H]1Nc2ccc(Br)cc2C(=O)N1c1cccc(OCC)c1 2747447 BNTHJVMLGPOOEF-XMMPIXPASA-N 479.374 6.184 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O 8438459 HTJSHKHRSFPCAW-STZFKDTASA-N 491.521 5.197 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccc(N(CC)CC)cc2OCC)C1=O 8438464 LKDAHCFKQSTCBM-ULJHMMPZSA-N 494.657 6.038 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)sc2c1CCC2 8893628 CIRYRDJRSXRQGA-UHFFFAOYSA-N 457.584 5.087 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8934742 WREJNYZWQXGMQW-JOCHJYFZSA-N 485.521 5.550 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(O)cc2)c1 8996787 RBKZTKPRFMUWSX-JOCHJYFZSA-N 472.522 5.102 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 9353722 XZOFKDHJBMIYSW-QHCPKHFHSA-N 456.454 5.460 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(C)o3)cc2)c1 9435228 WFCUPMJNTGCMOA-SANMLTNESA-N 483.520 5.847 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9464923 HHNFUNPRFHQGKX-NGOKVRLYSA-N 497.591 5.620 30 40 JKEB COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1C1CCCCC1 9536618 WDKVQXHCKKNCGQ-UHFFFAOYSA-N 493.658 5.612 30 40 JKEB COc1ccc(C(=O)c2ccccc2)c(OC(=O)c2ccccc2Sc2ccccc2C#N)c1 10034844 QIPLXHHASJSCGV-UHFFFAOYSA-N 465.530 6.168 30 40 JKEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1 12564484 DFYPAKWGTBKDKV-DEOSSOPVSA-N 462.933 5.438 30 40 JKEB Cc1cc(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)n2c(nc3ccccc32)c1C#N 12564969 WFZGKPXTQWOXDG-UHFFFAOYSA-N 454.555 5.702 30 40 JKEB N#Cc1ccc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)cc1 12778080 AGEJSCQDPZETDW-LJQANCHMSA-N 468.376 5.270 30 40 JKEB C[C@H]1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)c2ccccc2S1 12801647 ZVCMQQGQGQJBLV-SFHVURJKSA-N 498.633 5.267 30 40 JKEB Fc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1Oc1ccccc1 14257480 GCJFRUBZMHTMCI-DHRITJCHSA-N 468.351 6.950 30 40 JKEB O=C(/C(=N/Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 16490975 UOCCTXJCZZCSKQ-GFMRDNFCSA-N 477.767 5.185 30 40 JKEB Clc1ccc(COc2cccc(/C=N/Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c2)cc1 16669704 FLHXLSSGOUQTDW-KKMKTNMSSA-N 488.827 7.795 30 40 JKEB COc1ccccc1N1CCN(c2nc(SC)nc(-c3ccc(C(C)(C)C)cc3)c2C#N)CC1 19820395 CQLGWVUXDQBGCY-UHFFFAOYSA-N 473.646 5.370 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cc2cc(Cl)ccc2o1 33400956 XZFVSNSPXQGGLY-UHFFFAOYSA-N 450.778 7.130 30 40 JKEB COC(=O)c1cccc([N+](=O)[O-])c1N(Cc1ccc(-c2ccccc2C#N)cc1)C(=O)OC(C)(C)C 77286211 PUMUDLJJTIMDFU-UHFFFAOYSA-N 487.512 5.862 30 40 JKEB in-vitro CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(C)(C)CC1=O 100140299 OALATOONQPXSHH-UHFFFAOYSA-N 458.602 5.810 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(Cl)c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201209 QIIPSRPDDHUAAG-SMTACHQSSA-N 478.042 7.217 30 40 JKEB Oc1ccc(/C=N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1O 101392740 SVNUTBGILYPTNP-SPKSAGFJSA-N 466.360 5.314 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1cccc(Br)c1 103550776 ABFXUPJUKYQFQL-UHFFFAOYSA-N 455.061 5.931 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\S/C(=N/c2ccc(Br)cc2)NC1=O 107910072 PGKFTKNONRHKGJ-UNOMPAQXSA-N 460.372 5.388 30 40 JKEB Cc1cccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2ccccc2OCc2ccccc2C#N)c1 408570264 KPRSMZSRAUHDJC-RUZDIDTESA-N 485.569 5.445 30 40 JKEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1cc(Cl)cc(Cl)c1 408575220 HKIOEILNTCIFSB-UHFFFAOYSA-N 452.293 5.474 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccccc1 408589630 FEYJHJLWZJOHNQ-JFLMPSFJSA-N 465.347 5.849 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OCC 408813928 FYJJCYUZKXABQX-BIZUNTBRSA-N 480.951 7.300 30 40 JKEB C=CCn1c(C)c(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c2ccccc21 408817506 XTUMTZUNDVCQDB-MOSHPQCFSA-N 452.377 5.790 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 408860621 AJTJTMOPAMMTLM-FMCGGJTJSA-N 496.394 7.027 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1Br 408901549 GIRNYXZQOAIIJE-LFIBNONCSA-N 466.809 6.073 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)C(=O)N2C)cc1 408909566 VGRAIFLWYANCTM-AQTFJQEXSA-N 457.555 5.246 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1c(C)cccc1C 408914352 WJSLNWIPGOFLPF-ACQOKJFWSA-N 465.622 6.930 30 40 JKEB COc1cc(Br)c(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc1OC 408978440 MCKAZDVRRNVIQN-VULFUBBASA-N 485.447 7.388 30 40 JKEB C/C(=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(OC(=O)c2ccccc2)cc1 409051569 BGXYJUAYGZBTNP-WGOQTCKBSA-N 458.499 5.774 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)o2)cc1 409057840 WTNAVTOEZFCZCO-DXNZBDRBSA-N 476.510 5.055 30 40 JKEB CN1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)S/C1=N\c1cccc(C(=O)O)c1 409060335 PZRAECOEDQROCX-ACQOKJFWSA-N 494.572 6.351 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 409073087 XEZFFNISJJTYSX-NTEUORMPSA-N 456.770 6.069 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc(OCc4ccccc4Cl)c3)c2C#N)C1 409078349 BTENRZQKXFXKCY-OSGIAPPUSA-N 463.046 7.754 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)cc1Cl 409097280 MXMKDCIRUSSMSO-KBKYJPHKSA-N 495.750 6.374 30 40 JKEB Cc1ccc(Cl)cc1-c1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)o1 409165913 ATTNMNFDWCDCDZ-KCSSXMTESA-N 462.936 8.458 30 40 JKEB C=CCc1cc(/C=C(/Sc2n[nH]c(C)n2)C(=O)O)cc(OCC)c1OCc1ccccc1Cl 409189528 HLNHMQOKAHKWGX-FYJGNVAPSA-N 485.993 5.691 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409276622 UIQQTIHADXIZFV-UHFFFAOYSA-N 483.193 5.870 30 40 JKEB Cc1cccc(-n2cccc2C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409295699 OYTMPYQJAHYQGC-UHFFFAOYSA-N 478.939 6.444 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409297221 KRJFNAJHZAGAPG-CQSZACIVSA-N 490.829 6.169 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)cc1 409319586 IVIIIYZDHIEPPX-MRXNPFEDSA-N 455.400 5.401 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Br)c1OCc1ccccc1F 409379807 ZRNOSPVKDJESIH-ZMFRSBBQSA-N 487.325 5.165 30 40 JKEB Cc1oc(-n2c(C)cc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)c2C)c(C#N)c1C 409382893 XEGROMYWTYJKPK-AMVVHIIESA-N 464.481 6.911 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4Cl)cc3)c3ccccc32)o1 409394083 VJCLPCHMISUUDK-OKCVXOCRSA-N 484.939 7.266 30 40 JKEB Cc1ccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409401993 CQAMRMLIWIYUDV-UHFFFAOYSA-N 490.519 5.741 30 40 JKEB Cc1ccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)cc1 409402539 FTLFBMZJTICOOE-IDPBPBMLSA-N 499.792 5.131 30 40 JKEB CCOc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531157074 KKPFXYRNEWJLCO-MSXFZWOLSA-N 462.775 5.391 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cc(Cl)ccc2C)o1 1531311878 HUYCQFZQCCECJI-MZJWZYIUSA-N 498.808 6.606 30 40 JKEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C#N)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 937277 BVSHIGKRWJRVNN-JOCHJYFZSA-N 482.609 5.443 30 40 JKEB C=CCn1c(SCCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccco3)c2c1=O 1099191 TWYYETLBPPDURM-UHFFFAOYSA-N 455.536 5.164 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1)c1ccccc1Cl 1884088 YASQCGHJZBUAGE-OKCVXOCRSA-N 487.342 7.771 30 40 JKEB CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 2068352 KSHAEVDEZPRHCI-RAWLKHAVSA-N 493.603 6.349 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCc1ccccc1-3 2592224 OAQUHDCYHURGBT-UHFFFAOYSA-N 495.467 6.464 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c1C 2626832 JUUYHSCORHJSHE-UHFFFAOYSA-N 474.560 6.699 30 40 JKEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 4048005 IWLVGFXPYBXLPQ-VULFUBBASA-N 488.529 5.903 30 40 JKEB O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(Cl)c1Cl)Nc1ccccc1N2 4065564 KBIXISSHRPKECD-MQNRADLISA-N 469.799 7.626 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3C)N(C3CCCCC3)C1=O)S2 4081440 NBDXFFOZIWHJGC-SCMILFJUSA-N 479.671 6.619 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Br)c(C(F)(F)F)c3)o2)cc1 8386557 ACLXBFXBFWIRLX-AUEPDCJTSA-N 454.202 6.082 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2scc(-c3ccco3)c2c1=O 8622176 YZVYKCMYTJOJLJ-OAHLLOKOSA-N 480.615 5.089 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1csc(-c2cccc(OC)c2)n1 8728103 VMTIAZPOBRWYMR-UHFFFAOYSA-N 464.616 5.776 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(F)cccc2Cl)cc1OC 8846797 LAZJQOHRNIEPBE-YMGMXPECSA-N 492.978 6.866 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3F)sc2c1 9186603 FPWLEGGMPDECHU-QFIPXVFZSA-N 458.514 5.835 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCC)cc3)c2C)S/C1=N\c1ccccc1 9264616 SZSBEWYCRODKTF-ZEHKLFRWSA-N 459.615 6.507 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(OC)cc3)sc2c1 9339542 QIAITLUVOJBTFD-OAQYLSRUSA-N 492.578 5.548 30 40 JKEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(Br)s2)c1C#N 9390681 MNZGCZRLCPKURG-UHFFFAOYSA-N 461.362 5.324 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3cccc(F)c3)[nH]c(=O)c1[C@@H]2c1ccc(F)cc1 9608859 GBKPSZPAJMBGGK-HXUWFJFHSA-N 479.552 5.541 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1[C@@H]1COc2ccccc2O1 9951736 LFCBPPPYCUAZBW-SBUREZEXSA-N 472.570 5.249 30 40 JKEB 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8.407 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(F)cc3[N+](=O)[O-])o2)oc(-c2ccccc2)c1-c1ccccc1 409146458 SZYOJGBYSODMCM-KBVAKVRCSA-N 477.451 7.543 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)cc1 409148679 ZQBNKBOZJOFBPK-QQXSKIMKSA-N 479.630 6.005 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1 409201986 PQVYCRMMWCYLAS-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1C 409230087 BHOAYDSQIRXYCV-YDZHTSKRSA-N 450.007 6.564 30 40 JKEB CCOCCN1C(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)SC1=Nc1ccccc1 409247570 DJOWWLXYWJNADO-WAXYGJJXSA-N 499.611 6.469 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409333893 FKTSKPATAAZDIS-QSXAEAPWSA-N 467.528 5.057 30 40 JKEB CC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 409335382 WLYLDGCQCIOIQZ-QFIPXVFZSA-N 467.934 5.807 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4c(C)cc(C)cc4C)cc3)C2=O)s1 409337623 WDMXYTCRTJZZSL-NNOQLCTMSA-N 463.628 6.023 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(C)(C)C)c2ccccc12 1531309928 OQGJLWBKBJZXBW-GRJIBALVSA-N 493.449 6.556 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c2ccccc12 1531333368 IWCFAKYPNHIPTH-IXORVSQSSA-N 464.363 5.717 30 40 JKEB Cc1cccc(COc2ccc([N+](=O)[O-])cc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531384315 GHSIVNCDQVUNJO-UXHLAJHPSA-N 490.519 5.741 30 40 JKEB CC1=C2C=C[C](B3OCCNCCO3)C=C2CN1C(c1ccccc1)(c1ccccc1)c1ccccc1 1560411857 ZKXUZGCPCWVDNP-UHFFFAOYSA-N 487.432 5.303 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 726685 NBCVWDVLUGFACI-VWLOTQADSA-N 467.606 5.574 30 40 JKEB COc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC)c(OC)c3)c3ccccc23)cc1OC 787450 VPPPSPGFYYZVMG-YAGSLNJISA-N 454.526 6.375 30 40 JKEB C#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 1074416 GVVUAKZGFFPBAN-LJQANCHMSA-N 499.718 5.363 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414718 JMTWKHXABFPZKX-HHHXNRCGSA-N 480.564 5.696 30 40 JKEB CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c3ccccc3n2)cc1 2084289 JLOGEYRTWRPDSQ-NRFANRHFSA-N 493.676 7.801 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2202163 RICGJCSGYDZKFS-UHFFFAOYSA-N 467.353 5.220 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2398308 BHEQSVYCTSRWHM-HXUWFJFHSA-N 464.930 5.526 30 40 JKEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C2(C#N)C#N)cc1 3176831 RAOSMWNARABGBG-CYXNTTPDSA-N 465.940 5.633 30 40 JKEB Brc1ccc(/C=N/c2cccc3c(/N=C/c4ccc(Br)cc4)cccc23)cc1 3659543 UCMXVHYSZMAAQW-DPCVLPDWSA-N 492.214 7.866 30 40 JKEB CN(/N=C/c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)N(C)/N=C/c1ccc(Cl)cc1 8616280 XHXDHQIFVMCWGX-DPCVLPDWSA-N 459.808 6.577 30 40 JKEB COC(=O)c1ccccc1Sc1c(/C=N/OCc2ccc(F)cc2)c(-c2ccccc2)nn1C 8733615 RCNYUJLOABUKPI-LQKURTRISA-N 475.545 5.715 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)c1 8913926 HNHCGLXMULZQGU-JOCHJYFZSA-N 490.968 6.050 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3OC)sc2c1 8934731 IBIYGROQOGSEHE-QHCPKHFHSA-N 488.540 5.789 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 9044894 XJKQRWSSJPQLTG-HXUWFJFHSA-N 462.552 5.458 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 9065098 IVROCOBORYQCSU-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB CC/N=C1\S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C(=O)N1CC 9323318 RSBVBIMDUDVMFI-WNIMSWJZSA-N 495.442 6.493 30 40 JKEB Clc1cccc(-c2nc(-c3cccc(C#Cc4ccccc4)c3)[nH]c2-c2ccccc2)c1Cl 9375361 KDCMCXFKHVLRMZ-UHFFFAOYSA-N 465.383 8.117 30 40 JKEB C=CCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nc2scc(-c3ccc(C)cc3)c2c1=O 9466225 UGPAZUBZVTWCNX-KRWDZBQOSA-N 492.651 5.353 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OC 9731351 SSUFBHMWLUTLAH-UHFFFAOYSA-N 477.645 6.356 30 40 JKEB N#CC(C#N)[C@H](c1ccccc1)[C@@H]1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 12377012 GKTZEURUUFGISS-DQEYMECFSA-N 473.561 5.624 30 40 JKEB N#C[C@](Cc1ccc(C[C@@](C#N)(c2ccccc2)c2ccccn2)cc1)(c1ccccc1)c1ccccn1 12952468 SPAPFXIWIAYYAT-KKLWWLSJSA-N 490.610 6.581 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)c([N+](=O)[O-])c1 14408856 QKKUNOCFHHRUHN-FOKLQQMPSA-N 461.261 5.835 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OCc1ccc(Cl)cc1 16684007 XMFZWRUFHPAKTC-JFLMPSFJSA-N 463.990 6.887 30 40 JKEB CCCCCCCCCC(=O)N1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1ccc(C(=O)O)cc1 17527437 DEHHKECHTXSQBZ-HSZRJFAPSA-N 479.577 5.208 30 40 JKEB O=C1/C(=C/Nc2ccccc2C(F)(F)F)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575611 HXYOYCWTOQXYFA-PDGQHHTCSA-N 464.490 5.253 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 35147495 SECXPVRSFNAOPE-XMMPIXPASA-N 485.471 5.036 30 40 JKEB CCCOc1c(Br)cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 59484488 HYDAUBPQOJBRNE-DHRITJCHSA-N 467.319 5.030 30 40 JKEB COc1cccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)Nc3ccc(C)cc3)CCCC4)c2C)c1 59679678 ZGXUMINPWJDFIF-FDAWAROLSA-N 497.664 7.354 30 40 JKEB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C\c4ccccc4Cl)nc3c12 95101285 QWAYAXCYNRZQON-BCHBDCPOSA-N 487.976 5.499 30 40 JKEB CCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)cc1 100024685 IYTAKPNKXLNLJP-UHFFFAOYSA-N 458.562 5.885 30 40 JKEB CCCCn1c(/N=C/c2cccc(C(F)(F)F)c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 100176644 SWSPVTZKNWJBRG-QXUDOOCXSA-N 471.526 8.263 30 40 JKEB CCCCCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 102568226 QOBJBNDHTFIDEC-UHFFFAOYSA-N 459.255 7.395 30 40 JKEB Cc1ccc(-n2c(C)cc(C(=O)[C@@H](C#N)C(=O)c3cccc(NC(=O)c4ccco4)c3)c2C)cc1C 103613842 RYKLGCCPKHQWAB-VWLOTQADSA-N 479.536 5.762 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 104172707 XUFDXTFLBYUWJX-IUKMQXEJSA-N 479.617 5.395 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Br)c1)C2=O 245238465 PNKGRZGCYRYABN-AYDOMQLQSA-N 455.436 6.335 30 40 JKEB biogenic O=C(O)COc1c(Cl)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Cl 408532280 TYTMEETUDJHQTF-AUWJEWJLSA-N 457.722 5.002 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)cc1Cl 408737604 DUQRBLCOKHBLEP-UUYOSTAYSA-N 479.945 6.027 30 40 JKEB C=CCc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(OC)c1O 408997549 RTEFLZPMUGVSQW-JVWAILMASA-N 452.620 5.883 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409086825 BKSSELBBLOCLBW-VYYCAZPPSA-N 499.430 6.228 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N\c1ccc(Cl)c(Cl)c1 409093743 BKAOKLWWXFOAGN-FXBPXSCXSA-N 470.919 5.817 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc2ccccc2c1 409094090 CSPCOAXOWWGBFO-CCVNUDIWSA-N 452.436 6.620 30 40 JKEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)ccc1OCc1ccc(Br)cc1 409159937 CKKUIGXUUBBRDL-LGJNPRDNSA-N 453.336 6.259 30 40 JKEB Cc1ccc(COc2c(Br)cc(/C=N/c3ccc(C)cc3)cc2Br)cc1 409210004 KKCVSZCMXYLPMZ-DHRITJCHSA-N 473.208 7.158 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409210414 JRGDMOUBQIIOJM-WYMPLXKRSA-N 459.727 6.649 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409216398 HUUJQJOUOUKBQY-IPPBACCNSA-N 485.411 7.085 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccco2)C1=O 409250659 XSLLYWUXVHAXSJ-NARSBJQYSA-N 473.598 6.083 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C 409321240 HBNXJSWISABINV-UHFFFAOYSA-N 478.394 5.186 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2)cc1 1531383804 QLCMGSRGQSPCDE-ZCTHSVRISA-N 488.547 5.272 30 40 JKEB CC(C)(C)c1ccc2c(c1)[C@](O)(C#Cc1ccccc1)c1ccccc1[C@@]2(O)C#Cc1ccccc1 1564310 LWUZJNVYLHZNBG-HEVIKAOCSA-N 468.596 5.873 30 40 JKEB CCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 2027576 KPGPULODZKTUJM-QYVZARNFSA-N 493.603 6.210 30 40 JKEB OC(/C=C/c1ccc(F)cc1)=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(F)cc2)N1 2249522 PMVANZRLQPLNFV-TXXDFOPUSA-N 489.913 5.916 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 3272184 SXOHTDBKTUVNSX-UHFFFAOYSA-N 477.417 5.643 30 40 JKEB CCCCCCCCCCn1c(SCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C 8426365 WBCNTIDUOFALIS-UHFFFAOYSA-N 450.693 6.017 30 40 JKEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 8426679 IOQLXOYQKQLWLM-PNJMJVHGSA-N 477.561 5.037 30 40 JKEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4c(ccc5ccccc45)C=C[C@@H]3C2(C#N)C#N)cc1 8926079 UDUQMWHDNDMNRY-QVKOCQLISA-N 481.555 6.133 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 9042447 JYTLXTUVOOSTOV-OAQYLSRUSA-N 495.387 6.694 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H]1c1ccccc1)c1ccco1 9210312 NZCAUOPDWPEZNW-LJQANCHMSA-N 475.551 5.206 30 40 JKEB N#Cc1c(NC(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)sc2c1CCCC2 9368789 VISAFIYFVQHFIW-UHFFFAOYSA-N 492.651 5.877 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)o1 9375326 HRVXJVDXOGDKRT-JOCHJYFZSA-N 476.529 6.243 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(OC)cc4)ccc3C2=O)c2ccccc21 9421064 VGEOMPQGEVWPPN-AFUMVMLFSA-N 475.522 5.054 30 40 JKEB C=CCNC(=S)N/N=C/c1cc(Cl)c(OCCOc2cc(C)ccc2C(C)C)c(Cl)c1 9957660 YVMSKVSHOJQUNC-MZJWZYIUSA-N 480.461 5.867 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 13381948 WJFKZRYJIBQMLK-QFIPXVFZSA-N 462.889 5.069 30 40 JKEB O=C1/C(=N\Nc2ccccc2Cl)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 13573849 BMEMIPWZWRRLCF-SLMZUGIISA-N 457.946 5.683 30 40 JKEB COc1ccc(-n2nc3cc(C)c(/N=C/c4c(C)c(C#N)c5nc6ccccc6n5c4O)cc3n2)cc1 16284140 RTHYQSFMNSOFFO-FJEPWZHXSA-N 487.523 5.175 30 40 JKEB COc1ccc(NC(=O)/N=C(/NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 18067412 SYCILLNPMMUQET-UHFFFAOYSA-N 491.983 5.069 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccccc1 20196506 HPCVHCPUCQJINS-LQKURTRISA-N 454.954 5.459 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24081139 UTZWQEPLKWTQRQ-AREMUKBSSA-N 490.644 5.387 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccccc4)cs3)cc2)c(Cl)c1 59193594 QPMNNWIKIHTSNZ-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccc(F)cc1 59418042 BWBINYNQECKAEE-LPYMAVHISA-N 468.937 5.958 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 59418345 SQRQYLSKOZCDMK-NDZAJKAJSA-N 497.578 5.770 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S 97946737 DNWGQUJBAPIZDZ-JZJYNLBNSA-N 484.691 5.165 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C(=O)N=C2S1 97964983 YTLXFGYUAIXOLJ-DZMCVATHSA-N 483.641 6.669 30 40 JKEB FC(F)(F)[C@@]1(F)OC(F)(F)[C@@](F)(C(F)(F)F)OC(F)(F)[C@@](F)(C(F)(F)F)OC1(F)F 100041840 UEXDCEZOKVSKBM-ADNNCPOWSA-N 498.060 5.513 30 40 JKEB CCCCCCCCCC1OC(CCCCCCCCC)OC(CCCCCCCCC)O1 100301420 FJDKHMPCIIRUHO-UHFFFAOYSA-N 468.807 10.450 30 40 JKEB C=CCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21 100537040 NQUWFGFEYQNQPA-UHFFFAOYSA-N 461.587 5.070 30 40 JKEB COc1c2c(cc3c1[C@H](CC(=O)/C=C\C=C(/C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 100745050 MURVJQSDIIPTEC-ORQJGDMESA-N 479.661 6.721 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)cc2)c1 102719034 DFGYPGXXDBCCIA-UUALVTFQSA-N 497.522 5.928 30 40 JKEB COc1ccc(O)c(/C=N\c2cc(Cl)c(Cl)cc2NS(=O)(=O)c2ccccc2)c1 104116022 LSMCMEZYLSESIW-FMCGGJTJSA-N 451.331 5.259 30 40 JKEB CCOC(=O)c1sc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(C#N)c1C 108219107 RKLFDHUIOFBVFY-UHFFFAOYSA-N 498.438 5.753 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccc6ccccc6c5)C(=O)[C@@]4(C)CC[C@@H]32)C1 225597484 DZYXGWASXRYMFK-MJZQRZCXSA-N 468.637 7.297 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)n1C 408560203 DNJOQYHEZOONHX-UHFFFAOYSA-N 478.087 6.144 30 40 JKEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(Br)c(Cl)c1 408595257 WCZHZZPBJYLNOO-FOKLQQMPSA-N 462.731 5.969 30 40 JKEB C=CCc1cc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc(OCC)c1OCc1ccc(Cl)cc1 408742969 QVWSZMXQQPWPKY-PCLIKHOPSA-N 486.995 7.336 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C(=O)O)cc3)c2-c2ccccc2)cc1 408744660 ZEMKMWSCTGAYJA-STKMKYKTSA-N 486.571 7.659 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 408779711 IOXVLHKKQSOGJU-DADJGAKYSA-N 494.576 6.811 30 40 JKEB COc1c(Br)cc(Cl)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 408790394 PPVNQCKMZDCJPJ-LJLXHGTCSA-N 481.755 5.043 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)S1 408864533 WURGUNGULZUMLI-UUYOSTAYSA-N 451.979 5.956 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408873193 OGSRPLVTEADVMQ-VCJJYSKGSA-N 456.611 7.031 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 408893747 HHGHBOVLFIKTAU-QRVIBDJDSA-N 499.419 6.781 30 40 JKEB Cc1ccc(Sc2oc(/C=N/c3ccc(Nc4ccccc4)cc3)cc2Br)cc1 408908167 BIRMKGGEMJMDSX-WGOQTCKBSA-N 463.400 7.996 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1 408915701 ZMGHKEQAWDEQAD-VXQSOKKJSA-N 480.545 6.542 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OCC 408919565 BBUDSPXKWIHUFY-UHFFFAOYSA-N 479.661 6.580 30 40 JKEB COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1Br 408943307 RPASBLXTLIABHJ-WNNHNUONSA-N 473.414 7.343 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1 408943342 SADJGQRZNZAFRV-LDCJCKRGSA-N 491.034 8.496 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OCC)c(OCC)cc3Br)S2)cc1 408951297 IOVBYRCBMFHRPV-UDWIEESQSA-N 491.407 5.537 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409015567 CEJKRZZBQUDMJJ-SRZZPIQSSA-N 492.424 6.754 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409082028 RLKMNSSCFUSULK-UNOMPAQXSA-N 479.286 5.281 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1OCCC 409082200 ROQARMSMGOWDDE-GTRXGASASA-N 484.621 7.021 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O 409107078 UQKLZMWCCKEZCI-GIJQJNRQSA-N 499.213 6.557 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)S1 409239836 QTNBULDAJDUDPI-HYARGMPZSA-N 477.973 5.558 30 40 JKEB Cc1cc(C)c(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c(C)c1 409285426 NROCLCDUXVFQTR-UHFFFAOYSA-N 477.406 5.682 30 40 JKEB CCOc1ccc2ccccc2c1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409335468 ODUMXRRPZUFCNF-INIZCTEOSA-N 478.390 6.107 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc2ccccc2c1 1531332140 HOEXPJHFTBLMBV-OGLMXYFKSA-N 485.385 5.938 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)c(F)c1 663853 CBERGHAUMBGDGL-UHFFFAOYSA-N 493.413 5.377 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c2ccccc12 2073790 VNVBLFRKPKDLCU-IOFLIPHKSA-N 492.644 7.891 30 40 JKEB O/C(=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(Cl)cc2)N1)c1ccco1 2253875 FUBAGQVWPWYWHP-SFHVURJKSA-N 452.301 5.219 30 40 JKEB C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2scc(-c3ccccc3)c2c1=O 2633401 QFFRZLBIPHYHNB-UHFFFAOYSA-N 482.030 5.373 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1 3283193 CZRUORVULBPSFP-QGZVFWFLSA-N 460.555 5.119 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc2c(c1)OCO2 3486716 ZBFHXQRZIXPZSS-UHFFFAOYSA-N 485.565 5.414 30 40 JKEB CC1(C)[C@@H](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 3947481 MPDGHEJMBKOTSU-MZELMWIASA-N 470.694 6.413 30 40 JKEB in-vitro COc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C1CCCCC1 4108314 ITRWLBCGDQHHSF-NPGCFZLRSA-N 486.062 6.655 30 40 JKEB Cc1ccc(-n2ncc(C#N)c2N(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)cc1 4109902 CVMKCCUXIRSQFD-UHFFFAOYSA-N 490.695 7.854 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 6245543 LBPWQLVCIVVJEQ-TURZUDJPSA-N 467.577 5.422 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccccc2OCc2ccccc2F)C1=O 8438452 GXQLNZPWDQMRII-JLPGSUDCSA-N 489.568 6.257 30 40 JKEB CCOC(=O)COc1c(/C=N\c2cccc(C(F)(F)F)c2)cc(Br)cc1OC 8887785 MYDOMSDPECJYRG-VROXFSQNSA-N 460.246 5.169 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 8973910 UBMRRNGGSJKULJ-VWLOTQADSA-N 496.632 6.994 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3ncn(-c4ccccc4)n3)c2C#N)C1 9234859 LAPOPOQERYLIRR-OAHLLOKOSA-N 451.621 5.082 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 9241132 JNPQESOZNSTTFL-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1-c1cccnc1 9869414 CNEZPWVNEHMTAL-SFHVURJKSA-N 492.655 5.119 30 40 JKEB COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 10118749 JSMKEGRVPTWGSX-KVSWJAHQSA-N 484.210 7.012 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(=O)NC2(C(F)(F)F)C(F)(F)F 12402221 JBCLPJHQJNDLPR-UHFFFAOYSA-N 458.761 5.515 30 40 JKEB O=C(NC1=C(Nc2ccc(Br)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 12524506 JTWPNFSHIGPACU-UHFFFAOYSA-N 481.733 5.235 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2cccc(C(F)(F)F)c2)cc1OC 12952720 OPOQVCFCKYSBSG-QBFSEMIESA-N 478.470 6.471 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 14134216 AHZIVICCFPZCIE-UHFFFAOYSA-N 485.053 6.168 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@@H](C(C)(C)C)C3)c1 15945854 ZQWSWKBVIBVETM-KIOJSIHTSA-N 476.642 6.919 30 40 JKEB O=c1[nH]c2ccccc2nc1[C@H](S/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 16477586 DTBPMZJOWNUBGG-AREMUKBSSA-N 462.578 6.546 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Cl)c1 16736896 WWQGDXUNAPHDKO-XMMPIXPASA-N 487.040 6.112 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 19804600 GQMFWONYGSJUFP-DEOSSOPVSA-N 471.940 5.660 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)C)cc1 20057143 KHHXHZGRYKRTBY-SANMLTNESA-N 478.633 5.517 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2cc(OC)ccc21 28182692 KFDVEEAMXDPADL-WKIKZPBSSA-N 483.520 5.408 30 40 JKEB C/C(=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1cccc2ccccc12 35146814 JGKXNTJQHMQPIS-QQXSKIMKSA-N 494.960 6.038 30 40 JKEB COc1ccc(N/C(=N\C(=C/c2ccccc2)S(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1 57291936 VSRJLYAMRTYYQM-SGWCAAJKSA-N 482.605 6.335 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C(=O)N1CC 59104308 XBRZWOSYPOJBFH-KHHYFDFNSA-N 495.442 6.493 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C(=O)N1CC 59396129 SNGFELKETUEBJC-OFSJXLMGSA-N 469.994 5.501 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccc(C)cc2)ccc1Oc1ccccc1 59488286 DHFGVCPZUKAKAF-NJZRLIGZSA-N 459.549 7.399 30 40 JKEB C#Cc1cccc(N(Cc2cccs2)C(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c1 72240580 AWZXVALHUOWJSE-UHFFFAOYSA-N 461.564 5.143 30 40 JKEB N#Cc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2 97656534 NOOGHDWEGDDDJR-FXBPSFAMSA-N 473.532 5.779 30 40 JKEB CCCCCCCc1ccc(/C=C/c2nc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)no2)cc1 97958022 GLXVZOKCUCCPRO-LGUFXXKBSA-N 492.707 9.820 30 40 JKEB CCCCOc1ccc(/N=C2/C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1 100178661 YNQMJZYTLWBMQX-NHQGMKOOSA-N 481.640 6.245 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1 102485457 KYAYDOPDIVHTRA-MRJHHRETSA-N 462.477 5.509 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)cc1 102538280 QZQUKCXVEPYVRW-UVDRRRQGSA-N 484.577 5.938 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 102716133 MUFGSHMRGMZPPH-CJJGVWJISA-N 471.553 5.032 30 40 JKEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 118927110 VGTIQIQOBZXZAI-RORXSCKRSA-N 452.679 6.586 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(OCC)c1OC 214425837 FYCPNTQMCCLYLA-RGVLZGJSSA-N 478.397 6.366 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 253501219 XXCPTCZYFSRIGU-GMAQRPMGSA-N 468.722 7.386 30 40 JKEB biogenic,in-vitro C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C 256967787 UGMQOYZVOPASJF-UYPDIRGHSA-N 470.738 7.790 30 40 JKEB biogenic O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 408527287 AAGJPAJEXAUSLI-BKUYFWCQSA-N 465.918 5.719 30 40 JKEB COc1cc(/C=N\c2ccc(N(C)C)cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408540899 CMSJLDVMVUPKEH-COEJQBHMSA-N 471.601 5.717 30 40 JKEB COc1cc([C@@H]2NC(=O)N(c3ccccc3)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408731942 QYYMPZSDVBXEJT-SANMLTNESA-N 487.512 5.316 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1 408734412 XYVHGTMLUFXQHI-JFLMPSFJSA-N 465.958 6.932 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)nc1 408749677 IMJDUMNZMBWNKT-PPDIBHTLSA-N 467.312 6.475 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccccc3C)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408766177 ZXJHUVCPONCBJV-OEAKJJBVSA-N 474.538 5.172 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/n4cnnc4)c3C)sc3c2CCCC3)cc1 408853328 NPNVFYMKQHUSFB-XODNFHPESA-N 458.591 5.069 30 40 JKEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1OCC 408899731 VMSQPKIISNAHGD-UHFFFAOYSA-N 483.608 6.264 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCCc3ccccc3)C2=O)cc1 408952616 LYBQBMAFAJYVSU-VQHKNURDSA-N 493.632 6.723 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1C 408965639 WSOFDRAHYCAWKM-SRZZPIQSSA-N 455.942 5.787 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1 408991793 YUBIMPNOVILFPH-GMQXDGEASA-N 499.636 6.729 30 40 JKEB CCOC(=O)c1ccc(COc2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1 409035689 QBFRWNGBUFQDMC-IPBVOBEMSA-N 466.353 5.156 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3)cc2Br)C1=O 409050077 ZXSFVJQTNDPRRF-UDWIEESQSA-N 472.360 5.096 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1O 409069995 MNNGAVVDKQJHGV-UHFFFAOYSA-N 477.645 6.225 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409070149 DPXFOVFZTKCRTM-PXLXIMEGSA-N 453.535 5.754 30 40 JKEB Clc1ccccc1COc1cccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)c1 409073834 NRMFVUSLULUDLO-AJBULDERSA-N 463.968 7.522 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C2=C1CCCC2=O 409084094 PDMWAFDPLLFRND-UHFFFAOYSA-N 489.484 5.339 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccc(C)cc3)c3ccc(Br)cc23)C1=O 409125343 LWBRWCABACPCTM-XKZIYDEJSA-N 495.398 5.461 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(Cl)cc1 409199292 CBQHIBVFBLKXMD-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1OC 409202319 PRRYENMPSHXOTB-BUVRLJJBSA-N 473.310 6.241 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 409218878 ICIRKRNHCBONPH-ONUIUJJFSA-N 499.588 5.922 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S1 409238545 KZTPFGRIPGSFRL-WGOQTCKBSA-N 485.008 7.272 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccccc1Cl 409243020 UMAJRVXGAZJVKW-PXLXIMEGSA-N 472.006 6.493 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409361916 RRTZHRVIRJZRDW-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2ccc(C)cc2)[C@H](C)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O 2037879083 PYDSKIMZFPPYEW-IHAGIBJBSA-N 498.663 7.610 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 707381 QNFZLXMQWXDJRV-UXJBYQTMSA-N 495.884 5.283 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Br)cc1)c1cccs1 717199 MDMFFPUKYUUJFQ-HXUWFJFHSA-N 468.372 5.332 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 1410652 XKWWJAXGRWBNNX-BNHRFMORSA-N 490.603 6.905 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c1C 2089161 PKBIFDBFESDSCS-OEAKJJBVSA-N 464.034 6.818 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2c2ccc(C)c(C)c2)cc1C 2095880 CLQMCQMQHGZFRY-CQUHNDBISA-N 486.593 6.192 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(O)c(I)c3)C(=O)N2CC)cc1 2165416 WKYJRAZPLQQJQD-CFDZAGTRSA-N 494.354 5.019 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 2197809 NZHATSLZWQJOKG-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)cc1 3337140 RLXYPIFRYAESPU-JFLMPSFJSA-N 495.004 6.130 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1 6075245 MTGDGUCYEVGMIP-LLVKDONJSA-N 463.455 7.545 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1ccc(OCc2ccccc2)cc1 6077213 HBHNGWQCEHHOPY-SSEXGKCCSA-N 460.577 7.123 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1)c1ccc(F)cc1 8434812 DAZBIVBZRDXYJH-FOKLQQMPSA-N 458.243 5.205 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccs1 9057773 IOMUMDUWNGQKCT-SOKVYYICSA-N 490.556 5.653 30 40 JKEB Oc1ccc2c(c1)Oc1ncn3nc(CO/N=C/c4ccccc4Cl)nc3c1[C@@H]2c1ccccc1 9159295 ZETFTZFYVWXFNJ-GPYFUORASA-N 483.915 5.320 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)c1ccccc1Br 9291626 HVBBFAZHUCPDAW-JAIQZWGSSA-N 490.136 6.591 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9424993 HTLKPSLCZRKYTM-WXTAPIANSA-N 487.552 5.560 30 40 JKEB N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2c1CCCCC2 9714946 SOHDUBQTXROVKO-UHFFFAOYSA-N 469.563 5.081 30 40 JKEB CCCCOc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2c(Cl)cccc2Cl)S1 12194719 IOVNYFCQXZWIFU-BBMHEYIBSA-N 450.391 5.337 30 40 JKEB O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 12376489 RVILVNKSHJPXFQ-OKPNVDCHSA-N 467.953 5.640 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(Cl)c1 12558831 IALRAQBSTUYHSJ-LGJNPRDNSA-N 466.916 5.765 30 40 JKEB Cc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c(C)n1-c1ccccc1Cl 12559278 KEJPNKBUFASDEA-BRJLIKDPSA-N 485.838 7.080 30 40 JKEB O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 12629154 OXDSOZCKZPXLNM-PNJMJVHGSA-N 478.017 5.221 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1ccccc1 12959551 ZHYQKTKADZNEFS-CAPDKJRQSA-N 454.751 6.467 30 40 JKEB O=C(/C=C\Nc1ccccc1C(=O)c1ccccc1)c1ccc(I)cc1 16477039 MUUHRAWZIBWVIS-PFONDFGASA-N 453.279 5.331 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCc1ccccc1Cl 16732254 IFULSTQOHFHFOW-UHFFFAOYSA-N 483.740 7.347 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)sc2NC(=O)Cc2ccccc2)cc1 16806426 BYDRKHVDBUIWQD-WGOQTCKBSA-N 471.542 5.654 30 40 JKEB Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2C#N)cc1 20170799 QUDLBZPRKGYXHB-UHFFFAOYSA-N 467.476 5.132 30 40 JKEB CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OCC 34721543 UVKDMZFKTZTLQU-UHFFFAOYSA-N 493.688 6.970 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 59102802 QAGDPQLQMNKHKF-NDEPHWFRSA-N 491.672 7.503 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cc(Br)c(N4CCCC4)o3)cc2)cc1 59249383 DPYXGBWVBLVRGX-OEAKJJBVSA-N 472.364 6.452 30 40 JKEB CCCCCCCCNc1ccc2nc(C3CCC(CCCC)CC3)nc3c2c1C(=O)c1ccccc1-3 98044780 XGZYKZWRJXGDBK-UHFFFAOYSA-N 497.727 9.078 30 40 JKEB CCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2cc(OC)c(OC)cc2c1=N 100912901 QISLAVCUXARROC-UHFFFAOYSA-N 474.070 6.839 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)N[C@H]1C(=O)N(c2ccccc2)N=C1C 100988553 HVBJINOMJFXXQC-HHHXNRCGSA-N 455.687 7.155 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)cc1OC 101014564 WWVGIWSEJLQEDU-LDVBQKTRSA-N 479.664 5.745 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)N=C2S1 101091396 IABZRWGLLHJMIM-JMSPFPEISA-N 482.053 6.727 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1Cl 102882240 CRAWBKBWDGABRZ-YDJIHCHBSA-N 455.297 5.023 30 40 JKEB Oc1cccc(/C=N/c2ccc(Sc3ccc(/N=C/c4cccc(O)c4O)cc3)cc2)c1O 102933918 CEWWQWRAUXHKTF-DPCVLPDWSA-N 456.523 6.161 30 40 JKEB CCCCCCCN(CCCCCCC)CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1 104248262 OXFMMDZNYBCKOW-UHFFFAOYSA-N 466.109 9.072 30 40 JKEB CC(C)(C)[C@@H]1CC[C@@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@H]2C1 105322488 OQKCDFWHWJHSTC-AHIREMKGSA-N 482.624 6.928 30 40 JKEB 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@]23O[C@@]13C 118936317 WBEVTJNIYWJANT-CPMGXCCPSA-N 458.727 7.561 30 40 JKEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223099964 WIFPRNZXJYHVFV-DEOSSOPVSA-N 497.422 5.315 30 40 JKEB C[C@@H]1CCc2c(sc(N=Cc3cc(Br)cc(Br)c3O)c2C#N)C1 245228671 BVDSWUURBXTKSL-SECBINFHSA-N 454.187 5.726 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 408532845 WHAZGKQBGFNOEF-NDENLUEZSA-N 489.811 7.117 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408534352 VHPOUJBNECXJOI-UYRXBGFRSA-N 473.392 5.613 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(C)C)c(Br)c3)S2)cc1 408601241 JGTKVEXUSWIDTQ-ODLFYWEKSA-N 461.381 5.384 30 40 JKEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1OC 408894787 FZYLCZMCUXXLDE-UHFFFAOYSA-N 469.581 5.874 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)N1CC 408913034 PFLNRGOUSCFLHI-HUOZHCEOSA-N 461.543 6.350 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 408917566 XLLQOYICODVQMD-CIAFOILYSA-N 488.392 5.979 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1C 408965336 KHSZDMHFUBXHPC-KEBDBYFISA-N 490.843 7.254 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2cc(Cl)cc(Cl)c2)o1 408977186 VUMKHWGFPBNCPW-MUUNZHRXSA-N 488.414 8.716 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)c2C)cc1C 408980157 DXHDDJZKMYVFEO-WCMJOSRZSA-N 485.653 6.925 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2C)cc1 409091206 RLNFJVKCZGOQMZ-CISRBEIWSA-N 487.669 7.106 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O 409171711 FOVZXANMJTVJQH-AFUMVMLFSA-N 492.560 5.388 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)S/C1=N/c1ccc(F)cc1 409240483 PZQOOCVQYWXWGM-OFSJXLMGSA-N 494.504 5.554 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S/C1=N/c1ccc(F)cc1 409243998 WCMCUCJBPHZWOY-LEHOGFJWSA-N 460.452 6.728 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)S1 409246494 BYSLLEALOAVUQF-UFFVCSGVSA-N 490.843 7.254 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409277740 BXZCTBFBGYLVHY-MRXNPFEDSA-N 482.968 6.065 30 40 JKEB CC[C@@H](C)Oc1ccccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409286834 ZWMJXMOTKNVFMQ-GOSISDBHSA-N 467.525 5.878 30 40 JKEB Cc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc(N2CCCC2)c1C 409299163 YVNTVIARWHJFES-UHFFFAOYSA-N 462.553 5.909 30 40 JKEB CC[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409303714 JIKNHXGZHKZLIR-QGZVFWFLSA-N 492.417 6.495 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1 409336203 QWOHWHUSFDGXID-HNNXBMFYSA-N 475.346 5.686 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409358347 DZLSGCKTTSAXQX-UHFFFAOYSA-N 492.592 5.956 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382702 HQRRAFRBDFUCFZ-SSGLAOATSA-N 461.949 5.785 30 40 JKEB CN(C)c1ccc(C2=C(c3ccccc3)C(=O)[C@]3(c4ccccc4)C[C@]23c2ccc(N(C)C)cc2)cc1 1584190 HJRTVAPZBOOSTE-SZAHLOSFSA-N 484.643 6.592 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 2348235 NNHCVBNQECXQBB-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB Cc1cccc(/C=N/n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 2371519 YAIBZVSCHOTENI-MKWQWOMNSA-N 476.584 5.108 30 40 JKEB Cc1sc2nc(SCC(=O)N(CCC#N)c3ccc(F)cc3)n(-c3ccccc3)c(=O)c2c1C 2622848 IRPPVPXMCAUBAH-UHFFFAOYSA-N 492.601 5.242 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(CC)cc2)cc1 2729654 AOUGUJSAOGGWTF-DSTPSKMHSA-N 455.627 6.686 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 4064377 NTWXEIZCCDYBPK-AREMUKBSSA-N 461.558 5.195 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1 6296903 XEYZNRIUVYNJLO-NYFMKLKXSA-N 486.615 7.269 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O 8449013 YLCBWSTYPXLNQV-UHFFFAOYSA-N 451.563 6.183 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 8739085 QYHVYZQASXHUMS-VWLOTQADSA-N 456.542 5.382 30 40 JKEB Cn1c(Cc2ccccc2)nnc1Sc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 8816199 XHGJOFPEHSWGNP-UHFFFAOYSA-N 450.571 5.108 30 40 JKEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)oc2c1 9186436 YQKPSUATVRUJJE-UHFFFAOYSA-N 464.949 5.092 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)sc2c1CCC2 9208001 JXCSRGLNPYEXRN-UHFFFAOYSA-N 477.640 5.072 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1 9215673 OAUZLVPBLLINTE-NTRYICDMSA-N 472.636 5.048 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 9271202 RSCNAEDGYRAPSE-CZNAVJSXSA-N 494.632 5.025 30 40 JKEB O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2F)S1 9428470 VXWPKOWCPJEGOU-VXDNOLEKSA-N 499.970 5.821 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OCc1ccccc1 12349630 QGUOICHDBYBNHE-NDEPHWFRSA-N 483.564 6.204 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 14133429 OFXTXKLHGTYSTP-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB CCOC(=O)CN1C(=S)N(c2ccc(C)cc2)C(=N/c2ccc(C)cc2)/C1=N/c1ccc(C)cc1 17140983 DGILOWCYHHMIJH-ZWLBOMAASA-N 484.625 6.042 30 40 JKEB COc1ccc(Br)cc1/C=N/N=C1/SCC(=O)N1Cc1cccc2ccccc12 31885679 FNJSEMYFEHWMBC-OGADNQTASA-N 468.376 5.076 30 40 JKEB COc1ccc(-c2csc(N/N=C3/C[C@@H](c4ccccc4)Oc4ccc(C)cc43)n2)cc1OC 31937031 BKXPULAVRGOJAE-FGWAUOBPSA-N 471.582 6.476 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCC4)c2C#N)C1 33600665 LZVVKTKMDMWFNZ-LBPRGKRZSA-N 494.608 5.799 30 40 JKEB N#Cc1ccc(Oc2ccc(C(=O)OCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1C#N 35140466 NKQKAABHNJCJRV-UHFFFAOYSA-N 491.459 6.280 30 40 JKEB N#Cc1cccc(Oc2cccc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)c2)c1C#N 35140534 ZLRWXRJMUAYMKP-UHFFFAOYSA-N 491.459 6.280 30 40 JKEB CCCCOc1ccc(-c2cc3c4nnc(SCc5cccc(C#N)c5)n4ccn3n2)cc1 67260687 DESUSUXNPAFZFK-UHFFFAOYSA-N 454.559 5.387 30 40 JKEB COc1ccc(/C(=N/Nc2ccccc2)[C@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1 73295846 GHICATZYFRPCNE-NDEDVXIOSA-N 478.548 6.216 30 40 JKEB CCCCCCCCCCCCOCCOCCOCCOCCCCCCCCCCCC 77921780 NOPRXCGOBDRKKE-UHFFFAOYSA-N 486.822 8.895 30 40 JKEB COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C\c4cc(-c5ccccc5)n(C)n4)C(=O)[C@@]3(C)CC[C@@H]21 95101259 IFMNPHXKQINIIN-NRLKPETBSA-N 452.598 6.214 30 40 JKEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N\c3ccc(Cl)cc3)S2)cc1 100107188 TWQUPFJDEWSWDO-NHUUCQDUSA-N 493.972 5.199 30 40 JKEB Cc1ccc(-c2noc(-c3s/c(=N/C(=N/c4ccccc4)c4ccccc4)n(C)c3N)n2)cc1 102478822 LLMYMFLOUICAJS-AONNFSPLSA-N 466.570 5.373 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)ccc1OCc1ccccc1 102698434 ZAJZGURVEKVQNQ-CZNAVJSXSA-N 496.588 5.652 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 102720031 NJMNVSIBDMZZFL-MOBKVPTQSA-N 474.969 6.138 30 40 JKEB Cc1cccc(/N=c2/scc(-c3ccc(-c4ccccc4)cc3)n2/N=C/c2cc(C)ccc2C)c1 102959522 RHHVSXJCPGDMDH-XBZILATGSA-N 473.645 7.923 30 40 JKEB CCCCCCCCCOC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12 248246712 HHHLULUHBGEEKM-HNRDJRCMSA-N 466.659 5.999 30 40 JKEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1 408560113 AWPKWIPERQDDFZ-UHFFFAOYSA-N 483.707 6.448 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(C)cc(C(F)(F)F)n3)c2C#N)C1 408582001 KVAMOYXKXYNJGZ-CYBMUJFWSA-N 482.597 6.009 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408594532 IARWPPVYQSQBQF-STBIYBPSSA-N 471.513 5.723 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)nc1 408750897 TVNANCDTZAIXPU-JAHAZDFLSA-N 486.142 6.628 30 40 JKEB C#CCOc1ccc(Br)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 408814754 GKMVIRSLGZYYSV-MHZLTWQESA-N 486.409 6.924 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(OCC)c1O 408873815 XDTDJZOBTBLUOM-PLRRXQLKSA-N 476.642 6.702 30 40 JKEB CCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cccc1OC 408912207 MJICWZBKCJTJKH-LYAUUULDSA-N 472.610 6.249 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C(=O)N1CC 408928343 AEVLUYHNMHCMEA-GHOKYJMYSA-N 460.386 5.756 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C(C)C)c(OC)cc2C)S/C1=N/c1ccc(N2CCCCC2)cc1 408930628 ZRZSUKBSVRKDSE-PTGCCOHDSA-N 477.674 6.741 30 40 JKEB O=C(O)c1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)cc1 408931404 LFOKPTJKWAYECF-JVWAILMASA-N 495.373 5.314 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(C(=O)O)c4C)N(C)C3=O)c2C)cc1C 408932377 WKLNNWQAFDRJCS-BZKQUJQUSA-N 473.598 5.951 30 40 JKEB COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(I)c1OCc1ccccc1 408955761 PEZFKVOPCWHQLZ-BRJLIKDPSA-N 486.309 5.711 30 40 JKEB CC(C)(C)[C@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)CCCc1ccccc1 409002485 NTPBREXAJMAEGG-QGZVFWFLSA-N 456.402 5.165 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1Br 409017242 FJETZFONDSGGBT-RSYJBZMQSA-N 473.186 5.058 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c2C#N)C1 409114926 DZXMDDIUEVGKFP-ZQSIGOJWSA-N 453.611 6.438 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3ccc(-c4cccc(C(=O)OC(C)C)c4)o3)C(=O)N2C)cc1 409155308 IGHXXHFSFBOFNI-CMNMZUORSA-N 460.555 6.054 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)ccc1OCc1ccc(Br)cc1 409203496 XMBTUVZAAFHPSW-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C)cc1 409214303 SIUDMKRTQBRTPC-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(C)(C)C)ccc2ccccc12 409306137 PKCZLPOQXUZZMV-UHFFFAOYSA-N 478.390 5.928 30 40 JKEB CCOc1ccc(-c2ccc(C=Nn3c([C@H](C)CC)nc4ccc(Br)cc4c3=O)o2)cc1 409311640 GRKOAMUORYUCQG-MRXNPFEDSA-N 494.389 6.213 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c(Cl)c1 409319430 GAXSNPBMZLJGIP-UHFFFAOYSA-N 497.176 5.226 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCC 409340392 WJKVRJKDZYALJN-MOSHPQCFSA-N 460.020 6.272 30 40 JKEB C#CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1OC 409348467 SUXJJGDDCHEVLT-VCHYOVAHSA-N 450.368 5.420 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N(c3ccc(Br)cc3)C2=O)o1 409349024 UCUWULNTFTYKQC-YBFXNURJSA-N 467.369 5.987 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(OCC)c1OCC 409356030 FCTPYVZWTSHNQN-HZHRSRAPSA-N 494.613 5.504 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)c3ccccc32)o1 409394077 VGYJUIKNYFJAKF-UUYOSTAYSA-N 491.956 5.614 30 40 JKEB O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)Nc1ccc(F)cc1 1531383600 NSTXGDCSYUKSPM-FDAWAROLSA-N 492.510 5.102 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 1413473 ACBLZXKGACEKBF-XMMPIXPASA-N 491.374 6.296 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 2190918 XZIFMZBKNHGSCB-OYHNWAKOSA-N 459.658 5.468 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)c1cccc(Cl)c1)C(F)(F)F 2370521 XSHJJMIDAIUSMT-XMMPIXPASA-N 490.909 5.057 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)cc1OC 2426244 LJMUEVYRMOVPBI-UHFFFAOYSA-N 471.561 5.271 30 40 JKEB CCOc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3OCC)cc2)cc1 2854177 AOBPBEWUYQKIDR-VDTYKYKFSA-N 462.593 7.576 30 40 JKEB Brc1cccc(/C=C/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 2893041 UWUCTMWARNTCRM-LRDKQWDDSA-N 453.339 7.826 30 40 JKEB CC1=C(C/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 3831331 MBWXNTAXLNYFJB-KSVLJPARSA-N 450.707 9.158 30 40 JKEB endogenous,world CN1/C(=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21 4089400 UIOVZBXRKDFYEZ-SMTACHQSSA-N 478.042 6.557 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccc(C)cc3)c2C#N)cc1 6245225 DDLVYUXIGRVBJE-FQEVSTJZSA-N 479.605 6.724 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)c1 8744136 NFEJKWAFVBTTMR-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 8820872 WLGAIKNBVCCFKG-XKZIYDEJSA-N 468.937 5.958 30 40 JKEB N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 8871144 VNGZRLOISOGXRV-XMMPIXPASA-N 468.601 5.572 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 8903330 DLMQAMCWUDKUPW-HXUWFJFHSA-N 493.447 5.266 30 40 JKEB N#Cc1c(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)cc([N+](=O)[O-])c2O)sc2c1C1CCN2CC1 9232926 NITIONXQJQTXPL-IPPBACCNSA-N 488.613 6.149 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9354478 SQJFVPKAXPOZGM-PPHZAIPVSA-N 481.548 5.353 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(F)c1)N(C(=O)c1ccccc1)c1ccccc1N2 9380271 BBMHXUFVRPPGDD-DLLPINGYSA-N 488.562 7.040 30 40 JKEB O=C1/C(=N\Nc2cc(Cl)ccc2Cl)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 9425549 RBACYQCBRDGQEJ-IADYIPOJSA-N 492.391 6.336 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1 9461633 LFWSAMPENLOPQA-QHCPKHFHSA-N 458.470 5.301 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)s1 9510629 DPNGNOZCPKWKHB-FPTDNZKUSA-N 475.570 5.076 30 40 JKEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1cc(Cl)ccc1Cl 12275820 NHEIHJBCYPOKGF-ULJHMMPZSA-N 475.317 5.216 30 40 JKEB C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O 12805049 RIRWKKOYISTMFY-UHFFFAOYSA-N 455.992 5.055 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(OC)c3)sc2c1 13549018 WHQSBGJRJMAKAH-OAQYLSRUSA-N 460.511 5.243 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)oc(-c2ccccc2)c1-c1ccccc1 14408516 UESFWUTYHMOFIH-VTNSRFBWSA-N 492.918 7.847 30 40 JKEB Cc1c(CCOC(=O)C(c2ccccc2)c2ccccc2)sc[n+]1CC(=O)c1ccccc1 15906002 PBXDNUDBNCRBKZ-UHFFFAOYSA-N 456.587 5.145 30 40 JKEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 15911951 NCUSPBJQGPTPHG-DEOSSOPVSA-N 497.378 6.092 30 40 JKEB C(=N\n1c2ccccc2c2ccccc21)\c1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1 33246186 QPNVJLSKXMOZLW-NRYMNODQSA-N 462.556 7.667 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc2cccc(OC)c2o1 33629194 DRYQTYDNWSUDSI-UHFFFAOYSA-N 470.554 5.770 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 35164626 CAHYEDJQMRAWMB-RUZDIDTESA-N 493.604 5.465 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35165017 KEELZUDTRWPZKO-NDEPHWFRSA-N 494.591 5.868 30 40 JKEB COc1cc(/C=C2/CN(CC3CC3)C/C(=C\c3cc(Cl)c(O)c(OC)c3)C2=O)cc(Cl)c1O 62602458 DIIGHKVINQRUDW-BBAUMNPJSA-N 490.383 5.184 30 40 JKEB Fc1c(F)c(F)c(C(F)(F)[C@@](F)(Br)C(F)(F)Br)c(F)c1F 100473191 WUIPOYULXDZVKV-QMMMGPOBSA-N 457.887 5.522 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 102368621 CQRDVTOOXCRKHV-MOBKVPTQSA-N 491.613 5.558 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1 102374162 ROQMRNFDMAPCIA-MRJHHRETSA-N 452.894 5.050 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102611757 RRIVMHJYIHZOJN-JBCNATCCSA-N 482.414 5.548 30 40 JKEB Cc1ccc(O)c(/C(=N/CCCC/N=C(\c2ccccc2)c2cc(C)ccc2O)c2ccccc2)c1 104234056 JDNTVZJTGRMDDX-FMWAKIAMSA-N 476.620 6.870 30 40 JKEB Cc1ccc([C@@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4ccc(C)cc4C)N32)cc1 104715563 HGGNJCJWTDPBCW-RHJFACJQSA-N 462.475 5.891 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C[C@@](O)(C(C)(C)O)CC[C@]34C)[C@H]12 119163539 HFXIUQXSRMWQMD-ZFHGBSHQSA-N 456.755 7.530 30 40 JKEB COc1cc(/C=N\c2cc(C(=O)O)ccc2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408545101 ZBLFOYNLEVARQI-YKQZZPSBSA-N 486.568 5.658 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Br)c4)NC3=O)c2C)c1 408740629 HPFVRKHHGULXFQ-UUYOSTAYSA-N 480.431 6.365 30 40 JKEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1Br 408855145 DXCSYGDNHGXNBM-ZMFRSBBQSA-N 486.435 5.729 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccccc1 408873689 UVEABMLWBICJTH-KHDDYVBQSA-N 482.649 7.448 30 40 JKEB COc1ccc(C(=O)Oc2ccccc2/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1 408892271 YIIYLAXVDWMFSU-STZFKDTASA-N 464.930 5.459 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)NC1=S 408903597 UBNGDIIZTBINLI-PLRJNAJWSA-N 489.600 5.624 30 40 JKEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc1OC 408920494 JJXMNJSGVOLRIS-UHFFFAOYSA-N 483.608 5.916 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(Cl)c1OCC 408945573 WTEIJNBJXHCDEH-NSBSDQOHSA-N 487.043 8.023 30 40 JKEB Fc1cccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@@H]5C=CC[C@@H]54)cc3)cc2)c1 408946485 YUAOXHHKXILIEG-VEROYXRLSA-N 474.579 7.982 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1 409078198 GYYZEDPTLPOLBM-USFSGSQCSA-N 465.358 5.471 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1O 409079648 LIRHWURYBIMSFT-RYPKJOHWSA-N 466.603 5.887 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)S/C1=N/c1ccc(C)cc1 409158559 TZVNFACQAZCHFG-FIDUNROLSA-N 488.609 6.834 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)o1 409199733 JNUKHNIXYPCLQB-YBFXNURJSA-N 467.369 5.987 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 409216490 LWPRFHTWCCEMDS-ZVHZXABRSA-N 450.343 5.910 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1 409216618 JZJBDGRZQBLNIB-ZVHZXABRSA-N 455.308 6.086 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(Cl)cc1Cl 409283822 SBBJAJFBGLEENJ-UHFFFAOYSA-N 462.258 6.271 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(F)c2)o1 409292483 UGGRQEVWIUULDF-UHFFFAOYSA-N 468.326 5.738 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)C)ccc2ccccc12 409295635 OVPSDDPLWFOEMZ-UHFFFAOYSA-N 464.363 5.544 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 409315632 KBGONXCSBPCRMF-AWEZNQCLSA-N 484.781 6.468 30 40 JKEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 409320044 BEBHQOXSIOXKAB-LBPRGKRZSA-N 478.774 5.312 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Cl)c1 409322936 LXVLOLCIFHSXOQ-LBPRGKRZSA-N 476.758 5.133 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409346372 LAVBTZSQEXKITB-IBGZPJMESA-N 477.634 5.118 30 40 JKEB C=C(C)COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1 524731742 JAZAIZSBPPBOEG-HHHXNRCGSA-N 483.612 5.843 30 40 JKEB biogenic C/C(=C\C(=O)[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@]1(O)CC3)C(C)(C)O 618005570 BUHGQCWMNSHDMH-DSSXXARWSA-N 472.710 5.744 30 40 JKEB biogenic,in-vitro CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(Cl)c(C)c1 1531225067 IOCPRSPNFJXUIA-PJAVDKHJSA-N 497.824 6.307 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1Br 1531255758 MDKPVPXSJTVMCR-JHAVZTMOSA-N 463.173 5.317 30 40 JKEB CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=C(C(=C4C=CC(=[N+](C)C)C=C4)C[C@@]21C)C1=C(C=C(O)CC1)CC3 1560410790 OAYSLHAYZDELSC-BKHJTQGXSA-O 474.621 5.456 30 40 JKEB N#Cc1ccccc1Sc1ccc(N2C(=O)N[C@@H](c3cccc(C(F)(F)F)c3)C2=O)cc1 1615056535 ZVXRFGATNLQAQN-FQEVSTJZSA-N 453.445 5.526 30 40 JKEB C=CCn1c(SCC(=O)c2ccc3ccccc3c2)nc2scc(-c3ccc(C)o3)c2c1=O 719625 JMMAIYCNLRBIHN-UHFFFAOYSA-N 472.591 6.341 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)cc(OC)c1OC 1434783 COGPFKUTHOWVOQ-YVORESIASA-N 492.522 5.970 30 40 JKEB COc1cccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 1456273 BKATUEUKQNGGGU-UUOWRZLLSA-N 451.588 5.318 30 40 JKEB C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OCc1ccccc1)Nc1ccccc1-2 2094638 JURPCNKKLIQBRR-DEOSSOPVSA-N 489.000 6.552 30 40 JKEB CCc1c(C)sc(NC(NC(=O)CCc2ccccc2)(C(F)(F)F)C(F)(F)F)c1C#N 2345951 HMGSVTDLVSPZQZ-UHFFFAOYSA-N 463.447 5.472 30 40 JKEB CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(C)c1 2447085 QTAVNMAGOJPIID-OGLMXYFKSA-N 452.562 5.374 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1 2624190 KDHZUAJRLOORAP-UHFFFAOYSA-N 471.561 5.421 30 40 JKEB CCn1c(-c2ccccc2)c(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c2ccccc21 3343222 DDAWZUYEVLPKJV-JQIJEIRASA-N 494.547 5.678 30 40 JKEB Cc1ccc(CSc2nc3ccc(/N=C/c4ccc(Br)cc4)cc3s2)c(C)c1 3668967 GVSUPVVVEJPOKS-DHRITJCHSA-N 467.457 7.719 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(CCc3ccccc3)C1=O)S2 4092315 VOUUGHRMUYEOGU-GZCDXWOBSA-N 487.650 6.220 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3c4ccccc4cc4ccccc34)nc(-n3nc(C)cc3C)n2)cc1 8385125 TWOHMAVMJPZSMK-FDAWAROLSA-N 498.594 6.479 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3OC)NCC)C2=O)cc1 8396259 CQVDCPOBGKBTEJ-HSZRJFAPSA-N 483.634 5.317 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1 8766743 OBKLFTRSMQPSCU-WRONEBCDSA-N 486.999 6.659 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8922670 QNZRRTAROZKUMM-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3OC)sc2c1 9270733 ZLZPLSUGNJFRFZ-OAQYLSRUSA-N 476.510 5.080 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C 9271557 UJWZGLKEPRSCEB-LJQANCHMSA-N 494.569 5.302 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1C 9370552 YFTXGLIWXRIZEG-VWLOTQADSA-N 456.542 5.347 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)cc1 12641691 QWAMNCVAANZPLI-NRFANRHFSA-N 453.947 5.231 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(C(C)(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 13591091 XLRCXNYMFFLEMA-QHCPKHFHSA-N 471.641 6.641 30 40 JKEB COc1ccccc1CN/N=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 20761491 HSUSGWWJMAVEDQ-AFUMVMLFSA-N 455.352 5.169 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2c[nH]c3ccccc23)c(OC)c1 22748712 HRWGCIRYXNHPDW-CQGGRAHPSA-N 490.563 5.951 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)cc1 36611852 OCICQYJUXQDFSX-OAHLLOKOSA-N 454.861 5.106 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 44858826 FTUBLBJCKSCQHK-QHCPKHFHSA-N 476.964 5.456 30 40 JKEB C=CCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1 59435460 LJRKZKSQZJEKLD-JMZGHDDKSA-N 459.977 5.672 30 40 JKEB C#CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95572293 WAFZCVHWPIEKKN-ODLWIBRJSA-N 494.760 7.181 30 40 JKEB CCCCCCCc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 97995371 CJJKGSISWRYMPR-MUUNZHRXSA-N 485.624 5.967 30 40 JKEB N#Cc1cccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC[C@@H]2c2cccc(F)c2)c1 98212683 WVTRIRSWSMTARI-XMMPIXPASA-N 475.520 5.559 30 40 JKEB CCCCCCCCCCCCc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1 100262477 JKEWLJCBZFQCOP-UHFFFAOYSA-N 460.691 8.262 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(C)cc3)sc2c1 102522438 ZWUJYXOLBSSECP-MOBKVPTQSA-N 474.538 5.531 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(N(C)C)cc1 104082461 NNPRSQXKYAEQIU-WNAAXNPUSA-N 451.721 6.487 30 40 JKEB CC(C)COC(=O)c1ccc(/N=C\c2ccc(/C=N\c3ccc(C(=O)OCC(C)C)cc3)cc2)cc1 104288885 FZFMLVRMAJJQOL-KUUUIRGPSA-N 484.596 6.813 30 40 JKEB COc1cc(/C=N/c2cccc3ccccc23)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543226 NVRSZTJKWKMUFN-RUMWWMSVSA-N 478.592 6.804 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccccc1 408594642 UONKMCRMOUMAMQ-VULFUBBASA-N 451.320 5.459 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)c2C)cc1 408772668 QGHOPCGCEDXQGC-OQJTVLEQSA-N 463.606 7.211 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1CC=C 408818031 MQJVWWLBTOHYHE-RGEXLXHISA-N 454.345 5.431 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2 408844222 CPAWOBBAVHEOBX-FDVSRXAVSA-N 495.431 8.197 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408871210 YLMQQQNAGAXCEI-IEPPUROZSA-N 455.023 6.921 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OC(=O)c1ccc(C)cc1 408886325 JYEUVXKOJDKGTJ-KQWNVCNZSA-N 458.539 5.505 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC 408910626 XJYATVSVMYSKMQ-BJSLTOBYSA-N 489.553 5.977 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)ccc1OCC(C)C 408911338 MZYRUASVWAQJGW-GZFRWTSMSA-N 452.620 6.361 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3cccc(C)c3)c3ccccc23)S/C1=N\c1cc(C)ccc1C 408914751 XKFDBDSUQYSHJM-RTPUTHBDSA-N 493.676 7.547 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1 408932840 ZWERLHPJSMUZSU-RDRPBHBLSA-N 493.991 5.343 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1O)C1=C(CCCC1=O)N2Cc1ccccc1 409031714 KLPPEEUHJYVGFA-UHFFFAOYSA-N 468.380 6.313 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)S/C1=N/c1ccc(Cl)cc1 409076389 AVJAXFPPNLQKRE-HQKGYENSSA-N 477.029 7.241 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(C(=O)O)cc3)c2C(=O)Nc2ccccc2)C1 409080806 OHFUIXRHHRECDF-OAKYDWFHSA-N 460.599 6.600 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1 409088138 DPKZUMVZOFLESL-MLPAPPSSSA-N 485.559 5.760 30 40 JKEB C=CCN1C(=O)S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409096012 JJGQQAVSJSPGJP-HYARGMPZSA-N 480.383 6.404 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409171440 BJJBPXPTKQFFKN-FSJBWODESA-N 495.387 6.681 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1cccc(F)c1 409208764 BYTPAVBZDCKJEX-FLSMQFACSA-N 456.583 5.893 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc(F)cc1 409209820 GIVPQGUITYAOFZ-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409210145 FCVGBTBBBZHWRD-VULFUBBASA-N 483.362 6.702 30 40 JKEB C=CCOc1c(I)cc(/C=N/c2ccc(C)c(Cl)c2)cc1OCC 409217870 XUZYPPJUKNUUET-WSDLNYQXSA-N 455.723 5.967 30 40 JKEB C=CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1OC 409281773 ODGPLLLQRNSBPT-UHFFFAOYSA-N 496.405 5.662 30 40 JKEB Cc1cc2c(cc1C=Nn1c(C3CCCCC3)nc3ccc(Br)cc3c1=O)OCO2 409309972 OSCAVLSDZPVKAI-UHFFFAOYSA-N 468.351 5.126 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 409324755 UXKBZCHULCBOKE-UHFFFAOYSA-N 470.754 5.907 30 40 JKEB O=C(O)c1cccc(COc2cccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2)c1 409403344 LCYKPKWWNKCDPW-UHFFFAOYSA-N 475.504 5.223 30 40 JKEB C#CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531319244 IPVJSWXPGCJZRZ-XHCMJAMOSA-N 472.770 5.220 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C(C)C)c2ccccc12 1531339532 VOGQNIFACJWBNC-JFLMPSFJSA-N 479.422 6.228 30 40 JKEB C=C1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3OC(=O)c3ccccc3)[C@H]12 2049238343 IQNLADADEQVSMP-JJMXYTRUSA-N 450.619 6.353 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc2ccccc12 703207 GWDSTERLNAOLKV-XHCCPWGMSA-N 484.596 5.083 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c2C#N)C1 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FIDVSCXGERRITE-PQHDRGKASA-N 483.634 5.635 30 40 JKEB CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc1 9111189 JBHBEXNGSREJNZ-LGGPFLRQSA-N 455.577 6.651 30 40 JKEB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1ccc(C#N)cc1 9176106 CFHSQVLFJFFDOM-OAHLLOKOSA-N 460.946 5.030 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9425045 LNUZLRXBAPQZSH-XMMPIXPASA-N 494.519 5.483 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9508015 PBXWSNHBHZXCBW-OAQYLSRUSA-N 489.509 5.451 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CCCC3)cc1 9907652 ZIOBLJZDRRECES-CVKSISIWSA-N 450.560 5.656 30 40 JKEB Cc1ccc(N2C(=O)[C@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C 13514106 JXBAWLBWOISSKN-QHCPKHFHSA-N 476.520 5.086 30 40 JKEB COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1ccc(Cl)cc1Cl 13858372 JJERCASITQPZGO-UHFFFAOYSA-N 464.280 5.218 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1c(C)cccc1CC 14134222 QJZAHYYETQRAPZ-UHFFFAOYSA-N 478.662 6.077 30 40 JKEB Cc1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc2c1 16348448 KIRSNPTZTUAZCI-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 16735529 PIFPMCNTPDRNDU-RUZDIDTESA-N 498.620 5.086 30 40 JKEB C=CCOc1ccc(-c2nc3s/c(=C\c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(=O)n3n2)cc1 16736468 MJGDQKGLCDIMTR-JWGURIENSA-N 489.641 5.231 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1-c1ccc(F)cc1)c1ccc(F)cc1 16741561 KRPGFJCKMJCXTK-LGJNPRDNSA-N 479.468 5.695 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(Cl)cc2)OCO4)cc1OC 18199974 QXUHITFRZLABJI-SOKVYYICSA-N 489.955 6.044 30 40 JKEB CCCCOc1ccc(/C(CCCCCCC/C(=N/O)c2ccc(OCCC)cc2)=N/O)cc1 21487051 OCBCIHRNVFQKBS-JOKXDOCYSA-N 468.638 7.442 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@@H]2c1cccs1 21722650 RISIXZIJKNSQDZ-JOCHJYFZSA-N 464.616 5.460 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 35981158 MILXDAKWVSPOIY-MJECEPGDSA-N 484.423 6.697 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 38811636 YEKUREUPHOHRBM-BXDKPDDESA-N 469.710 7.559 30 40 JKEB biogenic CCOC1=C2C(=C(N(CC)CC)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C(F)(F)C1(F)F 68568580 UKTTUCWOXGYCBQ-UHFFFAOYSA-N 465.278 5.712 30 40 JKEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)c(Cl)ccc2s1 72230153 VETUHUGIEFAJGJ-UHFFFAOYSA-N 470.042 5.843 30 40 JKEB FC(F)C(F)(F)C(F)(F)C(F)(F)COCOCC(F)(F)C(F)(F)C(F)(F)C(F)F 95676264 WRQVEYLQVQPLKN-UHFFFAOYSA-N 476.151 5.319 30 40 JKEB CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC 95676711 VNTXONBESJNLBI-UHFFFAOYSA-N 454.736 8.695 30 40 JKEB CCOc1ccc(C(=O)/C=C2\Nc3ccccc3N\C2=C/C(=O)c2ccc(OCC)cc2)cc1 100930529 DKYDIXRFERKMLU-MFYXSQMNSA-N 454.526 5.855 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102862329 AWLSWURGSZHBDC-JBCNATCCSA-N 476.941 5.585 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 102875428 MMFFFBPVZRFRQZ-MOBKVPTQSA-N 481.335 5.578 30 40 JKEB C/N=c1/scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cc(Br)c(O)c(OC)c1 103371908 AESAXHPUGQIZNG-GMOLTBBGSA-N 487.206 5.413 30 40 JKEB O=C(O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1 103621674 OSQMSFFQFBLXJV-NKXCCORXSA-N 466.518 6.453 30 40 JKEB CCOc1cc(OCC)c(/C=C2/S/C(=N\c3ccc(CC)cc3)NC2=O)cc1Br 111426828 XKOCKQOWBSUWPL-UDWIEESQSA-N 475.408 5.701 30 40 JKEB CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc21 208452630 GAAGKHMMKQKCJD-SXFDALKKSA-N 479.649 7.435 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 408530203 JAPGPZLNLIEFKS-WITODYBWSA-N 488.612 7.277 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OC(C)=O 408758839 SGBMUEIGZKZIHZ-YVLHZVERSA-N 495.782 5.318 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccccc3C(C)C)c2C)ccc1I 408786995 PLRCKCLYIYUOHQ-AFUMVMLFSA-N 456.371 6.881 30 40 JKEB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/c3ccc(F)cc3)o2)cc1 408816678 WMPPBPUXMXTNGE-OGLMXYFKSA-N 462.546 5.869 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1Br 408846932 KRMGHZGSBCVCQH-ZMFRSBBQSA-N 487.419 6.062 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S/C1=N\c1ccccc1 408906491 BZCZBNMVFMOKRI-VFXBUSALSA-N 468.553 7.451 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)S/C1=N\c1ccc(C)cc1 408908487 AAEGIXVQGLMNNV-KBYIAWMASA-N 493.028 6.860 30 40 JKEB COc1cccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1OCC(C)C 408914819 WHFPSDZZWIXJDR-BDOZFWBASA-N 458.583 6.539 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408931370 KUQYHOHYZPWVST-FDVSRXAVSA-N 485.462 6.376 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccccc3OCc3ccccc3F)cc1)N2 408945615 XCWOIQKNSDCYHE-TUDNLULBSA-N 488.606 8.290 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)S2)cc1 408955095 WCEXXDPYQJHGOE-YDZHTSKRSA-N 482.005 6.046 30 40 JKEB CC1=NN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C(=O)/C1=C/c1c(C)n(C)c2ccc(C)cc12 409030962 FWEICFVAHFZEBU-XYOKQWHBSA-N 483.387 6.176 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)o1 409090279 LYVGKRPGAHFBCQ-FYDYWCEBSA-N 463.559 6.698 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409209037 FGSHCFCCOQQSOY-WYMPLXKRSA-N 459.727 6.649 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409212444 MHZSNEHDQNKJBE-KVSWJAHQSA-N 491.802 7.040 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2F)S/C1=N/c1ccc(OC)cc1 409231138 IEQXUTIMWZZWGB-AOFZEWBLSA-N 462.546 6.037 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(OCC)c1OCC 409252403 XQQSXKCTUNFBCE-YAHVQSTDSA-N 454.567 5.976 30 40 JKEB CCn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409284628 VCZZKVBUTBZKGQ-UHFFFAOYSA-N 460.459 5.939 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC(C)C)c2)cc1C(C)C 409284805 RTLWEDLKBHEKHS-UHFFFAOYSA-N 483.612 6.563 30 40 JKEB Cc1ccc(Sc2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1 409289408 GHOIHQCLDUJQDH-UHFFFAOYSA-N 454.349 5.402 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(Cl)c1 409305262 UKIXUSLROFVOJE-UHFFFAOYSA-N 483.193 5.699 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(F)c(N2CCCC2)cc1C 409323244 ZYJINIDZKOVHRI-UHFFFAOYSA-N 485.401 5.432 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1 409325505 ZGNYAUZZEOZWQQ-UHFFFAOYSA-N 475.346 5.515 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2F)c1 409326675 MZFZVFWEPPVVCR-UHFFFAOYSA-N 494.364 5.712 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409343755 FGPPCLRAPFGQFY-XMMPIXPASA-N 491.661 5.445 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2ccccc12 409354202 ABHLCFORHMJWAK-UHFFFAOYSA-N 490.346 6.023 30 40 JKEB Cc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC#N 1531136075 SCZGOGKVCXWZNQ-VYYCAZPPSA-N 476.378 5.125 30 40 JKEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1OC 997711 IUPLNNRZJPUNFT-HHHXNRCGSA-N 482.580 6.161 30 40 JKEB CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 2083005 WLTNVLGKBUFFBN-DEOSSOPVSA-N 465.977 5.566 30 40 JKEB C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1Br 2084276 SCPVBAPRTVGAPD-MFOYZWKCSA-N 495.142 5.650 30 40 JKEB C=CCn1c(SCC(=O)N(CCC)CCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2250070 CQYISCSMWQMGCM-UHFFFAOYSA-N 465.663 5.205 30 40 JKEB COc1ccc(/C(=N/OC(=O)c2cccc(F)c2)c2nccc3cc(OC)c(OC)cc23)cc1OC 2348122 IRFSJYPOTWIHKB-JVCXMKTPSA-N 490.487 5.018 30 40 JKEB COc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1COc1ccccc1Cc1ccccc1 2791692 XUMDGQFHRDEMLA-WKULSOCRSA-N 498.530 5.646 30 40 JKEB CCc1cccc(C)c1NC(=S)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1 3191443 SWAGOOMXBBHAPV-UHFFFAOYSA-N 470.479 7.249 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 6090119 LDYJDVYOQDGHRL-UHFFFAOYSA-N 478.661 8.276 30 40 JKEB Cc1c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cccc1[N+](=O)[O-] 8831579 PUQJTDLRYAWSAR-ZDUSSCGKSA-N 456.593 5.114 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OS(=O)(=O)c4ccc(F)cc4)c3C)C1=O)cn2C 9423349 JASHUOCMAGSRCH-WYMPLXKRSA-N 493.512 5.018 30 40 JKEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3F)C2=O)cc1 9601113 AISJKFHADYICOS-PCKLGSBKSA-N 495.551 5.176 30 40 JKEB C=CCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nc2scc(-c3cccs3)c2c1=O 9634863 VEZLYSQFQRYMJY-ZDUSSCGKSA-N 484.653 5.106 30 40 JKEB Cc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)c1 9850731 WOXDWDRSBJKJKA-PNJMJVHGSA-N 461.562 5.337 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(CC)c2)nnc1-c1ccc(Br)cc1 10609373 VUENIVMKEFAYSC-UHFFFAOYSA-N 457.397 5.187 30 40 JKEB COc1cc(C(=O)Nc2ccc(/C(C)=N\OC(=O)Nc3ccc(C)cc3)cc2)cc(OC)c1OC 13509893 PLWDHVHXXCAPRX-RHANQZHGSA-N 477.517 5.246 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 14133457 HKNZZVUTCUKABT-UHFFFAOYSA-N 493.658 5.203 30 40 JKEB COc1ccc(NC(=O)COc2ccc(/C=N/N(Cc3ccccc3)c3ccccc3)cc2OC)cc1 15978577 CVRLENKEPBHRJN-AJBULDERSA-N 495.579 5.762 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 16044158 FBRALVLZKSGSCM-PYAUOHCOSA-N 489.487 5.081 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 16732477 HWSLRFOVHQLKQL-QFIPXVFZSA-N 457.954 5.087 30 40 JKEB CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 17113629 MWHHWEMENGIVRP-JOCHJYFZSA-N 457.599 6.162 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cc([N+](=O)[O-])cc(OC)c3O)S/C2=N/c2ccccc2)cc1 17299798 YVXLGFUXYYGPPA-KPKWOQODSA-N 491.525 5.122 30 40 JKEB N#CC(C#N)[C@H](C1=C(O)[C@@H](c2ccccc2)C(=S)[C@H](c2ccccc2)C1=O)c1ccc(Cl)cc1 18044761 JHLGZEJHQPOMRM-WXFUMESZSA-N 482.992 6.419 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 20868217 LAFIINHLRGFALW-AREMUKBSSA-N 455.514 5.302 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1O 22571034 RMNGJXCIEGDQLO-CTOFZRSPSA-N 462.615 6.616 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 25181301 VRCBANIQGGVFMQ-AREMUKBSSA-N 497.079 6.519 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)c(Cl)c1 28615397 KUICHUAFAPNJBV-NPGCFZLRSA-N 488.078 6.821 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OC 33363972 IOMOXVJUOMBDNS-HVSIYQNKSA-N 493.028 7.173 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 35973772 INNQNHQEXVCSJO-RKQHAZBESA-N 458.602 5.456 30 40 JKEB C(=N/Nc1nc(-c2ccccc2)c2ccccc2n1)\c1cn(-c2ccccc2)nc1-c1cccnc1 46085361 BBMJGJSXJFMKEL-ZCTHSVRISA-N 467.536 5.991 30 40 JKEB CCCCCCCCCCCCCCOC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H](O)c1ccccc1 70665674 HRIMUOJUPCUAIQ-IHLOFXLRSA-N 495.704 6.692 30 40 JKEB biogenic COCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1ccc(OC)c(Cl)c1 96402037 ZYIBCPYNNMCBTG-FAXOLUSMSA-N 451.375 5.643 30 40 JKEB CCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 97951220 PSPGBYBRADQCNN-JDXGNMNLSA-N 470.613 7.287 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1)c1cc2ccccc2o1 98087273 KQKLKVGCFHOOCP-BRJLIKDPSA-N 469.722 6.557 30 40 JKEB COc1cc2c(cc1OCc1ccccc1)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2 100403428 WFVLOAOZVBVDEA-WGOQTCKBSA-N 453.582 5.852 30 40 JKEB in-vitro O=C(/C=C/Nc1ccc(OC(F)(F)F)cc1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 100409232 SSAKXBFFJGCJBE-ZHACJKMWSA-N 482.285 7.280 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)cc1 100834458 LMGQCCOBAPZSKH-XLNRJJMWSA-N 484.643 5.678 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 102719569 BJIJTEDDNBIVRB-MOBKVPTQSA-N 458.514 5.624 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 102802998 UCFCCAKXGIBIFM-MOBKVPTQSA-N 490.537 5.095 30 40 JKEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2Cc2ccco2)cc1 102961626 RMXDNASGFASTAY-JXDROGBKSA-N 483.977 5.411 30 40 JKEB CCO/C(=N/c1ccc2ccccc2c1)SC(c1ccccc1)(c1ccccc1)c1ccccc1 104229413 XXMFDBJCIDYYMV-FPODKLOTSA-N 473.641 8.589 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N/c4ccccc4)N(CCCOC)C3=O)cc2[C@@H](C)CC1(C)C 223580933 ZXSRGROFORIVPE-IEMRBVLGSA-N 491.701 6.748 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223604834 RKWLZPVQZZSTRV-KWTNVIGGSA-N 491.701 6.746 30 40 JKEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCC2=CCCCC2)S1(=O)=O 224577749 VTJYAXOZLUNHNN-UHFFFAOYSA-N 469.006 5.052 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1Cl 408702417 CBXZYWQAZOZQLK-HXUWFJFHSA-N 492.797 5.496 30 40 JKEB COc1c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] 408721083 KHQZFGLNMSXOBI-AXBKCQHESA-N 476.470 5.320 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C)cc4)c(OC)c3)S2)cc1 408755406 LCVXIKUBVIHQOE-IWIPYMOSSA-N 493.028 6.690 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408761637 AGLZUVKGXIUIPX-NDENLUEZSA-N 473.392 5.477 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Cl)c1OC(C)C 408799854 IMZZGQUWOFLWKT-MBTHVWNTSA-N 489.081 6.889 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1Cl 408800595 NVQUWZOQGJPVMV-PXLXIMEGSA-N 488.927 5.150 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N\c1ccccc1 408864109 SHJVFNLTKVZEPP-VPQZLOJSSA-N 471.420 6.337 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@@H]4C)C3=O)c2C)cc1 408864408 ZWBWXRWTFILKQL-WQANADMTSA-N 499.680 7.285 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S1 408869565 SKEWOWSMXPDPBH-FMCGGJTJSA-N 475.957 5.691 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1O 408884248 XKYHUIBRSBJBBD-UJFZXMHFSA-N 456.995 6.237 30 40 JKEB C=CCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cccc1OC 408910237 GKPLSZZUOXXCMM-FFTYPLOUSA-N 462.615 6.505 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408912642 RKDILEBMPQTOSG-KALUYTGESA-N 495.750 6.374 30 40 JKEB CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OC 408924837 RJLSCNDKRPMXKO-UHFFFAOYSA-N 486.052 6.453 30 40 JKEB Cc1cc(C)c(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C(=O)N2C)c(C)c1 408960340 FCMDHIVSIMZEOK-DZQSAGIVSA-N 460.555 6.112 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OCC)c(O)cc2Br)C1=O 408999528 UUZUYXKPZBGGSC-WQRHYEAKSA-N 490.375 5.097 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)O 409086348 ZFJGTGWSVHBYNZ-SRVANGTOSA-N 494.956 5.621 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409160173 SXCJQGOKXBYOKI-KEBDBYFISA-N 455.322 6.362 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)sc2c1C1CCN2CC1 409210098 DPQCEWVSFLTRKO-VTNSRFBWSA-N 472.617 7.224 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)S1 409230254 XUBWTANNCHGTEE-LPYMAVHISA-N 479.945 6.027 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S1 409244529 FAULBPYXDOKZAJ-LPYMAVHISA-N 452.938 6.258 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(F)cc1 409254688 YBALOBKMXDCGDK-MNEJGJRCSA-N 455.558 6.453 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)CC 409285212 NBJITRLYYMXIJN-SFHVURJKSA-N 492.576 5.811 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409302879 GWOQXTIQQJBSKR-INIZCTEOSA-N 472.416 6.811 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409306431 PFLYCZVGECCTLO-UHFFFAOYSA-N 488.330 6.011 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409352870 FHHYHQGPAHDGPF-XMMPIXPASA-N 491.661 5.247 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409355674 DCYAHIFQHGKILI-QGZVFWFLSA-N 498.052 5.210 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Br)cc2)cc1Cl)Nc1ccccc1F 409384773 FHXVAMRQPJQHPR-BRJLIKDPSA-N 461.718 6.010 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2cccc(F)c2)c2ccccc12 409403595 MVJSEJNLYGCEEJ-UHFFFAOYSA-N 472.523 6.088 30 40 JKEB C=CCOc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385553 MWBNXYAKCSFGNW-JFLMPSFJSA-N 494.776 5.926 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414703 PNLNPSVFARJLOP-MHZLTWQESA-N 464.565 5.860 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)CCC(C)C)ccc1Cl 3443876 JKPCSGPLSMVVSQ-QGZVFWFLSA-N 483.461 5.929 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCCCC3 3483429 KWYPDPVQQSMQFK-MRXNPFEDSA-N 453.633 5.057 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)N2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4066752 HMHRLZCEKAQIIO-RUZDIDTESA-N 450.623 5.482 30 40 JKEB CCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)OCC)cc2)cc1 8383554 DJMLTASXHIZBGN-FCHUYYIVSA-N 498.616 6.133 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3ccco3)c2c1=O 8668690 GQGZREKXCSZHKE-OAHLLOKOSA-N 479.583 5.226 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 8818406 HKZNNBUAIMSYCL-SANMLTNESA-N 470.569 5.771 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1 9186462 ADWSCRBXTZYUJF-JOCHJYFZSA-N 456.523 5.396 30 40 JKEB N#Cc1c(SCC(=O)NCCc2ccccc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2 9246643 UUUYONVUCCVBNN-UHFFFAOYSA-N 462.018 5.603 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Br)cc3)ccc2O1 9324674 YRPJLPAOBXMXFF-HXPMCKFVSA-N 497.370 5.012 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9354437 VJEIRBZVWUFLEE-FYSMJZIKSA-N 459.929 5.442 30 40 JKEB CCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 9371069 HTXAMRPXBBFIEZ-LJAQVGFWSA-N 480.608 6.932 30 40 JKEB C=CCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1nc(-c2ccccc2)cs1 9645568 UAARCBCLBHZGPZ-UHFFFAOYSA-N 479.656 5.776 30 40 JKEB CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)c1 9850431 AVJUCHLVVJWBCF-YMVPSHTBSA-N 495.626 5.316 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(F)cc1 10119122 HKJZWDFIJGIPJR-CCVNUDIWSA-N 491.788 6.343 30 40 JKEB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 12492022 DEAPADYKIRHGMS-IBGZPJMESA-N 490.419 5.930 30 40 JKEB C(=N/c1ccc(Cc2ccncc2)cc1)\c1ccc(/C=N/c2ccc(Cc3ccncc3)cc2)cc1 13282880 BIVNTFVIKUNMSD-VJTPSNAYSA-N 466.588 7.159 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1c(-c2ccc(Cl)cc2Cl)nc2ccccn12 13286500 ACWZKDIYSHTTPV-BHGWPJFGSA-N 461.146 6.527 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 16268108 XKYJHCUUTXDTEU-IBGZPJMESA-N 478.301 7.620 30 40 JKEB O=C(C[n+]1ccc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 16400759 KXIJSKPMQMMDIG-UHFFFAOYSA-N 463.364 5.001 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(F)cc1 16736906 JOTFVVRGQSNDOX-DEOSSOPVSA-N 470.585 5.598 30 40 JKEB CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)nc2c1 38180010 HNEDAJQIZAEMII-HWDKICEFSA-N 483.793 7.880 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCC2 58826914 GKBIZEOWWVUBJD-RHANQZHGSA-N 485.565 6.476 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccccc1Br 59194489 KGAGERRKBTXXRX-AFUMVMLFSA-N 496.386 6.123 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)SC1=S 59418077 YODFPJQEABAVFU-WOJGMQOQSA-N 464.381 5.554 30 40 JKEB COc1ccc(/C(Cl)=C(\C=N\Nc2ccccc2)c2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 78547672 ARUMLYSMXFXKOR-JUQWFJRLSA-N 457.877 5.552 30 40 JKEB CCCCCCCOc1ccc(/C=c2/sc3nc(-c4ccccc4Cl)nn3c2=O)cc1OC 97946506 HOQYADZVXLWEPD-CJLVFECKSA-N 484.021 5.377 30 40 JKEB CCCCCCCc1ccc(C(=O)COC(=O)[C@H](NC(=O)C2CCC(C)CC2)C(C)C)cc1 97995373 BWVIHDDGYLIPLL-XAZLJPHMSA-N 457.655 5.893 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OCC)c1O 100222789 PTYIAUSVZRFVNU-BRHJTBNZSA-N 456.567 6.328 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)S/C2=N/c2ccccc2)cc1 101554948 CTYOOOIXGSZLPO-JFDXAFBFSA-N 493.928 5.751 30 40 JKEB COc1cc(/N=C/c2cc(Br)cc(Br)c2O)ccc1NC(=O)c1ccco1 102413407 XEPAXTAVEIAYFO-LSHDLFTRSA-N 494.139 5.522 30 40 JKEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccc(F)cc3)C2=O)cc1OC 102962113 VTCUPUJOERRELY-SSTAQYRCSA-N 493.560 5.003 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 107756957 ZGCTUTPCLHRNST-PPDIBHTLSA-N 493.774 6.224 30 40 JKEB CC1=CC(C)(C)N(C)c2ccc(/C=C3\S/C(=N\c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21 208443026 PQWAJYIIULAMRF-WAMJVRJTSA-N 488.657 5.389 30 40 JKEB O=C1NC(=Nc2ccccc2Br)S/C1=C/c1ccc(OCc2ccccc2)cc1 408748798 HQIPMNAAFXCGDC-KGENOOAVSA-N 465.372 5.920 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccc(OCc2ccccc2)cc1 408753274 NKNHTKDALAKISY-CIAFOILYSA-N 465.918 5.719 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1 408888257 YAXPPHKFOKLZOS-ZMOGYAJESA-N 484.852 5.220 30 40 JKEB C#CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408897231 QXZLWCYFDDEXDD-UHFFFAOYSA-N 484.640 5.607 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1 408910615 KZOVMTUNCJKPKM-UHFFFAOYSA-N 493.309 5.198 30 40 JKEB CC(C)Oc1c(Cl)cc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408914970 OMUQSRLSMUVRQY-MUXKCCDJSA-N 487.452 7.724 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2cccc(Br)c2)o1 408964017 FESYMMCAVKEFBG-LICLKQGHSA-N 494.197 6.908 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)S2)cc1 408965255 VBCWRPGWIXFGFQ-UDWIEESQSA-N 456.398 6.601 30 40 JKEB C=CCc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(OC)c1OCc1ccc(C)cc1 408966451 OMXSMPSMTPHDIX-YZSQISJMSA-N 484.621 6.511 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)c(OC)c1 409012913 JEMSQNVSODVWTJ-STBIYBPSSA-N 476.642 7.044 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409092383 VEVXPVALDYDQBD-NSIKDUERSA-N 496.111 5.015 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)C1=O 409131008 OVAYBWZYCDOLNV-HZHRSRAPSA-N 474.542 5.232 30 40 JKEB Cc1cccc(NC(=O)COc2c(Cl)cc(/C=N/c3ccc(C)c(Cl)c3)cc2Cl)c1 409198864 AASXKOQQUOAPOZ-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB CCCCOC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1 409200337 HYLWVBKBGITETQ-UTJGKEGISA-N 488.653 7.738 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1 409216024 HJWQRDJLIPDAKR-UHFFFAOYSA-N 486.406 5.219 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(C)cc1 409221637 UCDAFJJHUBGNKW-ZVHZXABRSA-N 479.001 6.436 30 40 JKEB CC(C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409287882 AGWHFFFNIBYCEL-UHFFFAOYSA-N 496.445 5.660 30 40 JKEB N#CCOc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409292358 GIYUZLVXMYRBLM-UHFFFAOYSA-N 482.849 5.520 30 40 JKEB C=CCOc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409294199 ADSKSKJHFBZSQQ-UHFFFAOYSA-N 483.877 6.183 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(C(C)=O)c2ccccc12 1531245229 ZWGBHLIFTKKTDW-KWRYHKOTSA-N 465.351 5.170 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(C)(C)C)cc1 1531276304 DNHRFIZCFYKWBF-JOBSNELWSA-N 470.411 5.980 30 40 JKEB Brc1cccc(/C=C/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 1922355 JTQMYERLAXGYRH-PFITVWDTSA-N 482.175 7.436 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)NCCc1ccccc1 2181387 JPJDBUDSYSXRLY-CVKSISIWSA-N 476.583 5.406 30 40 JKEB COc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1 2213319 IGNQNKUZJNCCKI-UHFFFAOYSA-N 452.963 5.992 30 40 JKEB O=C(Oc1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1)c1ccccc1 2334409 XUFRFFMFAJCWLK-UHFFFAOYSA-N 486.487 5.010 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2371944 CYYVDHQETXSJRL-UHFFFAOYSA-N 492.670 5.432 30 40 JKEB CN(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2393505 RCWCSOJLSLEEGL-WKULSOCRSA-N 483.963 5.021 30 40 JKEB N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCN(c2ccccc2)CC1 2405617 TUHWAHBMXPGDDH-UHFFFAOYSA-N 470.960 5.772 30 40 JKEB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1sccc1C#N 3346035 SVKNNFYRBZMCBQ-UHFFFAOYSA-N 461.930 5.592 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OCC 6197172 YOZTWWZWZWAOHR-XHCCPWGMSA-N 491.584 5.027 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 8915065 XZKAWLQGKHBWAJ-HXUWFJFHSA-N 480.998 6.357 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(F)cc1)c1ccccc1 9019076 MNSHALJHQWBPJC-FQEVSTJZSA-N 452.279 5.371 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9046644 SQBUVTBUZMTMPE-QFIPXVFZSA-N 490.968 6.050 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1C#N 9296297 DKUHYIOSHAHXAO-MZJWZYIUSA-N 475.961 5.603 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9333999 ZHHRMNCBXUAIIO-AREMUKBSSA-N 487.600 5.464 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OCc2ccccc2)c1 9553531 DHKPORQZQVMWPT-ADCSMLMYSA-N 468.553 5.497 30 40 JKEB COC(=O)c1ccc([C@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 9600974 YJHPXUYTSYFHDK-WXTAPIANSA-N 493.390 6.760 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCOCCOc3cccc(C)c3)c(OCC)c2)SC1=S 12285053 VCSQWJUUWABWKF-MOHJPFBDSA-N 499.654 5.255 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccccc2OCC(=O)O)cc1 13123337 QDJRIVHEQLCLGD-RUZDIDTESA-N 471.557 5.153 30 40 JKEB COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c1 13574064 GSVWNYUCNWAUIK-UHFFFAOYSA-N 497.532 6.176 30 40 JKEB COc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 13583712 NYYAWSINHFPGQF-WSGVFEOCSA-N 489.619 5.882 30 40 JKEB FC(F)(F)c1cccc(-c2ccc(/C=N/Nc3ncnc4scc(-c5ccccc5)c34)o2)c1 13810779 WHVCMQOWGQDBGF-PNQUVVCRSA-N 464.472 7.083 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 14126811 ZAZUJXQQLQXMEV-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O 16362927 LJXCRDCSVBVMEV-HSZRJFAPSA-N 451.482 5.110 30 40 JKEB CCCCCCO[C@@H]1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1nc2c(Cl)cccc2s1 16638190 URUXMIJQFZUHCX-FOYQMUPJSA-N 477.413 7.097 30 40 JKEB COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 16736926 LMGWPAOMKJKMSX-MYILAFDMSA-N 498.560 5.496 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC(=O)c2ccccc2F)c1 18113452 DMHHNCHZSAGXSN-RUZDIDTESA-N 493.534 5.983 30 40 JKEB C=CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 19804675 BCVGIVIXOKVRQG-OAQYLSRUSA-N 465.933 5.045 30 40 JKEB Clc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1 22023040 ODFBQKMLGFVNLX-QPFURMFPSA-N 463.024 7.968 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 24081031 BEYXFXSZGZHEKX-RUZDIDTESA-N 478.633 5.221 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1F 27572054 DTQQDHOKWNPAGW-UHFFFAOYSA-N 461.533 5.504 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4C)cnn32)cc1 44858889 UUCGGJNCYHLMED-XMMPIXPASA-N 456.546 5.111 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)Nc1ccc([N+](=O)[O-])cc1 59474814 NAGQIIZPPBVJSP-WYMPLXKRSA-N 482.974 6.339 30 40 JKEB O=C(C[C@H]1S/C(=N\CCc2ccccc2)N(/N=C/c2cccs2)C1=O)Nc1ccc(Cl)cc1 100550992 JIMHUICIZFHDAF-MJYNPLMGSA-N 497.045 5.307 30 40 JKEB CCCCCCCCOc1ccc(C(=O)/C=C/C(=O)c2ccc(OCCCCCCCC)cc2)cc1 100930386 FTJZYSUQOZAWDU-WCWDXBQESA-N 492.700 8.787 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(N(CCC)CCC)nc3ccccn3c2=O)SC1=S 101101649 VSPVFDQZGCDLHK-ZZEZOPTASA-N 486.707 5.493 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccncc3)cc2)c1 102897160 ADSGQUZNJYYBLX-AYWGPLOBSA-N 483.549 5.052 30 40 JKEB Cc1c(N(/C=C2\Sc3ccccc3C2=O)C(=O)c2ccccc2F)c(=O)n(-c2ccccc2)n1C 105857120 ZXLJIKKWGDBTOE-KQWNVCNZSA-N 485.540 5.100 30 40 JKEB O=C(CO/N=C\c1cc(Cl)ccc1OCc1ccccc1Cl)Nc1ccc(Cl)cc1 108918368 GIHNXXPFRBPSID-ZRGSRPPYSA-N 463.748 6.215 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 408530673 NAPDNHSYPITTOZ-MTJSOVHGSA-N 489.811 7.117 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)SC1=S 408578134 VXLIPGFPDQRMAL-MOSHPQCFSA-N 452.601 5.017 30 40 JKEB C=CCOc1cccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)c1 408592664 ZZJPXGFVPLBLIY-ZCTHSVRISA-N 464.521 6.818 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 408702980 YANAIHNGSHPZRZ-HSZRJFAPSA-N 455.982 5.857 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(F)cc1 408759321 CDQSOLZXPGCBAL-ONUIUJJFSA-N 472.585 6.587 30 40 JKEB Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1ccc(Br)cc1 408789850 NYTBWGKIVJMYOD-FOKLQQMPSA-N 466.604 7.023 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3cccc(Cl)c3)o2)S(=O)(=O)c2ccc(C)cc2)cc1 408821557 IWHFUTUYXOEIRS-STBIYBPSSA-N 493.028 6.692 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S/C(=C\c3cc(C(C)C)c(O)c(C(C)C)c3)C(=O)N2C)cc1 408855219 DJNARPXGDYTLOQ-LQZZUROBSA-N 466.603 6.050 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(OCc4ccccc4Cl)c3)S2)cc1 408894599 JTPKLKYWHVGIMI-UCQKPKSFSA-N 480.973 5.828 30 40 JKEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N([C@@H](C)c2ccccc2)C1=O 408909267 GYPIEBOAUMEEPB-RZLFDSSBSA-N 464.590 7.214 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3)S2)cc1 408962747 UJDBFUOLUTZZAT-HYARGMPZSA-N 450.947 5.819 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OC(=O)c1ccccc1 409026232 JMCCCPIQERVNLE-VULFUBBASA-N 463.946 6.137 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c2C#N)C1 409077559 FXJQHWUHIQGJFE-WSKALFDJSA-N 473.598 7.009 30 40 JKEB C=CCOc1cccc([C@@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)c1 409177224 DZKVCYDIAJFMCU-SSEXGKCCSA-N 460.577 6.926 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409209501 FYDXQJAHUALUJR-MFKUBSTISA-N 459.951 5.574 30 40 JKEB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409243789 UHOHBMNBTSTOEF-YBFXNURJSA-N 487.375 5.355 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)S/C1=N/c1ccc(OC)cc1 409247303 MGORVSRWYKTHLZ-JMCHZZBBSA-N 458.583 6.207 30 40 JKEB CCOc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1OC 409277575 BFCHOPRCVUNUSR-UHFFFAOYSA-N 469.497 5.108 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccc1F 409288386 GUWJXLPHSIWTSI-UHFFFAOYSA-N 476.511 6.239 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccc1 409301523 AKAPTVCXTYJRNY-UHFFFAOYSA-N 458.521 6.099 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409346373 LAVBTZSQEXKITB-LJQANCHMSA-N 477.634 5.118 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409358158 CYQJPFSBFWQWPS-UHFFFAOYSA-N 497.448 6.074 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(F)cc3[N+](=O)[O-])o2)oc(-c2ccco2)c1-c1ccco1 409381728 VVQLYZSUBHQTQH-UVHMKAGCSA-N 457.373 6.729 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Cl)cc2Cl)cc1Cl)Nc1ccccc1F 409382907 XPLZMEBQYTVMFK-RAWMCFOBSA-N 451.712 6.554 30 40 JKEB Cc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C2=O)o1 604404530 PAPXJRWPZIFUKX-QERUCQRHSA-N 479.488 5.619 30 40 JKEB biogenic CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCc2ccccc2C#N)c1 1531385090 SNYDDIJCXDDHCM-FMFFXOCNSA-N 499.574 5.462 30 40 JKEB C=C1CCC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](CC(C)C)[C@@H]2C[C@H]2[C@H]1CC2(C)C 1772591468 XEPJVCRIJFXJPV-PHZHOITNSA-N 454.695 7.305 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 781687 YCVQUWNUZAKVLP-RXFWQSSRSA-N 473.569 5.992 30 40 JKEB COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1COc1c(Cl)cc(Cl)cc1Cl 1789744 DADORNULUZJURA-LICLKQGHSA-N 473.783 7.447 30 40 JKEB biogenic,in-vitro CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC 2072152 UFHCLTGHIDSXLO-XHCCPWGMSA-N 491.584 5.027 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 2151378 YBHYYZKCNSTJFB-VWLOTQADSA-N 484.983 6.013 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(OC)cc1 2420205 YCQYYLMZGHLOES-UHFFFAOYSA-N 455.562 5.322 30 40 JKEB COc1cc(C(=O)OCC(=O)Nc2sccc2C#N)ccc1OCc1ccc(Cl)cc1Cl 3322758 VWEBULNLFTVKLG-UHFFFAOYSA-N 491.352 5.310 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc4ncccc34)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089371 UYNCEYVBDFGQGO-HGHKWBERSA-N 494.645 6.452 30 40 JKEB CCCN(CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 8430689 WQHKZKBIANQYSM-ABSORMQESA-N 464.606 5.038 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N 8686657 BJZOVPLVGKMJJW-GMKZXUHWSA-N 467.708 5.736 30 40 JKEB COc1ccccc1/C=N/Nc1nc(-c2ccc(C)cc2)c(NC(=O)c2ccc(C)cc2)s1 8867537 KWKJBBLCTKDRCF-JVWAILMASA-N 456.571 6.134 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)c2C#N)C1 8896421 BWRQXVVTRBQWPT-HXUWFJFHSA-N 473.667 6.565 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(CC)cc2)cc1C 8905268 MTVMXVGRSIYPND-AREMUKBSSA-N 478.633 5.266 30 40 JKEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 9090060 KNMYEPDERWVHHX-GSTLAZBSSA-N 498.966 5.282 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9184924 WHJHQKBCSUXEGH-SBXHHDGASA-N 483.008 5.058 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9374706 PSHOCFPVHKPJDB-HXUWFJFHSA-N 468.734 5.885 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccccc1Br 12403917 QMBPVDXSNATUMZ-ULJHMMPZSA-N 474.771 5.417 30 40 JKEB CCc1ccc(/N=C2/S/C(=C/c3ccc(OCc4ccccc4Cl)cc3)C(=O)N2C)cc1 12464625 BVQWQTZXGLDDRN-AOFZEWBLSA-N 463.002 6.715 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCCOc1cccc(Br)c1 13098267 DXWBULZVAOJQCM-UHFFFAOYSA-N 454.345 5.708 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 13842944 KRAXVXVLDHDSLN-UHFFFAOYSA-N 491.444 6.204 30 40 JKEB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 14276487 XXXBDMRGSPNROP-LLVKDONJSA-N 496.485 6.213 30 40 JKEB COc1ccc2[nH]cc(CCN/C(=N/C(=O)Nc3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c2c1 14671802 AVRSUVSXVCNPOU-UHFFFAOYSA-N 491.983 5.069 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2-c2ccccc2C)c1C 15980206 NQEAMXPYHZDZAB-UHFFFAOYSA-N 476.045 7.080 30 40 JKEB Cc1c(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2n1Cc1ccccc1Cl 16249818 UAYPXZFNTOOTSG-WXMAUWIXSA-N 463.837 6.793 30 40 JKEB Cc1cc(/N=C/c2cc(Cl)cc(Br)c2O)ccc1NC(=O)c1cc2ccccc2o1 32114447 PZPYURQZBRKSDX-RPPGKUMJSA-N 483.749 6.866 30 40 JKEB O=C(/C(=C/c1cccc(OCc2ccccc2)c1)c1nc2ccccc2[nH]1)c1ccc(Cl)cc1 32665185 BQKQNMCBHYTBMK-BWAHOGKJSA-N 464.952 7.219 30 40 JKEB C(=N\N1CCN(C(c2ccccc2)c2ccccc2)CC1)\c1ccc(OCc2ccccc2)cc1 33922179 JURPNTGWHCXWJW-TZHWMEPESA-N 461.609 6.007 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1 59483348 SHAQZBIFQMHYLM-MTDXEUNCSA-N 481.602 7.837 30 40 JKEB O/C(=N\c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)C(F)(F)C(F)(F)C(F)(F)F 95537645 PLKFXHZLHQHCIL-UHFFFAOYSA-N 475.246 5.231 30 40 JKEB C=CCN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@@]1(C)Oc1ccccc12 100749031 VAFWBYSCBKSCKY-UJCCJREASA-N 466.581 5.142 30 40 JKEB biogenic CN(C)c1ccc(/C=N\c2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 100811569 NOFXJEYLZAMQRF-GXBUFBABSA-N 482.631 7.840 30 40 JKEB O=C1[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@@H]1C(=O)C(c3ccccc3)=C(c3ccccc3)[C@H]21 101158986 VBJWZTVHAHQICF-OKDNLZPVSA-N 464.564 6.852 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)/C1=C(\O)c1cccs1 102858103 AZWWSIHWLUIULZ-GHNGSUTGSA-N 454.479 5.262 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 102930781 DWMPGVMNGDYFHK-TXTDGAROSA-N 498.623 5.256 30 40 JKEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccc(C)cc3)C2=O)cc1OC 102962104 IZJXXOWZBLYUDN-HZVWYJMBSA-N 489.597 5.173 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1cccc(Br)c1 408702823 SSAPPPAPQRFYSN-OTOIZHKDSA-N 484.390 5.242 30 40 JKEB COc1c(Cl)cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Br 408767818 PCVUERGDHUOIPQ-QPEQYQDCSA-N 492.609 6.310 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)Cc1ccc(/C=N/c2ccc(F)cc2)o1 408837013 XUGJDRDKDKLXQJ-LQKURTRISA-N 482.964 6.214 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1 408887843 UIBLIGQWWUFBJL-ZMOGYAJESA-N 470.869 5.580 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3cccc(Cl)c3)c3ccccc13)C1=C(CCCC1=O)O2 408898655 QVJYZBFLEBPWOZ-UHFFFAOYSA-N 457.957 6.471 30 40 JKEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1OCc1ccc(Cl)cc1 408918124 GJJBHGNOPVUFRY-KKMKTNMSSA-N 487.781 6.912 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 408959593 BPLKDYHUNXRAST-QQOWCGNFSA-N 472.614 5.326 30 40 JKEB Cc1cccc(NC(=O)c2c(/N=C/c3cccc4ccccc34)sc3c2CCCCCC3)c1C 409012077 HLXPJAHVRUCWKU-ZCTHSVRISA-N 466.650 8.180 30 40 JKEB CN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC1=Nc1ccc(Cl)cc1 409021521 LOTFSGHUWXTMFB-YIFJCWOOSA-N 477.463 7.440 30 40 JKEB COc1cc(C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409133826 ULTFZXFJVIRAMT-UHFFFAOYSA-N 499.910 5.420 30 40 JKEB O=C1CCCC2=C1C(c1cccc(OCc3cccc4ccccc34)c1)C1=C(CCCC1=O)O2 409176637 UAKXWFZNJYASAV-UHFFFAOYSA-N 450.534 6.547 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1ccccc1Cl 409208457 BUHCCYQFJZXSIC-VULFUBBASA-N 458.783 7.139 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 409208855 COZYPGJJUFGASU-LGJNPRDNSA-N 479.201 7.484 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1 409214630 WOMGULHYSGYWTC-PCLIKHOPSA-N 459.951 5.656 30 40 JKEB CCOc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 409231007 HNRNSGPMGLWOLT-LICLKQGHSA-N 451.773 5.701 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 409273940 AMMNYHSTASXCMU-UHFFFAOYSA-N 478.774 5.225 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(Cl)ccc2C)o1 409295477 DSSKGIOZQFMJSR-UHFFFAOYSA-N 470.754 5.825 30 40 JKEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)C 409313062 BCUBLFURKVSMSP-UHFFFAOYSA-N 498.421 5.518 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1cccc2ccccc12 409335683 LLWGKZRRMALXNI-XOJDUWQZSA-N 472.591 6.302 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2cccc(F)c2)c(Cl)c1 409401535 DDRAJLUOSZFHPB-UHFFFAOYSA-N 483.930 6.317 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(F)c2)o1 1531245076 NTXQTGPOQZSWBK-DHRITJCHSA-N 454.299 5.393 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 709612 OJMWFVLFGLBCOF-CRYYWNKWSA-N 472.541 5.398 30 40 JKEB CC1=C(C(=O)OCC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 969959 JVPCUOXKHZDKPG-SBUREZEXSA-N 466.559 5.217 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc1OC 1077372 VMXVVDTVMDGYRM-GDJIYFAZSA-N 474.988 6.727 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 2066359 DGZNJCQHLWKALD-NRFANRHFSA-N 476.411 5.405 30 40 JKEB COc1cc2c(cc1OC)CN(/C=N/c1oc(-c3ccccc3)c(-c3ccccc3)c1C#N)CC2 2194808 UNSIKPNOELTHJK-ZCTHSVRISA-N 463.537 6.221 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(C)C)cc1 2402056 RBYCXFVYSGIJTQ-UHFFFAOYSA-N 467.617 6.686 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4cc(C)c(C)c(Br)c4O)cc3O)nc2c1 3092447 NMYQIEPJJWBANE-OPEKNORGSA-N 451.320 6.344 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 3259382 OIXGSOFMIPELLH-UHFFFAOYSA-N 471.619 6.594 30 40 JKEB CC(C)C[C@H](C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N)N1C(=O)c2ccccc2C1=O 3305945 XDQWTQAZISXETO-LJQANCHMSA-N 483.480 5.321 30 40 JKEB aggregator CC[N+]1(CC)c2cc(/N=C/c3ccccc3)c(/C=C/c3ccccc3)cc2C[C@@H]1c1ccccc1 4265634 KHSXQEAEQZIREY-DUPRMNHLSA-N 457.641 8.252 30 40 JKEB CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)cc1 8431857 ZXMKACKUCWUVQA-PJLCQNFYSA-N 499.684 6.110 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc4ccccc34)n2)cc1 8441304 YYVYGYJNTWVHGQ-UHFFFAOYSA-N 485.612 7.480 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2ccc(C(=O)O)cc2)nc1SCc1ccc(Cl)cc1 8742324 CFYFUOMCSFWHCE-UHFFFAOYSA-N 462.983 6.993 30 40 JKEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 8789240 HLOVBOMRFHSFEN-MRQXEBCYSA-N 488.672 5.564 30 40 JKEB biogenic C[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 9019658 IMEZFMQJVFMPCR-JKLGJUPNSA-N 452.377 5.456 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(CC)CC)cc1 9034264 VZGZASPGSZZLLK-GDLZYMKVSA-N 473.661 6.866 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1 9046300 PFLMVMKGNJMMGO-OAQYLSRUSA-N 494.931 5.880 30 40 JKEB Cc1cccc(OCCOc2ccc(Cl)cc2/C=N/NC(=S)NCc2ccccc2)c1 9056504 HSXYNYMDUBIVGF-WPWMEQJKSA-N 453.995 5.104 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC 9271190 YKPUHPBCGLFMRJ-LJQANCHMSA-N 484.961 5.213 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC 9271314 KKEBYUIQEIMIIP-JOCHJYFZSA-N 490.537 5.306 30 40 JKEB CC[C@@H](Sc1nc(C)c(Cc2ccc(O)cc2)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 9290267 SYUNDQQABZRAEO-HXUWFJFHSA-N 466.632 5.336 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(F)cc1 9375215 SQJCBPIVPJKIOO-NRFANRHFSA-N 492.459 5.086 30 40 JKEB COc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OCc1ccc(Br)cc1 10118740 KOCCGSRICUMOKI-VULFUBBASA-N 459.771 5.814 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CCC3)cc1OC 13567963 AHOYQYIWEFWFAU-HNNXBMFYSA-N 459.901 5.033 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 13655265 LZOGNYOJJMPABI-YVNNLAQVSA-N 494.883 5.059 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2nc3c(cc2c1=O)COC(C)(C)C3 13942307 FRXCKFFHJOQLLG-UHFFFAOYSA-N 462.402 5.428 30 40 JKEB CCOC(=O)c1c(NC(C)=O)sc(/C(C)=N/Nc2cc(C)c3cc(C)cc(C)c3n2)c1C 14358585 LIAOLITXJMEEIK-JVWAILMASA-N 452.580 5.501 30 40 JKEB O=C(/C(=C/c1ccc(-c2ccc(SC(F)F)cc2)o1)c1nc2ccccc2s1)c1ccccc1 15905965 VJJBQMJHZUGESA-PGMHBOJBSA-N 489.568 8.295 30 40 JKEB CN(C)c1ccc(/C=N\c2nc3c4ccccc4nc(/C=C/c4ccc(N(C)C)cc4)n3n2)cc1 16186341 DLNNLSSIPKFWBS-DWFCRTEJSA-N 461.573 5.331 30 40 JKEB COc1cc(OC)cc(C(=O)Sc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1 16194912 SQHBRGANXDLTRZ-UHFFFAOYSA-N 452.535 6.237 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 19804602 YFSFBFLAURUIMF-XMMPIXPASA-N 489.930 5.800 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 20633221 RZCDYPVZTNMGEB-VWLOTQADSA-N 461.562 5.488 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1 22562298 RDTZJOXMOPXLRY-GFCCVEGCSA-N 455.992 5.785 30 40 JKEB C=CCn1c(Cc2csc(NC(=O)CCc3ccc(-c4ccccc4F)o3)n2)n[nH]c1=S 23041899 QCWKRXQYXIIKRY-UHFFFAOYSA-N 469.567 5.144 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(c4ccccc4)C3=O)o2)cc1 23382496 WSLSEPVMWAHCGB-BQYHVMRESA-N 494.572 6.932 30 40 JKEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 26456470 YFMPAMMGAVXWSJ-OSPHWJPCSA-N 459.933 5.328 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 35164454 QKIJMNYNERGGDC-VWLOTQADSA-N 493.604 5.465 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 35164731 DSZUABOMFLQQTH-QHCPKHFHSA-N 472.626 5.758 30 40 JKEB Cc1ccc(/C(=N\OC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c2ccccc2)cc1C 35374397 VNJGEOPNKMKEEW-OLFWJLLRSA-N 462.908 6.669 30 40 JKEB CCCCCCCCOC(=O)NCCCCCCCCCCNC(=O)OCCCCCCCC 98001429 JXPLTDYVIWSARF-UHFFFAOYSA-N 484.766 8.281 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3C)N(Cc3ccccc3)C2=O)Sc2ccc(OC)cc21 100200435 SJDDUMUFLQJTTR-GZCDXWOBSA-N 487.650 6.568 30 40 JKEB CCCCCCCCCC[C@H](CSCCCCCC)OCCOCCSCCCCCC 100923914 ZRQAJENJYABXND-MUUNZHRXSA-N 490.904 9.546 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102735432 GPJGTWMOIIVBCG-CBLITQMPSA-N 474.582 5.390 30 40 JKEB C#CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)cc1OC 214111290 NHVKLRGYEFMIJM-VCHYOVAHSA-N 492.778 5.360 30 40 JKEB O=C1/C(=C(\O)C(F)(F)F)CCCC/C1=C\c1cc(Br)c(O)c(Br)c1 408563561 NZOLPURXTOEMLO-LFKWHJGZSA-N 470.079 5.818 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702978 XTWULMJKLJXGSY-QFIPXVFZSA-N 486.406 5.405 30 40 JKEB O=C(Cn1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)c2ccccc21)Nc1ccccc1 408755597 OTIIHEQLLWDSMA-OEAKJJBVSA-N 486.984 5.825 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 408795392 MFAKKEQGPKJMNI-VWLOTQADSA-N 467.521 5.016 30 40 JKEB COc1ccc(/N=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1 408816611 JVXKVKLZYXEYKZ-OGLMXYFKSA-N 495.000 6.083 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 408863510 OWKBEGNJPFBXBS-BNCCVWRVSA-N 451.729 5.031 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N\c1ccccc1 408871807 XKNFYFMPZRAJNW-XSQQKSBCSA-N 471.420 6.337 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC(=O)c1cccc2ccccc12 408887236 OWWKCSDWLXYMPW-ONUIUJJFSA-N 494.572 6.268 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408911688 NTZCUNCAALOHOZ-CACIESLVSA-N 483.612 7.069 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1c(C)cccc1C 408915303 ZIPVBMZJMZHIPO-GFSFEPBKSA-N 480.973 6.539 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OCC)c1OCc1ccc(Cl)cc1 408931009 GAFUBFABKUVGRF-AJBULDERSA-N 491.031 6.633 30 40 JKEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc2ccccc2c1 408955972 ZGMHGFHMUJGOEF-FIMHLPJISA-N 492.192 6.192 30 40 JKEB N#Cc1c(/N=C/c2ccc([N+](=O)[O-])cc2)oc(-c2ccc(-c3ccccc3)cc2)c1-c1ccccc1 408976592 RSTPGLGTNUGRFK-UZWMFBFFSA-N 469.500 7.811 30 40 JKEB Cc1ccc(-c2csc(N/N=C\c3ccc(OC(=O)c4cccc(Br)c4)cc3)n2)cc1 408986561 MZXZRHRKFUPWEN-WGARJPEWSA-N 492.398 6.546 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccccc1F 409041690 JEDHLTSHXVOAIE-IJFXDBOGSA-N 476.751 5.781 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc4c(c3)OCCO4)c2C(=O)NCc2ccco2)C1 409086645 AFHLPIATSWPIRF-ALMWKJIMSA-N 478.614 5.944 30 40 JKEB CCCN1C(=O)[C@@H](Cc2cc(Cl)cc(Cl)c2OC)S/C1=N/c1ccc(OCC)cc1 409143166 VNHVJQFPIAWOKC-FOFUNRBPSA-N 467.418 5.985 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)cc1C 409210345 KINXQPGZVHDXAA-UVHMKAGCSA-N 485.809 6.796 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1 409216864 PCKKJWNCWYPTOZ-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccccc1Cl 409217069 RFIKOPPRPCPZLY-MYVOUCEISA-N 459.011 6.017 30 40 JKEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)S/C1=N/c1ccc(OC)cc1 409228682 CMGQGIYTRPBHOS-XTJABLFPSA-N 477.380 5.099 30 40 JKEB CCOc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409298421 WTDCHMAKIWNGQL-UHFFFAOYSA-N 468.601 6.133 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409298809 XWCUUOZEFOPDPV-UHFFFAOYSA-N 479.279 5.907 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2cccc(Cl)c2)o1 1531215019 PBQUIHUJNWYONV-ZMFRSBBQSA-N 484.781 6.252 30 40 JKEB CC[C@H](C)Oc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531277908 FCNYQIJRTCNXRZ-MWZGVZDOSA-N 486.410 5.741 30 40 JKEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N3)cc1 937253 QXGBYQIFXZESFN-HXUWFJFHSA-N 497.542 5.954 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccc(OC)cc3)c2c1=O 1096618 YJAPJCSYTPMPCT-UHFFFAOYSA-N 481.574 5.190 30 40 JKEB N#C[C@@H](C(=O)CCC(=O)[C@H](C#N)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl 1613712 BMHOWYBMWBNCMS-RYUDHWBXSA-N 454.140 6.133 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4 1829216 PWZAHOVWKQWVIJ-UHFFFAOYSA-N 482.675 6.045 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 2190960 DBWZWWGEUUDLBT-HXOBKFHXSA-N 471.619 5.545 30 40 JKEB O=C1C2=C(Nc3nn(-c4ccccc4)c(O)c3[C@H]2c2ccc(Cl)cc2Cl)c2ccccc21 2201661 KZVZRYZYELLRCE-IBGZPJMESA-N 460.320 6.050 30 40 JKEB CC(C)(C)c1cc(Nc2c(Cl)c(Cl)c(Cl)c(C#N)c2Cl)cc(C(C)(C)C)c1O 2257296 KPXDRHJVZYOMNO-UHFFFAOYSA-N 460.232 8.216 30 40 JKEB CCOc1ccc(C2=C(/C=N/c3ccccc3OC)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 2266490 DQCLKFUNHLAFMG-KIGQLGJESA-N 479.551 7.571 30 40 JKEB C=C(C)Cn1c(=O)c2c3c(sc2n2c(SC(c4ccccc4)c4ccccc4)nnc12)CCCC3 2271566 KTCRJFSFKDIBTN-UHFFFAOYSA-N 498.677 6.442 30 40 JKEB COc1ccc(/N=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@@H]2c2ccccc2)cc1 2291883 RLKCOFATWOWYTG-PLFABGOGSA-N 477.560 7.051 30 40 JKEB Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N/n1cnc2sc(C)c(C)c2c1=O 2658281 YBELWJWOVZFRDE-XODNFHPESA-N 473.533 5.383 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cccs2)c1 2758852 KFLWWSXXKLGDLL-NIYFSFCBSA-N 481.614 5.087 30 40 JKEB COc1cc(/C=N/NP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)cc(OC)c1OC 3201826 GFVJBXDKAZTPBQ-JVWAILMASA-N 476.469 5.941 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 4126047 CQDMDIVZDVMDOP-VWLOTQADSA-N 456.542 5.266 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 5919173 VKJSTUYDRBXHQD-GKVSMKOHSA-N 473.525 5.170 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1 6074042 NZWBMIPQEFUQQW-DNVJHFABSA-N 476.798 5.501 30 40 JKEB Clc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)c(Cl)c1 8383312 DSXWXGIVOXEDKP-JGGYJDQWSA-N 497.469 8.622 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 8426299 PXZVNRGCJCIWNG-JOCHJYFZSA-N 452.337 5.814 30 40 JKEB O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 9762868 ZFGDGXWKUYITRK-AOKXBXCXSA-N 463.990 5.543 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)c1c(O)n[nH]c1N2 12349309 MYIHSRLIVOHJKS-MBSDFSHPSA-N 469.566 5.714 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)O)cc1 13880164 XUTPZCFVEFLLKE-XHFTXJRRSA-N 493.497 5.186 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1C 14081923 BEMSRTZOEUHPQK-UHFFFAOYSA-N 467.809 6.131 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2C)cc1 14082961 AGMQOWCHMJEOGX-INIZCTEOSA-N 495.674 5.306 30 40 JKEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)cc1 15304307 VBSARBPPMGRIJZ-BOVDGQEDSA-N 468.553 5.497 30 40 JKEB CC(=N\OC(=O)Nc1ccc(Cl)c(Cl)c1)/C(C)=N/OC(=O)Nc1ccc(Cl)c(Cl)c1 16137244 FSGADWYXOUEMAW-ZZULHHKVSA-N 492.146 6.849 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1 21722445 BWEGKMYSVGLNMK-ACSYHNTCSA-N 470.569 6.235 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C2=O)c2cc(OC)ccc21 28182567 RVFXAAIHWRFIEN-MUXKCCDJSA-N 467.565 6.790 30 40 JKEB CC1(C)/C(=C/C=C2/C=C(Br)C=C([N+](=O)[O-])C2=O)N(Cc2ccccc2)c2ccccc21 33368758 WLDMOGXSEYHHOU-BBYKLGOBSA-N 477.358 5.817 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 33502896 RTMKVBVMBBLQRQ-VBKFSLOCSA-N 483.911 5.635 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2cccc(Cl)c2)cc1 44858767 DXBZKSSFHAJMPS-DEOSSOPVSA-N 490.991 5.846 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 59246052 XBNFSBCMNLNERX-JVWAILMASA-N 499.474 6.215 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)cc1 59387406 JUTIVYLEXJXHER-LGJNPRDNSA-N 454.382 7.142 30 40 JKEB CCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC)cc2)cc1 84652149 UXXYNUIRBYZVNQ-UHFFFAOYSA-N 494.852 9.770 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccc(Cl)cc1Cl 100393205 IBURXJKXFPXPIE-ARENAHDKSA-N 484.408 6.293 30 40 JKEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 102169038 NWJHSKOEAXSLKO-NPJIAGGLSA-N 474.532 5.186 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C 102175355 BLSHUMBNZDPTEB-NPJIAGGLSA-N 474.532 5.186 30 40 JKEB CCCCCCCCNCc1cc(Br)c(OCc2ccccc2F)c(OCC)c1 102561934 AHGYEPWQTXECDU-UHFFFAOYSA-N 466.435 7.016 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102929606 GBMSNZKQEOGGNL-PGVNHDJNSA-N 478.957 6.094 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 104051775 OWCDHEKWTFUWGE-POPNIIPYSA-N 478.379 5.446 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1C(=O)O 108078457 REYIJBXTSSEWRC-BXHPTCRHSA-N 499.375 6.509 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c1 408588515 BRMWORDKFNLVLM-RPPGKUMJSA-N 454.313 6.455 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Br)cc4C)NC3=O)c2C)c1 408755865 WMGLRIDQTBKGHG-XKZIYDEJSA-N 480.431 6.365 30 40 JKEB C/N=C1/S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)N1C 408930508 XYSHEOIOVUPFHR-OFHYRUQRSA-N 486.218 5.867 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=Nc4ccc(F)cc4)NC3=O)cc2OC)c1 408993251 VYOOGNMBISUYSI-CFRMEGHHSA-N 494.544 5.322 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(OCC)c1OC 409030082 CEAPZZNOEKIKFG-NTEUORMPSA-N 466.406 5.324 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409074802 RSYWGBLRSBBLHD-KGENOOAVSA-N 468.531 5.357 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc(OCc4ccc(Cl)cc4Cl)c3)c2C#N)C1 409084923 YAHNGDBSYUWJKD-HGNFZYRHSA-N 497.491 8.407 30 40 JKEB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 409132000 KJCKLHHSBADHIC-VCHYOVAHSA-N 463.342 5.127 30 40 JKEB COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccc(C)cc2)cc1 409148856 SVBUSOFWUALESX-UHFFFAOYSA-N 489.531 5.482 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409216696 OCHUJBGTHJZBDC-UVHMKAGCSA-N 457.357 6.387 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1 409221130 LGICJXRRXPMFPC-VXLYETTFSA-N 474.325 6.362 30 40 JKEB CCOc1ccc(Br)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409285246 WYQIFPTUVXBFIN-UHFFFAOYSA-N 493.199 5.326 30 40 JKEB C=CCOc1ccc2ccccc2c1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409310022 PESMONCBNHOBBW-KRWDZBQOSA-N 490.401 6.273 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409314177 FCNYQIJRTCNXRZ-CVEARBPZSA-N 486.410 5.741 30 40 JKEB O=C1/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)Sc2ccccc21 409319843 MMWIGRHIQBYBHQ-MTJSOVHGSA-N 457.776 7.011 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC)c2ccccc12 409325761 ASLYWAAQHKEHFA-UHFFFAOYSA-N 451.368 5.277 30 40 JKEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc2ccccc12 409353936 UYWOMCUTKZJCIW-UHFFFAOYSA-N 458.521 5.449 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 409363722 VTZDQUPLWHEPKG-UHFFFAOYSA-N 485.635 5.377 30 40 JKEB CCCCCCCCCCC[C@H](CC(=O)[C@H](CCCCCC)C(=O)OC)O[C@H]1CCCCO1 503983392 RYBPPYGMJPYBFL-OBDYRVMHSA-N 468.719 7.538 30 40 JKEB in-vitro Cc1ccc(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCC(C)CC2)cc1 606422392 WKKFUNXKWYDXED-QVTSOHHYSA-N 451.639 7.596 30 40 JKEB C=CCOc1cc(N(C)C)ccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531268600 LHSOAEKONPSRBM-WBILBPDKSA-N 483.410 5.186 30 40 JKEB C#CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1Cl 1531268774 ABNNAWDPDKCUBG-AFUMVMLFSA-N 472.770 5.049 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCC(=O)NCc3ccc(F)cc3)c(C#N)c(C(F)(F)F)c2C1 663940 FEFZXFCQUQOHJJ-HNNXBMFYSA-N 479.543 5.671 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1 845371 LKEJBEVOLQIEPC-UHFFFAOYSA-N 465.578 6.335 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1439757 BPTPOYZFHIFSDT-JIPXPUAJSA-N 485.605 5.601 30 40 JKEB C=CCSc1nc2c(c(=O)n1Cc1ccccc1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2 1788536 DHKHUOLIHHJKOX-GDLZYMKVSA-N 456.655 6.631 30 40 JKEB Cc1sc(NC(=O)CSc2nnc(-c3cccs3)n2C2CCCCC2)c(C#N)c1C 2181074 MLGKQOXEYNXDLA-UHFFFAOYSA-N 457.650 5.793 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c2C#N)C1 3621112 DKDUGIGDDYEKFP-CQSZACIVSA-N 486.018 5.451 30 40 JKEB CCc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 4066961 UIUNCPPPQSXNRA-VIZCGCQYSA-N 477.604 6.354 30 40 JKEB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 6878309 ZHEIRDHVNZSQKN-UHFFFAOYSA-N 487.054 5.106 30 40 JKEB C(#Cc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1)c1ccccc1 8408049 SEEGCDJFUKJDHE-UHFFFAOYSA-N 488.590 8.603 30 40 JKEB CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N 8445798 ABPGGGDTPVOLBU-UHFFFAOYSA-N 493.632 6.898 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 9042549 USHNTESJPBAJHZ-LJQANCHMSA-N 450.903 5.634 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9046337 QBHRDVKFXMTVCG-NRFANRHFSA-N 478.476 5.366 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccccc1 9304634 HWRQWEGHSACCSY-RINAVELBSA-N 461.381 5.480 30 40 JKEB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)no2)cc1OC 9597858 UMKINZOUMDMQSC-HNNXBMFYSA-N 465.575 5.695 30 40 JKEB C=CCSc1nnc(NC(=O)c2cc(Br)c(OCc3ccccc3)c(OC)c2)s1 9711791 DGMUGCATUPZRHY-UHFFFAOYSA-N 492.420 5.419 30 40 JKEB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726757 WJPSZBYBUQZLSC-CQSZACIVSA-N 483.688 5.587 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1C 9993944 OGLDXTNZKWSHRY-AREMUKBSSA-N 470.569 6.085 30 40 JKEB C=C(C)c1cccc(C(C)(C)NC(=O)NCCNC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1 12562960 ORWLAXBSGFTNRD-UHFFFAOYSA-N 462.638 5.522 30 40 JKEB CN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1 12600813 TVISIWJKOATCRC-ZQHSETAFSA-N 455.518 5.272 30 40 JKEB N#Cc1cc2c(nc1Sc1cc([N+](=O)[O-])ccc1C(=O)Oc1ccc(Cl)cc1)CCCCC2 13574912 MWXKWUKACFLTKF-UHFFFAOYSA-N 479.945 6.154 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1O 13894444 IZMJMSISBQSBDC-CTOFZRSPSA-N 462.615 6.616 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(OC)cc4)nn32)cc1OC 17315403 RRIXCAWTHZAGFK-XMMPIXPASA-N 474.561 5.019 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2nc(-c3ccccc3)sc2C)[C@@H]1c1ccc(C)o1 20219693 MZKSNKVFRAQMCN-QHCPKHFHSA-N 493.629 5.330 30 40 JKEB C=CCc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 27792689 UBLPEFNUQLBKBZ-HSZRJFAPSA-N 451.570 5.673 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C(C)C)C2=O)cc1 28627963 AGMLFSAGDWRDNZ-PXLXIMEGSA-N 461.612 5.714 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(OCc4ccccc4)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984346 KNYFESFGNWDHQU-UHFFFAOYSA-N 499.563 6.363 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C(=O)N=C2O)ccc1OC 59104847 MMRNCLUQDHSFPY-CVKSISIWSA-N 496.607 6.398 30 40 JKEB C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 95913892 GKQMMZUXYRXFOH-QBLSGNHRSA-N 456.711 6.725 30 40 JKEB biogenic CN(C)c1ccc(/C=N/c2ccc3nc(SCc4ccc(Cl)cc4)sc3c2)cc1[N+](=O)[O-] 100252153 QZOIWFOHXCDUQV-DHRITJCHSA-N 483.018 6.967 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1Cl 100261055 TWHOAFCZAWHGMZ-NSSJTHLCSA-N 463.342 5.490 30 40 JKEB CCN1/C(=C2/S/C(=N\[C@H](C)c3ccccc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 101379310 WVESMADMLKJYSQ-NRSCBJRZSA-N 498.117 7.466 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102542867 YOVYNXDVINRMGR-BUANBSPESA-N 472.541 5.987 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12 102818008 DVLZVXZYZBRNFS-UHFFFAOYSA-N 476.596 6.456 30 40 JKEB CCCCCCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1 103006591 ZSLSSLFJQWWFQZ-UHFFFAOYSA-N 463.091 6.500 30 40 JKEB Clc1cc(Cc2ccc(/N=C\C=C\c3ccccc3)c(Cl)c2)ccc1/N=C\C=C/c1ccccc1 104159200 GDJFHTNEKSKXAH-ADHGPKOLSA-N 495.453 9.416 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCOC)cc1 104187085 XVPUENCFDBYGFL-IUKMQXEJSA-N 465.590 5.050 30 40 JKEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cc(C)ccc3C)N(Cc3cccnc3)C2=O)cc1 105789402 GLGIACAFTURJDU-SSTAQYRCSA-N 458.587 5.167 30 40 JKEB CC[C@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1 215720950 HJABIDVYRLFWHP-ZAHDWXQSSA-N 478.832 7.302 30 40 JKEB Cc1ccc(Oc2ccc(/N=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)cc2)cc1 408542476 LSMMSHZMXXLRHN-MUFRIFMGSA-N 450.494 6.832 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(Br)c3)c2-c2ccccc2)cc1 408730407 GAFNBQLCXSGHKB-RUMWWMSVSA-N 491.432 8.633 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)ccc1O 408734900 GUGQTOIOICVHIQ-FDAWAROLSA-N 493.563 6.362 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(OC(=O)c2ccccc2)cc1 408758284 IGADNKNGZUDXNU-ZHZULCJRSA-N 479.355 5.560 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)cc1 408818955 ZCSMEYJRIBULFP-UUYOSTAYSA-N 469.969 6.177 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 408820482 WLCWGEBJOBFHQD-WQRHYEAKSA-N 478.795 6.076 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 408847267 UPEXTZKENQMLFV-SANMLTNESA-N 481.548 5.406 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OCC(=O)O 408909383 CRJHSGCVOXZYBD-GZFRWTSMSA-N 480.586 5.404 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)S/C1=N\c1ccccc1 408910295 JPWMDZXBAFWDQB-XJBRANNNSA-N 476.573 6.427 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1Br 408937072 HROOPZSMWLNVNA-UUOHNITCSA-N 487.441 7.733 30 40 JKEB CCCCCCOc1ccccc1/C=N/Nc1nc(-c2ccc(C)c(C)c2)c(-c2ccccc2)s1 408976387 QVLNXCMJXKZBTD-NJZRLIGZSA-N 483.681 8.499 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)c(C)c1 409010587 CJPBVIVWSCKGPZ-STBIYBPSSA-N 460.643 7.344 30 40 JKEB CCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(C)C1=O 409054766 BLZIUBFWRBQEHH-HPJGCCTDSA-N 475.364 5.170 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCCC 409071368 QWXYOEOHTWCJFJ-GZTJUZNOSA-N 489.355 5.186 30 40 JKEB Cc1c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc2n1C 409079389 FPSRECTUCPDUPR-ROHBYLRPSA-N 483.681 7.702 30 40 JKEB CC1(C)OC(=O)C([C@H](c2ccc(OCc3ccccc3C#N)cc2)c2c[nH]c3ccccc23)C(=O)O1 409115519 JIVSONKUFRTWFW-RUZDIDTESA-N 480.520 5.203 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409127326 PMKYUTPIWMWYFX-PXLXIMEGSA-N 488.005 5.729 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OC(F)F 409169931 RIBQPNCVIMBNEV-MZJWZYIUSA-N 462.562 6.050 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1 409212313 PUZLQZUUTKHMBL-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB C#CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409285442 NUTGNCKQVSAMMR-UHFFFAOYSA-N 490.485 5.043 30 40 JKEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC(C)C 409285854 UTOOTIVGNFYQAL-UHFFFAOYSA-N 484.394 5.264 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1F 409304644 KLAWKAQRUSOZEB-UHFFFAOYSA-N 481.369 5.711 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 409305124 LUQBDUMIQQYAHD-UHFFFAOYSA-N 471.399 5.312 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(F)cc2)o1 1531275245 KLTLQSHKOOGINL-WOLHVBPDSA-N 468.326 5.954 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 703149 QCPKQGCRMDOFFL-GOSISDBHSA-N 486.336 5.682 30 40 JKEB C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3 1818044 XWWXVXOFMDZNFI-UHFFFAOYSA-N 477.449 5.608 30 40 JKEB Cc1ccccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 2057898 BEOTYMMXOQDLNR-RUMWWMSVSA-N 491.432 8.633 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 2077230 IWAHQGFDQXADOP-AFUMVMLFSA-N 479.385 5.284 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C 2502082 GAWZTNWXELLWBQ-DEOSSOPVSA-N 474.944 5.387 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1O 3113144 VDWHMXRKCQDDEC-KIBLKLHPSA-N 492.156 7.029 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)nnc12 3292383 JIRIAIZDKKOXJK-DEOSSOPVSA-N 495.608 5.319 30 40 JKEB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cccc2c1=O 3432313 RIHQJUYGTCCVSV-UHFFFAOYSA-N 472.884 5.089 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1 4636541 OAKZTYVNCKNHTF-HSZRJFAPSA-N 488.937 6.528 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)OC3CCCCC3)c2C#N)cc1 8441168 QVDPWKRVYSUTQR-UHFFFAOYSA-N 458.583 6.264 30 40 JKEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 8738214 ICNLDIIBEWGKKU-LFVOPCPISA-N 467.780 5.020 30 40 JKEB CCCCOc1ccc(C(=O)/C(=C\c2ccc(OC)c(OC)c2)c2nc3ccccc3o2)cc1 8915582 XCXGTGQQFNAAGO-OQKWZONESA-N 457.526 6.447 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1)c1ccc(OCc2ccccc2)cc1 9244011 IJWKESUNDADJON-MHZLTWQESA-N 492.531 5.145 30 40 JKEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9313000 WFTGPOZKYMLUGX-WXTAPIANSA-N 469.537 5.187 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9379901 YWUCTLZPNLMDBG-HXUWFJFHSA-N 452.825 5.170 30 40 JKEB CC(C)c1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)cc1 9561861 NLXFRNONMIZCLW-UHFFFAOYSA-N 454.555 5.112 30 40 JKEB Cc1cccc(C(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C[C@H]2CCCO2)c1 9659775 XEMQMQTWFIMFDY-RUZDIDTESA-N 461.565 6.434 30 40 JKEB CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)cc1)C2 9805271 CHUUUARDBSYSGD-CHJDUVSTSA-N 452.598 7.153 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1C 9994079 ZKTLROAARNCRIC-HHHXNRCGSA-N 482.580 5.857 30 40 JKEB COc1ccc(C(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)cc1 11691440 UHWGMCITDOZXJO-UHFFFAOYSA-N 462.474 5.248 30 40 JKEB Cc1ccc(N/N=C(/C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 13659313 BLTMIWADHYJSJA-ONUIUJJFSA-N 465.332 5.327 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@H]3c2ccc(F)cc2)cc1 13943411 DTLPAZMSUHXOIQ-UVDDSOTQSA-N 498.598 6.781 30 40 JKEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1ccc(N(C)C)cc1)c1c(ccc3ccccc13)N2 14945105 HPHGDQIOWYDFOA-OZXSUGGESA-N 454.570 5.506 30 40 JKEB CCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 18244434 JGJWEDRYUQISMX-SANMLTNESA-N 478.589 5.656 30 40 JKEB Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)cc1 20103719 UPOHTZSKKJWNDN-UHFFFAOYSA-N 488.071 7.534 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2c[nH]c3ccccc23)c(OC)c1 22748719 HRWGCIRYXNHPDW-JWRCQZCYSA-N 490.563 5.951 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(OC)cc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 26442310 PXXYVUFGFNWRGB-UHFFFAOYSA-N 472.614 5.178 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 35363823 ACWNTJJUZAIOLW-KYNMECNVSA-N 498.748 7.660 30 40 JKEB biogenic CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(OC)cc2)cc1 44859370 GSRUTRVYTYXLDO-RUZDIDTESA-N 486.572 5.201 30 40 JKEB C=C(C)COc1ccc(-c2c3oc4c(O)c(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc1 96114136 DXVOVMUYTIDXML-UHFFFAOYSA-N 499.567 6.552 30 40 JKEB biogenic CC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 100077371 PKVHEWOVDKIYOI-UUOWRZLLSA-N 453.941 5.792 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 100116113 WLFSRGBJHRDROR-DUSMRRGCSA-N 473.617 7.170 30 40 JKEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 100245083 ZOJMSRGGPBFXDP-MLIREZTKSA-N 499.942 5.738 30 40 JKEB CCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100494972 FWPVKVWIABKACB-UHFFFAOYSA-N 475.289 6.202 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C)c3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 102144789 JTYLHNWBQJQYJY-ILRPLKKTSA-N 496.032 7.356 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 102695786 JQIYBVMWJYBVSF-AYWGPLOBSA-N 460.530 5.224 30 40 JKEB CCCCCCCCCCOS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1 103650685 DPRDTUANVMMUDP-UHFFFAOYSA-N 470.609 5.572 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1/SC(=Nc2ccc(Cl)cc2)NC1=O 408538848 CLRQXPXGYJZWER-CJLVFECKSA-N 477.457 7.624 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccc(Br)cc1 408587757 AFHCXEVALDRYID-VULFUBBASA-N 451.320 5.459 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cccc(OCc4cccc5ccccc45)c3)S2)c(C)c1 408723889 YUSQBFGKDYWOEA-WPWMEQJKSA-N 464.590 6.927 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1OCC 408726880 WDJUGKKTQFQFIH-BGTPXQLESA-N 472.610 6.909 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)c2C)cc1 408738556 LYOVIIOMZZMFKP-QRVIBDJDSA-N 494.016 6.124 30 40 JKEB CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N/N(c2ccccc2)c2ccccc2)c1Cl 408815123 RRAMZJFBILUVDH-STBIYBPSSA-N 494.378 7.679 30 40 JKEB C#CCOc1ccc(Br)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2 408820134 VMNIIOUQCXNHSQ-SANMLTNESA-N 458.355 6.288 30 40 JKEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)N1C 408856252 JQBSMVWLCJMVIH-FLIKEUPFSA-N 471.793 5.766 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)S1 408882061 OYUNJFGRQSUQAI-QRVIBDJDSA-N 464.974 6.128 30 40 JKEB 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COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccc(F)cc1 409404783 RBRFOXQKBVWUTR-UHFFFAOYSA-N 479.511 5.672 30 40 JKEB CCN(CC)c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531114804 QGRXOSUYSOFVFU-MYYYXRDXSA-N 455.400 5.185 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CC)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037875609 WNPLCLUZNAAXRB-OBFMXLEASA-N 479.400 6.682 30 40 JKEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C#N)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 937278 BVSHIGKRWJRVNN-QFIPXVFZSA-N 482.609 5.443 30 40 JKEB COc1cc(Br)c([C@H]2Nc3c(ccc4ccccc34)C3=C2C(=O)CC(C)(C)C3)cc1OC 2178001 ZDIBFQBDNNULFL-AREMUKBSSA-N 492.413 6.929 30 40 JKEB COC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2200727 GTHZSDXZTUDJMI-NRFANRHFSA-N 459.980 5.065 30 40 JKEB N#Cc1c(NS(=O)(=O)c2ccc3ccccc3c2)n(Cc2ccccc2)c2nc3ccccc3nc12 2319909 CZFTVEJYZVJRET-UHFFFAOYSA-N 489.560 5.458 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Cl)c2)nc1C 2703951 FLRWUYFGVIXXHX-IBGZPJMESA-N 492.940 5.304 30 40 JKEB 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CC(C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl 409280474 KEOLMBYNFREELZ-UHFFFAOYSA-N 485.893 6.405 30 40 JKEB Cc1ccc(C)c(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c1 409293104 HAHHPLGZQBCOPK-UHFFFAOYSA-N 486.575 6.716 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC#N 409294656 BVTZITKVIPCZDN-UHFFFAOYSA-N 464.953 5.281 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409360137 LLJPQCJDPZLMSX-UHFFFAOYSA-N 475.039 5.290 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C 409408581 YONALBODYIIYJM-UHFFFAOYSA-N 493.523 5.270 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(C)=O)cc2)o1 1531268605 LLTPIMZBWFCGOD-FYDYWCEBSA-N 492.373 6.017 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(F)cc1 1531310257 WTTQBCDLEYHQPF-NXYZXBHKSA-N 467.342 5.485 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1c(Cl)cccc1Cl 687254 ZAHMJQZXBHKLGS-UHFFFAOYSA-N 499.390 6.709 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1-c1ccc(C(C)(C)C)cc1 2626000 SACHNRARGBYJAD-UHFFFAOYSA-N 469.542 5.207 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC 2765642 FINYWJVWWNXNIP-CRICUBBOSA-N 493.625 5.613 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)nc1 4083821 CGICQPHYZHTRMD-AWQFTUOYSA-N 453.705 5.596 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc4ccccc4c3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21 4109168 RVMOMBBSHJKAKO-GZCDXWOBSA-N 481.602 6.724 30 40 JKEB COc1ccc(/C(=N/Nc2ccccc2)[C@@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1 5824052 GHICATZYFRPCNE-GAMYZJQTSA-N 478.548 6.216 30 40 JKEB Cc1cc(-c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)n2c(nc3ccccc32)c1C#N 6142999 RDSQZRKCGMCLIC-QZTJIDSGSA-N 458.587 5.001 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc(C(F)(F)F)cc1 8817428 CCTSECXVPYHOKH-HXUWFJFHSA-N 482.424 6.411 30 40 JKEB O=S(=O)(c1ccccc1)[C@H](/C=N/OCc1ccc(F)cc1Cl)c1ccc(Cl)nc1 8888053 VHFADMHTNQHFTO-QZUPYORJSA-N 453.322 5.245 30 40 JKEB CN(CC(=O)Nc1sccc1C#N)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 8988180 YBBLLHRKZYUDBS-UHFFFAOYSA-N 461.978 5.196 30 40 JKEB CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC)[C@H]3c2ccccc2)cc1 9043649 IYMQIBPDNMHHID-QNLPTKCRSA-N 494.635 7.176 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nccs2)cc1 9185658 UKTJGSJYXZMNMY-OAQYLSRUSA-N 464.543 5.112 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCOC)cc1 9272673 DIPOGDLFCOBAJA-MHZLTWQESA-N 485.580 5.361 30 40 JKEB CCCCCC(=O)N1c2cc(C)ccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 9452754 WXEAZZFEJONOEK-QNLPTKCRSA-N 496.626 7.615 30 40 JKEB Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)n(C2CCCC2)c1C 9641997 SLQWCTCODLLAKA-UHFFFAOYSA-N 451.596 5.277 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(C)cc3)n2C2CCCCC2)cc1 9884427 CPLVYBUYFXETKU-UHFFFAOYSA-N 489.645 5.806 30 40 JKEB Cc1cccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2-c2ccccc2)c1 9982841 YJRKTKCGSMYVGA-UHFFFAOYSA-N 453.571 5.282 30 40 JKEB FC(F)(F)c1cccc(OCCO/N=C\c2ccnn2-c2ncc(C(F)(F)F)cc2Cl)c1 12957044 PRSFPVQDOGHPGH-KYMQWJLESA-N 478.780 5.388 30 40 JKEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3c(C)nn(-c4ccccc4)c3Cl)c12 13112473 ZEDCATFWJAMDFH-CCEZHUSRSA-N 455.949 5.827 30 40 JKEB O=c1oc2c(Cl)cc(Cl)cc2cc1-c1csc(N/N=C/c2ccc(Br)cc2)n1 13739236 CYXKNLSEJQRXMQ-LIMNOBDPSA-N 495.185 6.432 30 40 JKEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)c3cn(CCC#N)c4ccccc34)c2C)cc1 15151752 CSEXIQVUXHRZIU-BUHFOSPRSA-N 480.568 5.164 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H]1c1cccs1)c1ccco1 16742349 FKKFHDSMPVDZHP-KRWDZBQOSA-N 499.570 5.407 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)c(Cl)c2Cl)nc2sc(C)c(C)c2c1=O 16755601 LMRJBHKWHGAWKI-UHFFFAOYSA-N 473.834 6.196 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(F)c1)c1c(O)nc(SCc3ccccc3F)nc1N2 17177778 ZONBZZLFZVVKIN-IBGZPJMESA-N 451.498 5.317 30 40 JKEB COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1OCc1ccccc1 19682292 QHHMOASXEAKBQY-STKMKYKTSA-N 489.619 5.996 30 40 JKEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3cc(Cl)ccc3C)S2(=O)=O)cc1 20558806 SAICSJXJTLGJDM-OEAKJJBVSA-N 452.963 5.443 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2cccs2)n1 23994992 FNFYQKJDJIJTOK-UHFFFAOYSA-N 482.700 6.818 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164945 OGIVTXGSSRUWRV-MHZLTWQESA-N 496.563 5.396 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1cccs1 35366089 SLIIEPATBUXUAY-CQOMAHRCSA-N 465.622 6.061 30 40 JKEB Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1O 36092148 CZEVBQDTJJAPAA-UVHMKAGCSA-N 457.873 6.974 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 44858807 CVCBUGGGISKCMF-HSZRJFAPSA-N 460.965 5.755 30 40 JKEB CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 44858916 HRLATXNLJQULIR-AREMUKBSSA-N 468.601 5.973 30 40 JKEB O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 57095720 YXFWFCBXXAZQNH-FSRJSHLRSA-N 477.530 6.085 30 40 JKEB C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)c1cn(CC)c2ccccc12 57291697 NWCGBRIGEJXDCM-UHFFFAOYSA-N 487.629 5.212 30 40 JKEB CC1CCN(c2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 57313321 ABCDYGDOEIKKQM-SFHVURJKSA-N 480.634 6.168 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cccc2ccccc12 59566955 SJOSCMOVRIWJME-UCQKPKSFSA-N 492.431 7.446 30 40 JKEB O=C(/C=N\c1ccccc1)c1cc(C(=O)/C=N\c2ccccc2)cc(C(=O)/C=N\c2ccccc2)c1 68563372 GXQHBEFUBNHVIY-UOJYOAJFSA-N 471.516 6.442 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 96336841 MBCDPKXWFKCZDU-HSZRJFAPSA-N 450.966 5.591 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CC(C)C)C3=O)o2)c1 101428713 FUXAYTHUBVGJLQ-CMNMZUORSA-N 460.555 5.993 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102864872 ADIAPZQSQREUGL-IUKMQXEJSA-N 498.604 6.445 30 40 JKEB CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525611 UKOFMXPVNDBXES-UHFFFAOYSA-N 496.298 8.501 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 408538355 LMAJLSFKCFICIM-CJLVFECKSA-N 468.981 6.054 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC 408538858 CPCGIMHVAHYYAO-HKOYGPOVSA-N 487.065 7.370 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C)c(C)c1 408594597 ITNXMOAJSCTQES-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 408749167 FBHDKTMWEBJXLZ-AQHIEDMUSA-N 462.249 5.230 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC#N 408756809 XPGLLVNMWDDYLL-UYRXBGFRSA-N 486.391 5.204 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCc1ccccc1 408757057 ZKHSGCWCTILWJU-JLPGSUDCSA-N 493.028 6.772 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)S2)cc1 408760196 UGMIPVFXQNTICV-MYYYXRDXSA-N 469.566 5.600 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc4ccccc4c3)S2)cc1 408766108 OVSMNOWZZNWRDP-IMRQLAEWSA-N 464.590 6.873 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)S2)c(C)c1 408767954 ASKGWDIQYGIDBP-XYGWBWBKSA-N 457.643 6.900 30 40 JKEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O 408906485 BWZZITRXTMBXNR-GEZLPURSSA-N 450.563 6.653 30 40 JKEB O=C1/C(=C/c2ccccc2)S/C(=N\c2ccc([N+](=O)[O-])cc2)N1CCc1c[nH]c2ccccc12 408933044 GYIVMSGGBOVYLB-KKOPTWAASA-N 468.538 5.923 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)c1 408937600 GZEFQJHOQWXKRX-NHDPSOOVSA-N 465.962 5.646 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 408943377 SCUMPEODSFCKGL-HGPMORKZSA-N 485.425 7.591 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408964177 BLXLYKAWSVLMLU-AEVKUXSFSA-N 478.061 7.279 30 40 JKEB CCCCCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cccc1OC 409055726 APKSQVAOOZKALL-KJPCCVEBSA-N 454.548 5.196 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 409107623 SEYDVNMWKAEGGH-IPBVOBEMSA-N 494.857 6.086 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1ccc(Cl)cc1 409199450 DHZIPGPYKHHMGW-DHRITJCHSA-N 491.756 6.591 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(C)cc1 409203697 YJBRHKCPIQUIDI-JFLMPSFJSA-N 452.392 7.103 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2)cc1 409404643 QLCMGSRGQSPCDE-UHFFFAOYSA-N 488.547 5.272 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)cc1 1852118 ZQSNOPDGVNVZHS-CJLVFECKSA-N 487.463 7.080 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(I)c1 2066175 XBZMQJSSHOGLRN-HXUWFJFHSA-N 493.385 5.239 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC)c(OC)c1 2069354 CJGQCANRNNNKLU-DEOSSOPVSA-N 455.595 5.431 30 40 JKEB Cc1ccc(-n2c(NS(=O)(=O)c3ccc(Cl)cc3)c(C#N)c3nc4ccccc4nc32)cc1 2223315 HWBLWEGHSHTCQW-UHFFFAOYSA-N 473.945 5.208 30 40 JKEB CCCCOP(=O)(OCCCC)[C@@]1(NS(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21 2276008 YTKZIUFDINVYGN-DEOSSOPVSA-N 491.546 5.397 30 40 JKEB Brc1ccc(OCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1 2594231 ZRYMWARMZOHEOC-CVKSISIWSA-N 491.414 6.539 30 40 JKEB Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc2n1 2751582 WDKNDKPUTGNSEI-IBGZPJMESA-N 479.649 7.547 30 40 JKEB O=c1c2ccccc2nc(S)n1/N=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 6017295 LPBOTKBMXGNNGR-VULFUBBASA-N 457.946 5.074 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 6077199 RKRWNVPAMMJTGW-GDLZYMKVSA-N 494.547 7.326 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 6195966 QXKYIXVIMGBPGK-QYBDOPJKSA-N 493.625 5.700 30 40 JKEB O=C(/C(=N/Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1cccc2ccccc12 6528389 NXRJLHUUGAPQQT-COOPMVRXSA-N 483.376 6.229 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 8951308 WJRJISVJZNKPPE-RSFOSLOZSA-N 452.964 5.175 30 40 JKEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCc2csc(C)n2)cc1 8988256 NRMKNIVJMPSKPQ-UHFFFAOYSA-N 495.626 5.246 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 9007859 HGWXOLTZRYYRMF-QHCPKHFHSA-N 488.540 5.925 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c(OC)c1OC 9130434 AIEDEWYUQNGEGQ-XMMPIXPASA-N 476.573 5.265 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 9174813 YCJXRLQGQMHKCK-OAQYLSRUSA-N 476.941 5.741 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 9264361 KCSYPUBIUTYNQG-MYUZEXMDSA-N 484.939 6.740 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9380453 YWYAIVQOKBROBH-SANMLTNESA-N 470.569 5.512 30 40 JKEB C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1[C@@H]1COc2ccccc2O1 9884640 ZSMWGVCGSSPJGQ-DEOSSOPVSA-N 484.581 5.521 30 40 JKEB O=C(/C=C/c1cc(Br)cc2c1OCOC2)c1cc(Cl)ccc1OCc1ccccc1 11027054 PYOQVAGHYZAVES-SOFGYWHQSA-N 485.761 6.444 30 40 JKEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCC(c3ccccc3)CC2)cc1 12652714 YCUVJBVFPAEYFU-UHFFFAOYSA-N 494.573 5.530 30 40 JKEB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 12815111 FYTHNMZESCPKJW-UHFFFAOYSA-N 484.547 5.357 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 13715151 REWMAGMAYRTANA-WAMJVRJTSA-N 453.567 6.023 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(Cl)c1 14134223 NOSRZOBHCITVOH-UHFFFAOYSA-N 471.026 5.859 30 40 JKEB O=C(/C=C/c1cc2ccccc2[nH]c1=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 17191585 DDOJKAMRKGNSMT-JLHYYAGUSA-N 452.897 5.586 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(-c3ccccc3)cc2)cc1OC 18198415 MQKDGAIKVMAJRX-DWACAAAGSA-N 478.552 5.378 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 24081023 TXWPWGXDIRLFMR-AREMUKBSSA-N 476.617 5.213 30 40 JKEB N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)N1CCc2ccccc2C1 25572515 KDHNZFHZUQZGRL-UHFFFAOYSA-N 483.622 5.003 30 40 JKEB Cc1ccc(S(=O)(=O)C(=C\c2ccccc2)/N=C(\NCc2ccccc2)c2ccccc2)cc1 33372876 YWGKMTRAZUFPBO-HFTWOUSFSA-N 466.606 6.004 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc2c1 38180017 OMWDGBHPFKMFMF-JUCPORTRSA-N 494.345 7.135 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(C)cc1 59105939 LVGASCVJGKHYBK-BUVRLJJBSA-N 462.546 6.003 30 40 JKEB CCCCCCCCCCCCOc1ccc(/C(CC)=N/Nc2ccc([N+](=O)[O-])cc2)c(O)c1 100943458 YNACSGMNAWUVQJ-PBBVDAKRSA-N 469.626 7.826 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 106696139 POAOCOLHOPMECA-PGMHBOJBSA-N 495.532 5.009 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C/c1ccc(OCc2ccccc2)cc1 408751816 CCGPDNZGKXGOHO-KGENOOAVSA-N 465.372 5.920 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(OC)c3)S2)cc1 408763006 DGSKBZKWJKWDFP-VEILYXNESA-N 494.616 6.881 30 40 JKEB O=C(NCc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408772863 NQKLBJFGAXUPMC-YCPBAFNGSA-N 485.154 5.899 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3c(C)n(C)c4ccccc34)C(=O)N2c2ccc(C)c(C)c2)cc1C 408827981 VMMNVQYJHODRGN-NGEORXKJSA-N 479.649 7.529 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1CC 408845609 KSCSUSGKHOOUJQ-UYLZVCPASA-N 479.827 5.994 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@H]4C)C3=O)cc2)c1 408863264 LNPTZHLGHHOKPW-NIPYRAOYSA-N 496.676 7.757 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc3[nH]c4ccccc4c3c2)S/C1=N\c1ccccc1 408880637 GKNIISKRDJQUIM-IEBFIEQNSA-N 465.622 7.504 30 40 JKEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\NC(=O)N(Cc2ccc(Cl)cc2)C1=O 408932618 YGRLAOPVCJJCBX-YSMPRRRNSA-N 493.950 6.037 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1 409063811 AFRMJQIFGRBUAF-KOEQRZSOSA-N 466.515 5.240 30 40 JKEB CCOC(=O)c1c(/N=C/c2ccc(OCC(=O)Nc3ccccc3OC)cc2)sc2c1CCCC2 409067881 ZZNUSBWIFKUHKL-LQKURTRISA-N 492.597 5.580 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O 409175003 XPOLWYNJMXGSLG-DHRITJCHSA-N 494.532 5.706 30 40 JKEB O=C1C(=Cc2ccc(OCc3ccc(Br)cc3Br)cc2)C(=O)c2ccccc21 409187517 RLDMXXBPVKPKIC-UHFFFAOYSA-N 498.170 6.253 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1cccc(F)c1 409214830 UULCPPMWUALCCV-RPPGKUMJSA-N 462.746 6.888 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1O 409219758 UPNBAPOPLHVRHY-OEAKJJBVSA-N 459.283 5.938 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c(C)c1 409254958 JYQSHUQNTLZQRQ-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB Cc1ccccc1-n1c(C)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1C 409308184 WNZCHKUQMHHTJZ-UHFFFAOYSA-N 472.548 6.408 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(C)(C)C)c1 409312204 KBAIMSXAIZXZNM-MRXNPFEDSA-N 470.411 5.980 30 40 JKEB CCCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O 605708496 KIXWKGKZSPFKJN-LVDKMRDZSA-N 467.718 5.210 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)cc1 1531304507 FSVYOKIMDVITCB-FYHAJLKWSA-N 456.384 5.561 30 40 JKEB O=C(Cn1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21)Nc1ccccc1 1531385593 WFCHMEVUFCJFII-BIZUNTBRSA-N 497.558 5.539 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 797834 VBLHFBXUYLZRET-OAQYLSRUSA-N 466.320 5.995 30 40 JKEB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1 1103736 DEWSOJSGVUPDES-UHFFFAOYSA-N 487.503 5.777 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(OC)cc2)cc1 1413490 KCFWNLTVCFJWSH-SANMLTNESA-N 482.536 5.006 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 2028957 UNEJXQUKZWKKHO-JOCHJYFZSA-N 490.438 5.795 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2c2ccc(C)c(C)c2)cc1C 2084407 ALLWQUYYRLTZPQ-XTGJVPKCSA-N 491.012 7.111 30 40 JKEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)c1 2396050 GZMUTEWHWUNLFB-FJEPWZHXSA-N 459.513 5.091 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 2704071 HRGYJYPLHGQFSJ-SANMLTNESA-N 481.504 5.140 30 40 JKEB C=CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1c(CC)cccc1CC 3311968 UCMONLIOZCJSLB-UHFFFAOYSA-N 475.445 5.760 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc(C)c4)c(OC)c3)S2)cc1 3666559 BZLMJFRKFVARNR-BUVRLJJBSA-N 460.555 5.483 30 40 JKEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 8415300 XITUULZIJCJTJI-OAQYLSRUSA-N 473.317 5.334 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 8441705 UNGRSTTUHHKJII-QHCPKHFHSA-N 475.969 5.569 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C#N)C1 8832434 PPKJZPNUMDQFCL-AWEZNQCLSA-N 473.425 7.590 30 40 JKEB O=C1/C(=C/c2c3ccccc3cc3ccccc23)CC/C1=C\c1c2ccccc2cc2ccccc12 8844384 IUCKCDRBGGLSDJ-GPAWKIAZSA-N 460.576 9.129 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 9019695 JICKGDHCUOWZQD-QHCPKHFHSA-N 463.917 5.530 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9069663 WWUFACJMBCPGCG-RUZDIDTESA-N 496.632 6.994 30 40 JKEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)c1 9763058 VUPUWUUTOVMRFG-HZVWYJMBSA-N 473.598 5.288 30 40 JKEB Cc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c(C)n1-c1ccccc1 12559277 AARCACZDXUQZLF-ZMOGYAJESA-N 451.393 6.426 30 40 JKEB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1 12696480 RUXMYGRINWYXCB-UHFFFAOYSA-N 496.489 5.628 30 40 JKEB O=S(=O)(/N=C(\c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 13306763 ARRTXHINCFKBQM-NVQSTNCTSA-N 495.648 5.229 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3c(-c4ccc(Cl)cc4)c(C)nn32)cc1OC 14163709 HNVOVOJWXHDDJT-DLUDVSRJSA-N 463.965 5.797 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(C(F)(F)F)c1 15946593 NJKBBNCWAMVCLF-RTEAWMDESA-N 493.576 6.488 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)cc2Cl)cc1OC 18198474 NBNFLEJOXVJPJF-DMZKTXOQSA-N 471.344 5.018 30 40 JKEB CC1=C(C(=O)OC2C3CC4CC(C3)CC2C4)[C@H](c2ccccc2F)C2=C(N1)c1ccccc1C2=O 20568868 QVBOETGPURIPTR-LLKSUMENSA-N 469.556 5.762 30 40 JKEB CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3ccc(C)cc3)N3CCOCC3)o2)CC1 27793513 CXVNQSNMYDMYCS-GCKKQHTFSA-N 450.627 5.804 30 40 JKEB C=CCN1c2ccc(C(=O)Nc3ccc(Br)cc3F)cc2-c2ccccc2S1(=O)=O 33271944 BJVAELVLUAIEDG-UHFFFAOYSA-N 487.350 5.202 30 40 JKEB COc1ccc(/C=C/c2nc(C#N)c(N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)o2)cc1OC 36369954 XTQFSJDYAOBCLM-LSCOQLALSA-N 486.616 5.133 30 40 JKEB biogenic CCCCCCCCCOC(=O)C(=Cc1ccc(O)cc1)C(=O)OCCCCCCCCC 59664103 UDICSNZYFBJWIK-UHFFFAOYSA-N 460.655 7.363 30 40 JKEB COc1ccc2c(c1)NC1(CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC1)c1cccn1-2 72336304 VSQPFQJPIZKSNX-UHFFFAOYSA-N 488.635 6.102 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1 102490086 YAAAJCVYGKUIJT-AYWGPLOBSA-N 470.550 5.630 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102509604 QSEMUEWIVXAXPX-NHFXJNLRSA-N 480.929 5.568 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2)cc1 102538288 QZQUKCXVEPYVRW-ZZIWUOEGSA-N 484.577 5.938 30 40 JKEB CCCCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O 257199314 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O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923620 DJRCAKSUEIKZQA-OZJHFHSKSA-N 496.346 5.129 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 8973538 JUWZEPRLVQCKTK-JOCHJYFZSA-N 488.634 6.747 30 40 JKEB C#CCOc1c(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(Br)cc1OC 9232528 YFCQIRIMZKUBCI-WOJGMQOQSA-N 474.401 5.184 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OCc1ccccc1C#N 9233861 GIAQLSCKORHWOM-AFUMVMLFSA-N 486.618 6.169 30 40 JKEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 9292226 OXVHYZKKFQZTLQ-MTJSOVHGSA-N 479.282 5.071 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 9593422 VKUYCQDTHBZYMA-AREMUKBSSA-N 485.511 5.293 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 9631400 AZJCDYQPZXPVNX-PNQUVVCRSA-N 486.494 5.498 30 40 JKEB O=C1CCCC2=C1C(c1ccc(OC(=O)c3ccc(Cl)cc3Cl)cc1)C1=C(CCCC1=O)O2 9720497 SNOYTXNWLCPTBJ-UHFFFAOYSA-N 483.347 6.341 30 40 JKEB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc(C#N)c(Cl)c1 12778106 MFGJXNOHNYPXRQ-CYBMUJFWSA-N 499.379 5.336 30 40 JKEB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O 15882860 YSGHIUGQKIYTEB-UHFFFAOYSA-N 458.333 5.326 30 40 JKEB CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 16728927 IWBPVFVATLSQNA-UHFFFAOYSA-N 476.951 7.764 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 16751180 RZTLYRDDEUWGCZ-SANMLTNESA-N 467.521 5.154 30 40 JKEB CC(C)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3cccs3)s2)cc1 16753162 ZSAUZARMYXJBQP-VULFUBBASA-N 481.046 7.347 30 40 JKEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)cc1 17041234 ABSRVIXYZCMGNV-HXUWFJFHSA-N 463.990 6.001 30 40 JKEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(OCc2ccccc2)cc1 17316785 VJPOJBQQMFOQFB-QFIPXVFZSA-N 487.625 5.662 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])c(C)c1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N 17611222 YIXUXSCEBVGKPE-DKRHUIDYSA-N 488.547 5.804 30 40 JKEB CCOc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3cc4c(cc32)OCO4)cc1 18199962 QYGDIPGMRYWMJY-SONOPUAISA-N 499.563 5.789 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 19536716 GVCHAAWXLMRZIJ-SANMLTNESA-N 459.586 5.821 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c1 25398313 OVWNQSBZRMJCFJ-UHFFFAOYSA-N 466.541 5.054 30 40 JKEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 32971571 YPTZIJJXHGIIGM-ZIADKAODSA-N 481.625 6.325 30 40 JKEB C=CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccccc1C 34702273 HVSNYVJJRDPOTJ-UHFFFAOYSA-N 452.668 6.026 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cc2cccc(OC)c2o1 35074191 SGVKHNQQOSCKLJ-UHFFFAOYSA-N 499.936 5.178 30 40 JKEB Sc1nncn1/N=C/c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1 36611389 CCBHMPJQDAQCLX-WSVFEZOKSA-N 472.568 5.888 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(C)c(C)c1 71405291 HPOQTWRKSTXAKN-FGGSVNHKSA-N 462.402 5.757 30 40 JKEB C#Cc1cccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2Cc2cc(C)on2)c1 72282621 SXAFCKCNEVUMGM-YMVPSHTBSA-N 492.988 5.087 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)c2ccc3c(c2)CCCC3)S/C1=N/c1cccc2ccccc12 100971593 JQRARBZSNFDYAR-GJIYGYJRSA-N 454.595 6.109 30 40 JKEB CC1(C)CC(=O)C(C(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccco2)C1 101116684 CPYLIYAWTOBEGL-UHFFFAOYSA-N 494.457 5.367 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 102548478 BNIJXPANCLRYKE-NXLSWJSLSA-N 476.960 5.536 30 40 JKEB CC[C@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 102905923 NREPKROTHSGASH-KMUFRDIKSA-N 477.417 5.145 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1 138689051 IGDCXVKJOSUYGK-UHFFFAOYSA-N 487.040 6.995 30 40 JKEB Cn1cc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c2ccccc21 253402078 GAIFSJKTWFGLGC-KQFRHJRUSA-N 475.422 5.653 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(C)C2=C1C(=O)CCC2 408540336 QIHAGRWUFOSMHW-UHFFFAOYSA-N 470.053 7.123 30 40 JKEB CCOc1ccc(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408723271 SKNWBXHWVFETCZ-JVWAILMASA-N 457.555 7.151 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(I)c1OCC 408735356 OHDHPNQQTDKPFZ-BOPFTXTBSA-N 452.313 5.418 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(C)c3)c2-c2ccccc2)cc1 408742935 QQNWDWPUMAHCRZ-GZZLJNBRSA-N 456.589 8.269 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC 408783156 KROPCWWLYAWHHP-QFXXMJIKSA-N 473.436 5.738 30 40 JKEB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccc(/C=N/c2cccc(Cl)c2)o1 408827621 LNUNOEVTJXRQGW-LQKURTRISA-N 499.419 6.728 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C1=N\c1ccccc1 408865627 DGFSNQFOHJKIBR-FCPMLIGISA-N 460.574 7.268 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1OC 408909995 VORSKTYTZHZVOU-GQWYCCIISA-N 458.583 6.459 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3C)N(C)C2=O)c1C 408968335 VOPMPWATLMXISY-NLIPKUAKSA-N 473.598 5.897 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OC)c(OCC)cc2Cl)C1=O 408997878 OSSJUQKDBLFDHJ-UNOMPAQXSA-N 459.951 5.291 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cn2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 409067590 FSPVEKIOTPZZHN-XODNFHPESA-N 453.424 5.766 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1ccc(C)cc1 409087998 DKNHFPDKTJXXHG-UQQQWYQISA-N 453.538 6.046 30 40 JKEB CC(C)COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409089463 INSRJSKLBZVORU-WPFDCGBFSA-N 488.697 7.937 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)cc1 409108963 ZWZXZQCCWIRAOY-KKMKTNMSSA-N 489.406 5.345 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OCC)c3)o2)S/C1=N/c1ccccc1 409162030 CCTVBZLMZUJZEE-TVBXNAKKSA-N 460.555 6.137 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1CNc1ccc(Cl)c(Cl)c1 409197682 MCLOWVAWVXJFPB-UHFFFAOYSA-N 466.000 6.695 30 40 JKEB C#CCOc1c(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Br)cc1OC 409202660 SMKAKILAOYPZDL-FKSSYULRSA-N 485.447 6.304 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1Cl 409217026 NHMOSZNETRPLIJ-IFRROFPPSA-N 461.537 5.387 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409275986 NPKGTRIEZLKEGU-LBPRGKRZSA-N 478.774 5.189 30 40 JKEB C[C@@H](Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409283371 PNNTWLFSDZDROH-CQSZACIVSA-N 488.371 5.485 30 40 JKEB C=CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409293188 JLMPLINLDRUFCG-UHFFFAOYSA-N 466.925 5.453 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1 409364987 YIKTZPZCOFVHHT-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)cc1Cl 1531263180 ONXMVUSUNOYIEL-FOKLQQMPSA-N 453.167 5.691 30 40 JKEB CC[C@@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384623 JGFBGKQGIAWTNE-AKBIMGJMSA-N 472.501 5.040 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(F)cc1 2424455 JDIXBZHCKWANAF-UHFFFAOYSA-N 457.553 5.761 30 40 JKEB N#Cc1c(/N=C2/C(=O)Nc3ccc(Br)cc32)oc(-c2ccccc2)c1-c1ccccc1 3238413 PAFQCVRZWITWJR-UHFFFAOYSA-N 468.310 6.321 30 40 JKEB N#C/C(=N\Nc1c(Br)cc(Br)cc1Br)c1nc2ccccc2[nH]1 4262764 ANUUDVHYJNREGC-LPYMAVHISA-N 497.976 5.190 30 40 JKEB COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/Cc3ccc(F)cc3)C(C)(C)Nc3ccccc32)S1 6077071 PFPMUZBSYYSBKG-MEFGMAGPSA-N 498.601 5.377 30 40 JKEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(-c4ccccc4Cl)noc3C)ccc21 8958737 HCRFHMVCZZVIQX-UHFFFAOYSA-N 465.937 5.493 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9008325 VEFPVRVLUZWXPW-SANMLTNESA-N 484.596 5.945 30 40 JKEB COc1cccc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1 9020146 GJZPHOVOTOVOIR-WVXBCFDCSA-N 478.592 6.314 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccccc2F)c2nccc3cc(OC)c(OC)cc23)cc1OC 9034001 XDLWKUXQNOBUEP-QCWLDUFUSA-N 490.487 5.018 30 40 JKEB biogenic CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312451 NIDZMDXXMBYRHD-HFJWLAOPSA-N 469.537 5.187 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)o3)sc2c1 9506867 PVVLCLQHRGPDSO-LJQANCHMSA-N 450.541 5.605 30 40 JKEB O=C1/C(=C/C=C/c2ccccc2)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 9530467 KUKGSMVFSRCQOI-KACMKLLYSA-N 483.339 5.389 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1ccccc1 9720637 MHHLOSOVCABWKG-JTUXUYRKSA-N 493.541 5.504 30 40 JKEB O=C1C2=C(Nc3ccccc3S[C@@H]2c2cccc(OCc3ccc(F)cc3)c2)c2ccccc21 10059701 JMQFREQFWWTVHH-GDLZYMKVSA-N 465.549 7.271 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(Cl)c(Cl)c1 12346982 TYOAXUGILMXMMY-IBGZPJMESA-N 454.357 5.673 30 40 JKEB COc1cccc(NC(=S)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1 12624452 SPFXARHELDAPLL-VFCFBJKWSA-N 452.583 6.486 30 40 JKEB CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@H](C)c1ccc2ccccc2c1 12821070 RPKRJCXIEZZONT-OAHLLOKOSA-N 453.336 5.129 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567227 ILRNKHRSMVQWOI-AVRWGWEMSA-N 457.505 5.122 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 13880837 VUTPWWPGTNUPIB-WSDLNYQXSA-N 496.394 7.027 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCCC)cc1 13882098 TYQZQOOJDJNSSL-LJAQVGFWSA-N 474.645 7.199 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1C#N 14010274 JZACGIVEWVTTJE-ZVHZXABRSA-N 489.984 6.081 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@@H]3Sc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2)cc1 14671930 IJEYNKDWGMIDFW-MHZLTWQESA-N 469.606 7.116 30 40 JKEB C/C(=N/Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(Br)cc1 14920772 VEZLGPCJRIDZHA-NHDPSOOVSA-N 451.187 6.171 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1OC(C)C 15321601 YYEHPEMJAVSDMI-GVHPLLPZSA-N 464.562 5.103 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1C 16729641 RVDJPUCIKJKYKF-RUZDIDTESA-N 464.606 5.012 30 40 JKEB Cc1c(-c2ccccc2)sc(/N=C\c2cc(Br)cc(Br)c2O)c1C#N 17025250 LGCDGDVJKXVFHT-RMORIDSASA-N 476.193 6.576 30 40 JKEB CCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3cc4c(cc32)OCO4)cc1 18199964 QYGDIPGMRYWMJY-SLQAJWMNSA-N 499.563 5.789 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccco1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)c1ccccc1N2 21722818 YNECMXKGBPCEEZ-HSZRJFAPSA-N 472.925 5.441 30 40 JKEB CCN(C(C)=O)c1nc(CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cs1 26704204 NKBFSJWQGINBNC-UHFFFAOYSA-N 468.551 5.822 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3cc(C=O)c4cc(Br)ccc43)c2C#N)C1 32124842 NFQDWRLREJNLOV-HNNXBMFYSA-N 498.446 5.939 30 40 JKEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 33736786 YMYNIBWLDGIFPT-LSFURLLWSA-N 461.212 5.153 30 40 JKEB CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC 100057460 KCMTVIZYKDBFFS-UHFFFAOYSA-N 479.922 11.881 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 102528517 SKZSJRNPKMUXQU-MRJHHRETSA-N 476.579 5.691 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCOC)cc1 102532227 PZBDAHOUJKFEJT-TXTDGAROSA-N 499.607 5.595 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 102536273 GMUNYXICXOQZEJ-HOGKFDNTSA-N 490.968 5.893 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 102872796 AHTFOOFCXBAYSR-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102874565 VKUXASXOVZAIPI-MOBKVPTQSA-N 490.968 5.975 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102877232 PXUAHBBIWOIATJ-AYWGPLOBSA-N 486.568 6.359 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102895136 YAIGOBAICXDWBB-IUKMQXEJSA-N 456.542 5.053 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 102927693 CDQWSMFJDQMGHD-YFVVEFNMSA-N 497.591 5.463 30 40 JKEB S=C1N(c2ccccc2Cl)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H](N2CCCC2)C12CCCCC2 103580472 ZNGHPXLITHMOBO-KGKWKLTNSA-N 496.164 7.270 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc(Cl)ccc1O 104364868 SMYWFHGKYOOJGS-QUPMIFSKSA-N 482.178 8.105 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccccc1C#N 106682980 PUGQVAQZWLXIFH-CFRMEGHHSA-N 490.968 6.036 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 118930153 XNZIMRUZBOZIBC-WCOPDNIUSA-N 470.738 7.178 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c2ccccc2n1Cc1ccccc1Cl 222357299 UOCUAURUGNTJOU-JWMIUSPWSA-N 469.972 5.038 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253500139 XNZIMRUZBOZIBC-HLDQORDMSA-N 470.738 7.178 30 40 JKEB biogenic N#Cc1c(/N=C/c2ccc(O)cc2O)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 408719684 PDORGIJKUFWUKW-IPBVOBEMSA-N 468.421 5.104 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)S2)cc1 408760818 AELRFRNJJGBANQ-QRVIBDJDSA-N 466.006 6.210 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2F)N(C2CCCCC2)C1=O 408845443 MZOLHOXHTSDCKV-BIEDDHLVSA-N 474.601 7.314 30 40 JKEB COC(=O)c1cccc(/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c1 408848139 QBLYDNJJDVHTFY-JJFYIABZSA-N 450.741 6.384 30 40 JKEB O=C(O)COc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1 408870138 VMHOZNWHWRZZRT-ZHUSSGSBSA-N 454.523 5.226 30 40 JKEB Cc1[nH]c2ccccc2c1/C=C1\S/C(=N/c2ccccc2)N(Cc2ccc(C(=O)O)cc2)C1=O 408917633 YTJZRJBYMIXHSQ-KOAGXIKISA-N 467.550 5.979 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)c2C)c1 408960941 JWGBIWPANPDORW-HZHRSRAPSA-N 475.570 5.171 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc(C)cc4)c4ccccc34)S2)cc1 408966874 QZSSUJNIUBQPGT-MFKUBSTISA-N 453.567 5.898 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cccn2-c2cccc(Br)c2)S1 409009044 RYRHATGLKIFZNF-UNOMPAQXSA-N 472.795 6.093 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OC(=O)c1ccccc1 409026765 XOSRWQXSXZEWMQ-CVKSISIWSA-N 488.525 5.782 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CC(C)C)C1=O 409080399 NNSAMSWRTGNDAV-XMJSJACSSA-N 469.821 6.915 30 40 JKEB COC(=O)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409085976 UFBJBTRFBKRUNR-CRIWNOGGSA-N 478.614 5.959 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409088126 DJHIRSRRTWPJBV-LPYMAVHISA-N 452.379 5.353 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 409101564 YHYFIIUFSALWPL-VULFUBBASA-N 477.318 5.931 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1c(OCc2ccccc2Cl)ccc2ccccc12 409102899 WNTFMZSEAZKAAB-AMVVHIIESA-N 499.876 7.445 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=NC(=O)c4ccc(Cl)cc4)NC3=O)c2c1 409148397 YLPBUGFGAKNQSO-HMAPJEAMSA-N 480.973 5.691 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Br)cc1 409211001 LNHXCCYYMUUXTL-VULFUBBASA-N 458.783 7.139 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1Cl 409213833 VTZNWFRMEGBCFX-ISHFRVPGSA-N 493.456 6.670 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Cl)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1 409256903 MSRUAOXTPCWZSG-UHFFFAOYSA-N 491.971 5.794 30 40 JKEB O=C(COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1)Nc1ccc(F)cc1 409280965 MQKUJSWVBYVMKF-UHFFFAOYSA-N 498.558 5.483 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409306621 QHSRYXVONOABSB-UHFFFAOYSA-N 494.595 5.652 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccccc1C 409363290 VKWMVEIHSSQIKO-UHFFFAOYSA-N 467.809 6.131 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=N\c2ccc(I)c(C)c2)cc1OC 409378285 ONLGALRSFUETIB-MYSNOUKZSA-N 457.739 6.190 30 40 JKEB CN(C)[C@@H](CNc1oc(-c2ccccc2C(F)(F)F)nc1C#N)c1ccc(C(F)(F)F)cc1 526052549 ZIFDDOFIIFWJBF-SFHVURJKSA-N 468.401 5.966 30 40 JKEB C=CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531255913 UPHZPVCQOVMFNS-KIQCMGJBSA-N 485.338 5.028 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2049238382 NYPBNWJYMDPZBY-NDVALGKGSA-N 484.768 8.875 30 40 JKEB C=C(Br)CSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@H](C(C)C)C4 1245742 HXJVFVIXNPSWFR-NSHDSACASA-N 471.471 5.159 30 40 JKEB Brc1ccc(/C=N/c2cc3ccccc3cc2/N=C/c2ccc(Br)o2)o1 1425119 BRYTUWXHBFFYIW-ASIDMNOUSA-N 472.136 7.052 30 40 JKEB Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1Cl 1440522 AOZGTDBHNGMBBT-YRUIYKTESA-N 481.980 5.948 30 40 JKEB CC1(C(Cl)(Cl)Cl)C=CC(O)(C#CC2(O)C=CC(C)(C(Cl)(Cl)Cl)C=C2)C=C1 1599930 SAGVHYWYZQTCCP-UHFFFAOYSA-N 477.042 5.457 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1C 2233741 MJJQEUGMGOALCV-IPPBACCNSA-N 468.948 5.571 30 40 JKEB CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2256600 QVBFOWKNPYXLRZ-XODNFHPESA-N 469.376 5.276 30 40 JKEB CCc1c(C)sc(NC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)c1C#N 2279055 NIZNKPLVLPKEGX-UHFFFAOYSA-N 469.838 5.807 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2731844 MYGPTVLOBSZFJE-VOIUYBSRSA-N 497.613 5.089 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3ccc4nc(SCc5ccccc5)sc4c3)o2)cc1 3024412 TYYCZOMHGVRCFF-CVKSISIWSA-N 471.563 7.507 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1I 3168571 VTESXLGXSORWAA-XMMPIXPASA-N 479.361 6.754 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2 4047863 VDBAIGLFWBMIKT-GPNASLBKSA-N 472.588 7.245 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2Cl)cc1 6195125 ATXHFLFIZNYCIY-HSZRJFAPSA-N 491.927 5.308 30 40 JKEB O=S(=O)(/N=C(/Nc1ccc(N2CCCCC2)cc1)c1ccccc1)c1ccc(F)cc1F 6250969 QNDOSYNFLKEZAY-UHFFFAOYSA-N 455.530 5.203 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(F)cc2)nc1C 8441114 OFMIUCZYHCNKRE-FQEVSTJZSA-N 476.485 5.322 30 40 JKEB CC1=CC[C@@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2C[C@@H]2CC=C(C)C2(C)C)C1(C)C 8444130 KPUWTCIJZQUNEE-DFWBGABDSA-N 464.610 6.539 30 40 JKEB N#Cc1c(-c2c(F)cccc2Cl)cc(-c2cccs2)nc1SCc1ccc(F)cc1 8742334 JJRVPNHOPRAABW-UHFFFAOYSA-N 454.954 7.573 30 40 JKEB O=C(c1ccc(Br)cc1)N(C/C(=N/c1ccccc1)Nc1ccccc1)c1ccccc1 8809549 UAROUGACDMIZFO-UHFFFAOYSA-N 484.397 6.938 30 40 JKEB CC(C)c1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1 8867484 UFHAKGVGEUOVER-LQKURTRISA-N 458.562 6.771 30 40 JKEB O=S(=O)(C/C(=N\OCc1c(Cl)cccc1Cl)c1ccccc1)c1ccc(Cl)cc1 8925777 SVPOFDOSNSEPLQ-NJNXFGOHSA-N 468.789 6.042 30 40 JKEB Cc1cccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)c1 8935000 FAPKZOIWGHZZAP-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9397834 JEVSISFVMSVFNS-UHFFFAOYSA-N 469.614 5.369 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 12465880 GKRRYPNZMAVZMG-STZFKDTASA-N 465.372 5.920 30 40 JKEB O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/N(Cc2ccccc2)c2ccccc2)cc1 12562035 FITSDAPQKWVYOM-TWKHWXDSSA-N 473.536 6.488 30 40 JKEB Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccc(Cl)cc2)cc1 12960539 GLXSBWKXLIXGJO-JVCXMKTPSA-N 461.392 7.708 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccs3)c2c1 15920427 FNLMMIDADHQIKY-QHCPKHFHSA-N 458.539 5.059 30 40 JKEB O=C(Nc1ccc(Br)cc1C(F)(F)F)O/N=C(/c1ccccc1)[C@H](O)c1ccccc1 17109495 BOTAWOQEJNHGFN-IMOINDBUSA-N 493.279 6.154 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC 18286111 OHMXCTHUTYFUBL-DNOBIOAJSA-N 471.513 5.592 30 40 JKEB CCOc1cccc2cc(C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)oc12 20886037 DVDHEKFDXLRMCN-UHFFFAOYSA-N 457.555 5.575 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 33407518 QRJYVDOWYSJQGT-HNNXBMFYSA-N 461.418 5.863 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccc2)cc1 35165403 SIPSGPUNCLIGGW-MHZLTWQESA-N 496.563 5.396 30 40 JKEB CN(C)c1oc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1Br 59437407 RRQLJWRQRCFVSJ-DRMKFXMXSA-N 496.430 5.781 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)NC[C@@H]1CCCO1 59474847 GCDBKZCQZVIIOH-CRUCUMJDSA-N 480.442 5.741 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 100821783 VHCCOPDPUZTEAM-UHFFFAOYSA-N 463.983 6.323 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)cc1 102875902 BQZACEOXTHRFNI-NHFXJNLRSA-N 467.930 5.205 30 40 JKEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102928200 FEZNWETVHAQXRK-SQMUXHPUSA-N 466.748 5.248 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 408540179 ODXXHIYYVWGYCO-RCCKNPSSSA-N 489.399 6.399 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3ccc(C(C)C)cc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408722062 CUNIEJPOXUUBJT-LQKURTRISA-N 455.583 7.876 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C/c1cccc(OCc2ccccc2)c1 408749415 OHDRSVYTXQGSAW-CIAFOILYSA-N 455.366 6.464 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(C(=O)O)c2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12 408812147 CFIXIUPKYKLHAF-FMCGGJTJSA-N 487.968 5.933 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccccc4)N(c4ccccc4)C3=O)c2C)cc1 408839895 BEGCUOQVFSTPRP-PBMMBSBSSA-N 479.605 6.911 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)S1 408879801 GTNSBCMFDOHIAP-FMCGGJTJSA-N 466.006 6.265 30 40 JKEB CCOc1ccc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1OCC 408896875 LNJZDAYIPFXKQG-UHFFFAOYSA-N 471.597 6.098 30 40 JKEB Clc1ccc(-n2c(-c3ccccc3)cc(/C=N\c3ccc4c(c3)OCO4)c2-c2ccccc2)cc1 408912410 FWQUQJJFXLHXMD-MZFJOGFUSA-N 476.963 7.944 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 408913683 RGJVOODKCWFUIV-WZNPNLAZSA-N 486.593 6.054 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccc(C(=O)OC)cc1 408914323 WGEVYKQDCKEQIX-IKMQVZDESA-N 491.525 5.574 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Cl)cc1 408917591 XZAPBWZZVVULNA-KBYIAWMASA-N 488.012 7.145 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1ccccc1 408930749 BNLGRUQUSCOJBP-MTDXEUNCSA-N 495.417 6.014 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCC(C)C 408989068 JQZJRMIAFZLCBW-BGTPXQLESA-N 478.658 7.057 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccccc1F 409030900 IKAUSMHPKSJGSB-LGUSAWBASA-N 456.333 5.517 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc(Cl)cc3)c2C#N)C1 409087427 YRTMQEPBDFUOKJ-OSGIAPPUSA-N 463.046 7.754 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc2ccccc2c1 409094125 CDPWBOPDDSTKTR-FJEPWZHXSA-N 495.457 6.800 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1 409208015 AIVKADDAZLHJNJ-UVHMKAGCSA-N 464.776 7.384 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c1C 409212851 RBZQFCFFEYCXSL-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N/c1ccc(F)cc1 409232166 OHPSSQBLXQICOH-VJEQAQGUSA-N 461.345 7.016 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2)c2ccccc12 409325347 XZWHBWOZAYJNJS-UHFFFAOYSA-N 499.412 5.997 30 40 JKEB C[C@]1(C(=O)O)CC[C@@]2(C)CC[C@@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@@]4(C)CC[C@]3(C)[C@H]2C1 1529053578 ZDZSFWLPCFRASW-PNZVDIHASA-N 480.601 5.788 30 40 JKEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 1531180165 FIUZFTREPBMLSD-MYKKPKGFSA-N 478.774 5.009 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 1531383165 CGZSGTLKLWPWOT-UXHLAJHPSA-N 465.940 6.178 30 40 JKEB O=C1N/C(=N/N=C/c2ccc(-c3ccccc3Cl)o2)S[C@@H]1Cc1ccc(Br)cc1 2324230 BPLOKAZGBKEAAC-QVHMZZSFSA-N 488.794 5.527 30 40 JKEB Clc1cccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)c1 3096845 XYRMNHRISUKGRE-FSJBWODESA-N 458.686 6.503 30 40 JKEB C=CCN(C(=O)c1ccccc1SCc1c(C)noc1C)c1nc(-c2ccc(Cl)cc2)cs1 3345957 ROCKQUFKONYGPG-UHFFFAOYSA-N 496.057 7.193 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(O)c2)cc1OC 8430528 JCYUUSSACXFAGP-VKGTZQKMSA-N 456.542 5.779 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8836043 VWYYSUICMCMCEK-LJQANCHMSA-N 450.516 5.588 30 40 JKEB Cc1c(OCc2ccc(Cl)cc2Cl)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 8993415 QFXMEOSEUWCJDB-BHGWPJFGSA-N 464.348 6.989 30 40 JKEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9089121 XVEREALDPWEIBV-JOCHJYFZSA-N 477.904 5.097 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 9264403 TYOLAIMVNHOQOE-VKGTZQKMSA-N 479.536 6.787 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 9463266 HAGAGQZPDARQHN-HSZRJFAPSA-N 496.346 5.543 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC 9788861 ASIKRUFBCUWTDC-INIZCTEOSA-N 493.658 5.461 30 40 JKEB N#Cc1c(NC(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)sc2c1CCCC2 9980553 GYLVPIVYXIKUOG-LDADJPATSA-N 466.559 5.422 30 40 JKEB Cc1cc(/C=N/NCc2ccc(Cl)cc2)c(C)n1-c1ccc(I)cc1 10118950 SVIPUHYAUJNTDE-ZMOGYAJESA-N 463.750 5.476 30 40 JKEB CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2cccc3ccccc23)C1 12402108 XSCPXHUMMYPREZ-UHFFFAOYSA-N 480.564 5.540 30 40 JKEB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nc2c1 13029290 MLXKASDKFMWTHS-UHFFFAOYSA-N 459.958 6.166 30 40 JKEB CCCOc1ccc(/C(CCCCCCC/C(=N\O)c2ccc(OCCC)cc2)=N/O)cc1 13511615 RZHRDJMKYOXIAT-TUUFZWAFSA-N 454.611 7.052 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccs3)sc2c1 13570300 WLYJVTJPXQFFIM-HXUWFJFHSA-N 464.543 5.842 30 40 JKEB COc1cc(C2=C/C(=C3/N=C(c4ccc(Cl)cc4)OC3=O)c3ccccc3O2)ccc1OCC#N 13608963 CKLQUUDEFZWTSO-QQTULTPQSA-N 484.895 5.399 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccccc2OCCCOc2ccc([C@H](C)CC)cc2)SC1=S 13940701 ZEMFYALEZJYRKU-VZMLSGIISA-N 467.656 6.435 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C\c4cc(Br)cc([N+](=O)[O-])c4O)ccc3O)nc2c1 15134322 HWOHVONTDBGGKW-MYKKPKGFSA-N 482.290 5.890 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)C1 15945573 WFELPIXASRSYHE-CTOFZRSPSA-N 451.035 7.555 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccc(F)c3)sc3c2CC[C@H](C)C3)cc1 15945884 DRMCAGNNYUYBQQ-SSVJFZKPSA-N 464.562 6.192 30 40 JKEB COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C)cc1 18100103 ZFHNLUYENHZKDV-AORWUECESA-N 460.559 5.210 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(F)cc1 18119720 IBOGDIMUYJIEHW-UZTOHYMASA-N 460.936 6.400 30 40 JKEB CC(C)CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(Br)cc1 20181745 JETGCRSFFRVJRP-QGZVFWFLSA-N 488.451 5.481 30 40 JKEB CCc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1 35671588 RQYMPLWQZYSLDG-DEOSSOPVSA-N 464.997 5.980 30 40 JKEB N#C[C@@H]1[C@H](c2cccc(Oc3ccccc3)c2)[C@@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N12 36006129 YKCQOKWUXZMAJZ-QFBUMDDISA-N 493.566 6.763 30 40 JKEB COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccc(F)cc1 83317906 ZYICJXYUTOEYOM-QFEZKATASA-N 476.573 5.790 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3nnc(-c4occc4C)o3)n2)cc1 96345946 KNLSYMWLSDBCOO-UHFFFAOYSA-N 472.448 5.891 30 40 JKEB Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccccc2Cl)cc1 100400934 LWIJDIPPKKOVBE-KRUMMXJUSA-N 461.392 7.708 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102882265 MYLGKCBZDFGEJG-WOOAAIBNSA-N 450.516 5.432 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)ccc1Cl 108914194 BZNQGBRMSYDCSK-MSQSPTIYSA-N 491.028 5.415 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C)S/C1=N/c1ccccc1 223471113 MJNKZSDYCGOPGM-GGPVNALXSA-N 461.631 5.959 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)ccc1OCc1cccc2ccccc12 226662665 XOEFHDXZUDPHKM-QDMUFRAVSA-N 492.575 5.205 30 40 JKEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OCC 408571288 OGULEKDBPYDYAB-HSZRJFAPSA-N 484.578 5.048 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc2ccccc12 408593653 CJGSTQDQLGCIIA-UHFFFAOYSA-N 480.593 6.080 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 408615953 DFYSUVFCRPUURL-UHFFFAOYSA-N 464.587 5.011 30 40 JKEB Cc1cc(C)cc(Cn2cc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c3ccccc32)c1 408896241 JTBYMURRTZXRDV-UHFFFAOYSA-N 450.582 6.007 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC(C)C)cc2)C2=C1CC(C)(C)CC2=O 408897491 NICDOVOCAJKYIZ-UHFFFAOYSA-N 479.661 6.196 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O 408906758 DNXOFTBSLAGPLB-VEDQWSTJSA-N 488.565 5.353 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OCC 408925718 SKIFTUAAGUQGFF-UHFFFAOYSA-N 453.966 5.184 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccc4ccccc4c3)N(C)C2=O)o1 408960968 KLUFAKGHJMYZFY-NLIPKUAKSA-N 468.534 6.340 30 40 JKEB Cc1ccc(NC(=O)Cn2cc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)c3ccccc32)cc1 408966851 QWDUOOMVBFQAQI-ZVHZXABRSA-N 484.556 5.619 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Br)c1OCC#N 408983822 DANUTRZODILSNS-YVLHZVERSA-N 492.782 5.214 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)cc1Cl 409014412 PNFRUAXYQWYVLC-FJSGEIGQSA-N 479.827 6.514 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 409031601 HPKGJZWENBISNP-PZOKPFNQSA-N 463.180 6.286 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2ccc(N3CCOCC3)cc2)sc2c1CCCC2 409051500 ANPLXRSKPYAZOM-VUTHCHCSSA-N 459.615 5.144 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(Br)c4)c3C)S2)c(C)c1 409062915 CVRWOLJIKDSGHR-UUYOSTAYSA-N 480.431 6.365 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1ccc(Cl)cc1 409080793 OFROFFOQZDTIOC-JLPGSUDCSA-N 473.956 6.391 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OCC 409089418 IJIFASIPAUBBGP-JWGURIENSA-N 456.929 5.585 30 40 JKEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccccc1Cl 409092284 VDFRLMRYXGAGOS-FYJGNVAPSA-N 470.978 5.153 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1 409208625 HFQAHXMCZYKLAH-YDZHTSKRSA-N 464.768 5.929 30 40 JKEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Br)c1OC(C)C 409237463 WWJODHHBIOCVSG-VCHYOVAHSA-N 495.826 6.098 30 40 JKEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409354606 ABIDNFRAACEVPF-UHFFFAOYSA-N 482.694 5.650 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1cc2cc(Cl)ccc2o1 409359627 XAMKLTTZIBXFAM-UHFFFAOYSA-N 466.994 6.132 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1O 1531310475 XIYLUZJCVRUZGB-LSFURLLWSA-N 499.590 5.115 30 40 JKEB CC[C@H](C)Oc1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 1531385129 QAENURVESQIUIG-OXDIXYSQSA-N 490.607 6.531 30 40 JKEB Cc1ccc(NC(=N\CCc2ccccc2)/C(=N\CCc2ccccc2)Nc2ccc(C)cc2)cc1 2123134 LZEJRRBXCKMITM-UHFFFAOYSA-N 474.652 7.110 30 40 JKEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 2754375 AVFBAAFKJKLQSQ-ZZXKWVIFSA-N 496.335 5.467 30 40 JKEB O=[N+]([O-])c1cccc(/C=C/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 3213156 YTVVIBHKUDGXEL-YIAYCHTASA-N 452.478 5.378 30 40 JKEB CCCCCCOc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 3263296 GSOVMQUDEVNUQI-VULFUBBASA-N 457.949 6.638 30 40 JKEB Cc1ccc(-c2oc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c(C#N)c2-c2ccc(C)cc2)cc1 3287853 RMBBCJFPZFUIMX-UHFFFAOYSA-N 471.900 6.916 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1)NC1CCCCC1 3664011 GAEZELPGTUXSON-BRJLIKDPSA-N 478.470 6.895 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 6137144 DTHMEEBZSAYPIA-HSZRJFAPSA-N 485.411 6.245 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162097 VIAGEXZZAYFEIS-AREMUKBSSA-N 465.634 6.345 30 40 JKEB Clc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl 6473809 UDJCLKVZSQHEML-AFUMVMLFSA-N 450.333 6.112 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(Cl)c4)NC3=O)cc2)cc1 8820772 JFYLTRJNGZQXRF-UUYOSTAYSA-N 469.393 6.772 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 8821046 AIILVWKCYKUZGG-VCHYOVAHSA-N 494.197 6.908 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)Nc1ccc(Cl)cc1)c1ccccc1N2 9264399 YIPRRACUTCQBHR-CBZJRKILSA-N 499.954 7.132 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O 9295824 YHTOATKMPOQJQR-KQWNVCNZSA-N 458.583 5.946 30 40 JKEB CCc1cccc(CC)c1N/C(S)=C(/C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1 9403305 CZUBKUAZRMHPSQ-UHFFFAOYSA-O 455.550 5.751 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2c(C)cc(C)cc2C)c1 9983514 WQJHBZSPCNYOPO-UHFFFAOYSA-N 499.032 5.907 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2c(Cl)cccc2Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12621737 RZFDQGHPOUTYBT-FOKLQQMPSA-N 499.763 5.802 30 40 JKEB COc1ccccc1N/C(=N/C(=O)Nc1ccc(Cl)c(Cl)c1)Nc1nc(C)cc(C)n1 13895926 JQIQBDDPZDNGFC-UHFFFAOYSA-N 459.337 5.521 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)nnc1-c1ccncc1 14124245 JCYUUWDPXIBBIK-QFIPXVFZSA-N 457.559 5.007 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)cc1OC 14945046 XJJXASLCELWYKE-NGOKVRLYSA-N 462.549 6.210 30 40 JKEB Clc1ccccc1/C=N\c1cccc(-c2nc3ccc(/N=C\c4ccccc4Cl)cc3o2)c1 16449125 CZDBUYXEBIEQMV-SXPCWOMBSA-N 470.359 8.303 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1O 16688205 BMKMBWIHNNUENG-VULFUBBASA-N 475.457 5.457 30 40 JKEB C=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2ccccc2C(F)(F)F)c1=S 16769548 LOWQYDRVRMWFGD-UHFFFAOYSA-N 481.931 5.523 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2)cc1OC 18283414 RAFBYHAWWPKEAX-XRHLQHRESA-N 460.961 6.337 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC(C)C)cc1 20192196 FQQVIWBZUREXBA-XMMPIXPASA-N 485.024 5.437 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCCc1ccccc1 21722010 KIQJHFGTTDTNON-HHHXNRCGSA-N 457.599 5.087 30 40 JKEB Cc1c(OCc2c(Cl)cccc2Cl)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O 28182609 AMBPMOOJKDHYLX-MSXFZWOLSA-N 464.348 6.989 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3ccccc3S2(=O)=O)cc1 32984317 OKMBMHOAFRMWTL-UHFFFAOYSA-N 474.365 6.042 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc1I 33654936 ZTMDCECDEAHSOD-PDGQHHTCSA-N 478.355 5.144 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl 35164439 WZLBYRMEAKGCMH-RUZDIDTESA-N 483.052 6.211 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1CN(C)CC(=O)OCC 35361937 ZWANHAMRZWYVDW-RXDRQECZSA-N 459.627 5.159 30 40 JKEB biogenic COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc2ccccc2c1 59105892 YZFOEUSUWUVZLC-WGOQTCKBSA-N 484.552 6.458 30 40 JKEB C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 59596955 ZQAWSUUZYBAOEK-HBIPHATFSA-N 483.951 7.371 30 40 JKEB CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CC(C)(C)CC1=O 100140357 VPDYGLZJNIGSFL-UHFFFAOYSA-N 464.528 5.910 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(Cl)c3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100201223 IOJQLGZPLFEKTG-CNPBBGJZSA-N 492.069 6.947 30 40 JKEB CC1(C)C[C@H]2C[C@@](C)(CN2CC#CC[C@](O)(c2ccccc2)c2ccccc2Br)C1 101176149 PBIQFUZKYRBPQF-FDJWOJMMSA-N 466.463 5.979 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 102509596 QSEMUEWIVXAXPX-YDJIHCHBSA-N 480.929 5.568 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102530585 CWSMNHSVMDSKAB-SBXHHDGASA-N 484.577 6.055 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2F)c1 102546546 DXOVPMZAXLWGMS-BUANBSPESA-N 488.540 5.687 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(OC)cc3)sc2c1 102704735 CUSDKEVISUZJIW-JBCNATCCSA-N 476.579 5.555 30 40 JKEB O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccccc1 102872766 GFFIZMQBDHMOFF-YDJIHCHBSA-N 458.728 6.273 30 40 JKEB S=C1N(c2ccccc2Cl)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H](N2CCCC2)C12CCCCC2 103580477 ZNGHPXLITHMOBO-MGPWZXIBSA-N 496.164 7.270 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 104236343 ZLTVJRNOBIHQAF-LFVOPCPISA-N 452.963 5.720 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C 118914738 OGQSCKVJUCZPJK-VJBVWKLLSA-N 490.772 9.256 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@@H]4C)S2)cc1 223604600 XXDFFRVHXPVDLO-QETRNLNESA-N 477.674 6.786 30 40 JKEB CCCCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)c2ccccc12 408877764 WWDULCVXZACVRU-VZHFHGRPSA-N 498.692 8.201 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)cc(Cl)c1OC 408886224 FLEHBNMOCPQMOA-SFHVURJKSA-N 488.765 5.243 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccccc3Cl)c(Cl)c2)c([N+](=O)[O-])c1 408887874 RUCUOBOWAMAMCG-FOKLQQMPSA-N 461.261 5.835 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1O 408906448 JLFQTLDKBYZXFD-BDOZFWBASA-N 456.567 5.934 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1C 408921309 AIAKCKJFZPCPFQ-CVKSISIWSA-N 472.994 5.247 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1cccc(F)c1 408929833 ORSQRZJVWBYPNI-JTNUTMTLSA-N 479.371 5.098 30 40 JKEB O=C(O)c1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)c1 408931332 KDIJDKQZTTVRRA-JVWAILMASA-N 495.373 5.314 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408977825 YIYRDZOVJYDJQB-ZVHZXABRSA-N 459.487 6.048 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)c(Br)cc1OCc1ccccc1C#N 408982883 ZPELUSCTWRQWPL-UHFFFAOYSA-N 489.373 5.303 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/c2ccc([N+](=O)[O-])cc2)c1 409043646 SOOIBSQTTDSYLJ-ZMOGYAJESA-N 468.307 5.434 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 409054284 FFBCNRMHBGISTB-VXLYETTFSA-N 496.799 6.294 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc2ccccc12 409065042 GURBLRGLJWVRBD-HIWRWHBISA-N 499.920 7.331 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4cccc(Br)c4)o3)c2C#N)C1 409083094 UUOUGIICCNRDBT-JZNDDVEWSA-N 467.432 7.544 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409200444 IIBWJIYPTRGINE-BRJLIKDPSA-N 489.753 6.657 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1 409212177 NPZHRTFQKFKNGO-AFUMVMLFSA-N 469.335 6.258 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(OC)cc1 409240752 PQYRGCSCMIRRRC-IAUUDGPGSA-N 483.933 6.141 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(F)cc1 409242451 NQDZPSLHUPEREG-FOOOUSIWSA-N 457.530 5.900 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccn1-c1ccccc1F 409278370 DQQJVSNAGDQNIC-UHFFFAOYSA-N 482.902 6.275 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccc1 409284482 TULWGSDNGHLLAB-UHFFFAOYSA-N 492.966 6.753 30 40 JKEB CCOc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC 409300842 ANVHXBIGSADEJI-UHFFFAOYSA-N 498.421 5.886 30 40 JKEB Cc1ccc(COc2c(Br)cc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)cc1 409353513 MJCYECVIFIMHIH-UHFFFAOYSA-N 498.764 5.288 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccccc2Cl)cc1 409405491 UXYBWBXAJHAHCW-UHFFFAOYSA-N 465.940 6.178 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(Cl)c2)o1 1531277956 KZTDNFFSXBLWBA-DHRITJCHSA-N 470.754 5.907 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 870775 XLLACHCNVFOXIT-BJFGDUBASA-N 491.584 5.113 30 40 JKEB CCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2 2048957 SKSURAFWXHVIOB-SSEXGKCCSA-N 476.661 8.415 30 40 JKEB biogenic CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2387517 RIBDKCJETUYDGL-FJEPWZHXSA-N 482.613 5.338 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC 2765644 FINYWJVWWNXNIP-SSOJOUAXSA-N 493.625 5.613 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162077 ZQGXUMTUZJSQQK-MHZLTWQESA-N 472.629 6.417 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 8400618 QGKFNGVIYWBIIQ-JUPUPRTNSA-N 458.967 5.164 30 40 JKEB CCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 8449019 ZCELTTSZJQXTDQ-UHFFFAOYSA-N 491.672 8.125 30 40 JKEB FC(F)(F)c1ccc(CO/N=C/c2c(-c3ccc(Br)cc3)nc3sccn23)cc1 8782220 SZUDYDVXHCXXIH-OPEKNORGSA-N 480.309 6.395 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)cc3)S2)cc1 8820782 AQSFHSVWAIBGQD-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8934746 NQSGJSJIXDOHEY-HXUWFJFHSA-N 491.550 5.611 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 8951288 RNVVIXFSHSZGLG-VYPBGABDSA-N 487.409 5.828 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(C)n1-c1ccccc1 8986400 NPPXSGFXNATRST-MIXAMLLLSA-N 459.659 6.848 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 9067238 IJWSSEQNJALKRB-HXUWFJFHSA-N 452.304 5.129 30 40 JKEB CCCC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 9357523 VCUGLAXNEHRRGZ-HHKSSKBBSA-N 474.424 5.482 30 40 JKEB COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 9424351 OCXLWQXQAXEUMB-PMERELPUSA-N 482.624 7.113 30 40 JKEB Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5nc6ccccc6[nH]5)n24)COC(C)(C)C3)cc1 9510670 JXMBUYNNGHPMOJ-UHFFFAOYSA-N 495.612 5.673 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](c2ccccc2)c2cccs2)nnc1-c1ccoc1C 9582887 XEWBFWQGJJXLDC-OAQYLSRUSA-N 450.589 5.092 30 40 JKEB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C)cc(C)c2C#N)cc1OC 9616242 RWJZLUVZPKFJHO-FQEVSTJZSA-N 492.626 5.119 30 40 JKEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccc(F)cc1 12541301 FXRNKQRKXWRQNW-MHZLTWQESA-N 496.542 5.694 30 40 JKEB C=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccc(OCCCC)cc1 12566716 OPKAPOPNJRJVCR-GLQBIYHJSA-N 476.465 6.188 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nnc1[C@H]1COc2ccccc2O1 13112210 PZRXZBMJPHDAIF-XMMPIXPASA-N 490.585 5.011 30 40 JKEB Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(Cl)c(Cl)c4)n4c3CCC4)n2)cc1 13769515 GLJHAJCJBPBNLQ-UHFFFAOYSA-O 484.432 5.766 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)Oc1ccccc1 13850510 VBUUBYULRCMBDP-AWEZNQCLSA-N 463.390 5.642 30 40 JKEB Cc1cc2nc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)cc3O)oc2cc1C 16284201 PMVLXYQKXHLKDU-WCMJOSRZSA-N 482.967 7.518 30 40 JKEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 16678409 OTRABIPGRWKFAQ-RFBIWTDZSA-N 455.518 5.273 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2cccs2)cc1OC 18198573 LIOJHLYHSAJKFK-GKVSMKOHSA-N 499.592 5.203 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 19923356 FYQQWMHBILUTED-SANMLTNESA-N 494.632 5.271 30 40 JKEB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nnc(SCc4ccc(C#N)cc4)s3)c12 22239803 ZSOHWVOPCPWVQS-UHFFFAOYSA-N 484.566 5.466 30 40 JKEB c1ccc(C(NCCc2c[nH]c3cccc(OC[C@@H]4CO4)c23)(c2ccccc2)c2ccccc2)cc1 22521176 QRZGZLKGADHPCU-NDEPHWFRSA-N 474.604 6.070 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)c(C)c1 24081123 LTUJMWICEWMEPB-DEOSSOPVSA-N 483.008 5.133 30 40 JKEB C=CCNC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)sc2c1CCCC2 27989822 ULFGQCFJOCIJEZ-UHFFFAOYSA-N 461.587 5.329 30 40 JKEB Brc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/C=N\n3cnnc3)cc2)cc1 32120383 SGASLFZECLGWMB-GSOYBGKMSA-N 471.362 5.279 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(Sc3ccc(Cl)cc3)o2)sc2c1CCCC2 59245892 FBXNMWLDPKDUAC-LQKURTRISA-N 493.053 8.027 30 40 JKEB C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1OC 96114660 DPWUDMTXQXNJJE-SHQCIBLASA-N 483.520 5.288 30 40 JKEB biogenic O=S(=O)(Nc1cc(C(F)(F)F)ccc1F)c1cc(Br)cc(C(F)(F)F)c1 98073032 UGMFKCBFTUGEKG-UHFFFAOYSA-N 466.172 5.427 30 40 JKEB Cc1ccc(/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 100038021 RUDBLANWCFWVDJ-ITUOPWGRSA-N 468.556 5.948 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(Br)s3)S/C2=N/c2ccccc2)cc1 100236508 RIGRQSCLHRKCEN-ZOVWXIRQSA-N 485.428 6.323 30 40 JKEB CCCCCCCCCCCC[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 104058804 NHTJOEYISGWUKI-HTSKXJMHSA-N 458.707 6.367 30 40 JKEB Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3Br)C(=O)N2CC(C)C)c1 105756974 AVEJSHRQBYPZNQ-RSTPCFTMSA-N 474.424 5.374 30 40 JKEB CC(C)N1c2ccc(/C=C3\S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2[C@H](C)CC1(C)C 260562868 CJFZDYZLROZMTQ-NXUSMQHESA-N 454.039 6.732 30 40 JKEB CCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1Cl 408539320 GUEAORHSIUODJW-UHFFFAOYSA-N 476.444 6.996 30 40 JKEB C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC 408566727 GACZZSZXKUDGFM-LJQANCHMSA-N 493.372 5.013 30 40 JKEB CCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OCC 408754568 RHGRGWMRMAEVCB-NDENLUEZSA-N 475.408 5.701 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1OCc1cccc(Cl)c1 408808417 GROZOEKSIIMXCQ-HKBQPEDESA-N 494.034 8.382 30 40 JKEB C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1=O 408821344 GKMQJAIPTIEZHY-CJLVFECKSA-N 488.927 5.150 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(OCC)c2)C(=O)N1CC 408853404 RZSAMTDQXUMUJH-MKIIFEJHSA-N 462.974 5.769 30 40 JKEB CCOc1cc(/C=N\Nc2ccccn2)c(Br)cc1OCc1ccc(Cl)cc1Cl 408853532 VALZVLWWSQCUBB-ZRGSRPPYSA-N 495.204 6.575 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OC)cc2OC)C(=O)N1C1CCCCC1 408915433 YJCKXGHDKCLYPY-YCJCGMCGSA-N 450.604 6.203 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 408935708 DMQWEVZUPOSPGS-ILAONYIHSA-N 458.605 8.206 30 40 JKEB Cc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1 408942440 QUJPVVAXNUBNKL-JZJJVZJYSA-N 470.616 8.151 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408994386 ZJCKGVIDKSOGBX-QFEZKATASA-N 476.573 6.230 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1F 409072254 BLSUXAVEMGKRDN-BRJLIKDPSA-N 489.301 5.315 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)c(N4CCCCC4)o3)c2C#N)C1 409084037 MAWIKDNFYVFXBK-NXYZXBHKSA-N 474.468 6.867 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c(C)c1 409258356 SXNJRDFXGFVDNY-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC 409280654 JPBIVZXMYAPICO-UHFFFAOYSA-N 478.774 5.054 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1Cl)OCO2 409322128 IUHXXFOUOZLOED-UHFFFAOYSA-N 488.769 5.471 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1nc2ccccc2s1 409346592 PAAQTDYGWUHKPX-UHFFFAOYSA-N 495.630 5.091 30 40 JKEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O)cc1 1531217808 NJEUSMNRDLTVPR-VYYCAZPPSA-N 493.405 5.452 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCc1cccc(C)c1 1531269322 YNLIQAGWOJREOB-LQKURTRISA-N 490.401 5.881 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 1531383356 GPASKGMQCSDQFV-ZCTHSVRISA-N 488.547 5.272 30 40 JKEB Cc1cccc(COc2ccc3ccccc3c2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531385225 SMCNJWQIHAWZQS-KEIPNQJHSA-N 495.582 6.986 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Cl)cc2)C[C@H]3C(F)(F)F)cc1 867022 AEVNXVJJHKZGRN-HOTGVXAUSA-N 480.277 5.974 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OCc2ccccc2)c1 1077723 DHKPORQZQVMWPT-IPEONRORSA-N 468.553 5.497 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3C)c2C#N)C1 2083636 ZTHZGYDHQBQTSG-QGZVFWFLSA-N 459.055 6.920 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)c2C#N)C1 2753209 NGRNEWDTSGEMOM-ZDUSSCGKSA-N 464.015 6.927 30 40 JKEB Cc1nc2nc3c(c4c(C#N)c(N5CCCCCC5)nc([nH]1)c24)CC(=O)N3c1ccc2ccccc2c1 3329618 UBNHSUDDUPBCLB-UHFFFAOYSA-N 487.567 5.441 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cc3coc4ccc5ccccc5c34)c2C#N)C1 3410006 LREDYFKLERPVOZ-OAHLLOKOSA-N 458.539 5.368 30 40 JKEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccc(Cl)c1 3446540 XONAATUEGLXLJM-UHFFFAOYSA-N 474.973 5.078 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)cc2F)c1 3608400 JRUIPOQNYHRNDM-UHFFFAOYSA-N 462.905 5.252 30 40 JKEB C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O 3840648 HZVKLQYCSHSEIA-GZYSMQHPSA-N 484.731 5.769 30 40 JKEB biogenic,in-vitro CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nccs2)cc1OCC 8384142 ABSAKQXAWVHSFT-OAQYLSRUSA-N 482.533 5.253 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 8445857 IAFQWIVOXMKQAG-UHFFFAOYSA-N 493.632 7.034 30 40 JKEB COc1ccc2c(CCN/C(=N\C(=O)c3cccc4ccccc34)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758448 KKVJDQPZYOMYAI-UHFFFAOYSA-N 492.583 5.177 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 8827772 SEJDLNDCJFHSQE-QHCPKHFHSA-N 456.498 5.810 30 40 JKEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1c(C)nn(-c2ccccc2)c1Cl 8846721 MIOHDORLIAOWSR-IJIZOXLDSA-N 476.964 5.065 30 40 JKEB CC(C)OC(=O)c1cccc(/N=C2\NC(=O)/C(=C\c3ccccc3OCc3ccccc3C#N)S2)c1 9601331 ZFDKQFORKAOAPD-MFKUBSTISA-N 497.576 5.594 30 40 JKEB O=C(Oc1cccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1)c1ccccc1 10059702 PSAXRUZFAYUYCF-MUUNZHRXSA-N 461.542 6.772 30 40 JKEB CCc1cc2c(CSc3nc4c(c(C(F)(F)F)c3C#N)CCCC4)cc(=O)oc2cc1O 11865308 VPIHAYGYGSMIRW-UHFFFAOYSA-N 460.477 5.518 30 40 JKEB biogenic S=C(NCc1ccccc1)N/N=C/c1ccc(OCCOc2ccc(C3CCCCC3)cc2)cc1 12285485 IZSHUIGDYRPEMK-DFKUXCBWSA-N 487.669 6.190 30 40 JKEB CCc1ccc(/C(C)=N/Nc2ncc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 13894272 SDONEOKFEMVDJI-DHRITJCHSA-N 468.376 6.078 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2c(C)cccc2C)c1 14128777 IGZIAVVBNHZELK-UHFFFAOYSA-N 485.989 5.566 30 40 JKEB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)c(C)c1 16037374 LRPYHYCTJJZACI-QKDODKLFSA-N 474.520 5.496 30 40 JKEB C/C(=N/CC/N=C(/C)c1cc(C)cc(Br)c1O)c1cc(C)cc(Br)c1O 17140813 WGACGHZVZGCPHS-GACBQCINSA-N 482.216 5.558 30 40 JKEB O=S(=O)(Nc1cc(Cl)c(Cl)cc1/N=C/c1cc(Cl)ccc1O)c1ccccc1 18057564 AVWLMTSMRYWYTD-FOKLQQMPSA-N 455.750 5.904 30 40 JKEB COc1ccc(/C(C)=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1 20160073 LYYWQCNZWLATKF-VURDCNJBSA-N 493.523 5.065 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 20262930 MELGBICQKMAMCX-HSZRJFAPSA-N 485.024 5.176 30 40 JKEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cc(Cl)ccc2OC)CC1 20440460 KQUFJWLBAKCHML-UHFFFAOYSA-N 486.019 5.380 30 40 JKEB CC(C)CN(Cc1c(O)ccc2c1O/C(=C\c1cc3cc(Br)ccc3o1)C2=O)CC(C)C 20648209 HIRDJUSLLLVNGN-MYKKPKGFSA-N 498.417 6.631 30 40 JKEB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(C#N)cc2F)cc1 22707352 YVHSXZJFPOWZQA-UHFFFAOYSA-N 471.315 6.028 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccccc1OC 28615427 BZIXLFFQNQEURP-QDJRPKQISA-N 469.632 5.868 30 40 JKEB COCc1cc(C)nc(N/N=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1C#N 32116863 KRIAJWXJQLZGLD-ROTLSHHCSA-N 467.938 5.567 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)cc1 33369736 WEZNILCWRYXIQV-QRVIBDJDSA-N 472.639 6.106 30 40 JKEB CCCOc1c(I)cc(/C=N\Nc2nc3ccccc3s2)cc1OC 33536209 WLSSFCDTFOMANG-JAIQZWGSSA-N 467.332 5.144 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1)C(=O)Nc1nccs1 59488190 HXCQDNNVBGZAIE-JHAVZTMOSA-N 469.573 5.531 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949912 OQNODWYKFOWXLK-VSBYOCOQSA-N 483.737 7.791 30 40 JKEB CC(=O)N(c1nc(/C=C2\C(=O)c3ccccc3O[C@@H]2c2ccccc2)cs1)c1ccccc1F 96766972 DISZRLKKZUBGSK-MXGDOUBOSA-N 470.525 6.367 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S 97946736 JPSIJDIHOZRVDN-UZYVYHOESA-N 498.718 5.555 30 40 JKEB CCCCCCCCOC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1 100095874 XQAABEDPVQWFPN-UHFFFAOYSA-N 451.611 6.260 30 40 JKEB in-vitro CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1 100837424 MVTVCNPIGGBAHB-MUGAAPJKSA-N 483.655 6.453 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OCC 101014676 QNBZKONPRSWIEQ-HEHNFIMWSA-N 479.664 5.891 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C 102377688 OEAGTGVHOVJGFL-SBXHHDGASA-N 476.960 5.453 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 102859888 WZDAZACJFSHQKR-AYWGPLOBSA-N 456.454 5.303 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 102957780 NDPVKHRJWOMJBH-JVWAILMASA-N 474.358 6.229 30 40 JKEB CCCCCCCCCCCCCCCCSCCOC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 104161920 LOBSXKPIMAPCTL-NEWJYFPISA-N 470.716 6.622 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 107903063 XPNKTTYHSSITRS-JJFZZHAGSA-N 499.394 5.502 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Oc4cccc(OC)c4)cc3)c3ccccc32)c1 408542944 MBISVWLBQSQPFW-BIZUNTBRSA-N 490.559 7.028 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccccc1F 408590841 IHNAUKCIHRARBZ-UVHMKAGCSA-N 469.310 5.598 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C)c1C 408791109 UEMZPFNZFNHQIH-XMMPIXPASA-N 483.524 5.052 30 40 JKEB O=C(NCc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408868530 AEXDKFRTRGHSFE-YCPBAFNGSA-N 485.154 5.899 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c2ccccc12 408909516 DJFOQHODVYLPIH-DRSSFZSDSA-N 464.590 7.274 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1C 408930613 ZLLYQAOSXBAERF-BLYKWHDGSA-N 469.763 5.353 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OC 408940460 OAGFTUMPBWRVHH-PNLYLYDTSA-N 452.598 7.370 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1ccccc1C#N 408981238 VLYAHGPBJZQXAL-UHFFFAOYSA-N 460.537 6.027 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 409064101 GESOXZIAZWFBAA-HYARGMPZSA-N 480.383 6.404 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cccn1-c1cccc(Br)c1 409087037 ILJKSXSVGUJHJJ-FOKLQQMPSA-N 453.218 5.613 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc(OC)c1O 409093459 ZNLLTRYGTUNWOZ-KNNQWDAGSA-N 492.641 6.625 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409145076 PEFZLMCKFRYOAI-CIAFOILYSA-N 487.383 5.778 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccccc1Cl 409202328 RRIVASIYOXYWPN-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O 409231039 AYPBHADNYFQUNP-DSTPSKMHSA-N 481.706 6.623 30 40 JKEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(OCc2ccccc2F)c1 409274831 GEJOAMGEOVFCNI-UHFFFAOYSA-N 498.602 6.111 30 40 JKEB COc1cc(C)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1C(C)C 409284548 TZDUFBJIKWBVNK-UHFFFAOYSA-N 481.552 6.141 30 40 JKEB CC(C)OC(=O)COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409290923 VQJKSLCKZUOLNH-UHFFFAOYSA-N 481.508 5.022 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c(C)n1-c1cccc(Cl)c1 409383240 VFIMNFVAJQUMPZ-WKULSOCRSA-N 455.901 7.483 30 40 JKEB CC1=C(c2ccc(N/N=C3\SC(=N)N=C3c3ccccc3)cc2)C(=O)[C@@H](c2ccccc2)[C@@H]1C 1554503565 NYWUJGBYBDLRRZ-VZPYZMIHSA-N 464.594 6.359 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 2427752 GNQXTVKAFBTQNX-OCSSWDANSA-N 462.557 5.599 30 40 JKEB CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cc(Cl)ccc1O[C@@H]2c1ccc([N+](=O)[O-])cc1 3669372 DDKCWRXQRICOEM-XMMPIXPASA-N 480.992 7.060 30 40 JKEB O=[N+]([O-])c1c(/C=N\Nc2ccccc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 5824199 KGUAPQNIHXQLAW-ZRGSRPPYSA-N 471.425 5.425 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6162448 TWDZBXHPJBGLPK-AREMUKBSSA-N 458.602 6.027 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OCC 8452986 PUTPADCCFZBWDH-FKHPOCDDSA-N 495.826 6.134 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1 8827744 MAYJQQZNAHDQAC-FQEVSTJZSA-N 464.543 5.842 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8837087 PEHLDOBYSJZBGH-OAQYLSRUSA-N 460.486 5.227 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1 8857096 JBPQQTUFYUHJOS-NSYGIPOTSA-N 489.593 5.476 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 9271472 BNYZQUIYOWEIGD-JOCHJYFZSA-N 490.537 5.306 30 40 JKEB CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC 9788859 FIFSOKZITGGIDT-HNNXBMFYSA-N 481.647 5.295 30 40 JKEB O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 12274894 HSNQKXDETOCZQA-LICLKQGHSA-N 494.197 6.908 30 40 JKEB C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(OCc2ccccc2)cc1 14165024 SICUEJJHAGLBSQ-SZNDQCEHSA-N 454.452 5.144 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)/C=C/c2ccccc2C)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671787 CPTGQXSYXQVCAC-DHZHZOJOSA-N 487.007 5.377 30 40 JKEB COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1OCc1ccccc1 15911973 JGMUQCRCNJHJQF-XMMPIXPASA-N 462.933 5.438 30 40 JKEB c1ccc(-c2cc3ccccc3n2C[C@@H](CN(c2ccccc2)c2ccccc2)OC[C@@H]2CO2)cc1 16492859 RAXSXZWSSVQMFN-LOYHVIPDSA-N 474.604 6.931 30 40 JKEB COc1ccc([C@@H](C#N)N2CCCN([C@@H](C#N)c3ccc(OC)cc3)C2c2ccccc2OC)cc1 19325965 CSPBGFHJRVRVSW-JSFNERCOSA-N 482.584 5.248 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2cccs2)cc1Cl 20150126 YPVSRJDAJQFGMO-NRFANRHFSA-N 477.026 5.110 30 40 JKEB O=C1/C(=C/Nc2ccc(Br)cc2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575782 YLBMIZQECIZANI-WQRHYEAKSA-N 493.379 5.136 30 40 JKEB Cc1ccc(-c2csc(/N=C(\O)CN(C)CC(=O)Nc3c(Cl)cccc3Cl)n2)cc1 23995990 LYABIVZWBBQCMS-UHFFFAOYSA-N 463.390 5.584 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(O)c3)N(c3ccc(O)cc3)C2=O)Sc2ccc(OC)cc21 33933368 HGKVDUHUXUVMGJ-SLJQUXCSSA-N 491.594 5.675 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccs3)c2c1 35165057 AYAYADUMBAJTHG-XMMPIXPASA-N 472.566 5.367 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(F)cc2)cc1 44859122 MMUWBRPLEGABJP-XMMPIXPASA-N 474.536 5.331 30 40 JKEB CCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)c(O)c1 68603659 PEZRHVOOZRTZPV-SGWCAAJKSA-N 468.594 7.658 30 40 JKEB CCCCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCC 86020576 DHZWALZKPWZSMA-ISLYRVAYSA-N 478.846 11.268 30 40 JKEB Cc1cc(Br)cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1O 100025077 KWWNLZOLDMOWGE-MFKUBSTISA-N 484.419 5.238 30 40 JKEB CCCCCCCCCCCCn1c(SCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C 101461387 RSWLVJMKAMZUAG-UHFFFAOYSA-N 492.774 7.187 30 40 JKEB CCCCCCCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N 102413864 HDKQIZLFASSIKX-UHFFFAOYSA-N 452.580 5.166 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102489414 KKZNKWXYHQVGOS-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 102863861 ZEIDOMIVMXZGKS-ZLYDLHQSSA-N 483.564 5.073 30 40 JKEB CN1/C(=C/C=N/c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C(C)(C)c2ccccc21 103454530 ROBFVNNLEPMPPW-OHQCDDMMSA-N 458.027 5.528 30 40 JKEB N#Cc1ccccc1COc1c(Br)cc(C(=S)N2CCCCC2)cc1Br 107835367 QQXDJTOOLWBINM-UHFFFAOYSA-N 494.252 5.824 30 40 JKEB COc1ccc(N/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 118923832 FSSOAAYBEBLGEK-QZZFHWSQSA-N 491.672 6.701 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)c1 408592165 LIEYCMZTSRUWGV-CCVNUDIWSA-N 481.335 7.185 30 40 JKEB C=CCc1cc(CNc2ccc(F)c(Cl)c2)cc(OCC)c1OCc1ccc(Cl)cc1 408609175 OLOXRTMKONBCRI-UHFFFAOYSA-N 460.376 7.451 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc1Cl 408737202 AIQVGZIETNRYLM-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB Cc1ccc(Cn2cc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)c3ccccc32)cc1 408889255 BEZGZRBSCMNTJS-UHFFFAOYSA-N 492.663 6.971 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 408909287 GFDGFZXECYKOHG-MRUKODCESA-N 485.154 7.233 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1cccc(C)c1 408910196 JNORHEIVWVXZRE-UHFFFAOYSA-N 463.327 5.808 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc12 408915641 ZDKXFHBXKMYKIA-HSHJPCDPSA-N 450.563 7.047 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc(Br)c1O 408917615 YKRWOWGHWFGWEC-WRANEOQNSA-N 485.359 5.561 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2cccnc2)C1=O 408961337 RRSMXWVHZFICPY-YMTQWUKOSA-N 454.599 5.794 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3cccc4ccccc34)sc3c2CCCCCC3)cc1C 409010578 CGOWKFDLHXJDOP-ZCTHSVRISA-N 466.650 8.180 30 40 JKEB C=CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OCC 409065375 LCGNEEJCQSSJJY-UHFFFAOYSA-N 461.602 5.812 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1 409083234 KWNAZVKIXSZOTR-NSIKDUERSA-N 469.104 5.246 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OC)c3cccc(OC)c23)S/C1=N/c1ccc(Cl)cc1 409083922 WQLDIPLQFNXGSR-YEVPVSBLSA-N 466.990 6.524 30 40 JKEB CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1ccccc1C#N 409084291 AYWDGYZZODKHJQ-UKWGHVSLSA-N 498.888 6.701 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(OCC)cc2)cc1OCC 409122312 XSGVBGCWHNVGIZ-UHFFFAOYSA-N 453.320 5.266 30 40 JKEB CSc1cccc(/N=C2/S/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C(=O)N2C)c1 409151554 HREDETOKLQIMQZ-QVAAVVQOSA-N 450.541 5.601 30 40 JKEB Cc1ccccc1/N=C/c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 409208580 CPQJEFUOWUHQOU-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(F)cc1 409216816 LVHDYMDLKFLREW-OCSSWDANSA-N 461.920 7.610 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Sc3ccc(C)cc3)o2)S/C1=N/c1ccc(OC)cc1 409224409 HMHVWEQEJZEBID-KWZOLKRCSA-N 450.585 6.372 30 40 JKEB COc1cc(/C=N/Nc2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409273233 WKYASWGUFWUDFZ-YDZHTSKRSA-N 456.296 5.391 30 40 JKEB Cc1cccc(COc2ccccc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409285723 YFIIIRCFIVWZFO-UHFFFAOYSA-N 485.543 6.579 30 40 JKEB CC[C@H](C)n1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409290600 MLDYWEJUBLUSQK-AWEZNQCLSA-N 451.368 5.584 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2)cc1C(C)C 409299307 ZIBJPCPPZYJVIA-UHFFFAOYSA-N 468.601 5.842 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1cccc(C)c1 409348318 OUTYQSPHWAWSOH-UHFFFAOYSA-N 471.424 5.550 30 40 JKEB COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1OCc1ccc(C(=O)O)o1 409384433 BRFOQTZXQSDPNS-AUEPDCJTSA-N 464.699 5.732 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2060990584 XNZIMRUZBOZIBC-YLWUBUNRSA-N 470.738 7.178 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(N(C)C)cc2)CC[C@H](C)C3)c1OC 4108820 BHNZDKHEZHSSFV-SSGLAOATSA-N 477.630 5.959 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 6015229 AESNTBXXXGZPSO-RUZDIDTESA-N 493.534 5.983 30 40 JKEB COCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccccc1 8722250 MAJOEHTXSZKBGX-IPLYMLRXSA-N 497.414 6.350 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 9271359 XBWMUQCSYXCPFX-JOCHJYFZSA-N 490.606 6.273 30 40 JKEB O=C(C[C@H]1S/C(=N\Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O)Nc1ccc(F)cc1 9850641 JAPPWHFKQITGLE-YRUIYKTESA-N 483.515 5.133 30 40 JKEB Clc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)cc1 10119003 AJWHSWWTLWEEOW-KKMKTNMSSA-N 454.184 7.003 30 40 JKEB Cc1sc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(Cl)cc23)c(C#N)c1C 12486852 YMEVAFSCYFLXEK-UHFFFAOYSA-N 465.003 6.231 30 40 JKEB C=CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 12803705 WHMWMEBSKXUFCS-UHFFFAOYSA-N 467.399 5.353 30 40 JKEB CCCOc1ccc2ccccc2c1CN(C)C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 12974627 YPNZURMOUPHAET-UHFFFAOYSA-N 498.583 5.623 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(N(CC)CC)cc1 13285992 JVHMRWHENWRADB-SCMILFJUSA-N 480.703 6.697 30 40 JKEB CCc1ccccc1N1C(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)C2=C1CC(C)(C)CC2=O 13567831 RAIUZGNEDVVSKR-IBGZPJMESA-N 463.574 5.439 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2ccccc2OC)SC1=S 13940294 WOKVVHORBSDPQZ-ZHZULCJRSA-N 461.992 5.194 30 40 JKEB CCN(CC)c1ccc([C@@H]2C3=C(Nc4ccc5ccccc5c42)[C@H](C(=O)OC)C(C)(C)CC3=O)cc1 14945093 KLWMWRPMVLWSLK-LBNVMWSVSA-N 482.624 6.286 30 40 JKEB O=C(/C=C/c1ccccc1)c1ccc2c(=O)n3c4cc5ccccc5cc4nc3c3cccc1c23 16450860 YFRNRXPJPUHTOT-DTQAZKPQSA-N 450.497 6.641 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 16734154 SOCANDQCEKORDD-HSZRJFAPSA-N 470.997 5.049 30 40 JKEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(OCc2ccccc2)cc1 17316782 VJPOJBQQMFOQFB-JOCHJYFZSA-N 487.625 5.662 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc(OC)c1OC 18196679 ITSYUSSZWOQZBU-RUZDIDTESA-N 487.600 5.716 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Cl)cc1 19939309 QHGCCSKBRIKUMX-UHFFFAOYSA-N 490.043 6.892 30 40 JKEB CC(/C=N/N=C1/S/C(=C\c2ccc(Cl)cc2)C(=O)N1Cc1ccco1)=C\c1ccccc1 27642535 PNGSWXNGMMGPDG-XPDNKEABSA-N 461.974 6.495 30 40 JKEB Clc1nc(COc2ccc(/C=N/c3ccc4ccccc4c3)cc2)nc2sc3c(c12)CCCC3 28219477 KWAZQENBWDVYQM-OKCVXOCRSA-N 484.024 7.706 30 40 JKEB C[C@@H](Nc1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N)c1ccccc1 33324452 TUCNOVLZTCIAKV-OAHLLOKOSA-N 464.319 6.321 30 40 JKEB C=CCSc1cc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 33516836 QADADIVIFXQQNQ-WYMLVPIESA-N 496.654 5.456 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1F 33618035 IZQJTQNGGHLGOO-QDTIIGTASA-N 491.346 6.099 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 35147497 SECXPVRSFNAOPE-DEOSSOPVSA-N 485.471 5.036 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 35164460 AVFKYJGPCTUVNW-RUZDIDTESA-N 466.597 5.696 30 40 JKEB Cc1ccc(-c2nnc(N/N=C3\C=C(c4ccccc4)[C@](O)(c4ccccc4)C3)c3ccccc23)cc1C 38173211 WQSIZVYOBOVCLD-KWXSEZBSSA-N 496.614 7.057 30 40 JKEB Clc1ccccc1-c1nc(N/N=C/c2ccc3nccnc3c2)nc2ccc(Br)cc12 46085354 CBAQRYYOESSZFS-XODNFHPESA-N 489.764 6.102 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1 97967132 WHIGVYZNPLDCND-XLNRJJMWSA-N 487.463 7.080 30 40 JKEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102498063 ARMNLCNGJIXLCO-YFVVEFNMSA-N 497.591 5.811 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1 102513375 QGPZGHAFCJGCGE-GHNGSUTGSA-N 470.934 5.777 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)c1 102710096 YBTBZMJEPQOCMD-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@@H]3c3ccccc3)sc2c1 102735278 WUPTWVVBASPRJK-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1Cl 102928387 KRIWSMLYXDVXLZ-YDJIHCHBSA-N 499.748 5.132 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cccc2ccccc12 104364895 WJPXJQRXOSZLDO-FSRJSHLRSA-N 481.794 8.899 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1 109034262 UYVGNXGLIYOXTF-PPDIBHTLSA-N 477.319 5.709 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 118930156 XNZIMRUZBOZIBC-BECCVUFLSA-N 470.738 7.178 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 208240675 WUVSOHWAYOJHRH-MGZHXTLISA-N 484.065 6.312 30 40 JKEB CCOc1ccc(/C=N/c2nc(-c3ccc(CC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408722381 HZNMCMWJLFGHJE-WPWMEQJKSA-N 457.555 7.097 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OC(C)C 408913772 RMDFYHSQPHOTRH-FUQOYWQNSA-N 464.631 6.728 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1CC 408930176 SXLHWDNMYKUBEY-LVKIEVKJSA-N 463.372 5.479 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408934491 BCKARMRHRBYMQJ-UMBCLGPTSA-N 499.054 8.189 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4cccc5cccnc45)o3)S2)cc1[N+](=O)[O-] 408991409 NVILABBUCJWIDB-MOSHPQCFSA-N 488.550 6.087 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409013740 NWMKXEHMRRSVCR-LFVJCYFKSA-N 499.523 5.398 30 40 JKEB N#Cc1c(/N=C/c2cccc(OCc3ccccc3Cl)c2)oc(-c2ccccc2)c1-c1ccccc1 409149435 GDTWBZIDPVKEAR-QXUDOOCXSA-N 488.974 8.468 30 40 JKEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/Nc5ccccc5)(c5ccccc54)[C@@H]3C2=O)cc1 409177081 CKTONNIZHHXOJU-LOMNIRCMSA-N 483.571 5.644 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c4ccccc4cc4ccccc34)cc12 409279143 HRQWVDGOPVLWIS-UHFFFAOYSA-N 495.538 7.007 30 40 JKEB COc1ccc(-n2cccc2C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409285634 WLWZDRCJEYISQL-UHFFFAOYSA-N 490.519 5.500 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1OC 409292870 IJOJHHSUEHHICA-UHFFFAOYSA-N 479.536 5.828 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)c(Cl)c1 409296200 PYZXKYUYDDZUJX-UHFFFAOYSA-N 496.792 5.836 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Cl)c(C)c1 409302842 KZNNMTQJRZQQGL-UHFFFAOYSA-N 497.824 6.136 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409319489 HAUIVHLZZSNVLQ-CVEARBPZSA-N 486.410 5.741 30 40 JKEB O=C1Nc2ccccc2Oc2ccc(/N=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)cc21 409335350 WCIWDNKPKLFPHC-LGJNPRDNSA-N 459.845 6.617 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409340746 BAGQSEGNLXZADV-DPNNOFEESA-N 486.527 7.811 30 40 JKEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cccc(Cl)c3F)CC(=O)O4)C2=O)cc1 1081109712 DXHBXUUAKGPQSW-MLHZQLSASA-N 478.859 5.323 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c([N+](=O)[O-])c1 1531254598 AOBLTXUTWVHGLQ-HZZGJGATSA-N 487.354 5.250 30 40 JKEB O=C(O)c1cccc(Cn2cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)c1 1531384349 FWEXPRJFAMYGJN-KCSSXMTESA-N 498.542 5.647 30 40 JKEB Cc1ccc(Cn2cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)cc1 1531384615 JDOHNUVBEMJNPQ-BIZUNTBRSA-N 468.560 6.257 30 40 JKEB CCOc1cc(Cl)cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1O 1262010 DNIDCWNSPFRXGU-WGOQTCKBSA-N 469.994 5.219 30 40 JKEB O=C(Nc1cccc(SC(F)(F)F)c1)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1 1794226 RCSGDAOBSWARPS-UHFFFAOYSA-N 497.429 7.775 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccc(C)c(C)c3)c2c1=O 1896088 RFBRPSZAPMAOBK-UHFFFAOYSA-N 479.602 5.798 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cc([N+](=O)[O-])ccc3O)C(=O)N2c2ccc(CC)cc2)cc1 2092942 XZJDJARLEJEXOZ-LMTJQJACSA-N 473.554 6.234 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 2283142 HLTJMLBPNHTSJX-IBGZPJMESA-N 468.732 7.661 30 40 JKEB COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)c(OC)c1 4018214 KYIRCTSNGGZRTQ-UKTHLTGXSA-N 490.353 5.871 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2Cl)cc1 4048066 XERYSQRSGASDII-AKJBCIBTSA-N 465.380 6.982 30 40 JKEB Cc1ccc(S(=O)(=O)C(=C/c2ccccc2)/N=C(\NCc2ccccc2)c2ccccc2)cc1 6023707 YWGKMTRAZUFPBO-SGWCAAJKSA-N 466.606 6.004 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)c3ccccc3)n2)cc1 6090113 RUEJQTUXDBWORA-UHFFFAOYSA-N 450.563 6.661 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 6157018 FPAVECFDDVQFGE-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(F)c3)sc2c1 9045139 VBPINNSXWGCHEB-LJQANCHMSA-N 466.515 5.288 30 40 JKEB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccccc2C#N)c1 9139514 YWDIJHQGZUARGY-UHFFFAOYSA-N 454.939 5.071 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1 9246486 PCVOCVMCRCGERT-RUZDIDTESA-N 461.517 5.516 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 9270848 PEFLMXQCOAZYKR-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(Cl)c1 9308013 JIPHFAIELMBWSG-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB C/C(=N\Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1nc2ccccc2[nH]1 9363740 KFVHFKPKCQRWAO-IPPBACCNSA-N 457.335 5.772 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(I)cc3)[C@@H]2c2ccccc2)cc1 9379835 LWPQMKMFSWMBBW-OAQYLSRUSA-N 495.316 5.383 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccnc3)cc2)c1 9462898 KRQAKOQEBNTJNG-MHZLTWQESA-N 491.547 5.143 30 40 JKEB C/C=C/Oc1ccc(C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)c2nc3ccccc3o2)cc1 11614466 JFTMNKNOIZDPTQ-MJCUTZSVSA-N 450.321 7.471 30 40 JKEB O=[N+]([O-])c1cccc(/C=C2\CCC(/C=N/N=C/c3ccccc3Cl)=C2N2CCOCC2)c1 12580411 CBSRYMOXDAVRGN-SFKZLCNHSA-N 450.926 5.117 30 40 JKEB C=C(C)CSc1nnc(SCC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)s1 12738811 XZHQQDOFXIKZTH-UHFFFAOYSA-N 457.668 5.046 30 40 JKEB Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(-c4ccccc4)cc3)cc2[N+](=O)[O-])cc1 15979102 PKXKNAIVHQFTEG-RQZCQDPDSA-N 451.547 7.618 30 40 JKEB Cc1cccc(NC(=O)[C@]23CC[C@](C)(/C(=N/OC(=O)c4ccc(Cl)cc4Cl)C2)C3(C)C)c1 16712958 ULFRGIUWAHWEPD-NNWZRIAHSA-N 473.400 6.670 30 40 JKEB N#Cc1c(N)nc2c(C(=O)NCCc3ccccc3)c(Nc3ccccc3)sc2c1-c1ccccc1 19881425 HEJLHTZGLIYAOW-UHFFFAOYSA-N 489.604 6.133 30 40 JKEB O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2F)c1 20029246 ONEMTJUBDYOBFD-FQEVSTJZSA-N 496.288 5.069 30 40 JKEB Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)N(c3ccccc3)c3ccccc3)c2C#N)cc1 20348529 BNVWIHWJNOQNPZ-UHFFFAOYSA-N 475.577 5.840 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S 26580605 HOTUSPFRGXWVDF-WQRHYEAKSA-N 466.411 5.968 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115369 GLGXVQVJOSOFRQ-MWRNPHMMSA-N 453.659 7.189 30 40 JKEB C#CCOc1ccc2c(c1C1C3=C(CC(C)(C)CC3=O)NC3=C1C(=O)CC(C)(C)C3)CCCC2 32116830 NCRPNFXORDNTRU-UHFFFAOYSA-N 457.614 5.551 30 40 JKEB N#Cc1ccccc1COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl 33853336 PHPYGMKCIZBDOO-UHFFFAOYSA-N 462.018 5.284 30 40 JKEB Oc1cc(Br)c(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)c(Br)c1 38162493 GXVNSGQJWMYMLY-BHGWPJFGSA-N 495.598 6.618 30 40 JKEB Brc1ccc2nc(N/N=C/c3ccnc4ccccc34)nc(-c3ccccc3)c2c1 58161091 NHRUDGWCDJHKHU-JFLMPSFJSA-N 454.331 6.054 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)NC[C@@H]1CCCO1 59474829 QFEQGYYVYLEFIQ-NEOOYVHHSA-N 477.611 5.293 30 40 JKEB COc1ccc(N2C(=S)N(C(=O)c3ccccc3)C(=N\c3ccccc3)/C2=N\c2ccccc2)cc1 84459874 MXLVZAFCQKJPKW-FDMCKTFZSA-N 490.588 6.403 30 40 JKEB CCCCCCCCCCCC1=C(O)/C(=N\c2ccccc2C)C=C(O)/C1=N\c1ccccc1C 85340938 XPYRVYRHMHSOOU-KAKUTVRFSA-N 472.673 9.337 30 40 JKEB biogenic,in-vitro CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 100182544 VEHANXJEPXCDQW-QPNYSHQISA-N 480.564 5.349 30 40 JKEB COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1 100292747 XQTMQPLTYDOIGV-WYMPLXKRSA-N 453.520 6.395 30 40 JKEB Cc1cc(-c2ccc(/N=C/c3ccccc3[N+](=O)[O-])c(C)c2)ccc1/N=C/c1ccccc1[N+](=O)[O-] 100494958 KCACOLIFHPPZRS-YAGSLNJISA-N 478.508 7.288 30 40 JKEB CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC[C@]3(CCC4(C)C)CC[C@]21C 100755860 QXSNOJKVEVATLM-GAEBUZRHSA-N 455.727 7.707 30 40 JKEB biogenic CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 101503815 LPRWLSDBUZYOJF-MOBKVPTQSA-N 491.341 5.034 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)cc2)c1 102733849 QBZYMFUMKYPPFK-CJJGVWJISA-N 480.520 5.184 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 102817974 LISLZSLYABEXLJ-UHFFFAOYSA-N 474.605 6.131 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC 106897433 XAHZYDFZWGZSFQ-ZHTGWBIJSA-N 465.637 5.499 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(OCC)c1OC 214972870 JRDUHVNJZYMDPM-DEDYPNTBSA-N 488.403 5.821 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1Cl 245228080 BZNQGBRMSYDCSK-BZDHPDOMSA-N 491.028 5.415 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2cc(C)n(-c3cc(C)ccc3C)c2C)C1=O 408774727 MZANRKLRRBKVFK-MYYYXRDXSA-N 474.988 6.242 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1ccc2ccccc2c1 408850048 DPUYVXNLNILFLP-USPLRNBBSA-N 458.583 5.688 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408895339 GWVVAHIGJPACJJ-UHFFFAOYSA-N 486.008 5.363 30 40 JKEB C=CCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cccc1OC 408910256 GPCFGIKRSSMEIH-VXQSOKKJSA-N 470.594 6.373 30 40 JKEB COc1cc(Cl)c(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1OC 408914179 VWXFABIMWDUTHE-ZNXWEVNKSA-N 479.001 6.722 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc(F)cc1 408930942 FDAYRHYDLVOLOP-STBIYBPSSA-N 468.956 6.044 30 40 JKEB Clc1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCOCC3)cc2)c(Cl)c1 408932128 UKKRMCJUNLQTMN-FDAWAROLSA-N 491.418 7.313 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OC 408940617 OIEUXSWJOKIIJI-JAPQFDORSA-N 450.582 7.146 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408943367 SBYYTVQUTJFFDL-IDHNXLSESA-N 455.001 7.790 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)SC1=Nc1ccccc1 408967116 PVSXXTMQEKCLJI-CLHPWSKPSA-N 488.565 5.596 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O 408999169 SVSGXTNRAOAOTK-JLPGSUDCSA-N 472.610 6.255 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc2ccccc12 409038720 VOGPSMYIFMHLND-FTCYSYDXSA-N 474.376 6.141 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409052898 BGOBZFHGSDNFNE-WHOPKGIQSA-N 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6.469 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(C)cc2)cc1 409216847 OYBZUUUJBMPFAQ-VULFUBBASA-N 487.235 7.412 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)S/C1=N/c1ccc(F)cc1 409227533 PTMAPOYZSWETAW-NCBQLKOQSA-N 475.545 5.467 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Br)c3)c2C)S/C1=N/c1ccc(F)cc1 409237082 IOVUXXCDHTXYGT-MVPYSVJISA-N 498.421 6.620 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409248535 LAYKRJNHCCJXCQ-QKDXGKOQSA-N 499.611 6.770 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c2ccccc21 409381336 GHBYHYSTRYQHTJ-WKULSOCRSA-N 467.481 6.248 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(F)cc2F)o1 648752 FUFSUZHHVINLBE-DEOSSOPVSA-N 471.500 5.304 30 40 JKEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 703361 UZMWQHLQKOTGAG-RUZDIDTESA-N 474.532 5.424 30 40 JKEB C=CCC(CCC)(C(=O)Nc1ccc2nc(C)cc(N)c2c1)C(=O)Nc1ccc2nc(C)cc(N)c2c1 1646553 SDZZQGWDINXVHK-UHFFFAOYSA-N 496.615 5.504 30 40 JKEB COc1ccccc1OCCCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21 1861943 GQZKTJQLJJBWHQ-WPWMEQJKSA-N 456.571 6.175 30 40 JKEB C=CCSc1nnc2c(n1)O[C@@H](c1c(OC(C)=O)ccc3ccccc13)N(C(C)=O)c1ccccc1-2 2113437 RKFNLGPFJGPHNT-SANMLTNESA-N 498.564 5.339 30 40 JKEB C=CCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2scc(-c3ccco3)c2c1=O 2629528 RLCLNSLBVIVBRZ-UHFFFAOYSA-N 497.598 5.001 30 40 JKEB CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 2765333 ORLQMGMNKYAJBA-HOYKHHGWSA-N 486.033 5.731 30 40 JKEB C=CCOc1c(Cl)cc(S(=O)(=O)c2cc(Cl)c(OCC=C)c(Cl)c2)cc1Cl 3065534 QHLWSTZCCNYPNN-UHFFFAOYSA-N 468.185 6.263 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(I)s3)c2C#N)C1 3117159 PWSSHVCEKXFKFT-JYQBEENSSA-N 454.402 6.187 30 40 JKEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 3665039 HPKQEOQHBBBTHL-FQEVSTJZSA-N 454.929 5.069 30 40 JKEB C[C@H]1CCCN(c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])C1 4046005 HFBQJIQSAIEYNW-WWOZWPLTSA-N 495.623 7.294 30 40 JKEB 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JKEB Cc1[nH]c2ccccc2c1/C=N/n1c(-c2ccc(Br)s2)cs/c1=N/C1CC1 102960994 RGUMTCHHKSFBGV-OACWAXTRSA-N 457.422 5.776 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)S/C1=N\c1ccccc1 223485351 MAJNGJNKVJEXGY-WAMJVRJTSA-N 459.659 7.111 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)n1CC)C(=O)O 408631074 BVJXQCNDZFRSDW-KQWNVCNZSA-N 489.984 6.001 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2C)c1 408665860 QOENSTQMYRYCNE-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1ccc(OCc2cccc3ccccc23)cc1 408750058 WXMXVLQCUSUAPB-MFKUBSTISA-N 470.981 6.964 30 40 JKEB O=C(NCc1ccc(/C=N/c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408777760 IAEYHTOEFPXRJY-YPXUMCKCSA-N 484.261 5.611 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408791223 XJTKHDUNKDRDNA-RQZCQDPDSA-N 494.743 6.707 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC(=O)O 408872566 GLXZJPXTSYKUOQ-BUNZEZOSSA-N 484.549 5.234 30 40 JKEB 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C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCCC 409070476 YGNYZTYUZGNUMY-UHFFFAOYSA-N 491.672 6.576 30 40 JKEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)o1 409078855 DJTPPNGGZFRXPV-DGLVQCRBSA-N 453.608 5.832 30 40 JKEB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409092296 VHGCQXQDXGGAQE-XKZIYDEJSA-N 479.964 5.415 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC 409095306 ARJAECUCDUPTAW-LSFURLLWSA-N 462.222 5.229 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1 409220164 YWVHAKVGPQKOHO-MFKUBSTISA-N 453.336 5.616 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1 409301796 CGKPAGBAGLHXEI-UHFFFAOYSA-N 467.569 5.951 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(Cl)ccc2C)o1 409310548 AUMRNLBFDNIKBN-UHFFFAOYSA-N 484.781 6.216 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(OC)c1 409313197 ICCNWSUPZLLYDO-HNNXBMFYSA-N 472.383 5.351 30 40 JKEB COc1ccc2c(c1)S[C](/N=C/c1c(O)c(OC)cc(Br)c1Br)N2 409415763 IUPWHYWADCYDBD-UHFFFAOYSA-N 473.166 5.018 30 40 JKEB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 1534690563 AGJPRCSTEKXDHG-PERJLTPVSA-N 488.709 5.003 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 1414690 KMVABSXWMTXWAT-AREMUKBSSA-N 466.537 5.306 30 40 JKEB Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccccc3C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2343432 FXXAAQCYVDSJBE-RUZDIDTESA-N 470.491 5.024 30 40 JKEB C=C[C@@]12c3c4cc(OC)cc3O[C@H]1[C@@H](OC(=O)c1ccc(-c3ccccc3)cc1)CC[C@@H]2CC4 4972537 SNDOCVQALUIRFS-PNYNHVFASA-N 452.550 6.129 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)cc1C 6280399 XUXPCPRKJPCREM-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 8775527 VVPYPYXWGBINGJ-SANMLTNESA-N 466.537 5.306 30 40 JKEB Cc1ccccc1-c1nc2cc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)ccc2o1 8935008 QCTPPYKWLVBESK-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl 8986535 LDHPDNDMFBVXGY-KWMCUTETSA-N 491.418 7.304 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 9008724 RWPTURWXFFTRHI-HXUWFJFHSA-N 464.474 5.128 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2)n1 9126831 BTMLGYZGIAESOL-IBGZPJMESA-N 465.003 5.926 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 9129742 GARSVYKHKMABKW-DEOSSOPVSA-N 464.562 5.265 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 9375262 NBJAJPVLGSOUOX-VWLOTQADSA-N 490.987 6.036 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(OCc3ccccc3)c2)o1 9969621 YTNSCGIRIMWPDK-SANMLTNESA-N 480.520 5.341 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 14087884 POSZAEGYYQWOQJ-UHFFFAOYSA-N 477.615 5.206 30 40 JKEB CCCC(=O)Nc1ccc(/N=C/c2c(O)c(OCC)cc(Br)c2Br)cc1 16637179 NJYHTTWEBSWMCF-SSDVNMTOSA-N 484.188 5.805 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 16741792 RYUOWFLGCRRZDF-XMMPIXPASA-N 473.525 5.127 30 40 JKEB CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 19848636 JKFCLRGOTYEJLZ-HHHXNRCGSA-N 489.612 5.700 30 40 JKEB O=C1CN(Cc2ccccc2)[C@@H](c2cccc3ccccc23)N1/N=C/c1cccc2ccccc12 25868933 RFYFVZQEWSAIEX-AUOUSCGPSA-N 455.561 6.370 30 40 JKEB C=CCc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21 27792637 YUYXIJBBJIKGPD-QFIPXVFZSA-N 467.569 5.373 30 40 JKEB CCOc1cc(/C=N\Nc2cnnc(O)c2Cl)ccc1OCc1c(F)cccc1Cl 31783728 IQZOYZRFMCGHIR-OPVMPGTRSA-N 451.285 5.052 30 40 JKEB N#Cc1c(NC(=O)CCc2nc(CSc3nc4cc(Cl)ccc4[nH]3)no2)sc2c1CCCC2 33271000 OLJNEIQICRFLRD-UHFFFAOYSA-N 499.021 5.275 30 40 JKEB C#Cc1cccc(NC(=O)CNC(=O)c2oc3ccccc3c2CSc2ccccc2F)c1 72274606 IUCIHAQRJJJWAF-UHFFFAOYSA-N 458.514 5.214 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C(\c2ccc(Cl)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 81935133 ZCBZKOZIQOLCLV-OVVQPSECSA-N 488.318 5.447 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)ccc2OC)S/C1=N/c1ccc(OC)cc1 97466925 DSHMGSOCILERFV-XMFNYGHISA-N 461.381 5.480 30 40 JKEB CCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 98001160 JBPOLNOOQQEEAD-UHFFFAOYSA-N 457.574 6.490 30 40 JKEB biogenic Cc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c(C)c1 100112737 GQVIUHVNIAZUBI-QNKGDIEWSA-N 461.008 8.832 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)c2C)cc1 100116090 UQCZCMSNUCSZLK-OQJTVLEQSA-N 469.654 7.339 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc4ccccc34)N(Cc3ccccc3)C2=O)Sc2ccccc21 100201929 QLORYAPAWNNXCE-GROPNIIDSA-N 493.657 7.404 30 40 JKEB CCCCCCCCCCCCCCOC(=S)SCC(=O)N(CCC(=O)O)CCC(=O)O 100934590 IXCQREQSJYXAJH-UHFFFAOYSA-N 491.716 5.500 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1 101502787 KBAODNWCXLTRIT-HOGKFDNTSA-N 464.880 5.064 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)o2)cc1C 102722916 BUUBFHDDIFALDR-MOBKVPTQSA-N 474.538 5.449 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)/C1=C(\O)c1cccs1 102858097 AZWWSIHWLUIULZ-SELCWUDQSA-N 454.479 5.262 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@]12C 118918171 PDMSRLCGHWRZSD-UATIOYCGSA-N 477.649 5.238 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(F)cc2)c(Cl)c1 408532880 WNRHWIFYAQULHI-MTJSOVHGSA-N 473.356 6.603 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccc3ccccc3c2)c(Cl)c1 408590746 HSOGATJVJOCCCP-FJEPWZHXSA-N 461.348 7.148 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Br)cc1 408702906 VDEIKCJTWKPBNY-VTJDKEBTSA-N 484.390 5.242 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc([N+](=O)[O-])ccc3O)c(C#N)c2-c2cccc(OC)c2)cc1 408722343 HMZOIQSNSFTANS-RWPZCVJISA-N 469.453 5.867 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/Nc3ccc4ccccc4n3)c2C)ccc1I 408775452 HGIITPJFKHFIQK-AFUMVMLFSA-N 480.353 6.001 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(Cc2ccccc2)c2ccccc12 408799081 YBHQOTUTEQGXRL-SANMLTNESA-N 460.533 5.431 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408811413 LIEDSWRRXXBLLM-XKZIYDEJSA-N 457.378 7.301 30 40 JKEB COc1cc(Br)cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c1O 408812793 NWKLUKJXKNUDQI-CHHVJCJISA-N 453.745 5.017 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OC 408856378 GHTVSDXCZBMOSF-RBHCDMBDSA-N 450.604 6.277 30 40 JKEB CCOc1c(Cl)cc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408916632 YQDXCHNATOTOKY-VYYCAZPPSA-N 473.425 7.335 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C(=O)N1CC 408931353 KLNYCCRAKLYAKU-ATAQLJSPSA-N 459.409 5.649 30 40 JKEB COCCCN1C(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1 408943877 ZJTXYJFUCUVSGD-ISSOZRQYSA-N 462.531 5.026 30 40 JKEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 409023548 YKNBIGLQYHWWON-WTFDWONZSA-N 462.619 5.431 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(Cl)cc1 409030880 FODZDZAXKZOCPK-WPDGFUPNSA-N 458.761 5.642 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c2C#N)C1 409085417 ZKVKOGSQXJDSMS-ZMOBYHMNSA-N 457.426 8.088 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409087807 ZSEKIENWRGYFHH-WYYDPCKZSA-N 476.642 6.738 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409088930 MIJZLOQKOOAFGV-LUOAPIJWSA-N 484.261 6.945 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccc(C)cc2)c(Cl)c1 409135487 RKMCRKTVLCFENV-HXUWFJFHSA-N 488.367 5.345 30 40 JKEB Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1cccc(C(F)(F)F)c1 409155630 QNEADMDYEAZDRP-JJFYIABZSA-N 481.499 6.221 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N/c3cccc(C)c3C)cc2Br)c1 409214786 YTWCXOROSSPWCT-VULFUBBASA-N 451.364 6.142 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1ccc(F)cc1 409242863 WGTKTRGUOZPPNK-BUFWBFRFSA-N 450.510 6.168 30 40 JKEB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409246047 DCWHEGRVCWZKQN-YBFXNURJSA-N 457.349 5.346 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1 409251942 RHDJORLOPBJAIH-OEAKJJBVSA-N 461.949 6.374 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 409317429 QMMGIFNYQRQEIY-OAHLLOKOSA-N 462.351 5.033 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccccc1Cl 409336557 PLTQXIMGBLLMRK-HGNZHNJISA-N 471.003 6.192 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3cccc(OCc4ccccc4)c3)c(C#N)c2-c2ccc(C)cc2)cc1 409352566 ZTSFLGXRTJWSOI-XICOUIIWSA-N 482.583 8.432 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OC(C)C 1531245144 PZFZRGSRIJJYEO-REMUQMNCSA-N 487.354 5.250 30 40 JKEB N#Cc1c(C(F)(F)F)c2c(cc(N3CCOCC3)c3cc(Cc4ccccc4)ccc32)oc1=O 1554503067 CCMOUTOAHIUVPA-UHFFFAOYSA-N 464.443 5.264 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cc(OC)ccc2OC)cc1 625528 CKOPUXVHYFQLAI-VWLOTQADSA-N 473.525 5.194 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1ccsc1 1431760 IHHBJHCBONLPSG-KRWDZBQOSA-N 450.629 6.114 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1cccnc1 2395665 WOAWGTWEYVQDHD-UHFFFAOYSA-N 468.586 5.385 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1 3098411 ZVURHDQDSBVFJC-MUUNZHRXSA-N 485.624 6.355 30 40 JKEB CCCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N 3144174 PNMPTIQWBSSOPK-UHFFFAOYSA-N 461.587 5.313 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 3236189 TZLVIYHXMDYWRH-UHFFFAOYSA-N 466.628 5.097 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OCC 3768171 FVQBPQXHWLOJFU-XDHOZWIPSA-N 465.518 6.075 30 40 JKEB c1ccc(C/C(=N\Nc2cccc(N/N=C(\Cc3ccccc3)c3ccccc3)c2)c2ccccc2)cc1 4265992 MKMKJYVPJSNAHN-YEQLPCBTSA-N 494.642 7.804 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2ccccc2Cl)o1 8820929 XRZIGAJDTMLVBE-WOJGMQOQSA-N 459.752 6.254 30 40 JKEB CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc(F)c3)C2)[C@H]1c1ccccc1 9057608 DQBRIMTWTHAEMZ-SMSORMJASA-N 468.572 6.772 30 40 JKEB CC[S@@](=O)CCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N 9129494 JOAHMWPLRGJYDZ-NDEPHWFRSA-N 471.445 5.910 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 9272125 DYKFSOVWJZHDGC-GPNASLBKSA-N 494.635 7.176 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1ccc(F)cc1)c1ccco1 9356786 LUUFWUHQUXDDQS-IBGZPJMESA-N 493.541 5.345 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 9404128 SNHFGGWKUWVANI-DHRITJCHSA-N 455.352 6.281 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 9446520 ZMLKSZNEYDYFGK-NSPYISDASA-N 487.364 5.556 30 40 JKEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccccc1Cl 12562581 PAMKRKFJPVDAEX-WSDLNYQXSA-N 465.318 5.148 30 40 JKEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccccc1C 12618253 KTKQQBNWDKENBB-VDZPOYGUSA-N 475.614 5.535 30 40 JKEB C=CCn1c(SCC(=O)N(CC)Cc2ccccc2)nnc1-c1ccc(Cl)cc1Cl 12788139 IQKZKSLVZVZAIE-UHFFFAOYSA-N 461.418 5.579 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnc1C1CCCCC1 13131127 HHUUWWMPGCHGKC-UHFFFAOYSA-N 492.645 5.682 30 40 JKEB CCCN(CCC)[P+](Cc1ccccc1Cl)(N(CCC)CCC)N(CCC)CCC 13131478 BOIVWXSCCPSRDT-UHFFFAOYSA-N 457.107 7.969 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 13571173 ANGVJQTTWWFFAV-DEOSSOPVSA-N 484.577 5.959 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccc(OC)cc1 14083131 MTMRDCPHXBBXFW-UHFFFAOYSA-N 498.033 5.647 30 40 JKEB COc1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1 15188096 KPZZERWHDWXWKG-MRDBGVBGSA-N 458.605 7.323 30 40 JKEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)O1 16429626 QCOVTUSZVCWAGF-FQEVSTJZSA-N 479.945 5.820 30 40 JKEB O=C1/C(=C/Nc2nc3ccccc3s2)[C@@H](Nc2nc3ccccc3s2)Oc2ccc(Cl)cc21 16545373 XCTDFEVWNMPHFJ-QKWZMAAQSA-N 490.997 6.569 30 40 JKEB CCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C1=O 20190150 IFMKCBLUUZJEOE-LWUKKCIESA-N 498.582 6.039 30 40 JKEB O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)Nc1ccccc1 21722569 DDFPUMOGVBNKPC-HHHXNRCGSA-N 455.514 5.205 30 40 JKEB COc1ccc(COc2ccc3c(c2C)O/C(=C\c2cn(C)c4ccc(OC)cc24)C3=O)cc1 28182489 IEOKURGILLLIKD-ZMFRSBBQSA-N 455.510 5.699 30 40 JKEB CCc1ccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)Nc3ccc(C)cc3)CCCC4)c2C)cc1 59302252 PXLMKBLJLUUZKH-BIZUNTBRSA-N 495.692 7.908 30 40 JKEB CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCc1ccccc1 59433770 HJPGHNJLNAXGKL-RWPZCVJISA-N 459.571 5.197 30 40 JKEB C=CCCCCCCCCc1n[nH]c(SCCCCCCCCCCCCCCCC)n1 97951071 NHAOMLJVGNBQCP-UHFFFAOYSA-N 463.820 9.837 30 40 JKEB CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)C[C@@H](c2ccccc2)CC1=O 100148058 QWBJVWAYXKNKIR-GOSISDBHSA-N 470.491 5.497 30 40 JKEB CC(C)[C@H]1NC(=O)O[C@H]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100251426 KIONFYCZIQVYKJ-NKWVEPMBSA-N 475.245 5.638 30 40 JKEB Cc1nn(-c2ncc(-c3ccc(Cl)cc3)s2)c(O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N 100553773 FPGNZUBEOPRKFS-NRFANRHFSA-N 480.380 6.112 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102505136 AZKXKTNNOBSCNT-SBXHHDGASA-N 468.578 6.354 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1 102735134 DKJWEOUGMBVONB-IIHDFJPDSA-N 457.526 5.348 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1 102930649 PTEYJNTZDBELLY-MOBKVPTQSA-N 492.503 5.600 30 40 JKEB C=CCSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 225448564 YRMAXUOXFISHFY-UHFFFAOYSA-N 464.660 5.523 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@@H]12 253534710 DULLEXJVWYWBKQ-NKDKLJNCSA-N 498.748 7.660 30 40 JKEB biogenic,in-vitro O=C1/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1C1CCCCC1 408850579 OJWIPNTWCXPDHC-ULVCWHGLSA-N 462.018 7.067 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)S2)c(C)c1 408854574 IQNCSVQGDWUXHS-JJFYIABZSA-N 479.989 5.954 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Cl)cc3Cl)C(=O)N2CCc2ccccc2)cc1 408912259 MQJKXSMIUMJYSL-GFVVYQSLSA-N 467.421 7.149 30 40 JKEB N#CCOc1ccc(Br)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408913782 NKXPLYVEXBXLGS-DICXZTSXSA-N 494.414 6.295 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cc(OC)ccc3OC)S/C2=N/c2ccccc2)cc1 408917427 UGPMOOZKCSCBHG-AGGBOBLOSA-N 460.555 5.517 30 40 JKEB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3C#N)C2=O)c1 408931919 SCEFQGMDQBOVBM-OYKKKHCWSA-N 483.549 5.121 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408940708 OOQVQVXSNQMAEG-OSWAVSARSA-N 456.589 7.982 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(OC)cc3)C(=O)N2Cc2ccco2)cc1 408950123 DOEXCEOTEYJYBM-NARSBJQYSA-N 485.565 5.892 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCc1ccccc1F 409013649 CHMCQFTYJFDDFE-SITPEIFSSA-N 455.551 5.977 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)CC)c(Cl)c2)SC1=Nc1ccccc1 409019695 KFKRJBFPWLYVML-RAVVDBFUSA-N 459.011 6.158 30 40 JKEB COc1ccccc1NC(=O)COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 409020420 PBTAHVWHCADXJF-ZTKZIYFRSA-N 451.526 5.885 30 40 JKEB Cc1ccc(COc2c(Cl)cc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2Cl)cc1 409053921 DPWYZRGJCMDWDB-UHFFFAOYSA-N 482.407 6.582 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 409086223 UUMXNBZMUGPZGU-ZHZULCJRSA-N 485.989 5.267 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(OCC)cc4)c3C)S2)cc1 409189693 NELSXCNQLILXAT-JLPGSUDCSA-N 461.587 5.783 30 40 JKEB CCOC(=O)COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OC 409201378 MIONRCDSRIZHAQ-HDFIIFABSA-N 454.592 5.472 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409278826 FNKQJNSDMDJVJV-UHFFFAOYSA-N 469.497 5.108 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)ccc1OCc1ccccc1 409280293 KADVLBOEFWFQCK-UHFFFAOYSA-N 471.988 6.559 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)O)cc1 409324762 VJONGXOZXXVSAN-OAHLLOKOSA-N 493.361 5.044 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1cc2ccccc2o1 409357918 KOVXJNKAZWSZMA-UHFFFAOYSA-N 476.558 5.175 30 40 JKEB CCOc1cc(N(C)C)ccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531238746 UJFACQOBDRAVAH-CAUYNWHBSA-N 471.399 5.019 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCc2ccccc2F)cc1 1531244913 HGZLDNNTQQLSOQ-RWPZCVJISA-N 494.364 5.712 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)CC)c(OC)c1 1531303338 CDSUJJLXHBEXCK-WBILBPDKSA-N 486.410 5.570 30 40 JKEB C[C@@H](Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)C(=O)O 1531383772 PPPFHGGKJONKQQ-HWDKICEFSA-N 482.323 5.104 30 40 JKEB N#Cc1ccccc1COc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384008 BFSAPBJPMUSDRB-KCSSXMTESA-N 490.950 6.050 30 40 JKEB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 1534691077 QHAZXVICUVSENL-TVCLCGQQSA-N 486.693 5.211 30 40 JKEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1ccc(Cl)cc1Cl 662267 BJSHYSPHWNIJTQ-UHFFFAOYSA-N 472.353 5.064 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1 1461737 KHDYTXGGMSRYBU-UHFFFAOYSA-N 461.533 5.504 30 40 JKEB CC(C)(C)c1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(C(C)(C)C)c1O 1752940 YAVNOHQURNKDQF-UXHLAJHPSA-N 453.586 6.246 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@@H]1C)C2=O 2133173 KCFYVKPBFAIXGS-OOHHOYHOSA-N 470.477 5.247 30 40 JKEB biogenic Cc1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1C 2754493 HVRMDYXMINIAIJ-SFHVURJKSA-N 462.615 6.812 30 40 JKEB CCOC(=O)c1sc(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)c(C#N)c1C 2792266 PIVPBLIGAUCEDH-UHFFFAOYSA-N 489.347 5.292 30 40 JKEB COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1 3667008 GEQMSRUPDFAQBP-WYMPLXKRSA-N 494.554 5.400 30 40 JKEB CC[N+]1(CC)c2cc(/N=C/c3ccccc3)c(/C=C/c3ccccc3)cc2C[C@H]1c1ccccc1 4265636 KHSXQEAEQZIREY-AJAMHJFXSA-N 457.641 8.252 30 40 JKEB O=C(CSc1nc2ccc(/N=C\c3ccc(-c4ccc(Cl)cc4)o3)cc2s1)N1CCOCC1 8442632 VZKSOSGWJPQJGK-WGARJPEWSA-N 498.029 5.911 30 40 JKEB COC(=O)C1=C(SCc2ccc(F)cc2)SC(=C2C(=O)CC(c3ccccc3)CC2=O)S1 8453547 MYDFPSSPXBAJRT-UHFFFAOYSA-N 486.611 5.808 30 40 JKEB CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C)cc2Br)nc1-c1ccccc1 8748320 NXCYHOZNSXZKSN-UHFFFAOYSA-N 480.387 5.625 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 8837009 HNJYOQBVIHECQM-JOCHJYFZSA-N 456.523 5.396 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC 8915238 ZAZDQPBWXJKZFK-VWLOTQADSA-N 471.509 5.403 30 40 JKEB Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 9250114 SEAKWQOFJJIRHY-UHFFFAOYSA-N 490.654 5.802 30 40 JKEB CN(/N=C/c1sc2ccccc2c1OC(=O)c1cccc(Br)c1)c1ccccc1 9348930 ZDRGAWWHPHBHBX-MFKUBSTISA-N 465.372 6.353 30 40 JKEB CCCCCCOc1ccccc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 11992774 TZDUXMNLOFUQRU-BUVRLJJBSA-N 458.425 6.978 30 40 JKEB C=CCn1c(SC[C@@H](O)COc2ccc(CC#N)cc2)nnc1-c1ccc(C(C)(C)C)cc1 12872566 UQVSVDRZEAJJAR-QFIPXVFZSA-N 462.619 5.027 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1 13304986 CXWLQMNZOKULBE-XCZPVHLTSA-N 489.571 6.256 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3c(O)ccc4ccccc34)nc2-c2ccc(Cl)cc2)cc1 15133713 VSZBKJFQQPLBTE-RWPZCVJISA-N 485.952 7.648 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CC=C)cc1 16741369 PGNBISKSBTYAAO-QFIPXVFZSA-N 453.922 5.068 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc2c(c1)OCO2 17299696 WVVAPNUXIQRNNE-UKWGHVSLSA-N 486.380 6.021 30 40 JKEB C/C(O)=N/S(=O)(=O)c1ccc(/N=c2\ssc3c2-c2ccc(C)cc2NC3(C)C)cc1 17860274 GAPDTQWGOZDMDT-XDOYNYLZSA-N 459.618 5.343 30 40 JKEB C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 18201284 NAHBSVPKASJOKT-UHFFFAOYSA-N 491.444 5.686 30 40 JKEB CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 20647974 PDKUJSCTWHKGKM-QRVIBDJDSA-N 471.981 5.931 30 40 JKEB O=C(Oc1ccccc1/C=N/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1 59483122 PPFGKUCNOWQFHG-ZCTHSVRISA-N 477.951 7.163 30 40 JKEB CCN(CC)c1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 59484859 NCPVXRSBZOPRGE-DSTPSKMHSA-N 455.627 6.206 30 40 JKEB O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2Cl)CC1 67207142 RCACAZFMCXJVRY-LGJNPRDNSA-N 478.763 5.658 30 40 JKEB FC(F)(F)c1cccc(N2C(=S)C3(CCCCC3)[C@H](N3CCOCC3)/C2=N\C2CCCCC2)c1 71405906 MSLMDPGBPIDJJL-CUKBVIGYSA-N 493.639 6.235 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 96336840 MBCDPKXWFKCZDU-QHCPKHFHSA-N 450.966 5.591 30 40 JKEB Cc1ccc2[nH]cc(CCN3C(=O)[C@H](CC(=O)Nc4ccccc4)S/C3=N/c3ccccc3)c2c1 101379619 JGUPOTZYXQBUCX-SXTXFEDFSA-N 482.609 5.679 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)c(Cl)c1 107946271 WDKPYQBYMIMCJL-UHFFFAOYSA-N 463.390 5.002 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(C)c2C)c1 408656000 FAXGIRXEHSDTHX-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408691818 RUMNZMVPRZSTMY-KPKJPENVSA-N 482.330 6.149 30 40 JKEB Cc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1[N+](=O)[O-] 408740062 ICTVEBSZDNCGSP-NJZRLIGZSA-N 457.533 7.779 30 40 JKEB O=C1NC(=Nc2cccc([N+](=O)[O-])c2)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408811778 AMOJUUNPQGABCF-FMCGGJTJSA-N 488.956 6.143 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cccc4ccccc34)NC2=O)c2ccccc21 408815879 VMXQGQIQJLXCIY-IWIPYMOSSA-N 469.566 5.558 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 408860041 RBHCHVRPMKDTJP-ZDLGFXPLSA-N 479.772 6.807 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)N2C2CCCCC2)cc1 408909033 BORBIHGTJZECQN-FUQOYWQNSA-N 487.581 7.100 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C(=O)N1CC 408930383 WGZFYGMDUJIQLY-ATAQLJSPSA-N 459.409 5.649 30 40 JKEB Fc1ccccc1Cn1c(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc2ccccc21 408939374 RYUHWKFGQMITOX-KTKGMHBTSA-N 497.617 8.406 30 40 JKEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1cn(Cc2ccc(Br)cc2)c2ccccc12 408979578 MYOLOTKNDJZIBD-UHFFFAOYSA-N 479.381 6.635 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)C1=O 409049617 XIGWNRMNNDNMLJ-LICLKQGHSA-N 497.197 6.004 30 40 JKEB C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(OCc2ccccc2Cl)cc1 409052009 HOHZQRFMPUCHBM-JVWAILMASA-N 478.961 6.787 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc4c(c3)OCO4)c2C(=O)NCc2ccco2)C1 409080611 LXSFUWFRMQNGCE-SMGOABHVSA-N 464.587 5.901 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409089322 IMECMEICSXGDFK-JXBYXGIRSA-N 472.654 7.467 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409113188 HATYRAOQWGMFPV-UHFFFAOYSA-N 465.615 6.119 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409172535 KHHZQFSLYXKICJ-FSJBWODESA-N 495.387 6.681 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1Cl 409215453 ZCTJWAHTHVRYSN-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccncc1 409215963 CNEUZCWEKGXYSU-FPBZBRPHSA-N 459.615 6.504 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)S1 409242268 QFXQPVOHWSRYHW-LPYMAVHISA-N 495.963 5.697 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(C)(C)C 409297770 MJAJNKMZSQUTAB-UHFFFAOYSA-N 461.606 6.150 30 40 JKEB C[C@@H](Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409298496 OHBCJWYMXLRRKJ-OAHLLOKOSA-N 487.899 5.197 30 40 JKEB COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409304393 JYLAIYWPNXGFFG-UHFFFAOYSA-N 493.199 5.110 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cn(C(C)=O)c4ccccc34)cc12 409306011 OCDPQMHATNAEKK-UHFFFAOYSA-N 476.492 5.315 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccc1Cl 409308274 WTBRYZYDXKEHQW-UHFFFAOYSA-N 492.966 6.753 30 40 JKEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 409319685 KFQNTQHKPHUXFU-UHFFFAOYSA-N 484.394 5.130 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409342454 GHIMWDPPWOPRSC-ZDUSSCGKSA-N 481.836 6.208 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1 1531256678 TWDNZSUZEFDGAW-YZSQISJMSA-N 467.411 5.374 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1 709654 YMAJUKANSKHNKD-UHFFFAOYSA-N 496.539 6.493 30 40 JKEB O=C(Nc1cccc(Cl)c1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 843568 XTXAJMHFJUMVOZ-XOFWUJAUSA-N 493.972 5.229 30 40 JKEB CCOc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccccc1 950980 KBBYGJXTFIFGSB-NDEPHWFRSA-N 492.579 5.945 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2ccc(C)c(C)c2)cc1C 2085679 KSTXEOSFOFNOMR-BKJYUTSDSA-N 496.607 8.128 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(CCCC)cc2)c2nc3ccccc3nc12 2371184 FUUMILZZAUXOCJ-UHFFFAOYSA-N 458.606 6.626 30 40 JKEB CCCCCCCCCCc1cc(-c2cccs2)sc1-c1ccc(Br)s1 2525500 LHZNRGNRMWICSY-UHFFFAOYSA-N 467.563 9.651 30 40 JKEB Clc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(Cl)c(Cl)c4)cc3)cc2)cc1Cl 3113845 KFYGINPWZKAPCX-IHXWQEJPSA-N 498.240 9.468 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C(C)C)cc2)cc1 5920061 YADCAHVGBNIIRI-AREMUKBSSA-N 499.563 5.778 30 40 JKEB CN(C)c1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)cc1 6135771 OYQWKACBLPQYKX-XNTDXEJSSA-N 473.370 5.920 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccccc3Cl)c2C#N)cc1OC 6162820 DURDAGAHZFBCQJ-UHFFFAOYSA-N 472.997 7.250 30 40 JKEB COc1cc(C#N)ccc1O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 8726814 XYGZKBIZGAMMPX-NRFANRHFSA-N 460.839 5.998 30 40 JKEB CO[C@]1(/C(C)=N/O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 8789897 GXDRQKRSEWVQDF-OBHJWFNDSA-N 481.633 5.381 30 40 JKEB biogenic Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(Br)cc3F)cc2)cc1 12531776 ABYZIDQQDIKHIC-NTUHNPAUSA-N 474.351 5.594 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c([nH]n(-c3ccccc3)c1=O)N2 14608275 LJYVLXKJJULRCW-YADARESESA-N 478.508 5.032 30 40 JKEB COc1cc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1OCc1ccc(F)cc1 16348746 BZQJZGNTEZDYLP-KBVAKVRCSA-N 482.580 7.749 30 40 JKEB OC(C/C(=N\Nc1ccccc1)c1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F 17000281 QAVCFWCWMFFPOM-VULFUBBASA-N 455.196 5.511 30 40 JKEB C=C(C)COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 19911127 UIVBQLCGLCOZRK-SANMLTNESA-N 476.617 5.260 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)sc2c1CCCC2 59427137 CUJPNXZOHVAKMQ-QFEZKATASA-N 451.548 5.870 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2ccccc2C(=O)O)o1 59566805 YZYSCWWNJBBYFW-YVLHZVERSA-N 459.310 5.843 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N/c1ccc(C(=O)O)cc1 100927327 GRAISGREAJESHG-ZQQCWGMFSA-N 478.957 5.851 30 40 JKEB C=CCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 101314080 GFVPDXRRTFQCOZ-MOBKVPTQSA-N 488.590 5.857 30 40 JKEB COc1cccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c1 101932086 TVFYCBOVPFIEHU-NFFVHWSESA-N 453.527 5.038 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 102525014 KTRHHGCCCJJKQN-JBCNATCCSA-N 462.477 5.509 30 40 JKEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102650387 JTPZCYABQWLUPO-XCSSDTEYSA-N 469.537 5.031 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)c1 102725618 GEZVQAUBYYYLCQ-UVDRRRQGSA-N 484.577 5.856 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 102804511 QCLCYJNMPUBIAL-IUKMQXEJSA-N 456.542 5.226 30 40 JKEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(OC(F)F)cc1 102961990 YDKBAKAWDNDQDW-KTFPNLIUSA-N 491.560 5.446 30 40 JKEB CCN1C(=O)/C(=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2cc(Br)ccc21 103601841 KRTVMYNQXHVFRV-XQUWXSQBSA-N 470.436 6.021 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc2c1OCO2 118913502 OEXWBCUJBIXUNV-JFHPMUNMSA-N 452.591 5.390 30 40 JKEB CO[C@]1(/C(C)=N/O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118921047 GXDRQKRSEWVQDF-LIIDKRSJSA-N 481.633 5.381 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223603509 GNGCLTLMYWIZBO-KWTNVIGGSA-N 475.702 7.510 30 40 JKEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 408678058 DVHQJQYBQNIAMW-UHFFFAOYSA-N 477.369 5.611 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)S2)cc1Cl 408738585 MFTBMNVUXVFCPR-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB N#Cc1ccccc1CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1 408750409 MLHOCELKGUJXIQ-UHFFFAOYSA-N 472.507 5.169 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S1 408784577 VCWQWLSXJDLSTO-FBHDLOMBSA-N 466.950 5.856 30 40 JKEB CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N/Nc2ccc3ccccc3n2)c1Cl 408818689 QCNANDIYBIBNEK-LGJNPRDNSA-N 469.328 6.501 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1OC 408935840 OENJWDMRIGVSPX-JLUJHZLUSA-N 470.591 5.132 30 40 JKEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1cccc(F)c1 408952756 MMRAAFCYUVGAJK-AQINLTQESA-N 460.122 5.178 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)SC1=Nc1ccc(Cl)cc1 408967677 ROQHNBXJDOGSPE-WPRPLIHDSA-N 492.088 7.669 30 40 JKEB Cc1c(Cl)cccc1-c1ccc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)o1 408976929 UZXOJOAPHXERLY-WBSLIQCRSA-N 450.741 6.930 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(Sc4cccc5cccnc45)o3)S2)c1 408991168 NCEKAWZLPOWGCH-STZFKDTASA-N 457.580 6.487 30 40 JKEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 409021843 BKHHBQLHDGTUSR-WJRZFDRGSA-N 470.598 5.929 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)o1 409057951 XBOVAODKWVBZLT-PEOCZFDFSA-N 463.471 5.095 30 40 JKEB CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409075174 PGKYUUNWKHWNDN-LSFURLLWSA-N 462.222 5.229 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1 409133293 PXPYJSONURUPNS-UHFFFAOYSA-N 489.531 5.482 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CC(C)C)C3=O)o2)c1 409152695 GCBWGHMNZHNZQM-KVFPXDIISA-N 474.582 6.383 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)c(C)c1 409212644 RFHSSIXXWJXENC-IPBVOBEMSA-N 483.273 8.080 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409219923 RRNKXHQFYZERQS-DHRITJCHSA-N 453.882 5.333 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(N2CCCCCC2)o1 409283447 RIHWXEOSVHCPEW-UHFFFAOYSA-N 480.490 5.938 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1O 409283827 QICNPSHUAOEHFE-UHFFFAOYSA-N 470.367 5.193 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2C)c1 409284966 VBJMYDJEHFXBGN-UHFFFAOYSA-N 491.433 6.189 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(Cl)cc2)c1C 409322318 JVQLBWUXABBAHA-UHFFFAOYSA-N 497.824 6.055 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409344430 JHDWSFWKBDNGJR-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(N2CCCC2)c(F)c1 1531219124 KBHHYDMPLVODHS-WGARJPEWSA-N 471.374 5.078 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1OCc1ccc2c(c1)OCO2 1531384680 KHGZHXDIRPOPHC-OCSSWDANSA-N 475.504 5.253 30 40 JKEB CCC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cc(F)cc32)[C@H](C)CC12CCCC2 1548338369 SCNMPKPAUXVEDI-HOLBHBGLSA-N 492.591 5.053 30 40 JKEB CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(OC(C)C)cc4)nc4ccccc34)c2C#N)C1 2108188 RIYAIPVZCINAMF-LJQANCHMSA-N 495.648 7.389 30 40 JKEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 2121629 MZBVEIDYCNWRKM-ZNFHMHKKSA-N 477.645 6.436 30 40 JKEB biogenic CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@@]2(NC(=O)c1cccc(Cl)c1)C(F)(F)F 2233973 ZNIKTPBGDWGOKY-HSZRJFAPSA-N 482.930 5.189 30 40 JKEB CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12 2255238 ZUOABAGEWFWDCF-RWPZCVJISA-N 493.409 5.122 30 40 JKEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)c1 2265224 OWNVGVDPTADYLL-CCVNUDIWSA-N 454.921 5.263 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1 2405217 VLWYXOLEPIQQCO-UHFFFAOYSA-N 453.590 6.179 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccccc1Br 6073571 VVFMKAFRMNJRBI-UHFFFAOYSA-N 498.233 5.931 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2 8451133 MJCPZVHELWEJOJ-UHFFFAOYSA-N 498.658 6.501 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 8744083 AFGCDSNVWBJVJI-NRFANRHFSA-N 488.521 5.021 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)ccc1OCc1ccc(Cl)cc1 8820901 PGAAIRPLMLALAE-IWIPYMOSSA-N 479.001 6.518 30 40 JKEB COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 9264405 YPKHCSOWYPCLQL-WRHNGFHOSA-N 495.535 6.487 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424878 CIBNJOCWQWLFJP-WINIVTDRSA-N 483.564 5.230 30 40 JKEB CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 12628473 MZRFXPHVZPMTEA-SIKLNZKXSA-N 466.990 5.283 30 40 JKEB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)C1 12659665 ISQCBGVEVCBXNN-QFIPXVFZSA-N 485.609 5.181 30 40 JKEB O=C1N/C(=N\N=C\c2ccc(-c3ccccc3Cl)o2)S[C@@H]1Cc1ccc(SC(F)F)cc1 13305931 QJXIHCOLBVNDBJ-MTYDYXEWSA-N 491.972 6.079 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(Cl)c1C 13879700 GVZCUUBMUASWMT-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 14010279 WPRWUMBDNRMUGD-XKZIYDEJSA-N 495.944 5.727 30 40 JKEB Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2C)cc1 14082211 LVOQOHSTZGDETK-KRWDZBQOSA-N 479.675 5.606 30 40 JKEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccccc1CC 14395481 YIMFBDYOGYBGTD-UHFFFAOYSA-N 487.423 5.099 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc2ccccc2o1 15018930 NWLFFZGNYOEYSD-UHFFFAOYSA-N 463.588 5.254 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1O 16194967 CAYQTVLADKAHPL-OAHLVZFQSA-N 479.317 5.563 30 40 JKEB O=C(Nc1ccc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Br)c1ccccc1 16476812 GGWFWJWBAGPXKM-CVKSISIWSA-N 490.313 6.620 30 40 JKEB COc1ccccc1/C=C(/C(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1)c1ccccc1 21680294 ZUIYLQOALUSUHZ-APWMPYESSA-N 454.526 5.114 30 40 JKEB CCCC1=C(C(=O)OCC)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 36037469 GMVYUDPNCWMCIV-NDXORKPFSA-N 499.654 5.304 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 59514585 XABJPCHBVQTYLJ-UDWIEESQSA-N 462.443 5.187 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 102510118 AMUVNIULBROZQC-MOBKVPTQSA-N 490.968 5.893 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(O)cc3)cc2)c1 102721228 HRKHVFLIMZPJJC-UUALVTFQSA-N 495.531 5.495 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 102929191 NPNKJQSUSQIDQV-SBXHHDGASA-N 477.944 5.591 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 102931906 XFNUQMOXKWBZJW-NHFXJNLRSA-N 468.962 5.438 30 40 JKEB O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1cc(Cl)cc(Cl)c1 408575391 KVXFKGUODMBMJL-UHFFFAOYSA-N 452.293 5.474 30 40 JKEB Cc1c(/C=C2\SC(=Nc3ccccc3F)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1 408865851 CHRIOLUPWRUIDN-OYKKKHCWSA-N 475.976 6.682 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCc1cccc(Cl)c1 408897031 PVZKDPPVAZMZQD-IWIPYMOSSA-N 495.000 6.218 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCC(C)C)c(OC)c2)S/C1=N\c1ccc(C)cc1 408912391 NIZPTWKXBIMHMT-BHECTXTCSA-N 452.620 6.441 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccc(C)cc1 408912599 OCDRCJABBBYANQ-VPMIOVBKSA-N 489.435 6.177 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OC)c(Cl)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408930022 QYTHMSBEVMEFAH-SGXAETBLSA-N 456.011 5.963 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1ccc(OCc2cccc3ccccc23)cc1 408968025 YSOXZJSSROKJHI-PCLIKHOPSA-N 454.526 6.450 30 40 JKEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 409021842 BKHHBQLHDGTUSR-MGZHSMRGSA-N 470.598 5.929 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c1)C1=C(CCCC1=O)O2 409038716 ATSQKADIIXPWKG-UHFFFAOYSA-N 487.354 6.840 30 40 JKEB CC(C)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409078899 DVSBRHCSXFLMGQ-BXIPXKNPSA-N 458.671 8.025 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S/C1=N/c1ccc(Cl)cc1 409085304 ZCTCAZSVDOJXFF-YNJVHSRFSA-N 480.992 7.072 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)ccc1Br 409100128 UYUZTRAKWSKUMO-KBKYJPHKSA-N 495.299 6.538 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccc(OC(C)C)cc3)c3ccccc23)C1=O 409132084 ONVUBZHWYCVSAQ-JLPGSUDCSA-N 460.555 5.177 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N/c1ccc(C)cc1 409170150 UAFYVYIIRUNCIN-VCICBFQVSA-N 495.442 7.340 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1cccc(Cl)c1 409202435 QOLRROUNQCGETO-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB Cc1cc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)ccc1Br 409211381 NPOFGHYPWWSXHD-CNAFYAFZSA-N 474.468 6.254 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)S1 409237861 KAFGAIXQDJPDLT-AFUMVMLFSA-N 490.003 6.991 30 40 JKEB C=CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409301764 GDQVEJYVTRKWGZ-UHFFFAOYSA-N 490.785 5.221 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C3/C(=O)N(Cc4ccccc4Cl)c4ccccc43)c2C#N)C1 409386084 CQSNOFAEULUURZ-JCFCWHHUSA-N 488.056 7.092 30 40 JKEB COc1ccc(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1Br 3113196 BHRWGRQGGCUBEE-OPEKNORGSA-N 476.157 7.323 30 40 JKEB O=C1N/C(=N\N=C\c2c3ccccc3cc3ccccc23)S[C@@H]1Cc1ccc(SC(F)F)cc1 3167188 AELHEOIDJIUEIE-ZVDFNDOMSA-N 491.588 6.472 30 40 JKEB CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 3231919 CRMKFSMNLJUEPS-SGWCAAJKSA-N 471.582 5.868 30 40 JKEB N#Cc1ccccc1OC(=O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1 3414163 RYSLOKJOVAVKPJ-SANMLTNESA-N 460.533 5.023 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc4ncccc4c3)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089373 PHOMBXLJRPJHFV-HGHKWBERSA-N 494.645 6.452 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3c(C)cccc3C)n2)cc1 6246185 OLIWCWKDZNASKE-JOCHJYFZSA-N 477.633 7.332 30 40 JKEB Cc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(-c2ccccc2Cl)c1C#N 6444151 HQIJYRUOKWULNK-IBGZPJMESA-N 484.024 7.368 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])c(C)c1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N 8780860 YIXUXSCEBVGKPE-OROMBRFGSA-N 488.547 5.804 30 40 JKEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N/c1ccc(C)c(C)c1 8848030 BMQARCXFQCOEHL-YQMJRWHPSA-N 467.635 5.307 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 9264279 QBMMDGUUEKOJJQ-RCRUUEGKSA-N 480.995 7.507 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 9302028 UPHRWBFTZACGTH-FQEVSTJZSA-N 499.350 6.525 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 9312656 OYSCTCXFSMZPQL-SANMLTNESA-N 496.519 5.354 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1F 9425697 VTEVKPLKNQIQAR-JIYROHSKSA-N 496.626 7.615 30 40 JKEB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccncc1 9463485 RTYXOYCORKNLIY-UHFFFAOYSA-N 495.395 5.547 30 40 JKEB O=C1/C(=N\Nc2cc(Cl)ccc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 12376585 WQGJYCJTJKSJKE-QQTULTPQSA-N 454.273 5.121 30 40 JKEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(C(C)(C)C)cc2)n1 12600184 CPKBAZVTPYNXPZ-DEOSSOPVSA-N 469.633 6.086 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=C1/C(=N)N2C(SCc3ccccc3)=NSC2=NC1=O 13750086 AAHFSXXJKPUCQC-XKVLWOBQSA-N 468.991 5.415 30 40 JKEB Cc1sc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C#N)c1C 14271465 GUHIBKODGFHGTP-UHFFFAOYSA-N 450.372 5.930 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C\c4cccc(I)c4)ccc3O)nc2c1 15134332 JVOYHMGWWCXEBV-CFRMEGHHSA-N 468.294 6.118 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200593 DVNWJSJAKRHOGN-XOBRGWDASA-N 485.462 5.110 30 40 JKEB COc1ccc(NC(=O)c2ccc(NC(=O)CNc3cccc(C#Cc4cccs4)c3)cc2)cc1 24984616 GUAOZVXPHIMDJW-UHFFFAOYSA-N 481.577 5.459 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2F)cc1F 26503127 PJRZJRKWASZNDB-DEOSSOPVSA-N 462.496 5.570 30 40 JKEB CC(C)(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1 27018861 MQIIEJJECYGBFE-YZSQISJMSA-N 482.675 5.728 30 40 JKEB CC(=O)O/C(=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O)C(F)(F)F 31628511 NBJBKSDSMJNQOA-FCRGPEDFSA-N 468.512 5.439 30 40 JKEB in-vitro O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 35147501 HTSLOIFFZDKQBN-DEOSSOPVSA-N 485.471 5.036 30 40 JKEB C[C@H](Oc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1)C(=O)O 59247931 CLYCQDPDVRGHKM-WZTRRDDPSA-N 472.566 5.211 30 40 JKEB COc1cc(/C=N/c2ccc(O)cc2)cc(Br)c1OCc1cccc2ccccc12 100544997 YIZPVZIAIFUQPD-JFLMPSFJSA-N 462.343 6.646 30 40 JKEB CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 100722097 FMOHMURIFFIQTM-PUCLRWMGSA-N 492.853 9.082 30 40 JKEB CCN1/C(=C2/S/C(=N\c3c(C)n[nH]c3C)N(CCc3ccccc3)C2=O)Sc2ccccc21 102141077 FGNCCSHVBFYWFG-SLJQUXCSSA-N 475.643 5.633 30 40 JKEB CCN1/C(=C2/S/C(=N\CCc3ccccc3)N(C3CCCCC3)C2=O)Sc2ccccc21 102149132 MCRRLWPEYZAVQK-SCMILFJUSA-N 463.672 6.295 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 102874251 ZTKVLCNNBPWNMW-MRJHHRETSA-N 478.932 6.024 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102931580 KVTOQCYVRDYYEY-MRJHHRETSA-N 478.476 5.209 30 40 JKEB Clc1c(Cl)c(/C=N\N=C/c2ccco2)c(Cl)c(Cl)c1/C=N\N=C/c1ccco1 104098855 WKTXZKFKUSWSFE-GYFHWGKNSA-N 456.116 6.392 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)NC1c2ccccc2Oc2ccccc21 104344094 VAETXMYJPBLRKK-UHFFFAOYSA-N 463.706 9.259 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 107595354 VVHFAKMRBPQYNU-VYYCAZPPSA-N 473.356 5.960 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(CC)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 208315611 GSEIPDGBZCXGEF-VKDJSYMHSA-N 461.675 7.121 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C#Cc2ccccc2)OC(C)=O)C1 253612292 GUVMUMWXSXVALS-ZUOYFUPZSA-N 476.657 6.314 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OCC)c1OCc1ccc(Cl)cc1 408596024 YSDVXLSPYWWJMR-OCSSWDANSA-N 460.961 6.469 30 40 JKEB CCn1c(N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)nc2ccccc21 408692029 BSPWESQWIXEEOM-AFUMVMLFSA-N 494.349 5.752 30 40 JKEB Cc1c(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cccc1C(=O)O 408780112 SKUGIUQQVDOFND-FSJBWODESA-N 458.299 5.456 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccccc1 408908282 RESYISYHDXMXNN-AJGXWLHTSA-N 458.583 6.288 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OC 408919727 BTLGEWAXLJGGIA-UHFFFAOYSA-N 465.634 6.190 30 40 JKEB CCCCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 408969329 LXBGCJWNRAHOLZ-ZTKZIYFRSA-N 460.643 7.589 30 40 JKEB Cc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)c(C)c1 408975545 MSPKFAKEKQWJJN-WYHRAMJMSA-N 482.583 6.257 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(F)c3)o2)SC(=Nc2ccccc2)N1CCc1ccccc1 409019585 JWLRFCVLCDORMF-KCZILUFYSA-N 468.553 6.932 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1Cl 409215693 DQJKONUPBMYGSQ-IPPBACCNSA-N 454.784 8.438 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2cccc(F)c2)c(C)c1 409216901 MERYXNGKVDVMHG-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB C=CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1Cl 409311655 GWYRKYORCSPKTO-UHFFFAOYSA-N 474.786 5.602 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc2ccccc2c1 409318063 URONMZCATPMNSP-GOSISDBHSA-N 499.412 6.499 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(Cl)cc1 409404600 QEJPDKIFDJYRHK-UHFFFAOYSA-N 495.966 6.187 30 40 JKEB C=C[C@@H]1C[N@@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 575447810 KHTGOHDIOFYLDP-RXCZGZHDSA-N 483.554 5.907 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Br)cc1 1531244755 CAGZDLAFOCGICQ-VTGBELTLSA-N 463.173 5.317 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384081 DLVRCVLRCHOYIU-WJGWSCHNSA-N 476.920 5.685 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1 648344 VRSQPJPADYNZPN-CTFOTTMXSA-N 489.612 5.716 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccccc1 949832 AYXRGEDBFLTKHB-UHFFFAOYSA-N 465.579 5.048 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(C)C)[C@H]3c2cccc(OC)c2)cc1 1102625 SOPSKBAREVMQFC-CHJDUVSTSA-N 496.607 6.260 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414768 FBPGSNCPHAKBMJ-RUZDIDTESA-N 470.956 5.951 30 40 JKEB O[C@](C#CC#C[C@@](O)(c1ccccc1)c1ccccc1Cl)(c1ccccc1)c1ccccc1Cl 2168697 CJETXAUUVYDHTN-LOYHVIPDSA-N 483.394 6.172 30 40 JKEB COc1cc(C(=O)OCC(=O)Nc2cccc(C#N)c2)ccc1OCc1ccc(Cl)cc1Cl 3332280 JUSGLIRLCYXESU-UHFFFAOYSA-N 485.323 5.248 30 40 JKEB CC[C@](C#N)(c1ccccc1)c1ccc(/[N+]([O-])=N/c2ccc([C@@](C#N)(CC)c3ccccc3)cc2)cc1 4287929 HROQGZDWKDTDTB-JBGRQIPGSA-N 484.603 8.052 30 40 JKEB CC(C)=CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)C=C(O)[C@]3(CC=C(C)C)C/C=C(\C)CO 5479293 SGUDGTARBCYZOQ-SYXOMWOLSA-N 476.613 6.629 30 40 JKEB COc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)cc1NC(C)=O 8400112 PWFGMRLPVJIPAH-PLFABGOGSA-N 474.560 6.992 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCC(=O)OC2CCCCC2)c1C#N 8446056 NZDBAMBGLFLZQQ-UHFFFAOYSA-N 472.610 6.572 30 40 JKEB COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CNCCc3c[nH]c4ccccc34)c3ccccc23)cc1 8770122 QNSOXICMTHZKLD-VXIGYJSRSA-N 493.607 5.221 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCCCOc2cc(C)ccc2C(C)C)SC1=S 8916052 HPTVAIQEHMIGDL-ULJHMMPZSA-N 497.682 6.362 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 8973675 MGPDVUWMTWERCV-QFIPXVFZSA-N 490.968 6.050 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8973801 AGYJSHCWZJGFCC-NRFANRHFSA-N 478.501 5.600 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C)cc3)sc2c1 9068440 BGIWQXGEKSSSSS-HSZRJFAPSA-N 488.540 5.925 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Cl 9311728 IENIWZZJMFQMTK-JDAJCMJVSA-N 455.794 6.716 30 40 JKEB Cc1c(C#N)c(NC(=O)COc2ccc(Br)cc2Cl)n(Cc2ccco2)c1C 9548713 USTRTQFVJCKJHY-UHFFFAOYSA-N 462.731 5.051 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 12362239 AOTRTQCPGKMPBM-SWOYFSSUSA-N 472.803 6.414 30 40 JKEB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CCCCC1)C(=O)N(CCC#N)c1ccccc1 12549949 KGDPEGKSGXBQKK-LJQANCHMSA-N 477.609 6.017 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=N/N(Cc3ccccc3)c3ccccc3)cc2OC)cc1 12570591 HHYYSHNYJALYNP-AJBULDERSA-N 480.564 6.102 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14133321 INJRXPZJNMJOKO-UHFFFAOYSA-N 477.615 5.206 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc(Cl)ccc3O)C(=O)N2c2ccc(C)c(C)c2)cc1C 15018437 XXMMJLAYVRWPAQ-VRANQKIWSA-N 463.002 7.088 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1Cl)CCN(Cc1ccccc1)C2 16479896 AYQRTBHBKITBRR-UHFFFAOYSA-N 483.424 5.549 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1c(O)nc(SCc3ccccc3Cl)nc1N2 17177751 YXXHYSGDHMEANE-IBGZPJMESA-N 467.953 5.832 30 40 JKEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)c1 17242507 CZKAMNZALJFKAB-OAQYLSRUSA-N 491.588 5.823 30 40 JKEB COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 19536523 XUSAQWKDPHUCPD-VWLOTQADSA-N 491.584 5.060 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1 19923371 OCVBXWMQPRQHKX-RUZDIDTESA-N 464.606 5.263 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)c(OCC)c1 20633498 VWPBEOPJLIXZQP-AREMUKBSSA-N 475.589 5.878 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)c1 59461275 AVSBIHUGCPYARY-BHGWPJFGSA-N 474.394 7.554 30 40 JKEB CC(C)n1c(/C=C\C(=O)C[C@@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 71615101 IZJOKSSEMQWDSZ-KSAKKHMLSA-N 465.565 6.093 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2c1CCCC2 100477383 VKHWRPLLNALLDP-RHANQZHGSA-N 485.565 6.476 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 102856695 COQMXGVIRIPUEO-MRJHHRETSA-N 494.931 5.724 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@@]21C 118927833 AWNANDKDJSTITK-HGLTXONKSA-N 490.772 9.520 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@@H]3CC[C@@]12C 253609081 VMWUKKYHGOSZRT-QRSBBJJDSA-N 450.795 9.694 30 40 JKEB C[C@@H]1Cc2cc(/C=C3/S/C(=N\c4ccc(Cl)cc4)N(c4ccc(Cl)cc4)C3=O)ccc2O1 408710729 HYRHEZIOPRVNNU-JEFGBFIGSA-N 481.404 7.125 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 408757616 AWDWFEXWCZCYAV-ZDLGFXPLSA-N 459.310 5.843 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)cc1 408763263 MKWGRROVWRMVQC-ODLFYWEKSA-N 454.891 5.198 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl 408795535 MPAHRLXNGAPWQK-ANVDJJBOSA-N 463.342 5.490 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c2ccccc12 408865912 CPFGIEBWXKYVMZ-OAAMCGJHSA-N 470.638 7.421 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S1 408885385 ZAQXSRPGROPXMP-OYKKKHCWSA-N 455.539 5.346 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408946765 ZGBMYBCRGMEUSG-JZUREXBKSA-N 452.985 7.238 30 40 JKEB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccccc1C#N 409018242 SKLPJKJVODBYKE-AWQFTUOYSA-N 487.375 5.353 30 40 JKEB CCOC(=O)c1ccc(COc2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc2OC)cc1 409039958 RTXOWJWCBKGCSA-VPUKRXIYSA-N 496.379 5.165 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 409041887 KNYSPKCCIOSYBA-QMKGHMNDSA-N 482.967 5.459 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCC(C)C 409062663 YOKVSOAPGXFBQK-HDNVYYCLSA-N 454.548 5.052 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1ccc(Cl)cc1Cl 409065943 ODEHHIWEYXKQNN-MZJWZYIUSA-N 471.340 6.968 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccccc2F)cc1 409123656 HZFGHGCQDYAYFY-BKUYFWCQSA-N 466.921 5.458 30 40 JKEB CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1C(C)C 409215272 WNUDJVUQNYCYBL-HZHQRTMQSA-N 463.430 6.662 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc4ccccc34)c2C)S/C1=N/c1ccc(OC)cc1 409225078 JLNPTBYGDSFQEG-AGUGBPJKSA-N 481.621 6.880 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=Nc4ccccc4)N(C[C@@H]4CCCO4)C3=O)cc2)cc1 409227565 PYTNOFYGTCUKBY-OQHQGRHVSA-N 486.662 6.929 30 40 JKEB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)cc1 409253547 ZOFUBSOKZQMWMZ-FSJBWODESA-N 492.362 5.845 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCCC4)cc3)cc12 409285975 PHWJKOHCXMAXGS-UHFFFAOYSA-N 478.552 5.691 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1 409286988 XRUBOJYUIIVOGU-UHFFFAOYSA-N 480.337 5.322 30 40 JKEB C=CCN(C(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 409331992 GBODSWDWQXAHNE-UHFFFAOYSA-N 472.617 7.353 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)S2)cc1 409379593 YCPLFEWHWIDZQK-IWIPYMOSSA-N 471.582 5.521 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1Cl 1531297841 RDGTUCGKEXISIY-ZFILKEQLSA-N 478.774 5.225 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383587 MTNBRSILDNWKQB-JFLMPSFJSA-N 450.325 5.817 30 40 JKEB COc1ccc(/C=C2/Oc3c(ccc4oc(-c5ccc(OC)cc5)c(CC(=O)O)c34)C2=O)cc1 1547139523 RVPGGNWSOGNRJB-LPYMAVHISA-N 456.450 5.360 30 40 JKEB N#Cc1c(/N=C/c2cc(Br)c(O)c(Br)c2O)sc2c1CCCC2 1051294 UQQQQWANXHLYCF-IFRROFPPSA-N 456.159 5.185 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)S2)c1 2248628 WASVIFYXIOYNPK-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F 2349345 QMHOGPDIOFTHDL-QHCPKHFHSA-N 476.882 5.061 30 40 JKEB CC(C)OC(=O)c1c(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)sc2c1CC[C@H](C)C2 2755947 KBHRUBBPVUAPOW-QMMMGPOBSA-N 465.387 5.141 30 40 JKEB CSc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(SC)cc4)cc3)cc2)cc1 2941692 GAYARYFOSPEFBN-CZYCKNNWSA-N 452.648 8.299 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 3114664 WRWUNUXAFSDRBH-YSURURNPSA-N 462.130 7.020 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2Cl)cc1 6195140 ATXHFLFIZNYCIY-QHCPKHFHSA-N 491.927 5.308 30 40 JKEB O=C1C(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)c2ccccc21 6474213 BSEULXCIHISJLV-UHFFFAOYSA-N 496.522 7.182 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C(=O)N=C2S1 8450649 HMQOKTZIRJHNKZ-UGIGCIEISA-N 477.634 6.082 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3nc4nonc4nc3NC3CCCCC3)o2)c1 8732611 HSXGLZXGOVFDLF-FOKLQQMPSA-N 482.888 5.025 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 8838181 IADOPKNRMHBKQE-QHCPKHFHSA-N 488.540 5.844 30 40 JKEB CC1(C)CC(=O)C=C(NC[C@@H]2c3ccccc3CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)C1 8846512 MKBLGROIXKQVFQ-HSZRJFAPSA-N 472.416 5.987 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 9174712 HXDYHADHSYFBPH-HXUWFJFHSA-N 492.578 5.466 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1 9804795 IAEHHTVHBGGCQC-JMQGSBJISA-N 482.967 6.734 30 40 JKEB Cc1c(CN2CCCCC2)c(O)c(CN2CCCCC2)c2c1C(=O)/C(=C/c1ccccc1F)O2 11865253 NCNRLVCQPMHCRP-JLPGSUDCSA-N 464.581 5.428 30 40 JKEB C=CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1 12363604 CNLXIBMEFGRUCF-QFIPXVFZSA-N 486.637 6.371 30 40 JKEB CCC/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C)c1ccccc1 12498825 MVADUYYQCUAWOP-YYDJUVGSSA-N 466.563 5.629 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(Oc2ccccc2)cc1 13286334 TZWJNWWCOXZVTL-GZCDXWOBSA-N 487.650 7.253 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 14088305 JUDLWWDABBGHMS-UHFFFAOYSA-N 456.999 5.551 30 40 JKEB CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(OC(C)C)c1 14408055 ZSMXQFOMGUZSRL-JKJYZZJNSA-N 494.591 5.487 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3cccc4ccccc34)NC2=O)c(Br)cc1OCC#N 15931943 OJIHBSPRHMYHNW-MTJSOVHGSA-N 494.370 5.405 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccc(Cl)cc3Cl)c2)SC1=S 15938543 AULHSDPDWNWMCM-GRSHGNNSSA-N 466.411 5.968 30 40 JKEB COc1cc(OC)c(OC)cc1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1C)CCCC2 15946415 DLDUESGEUAYPLQ-RWPZCVJISA-N 478.614 6.272 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(CC)cc2)cc1Cl 16733417 SSXMLGOWFQWQOC-DEOSSOPVSA-N 493.991 5.166 30 40 JKEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(CCCC)CCCC 17146914 MMQVMKLJNDUXAA-AZLWMVJWSA-N 471.726 7.566 30 40 JKEB biogenic Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(C)c(Cl)c3)S2(=O)=O)c1 20132791 IUXJRYRZXHTBGU-OEAKJJBVSA-N 452.963 5.443 30 40 JKEB COc1ccc(CN/N=C/c2ccc(OCc3ccccc3)c(Br)c2)cc1OC 20195738 AVARRACAUMKMAQ-AFUMVMLFSA-N 455.352 5.169 30 40 JKEB Cc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1C 21722629 LVLKIOZXAUEHTR-MUUNZHRXSA-N 469.585 6.152 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1F 26458878 KEIXZPRNPLUGSA-HSZRJFAPSA-N 463.505 5.503 30 40 JKEB CCCCc1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccccc32)cc1 32984296 YNDFYRCIDDPLNA-UHFFFAOYSA-N 461.583 6.078 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)sc2c1CCCC2 59245893 BPXNWSXFDCANJD-LQKURTRISA-N 498.633 7.250 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/Nc4ccccc4)c3C)sc3c2CCCC3)cc1 59302181 LPKSWPNPMOYZAY-UXHLAJHPSA-N 482.653 7.041 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 97945201 KMOMTUCXEAFIJT-UHFFFAOYSA-N 489.443 7.653 30 40 JKEB CCCCC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)=C1C(=O)CC(C)(C)CC1=O 100140291 SGZOPAXCICIJHG-UHFFFAOYSA-N 486.656 6.590 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1 100837423 MVTVCNPIGGBAHB-NMFWXREBSA-N 483.655 6.453 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 102535120 OVJQPPWGTMXNFL-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB CC[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1cccc(Cl)c1C 215718615 XGRWRNJSFGCXHY-SODVTCOWSA-N 458.414 6.957 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OCc2ccc(Br)cc2)c1 408533575 ZCQZLXMNFBAPMU-STZFKDTASA-N 465.372 5.920 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C(\Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408634551 RKSZOLGFXKJCKZ-XKZIYDEJSA-N 488.956 5.794 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c3ccccc32)c1 408737234 APSKNBDZJCUMJX-QFEZKATASA-N 472.013 6.851 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)S2)cc1 408741638 MUHLJLCYCICHDL-JLPGSUDCSA-N 460.555 5.565 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(I)o1 408764674 VCFIDDFDURQKAU-WDZFZDKYSA-N 465.099 5.083 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1 408772246 NDQQHSAQAZNFSF-FHMSYZJOSA-N 456.611 6.156 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3cccc(Br)c3)c2C)ccc1I 408772634 GJKWOCKTULKCGC-FSJBWODESA-N 493.186 6.520 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2C)c1C 408797458 RYYBWAFVTVCMNL-AORAWDAISA-N 459.571 5.643 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)sc2c1CCCC2 408811915 BRVCZDWXQMLOGI-CCVNUDIWSA-N 488.436 7.440 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3cccc(Cl)c3)S2)cc1 408816892 KGRYKFCGIVJTDC-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/c3ccccc3Cl)o2)cc1 408837007 XTMKDZXXCVDJAA-OGLMXYFKSA-N 479.001 6.383 30 40 JKEB C=CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408887826 RMMOLCMZJMMMAQ-UHFFFAOYSA-N 486.656 6.159 30 40 JKEB COc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 408899495 UOSJYNBTDONOGF-UHFFFAOYSA-N 469.625 6.581 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1Cl 408941133 ORLWUDNEFXLKER-ANNWOJBOSA-N 455.001 7.790 30 40 JKEB Cc1ccc(Cn2cc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)c3ccccc32)cc1 408963005 XFQGTHSNEDQVDG-YDZHTSKRSA-N 492.431 7.196 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc(Cl)c1OCc1ccccc1C#N 409035031 OXCOSHHEENRBSH-NHDPSOOVSA-N 487.046 6.047 30 40 JKEB O=C(COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Cl)Nc1ccc(F)cc1 409094902 GMYSCOALWRBAHJ-ORBVJSQLSA-N 466.822 5.356 30 40 JKEB C#CCOc1c(I)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OCC 409202027 NSAUYGHJBKJSEU-YZSQISJMSA-N 497.332 6.245 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409210199 FLQVXBZKUMNSFB-MUFRIFMGSA-N 493.346 8.024 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccccc1 409213872 VZLMNUNJZUVJMX-ZMOGYAJESA-N 450.343 5.829 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409214170 RMJBRECLWWPHDI-WPWMEQJKSA-N 485.452 6.847 30 40 JKEB Cc1ccc(CN2C(=O)N/C(=C/c3c(OCc4ccccc4C#N)ccc4ccccc34)C2=O)cc1 409234289 KIWUMNLNRSVGNJ-JVWAILMASA-N 473.532 5.692 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Oc3ccccc3Cl)cc2)cc1)N1CCOCC1 409236574 SBINXGPWISCVJY-WPWMEQJKSA-N 450.922 5.121 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)o1 409281241 NGZMPJKZHMSMGR-UHFFFAOYSA-N 455.514 5.593 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409298096 NGHIIKFZCVFFAH-UHFFFAOYSA-N 493.188 5.483 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1 409312634 FZFUWHSTKGHOJY-UHFFFAOYSA-N 492.442 6.535 30 40 JKEB C#CCn1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409314656 GSDHBOQYRMDUTG-INIZCTEOSA-N 461.363 5.143 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409352531 ZMTQAFYDTKHWIJ-IBGZPJMESA-N 485.613 5.148 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409355061 BJFUKKHFUVTBQO-DEOSSOPVSA-N 491.661 5.247 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409359474 JQQAMWMSEXVQQG-UHFFFAOYSA-N 473.067 5.899 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(F)cc2F)o1 648755 FUFSUZHHVINLBE-XMMPIXPASA-N 471.500 5.304 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 2759313 VNBAXXXDBVUELI-AREMUKBSSA-N 493.575 5.580 30 40 JKEB Cc1cc(/C=N/N=c2/sc3ccccc3n2C)c(C)n1-c1ccc(I)cc1 3255287 COZNGAMHECFYNB-LVPJLCKRSA-N 486.382 5.187 30 40 JKEB C/C(CCc1oc2ccc(C)cc2c1-c1ccc(C)cc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4293261 ORBJRSKYCIHMFR-OVVQPSECSA-N 472.501 6.954 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc(-c3ccccc3)cc2)Nc2nc(C)cc(C)n2)cc1 6110353 CYYBGHLKAFDUDJ-UHFFFAOYSA-N 471.586 5.338 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 8433209 YYVVBIYFXOXIAY-SANMLTNESA-N 484.596 6.259 30 40 JKEB O=C(C/C=N/OCc1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 8781800 AQIOITHLDYQUKG-KKMKTNMSSA-N 462.760 7.001 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2OC)cc1 8902425 RKQIJZXKOIYLJM-QFIPXVFZSA-N 490.512 5.236 30 40 JKEB S=C(NCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1 9144673 BNWGRJMEBOUQFG-MFKUBSTISA-N 454.393 5.026 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9236715 ABTLJVMEEDERNO-XMMPIXPASA-N 484.577 6.013 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccccc1OCc1ccc(Cl)cc1Cl 9296672 VCFBALKDOFPCIR-CIAFOILYSA-N 455.366 6.464 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccco3)N4)c2C#N)C1 9305247 UQWMDFLVVXNLSS-OMPKRAJASA-N 475.496 5.447 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 9353195 PBDVGTIQKNAYEA-RUZDIDTESA-N 466.493 5.867 30 40 JKEB O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9477097 CYGGMBBHILYDQC-JMIUGGIZSA-N 481.740 6.031 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)n1 9877888 YBBWUBOBCSPRDH-FQEVSTJZSA-N 479.675 6.091 30 40 JKEB C=C(C)C/N=c1\scc(-c2cccc(C(F)(F)F)c2)n1/N=C/c1c(C)[nH]c2ccccc12 12532437 AWOVISBVHJUKCJ-DMBCLBCLSA-N 454.521 6.384 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1N2 12652364 QBNYWBCBRIYEDY-AFJIDDCJSA-N 480.589 6.484 30 40 JKEB C=C(C)C[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=S)Nc1ccc(C(=O)OC)cc1 13688568 AYUMGGIKVZCFFO-XMMPIXPASA-N 464.587 5.981 30 40 JKEB C[C@H](Sc1nc(O)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1)C(=O)Nc1ccccc1Cl 15859793 LOSDZVNNYVGCEX-AWEZNQCLSA-N 466.994 5.791 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)c2C)cc1 18254829 YYHPBSIMTIRLPQ-LFVJCYFKSA-N 462.594 5.971 30 40 JKEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 20111951 MURVJQSDIIPTEC-ZYOIWULOSA-N 479.661 6.721 30 40 JKEB biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 20326926 YJWVZONOVANKRO-AFMDSPMNSA-N 476.617 5.054 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(Cl)cc3)cnn1[C@H]2c1ccc(O)cc1 44859027 KTRMFTPRGWFTGU-QFIPXVFZSA-N 462.937 5.153 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc4ncccc4c3)N(C3CCCCC3)C2=O)Sc2ccccc21 100201826 GWDKEJPTSYIHOS-NPGLLJSBSA-N 486.666 6.932 30 40 JKEB CN(C)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 100252411 AAZMVRVDJDJXQZ-STKMKYKTSA-N 476.023 8.281 30 40 JKEB O=C1/C(=N/Nc2cccc(C(F)(F)F)c2)C(CSc2ccccn2)=NN1c1ccccc1 100408106 KRINPFWFUAGSRK-VFCFBJKWSA-N 455.465 5.063 30 40 JKEB CCN1/C(=C2/S/C(=N\[C@@H](C)c3ccccc3)N(C3CCCCC3)C2=O)Sc2ccccc21 101379315 KZXIURPGZNADFO-IBRFUCELSA-N 463.672 6.813 30 40 JKEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 102863859 ZEIDOMIVMXZGKS-KXDYMIPJSA-N 483.564 5.073 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1C 102980130 FNRAOWJJJZBTDH-TYPSIBJGSA-N 481.927 5.814 30 40 JKEB CCCCCCCCCCCCc1ccc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1 103746089 DKPHBVFVOFUUCW-UHFFFAOYSA-N 470.704 8.960 30 40 JKEB C=CCOc1ccc(NC(=O)C(Cc2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12 225936308 MCQYIAISODJXKF-UHFFFAOYSA-N 483.611 7.572 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408622045 AHIAMNHSEQSUCY-UHFFFAOYSA-N 478.614 5.517 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1 408750519 OHYABFBUVZFCCV-MUXKCCDJSA-N 475.936 6.076 30 40 JKEB CCOc1cc(C)c(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1C(C)C 408852854 WJJVONYAJMEPBZ-GJXPUBSKSA-N 484.665 7.190 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(C2CCCCC2)C1=O 408915436 YKAOMNOBEWQTKN-FHANCIAUSA-N 484.665 7.874 30 40 JKEB Fc1cccc(COc2ccc(Br)cc2/C=N/c2ccc(N3CCOCC3)cc2)c1 408932363 WERQUABQLUTGEN-JVWAILMASA-N 469.354 5.754 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3cccc(OC(=O)c4ccccc4C)c3)n(-c3ccccc3)n2)cc1 408949788 GAPWXICGFRZKAB-RUMWWMSVSA-N 471.560 7.126 30 40 JKEB COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)c2C)c1 408959927 AQOMZLVHNJNNBC-OEAKJJBVSA-N 475.570 5.089 30 40 JKEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1Cl 408989228 SQDVALPLGIELAB-FMCGGJTJSA-N 494.938 5.190 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1O[C@H](C)C(=O)O 409017383 WERJRDBHNDFHIL-OEBRHXMHSA-N 474.538 5.356 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S/C1=N/c1ccc(Cl)cc1 409080617 LYHDKVGVOUQYHK-RVIYGNEXSA-N 481.799 5.831 30 40 JKEB Cc1cc(C)nc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)n1 409149795 RBYWUFOGQUAZOU-NLOAGFHQSA-N 450.633 6.672 30 40 JKEB C=CCc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OCc1ccccc1 409208120 BDFWZHIRBBOEIP-LJTOANMOSA-N 498.692 7.837 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S/C1=N/c1ccc(F)cc1 409250477 MEMIDBKVLMVAJB-VCICBFQVSA-N 477.517 5.937 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409284563 LTLYGBUQEDFCGI-UHFFFAOYSA-N 477.417 6.364 30 40 JKEB CCc1ccccc1-n1c(C)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1C 409286816 ZVAAYGWRWLMYKG-UHFFFAOYSA-N 486.575 6.662 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccn1-c1cccc(C(F)(F)F)c1 409289677 HOQQPNFJMOEJRL-UHFFFAOYSA-N 498.464 6.501 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1 409290636 UVCJTMKPUQXPIF-UHFFFAOYSA-N 492.442 6.490 30 40 JKEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc(C(C)C)cc2)C4=O)cc1O 1081802664 DGTNXYAQZHPCTB-BLTFUYFMSA-N 456.494 5.581 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl 781348 WPVAQSLILCRTAV-SGANQWHYSA-N 485.939 5.031 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 781685 YCVQUWNUZAKVLP-FQRUVTKNSA-N 473.569 5.992 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3OC)n2)cc1 2073164 SQOIRCDTRWPDQB-UHFFFAOYSA-N 495.604 6.425 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(Cl)cc4)NC3=O)c2C)cc1 2189434 BIARFIMAZPSUDV-HMAPJEAMSA-N 479.989 5.816 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc([N+](=O)[O-])cc(Cl)c1Cl 6077184 VQHLXBZIWRVXCX-XMMPIXPASA-N 467.352 7.364 30 40 JKEB N#CC1(C#N)[C@H](c2cccs2)[C@@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@@H]21 8427352 NBXGQRIPRMATFE-PFBJBMPXSA-N 457.558 6.186 30 40 JKEB CCOc1cc(/C=C2\CC/C(=C\c3ccc(OC(C)C)c(OCC)c3)C2=O)ccc1OC(C)C 8444317 VONYJVJPEGMJCS-DFEHQXHXSA-N 464.602 6.888 30 40 JKEB COc1ccc(/C=N/Nc2nc3c(c(=O)n2-c2ccccc2)C2(CCCC2)Cc2ccccc2-3)cc1 9309960 MCHZDPNFBBLHEG-AJBULDERSA-N 476.580 5.722 30 40 JKEB N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1[S@@](=O)CC(=O)c1ccco1 9349618 NGNVRRYGYSFDHN-CHSFJOJWSA-N 462.493 5.023 30 40 JKEB CCOc1ccc(N/C(S)=C(/C(=O)c2ccc(Cl)s2)[n+]2ccc(C(C)(C)C)cc2)cc1 9444887 LRUVEUODNYSCSS-UHFFFAOYSA-O 474.071 6.436 30 40 JKEB O=C1/C(=C/c2c(Cl)cccc2Cl)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 9575266 FSUVBEWJVGZGPZ-JAIQZWGSSA-N 465.285 5.516 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/n3cnc4scc(-c5cccs5)c4c3=O)o2)cc1 9587870 QAPZNECQFRKDPO-RPPGKUMJSA-N 475.551 5.505 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(C(C)C)cc2)cc1 10035280 JALIULDIYICLPU-WZONZLPQSA-N 482.506 5.845 30 40 JKEB COc1ccc(-c2cc(C(=O)N3CCCS/C3=N\c3ccccc3)c3ccccc3n2)cc1OC 12542632 KLTHCTBUOAZKOY-ZIADKAODSA-N 483.593 6.186 30 40 JKEB CC(C)CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(OC(F)F)cc1 12648799 YLWZJWXBQIDTIZ-OPHHNMHWSA-N 481.952 5.558 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccccc1 13653747 HNYPRUZASBJBNC-DKOMQPSQSA-N 469.320 6.293 30 40 JKEB COc1cc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 14361370 KSECDENPAXPDIK-NYBLMFIUSA-N 497.945 5.982 30 40 JKEB N#Cc1c(-c2ccc(-c3ccc(Br)cc3)o2)cc(-c2ccccc2)nc1SCC(N)=O 16492609 UCYYSGFCNHRWLK-UHFFFAOYSA-N 490.382 5.887 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2cc(Cl)ccc2C(=O)O)o1 16577967 RTPJPCFKVPDLOE-MUUNZHRXSA-N 497.978 7.761 30 40 JKEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)cc1 17041227 GAIDHNANKMHJOQ-FQEVSTJZSA-N 474.542 5.256 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)c(OC)c1 22145122 ZQTKZJAFAKBJKW-SONOPUAISA-N 462.549 6.210 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24081136 UTZWQEPLKWTQRQ-SANMLTNESA-N 490.644 5.387 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(O)c1 25181683 WWVVTYXIMJVPTC-SANMLTNESA-N 494.632 5.271 30 40 JKEB COc1cc(NC(=O)c2ccccc2-c2ccccc2C#N)c(OC)cc1NC(=O)c1ccccc1 25726417 VYFYKGMEKDCIPQ-UHFFFAOYSA-N 477.520 5.747 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3cccc(F)c3)c2c1 35164300 GHPKKPWXJBOFJA-MHZLTWQESA-N 484.527 5.066 30 40 JKEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc(-c2ccccc2)nc2ccccc12 35535863 QUMKLAXEIXEITO-UHFFFAOYSA-N 498.608 5.405 30 40 JKEB aggregator COc1cc(Br)cc(/C=N/c2cc(Br)c(O)c(Br)c2)c1O 38182141 VSLBAJROADGBDY-NGYBGAFCSA-N 479.950 5.145 30 40 JKEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2Cl)c1 44859024 MXTGSTVFMGSGED-HSZRJFAPSA-N 460.965 5.755 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccc(Cl)cc1 59193876 GWUZTKIZSXBHSV-LQKURTRISA-N 492.000 6.836 30 40 JKEB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1cc(Br)c(N2CCCC2)o1 59302666 UMFCAATYDGMHSR-DHDCSXOGSA-N 487.206 5.841 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1ccc2ccccc2c1 100005504 XRMOPMGQAFOUMG-SZXQPVLSSA-N 490.386 5.916 30 40 JKEB C[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]12F 100499718 UFJBZZBHLIAIBE-YVZJFKFKSA-N 458.111 5.606 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3OC)sc2c1 102713034 NGLWTDOVJSBSLY-ZHHPLPSFSA-N 488.540 5.633 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 102927214 TZBMFUGSWITDRK-IUKMQXEJSA-N 498.604 6.363 30 40 JKEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408531896 HLDTZEYYZFPLSD-KYPMJVNZSA-N 490.317 5.466 30 40 JKEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408531902 HLDTZEYYZFPLSD-YOROTWAESA-N 490.317 5.466 30 40 JKEB CCCCCCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 408540058 MJCSZVHJQOWOPB-UHFFFAOYSA-N 484.080 7.272 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(Cl)ccc3O)c2-c2ccccc2)cc1 408729226 ANOAZGFDPQMPQZ-UZWMFBFFSA-N 462.980 8.229 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408735534 RLYAEQFTQCRKMT-UUYOSTAYSA-N 464.455 6.024 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\S[C](Nc2cc(Cl)ccc2C)NC1=O 408818357 NXNVHVSSHAHBCW-UHFFFAOYSA-N 462.776 5.186 30 40 JKEB C/N=C1/S/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C(=O)N1C 408857932 NRUUEUNAHYPOME-PWMMJMJRSA-N 486.218 5.867 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC 408895495 NASNNGDOYMHOLH-UHFFFAOYSA-N 486.052 6.453 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(OC)c2)S/C1=N/c1ccccc1 408929431 ZIXBKUSNRMYVGD-PXLRDPMCSA-N 454.592 5.513 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccccc1F 408931807 QNWQINPPRAFGGT-STBIYBPSSA-N 468.956 6.044 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N\c1ccccc1 408934661 MCMAEPZUXHGTJZ-KFLOGIKRSA-N 476.554 5.374 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)S2)cc1 408963927 DUNWJZMZUSDJER-WYMPLXKRSA-N 492.431 7.196 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(Sc3nc4ccccc4s3)o2)S1 408993840 XEWLVONDCQCONV-WQRHYEAKSA-N 484.027 6.894 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2c(OC)ccc3ccccc23)C1=O 409005132 DLXOYSXDNZQPOX-JCMHNJIXSA-N 473.550 5.018 30 40 JKEB Cc1ccc(COc2c(Cl)cc(Cl)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 409043532 RPARIBPSUUSOHH-UHFFFAOYSA-N 483.391 7.009 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409064713 DSVYVXDHIKWTGX-ROPCREHHSA-N 489.501 6.405 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc(Cl)ccc3O)c2C(=O)Nc2ccccc2)C1 409076889 BRSUOHFEODKAIW-NXZPZOCRSA-N 467.034 7.261 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)C2=C1CCCC2=O 409080161 METXSOFYKYDNDC-UHFFFAOYSA-N 498.000 5.151 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S1 409084890 NGFGXZREMKPEBA-ZHZULCJRSA-N 485.989 5.267 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccccc1Cl 409095383 CGGKPCXMCWBPBK-PXLXIMEGSA-N 469.990 6.269 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(I)c1OCc1ccc(C)cc1 409201196 KLCVJPKAYJWKKZ-JVWAILMASA-N 499.392 6.890 30 40 JKEB Cc1ccc(/N=C/c2c(OCC(=O)Nc3ccc(C)c(Cl)c3)ccc3ccccc23)cc1C 409201361 MAOHHUXKKZSVRC-OKCVXOCRSA-N 456.973 7.187 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 409212931 NJYADHZEQKPDNI-ZVHZXABRSA-N 490.375 5.293 30 40 JKEB N#Cc1ccc(-c2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)cc1 409297702 XAQUWLDKLIBLOQ-UHFFFAOYSA-N 484.437 6.096 30 40 JKEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 409336781 URYUAQLMNCZKGB-UHFFFAOYSA-N 484.394 5.130 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 409361025 OOKLZPYUZDIHCC-UHFFFAOYSA-N 456.612 5.384 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3Cl)cc2)ccc1OCc1ccc(C(=O)O)o1 409386011 PYTMHCYBOVNDGI-RWPZCVJISA-N 477.900 6.762 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccccc1Sc1ccccc1 1531144753 FTVDGHUIFLTNNQ-YUMHPJSZSA-N 492.442 6.490 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(C(F)(F)F)c1 1531326631 PTEMTDIDJREZOB-JBBSTVMTSA-N 452.274 5.574 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)NCc1ccc(F)cc1 658889 VSFFFYZDGRCQKK-UHFFFAOYSA-N 451.470 5.248 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414687 JFOHAYZWZIJYMV-SANMLTNESA-N 466.537 5.306 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(OC)cc3OC)C(=O)N2c2ccc(CC)cc2)cc1 2081692 VEUZZKAEMKDAEG-DADJGAKYSA-N 472.610 6.637 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2cc(C)n(-c3ccccc3)c2C)C1=O 2164279 BGWVZQCFFHGGML-ULJHMMPZSA-N 472.610 6.200 30 40 JKEB C=CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 2177207 PTMLITCPPZPXML-CIAFOILYSA-N 457.382 6.527 30 40 JKEB C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 2183439 IMAIIWYPZUMASD-UHFFFAOYSA-N 493.448 5.308 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)NCc1ccccc1 2188078 PNIICBYGOSZEJY-DHRITJCHSA-N 452.004 6.109 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2731841 MYGPTVLOBSZFJE-FYSMJZIKSA-N 497.613 5.089 30 40 JKEB COc1cc(-c2ccc(/N=C/c3ccc(C#N)cc3)c(OC)c2)ccc1/N=C/c1ccc(C#N)cc1 3242919 JWRCCLDNPNYHNK-ZXHXELASSA-N 470.532 6.615 30 40 JKEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2Oc2ccc3ccc(=O)oc3c2)cc1C 3371531 CXXHSJWHVPSEBY-DEOSSOPVSA-N 497.532 5.184 30 40 JKEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 3666722 KZTHAXPIIOBODW-HXUWFJFHSA-N 499.380 5.179 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)c(C)c1 4109130 FCDIHLWXYXZGCW-SMTACHQSSA-N 461.587 6.621 30 40 JKEB Cc1cc2c3c(coc3c1-c1c(C)cc3c4c(coc14)C(=O)C(O)=C3C(C)C)C(=O)C(O)=C2C(C)C 4914518 BWOGXQYVDYBLNK-UHFFFAOYSA-N 482.532 7.706 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 8985384 IREHZMYVYVXWHU-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9007684 ZSFSQQILMUHQFX-UKILVPOCSA-N 461.359 6.256 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9123746 MFWYBVZBXBKQMG-HXUWFJFHSA-N 491.550 5.666 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2C1=O 9158084 SXXAAQFLLKUVEU-VDZUBFLMSA-N 474.381 6.142 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)cc1 9272741 PDVSCKUFODYRJR-JOCHJYFZSA-N 462.343 5.849 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc(Br)cc2)cc1 9272902 GIHZSGQKHCEXAN-OAQYLSRUSA-N 492.325 5.239 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(Cl)c(Cl)c1 9353215 XBQVTYWSVCGIGA-AREMUKBSSA-N 491.418 7.450 30 40 JKEB O=C1/C(=C/C=C/c2ccccc2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 9419140 XCBMNJDHQKVCIZ-ZLUBWLQGSA-N 459.501 7.196 30 40 JKEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nnc1-c1cccs1 9579737 BQOGYEITTJRROU-UHFFFAOYSA-N 494.621 5.235 30 40 JKEB Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)/C=C/C=C\c2ccccc2)c2ccccc21 9614540 IZTXELMBCWSNIT-RVQXDZDMSA-N 465.593 6.082 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994182 MEMKNWCYCHEVRB-VWLOTQADSA-N 470.569 5.869 30 40 JKEB CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 12468383 OLBBLVRNJSQCFD-MSUPTPDXSA-N 476.307 5.602 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 12693309 VOBNLDJJBKHACR-DEOSSOPVSA-N 481.017 5.529 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)o2)n(Cc2ccc(F)cc2)c1C 12854051 WXMRYPNTYLFUIH-UHFFFAOYSA-N 467.551 5.006 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2ccc(Br)cc2)cs1)c1cccc(C)c1C 12938864 WVGGKDJQJQPLOA-VAWYXSNFSA-N 455.377 6.103 30 40 JKEB COc1ccc(OC)c(NC(=O)c2c(/N=C\c3ccc(C)o3)sc3c2CC[C@H](C(C)(C)C)C3)c1 15945850 QJMALFKDIMJETB-NXZPZOCRSA-N 480.630 6.821 30 40 JKEB Cc1ccc(CSc2nc(=O)c3c([nH]2)NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2cccs2)cc1 17041775 YUXGWEMJKWYGDD-HXUWFJFHSA-N 463.628 5.633 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C 70692275 DKOKIPCDIIUAMV-IQKAZFNHSA-N 498.836 10.198 30 40 JKEB biogenic CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1 97951331 PYDCWEUEPRYBTD-HHHXNRCGSA-N 487.681 7.167 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 97951531 QRTPJIOEDPEWOC-SANMLTNESA-N 476.101 8.106 30 40 JKEB CCCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366544 GCRFDXOLELFSRM-ATIQABRHSA-N 468.678 6.629 30 40 JKEB CCCCCCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21 100733107 MMBXRUQHTZXKFN-UHFFFAOYSA-N 470.591 5.558 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 102873765 LZFNWNMBQNMDJA-SBXHHDGASA-N 498.560 5.960 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102930394 HQJGLAQTORUYTL-NHFXJNLRSA-N 462.552 5.301 30 40 JKEB CCCCCCCCCCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)F 103531265 VFFRNLBBCPYBED-QURGRASLSA-N 476.605 10.807 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 104236347 ZLTVJRNOBIHQAF-WOOAAIBNSA-N 452.963 5.720 30 40 JKEB C[C@@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)/C=C/c1ccccc1 105336849 DRACRFARLBOXGF-FMKLXKMQSA-N 458.513 6.014 30 40 JKEB CC[C@@H](C(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)c1ccccc1 118917029 BBFUBDKKYGQLFX-PDZCNZPVSA-N 474.641 6.359 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OCc2cccc(Cl)c2)c1 408529545 INEZWGRNFHQFAD-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB CCOc1cc(/C=N/c2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O 408722411 IJHIKPHGBABNOV-CVKSISIWSA-N 459.527 6.549 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(C)ccc3C)c2-c2ccccc2)cc1 408744214 XJERNIVEUWZGDM-PPFNPFNJSA-N 470.616 8.577 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccccc3OCc3cccc(Cl)c3)S2)cc([N+](=O)[O-])c1C 408813019 DDZFIRTWXKNSQK-FMCGGJTJSA-N 493.972 6.336 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 408816465 WGDJVOUBNFBLBX-WHQHWOLESA-N 495.604 6.321 30 40 JKEB COCCN1C2=C(C(=O)CCC2)C(c2cn(Cc3ccccc3F)c3ccccc23)C2=C1CCCC2=O 408892087 FYTVGWYWVPDGNG-UHFFFAOYSA-N 498.598 5.889 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc(OC)c1O 408905493 ATZUPPRLALGRPB-GZKVVPRVSA-N 470.594 6.495 30 40 JKEB CCOC(=O)COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OC 408907987 CYFHPBCQBHWLET-NTFVMDSBSA-N 492.597 5.580 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCCC)C2=O)cc1OC 408915599 YVPFPLAWKIUGSZ-KWPJTZOTSA-N 452.620 6.587 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)c([N+](=O)[O-])c1 408938591 LBYFFKCSDGCVIZ-KSEXSDGBSA-N 461.261 5.835 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1 408965228 UVCBICAWRGMXGB-WGOQTCKBSA-N 468.553 6.758 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CCOC)C2=O)cc1Cl 409013963 OEBFXCVMFRZNLM-LLFGMFEOSA-N 475.010 5.776 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OCC)c1OCc1ccc(F)cc1 409037641 UDDNDNOXDIINOQ-HCNMGLPWSA-N 496.398 6.246 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 409040128 XSGQZPWJOLVWIC-KLPHOBTLSA-N 467.388 6.557 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(OC)c2)C2=C1CC(C)(C)CC2=O 409065220 IEEIDTLOORKGHX-UHFFFAOYSA-N 495.616 5.254 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1cccc(C(=O)O)c1 409080328 NCBBYXNGNYUZED-SNDUKXJISA-N 459.615 6.627 30 40 JKEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(-c2ccccc2)cc1 409104834 IQOVGEONVRJDLC-UHBFCERESA-N 478.474 7.134 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409199448 DHNBBAKLTDSSFR-DHRITJCHSA-N 464.370 6.137 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409202922 UIHMVSDYMHQWCR-ZMOGYAJESA-N 450.343 5.829 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/c3ccc([N+](=O)[O-])cc3)cc2Br)cc1 409222097 AXIOFOFCAOCHFJ-ZMOGYAJESA-N 468.307 5.434 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N/c1ccc(OC)cc1 409228245 WJFRITNTLRKLBP-DISDYRDVSA-N 473.381 6.886 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1O 409280657 JPCANSFCPNOUPB-UHFFFAOYSA-N 465.509 5.525 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1cccc(C(F)(F)F)c1 409289018 KLCBMWDUUAGSDW-UHFFFAOYSA-N 464.491 6.136 30 40 JKEB O=C(O)c1ccc(Cl)c(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)c1 409289547 NLFKUSRMPWXEEI-UHFFFAOYSA-N 475.932 5.938 30 40 JKEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 409343782 IHWLRKPPXGEQKF-UHFFFAOYSA-N 477.351 5.603 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409359066 MHJDTPQBYULSOP-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)oc(-c2ccco2)c1-c1ccco1 409375889 QMHTWQPVCQEJML-XODNFHPESA-N 463.276 7.989 30 40 JKEB C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]42C)OCCC[C@@]13C 2332242443 SBUQYQRGLGVXIP-TWLCDQMJSA-N 484.677 6.482 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccc(C)o3)c2c1=O 719594 BBYDIRZLCGIKBG-UHFFFAOYSA-N 455.536 5.082 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc2c(c1)OCO2 985519 YUTJVRSFDAGNNZ-UHFFFAOYSA-N 469.581 6.306 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)no1 1413393 CHLWXJSAMDPHEA-HXUWFJFHSA-N 454.885 5.548 30 40 JKEB COc1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1 1769340 UFUBSKBPCWNINZ-UKTHLTGXSA-N 479.001 6.391 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(Nc3cccc(C)c3C)=NC2=O)cc1OC 2076180 PSCKDKPCPJFAFK-UNOMPAQXSA-N 471.376 5.169 30 40 JKEB CCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC2CCCC2)cc1 2798718 LEGORJKZXOCBSV-SANMLTNESA-N 485.624 6.312 30 40 JKEB COc1ccc(C(=O)/C(=C(/S)Nc2ccc(Cl)cc2)[n+]2ccc(C(C)(C)C)cc2)cc1OC 3322089 AWRNFLYNEJQQLO-UHFFFAOYSA-O 484.041 5.993 30 40 JKEB C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nc2scc(-c3ccccc3)c2c1=O 3370781 GYXIERCRYXTYAN-UHFFFAOYSA-N 462.596 5.815 30 40 JKEB CCn1c2ccccc2c2cc([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3)C4)ccc21 4080895 ZTUGZTSDLGUPSJ-FLASPHMUSA-N 483.615 7.794 30 40 JKEB N#C[C@]1(Cc2ccccc2[N+](=O)[O-])c2ccccc2[C@H]2[C@@H](N1C(=O)c1ccccc1)C2(Cl)Cl 5883361 QAXWGDLYEBWLFZ-WMTXJRDZSA-N 478.335 5.352 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 6196440 VLXMTZFKOPAZBF-MUAVYFROSA-N 485.624 6.323 30 40 JKEB C=CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c(OC)c1 8755527 WAPDJCIVGBLXNW-HSZRJFAPSA-N 481.596 5.681 30 40 JKEB N#CCCN(C(=O)CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1ccccc1 8820208 OHVPOUMHKMCRAS-PYCFMQQDSA-N 498.073 6.048 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(F)cc1 8968720 KJPJDPGDOUVKQM-ONOMSOESSA-N 454.545 6.445 30 40 JKEB O=C(c1ccccc1)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 9425567 LBUDQPJVHDDILT-BXVZCJGGSA-N 489.491 5.045 30 40 JKEB Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cc2s1 9638360 BSIBVUZGXSPZJM-UHFFFAOYSA-N 458.568 5.460 30 40 JKEB COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1OC 9716050 BIANYXFQNDFQIO-XOFWUJAUSA-N 479.533 5.008 30 40 JKEB C(=N/N(c1ccccc1)c1ccccc1)\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 12570904 PDJBWZPQHXLDAO-NJZRLIGZSA-N 472.548 6.483 30 40 JKEB COc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1OCc1c(F)cccc1Cl 12630993 WBGJNLMDDKXSDC-KBKYJPHKSA-N 463.292 5.864 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 13880977 JVWYYHXDAJCGPH-JVWAILMASA-N 492.604 6.160 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3C)NC2=O)c(Br)cc1OC 15016098 KWOVWSLJLXJGLK-NVMNQCDNSA-N 481.799 5.710 30 40 JKEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 16729104 LSQOCGFWEUZJIS-UHFFFAOYSA-N 499.514 5.943 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(OC)c1 18122795 VUXHMNONJIHLCR-JMQGSBJISA-N 472.541 5.607 30 40 JKEB Cc1cc(-c2ccc(/N=C/c3ccc(Cl)cc3)c(C)c2)ccc1/N=C/c1ccc(Cl)cc1 18122894 LXLFCMHTDRGUBY-LTTYKRRRSA-N 457.404 8.778 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1ccc(C(F)(F)F)cc1 18266613 WVNJZYYRAQNACD-IBGZPJMESA-N 453.464 5.797 30 40 JKEB CC(C)(C)c1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 20436800 XNJKWVYQFFPYKM-UHFFFAOYSA-N 476.624 6.422 30 40 JKEB O=C1/C(=C/Nc2cccc(C(F)(F)F)c2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575787 WRISCGVJEZSIEL-WQRHYEAKSA-N 482.480 5.392 30 40 JKEB Cc1ccc(C(/N=C(\N)c2ccccc2)=N/C(=C\c2ccccc2)S(=O)(=O)c2ccccc2)cc1 57291944 DLCUVVIJBNXJFJ-SZXQPVLSSA-N 479.605 5.620 30 40 JKEB COc1ccc(Br)cc1/C=N\c1sc2c(c1C(=O)NCc1ccccc1)CCCC2 58826862 SOXROIQISXZCLU-DICXZTSXSA-N 483.431 6.079 30 40 JKEB CCCCCCCCOc1ccc(-n2c(N)c(C(=O)NCCCC)c3nc4ccccc4nc32)cc1 100732002 VKEUXVNYWFABOU-UHFFFAOYSA-N 487.648 6.425 30 40 JKEB CCCCCCCCCCOCCOCCOCCOCCOCCOCCCCCC 100924678 UXHLKZWOBNBNOX-UHFFFAOYSA-N 462.712 5.807 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N/c1ccc(C(=O)O)cc1 100939663 RESUHOIRMDHSDZ-MDUOJIKQSA-N 473.337 6.185 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc(F)c2)cc1 102502999 BIRDXHOBDPDITQ-HOGKFDNTSA-N 490.512 5.079 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 102733336 GKOBKAUOSFDZRT-CZNAVJSXSA-N 478.633 5.102 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 102930340 SGBWOXKSNCBIKM-DFXXOVSGSA-N 498.623 5.256 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1 102931102 KRKWJQDEYYLQRX-LFVOPCPISA-N 466.971 5.946 30 40 JKEB C=C1CC[C@@H]2C(C)(C)[C@H](OC(=O)/C(C)=C\C)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 252516329 RXCOPEUPNGTASP-MLRLKVPJSA-N 464.602 6.459 30 40 JKEB biogenic,in-vitro C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253498572 ACWNTJJUZAIOLW-JAFGHBEESA-N 498.748 7.660 30 40 JKEB biogenic C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 253590122 QGJZLNKBHJESQX-RQXPHNJUSA-N 456.711 7.090 30 40 JKEB endogenous,in-man COc1cc(/C=N/c2cccc(C(=O)O)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408545257 XAQGEYBLXBDBFN-RDRPBHBLSA-N 472.541 5.349 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccc(F)cc1 408597174 XYDFHYVHJWITQE-CCVNUDIWSA-N 483.337 5.988 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 408614519 DEODWGIWNZTDCC-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB Cc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c(C)n1-c1sc2c(c1C#N)CCCC2 408635349 ZRROOPUSGAAPIS-UUYOSTAYSA-N 475.595 6.265 30 40 JKEB CC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4cc(C)c(Br)c(C)c4)NC3=O)o2)cc1 408753738 HRLOSDLJNBNTSQ-MTJSOVHGSA-N 495.398 6.420 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)cc(C)c1Br 408755661 RWSNRQOJERNPRL-YBFXNURJSA-N 498.358 6.126 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C(=O)N1CC 408772338 LAWDVTKWBCXXKL-JLZFKDTQSA-N 479.387 5.011 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)c([N+](=O)[O-])cc1OC 408911097 IVXWTQGCFQEESM-JAYUVETPSA-N 489.553 5.725 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N\c2ccccc2)N1Cc1ccccc1 408911394 NJHPVGQGFZYQLH-URVOCPGOSA-N 494.591 7.209 30 40 JKEB CCn1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c2ccccc21 408912223 MLPVYPBYEYIMKM-GIEPNVOJSA-N 451.595 7.087 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)o1 408915455 YRLINUBUDJTJDD-JAYUVETPSA-N 491.569 6.432 30 40 JKEB Fc1ccccc1COc1ccccc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 408942956 RGUVJYQSXJPRGA-DUPLWTPRSA-N 474.579 7.982 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Br)c(Br)o1 408951404 JCLUUWIIEKPPIA-WDZFZDKYSA-N 462.550 5.350 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408968407 WIRABIWVIQSRIL-NWEZUEQQSA-N 487.625 6.324 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC1=Nc1ccccc1 409021311 AVPGKWOMHWVZFZ-LJVHWXJXSA-N 487.071 6.803 30 40 JKEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)o1 409078858 DJTPPNGGZFRXPV-YKVGDQEKSA-N 453.608 5.832 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc(Br)c1O 409085171 RLZCHWXVHQIZGH-NSSJTHLCSA-N 495.826 6.077 30 40 JKEB Cc1cc(C(=O)OC(C)C)ccc1-c1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)o1 409112663 FPHVDPRSYGGCGJ-YIKLROOMSA-N 488.653 7.655 30 40 JKEB C=CCc1cc(CNc2ccccc2CC)cc(OCC)c1OCc1cccc2ccccc12 409113671 FLFDHUZTCJCJNG-UHFFFAOYSA-N 451.610 7.721 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(OCC)c1OC 409156598 KUBOTFUQLOTAGP-KGENOOAVSA-N 480.586 5.114 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2)cc1Cl 409203731 YNAKSPXJGCZDKG-UXHLAJHPSA-N 470.956 7.209 30 40 JKEB O=C(COc1ccc(Br)cc1/C=N/c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1 409227312 UYORYFNNWORTBL-WYMPLXKRSA-N 488.725 5.779 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OC(C)=O 409292890 VVWJONODMKHIBO-UHFFFAOYSA-N 498.377 5.023 30 40 JKEB CCOc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409303353 IKYATUDEENEEOC-UHFFFAOYSA-N 484.394 5.496 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(Cl)c1 409319432 GBEKOPHCMMNOPN-AWEZNQCLSA-N 476.802 5.824 30 40 JKEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1Cl 409352952 XRFFKEIKPXJFGO-UHFFFAOYSA-N 467.809 5.647 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c2C#N)C1 409391456 ZFFGPHOKGHDKPY-NDVDMFCESA-N 488.056 7.092 30 40 JKEB C=C/C(=C\C(=C\OC)OC)CCN(C)CCC[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C 936069027 FYLCLDNEXUNWET-GXLBSUCWSA-N 456.627 5.470 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)cc1 1531269783 IGKRZDIPBPAFEO-VWZDTPQMSA-N 456.384 5.732 30 40 JKEB C[C@]12C/C(=C/c3ccc(Br)cc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 1889180504 QMMSIRATOMZWML-JGMHMCEHSA-N 457.452 6.415 30 40 JKEB COc1c2c(cc3c1[C@@H](CC(=O)C=CC=C(C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 2049240993 MURVJQSDIIPTEC-RUZDIDTESA-N 479.661 6.721 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccc(Br)c2)s1 703146 HHUFTNZOMWIARE-SFHVURJKSA-N 496.342 5.138 30 40 JKEB CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)s1 718189 PMNKPWZDMFFPCI-SOKVYYICSA-N 460.599 6.307 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc(OC)c1OC 1439840 PVLWYXVGLHBIRL-RKOGDMNLSA-N 490.987 6.345 30 40 JKEB C/C(=N\[C@@H](C)C1C2CC3CC(C2)CC1C3)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 4641146 CTFWGCMFFHJCJJ-BGCHHMIUSA-N 488.579 6.064 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccccc1 6446600 GCWOPLMXJPFVKN-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8894405 DGPMYNPTAUSBNN-QHCPKHFHSA-N 488.996 6.603 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 9071905 PEZZKPNMALAYPE-JOCHJYFZSA-N 494.569 5.046 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)sc2c1CCCCC2 9389308 IINXNFWTHLGGBS-UHFFFAOYSA-N 498.680 5.646 30 40 JKEB N#Cc1cccc(N(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c1 9720547 SJXANNFDFKDWTC-UHFFFAOYSA-N 498.585 5.449 30 40 JKEB COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1 12658551 GSIDIGLXCWJQPN-IRXWZDQUSA-N 480.689 6.629 30 40 JKEB biogenic,in-vitro Cc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O 13123221 FHXGFDKOPQHFKH-OAQYLSRUSA-N 469.342 5.503 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(Cl)cc2)c1 13286125 KHWIUMSVXFPCAI-RMEKRLHFSA-N 498.460 7.481 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)cc1OC 13567930 WNLOMULPSYZDEG-MRXNPFEDSA-N 455.938 5.202 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14126787 FMMDMCGVNUBTLX-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)N1c2ccccc2Sc2ccccc21 17251250 ZWBWNGNYNITORG-UHFFFAOYSA-N 458.994 5.872 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 19855653 GKLGECMFWRRWGB-ZXVVBBHZSA-N 471.538 5.741 30 40 JKEB CCc1ccc(C(/C=C/c2ccc(Br)cc2)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 23230306 IHNMMIPVUBKEPE-WNJHINTHSA-N 495.333 6.358 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(C(C)C)cc2)c1=O 28537317 GXYMPDJTXZZJKT-UHFFFAOYSA-N 471.424 5.746 30 40 JKEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2O)cc1Br 33615054 WVVZHKBVANUJLX-XNTDXEJSSA-N 477.767 5.339 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3ccccc3F)c2c1 35164084 NBJNVKQZISURGS-IUKPUOCZSA-N 496.538 5.536 30 40 JKEB CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 36611450 NMICLFGTZSZCLB-YSURURNPSA-N 497.791 6.665 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3c(C)cc(C)cc3Cl)c(C)c2s1 72228851 PQFMLHPLZFDJKT-DICXZTSXSA-N 459.015 6.399 30 40 JKEB CCCCCCCCCCCn1c([C@@H]2CC(=O)N(c3cccc(OC)c3)C2)nc2ccccc21 98044706 FXSGDWSTHFNKJM-HSZRJFAPSA-N 461.650 7.096 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)NCCOc1cc(C)ccc1C(C)C 100037878 KPBUPXHLHCGWJY-UHFFFAOYSA-N 459.759 8.875 30 40 JKEB biogenic CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 100077373 PKVHEWOVDKIYOI-MHECFPHRSA-N 453.941 5.792 30 40 JKEB CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc23)C[C@H](c2ccccc2)CC1=O 100140364 ARMHKIPSKMGADP-NRFANRHFSA-N 458.602 5.777 30 40 JKEB CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525778 XNRKXWPOJBISIP-UHFFFAOYSA-N 474.345 8.646 30 40 JKEB O=C1C/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)[C@@H](c2ccccc2)N1c1ccccc1 104269440 XEJJWWQGYOIGLR-DHHFVULLSA-N 458.974 6.410 30 40 JKEB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O 118918872 NLXAIRBLZJOAOY-UOCNKSMSSA-N 488.510 6.738 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 250540188 VATVEZPWZBEEGG-ZOXNZNSOSA-N 490.390 5.383 30 40 JKEB C=C(C)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CO[C@H]1c1c(C)n(CCO)c2ccccc12 257286950 PNTXNJSOEPIDGU-WIOPSUGQSA-N 468.638 5.613 30 40 JKEB CCN(CC)C1=C(C)C(=O)[C@]2([Si](C)(C)C)[C@](OC)(c3ccc(C(F)(F)F)cc3)[C@@]12[Si](C)(C)C 263595401 DLZPQSSSLSHOII-HJOGWXRNSA-N 497.750 6.916 30 40 JKEB CCCCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]12C 301054341 OXXNTXVXBWLYQE-PATBCHMXSA-N 456.711 7.961 30 40 JKEB COc1cc(/C=N/c2ccc(C(C)C)cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408545104 ZBNLPOKHDJNUIU-AJBULDERSA-N 470.613 6.774 30 40 JKEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OCC 408571560 OZRAYONXVUDUII-NRFANRHFSA-N 488.997 5.611 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cccc(OCc3cccc4ccccc34)c2)S1 408754529 VYJNEIDUQJURAK-WGOQTCKBSA-N 495.560 6.527 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC 408903478 YKTKLXMJVUXXJU-SFQUDFHCSA-N 462.390 5.428 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)cc1OC 408914766 WDAZFFMTUQHKOP-RNWNAKOZSA-N 452.620 6.585 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408915161 XBYIFYQMIOYHFC-JUMVDPBBSA-N 468.575 5.261 30 40 JKEB C=CCn1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)c2ccccc21 408917600 YEDDDFKDMVMYLS-IFSURCIMSA-N 479.605 6.640 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O 408918767 OTLCFSAGTLQKMF-UHFFFAOYSA-N 486.052 6.453 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccc(Cl)cc1Cl 408928563 CJHAHGVTCCAANU-AUNKUFDMSA-N 451.375 5.503 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@@H]32)cc1 408938637 LIXXCZJFTHGBMW-FMLIKCQESA-N 499.452 7.899 30 40 JKEB Cc1ccc(COc2ccc(/C=N/n3c(S)nnc3-c3ccccc3)cc2Br)cc1 409057892 MTEKGGSKLVGGCM-AFUMVMLFSA-N 479.403 5.766 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc(F)c(Cl)c1 409088467 JRQIFMBXZYSKRJ-YJDFEONMSA-N 468.041 7.721 30 40 JKEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1 409103423 BJXCDQWTMAPMCM-GATIEOLUSA-N 481.272 6.230 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Cl)c1OCc1ccc(Cl)cc1 409179797 VEJGDUPPRGZYSA-MXXYFGPASA-N 499.394 5.502 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCc1ccccc1 409190129 LBDPDXNYYZGFOJ-LFVJCYFKSA-N 491.996 6.897 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OS(=O)(=O)c1ccccc1 409210052 HTXAUSWXENPFFP-VFCFBJKWSA-N 473.550 6.396 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(C)n1-c1ccc(C#N)cc1 409227579 QFYAFPDMVAOZAZ-WSDLNYQXSA-N 490.972 5.294 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 409353167 HPMHYZPSSBMCCA-UHFFFAOYSA-N 458.276 5.009 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O[C@@H]1c1cccc(OC)c1OCC(=O)O 585266292 HQHHSCJVBHFASI-KSZYUSJVSA-N 492.999 6.991 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OC(C)=O 1531333605 YNLJCKLFOBMFHI-ZFILKEQLSA-N 476.758 5.133 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384083 DLVRCVLRCHOYIU-ZXSUQFSISA-N 476.920 5.685 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(Cl)c1O 2085780 SYAZJZLVXLBFGS-YPRVEJFFSA-N 479.001 6.870 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2295979 FYGXYRRJVGETME-CQSZACIVSA-N 459.036 5.787 30 40 JKEB N#Cc1ccc([N+](=O)[O-])cc1Oc1ccc(-c2ccc(Oc3cc([N+](=O)[O-])ccc3C#N)cc2)cc1 2750370 WRGAQGOTUGHPQB-UHFFFAOYSA-N 478.420 6.498 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F 2772965 AVPGCTJBHDBWEJ-UHFFFAOYSA-N 465.177 6.365 30 40 JKEB CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 8405512 YBVJAZVNGQMVBN-OAQYLSRUSA-N 495.963 5.229 30 40 JKEB COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(C)cc3)nc3c2-c2ccccc2C3=O)cc1 8411767 UBZIZQVETHGKGP-UHFFFAOYSA-N 491.572 5.880 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C(C)C)cc1 8837881 ZUDBEGNPIHNPDB-NPJIAGGLSA-N 499.051 5.626 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N\Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)cc1 8843107 MBZKIKDJGYGATQ-JNNAGZRYSA-N 474.332 6.145 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 8952058 ODSSDTBFHAYYMD-OZDORTEPSA-N 468.766 8.596 30 40 JKEB biogenic CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)S1)c1ccccc1 9059187 IHNUYFMILWSBNL-QRKUKRBDSA-N 477.417 5.504 30 40 JKEB CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc1 9111190 JBHBEXNGSREJNZ-PBBNMVCDSA-N 455.577 6.651 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9236708 ABTLJVMEEDERNO-DEOSSOPVSA-N 484.577 6.013 30 40 JKEB Cc1c(Cc2ccccc2Cl)c(NCCc2ccccc2)n2c(nc3ccccc32)c1C#N 9308435 PDKMFSPXVFWPDA-UHFFFAOYSA-N 450.973 6.566 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cc2ccccc2o1 9327739 FHSICIXVTGSOQO-UHFFFAOYSA-N 458.465 5.627 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(Cl)cc4)c3C)C2=O)c2cc(OC)ccc21 9422591 PYQIXBXCGZNFLM-LGJNPRDNSA-N 473.956 6.827 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1 9556355 ZCZKNIMVQGPJEM-UHFFFAOYSA-N 473.476 5.387 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](c2ccccc2)c2cccs2)nc2sc(C)c(C)c2c1=O 12766680 IQTHKAHZISKLFZ-OAQYLSRUSA-N 481.668 5.320 30 40 JKEB COc1cc(/C=N/Nc2ccc(C)cc2)c(Br)cc1OCC(=O)Nc1ccccc1 13914053 AYFHMVVGDBMSAI-AFUMVMLFSA-N 468.351 5.230 30 40 JKEB N#Cc1c(/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)oc(-c2ccccc2)c1-c1ccccc1 14408489 DGAZQWZUWHIAQO-FMFFXOCNSA-N 496.595 8.150 30 40 JKEB CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 16709037 RCPSOMXVTBAMRK-UHFFFAOYSA-N 483.446 5.246 30 40 JKEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC(C)C)cc1)O2 16742560 QZZYPTUYXULBDF-QQXSKIMKSA-N 480.520 5.729 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)CSc1ccc(Cl)cc1)c1ccccc1N2 20503290 VKZUGTJNCQXQCX-RUZDIDTESA-N 464.974 6.232 30 40 JKEB CC(C)(C)C1=CC(=N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)C=C(C(C)(C)C)C1=O 26787121 GLLQITWPPRAXNM-QCWLDUFUSA-N 497.060 6.444 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(OCC)cc2)c1=O 28537355 GRMMDXHDDWIAIM-UHFFFAOYSA-N 473.396 5.021 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 33864166 AWEVPOPVPAJINJ-INIZCTEOSA-N 499.434 5.001 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2CC)cc1 100259605 KKTSYKBUXZJRKD-ZQQCWGMFSA-N 496.972 6.321 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)c1 100278543 BKUAFTAOACXOQT-MWLSYYOVSA-N 488.565 5.947 30 40 JKEB CCCCCCCCCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O 100768176 KIXWKGKZSPFKJN-SZEJWIJPSA-N 467.718 5.210 30 40 JKEB COc1cc(/C=N\c2ccc(-c3nc4ccccc4o3)c(O)c2)ccc1OCc1ccc(Cl)cc1 100945001 RZWOQRBXPIYBOZ-UHBFCERESA-N 484.939 7.192 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 101294168 PLMYKNHIFPIPSS-FGEDTZIGSA-N 495.575 5.239 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102505785 SEMJFJNZNHSNPR-SBXHHDGASA-N 468.578 6.354 30 40 JKEB CCCCCCCC/C=C/CCCCCCCC(=O)Oc1c(Cl)cc(Cl)cc1[N+](=O)[O-] 104356560 ZZXUWAAWANDBSI-MDZDMXLPSA-N 472.453 8.845 30 40 JKEB COCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N/c1ccc(C)c(Cl)c1 105757378 GTXYDYVDAQKSGE-YPYXJLKGSA-N 480.417 5.217 30 40 JKEB O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl)Nc1ccc(F)cc1 107542102 WIGLTOBYOXYSKK-UHFFFAOYSA-N 494.950 5.198 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 107612476 XTVOSYJRNTXNGU-DXDGKODSSA-N 485.367 5.112 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118914715 NBYMYOUPDJRGDD-BJKADQQBSA-N 488.800 8.891 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O 118916225 REMKSAJXPGKXIJ-UFXVMUKRSA-N 470.570 5.675 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 118930154 XNZIMRUZBOZIBC-XCLJSULTSA-N 470.738 7.178 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 197560624 KZIDDLCOCYCXRG-OAQYLSRUSA-N 475.884 5.040 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1)c1sc2ccccc2c1Cl 408733998 UPWPFGCSTBVGRI-WKULSOCRSA-N 476.384 8.331 30 40 JKEB N#CCOc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 408927925 YNAZDPGOPJJEQZ-LQNQUEJISA-N 469.566 5.956 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc(Cl)ccc1OCc1ccccc1 408974494 AOSYPOXRCJUKLJ-HKBQPEDESA-N 494.034 8.382 30 40 JKEB CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 409039292 CHEPMLJYYODDDJ-UHFFFAOYSA-N 462.417 6.365 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1Cl 409040144 SPKUSPCVRNXMAF-BJMVGYQFSA-N 475.200 5.507 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1 409076779 CFQXCPWKPUWVOJ-XLNRJJMWSA-N 457.327 5.296 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c2C#N)C1 409077272 DOQMDSGVYNKZTD-NINVTMNCSA-N 476.649 7.396 30 40 JKEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1ccc(Cl)c(Cl)c1 409093664 BNMPHNMHGBGGGD-UVHMKAGCSA-N 487.343 6.059 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccccc1 409094865 AFLGUONTDQVLCQ-KVSWJAHQSA-N 494.311 6.287 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409209330 FUJJEJCMIFIRJZ-CCVNUDIWSA-N 471.384 6.777 30 40 JKEB CCOC(=O)c1c(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OCC)c2)sc2c1CCCC2 409216211 ITYLKBUGHQZKOT-MZJWZYIUSA-N 495.557 6.048 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)cc1 409217213 TVWJAEUPFKTWSV-FOKLQQMPSA-N 462.245 6.361 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(-c2cccc(Cl)c2)o1 409286415 PZICPOWXSOBCGX-UHFFFAOYSA-N 493.872 6.878 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c(OC)c1 409303263 HTTVEEWRMJOQDC-UHFFFAOYSA-N 478.774 5.053 30 40 JKEB CC(C)Oc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409306989 RMGAWVGNTGGHTR-UHFFFAOYSA-N 492.362 6.786 30 40 JKEB COc1cc(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1C(C)C 409308722 ZXSLTLMCKJKLNV-UHFFFAOYSA-N 479.502 6.405 30 40 JKEB Cc1c(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)c2ccccc2n1Cc1ccccc1Cl 409337055 SVBLDCWBUJSIPG-ILEYUIQDSA-N 464.015 6.526 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1C(C)C 409348834 QKJCLSKOXVNWFH-UHFFFAOYSA-N 480.634 5.604 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 409349797 WECWXPKHSWFUDF-ZVHZXABRSA-N 472.591 5.860 30 40 JKEB C=CCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409388033 JZEPOBCDLLCGAJ-JUUFOKNVSA-N 497.664 6.805 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCc2ccc(C)cc2)cc1 1531263067 IRJXYRFFOJHFME-LQKURTRISA-N 490.401 5.881 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1 1531385047 RSAASRDUMXUOIX-OCSSWDANSA-N 494.482 5.572 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccs2)c1 729667 GFCAWCOILOJCFU-WXTAPIANSA-N 463.599 5.604 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O 985524 FXMSWDFGLPNXHJ-UHFFFAOYSA-N 471.597 6.291 30 40 JKEB biogenic,in-vitro C=CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2sc3c(c2c1=O)CCCC3 1454223 OMIYRHZAKFNBOY-UHFFFAOYSA-N 479.549 5.272 30 40 JKEB CCCCCCCCCCNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 2736483 WBJUEOYCCGOVBG-UHFFFAOYSA-N 467.451 7.535 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 3115617 MYPCUIRBHDPURC-YCPBAFNGSA-N 480.120 7.159 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3Sc3ccccc3)nnc12 3293581 VYKDKZKAAHDHBG-UHFFFAOYSA-N 499.621 5.112 30 40 JKEB Cc1ccc(-c2oc(NC(=O)c3ccccc3Br)c(C#N)c2-c2ccc(C)cc2)cc1 3305388 OUZZSZLIEUXQDQ-UHFFFAOYSA-N 471.354 7.117 30 40 JKEB CC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1 4109163 YENVHCHKQJHQLU-SLJQUXCSSA-N 473.579 5.774 30 40 JKEB CCOc1ccc2nc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C#N)cc2c1 6134244 QPTIFKXSCZZVSG-UHFFFAOYSA-N 465.884 5.908 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c(C)c1 8432276 XPPKQQRGXHUHFQ-UHFFFAOYSA-N 451.595 6.973 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3C)n2)cc1 8445847 FLPNTVPCPYRVCN-UHFFFAOYSA-N 493.632 7.034 30 40 JKEB Fc1c(F)c(F)c(N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)c(F)c1F 8722624 GBPYOVYKGZUALW-QFDQHJFZSA-N 476.832 7.214 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 8740223 VHSUWQHYYVDVEW-BAMXQMMASA-N 486.674 5.963 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCc1cccc2ccccc12 8853525 PSRXPVFCDRJUHT-WPWMEQJKSA-N 480.589 6.627 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N+]1(C)CCCC[C@H]1C 9033922 LSPUOZQEYNSVSJ-VSRYGTEPSA-N 456.691 6.683 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 9065443 HWUMUCIXRWOMIE-AZGAKELHSA-N 491.385 6.265 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9339449 RGHMHCLORAXQGZ-JOCHJYFZSA-N 476.598 5.849 30 40 JKEB Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)s2)cc1 9412188 NWEOFUIDTUVTRC-SFHVURJKSA-N 479.539 5.108 30 40 JKEB Cc1ccc[n+](/C(C(=O)c2ccc(OC(F)F)cc2)=C(/S)Nc2cccc3ccccc23)c1 12537660 FNWUAKBMMPAVPQ-UHFFFAOYSA-O 463.529 6.088 30 40 JKEB Cc1ccc(-n2c(SCc3c(C#N)c(C)nn3-c3ccccc3)nnc2-c2ccccc2)cc1 13014436 JDBMLJDGJXMWDL-UHFFFAOYSA-N 462.582 5.901 30 40 JKEB Cc1ccccc1/N=C1\SCCCN1C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 13129218 OUQAXMVFRGXCLU-RWEWTDSWSA-N 470.019 6.229 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1I 13940078 JXULKEXSILIHHA-WQRHYEAKSA-N 478.355 5.198 30 40 JKEB Cc1ccc(COc2cccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)c2)cc1 14408540 XMAVBFQJPJZYKT-KEIPNQJHSA-N 468.556 8.123 30 40 JKEB CCC(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2ccc2ccccc32)cc1OC 14983616 QLBJMGZGJHPLNI-AREMUKBSSA-N 455.554 6.364 30 40 JKEB CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C1=O 20190151 IFMKCBLUUZJEOE-YXGOBNHISA-N 498.582 6.039 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccccc1Cl 28615440 HBXNVLIZDSSUTG-JXAXBCJLSA-N 474.051 6.513 30 40 JKEB CC(=O)Nc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3ccc(NC(C)=O)cc3)C2=O)cc1 95928378 MXKSIPJPSMSBAA-OTMNIUQESA-N 479.580 5.155 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 97656545 YQECEEZUYHHFLA-VBKFSLOCSA-N 499.979 6.104 30 40 JKEB O=C1/C(=N/Nc2ccc(Oc3ccccc3)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 100005977 XBAVGYGYZRJKEK-PBBVDAKRSA-N 477.480 5.606 30 40 JKEB FC(F)(F)CC(F)(F)C(F)(F)CC(/C=C/Br)(C(F)(F)F)C(F)(F)F 100502233 FQNYPHYVXXSAQI-OWOJBTEDSA-N 453.036 6.619 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@@H]2c2ccc(Br)cc2)no1 101072971 DWNDGPYZIOCTJP-NHFXJNLRSA-N 479.286 5.118 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 102730155 GIAGOOVTWSWNPU-AYWGPLOBSA-N 454.551 5.793 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 102865557 VZSIAGNFWGEJIS-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB O=S(=O)(c1ccc(Cl)c(/N=C/c2c3ccccc3cc3ccccc23)c1)N1CCOCC1 102934892 HULCSBDKBDRKTL-WPWMEQJKSA-N 464.974 5.418 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(C)c3C)c2-c2ccccc2)cc1 408740165 ACYPDZAEFSSEBF-PPFNPFNJSA-N 470.616 8.577 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(Br)cc3)S2)cc1 408755532 OGQCITWEEXGTQG-HAHDFKILSA-N 493.426 6.482 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)N1CC 408931565 NEFVPQHYUCHQEV-ATAQLJSPSA-N 459.409 5.649 30 40 JKEB Fc1ccccc1COc1ccccc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408942958 RGUVJYQSXJPRGA-UNMGKNRASA-N 474.579 7.982 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(Sc4ccccc4)o3)S2)cc1 408967817 XKTBZPBZAAVBRW-LDADJPATSA-N 487.400 6.094 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)SC1=Nc1ccc(N2CCCCC2)cc1 409023388 LTXXQVJLMRLMKY-YMTQWUKOSA-N 468.582 6.042 30 40 JKEB N#Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)cc1 409023458 MYSKDJULVNJKCU-JAIQZWGSSA-N 465.328 5.817 30 40 JKEB Cc1cccc(Cn2c(C)c(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)N(C)C3=O)c3ccccc32)c1 409058602 TXEFIEUBXNGWLF-BOPWAFPBSA-N 495.604 6.238 30 40 JKEB Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N\c1ccccc1I 409080953 OQVPVIKOIMPIPJ-QFEZKATASA-N 457.355 6.215 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc(C)c1 409095316 ATWACDJGAOBMHQ-XKJRVUDJSA-N 463.887 6.486 30 40 JKEB C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409136301 TWANEWMFEATDTB-UHFFFAOYSA-N 465.615 6.119 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409202113 OYJPPQUXRHQZOR-KBKYJPHKSA-N 483.620 8.047 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1 409228178 VJKHKMBTNCRWHI-VXLYETTFSA-N 474.325 6.362 30 40 JKEB Cc1ccccc1NC(=O)COc1cccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)c1 409262056 DLEISRILPYFWFC-UHFFFAOYSA-N 470.569 5.056 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl 409292075 RVPFIALTCXDUDU-UHFFFAOYSA-N 478.335 6.397 30 40 JKEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409401158 AKBIIPUSHQGALN-BSWISCRUSA-N 485.367 5.112 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1Sc1ccccc1 1531277921 GBXQYEDCVJHXOX-WPWMEQJKSA-N 492.442 6.535 30 40 JKEB Cc1cc(/C=N/n2c(S)nnc2-c2ccc(OC(F)F)cc2)c(C)n1-c1ccc(Cl)cc1 3306289 DHCYDEMAECLECE-RPPGKUMJSA-N 473.936 5.778 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(CC)c1cccc2ccccc12 3347167 MBGUSLBDLVOTKE-UHFFFAOYSA-N 486.641 5.904 30 40 JKEB O=C(NCc1ccc(/C=N/c2cccc(Br)c2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 4469926 PGQNWPHERHQHAH-YSURURNPSA-N 495.160 5.354 30 40 JKEB CCCCCCCCCCCCCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@](O)(C(F)(F)F)C1 8427145 XQXBSIWEBAMRAO-DEOSSOPVSA-N 499.574 7.139 30 40 JKEB CCCCCCCCN1C(=O)/C(=C/Nc2ccc(C)c([N+](=O)[O-])c2)C(=O)N(CCCC)C1=O 8431343 IJFGMKNDCVOHQV-LVZFUZTISA-N 458.559 5.150 30 40 JKEB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 8821236 CTZJDUYRFZOBMS-FYJGNVAPSA-N 465.361 7.298 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 8894539 OBUICFASXXVVGL-RUZDIDTESA-N 496.632 6.939 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(O)cc3)sc2c1 8996247 LTDCWDOHMOCHRN-QFIPXVFZSA-N 474.513 5.486 30 40 JKEB COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc1 9020144 VLILULKVPHHGKL-MNNSJKJDSA-N 480.608 6.750 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 9239914 QHBZAZGVLQJBDW-OAQYLSRUSA-N 494.931 5.880 30 40 JKEB COc1ccccc1NC(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N 9355632 JRQAWHHOTGFCHF-UHFFFAOYSA-N 477.489 5.004 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCc1ccccc1 9972788 KNOXKMMUAWJTFC-UHFFFAOYSA-N 496.300 5.341 30 40 JKEB Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1ccnc2cc(Cl)ccc12 12566252 UFWDUXUCNAKXOH-IPBVOBEMSA-N 464.278 6.501 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1 13571534 CRWFXKSVVPESAR-OAQYLSRUSA-N 462.502 5.682 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc(OCC)c1O 13896444 UNPZBSNOBQUEOC-WHQHWOLESA-N 484.621 6.632 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccco1 14060098 DMLXVMSEFWCVQF-HNNXBMFYSA-N 481.647 5.539 30 40 JKEB Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3c4ccccc4nc4cc(Cl)ccc34)cc2)n1 17175423 BNTXZXFPFJCGLJ-RWPZCVJISA-N 487.972 5.691 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 19314736 OMDJIMSNJQGPTK-QHCPKHFHSA-N 480.402 5.797 30 40 JKEB COc1ccc(CN/N=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)cc1OC 20195788 FRHGURUDSICGRO-UXHLAJHPSA-N 456.542 5.568 30 40 JKEB Cc1cc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)n2c(nc3ccccc32)c1C#N 20358347 XJHUPCFFDSQULI-UHFFFAOYSA-N 450.373 5.297 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 21722437 HLZQMRKTCBLBOV-XHCCPWGMSA-N 456.542 5.845 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2C#N)C1 22920719 RWCZMPUCKLWBBP-OAQYLSRUSA-N 484.669 5.090 30 40 JKEB N#Cc1cccc(COc2cccc(NC(=O)CSc3nncn3-c3cccc(Cl)c3)c2)c1 32290586 WOYIAVFWQUOVEH-UHFFFAOYSA-N 475.961 5.102 30 40 JKEB COCc1cc(C)nc(N/N=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1C#N 33675957 AKIZYOTYRGVRNT-PPDIBHTLSA-N 455.345 5.740 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C)cc3)c2c1 35165074 ZOHZVSXSVWPHCQ-AREMUKBSSA-N 484.527 5.445 30 40 JKEB O=C1/C(=N/c2ccc(F)c(C(F)(F)F)c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 39379111 GPCANKFLRZWGRG-WGPBWIAQSA-N 496.508 5.087 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4c(C)cccc4CC)c3C)S2)cc1 59104865 RLTMIGHOBVAPIL-JLPGSUDCSA-N 459.615 6.255 30 40 JKEB O=C(O)c1ccc(COc2ccccc2/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 59104940 FJWRXWRGKHMRNX-OGLMXYFKSA-N 484.533 6.774 30 40 JKEB C[C@@H](Oc1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1)C(=O)O 59248854 YKHVWPWIEQTGEJ-DHYUORNGSA-N 456.608 5.476 30 40 JKEB O=C1C(Sc2nc3ccccc3s2)=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc21 100822891 QOZNSKWLVIKNJS-PLRJNAJWSA-N 462.577 5.347 30 40 JKEB C=CCn1c(-c2cc(C)n(-c3ccccc3)c2C)cs/c1=N\c1ccc(Cl)cc1Cl 101082209 WDCIRKHLYMIPJM-PNHLSOANSA-N 454.426 7.349 30 40 JKEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1[C@H](c1ccc(Br)cc1)C(C#N)C#N 101457255 ZGUIYSFCQMPNJZ-LEWJYISDSA-N 490.386 5.358 30 40 JKEB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2[C@H]2CCCC[C@H]2C)cc1 102361216 RXFCJJLHEUHROV-PNCHPQGNSA-N 475.618 5.696 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 102715121 XMWCSUAHQKKJPF-MOBKVPTQSA-N 466.921 5.395 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102880800 ZBUJNNMUPNNJGB-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(Cl)c(Cl)c1 104360085 WBCXKHNMTUKBDU-RRAHZORUSA-N 472.570 8.273 30 40 JKEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 145520494 JIHRQWGJHYWWGB-IAOUMNOZSA-N 494.591 5.023 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 226341454 DGCXXDCBYLCOMB-GQCTYLIASA-N 476.581 6.731 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543049 OPJQVUSRFRMGIM-UHFFFAOYSA-N 481.548 5.363 30 40 JKEB CCOc1ccccc1/N=C\c1cc(C)n(-c2ccc(I)c(C)c2)c1C 408776963 SNMRYDACSYSXCR-OYKKKHCWSA-N 458.343 6.156 30 40 JKEB Cc1c(Br)c(/C=N\c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(Br)cc1 408850307 LBAVSVMPSPYPMD-JJFYIABZSA-N 477.156 6.278 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccc(C)cc1 408914272 UHVDTANHKJLYQG-KJIOQGGSSA-N 485.436 7.964 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 408963031 LPOUXPIKZGBNQM-SCWWSTLWSA-N 464.328 5.011 30 40 JKEB COc1cc(/C=N\c2ccccc2I)ccc1OCc1ccc(C(=O)O)cc1 408967765 UPULAWYCKJLQBJ-CFRMEGHHSA-N 487.293 5.328 30 40 JKEB CCOc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1cc(OC)ccc1OC 408985550 MTTCOVSGRUTHRS-UHFFFAOYSA-N 481.552 5.864 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4cccc5cccnc45)c([N+](=O)[O-])c3)S2)cc1 408990722 LNVGRVXTWQNAQL-HAHDFKILSA-N 498.589 6.494 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(OCc2cccc3ccccc23)cc1 409080191 MMUMOWFLUQBVRE-WKULSOCRSA-N 465.431 6.792 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1 409083445 VKBSSPSNHSOBMB-AEIQVQRHSA-N 452.580 5.266 30 40 JKEB Cc1ccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Br)cc1 409106692 SNRCXGOVQAYOGA-LUOAPIJWSA-N 464.285 6.196 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)S/C1=N/c1ccc(OC)cc1 409241485 NVPLDTBLJAIFFG-SXQFYSGESA-N 487.581 5.337 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1Oc1ccc([N+](=O)[O-])cn1 409282218 MVPRHZUNPJAEJV-UHFFFAOYSA-N 469.501 5.422 30 40 JKEB Cc1ccc(-n2cccc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409297978 LWZZMCUZKLEMMC-UHFFFAOYSA-N 463.379 5.438 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c(Cl)c1 409317947 SFWTWTCKLHVYAR-LLVKDONJSA-N 453.167 5.862 30 40 JKEB COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4C#N)o3)SC2=S)cc1Cl 409328023 PDZBFQLAOTXGRK-RGVLZGJSSA-N 452.944 5.886 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409360482 ADIUQBHFDDXYLZ-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](C)NC(=O)CCCCCCCCCCC 504199941 CVVBKHCRYODUEU-WDLVWQCFSA-N 465.807 9.030 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 1531276371 HUEWTPVYVWERGF-JUCPORTRSA-N 494.345 5.513 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC(C)C)ccc2ccccc12 1531339319 GFMBZJXNMJEKKA-LQKURTRISA-N 492.417 6.324 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 726679 MZCYKYKUBLXDBE-DEOSSOPVSA-N 453.579 5.271 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)sc2c1CCCC2 999025 RQOBEZZUZIXCGR-LPHOPBHVSA-N 471.508 5.608 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 2067167 ZTYLSXLXWOFNCZ-HSZRJFAPSA-N 459.458 5.671 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc([C@@H](C)CC)cc1 2410954 IJUIBFCUAGBKBE-FQEVSTJZSA-N 467.617 6.768 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccccc1 6474321 HODZMOMDOKECMC-UHFFFAOYSA-N 455.970 6.671 30 40 JKEB Clc1ccc(-c2ccc(/C=N/Nc3cc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1 8424534 KMYIXAYGATUCDI-OVVQPSECSA-N 465.001 5.817 30 40 JKEB C=C(C)Cc1c(O[C@H](C)C(C)=O)ccc2c1c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13 8792494 HQGWNOCPPIELMY-MRXNPFEDSA-N 470.525 5.084 30 40 JKEB biogenic CCc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S1 8821023 NQFFPWCVDOCBRO-DEDYPNTBSA-N 453.361 6.163 30 40 JKEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9073687 WLKQWXQMHPCOMD-HSZRJFAPSA-N 498.560 5.483 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)c1ccc(F)cc1 9113128 LKIUOEIZNDXENT-UHFFFAOYSA-N 461.496 6.726 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccs3)cc2)c1 9185700 XCJCNKMPCXIWAC-RUZDIDTESA-N 490.625 5.166 30 40 JKEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1Cl 9633230 ZOVMHWHURQGRJE-UHFFFAOYSA-N 457.946 5.461 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc(C)c1 9720415 SNNXXJGOJQMUOV-UHFFFAOYSA-N 458.554 6.101 30 40 JKEB Cc1ccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(C)c(C)c2)cc1 13285664 ZNKJCIHNNIFNJB-SCMILFJUSA-N 457.624 6.791 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567803 JAPDDHCEOZPZNV-INIZCTEOSA-N 469.965 5.530 30 40 JKEB N#Cc1c(-c2cccc(Cl)c2)cc(-c2ccc(F)cc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O 13574185 BSAVSZAVDZDITD-UHFFFAOYSA-N 489.915 6.952 30 40 JKEB CCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 18244436 JGJWEDRYUQISMX-AREMUKBSSA-N 478.589 5.656 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20231642 UKMYMNPCCCIAJC-QHCPKHFHSA-N 470.997 5.049 30 40 JKEB N#Cc1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2 23153754 ABLYMHIOFLROTK-UHFFFAOYSA-N 477.589 5.661 30 40 JKEB COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2n1CCc1ccccc1 25424962 HZHZTTDINFWELX-UHFFFAOYSA-N 470.598 5.327 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C 35352944 XBAXOYRRMTXVHQ-OAQYLSRUSA-N 489.472 6.499 30 40 JKEB Cc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c(C)n1-c1ccccc1 59514421 HJWHNLNQEPXLMU-OVVQPSECSA-N 452.566 5.069 30 40 JKEB 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 95936524 URHQNWRPERDLCK-GPPVVOGMSA-N 484.721 6.501 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OC 101014551 OSLGCXUIZPMMPT-NOMGLIDZSA-N 451.610 5.109 30 40 JKEB CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC 101284436 BRYQDCBZUGMBPI-HXUWFJFHSA-N 477.403 5.242 30 40 JKEB CCCCCCCCn1c(=N)c(C(=O)Nc2ccccc2Cl)cc2c(=O)n3ccccc3nc21 101346967 FSJRIZPUZQEXSU-UHFFFAOYSA-N 477.996 5.395 30 40 JKEB COc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1 101763654 HRVBVKNYRYEUER-BXLUMZSYSA-N 481.621 7.034 30 40 JKEB CCN/C(=N\c1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 102846389 DNNXPKMMPDAJBR-QGZVFWFLSA-N 480.815 5.073 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccco1 118918622 IBTWFPWBAGAKIM-FTIQDDARSA-N 467.606 5.120 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 215682154 XPWSLEULLFVPAZ-BGYRXZFFSA-N 471.626 5.892 30 40 JKEB N#Cc1c(NC(=O)CSc2ccccc2/N=C/c2cccnc2Cl)sc2c1CCCC2 215723118 PIXGJNOEMWYOLB-UVHMKAGCSA-N 467.019 6.028 30 40 JKEB CC(C)(C)OC(=O)NC12CCC(COS(=O)(=O)c3ccc(C(F)(F)F)cc3)(CC1)CC2 265540733 QKLFECDAYXXULS-UHFFFAOYSA-N 463.518 5.028 30 40 JKEB O=C1/C(=C/c2ccccc2I)SC(=Nc2ccccc2)N1C[C@H]1CCCO1 408551613 OQZSPPOPFXYJHE-PSRIRJNGSA-N 490.366 5.074 30 40 JKEB COc1ccc(C(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 408650379 AZVUGGVZHADVMN-UUILKARUSA-N 457.751 6.586 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 408844805 UYXXDZVIUJNFNT-MHZLTWQESA-N 495.575 5.796 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1Cl 408882234 LWHYBRIGGCQKPL-ZDLGFXPLSA-N 496.894 5.599 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N\c1c(C)cccc1C 408914668 WZRWIKGLUVUYLH-PEJTXYKLSA-N 490.632 6.802 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cc(C)cc(C)c1 408943976 SYFHXEGWIFEFHK-CFRMEGHHSA-N 450.451 5.153 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)OC)cc4C)c3C)S2)cc1 408949236 AENKEHUQBBYOJJ-BUVRLJJBSA-N 489.597 5.479 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 408959592 BPLKDYHUNXRAST-KFRSRXFSSA-N 472.614 5.326 30 40 JKEB O=C(/C=C/Nc1ccc(Br)cc1Br)c1cccc(Br)c1 409060460 VNLZFYDAKGTKCL-VOTSOKGWSA-N 459.963 5.783 30 40 JKEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cccc(OCc4ccccc4Cl)c3)n2)cc1 409071438 JZIFAUXYZOVPGF-DHRITJCHSA-N 464.934 6.397 30 40 JKEB Cc1c(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccc(F)cc1 409081528 PTTJGRRPJHXXSR-QEDWYNRJSA-N 483.656 7.972 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3)cc2Br)C1=O 409095617 IBRJEJBUVAXTPZ-UDWIEESQSA-N 474.376 5.649 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)CC)c2ccccc12 409314649 GQQRYZUUTUJFHE-DLBZAZTESA-N 479.422 6.480 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 409315769 WTIYCPCIJSLJOL-MRXNPFEDSA-N 453.384 5.155 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(CCC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409343132 DNHLCUYUCGQGEC-KGENOOAVSA-N 474.047 6.267 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cc2ccccc2o1 409347853 REXHWQXPEZVFGB-UHFFFAOYSA-N 493.803 6.568 30 40 JKEB Cc1cc(/C=N\c2ccccc2Br)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409386001 PPUNRSZBLKZNID-MSXFZWOLSA-N 457.393 6.246 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)O 514287795 ANMSZKXWXLXXHA-NIQKYZHISA-N 450.663 7.304 30 40 JKEB biogenic,in-vitro Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1F 1531192241 RHRJCOYWVGKODP-MUXKCCDJSA-N 495.396 5.885 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)c(Cl)c1 1531297548 GBEKOPHCMMNOPN-AZRQGOPLSA-N 476.802 5.824 30 40 JKEB COc1cccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 626738 HMOZUZWZQXGWHJ-DEOSSOPVSA-N 461.558 5.051 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 678979 FOORBQMDFHFEIA-IQGLISFBSA-N 481.976 5.282 30 40 JKEB COC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2C)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 830373 AVDLOPJYHSRXKS-KWWFCQITSA-N 462.549 5.237 30 40 JKEB C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(OC(F)(F)F)cc3)nc21 2186346 GUTDMDNVNPCWKG-SFHVURJKSA-N 487.507 5.574 30 40 JKEB N#Cc1c(NC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 2286492 CHILUWNYVQCYJT-UHFFFAOYSA-N 495.876 6.205 30 40 JKEB N#Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)sc2c1CCCC2 2726376 XXAJCMXAHUJTND-UHFFFAOYSA-N 498.029 5.156 30 40 JKEB CCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc1OCC 2753244 OZZOEVAEIHQAHX-CPNJWEJPSA-N 475.408 5.837 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1Cl 8439964 LSUAUGWTOXEBTG-UHFFFAOYSA-N 455.970 6.671 30 40 JKEB Clc1ccc(COc2ccc(/C=N/NCc3ccccc3Cl)cc2Br)cc1 8811330 PKMIQMFJETZMNX-BRJLIKDPSA-N 464.190 6.459 30 40 JKEB CN(C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)C1(C#N)CCCCC1 8899709 CWLIZIPDWSAVCF-UHFFFAOYSA-N 489.626 5.790 30 40 JKEB COc1cc(C(=O)/C(=C/c2ccccc2[N+](=O)[O-])c2nc3ccccc3o2)cc(OC)c1OC 9053230 MPWPCPNORHCEBP-ATVHPVEESA-N 460.442 5.185 30 40 JKEB Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1I 9196511 UJXNFUKMXZHRDW-BHGWPJFGSA-N 498.195 6.129 30 40 JKEB Cc1ccc(Cl)c(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1Cl 9284609 UUTGUKNJBCDNIN-UHFFFAOYSA-N 455.370 6.014 30 40 JKEB Cc1nn2c(c1-c1ccc(Cl)cc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(OCc2ccccc2)cc1 9427085 AELPYMCAYVQUFT-GDLZYMKVSA-N 496.010 7.113 30 40 JKEB CC(C)=Cc1ccc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1 13574772 NIJJHJYCFUQOHQ-ZRDIBKRKSA-N 459.596 6.512 30 40 JKEB COc1cccc(-c2cc(-c3ccccc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1OC 13575961 RBRHBOPOPPTOIL-UHFFFAOYSA-N 470.510 5.759 30 40 JKEB COc1ccc(C(=O)/C(=C(/S)Nc2cccc(C)c2)[n+]2cccc(Br)c2)cc1 16035376 WMRQZRCDMNMLOR-UHFFFAOYSA-O 456.385 5.105 30 40 JKEB O=C1CCCC2=C1[C@H](c1cccc(F)c1)c1c(O)nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 17155070 BEKPITIPXQVYGZ-IBGZPJMESA-N 478.505 5.086 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1cccc(Cl)c1Cl 18180974 HPZNLZJVTGUMSG-FQEVSTJZSA-N 483.317 6.699 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Br 18254825 FRBUQWPCNHONOX-MHWRWJLKSA-N 484.202 6.212 30 40 JKEB Clc1c(Cl)c(Cl)c(O/C(=N\C2CCCCC2)NC2CCCCC2)c(Cl)c1Cl 22057109 HPWKCAPOCFTZCW-UHFFFAOYSA-N 472.671 7.943 30 40 JKEB in-vitro Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N(/C=C/c3ccc(Cl)cc3)C(C)(C)C)NC2=O)c(C)c1 30750516 WGMDMPXUENDGLZ-IWGBCORSSA-N 485.053 5.559 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1 33472398 PPEZKSNWCMMYOU-UHFFFAOYSA-N 457.559 5.183 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccccc1 59426428 FIVAJQOYQPZZJV-RVOSABIYSA-N 455.366 7.043 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1OC 59484274 IPKOVTPOVQBHPT-MFKUBSTISA-N 460.515 5.849 30 40 JKEB O=C(NC1CCCCC1)c1c(/N=C\c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 100433441 UCMDQEIQXVBTCS-FSGOGVSDSA-N 472.654 7.019 30 40 JKEB CCCCCCCCCCCCCC(=O)N[C@H](C(=O)OCC)[C@@H](O)c1cccc([N+](=O)[O-])c1 100538225 UTGOKSDBEANMKG-ZEQRLZLVSA-N 464.603 5.377 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 102490327 ZGJAUSMKQOILCD-LFVOPCPISA-N 466.515 5.132 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccs1 102694525 ZGHJJRPNROMASK-NXLSWJSLSA-N 477.582 5.094 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102865681 BTVAOMGLNUGRHS-GHNGSUTGSA-N 475.353 5.475 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 102932427 YQUIKXYQJMHPDQ-ZHHPLPSFSA-N 486.549 5.330 30 40 JKEB S=c1n(-c2ccccc2)s/c(=N\C(=N/c2ccccc2)c2ccccc2)n1-c1ccccc1 104161307 MTGNIZUYHSUVDH-RZEXXKRKSA-N 464.619 6.738 30 40 JKEB CCCCCCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408538596 ADQNKJFHKDNPDJ-CJLVFECKSA-N 473.038 6.898 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccccc1F 408587709 ADNFCLZRTFXUBL-BRJLIKDPSA-N 489.297 5.635 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccccc1 408730367 QCYVMFUDNNTJDG-XYGWBWBKSA-N 458.583 6.173 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCC(C)C)c3ccccc23)S1 408737357 CKGYDRKPGXGTEY-QRVIBDJDSA-N 450.991 6.728 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1ccc(C(C)C)cc1 408795008 UJIXVJSRAJJDSK-ZKEFIBFISA-N 473.598 6.150 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 408879791 FPWJMZALZZAQLC-UUYOSTAYSA-N 468.937 5.958 30 40 JKEB COc1ccc(C(=O)Oc2cc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)ccc2OC)cc1 408892559 CNECUICOCCRSNM-HAHDFKILSA-N 474.538 5.123 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1OCc1ccc(Cl)c(Cl)c1 408894667 KFIGULKZGXNTRA-XKZIYDEJSA-N 499.419 6.781 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C1=O 408917034 LCYLCIHVIPWBFH-XDHOZWIPSA-N 472.360 5.015 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cccc(C(=O)OC)c4C)c3C)S2)cc1 408954384 SSUXYKIENWTXOR-BUVRLJJBSA-N 489.597 5.479 30 40 JKEB Cc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1sc2c(c1C#N)CCCC2 408994245 YLYACVLCNPWJKU-LQKURTRISA-N 488.638 5.372 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2)o1 409049578 WSPQLFJVGRPLCE-FIXRXZRXSA-N 478.935 5.826 30 40 JKEB CCOC(=O)c1c(/N=C/c2cccc(OC)c2OCc2ccc(Cl)cc2)sc2c1CCCC2 409078488 HZZQSASYQAJPPQ-RWPZCVJISA-N 484.017 6.795 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1OC 409080810 OIXXEPCVAFDGIH-TWDJDDHFSA-N 456.995 6.173 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 409289417 MMHYETCWSPFTIR-UHFFFAOYSA-N 495.333 5.507 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409358370 FEJLSTUXDBFGKY-UHFFFAOYSA-N 487.094 6.405 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccccc2)c(Cl)c1 409403573 MTKBVFKKUIPHCX-UHFFFAOYSA-N 465.940 6.178 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(Cl)cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409408197 JGYLPPCBBMNVFK-UHFFFAOYSA-N 493.950 6.127 30 40 JKEB C=CCn1c(C)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531093943 BNCUGILPIZJBRN-DICXZTSXSA-N 477.406 5.788 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531318317 JDTZTXQKPRIKLS-TXMABLNQSA-N 488.385 5.720 30 40 JKEB CC(C)OC(=O)COc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385214 RWNQWSGUJGATTD-FDAWAROLSA-N 491.547 5.429 30 40 JKEB COc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1 1460948 ISZCDMOJYBIGBG-AHKZPQOWSA-N 477.516 5.321 30 40 JKEB Cc1cc(C(C)(C)C)cc(C)c1SCCc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 1813498 FCSPLBHOFZPWNK-UHFFFAOYSA-N 463.623 6.014 30 40 JKEB COc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S 1880109 MBZWDDRBXCMJBL-DJKKODMXSA-N 468.174 5.023 30 40 JKEB O=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2ncn1/N=C/c1cccnc1 2180804 XPIAZDFJRXSYJS-WKULSOCRSA-N 460.522 5.012 30 40 JKEB Brc1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c(Br)c1 3039271 JITNOPAVLPAHKV-ZVHZXABRSA-N 490.195 6.059 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1c(Cl)cccc1Cl 3063978 QVUWKGRGRUSZQE-OOAXWGSJSA-N 494.161 6.408 30 40 JKEB Clc1cccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)c1Cl 3113186 FSHFAPWTJRUCNJ-YCPBAFNGSA-N 490.140 7.043 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc(OCC)c1OC 3769542 JQPCZFSLWWUKMT-YBFXNURJSA-N 463.983 6.021 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nccs2)cc1OCC 8384145 ABSAKQXAWVHSFT-NRFANRHFSA-N 482.533 5.253 30 40 JKEB C=CCc1ccccc1OCCn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21 8587007 GEFKKQQTZBEANY-HSZRJFAPSA-N 469.560 5.499 30 40 JKEB CCOc1ccc(C(=O)/C=C2\Nc3ccccc3N\C2=C\C(=O)c2ccc(OCC)cc2)cc1 8666359 DKYDIXRFERKMLU-WTHRLWDASA-N 454.526 5.855 30 40 JKEB C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C(=O)c1cc2ccccc2[nH]1 8781386 GISMOUNDLBUACG-CQSZACIVSA-N 451.473 6.484 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 9239774 YGTPGKJTJUTAEA-IBGZPJMESA-N 466.515 5.288 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9270550 ISUGXEQYKHHJIK-HXUWFJFHSA-N 468.962 5.595 30 40 JKEB Clc1nc2cc3c(cc2cc1/C=N/Nc1ncnc2scc(-c4ccccc4)c12)OCO3 9291513 NZFNHJDTRQYTKC-OXUBWTJQSA-N 459.918 5.735 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc(Cl)c3)C2)[C@H]1c1ccc(C)cc1 9302040 LXWUTJPNYQRFIK-ONOMSOESSA-N 471.000 6.959 30 40 JKEB CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Oc2ccccc2)cc1 9482831 KEDLHCOZJNNAFL-GDLZYMKVSA-N 498.648 6.631 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2ccc(C(C)(C)C)cc2)SC1=S 9678973 CGYFKXZWAMWYRV-JWGURIENSA-N 488.074 6.483 30 40 JKEB Clc1ccc(CN/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 10118718 JGEXXUQHUPGTRY-LGJNPRDNSA-N 464.190 6.459 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1ccc(Br)o1 12278543 NDIBGLUCOTWXKN-IZZDOVSWSA-N 451.651 5.606 30 40 JKEB COc1ccccc1-c1cs/c(=N\c2ccccc2Cl)n1/N=C/c1cc(OC)c(O)c(OC)c1 12619505 PNMCGCCEGQRQOG-CJVXNKBJSA-N 495.988 5.716 30 40 JKEB CC1(C)CC(=O)C(=CNc2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)C(=O)C1 13062617 PPQKURWMMVPNKG-UHFFFAOYSA-N 467.374 5.048 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccs2)c1 13570691 QSPGSSOYGRWJRI-NRFANRHFSA-N 476.579 5.766 30 40 JKEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(C#N)c1C 14274783 GKGWJOKXVOZXFT-UHFFFAOYSA-N 494.381 5.408 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\[C@H](C)c1ccccc1 15946591 RRLVJXZLFWVVNF-OQCZVDJPSA-N 453.633 5.899 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2OCC(=O)NC)C2=C1CC(C)(C)CC2=O 16681471 DVFDRZUXEAATHT-UHFFFAOYSA-N 499.051 5.170 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 16734156 PREJAPNFMPUIEN-GMAHTHKFSA-N 469.965 5.276 30 40 JKEB CCCCC1CCC(c2nc(C#N)c(N/N=C/c3cc(Br)c(O)c(OC)c3)o2)CC1 27562606 ZNRVAGIYWAMRFW-DHRITJCHSA-N 475.387 5.933 30 40 JKEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 32634604 DXNSUOMBJDYLHK-OQANTQSMSA-N 493.050 5.232 30 40 JKEB CC(C)n1cc(-c2c(C(=O)Nc3ccc([N+](=O)[O-])cc3)oc3ccc(F)cc23)cc(C#N)c1=O 32913482 SWMZDLKUPWGYKB-UHFFFAOYSA-N 460.421 5.014 30 40 JKEB Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])cc1C 33909126 XZARHQFHUNZYQV-DADJGAKYSA-N 495.560 7.280 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3)nc(N)c1[C@@H]2c1ccncc1 44973635 UPYOPBIALGHDMB-LJQANCHMSA-N 461.566 5.086 30 40 JKEB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccccc1C#N 59186115 USFJJOHMXKLEKG-JMIUGGIZSA-N 450.416 5.657 30 40 JKEB CCCCCCCCCCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 97949588 NFXPFGWLTNJDSQ-UHFFFAOYSA-N 499.681 5.075 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 97954047 HKPGIDHCVOXYJX-QHCPKHFHSA-N 478.054 5.519 30 40 JKEB CCCCCCCC1CCC(C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(C(=O)OCC)cc2)CC1 97995699 KCGNXQRHQZPDEL-JGZAQREWSA-N 486.697 6.500 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)O)C2=O)cc1OC 101014930 OLYLREVYMHJZEN-JEBFFPNQSA-N 479.664 5.887 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(C)o3)cc2)c1 102695411 GYISIHUXIQBZSZ-CZNAVJSXSA-N 483.520 5.690 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccs1 102713499 ZZUHVWKGPHOVKA-SBXHHDGASA-N 477.582 5.094 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(C)o3)sc2c1 102890269 VFFMYHFGLSCGOW-WOOAAIBNSA-N 450.541 5.448 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)S2)cc1 107784229 BMJUEZLKUOGIJE-XYGWBWBKSA-N 485.609 5.775 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OC(C)C)c(OC)c3)S2)cc1 110889838 YJDNPPCLILBVMB-XDHOZWIPSA-N 491.407 5.535 30 40 JKEB C=CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2Cl)c(OC)c1 226336098 QTLRWBVNQHHGGU-CMDGGOBGSA-N 484.717 5.275 30 40 JKEB N#CCOc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408634965 VWDRTLKUKHZPLG-MOSHPQCFSA-N 463.902 5.663 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3cccc([N+](=O)[O-])c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408721946 BPPONTIPQORJPZ-MFKUBSTISA-N 458.499 6.607 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OCC)c2)cc1 408733770 QDFHXOMABPTKMF-LQKURTRISA-N 479.985 7.322 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Br)cc4C)NC3=O)c2C)cc1 408782238 GATXXXGVGHBQTC-XKZIYDEJSA-N 480.431 6.365 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408797719 SZOJHEDXOMNMJE-OAQYLSRUSA-N 476.326 5.451 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)S1 408861060 LXOQGCSRXFLTPH-QFEZKATASA-N 485.565 5.355 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC(C)C)c(OC)c2)C2=C1CC(C)(C)CC2=O 408925711 SJQDWVWIYCHRGZ-UHFFFAOYSA-N 465.634 6.188 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc(Br)c2O)S/C(=N/c2ccccc2)N1C1CCCCC1 408927869 SQHFBCBDAWXEJZ-XOVMAZANSA-N 491.838 6.745 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1OCC 408928185 WYDPOUWLRYXQPO-SPENCLSHSA-N 462.615 6.587 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408935746 DOUSWOVYAPVKOV-OXWUDKEFSA-N 472.632 8.514 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1OC 408936654 HCXYLZORCJRGQL-AKVPOSQESA-N 458.989 7.324 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(O)c(I)c1 408963949 DVZBSVGRTRSQAC-NTUHNPAUSA-N 491.137 5.195 30 40 JKEB CC(C)(C)[C@@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)c1cccc(Br)c1 409001470 INZIGZQVGVKGHU-AWEZNQCLSA-N 493.217 5.219 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc4ccccc34)c2C(=O)NCc2ccco2)C1 409078800 IEPCSMPOPXQLRE-KWMKVIAQSA-N 470.638 7.326 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc1 409086363 ZHYCIDHEYCKECO-MQRLXVCBSA-N 460.599 6.958 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409200682 JRQDBWGIXVSBJF-AFUMVMLFSA-N 453.336 5.534 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C2=C1CCCC2=O 409217762 BGILNVZJHJKJLN-UHFFFAOYSA-N 490.987 5.401 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccccc2OCc2cccc([N+](=O)[O-])c2)S1 409223969 GXAJMXAMFJGDAX-LPYMAVHISA-N 479.945 6.027 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Br)c1O 409232075 GVRNYKZHCRBDGX-WNEPPRNQSA-N 477.380 5.186 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409245637 WVGXXBCLTORVNS-KGENOOAVSA-N 454.954 5.349 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(Br)o1 409278926 GHIAHDTXBOHHID-UHFFFAOYSA-N 479.172 5.444 30 40 JKEB CCOc1c(OC)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409281563 MYNCZHQXBIQXFH-UHFFFAOYSA-N 499.523 5.116 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccn2)c1C 409327439 TZJRDNUOFADTFW-UHFFFAOYSA-N 492.421 5.495 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409360857 NSNRIXAMPVREGQ-UHFFFAOYSA-N 452.649 5.752 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C 504568057 QLNPHOFFQQFVKE-SQAPQNDCSA-N 484.809 9.808 30 40 JKEB CC[C@H](C)Oc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531197997 RJOCNYDHOYXJID-ASBHVJNYSA-N 490.829 6.169 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccccc2F)c([N+](=O)[O-])c1 1531384481 HTXQGKSEJDOBRF-OCSSWDANSA-N 494.482 5.572 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2 663328 RLPGOHKHSWOWAK-UHFFFAOYSA-N 484.528 5.792 30 40 JKEB aggregator O=C(O)C[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 704225 VMGNIBOYGUIGBR-YKSBVNFPSA-N 475.928 5.177 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1Br 1077459 MCRPYSHVTPXKKF-WINIVTDRSA-N 489.413 6.746 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 1438888 ZHWGMJDUQZGFAC-NRFANRHFSA-N 457.368 5.775 30 40 JKEB CCCCc1n[nH]c(=S)n1/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 1918432 KGQICCXKAMOAGE-WYMPLXKRSA-N 479.389 5.700 30 40 JKEB COc1ccc(C(=O)Oc2c3c4c(noc4c4ccccc24)C(Oc2ccc(Cl)cc2)=CC3=O)cc1 2323776 ZSTSSUGIERYRPX-UHFFFAOYSA-N 497.890 6.478 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2337529 SFJKJVWUGIRDGA-UHFFFAOYSA-N 482.915 5.446 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1 2368574 OYCIQOHESAVAAI-OKCVXOCRSA-N 462.557 5.733 30 40 JKEB CN(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)cc1 3108860 DRQPPIQAPVCVFB-WYMPLXKRSA-N 481.306 5.688 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1 3226675 UKOOOMQNEKKUKM-UHFFFAOYSA-N 467.344 5.267 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1C#N 3666814 YBYZIOXQMAEMIM-MFKUBSTISA-N 469.566 5.736 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 6157019 RITAZQKSDVXVNM-UHFFFAOYSA-N 469.541 6.166 30 40 JKEB CCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162529 UELAMTFGTHSVQT-MHZLTWQESA-N 489.612 5.702 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(S[C@@H](C)C(=O)Nc3ccccc3C)c2C#N)cc1 6246178 KMACNJOPWCDWJT-NRFANRHFSA-N 493.632 7.032 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ncc(C)s2)c1 8709637 DLSFEJPCQAUPMJ-UHFFFAOYSA-N 482.414 5.392 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 8743523 WWMFGKMTHKXICA-NRFANRHFSA-N 487.339 5.860 30 40 JKEB CCOc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)cc1OC 9045271 BXIGIXWIHTYSOI-HXUWFJFHSA-N 473.569 5.462 30 40 JKEB biogenic CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc(Cl)c1C 9280211 ZZQCOPQTYAQGJY-BWAHOGKJSA-N 488.798 5.725 30 40 JKEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(F)cc1F 9506891 SLQWFHUMKLQDEG-DLDCJQESSA-N 461.534 5.122 30 40 JKEB COc1ccc(-c2nsc3c(SCC(=O)Nc4sc(C)c(C)c4C#N)ncnc23)cc1 12475856 XPADWEMLUFPGBA-UHFFFAOYSA-N 467.601 5.043 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(c3cccc(C)c3)C1=O)S2 13286305 RPDCSWYGZVJABP-SMTACHQSSA-N 477.586 6.321 30 40 JKEB C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC 15082317 HKRQYDSAHNQJFK-MRXNPFEDSA-N 453.491 5.300 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Cl)c1Cl)Nc1ccc3ncccc3c12 15304936 PHSZLRAMRLIBSO-JYRCXFKTSA-N 471.387 7.609 30 40 JKEB COc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1Br 16226567 WTYKASBVVLJCMY-ZMOGYAJESA-N 475.180 6.267 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1cccc2ccccc12 20195837 KOFRNQFPUBKNDD-ZCTHSVRISA-N 470.569 5.958 30 40 JKEB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 22536041 QZAUQAPCBZGHRT-VIFPVBQESA-N 454.404 5.187 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1 59102920 VEWZYYVYCQGFFG-VWLOTQADSA-N 483.674 7.256 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3C[C@@H]12 59415258 PQXKKJUUOLVXHQ-CVLVFTNCSA-N 463.449 5.430 30 40 JKEB biogenic CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)c3ccccc3Sc3ccccc3C#N)n2)cc1 69981818 SDQQAZKCCLKQKZ-KRWDZBQOSA-N 498.633 6.282 30 40 JKEB Cc1ccc(-c2noc(C3CCN(c4oc([C@@H]5C[C@H]5c5ccccc5)nc4C#N)CC3)n2)cc1 96346472 PIKGJQSJXWDLMR-FCHUYYIVSA-N 451.530 5.560 30 40 JKEB Cn1/c(=N/N=C2SC(=N\c3ccccc3)/C(=N\c3ccccc3)S2)sc2ccccc21 97944567 BTWYDZSZOUOUSJ-IFILPDQPSA-N 459.625 6.352 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc2cccc(OC)c2o1 101191478 CXPOSUMCSFXZJD-UHFFFAOYSA-N 454.939 5.270 30 40 JKEB CCCCCCCCCCCCCCCCCCOC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1 102056794 QUHBQXLXLANKRZ-UHFFFAOYSA-N 458.643 8.494 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3)cc2)c1 102715331 KBCVNPVZTMZKRB-TXTDGAROSA-N 490.559 5.591 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102873940 KGZUFTDTFQZXMA-HFEWCJDKSA-N 485.521 5.448 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 102878908 NIDPPYMVSARSGL-JBCNATCCSA-N 478.476 5.209 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccncc3)cc2)c1 102897162 ADSGQUZNJYYBLX-ZHHPLPSFSA-N 483.549 5.052 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccc2)cc1 102929762 AYTDPVWIHNMCMK-BUANBSPESA-N 470.550 5.548 30 40 JKEB CCOC(=O)c1c(C)oc2c1/C(=C/Nc1ccc(I)cc1)C(=O)c1ccccc1-2 103722181 VDQXKUREHSNQTB-PDGQHHTCSA-N 499.304 5.686 30 40 JKEB CC(=O)O/N=C(/C)[C@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C 118918369 FVBBCEGWZXAGFB-LRWQTBPQSA-N 491.628 5.861 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118922808 WMRKFMWOYVBVCT-ZYNIMFEESA-N 460.746 8.991 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 408596466 ZMIZVIILUUDPET-MUFRIFMGSA-N 471.354 6.604 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)S2)cc1 408759876 NIAVRYCGBBGESW-XKZIYDEJSA-N 477.973 5.558 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 408816734 MCSNVZGJKZBYEN-FMCGGJTJSA-N 461.949 6.374 30 40 JKEB Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C 408913203 UCRUHKMDLHACBO-KCSSXMTESA-N 466.625 7.319 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408914194 XJOYFIRISVPBIB-GATIEOLUSA-N 480.735 6.589 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3cccc(C)c3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408914870 YICNYLJDMWNWRG-XKKKLVHJSA-N 479.649 7.239 30 40 JKEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl 408926202 VZWFEMMELSZLGU-BHGWPJFGSA-N 491.287 5.843 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)cc1 408951348 ITKRCPIXPOIKNF-NMSBTPMHSA-N 465.578 6.290 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccccc3OCc3ccccc3)sc2-c2ccccc2)cc1C 408976506 RESSWJIMTWFMPE-UZWMFBFFSA-N 489.644 8.119 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c2C#N)C1 409077865 AOWQUWGAIWEBCL-DPNMHVQBSA-N 494.664 7.115 30 40 JKEB CCOC(=O)COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OCC 409077868 APVGGBFWJXFTJF-OVNWTWFZSA-N 468.619 5.862 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(OCC)c(O)cc2Br)S/C1=N/c1ccc(Cl)cc1 409077934 GLBIVAUTTWIMFZ-JXQPYYAVSA-N 495.826 6.221 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC 409078011 GINLMZAZTDGEQY-ZRDURMIVSA-N 491.012 7.112 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=C2\C(=O)ON=C2c2ccccc2)cc1 409079505 GJMLPKHATDUBIC-UNOMPAQXSA-N 488.348 5.414 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409174584 VBMDSKPZROJWQB-HXJASHHUSA-N 456.951 5.634 30 40 JKEB COc1cccc(/C=N/c2ccc(Br)c(Cl)c2)c1OCc1ccc(C(=O)O)cc1 409187017 KWXIBLKLUGUDFH-BRJLIKDPSA-N 474.738 6.139 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1C(C)C 409208303 CARIJSLYWXVJEG-MMPDNZJGSA-N 462.207 5.006 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409215657 CZOMXAOFHRJBCU-UVHMKAGCSA-N 458.341 6.728 30 40 JKEB CCOc1cc(Br)c(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409240126 OPEMUKOZOABONB-GIJQJNRQSA-N 481.799 5.710 30 40 JKEB Cc1cc(N2CCCCC2)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409278606 DYOKKQWHSQUURM-UHFFFAOYSA-N 467.411 5.463 30 40 JKEB Cc1cccc(COc2cccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2)c1 409280468 JIDJTMKRUMYRRI-UHFFFAOYSA-N 485.543 6.579 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(O[C@H](C)C(=O)O)c2)cc1C(C)C 409292571 DZMFJZZBYSOCBV-LJQANCHMSA-N 499.567 5.238 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(C)(C)C 409294039 KSOGMQJWMNOITE-UHFFFAOYSA-N 496.051 6.803 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1c(C)cc(C)cc1C 409337494 VRLCULUQBPQHME-JZTMWMQOSA-N 464.612 6.074 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cc2cc(Br)ccc2o1 409350634 SDYCNMSTTWNDJK-UHFFFAOYSA-N 497.418 5.933 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409360723 MXHMMQWIYGXAIP-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H]1c3ccccc3C(=O)N1c1ccc(C(=O)c3ccccc3)cc1N2 659883 LPSMDXAEZSJUBA-SLGOVJDISA-N 496.566 6.445 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(OC)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 663182 ZKZLVXJWYPNAOH-OCSSWDANSA-N 468.509 6.270 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(F)c2)cc1 1411035 HUCBYHRHFBNAMN-SANMLTNESA-N 484.527 5.527 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2230604 IJYIJFZAQKLOKM-UHFFFAOYSA-N 457.599 5.195 30 40 JKEB CCCCCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1CC(C)(C)CC2=O 2279395 WIAUBWCQWOQWJH-UHFFFAOYSA-N 461.690 7.733 30 40 JKEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2Oc2ccc3ccc(=O)oc3c2)cc1C 3371534 CXXHSJWHVPSEBY-XMMPIXPASA-N 497.532 5.184 30 40 JKEB CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3sc(C)c(C)c3C#N)c2c1 6844210 CHGUETUDEUUIRH-UHFFFAOYSA-N 476.602 6.279 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1cccc2ccccc12 8408165 RISJGDNGYQCHIY-WPWMEQJKSA-N 480.589 6.627 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@H]3c2cccnc2)cc1 8964786 UMIGXZBJCSTTLB-RCRUUEGKSA-N 481.596 6.037 30 40 JKEB biogenic Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 9053581 FMQSUVLCHALOFP-NFQMXDRXSA-N 463.537 5.550 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)sc2c1 9357746 CIUBYOLJYKSGOB-JLCFBVMHSA-N 488.590 5.773 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 9413341 WZVBFTGZFFDJDE-VWLOTQADSA-N 466.493 5.484 30 40 JKEB Cc1cc2c(cc1C)N[C@@H](c1cc(/N=N/c3ccccc3)ccc1O)C1=C(CC(C)(C)CC1=O)N2 9471433 YAVARXSYGGSVEI-JAVXYERYSA-N 466.585 7.646 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)cc1 12652112 DDJHARLJBVWVGC-AREMUKBSSA-N 458.945 6.169 30 40 JKEB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCC/C1=N\c1ccc(Br)cc1 13302111 YTTFXDSWKZWYIY-PTGBLXJZSA-N 455.183 6.894 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567804 JAPDDHCEOZPZNV-MRXNPFEDSA-N 469.965 5.530 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccs1)[C@H]2c1ccco1 14606321 QWRVIUXSOFZEJQ-VWLOTQADSA-N 461.587 5.274 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2Cl)cc1OC 15920261 YURDIQNCODRSCW-QFIPXVFZSA-N 483.973 5.240 30 40 JKEB COC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccc(OC)c3OC)sc3c2CC[C@H](C)C3)cc1 15945892 IKIIIYMXKBBMFA-SSVJFZKPSA-N 492.597 5.680 30 40 JKEB O/N=C1\CCCCCC[C@@H]1N1CCC(CCCC2CCN([C@@H]3CCCCCC/C3=N\O)CC2)CC1 16137908 ZVIRSQBVIUCSIQ-JHSHQLCESA-N 488.761 6.687 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)cc1 16713794 SOSWZYPHTUVDJB-HSZRJFAPSA-N 471.981 5.298 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20081069 XMZIDHBPLVDHOT-NDEPHWFRSA-N 498.623 5.412 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)cc2)c2nc3ccccc3nc12 97998492 XKBRTSWNUIBJGK-UHFFFAOYSA-N 460.578 6.072 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1Cl 100149520 RACOVEROTVCVLO-JJIBRWJFSA-N 475.317 5.216 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(O)c3)N(Cc3ccccc3)C2=O)Sc2ccc(OC)cc21 100200513 LJBDQXPVGDOCBG-SCMILFJUSA-N 489.622 5.965 30 40 JKEB C=CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OCC 107634022 FWLWTKRHWLFWAV-FMCGGJTJSA-N 467.747 5.055 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 169617848 XTVOSYJRNTXNGU-QESYRGTOSA-N 485.367 5.112 30 40 JKEB O=C(COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1)Nc1ccc(Cl)cc1 408527752 BQAIBBXEPFYXPR-BKUYFWCQSA-N 498.391 5.903 30 40 JKEB COc1cc(/C=N\c2ccc(C(C)(C)C)cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408540961 ABLNTJFNEQFWCQ-QXPFVDMISA-N 484.640 6.948 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408594603 UGBTYLBSBPMFRK-DHRITJCHSA-N 485.880 5.685 30 40 JKEB COc1ccc2c(c1)-c1nc(/N=C/c3ccc(OCc4ccccc4Cl)cc3)sc1CC2 408722056 CRDNOGJXKXXIKJ-RWPZCVJISA-N 460.986 6.900 30 40 JKEB C=CCO[C@H]1C=CC=C[C@@H]1C(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O 408737409 PJFBADYPCQVAGN-DQEYMECFSA-N 494.595 5.531 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)c(C)n1-c1ccc(N(C)C)cc1 408744451 ZXZYFXZPXWVHQJ-XKZIYDEJSA-N 495.446 5.814 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1cc(Br)ccc1OCc1ccccc1 408754946 XEBDMWSUXYMRDB-FYJGNVAPSA-N 499.817 6.573 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Br)cc4C)NC3=O)c2C)cc1 408766970 XWTPDNRBWLRHOQ-UCQKPKSFSA-N 494.458 6.619 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1cccc2ccccc12 408856364 GFSFVWYQQOFTPL-QQXSKIMKSA-N 484.552 6.458 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408872468 DWVMDZZJMLMGHV-YSURURNPSA-N 495.160 5.354 30 40 JKEB O=C1/C(=C\c2ccc(Br)o2)S/C(=N\c2ccccc2)N1CCc1ccccc1 408906635 COOYJCIPOOGKOO-IOXQEOSBSA-N 453.361 5.889 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1cccc(I)c1 408912692 ROUCOKKDTNKMKA-MTJSOVHGSA-N 460.275 5.053 30 40 JKEB O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 408983239 GOANTDJIIKCPBI-JMIUGGIZSA-N 469.280 5.825 30 40 JKEB CCOc1ccc2nc(Sc3ccc(/C=C4\SC(=Nc5cccc(C)c5)NC4=O)o3)sc2c1 408993851 XGOHIJADYIENMD-MOSHPQCFSA-N 493.635 6.639 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC)cc2OCC)C1=O 408997893 OZZDXVLQIGKHCP-MOSHPQCFSA-N 473.978 5.681 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cc3)c2C)S/C1=N/c1ccc(Cl)cc1 409080372 NIPXGPUJZMRAHF-WFFFFOTMSA-N 464.034 7.070 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc(Cl)c(Cl)c3)c2C#N)C1 409086003 PQHSOHRWWTZIOB-DMKVLWIMSA-N 497.491 8.407 30 40 JKEB CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCCc3ccccc3)C1=O)OCO2 409097279 LVFHCQDBPIHNST-YTYDTYSUSA-N 486.593 6.051 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1 409101238 SFXXZFRMNQAFQK-BHGWPJFGSA-N 491.729 5.439 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1 409201332 LOOKRGDGOSPFCU-STBIYBPSSA-N 474.398 7.503 30 40 JKEB COc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409214425 SYJHOYMMSRFVEW-LGJNPRDNSA-N 487.781 6.188 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409361547 DDYDEPIYTWHEGZ-DEOSSOPVSA-N 491.661 5.193 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cn1 409402001 FXMFVIVGPKORKQ-UHFFFAOYSA-N 497.898 5.695 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)c(C)c2)[C@H](C)O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037875572 UVMOTLCYVOULTA-HGXGVQFASA-N 485.064 7.544 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)N1CCOCC1 1057432 VDMLFVUBIPTCRK-FOKLQQMPSA-N 466.415 5.305 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)c2C#N)C1 2092932 DPDWBJUKNIVGST-UONOGXRCSA-N 465.446 6.874 30 40 JKEB CN(C)C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@H](CC(C#N)C#N)C(=O)c1ccccc1 2346168 LJSDVNGNHSUNGO-KCHLEUMXSA-N 463.581 5.383 30 40 JKEB Cc1ccc2nc(-c3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3O)oc2c1 3112985 BATLQHXCIBYIPW-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB CCCN(CCC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1 3144086 BTWLVOLQOOAUKJ-SANMLTNESA-N 465.634 5.767 30 40 JKEB Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Cl 3321418 YNEVFEYQBQEPPL-HNNXBMFYSA-N 492.069 6.698 30 40 JKEB Cc1cccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)c1 4108263 WAJVNGFWFPRMBJ-NPGCFZLRSA-N 470.063 6.955 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(Cl)cc3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21 4109149 ZUFQSORZTKPXPO-JXAXBCJLSA-N 465.987 6.224 30 40 JKEB CSc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 4636600 XHSOXKKLXRAJSS-RBTNQOKQSA-N 498.623 6.548 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1O 6600356 WKSHJHCAEWRSAV-MUFRIFMGSA-N 487.353 7.103 30 40 JKEB COc1ccc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 8832431 RFGUYWNZLDIROX-HYJLXUOHSA-N 473.436 6.194 30 40 JKEB N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 8980309 WUJZXNGPNXNIRK-JOCHJYFZSA-N 490.007 5.093 30 40 JKEB CC(=O)Nc1cccc(/C(C)=N/n2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(C)c(C)c2)c1 12601073 JWPNJPCXNYJVOZ-BTJNDWFJSA-N 472.589 6.436 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 14133287 TVCJFRAVFSEPAR-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(Cl)c2)SC1=S 16733112 FZESIXKPDFNCMG-JCMHNJIXSA-N 496.057 6.369 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(C)cc1 28232765 AKXMHLZAIHHRRO-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(Nc3cccc(Cl)c3C)=NC2=O)cc1OC 33349645 NXPSVNMIXXWMPB-WOJGMQOQSA-N 491.794 5.514 30 40 JKEB O=C1/C(=C/c2ccc(O)c(Br)c2)S/C(=N\c2ccccc2)N1Cc1ccccc1 34894847 NESOAEXYHGXFKE-MZURAFEFSA-N 465.372 5.959 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 35164971 BOZFQUQPGAGQPN-MHZLTWQESA-N 496.563 5.315 30 40 JKEB O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646704 RXMHDCZQGIYCDR-WQRHYEAKSA-N 459.405 5.765 30 40 JKEB O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 59679381 ODBYJRRLUMISDT-LSHDLFTRSA-N 461.724 5.477 30 40 JKEB CCCCCCCCCCCCn1c(SC/C=C(\C)Cl)nc2c1c(=O)[nH]c(=O)n2C 97965047 QGKLMXRZIPVKNT-SAPNQHFASA-N 455.068 5.579 30 40 JKEB O=C(O)c1ccc(/N=N/C(=N/Nc2nc3ccccc3n2Cc2ccccc2)c2ccccc2)cc1 100668164 ZTUHDPVTXNHNFN-NOKXCCNCSA-N 474.524 6.340 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OCC)C2=O)cc1 100856144 ODVRJSIQJSITLQ-CLCOLTQESA-N 469.672 7.230 30 40 JKEB CCCCCCCCCCC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12 100943648 YFTNSXOMRPNSPL-URGPHPNLSA-N 461.606 8.191 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102509940 KZKKAQWAZXOGCZ-MOBKVPTQSA-N 474.969 6.193 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccs3)sc2c1 102890989 VAXXTFITBLZGBC-JBCNATCCSA-N 490.562 5.064 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 102926814 CORPKSYUUNWANC-CZNAVJSXSA-N 492.660 5.455 30 40 JKEB CCCCCCCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccc(C)c1 102932346 SVAIQKHUVOTCDW-UHFFFAOYSA-N 485.097 7.307 30 40 JKEB CCCCCCCCCCCCCCCCC/C(CC)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104145920 CRGWCYHOKLHLOA-VYIQYICTSA-N 476.662 8.942 30 40 JKEB C#CCOC(=O)c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 216832138 VVZHJUWWBGVIFJ-UHFFFAOYSA-N 458.135 5.524 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OCC 408540561 UABQBQOMQKNNMU-QJOMJCCJSA-N 469.025 7.284 30 40 JKEB COc1c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])cc1[N+](=O)[O-] 408720480 QYECIWQEGATPMF-XMMPIXPASA-N 473.485 5.974 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3ccc(Br)cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408723209 RCENQTOURLYJCR-CVKSISIWSA-N 492.398 7.461 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 408762126 JFXJTFUKIIQMKU-LPYMAVHISA-N 494.956 5.517 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N\c3ccc(I)cc3C)c2C)cc1 408780023 QDGMPVUFUMXMCH-QFEZKATASA-N 486.353 5.934 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)cc4C)NC3=O)c2C)cc1Cl 408860759 DNLJFOFYQMYMHO-JJFYIABZSA-N 470.425 6.909 30 40 JKEB CCOC(=O)COc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408908039 DGRCITRQGHVJJY-MBTHVWNTSA-N 497.016 6.225 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1 408910885 LTXMJFGXIJSOQP-MSXFZWOLSA-N 490.741 6.044 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccc(C)cc1 408911032 YEKAATSHYDYRTL-ZHUAHHRVSA-N 461.381 5.399 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408913659 MTSABXAIQBIIHG-UHFFFAOYSA-N 455.466 5.374 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 408914438 PWCZMBOJOKTBMM-UHFFFAOYSA-N 468.936 6.934 30 40 JKEB Cc1c(/C=N\Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1Cc1ccc(Br)cc1 408931429 LLBJSILGCQEOGG-NUJZUDFISA-N 486.335 7.225 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 409029359 AATUSRCOLZECOL-ZHZULCJRSA-N 459.951 5.337 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 409046845 RXWVCMFBEOQUBO-HIUVJMHLSA-N 451.773 6.057 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(N4CCCC4)cc3)c2C(=O)Nc2ccccc2)C1 409054188 HYDPIHLXXVXAQI-IKQNMSGQSA-N 485.697 7.502 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 409069294 WYISHOIKWOYRPM-LDADJPATSA-N 477.323 5.093 30 40 JKEB CN1c2ccccc2Sc2cc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)ccc21 409161289 MMJIANDKPSIESN-OKCVXOCRSA-N 499.661 7.133 30 40 JKEB COC(=O)c1ccc(Cl)c(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)c1 409308307 YAXNTIJICOYCET-UHFFFAOYSA-N 489.959 6.026 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)ccc1OCc1cccc(F)c1 409337635 WNCJVJRBULBIOE-OZACXRCISA-N 483.590 5.635 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 702701 WNXKQAZEMSSVQY-AHWVRZQESA-N 469.537 5.545 30 40 JKEB C[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 2335944 IMEZFMQJVFMPCR-CNOSZWPESA-N 452.377 5.456 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(Cl)cc1 2727293 MPWYBQIMDPLUOD-SBUREZEXSA-N 472.006 5.343 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2cccc(C(=O)O)c2C)c1O 3139720 KZOKTLKGJXAGQZ-DNTJNYDQSA-N 457.118 5.073 30 40 JKEB CN1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)S/C1=N\c1ccc(N2CCOCC2)cc1 9261488 VXOBTBHRXBOEJC-AGPWXHRDSA-N 479.605 6.063 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9361133 SBILHMIFLFITKB-RUZDIDTESA-N 496.588 6.261 30 40 JKEB CCCC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccccc2C)C1=O 9379927 GEXUWVDTFAUNLZ-HHKSSKBBSA-N 458.425 5.782 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4cc(OC)cc(OC)c4)ccc3C2=O)c2cc(OC)ccc21 9422567 YENTXBNEFSWQRI-KKMKTNMSSA-N 499.519 5.522 30 40 JKEB CCc1cccc2c(C(=O)[C@H](OC(=O)CO/N=C/c3ccc(OC)cc3)c3ccccc3)c[nH]c12 12588154 VEXOYIQUNGCBMN-DAVRIHBFSA-N 470.525 5.257 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 12951670 CEHTXRPGMGOWEF-ZGMCHLIBSA-N 474.771 7.020 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCCC2 13628119 CQKKSUNLMWOUOI-DYVFJYSZSA-N 461.469 5.201 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18197547 IZHBUXWYLSGGAG-MYYSRTQBSA-N 496.426 6.486 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Cl)ccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 18197737 NLQRSUGGKOONTL-IVCQMTBJSA-N 488.012 6.559 30 40 JKEB CC(C)c1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2c(nc3ccccc32)c1C#N 20461950 YBYHCAJPAFPGMX-UHFFFAOYSA-N 489.623 5.837 30 40 JKEB COc1cccc(/C=N\Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(C)cc3)s2)c1OC 31829213 JLEAQCUMHHAZDN-NTFVMDSBSA-N 486.597 6.142 30 40 JKEB Cc1ccc(C(=O)O/C(=C(/Sc2ccccc2[N+](=O)[O-])C(=O)c2ccccc2)c2ccccc2)cc1 32689336 ZUIQQJYPHQRZRB-BYYHNAKLSA-N 495.556 7.104 30 40 JKEB S=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H](N2CCCCC2)C12CCCCC2 33435875 ARLNRUMCGFKSAR-USETWSQJSA-N 475.746 7.006 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccccc1Cl 35645742 SZHUIDISVNRGIR-OEAKJJBVSA-N 482.964 6.348 30 40 JKEB COc1cccc(/C=C/C(=O)c2sc(/C=C/c3cccc(OC)c3OC)nc2C)c1OC 58265551 HSMISUICERBSGM-QUMQEAAQSA-N 451.544 5.552 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\c4cc(C)ccc4C)c3C)sc3c2CCCC3)cc1 59249406 DKIAYBKTKBSIKK-CAQPMQTCSA-N 495.692 7.963 30 40 JKEB CCCN(C/C(O)=N/c1ccccc1/C(O)=N/c1cccc(C)c1)Cc1nnc(-c2ccco2)o1 82055685 GBINMTWSGYKRCJ-UHFFFAOYSA-N 473.533 5.775 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12 100822980 XGHRIMKMYBCJPS-UHFFFAOYSA-N 488.562 5.886 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc(F)cc1 102884048 XWWPDYCFBGUWEO-NHFXJNLRSA-N 466.440 5.340 30 40 JKEB O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 104115041 BCIWBMITIVDPMM-LFVOPCPISA-N 469.722 5.124 30 40 JKEB CC(=O)NC[C@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H](C)C1=O 118915951 KESBUZBXJMXUNA-JFCPQGTKSA-N 495.704 5.785 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1 408670163 IGSDFCXOURRTRH-UHFFFAOYSA-N 464.562 6.045 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3)c2-c2ccccc2)cc1 408730808 HXRCSCVNNAJXRU-WEMUVCOSSA-N 456.545 7.349 30 40 JKEB Cc1cc(/C=N/c2ccc(F)c(Cl)c2)c(C)n1-c1ccc(I)cc1 408766782 GGENQRMBMBZSQS-FOKLQQMPSA-N 452.698 6.242 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cc(Br)c(O)cc1O 408781945 DOSWABYCOVWNQZ-ACAGNQJTSA-N 460.136 5.059 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N\c1ccccc1 408856563 HQLIALOKPPFCKS-ATPXRLBVSA-N 451.592 5.299 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1cccc(C)c1 408911922 OZCZJRDCFRXYPC-CFRMEGHHSA-N 470.323 5.699 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 408913109 PMBIOUDZJOJOOY-FUQOYWQNSA-N 481.533 6.972 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2CC)N(C2CCCCC2)C1=O 408914655 VQCBPPFIJUELFZ-JTXWBVMGSA-N 498.692 8.128 30 40 JKEB Cc1cc(C)cc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)c1 408934516 BDSJOQNYABABDT-MYWOXBQUSA-N 498.670 8.768 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1Br 408937105 HWWJZYCCWXQPLW-YTTUFDEDSA-N 499.452 7.899 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1 408960526 GKWLNNYCFBFOJP-OEAKJJBVSA-N 491.544 5.052 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1 409032124 IYDXTOZLIYMAES-NCAUGAEKSA-N 483.340 5.286 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1Cl 409077752 FSMHKEGSDTTZQQ-DSWROXKMSA-N 481.061 7.564 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 409089289 ZTOXMLJFSVBLMG-DICXZTSXSA-N 474.542 5.599 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(Cl)cc4)cc3)c2C#N)C1 409092316 UGCFEEOQTTYZPC-MKCCAMSKSA-N 463.046 7.754 30 40 JKEB COc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409144196 JGMDRRRIFKNLIQ-XKDHVQBQSA-N 458.517 5.075 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1 409203359 VSNKTPJUBXTCRZ-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB Fc1ccccc1COc1c(Br)cc(Br)cc1/C=N/c1ccccc1 409208801 CCVLLKPWSIOBNA-WYMPLXKRSA-N 463.144 6.680 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1 409231878 LISKZDPNGAABPJ-LPYMAVHISA-N 479.989 5.734 30 40 JKEB O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1)Nc1ccccc1Cl 409259329 YKVILVNAGBXHLZ-UHFFFAOYSA-N 476.960 5.059 30 40 JKEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 409277128 ZLARWUYHCGQMQR-UHFFFAOYSA-N 484.394 5.172 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c3c(c2)OCO3)cc1C(C)C 409281016 LPIKHQRVFCMHEH-UHFFFAOYSA-N 499.567 5.514 30 40 JKEB C#CCOc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1OC 409304404 JXQKLFQPCNPAPZ-UHFFFAOYSA-N 483.911 5.366 30 40 JKEB Cc1ccc(-n2nc(C(=O)[C@H](C#N)c3nc(O)c4c5c(sc4n3)CCCC5)c3c2CCCC3)cc1 518151936 VDTUXUMLZQCHFB-IBGZPJMESA-N 483.597 5.139 30 40 JKEB C=C(C)[C@@H]1C[C@@H]2c3ccc(OC)cc3CCC[C@@H]2O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037879111 VEFVQZFPXNHEKU-HPJLMOCUSA-N 486.992 5.963 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ncc(C)s3)c2C#N)cc1 850381 MSHVOLLITPGJFK-UHFFFAOYSA-N 472.595 5.792 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414767 FBPGSNCPHAKBMJ-VWLOTQADSA-N 470.956 5.951 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)c1ccccc1CCc1ccccc1 1769312 NSLBUZYOMMEFPO-UHFFFAOYSA-N 488.539 6.162 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4Cl)nc3c2)c1O 1770119 DKVPDWXMJVDRIU-BHGWPJFGSA-N 457.711 6.376 30 40 JKEB CCCN(CCC)c1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 2092417 IXDIFFSPZSNFMA-XWXOLKTQSA-N 483.681 7.738 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 2186805 RMXFWOYKBRGGFC-MUUNZHRXSA-N 498.966 7.971 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)NCCc1ccccc1 2186908 VNIJHEUQPKDDNE-JFLMPSFJSA-N 466.031 6.151 30 40 JKEB Cc1ccc(OC(=O)c2cccc(Br)c2)c(/C=C2\Sc3ccccc3C2=O)c1 2283078 HSPUXDJLVZHGDH-BKUYFWCQSA-N 451.341 6.306 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1cnccn1 2376526 FLIXIGZLMNGGNV-UHFFFAOYSA-N 499.625 5.237 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc(Sc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 3660599 VDUXONXHBTVRES-XUIWWLCJSA-N 482.521 7.155 30 40 JKEB COc1cc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)ccc1OC(=O)c1ccc(Cl)cc1 6906793 CFJJVCSDXQURNT-OCSSWDANSA-N 482.923 7.127 30 40 JKEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1cccc(Cl)c1 8705857 SBZLCJOQBFHSEA-UHFFFAOYSA-N 495.008 5.281 30 40 JKEB O=C1C=C/C(=N\S(=O)(=O)c2ccc3ccccc3c2)C=C1Sc1nc2ccccc2s1 9030587 IUEPDCWTIPMUNJ-KOEQRZSOSA-N 462.577 5.394 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1 9324671 YRPJLPAOBXMXFF-BUXKBTBVSA-N 497.370 5.012 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 9350764 MELFKUOWWCRIKU-QYBDOPJKSA-N 468.553 5.307 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 9380683 PMZPGJDOEHIFFN-QFIPXVFZSA-N 492.399 5.561 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1ccccc1OC 9727418 HFKLWIYGXXBSPJ-UHFFFAOYSA-N 492.601 5.302 30 40 JKEB COC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 9775648 IOTVQORAHQOKHN-UHFFFAOYSA-N 497.635 6.359 30 40 JKEB Cc1sc(NC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4ccccc4n23)c(C#N)c1C 13084084 YRLIUANHGPDPDE-UHFFFAOYSA-N 490.589 5.152 30 40 JKEB C=CCN(C(=O)CSc1nc(-c2ccc(CC)cc2)n[nH]1)c1nc(-c2ccccc2)cs1 13113054 AOGDXSORWNCXIJ-UHFFFAOYSA-N 461.616 5.469 30 40 JKEB C#CCn1c(C)c(CN(C)CCc2cnn(Cc3c(C)n(CC#C)c4ccccc34)c2)c2ccccc21 14000304 ICTAWPPEGNOAPK-UHFFFAOYSA-N 487.651 5.399 30 40 JKEB COc1ccc2[nH]cc(CCN/C(=N/C(=O)c3cccc4ccccc34)Nc3nc(C)cc(C)n3)c2c1 14671799 DLWVZLKLNNWAIE-UHFFFAOYSA-N 492.583 5.177 30 40 JKEB N#Cc1c(-c2cccs2)cc(C2CC2)nc1SCC(=O)c1ccc(Br)cc1 26845295 KYCDEGGYIYRCBQ-UHFFFAOYSA-N 455.402 6.297 30 40 JKEB Cc1cc(C)c(/N=C2/S[C@](c3ccccc3)(C(F)(F)F)N=C(O)N2c2ccccc2)c(C)c1 27023844 OACMRXHPHOWZKA-JIQALNGASA-N 469.532 7.182 30 40 JKEB C=C(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]5[C@@H](O)C[C@]43C)[C@@H]12 31167479 FIADIPXEFYWJQV-KRDYVVCUSA-N 470.694 6.269 30 40 JKEB biogenic,in-vitro COc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3ccccc3S2(=O)=O)cc1OC 32984493 PGDQBYCYQBXULK-UHFFFAOYSA-N 490.364 5.660 30 40 JKEB O=C(CO/N=C\c1cc(Br)ccc1OCc1ccccc1F)Nc1ccc(Cl)cc1 33405075 FLLGRGZUNHLGSM-ZRGSRPPYSA-N 491.744 5.810 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccccc1 33458469 MIIFVPXHKOVKSG-OEAKJJBVSA-N 464.974 6.128 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C(C)C)cc2)cc1OC 35147156 AQNYOZXEOFXOBJ-MUUNZHRXSA-N 499.607 5.957 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3ccc(F)cc3)c2c1 35164073 PMNVDPFJAXSWJW-LQCSZWMHSA-N 496.538 5.536 30 40 JKEB Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(Cl)c1Br 36410831 ODWHQRYHASBLKO-UHFFFAOYSA-N 454.715 5.789 30 40 JKEB in-vitro O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)Nc1ccccc1[N+](=O)[O-] 59474788 LDWDVTUCRQXUNB-FSJBWODESA-N 493.526 5.594 30 40 JKEB CCCCCCCCCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccccc2)c(O)c1 68603608 NSFFPZWFSYOBDN-HMZBKAONSA-N 479.705 9.171 30 40 JKEB CCCCCCCCCCCCCCCCCCC(=O)Nc1c(S(=O)(=O)O)cc(C)c(C)c1O 102056421 ITMFCFRXIBIRCP-UHFFFAOYSA-N 497.742 7.846 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccc(O)cc3)C1=O)S2 102153493 OOFPZBRLUFAREJ-SLJQUXCSSA-N 475.595 5.448 30 40 JKEB CC[C@H](C(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)c1ccccc1 244914740 BBFUBDKKYGQLFX-ZVMOHVBZSA-N 474.641 6.359 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=N/N=Cc1ccc(-c2cccc(Br)c2)o1 254289548 HAIVHDDDWRVDJY-UHFFFAOYSA-N 473.124 5.247 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 254506991 RACGFZKTFLBFCJ-QXVOXHNYSA-N 456.929 5.213 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 408539733 JPPMOPSYNPPIFX-FXBPSFAMSA-N 454.954 5.746 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(Cl)c2)SC1=S 408573759 KISFESXJLFEKJX-NDENLUEZSA-N 473.019 5.362 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1 408590813 IBWNXLGGADBZGA-AFUMVMLFSA-N 485.334 5.886 30 40 JKEB Fc1ccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)[nH]c(=Nc4ccccc4)[nH]3)o2)c(F)c1 408600304 BITOOERIAVVRDY-MUFRIFMGSA-N 483.482 5.187 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccccc1 408724242 ITFJJUOCHVCQEO-ZMOGYAJESA-N 451.324 5.359 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4cccc([N+](=O)[O-])c4)c4ccccc34)S2)cc1 408752216 GQYWIUZVWFJNDC-MYYYXRDXSA-N 482.565 6.052 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)cc1 408761777 LJUXQKDQBWTMDK-OYKKKHCWSA-N 486.666 6.360 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccccc1Br 408911668 BTSNIHQJCADUSU-FDAWAROLSA-N 487.485 8.075 30 40 JKEB COc1ccc(-c2ccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)o2)c([N+](=O)[O-])c1 408917823 BPZPLIJSVFEVQV-FDAWAROLSA-N 489.487 7.413 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)C(=O)N1C 408929160 HUBGGVQOJNGAJD-MDRWVBAWSA-N 481.799 5.222 30 40 JKEB COc1ccc(Cl)cc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 408970151 BRVRFXFHKRJMLK-JVWAILMASA-N 453.007 7.072 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OCc2ccccc2)C1=O 409058670 SMFRBLQQCOPOKV-ULJHMMPZSA-N 499.588 5.436 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1Cl 409098528 QGOFFXDWEZPHHR-BHGWPJFGSA-N 491.729 5.439 30 40 JKEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccc(F)cc1 409106953 NNXSOBOKHVLIHL-BRJLIKDPSA-N 489.301 5.315 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OCC)c1OS(=O)(=O)c1ccccc1 409114691 KXRDDFBPOCTNSJ-UHFFFAOYSA-N 451.588 5.810 30 40 JKEB Cc1ccc(C(=O)Oc2ccccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409127239 CSMYSMFPQAENSK-UHFFFAOYSA-N 459.505 5.473 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OCC)c2)cc1 409211187 MKYPIKVVNQBMJR-UXHLAJHPSA-N 459.973 7.620 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Sc1ccc(Cl)cc1 409283041 IHSOMQHXBGYKNI-UHFFFAOYSA-N 484.806 6.154 30 40 JKEB CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409295975 PRVJDURSVCQRFI-UHFFFAOYSA-N 498.627 5.851 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc2ccccc12 409353410 KGYNNCWDPFTJHF-UHFFFAOYSA-N 494.620 6.389 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 409402204 DOGBGEWPLANKSQ-UHFFFAOYSA-N 476.492 5.433 30 40 JKEB O=C(c1cc(C(F)(F)F)ccc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575243087 XHCXRXDDRXDCSL-UHFFFAOYSA-N 460.136 6.375 30 40 JKEB N#Cc1ccc(Nc2cccc(C3CCN(Cc4c[nH]nc4-c4ccc(Cl)cc4)CC3)n2)cn1 585294668 TWTFDQMDEIBQPK-UHFFFAOYSA-N 469.980 5.515 30 40 JKEB N#CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531384639 JNKWBBHHZZNXAZ-MZJWZYIUSA-N 493.748 5.264 30 40 JKEB N#Cc1ccc(C(Cl)=Cc2cccc(C=C(Cl)c3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 2049238514 WXQHVDCMFLSUSK-UHFFFAOYSA-N 491.290 6.720 30 40 JKEB Cc1cc2nc(-c3cccc(/N=C/c4cccc(I)c4)c3)oc2cc1C 3060117 XIMRWRAIMNLTIF-ZMOGYAJESA-N 452.295 6.467 30 40 JKEB COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@@H]2C1(C#N)C#N 3176829 JPHLDGAIHDSNEY-CYXNTTPDSA-N 465.940 5.633 30 40 JKEB CC(=O)c1cccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)c1 4108984 SSELLHFMEXLDDE-SLJQUXCSSA-N 463.628 6.196 30 40 JKEB Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccncc2)cc1 6280035 NWVAEEFYGQOIOM-UHFFFAOYSA-N 486.626 5.181 30 40 JKEB CCCCCCCCCCCCCCCCCCNc1ccc(/C=C/c2cc[n+](C)cc2)cc1 8383674 STAVQBVBGKNPIW-UHFFFAOYSA-O 463.774 9.355 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)c(Br)cc1OCC#N 8437959 PXVCIGFZDBSRSZ-HSZRJFAPSA-N 496.336 5.660 30 40 JKEB CCOC(=O)/C(=N\OC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 8448135 HZUYVNWQSAISMN-KRUMMXJUSA-N 471.582 5.461 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 8686666 YULXTJZGDHMSME-GJHDXROTSA-N 460.578 5.935 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 8903929 WNXCFQRAKHJHOY-LJQANCHMSA-N 450.516 5.588 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 8922631 MTJNPRASSNVLJH-HXUWFJFHSA-N 464.905 5.872 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9242821 BOAJDPCEECSADT-XMMPIXPASA-N 480.545 6.026 30 40 JKEB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 9713688 GPIRECNIQXGMMD-YWZLYKJASA-N 466.998 5.347 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1Sc1ccc(Cl)cc1 9783059 FNEJACRQOONFTA-SSEXGKCCSA-N 496.075 8.954 30 40 JKEB O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1 12564002 RSDJPWSENXQNEC-LGUFXXKBSA-N 472.526 5.377 30 40 JKEB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccccc2Sc2ccccc2C#N)c2ccccc2)c1 12650209 GHWGPMXDCDDGKG-NDEPHWFRSA-N 492.600 6.863 30 40 JKEB CCc1cccc(CC)c1N(C(C)=O)c1nc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cs1 12764175 GUKAUGITSRBDOL-ZHACJKMWSA-N 462.571 5.620 30 40 JKEB N#Cc1c(SCCOc2ccc(Br)cc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2 13282884 ZYBOEHQVLLONEB-UHFFFAOYSA-N 499.861 7.086 30 40 JKEB C=C1[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 13304918 TYIQDDGIHOUDFZ-VSGBNLITSA-N 476.532 6.651 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cc(C(C)C)c(O)cc1C 13306299 BWARZSKHEZLRQQ-SLJQUXCSSA-N 467.660 6.598 30 40 JKEB COc1cc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)ccc1OC(F)F 13576487 MYEFLXATSHGESM-SFHVURJKSA-N 495.522 5.665 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 19770890 DDVRRJZOCQWIET-CJAUYULYSA-N 481.976 5.282 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19832339 CASFZXDAXQXEDV-DVECYGJZSA-N 480.402 5.762 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 19855689 NEKXVUPHUDCIDP-ZXVVBBHZSA-N 471.538 5.741 30 40 JKEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C(C)(C)C)cc3)oc12 20392460 FCAJGLXHYFSMGV-DEOSSOPVSA-N 490.600 5.269 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cccc(C)c1 30738723 IIITWEWMJAHGMH-QDJRPKQISA-N 453.633 6.168 30 40 JKEB COc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1OC 32984518 ADYWGNGORGNCTC-UHFFFAOYSA-N 473.909 5.146 30 40 JKEB C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccccc1 35046059 HOWBRCANGTWMJL-UHFFFAOYSA-N 462.402 5.758 30 40 JKEB N#CCn1c(CN2CCC[C@@H]2c2nc3ccccc3s2)nc2scc(-c3ccccc3)c2c1=O 49573596 JRBJLABQVGIPAA-HXUWFJFHSA-N 483.622 5.595 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3ccc(C)cn3c2=O)SC1=S 97946864 KTJYDRSNDZEYAG-SILNSSARSA-N 484.691 5.165 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1F 101482945 DFOODNLFFRXDGK-JTNUTMTLSA-N 479.371 5.098 30 40 JKEB CCn1c2ccccc2c2cc(/C=C3/S/C(=N/c4ccc(C(=O)OC)cc4)N(C)C3=O)ccc21 101510148 QGJMZYFVKZBLFM-KVFPXDIISA-N 469.566 5.835 30 40 JKEB CCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)S/C1=N/c1ccc(N2CCCCC2)cc1 101631610 ZLJWXFWLWYBIMA-NPFKVGAGSA-N 479.646 6.097 30 40 JKEB COc1ccc(OC)c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1 101892205 FSFRNXDBSIVUKY-FBZXEHFWSA-N 476.642 6.919 30 40 JKEB CCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)Nc1ccc2c(=O)[nH][nH]c2c1 102099232 BBKDUXAZPJFYJW-IBUXMESJSA-N 471.642 6.533 30 40 JKEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102930146 VIFQCDUVERJQKB-BUANBSPESA-N 498.560 5.326 30 40 JKEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N\c1ccccc1C 102961049 KTKQQBNWDKENBB-MLNTVTBVSA-N 475.614 5.535 30 40 JKEB CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/C(C)=N/O)cc3)cc2)cc1 103012450 OWVYKEKXZBMFNT-FEBMMXQDSA-N 486.612 7.594 30 40 JKEB O/N=C1C(=C/c2ccc(Br)cc2)\CCC[C@@H]\1[C@H](NO)c1ccc(Br)cc1 104285382 PKRYAXQEHSGSEJ-FTQIEJLHSA-N 480.200 5.945 30 40 JKEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCc1ccc(F)cc1 166158218 KJMDHLLNSHLHCJ-XYGWBWBKSA-N 486.568 5.302 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)c(I)c1 226334294 KFOMKFWDMSPTPB-XBXARRHUSA-N 472.681 5.405 30 40 JKEB COc1cc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 253497874 XZKODYJGBRLCAU-NISUGLGRSA-N 472.572 6.183 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C(=CC(=O)C3=C2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 263610057 VTJXNFAYWSDJMD-AXUQWEFQSA-N 452.679 7.225 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1 408659876 KEEIKOALASSKNW-UHFFFAOYSA-N 494.632 6.544 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc12 408691771 PNRUWJDLMVQAOT-NTCAYCPXSA-N 487.393 7.394 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1cccc(C)c1 408748930 CSQURTCFRWIULE-MYKKPKGFSA-N 471.311 5.094 30 40 JKEB COc1ccc2[nH]c(-c3ccccc3)c(/C=C3/SC(=Nc4ccc(C)c(C)c4)NC3=O)c2c1 408776795 RLDJAXXBVGHESM-BUVRLJJBSA-N 453.567 6.352 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OC(C)=O 408848430 YWGUGBHVYLODCX-YUMHPJSZSA-N 462.571 5.954 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC 408856244 JMISHANEMMHLHD-DICXZTSXSA-N 450.560 5.474 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccc(Cl)cc3Cl)c3ccccc13)C1=C(CCCC1=O)O2 408898285 PWOOJWSIEQSMSU-UHFFFAOYSA-N 492.402 7.124 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1 408898644 QQLIXDIWEXFJAK-UHFFFAOYSA-N 478.972 6.446 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Cl)c1OC 408908477 FCYHOZISXXAUDJ-DICXZTSXSA-N 469.006 6.691 30 40 JKEB CCCCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408913807 RONJEPXRGCPFOT-HQAJQCFLSA-N 479.649 7.402 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 408915137 XBAFIPLYGWOUHM-ZUTMNQQBSA-N 461.543 6.566 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(OC(C)C)c(OC)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408930509 XYYWQIFFPZIJIB-SJRNUSAWSA-N 479.646 6.097 30 40 JKEB Fc1ccc(COc2ccc(Br)cc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408932758 ZCCWRSQETLUTGP-JVWAILMASA-N 469.354 5.754 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(-c4cc5ccccc5o4)cc3)c2C)c(C)c1 408935189 MWXAIAYRIQJHMO-FDAWAROLSA-N 462.549 7.353 30 40 JKEB CC(C)Oc1c(Br)cc(Br)cc1/C=N/c1sc2c(c1C#N)CCCC2 408973718 PXYKQSFZMZMSLW-AUEPDCJTSA-N 482.241 6.561 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 409064696 DOYDNCKFSZEYEI-UHFFFAOYSA-N 450.575 5.833 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409085743 ZVHNJSNTHIWNNL-SSDVNMTOSA-N 472.797 5.616 30 40 JKEB CCOC(=O)COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC 409090103 KYERXXOALBMOKW-MAFAOTQISA-N 454.592 5.472 30 40 JKEB Cc1ccc2c(c1)C(=Nc1sc3c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C3)C(=O)N2 409119854 QRDWOHAWHDCPGO-QGZVFWFLSA-N 471.626 6.533 30 40 JKEB CCOc1ccc(/N=C2/S[C@H](Cc3cc(Br)cc(Cl)c3OC)C(=O)N2CC)cc1 409146447 UDVWVINOYHYAQZ-JQBIEYAESA-N 497.842 5.704 30 40 JKEB COc1ccc(Oc2ccc(/N=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)cc2)cc1 409239482 NRAOUCDITFDOKN-DXJNIWACSA-N 450.513 7.380 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409276386 QLAHSNILTRZHQA-UHFFFAOYSA-N 495.333 5.507 30 40 JKEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1cccc(C)c1 409291497 PZWDCIPBDBSOEV-UHFFFAOYSA-N 492.373 5.246 30 40 JKEB Cc1ccccc1-n1c(C)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1C 409291621 QLTRTFUYBZMAAB-UHFFFAOYSA-N 491.433 6.055 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Cl)cc2)cc1C(C)C 409298926 QIBKMLROJCROOZ-UHFFFAOYSA-N 459.977 6.430 30 40 JKEB CC(=O)Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409326256 JBCHDQNTNKEMFQ-UHFFFAOYSA-N 468.351 5.014 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc2cc(Cl)ccc2o1 409354615 AFFVSVKQMZQOOQ-UHFFFAOYSA-N 482.949 5.048 30 40 JKEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)CC 1531383151 YLXQBQCUAUDKSK-PAYBXDNHSA-N 467.569 5.860 30 40 JKEB COc1cc(OC)c(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)c(OC)c1 2104547 ZSKMEVKTGWJEDT-SIFZUIMESA-N 474.582 6.138 30 40 JKEB O=C(Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(Cl)cc1 3089278 PCRFMNFONUBLAV-UHFFFAOYSA-N 461.736 6.142 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCC2)sc2c1CCCC2 3304383 HOEVYZSPXQMGKX-UHFFFAOYSA-N 481.622 5.742 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1 8995704 JVXLQRFHVGDCPB-NLGDKJDOSA-N 478.636 7.476 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 9379906 ASKJNGDXQWJDMC-IPBJYNAHSA-N 499.054 7.821 30 40 JKEB COc1ccccc1/N=C1/SCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 12624466 ARNTUEWCYLJZDI-ULYGKEOZSA-N 498.583 5.963 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCCO[C@H]3CCCCO3)c(C#N)c(-c3cccs3)c2C1 12855788 KOKGGPSAYSHQSL-VGSWGCGISA-N 456.677 6.468 30 40 JKEB CCOc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 12861950 CAGWOFAAKYYACF-MHZLTWQESA-N 457.530 5.297 30 40 JKEB Fc1ccc(/C=N/n2c(-n3nc(C(F)(F)F)cc3-c3ccc(Cl)cc3)n[nH]c2=S)cc1 13115375 RZPZNAYKINUTAJ-KIBLKLHPSA-N 466.851 5.487 30 40 JKEB CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc3c(c2)oc2ccccc23)C1 15134442 QPJIEWBVIOYZBP-PJLCQNFYSA-N 498.583 6.330 30 40 JKEB COc1cc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 16292315 IFSKIAHCBQFIFQ-QFEZKATASA-N 486.618 5.856 30 40 JKEB CN(Cc1ccccc1)Cc1c(O)ccc2c1O/C(=C\c1ccccc1Br)C2=O 20624825 KZPHBUOXVRUCGP-XKZIYDEJSA-N 450.332 5.403 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)O)c3)C(=O)N2Cc2ccccc2)cc1 22565278 QQYUOJSWORJMPO-GZFRWTSMSA-N 458.539 5.263 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/C12CC3CC(CC(C3)C1)C2 22565903 LCGVMPUCWMAKPE-MZJWZYIUSA-N 458.827 6.787 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4cccc(OC)c4)ccc3C2=O)c2cc(OC)ccc21 28182649 DVOYLSAWCPTUKE-WKIKZPBSSA-N 455.510 5.874 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)cc1 28219493 BMJNRJIGQBFDLV-RWPZCVJISA-N 478.017 6.952 30 40 JKEB Cc1ccc(C(=O)Nc2sc(N/N=C\c3cccc(Cl)c3)nc2-c2ccc(C)cc2)cc1 31829215 GNFVHZPMDCEEPS-DICXZTSXSA-N 460.990 6.779 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3ccccc3S2(=O)=O)cc1 32984318 ZSXLIFCFKZYMPT-UHFFFAOYSA-N 474.365 6.042 30 40 JKEB CCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N/c1ccc2ccccc2c1 35400370 JIBFJVAPJAXLLB-ZNMFOHEASA-N 492.069 7.434 30 40 JKEB Cc1csc(C2=C(N)N(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)CC2=O)n1 35633352 CEPNGHGFYWXADQ-UIUQJESISA-N 463.691 5.797 30 40 JKEB biogenic Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2ccc(C#N)cc2)c1 67245051 CKZYEZAWMUZSEZ-UHFFFAOYSA-N 487.606 5.673 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(C)c(C)c1 68766748 RGAHOSKAQIGRLY-KRFPAQGRSA-N 461.509 5.469 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(/C=N\c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 100038043 LGVWGRGISXMAHR-JZYFQCNMSA-N 454.529 5.640 30 40 JKEB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N\c5ccc(C)cc5)(c5ccccc54)[C@@H]3C2=O)cc1 100066276 VGBMPRHWWXXRDV-GMFGVAGMSA-N 498.582 5.957 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC(=O)c2ccc(C)cc2)cc1 100416302 FFXYYSYHQIOHNY-RUZDIDTESA-N 479.532 5.346 30 40 JKEB CCCCCCCCCCOc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1 100962144 WYZKFOUKLFWMEH-VUTHCHCSSA-N 490.604 5.581 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)O)C2=O)cc1OC 101014934 OLYLREVYMHJZEN-LKNIZVOHSA-N 479.664 5.887 30 40 JKEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O 101462157 RPFTYIAJQPWPNJ-IBGZPJMESA-N 465.642 5.052 30 40 JKEB COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 102931587 GBUYBVSYEODCHW-NXLSWJSLSA-N 494.519 5.182 30 40 JKEB CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525162 XDUUMMUHWWPXFD-UHFFFAOYSA-N 498.123 7.041 30 40 JKEB CCN1C(=O)/C(=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2cc(Br)ccc21 103601839 KRTVMYNQXHVFRV-WLBMUGLSSA-N 470.436 6.021 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nnc1-c1ccc(Cl)cc1Cl 195529354 VQDDEKIHRHKARR-KFWWJZLASA-N 453.439 5.423 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)O)cc2)C(=O)N1C1CCCCC1 408910186 GCNGYRRGRNIFFP-BVGVAWRYSA-N 464.587 5.649 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(OCC)c2)C2=C1CC(C)(C)CC2=O 408918261 IGDAKCNKDMHGSC-UHFFFAOYSA-N 451.607 5.887 30 40 JKEB CCOC(=O)COc1ccccc1/C=C1\S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O 408921175 ADYAYFVXJOLARF-JLYGMLMHSA-N 486.593 5.301 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(F)cc3)S2)cc1 408953027 NYQNCZXXXCEXNG-HZHRSRAPSA-N 491.544 5.134 30 40 JKEB O=[N+]([O-])c1cc(Br)ccc1-c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o1 409035385 PSRMGSSVKCMUNK-TXNBCWFRSA-N 478.118 5.331 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2)o1 409080792 MWROGGZSRRIXBJ-OATTVJMTSA-N 462.480 5.312 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409096820 LCOCSSPUYKWXLU-HYARGMPZSA-N 480.383 6.404 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)c(C)c1 409112901 MHLDWJVGUFSZIR-OCSSWDANSA-N 498.604 6.985 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)cc1 409149531 JDEIVVNUPAWGLG-ZRCJFXJKSA-N 484.555 5.492 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c1 409200697 IOOPRIWSJASWAF-LUOAPIJWSA-N 453.196 8.247 30 40 JKEB COc1cc(/C=N\Nc2ccccc2)cc(I)c1OCc1ccc(C)cc1 409203305 XAOKSGTUBRUCBW-OYKKKHCWSA-N 472.326 5.633 30 40 JKEB CCOc1ccc(/N=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1 409212500 QPBQEHVQPDVZFT-MUFRIFMGSA-N 450.365 7.875 30 40 JKEB Cc1ccc(C)c(/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)c1 409216204 IRHWKVNMQMGARX-UVHMKAGCSA-N 485.809 6.796 30 40 JKEB O=C(COc1c(Br)cc(/C=N/c2ccccc2)cc1Br)Nc1ccccc1 409216597 JTJDYDYCTFAQSU-ZMOGYAJESA-N 488.179 5.980 30 40 JKEB Cc1ccc(COc2ccc(Cl)cc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409293319 HQLRZOJYIBTOIZ-UHFFFAOYSA-N 486.015 6.867 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409323502 PLSABKNCCVCAFP-UHFFFAOYSA-N 495.204 6.101 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531209825 HJKAVRZDZACOLS-MLGZCZAZSA-N 456.384 5.516 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 1055029 OHKLIOWMGRBWJC-IEEVUCOHSA-N 459.380 5.282 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(C)C1=O 2177176 BUBGZCWGUADRSX-BVGVAWRYSA-N 460.555 5.649 30 40 JKEB COc1ccc(-n2c(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(C#N)c3nc4ccccc4nc32)cc1 2286303 UUGCEZQLTNYLDA-NTEUORMPSA-N 490.479 5.014 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2sc3c(c2c1=O)CCCC3 2671032 MKAFNMBUOWZPBO-UHFFFAOYSA-N 495.548 5.152 30 40 JKEB N#Cc1c(/N=C/c2cc(Br)cc(I)c2O)sc2c1CCCC2 2892539 BQAWLCDLZIABRF-DNTJNYDQSA-N 487.160 5.322 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)cc2)c1Sc1ccc(Cl)cc1 3052396 BJRADCUETHOQMO-KIBLKLHPSA-N 460.308 6.448 30 40 JKEB C(=N/c1ccc(Cc2ccc(/N=C/c3c[nH]c4ccccc34)cc2)cc1)\c1c[nH]c2ccccc12 3139484 AMZCTKJFFCVMIY-XYHIKERESA-N 452.561 7.741 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6162438 TWDZBXHPJBGLPK-SANMLTNESA-N 458.602 6.027 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@@]12CC1=C(O[C@@H]2c2ccccc2)[C@@H](C2=CCCCC2)CCC1 8740017 CEWFKTJMXFUPQH-ZOKWYPIUSA-N 450.622 8.136 30 40 JKEB N#Cc1c(/N=C/c2cc3c(cc2Br)OCO3)oc(-c2ccccc2)c1-c1ccccc1 8989769 CYTUSBLZAFMDLK-CCVNUDIWSA-N 471.310 6.727 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1C 8996798 GWXJDGOSJCUEMI-XMMPIXPASA-N 484.577 6.013 30 40 JKEB Cc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1Br 9195924 ZMHWFVCSVWWBIF-IFRROFPPSA-N 450.989 5.951 30 40 JKEB Cc1c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc2n1Cc1cccc(Cl)c1 9197769 JFTNVCZZEJIZLK-XODNFHPESA-N 456.804 7.082 30 40 JKEB Cc1cc(/C=N/NC(=S)Nc2ccccc2)c(C)n1-c1ccc(I)cc1 9259107 AGNQOFDGTAOWAU-LPYMAVHISA-N 474.371 5.019 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C)cc4)NC3=O)c2C)cc1 9348095 LBZAGURVYFRUPP-HAHDFKILSA-N 459.571 5.471 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)s2)c1 9434818 ARVYBWFJVAHWQQ-PPHZAIPVSA-N 477.626 5.913 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccccc1C 9668261 MLHKSSQGQITLCA-OGLMXYFKSA-N 471.582 6.491 30 40 JKEB O=c1oc2ccc(Br)cc2cc1-c1csc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1 13633654 LLXLWSRBLLKNBC-ZVBGSRNCSA-N 471.292 5.033 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc2ccccc12 14133434 YLBFLCANIXPVEV-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB CCCCOc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 16266965 RFJVSISNBNRACS-GUMONVLZSA-N 473.598 6.030 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C(C(=N/OCc2ccccc2)/c2ccccc2)\c2ccccc2)cc1 16928573 RGPIBBFCGHGGNO-QAVVBOBSSA-N 483.593 5.299 30 40 JKEB COc1ccc(/C(O)=N/c2c(NCc3ccccc3)c3ccccc3oc2=O)cc1Br 20258417 HUZYLBZTZXQEDT-UHFFFAOYSA-N 479.330 5.813 30 40 JKEB COc1c2c(cc3c1[C@@H](C#CCN1c4ccccc4Sc4ccc(Cl)cc41)N(C)CC3)OCO2 20411106 SEBLGYXKKCWBRU-HXUWFJFHSA-N 491.012 5.913 30 40 JKEB biogenic Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccccc3)c3cc(Br)ccc32)cc1 21343957 HVNJHXIRJNSFTQ-HEAKDJBOSA-N 476.370 5.165 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(C)cc2)cc1OC 22741586 JGTSNALUAOPDSH-ZHRRBRCNSA-N 484.478 5.038 30 40 JKEB C[C@@H](/N=C(/S)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22785146 ANWUINNDMYCNDD-GJZUVCINSA-N 478.731 5.114 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)cc(OC)c1OC 27533693 LMKKNFVWGQSUMD-LZYBPNLTSA-N 472.872 5.276 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(C(=O)OCC)cc1 28615383 UGGCUZQBCWVJRZ-NVHKDRNZSA-N 481.643 6.028 30 40 JKEB Cc1ccc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])cc1 32117151 RYKBEVSJJIITMA-MQRLXVCBSA-N 489.666 7.889 30 40 JKEB C=CCn1c(-c2ccccc2)c(NC(=O)c2ccc(C)cc2)s/c1=N\N=C/c1ccccc1 32623436 YSWRHWIWDJRNBF-VPEUHETCSA-N 452.583 5.898 30 40 JKEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 35646361 WUFXLESAHHTGQY-NVMNQCDNSA-N 467.736 6.938 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCc1ccccc1 59136323 SDPMTYTUHVSRAW-LTGZKZEYSA-N 472.541 5.805 30 40 JKEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 59566337 VKTADLFNRRZGKJ-LPYMAVHISA-N 482.363 6.747 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)ccc1OCc1cccc(C)c1 83317531 WGRRAHFLJMQPBF-XKZIYDEJSA-N 499.419 6.781 30 40 JKEB C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCCC)C1=O 97946598 VFRRINACXUBNER-MNDPQUGUSA-N 470.664 5.163 30 40 JKEB Oc1ccc2ccccc2c1/C=N/c1ccc(C23C[C@@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cc1 100846535 ISBNBHDLTSIZJO-DBCNYJIFSA-N 457.617 8.086 30 40 JKEB FC(F)(F)c1cc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)cc(C(F)(F)F)c1 101385821 QHOAGHVGFBYARN-UHFFFAOYSA-N 482.759 6.105 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 102656322 XUZLTRQDLMKBFM-STBIYBPSSA-N 485.565 6.476 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1C 102699320 UNBJJUXYLQVESC-ZHHPLPSFSA-N 470.550 5.548 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 102735120 OAXZTOHSWRSBAJ-IOUQRVAPSA-N 468.553 5.150 30 40 JKEB CCOc1ccc(C(=O)/C=C2/Nc3ccccc3N/C2=C/C(=O)c2ccc(OCC)cc2)cc1 102972104 DKYDIXRFERKMLU-RPCRKUJJSA-N 454.526 5.855 30 40 JKEB O=S(=O)(Nc1cc(Cl)c(Cl)cc1/N=C\c1cc(Cl)ccc1O)c1ccccc1 104115997 AVWLMTSMRYWYTD-KSEXSDGBSA-N 455.750 5.904 30 40 JKEB Cc1ccc(NS(=O)(=O)c2ccc(C)c(N/N=C3/SC(=N)N=C3c3ccc(F)cc3)c2)c(C)c1 105968772 KVMPYHYTLKXVGN-FLGCEOGFSA-N 495.605 5.448 30 40 JKEB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1C#N 106695710 DITNVRWTPYLDEZ-WGARJPEWSA-N 481.552 6.245 30 40 JKEB Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](N=[N+]=[N-])CC[C@]5(C)[C@H]4CC[C@@]32C)cc1 118918491 UDEIYWGLDYMJJT-XAOPAFAPSA-N 471.667 6.791 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)c1 139263944 XEHNOLRKCLSGFH-QNQJOHRQSA-N 494.572 6.318 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 222357473 UOCUAURUGNTJOU-IHFBLDIJSA-N 469.972 5.038 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1cccc(OCc2cccc3ccccc23)c1 408750313 ZVDNHHFQCHWHLQ-MFKUBSTISA-N 470.981 6.964 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C/c1cccc(OCc2ccccc2)c1 408753818 QNWUNGMGMRTHTQ-KGENOOAVSA-N 465.372 5.920 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)S2)cc1 408766060 YZLHLUQSCZZRID-MTJSOVHGSA-N 483.376 6.413 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc(OCC)c1O 408849930 BBZAMUJHLVQCDK-PDGQHHTCSA-N 459.365 5.174 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCc1cccc2ccccc12 408890692 XSXNBWZEVVAFET-PKAZHMFMSA-N 480.589 6.627 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1OCc1ccccc1 408898271 PQUMZLQBFHEMSF-UHFFFAOYSA-N 490.043 6.892 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(Br)c3)C(=O)N2CCc2ccccc2)cc1 408915726 ZQHGNQSEDCYVEU-ACWMPWAISA-N 477.427 6.604 30 40 JKEB C=CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cccc(C)c1)CCCCCC2 409017633 SNSSGOMSZHXERC-VUTHCHCSSA-N 458.627 7.283 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C1=O 409045230 FUZLSIXLNQMOOD-LICLKQGHSA-N 463.298 5.150 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 409067330 XPOQDRRNWCUYQX-MZJWZYIUSA-N 490.541 5.183 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)nc1 409068031 FKGMKHOLJNABBD-IURWMYGYSA-N 490.312 7.585 30 40 JKEB C=CCOc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2 409077076 CZYOVLAJLFDBPF-WYYDPCKZSA-N 476.642 6.738 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(F)cc1 409106672 SHYWYUARFRFMHT-IPBVOBEMSA-N 497.832 6.440 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 409123215 ANYLNCBJDLCGGM-UHFFFAOYSA-N 455.514 5.020 30 40 JKEB Cc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccc(Cl)cc2)cc1 409143531 MOCWNZYOZMAELV-UHFFFAOYSA-N 493.950 6.127 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(Cl)c(Cl)c3)cc12 409284116 KVTPUWHGMBRCBU-UHFFFAOYSA-N 464.308 6.007 30 40 JKEB CC(=O)Oc1ccc2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409286074 XQPMMBWBFLVACX-UHFFFAOYSA-N 478.346 5.243 30 40 JKEB Cc1ccc(-n2cccc2C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1C 409286958 RPOFGBWQUPJHCU-UHFFFAOYSA-N 492.966 6.753 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409303029 FUCGKBDDMZXPRD-AWEZNQCLSA-N 476.802 5.995 30 40 JKEB C=CCOc1ccc(Cl)cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409315544 NPOIZZCYXWGASV-CQSZACIVSA-N 474.786 5.773 30 40 JKEB C#CCOc1c(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Br)cc1OC 409333764 VPYSENVFJLKRMK-ODLFYWEKSA-N 488.428 5.492 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1 409400686 ANADZJXXQSSEJY-UHFFFAOYSA-N 495.966 6.187 30 40 JKEB CCCCCCCCOc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4[nH]cc2c34)cc1 1547211007 BQHMWMAELOJTIL-AREMUKBSSA-N 471.601 6.757 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccs2)cc1OC 838599 VMHNWPXHTZNJHO-XRHLQHRESA-N 493.625 5.613 30 40 JKEB COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\c2cccc(Cl)c2Cl)NC1=O 2057527 ZURRTHHQIGBYKO-YBFXNURJSA-N 478.401 5.502 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1 2618293 IVNUHUZELUAGJE-UHFFFAOYSA-N 490.535 5.011 30 40 JKEB C=CCn1c(SCC(=O)NCCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1Cl 3457405 SAMOIIOPKLSHJV-UHFFFAOYSA-N 465.381 5.028 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccc(Cl)cc2)nc1SCc1ccccc1Cl 6445533 JXOXYVAAJURVHG-UHFFFAOYSA-N 481.835 8.540 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccc(Cl)cc3)c2C#N)cc1OC 8445822 WMGCMQQMIXRBAM-UHFFFAOYSA-N 487.024 7.559 30 40 JKEB Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(C(=O)CSc3nc(C)cc(C)c3C#N)cc2)n1 8855033 DGIOTANBXNZAMH-UHFFFAOYSA-N 486.622 5.404 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2F)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 8857111 ROXAIYWAASHHJD-PUMJACMASA-N 451.425 5.067 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 8988318 FTNDVMYVJMBGAE-HXUWFJFHSA-N 464.930 5.942 30 40 JKEB COc1cc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O 9020049 MKPDGEMIYVPBOS-COOIAYKFSA-N 495.453 5.602 30 40 JKEB O=C(Nc1ccc([N+](=O)[O-])cc1)c1nn(-c2ccccc2)cc1/N=C/c1ccccc1Br 9120613 DUQUESQSKKYYMQ-AFUMVMLFSA-N 490.317 5.546 30 40 JKEB O=C1N/C(=N\N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@H]1Cc1ccc(Br)cc1 9216674 DJVYUPMUZZURKJ-OGBFJMLUSA-N 488.794 5.527 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9271498 YEARGLMJGPSZLP-RUZDIDTESA-N 478.633 5.301 30 40 JKEB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727918 OKAMATCEUAUHFL-AWEZNQCLSA-N 481.622 5.740 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1O 12353280 HKGGGPMNRKVOSL-ZMOGYAJESA-N 484.306 5.465 30 40 JKEB O=C(/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2[nH]1)c1ccccc1 12559586 WDRSPNUYCOMWAA-NKFKGCMQSA-N 472.573 6.901 30 40 JKEB COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1 12658546 GSIDIGLXCWJQPN-YMEQZMBDSA-N 480.689 6.629 30 40 JKEB biogenic,in-vitro C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 14117821 YWPVFHRZHFMQOO-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB COC(=O)c1sc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)c(C#N)c1C 14273244 AGAANXUADAZLLL-UHFFFAOYSA-N 461.754 5.309 30 40 JKEB COc1cc(/C=N/Nc2ncc(Cl)cc2Cl)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 14361302 KYXOZIOCZPAKEN-WLOPMGIESA-N 465.381 5.011 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 16431015 DSCHZGYTIWXPDO-OAHLVZFQSA-N 483.190 6.409 30 40 JKEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc1 16953608 GEWORYGYIOWQAM-HXUWFJFHSA-N 463.534 5.187 30 40 JKEB CN1/C(=C\C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)C(C)(C)c2ccccc21 18068444 UGKISUKKNNIVBL-QRVIBDJDSA-N 457.624 6.331 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(OCC(=O)O)cc2)cc1 18196112 IISITXXVMKBTPE-RUZDIDTESA-N 471.557 5.153 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)c(C)c2)OCO4)cc1OC 18199959 SQHWZNNZQRSREE-ACSYHNTCSA-N 483.564 6.008 30 40 JKEB CC1=C(C(=O)OC2C3CC4CC(C3)CC2C4)[C@@H](c2ccccc2F)C2=C(N1)c1ccccc1C2=O 20568867 QVBOETGPURIPTR-JCLLNUKMSA-N 469.556 5.762 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(OC)cc1 21722955 UAJJDGYVIRNGTM-XHCCPWGMSA-N 471.557 5.782 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1cccc(F)c1 59105792 XGMBZAWHCLFYCD-LPYMAVHISA-N 452.482 5.444 30 40 JKEB CO/N=C/C(C(=O)Nc1ccc(Cl)cc1Cl)=C(/Nc1ccc(Cl)cc1Cl)OC(C)=O 100377715 MEFWFZYGZAFPCU-IMUIGUNVSA-N 491.158 5.758 30 40 JKEB O=C1/C(=N/Nc2ccccc2Cl)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 100512235 BMEMIPWZWRRLCF-XAYXJRQQSA-N 457.946 5.683 30 40 JKEB C[C@H]1CCc2cc(F)cc3c2[C@@H]1C(=O)C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)=C3O 102709703 PEKRLYBKGACEOS-ZDODERHWSA-N 491.534 5.643 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102877664 FEVOMRHVUPYPOJ-OBVHCKHUSA-N 476.579 5.610 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1 102885159 MDHUZFSYUUXUPU-CZNAVJSXSA-N 480.520 5.184 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C 118914737 OGQSCKVJUCZPJK-WYFNDVRTSA-N 490.772 9.256 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2[C@H](C)CC1(C)C 208316254 GBZQASFALKQXAK-JUIKVMHTSA-N 495.692 7.916 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 253498733 ODSSDTBFHAYYMD-OWYQFHOHSA-N 468.766 8.596 30 40 JKEB biogenic C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12 253534709 DULLEXJVWYWBKQ-BRSKACALSA-N 498.748 7.660 30 40 JKEB biogenic,in-vitro O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1c(OCc2ccccc2F)ccc2ccccc12 408533538 YXILSHIAFOKYJS-MYYYXRDXSA-N 488.971 7.103 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccco4)o3)c2C#N)C1 408581215 HQJWIHGNVPWWNX-ZDUSSCGKSA-N 456.593 5.535 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1c(Cl)ccc([N+](=O)[O-])c1Cl 408732679 UANSESTYQRPACW-XMMPIXPASA-N 467.352 7.364 30 40 JKEB O=C(Oc1cccc(/C=N/c2cccc(C(F)(F)F)c2)c1)c1sc2ccccc2c1Cl 408734206 CDEZVBNZRMHOIR-XODNFHPESA-N 459.876 7.543 30 40 JKEB Fc1c(F)c(F)c(N/N=C/c2cc(Br)ccc2OCc2ccccc2)c(F)c1F 408735023 JNTUVNJCABMGOY-OXUBWTJQSA-N 471.223 6.170 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C 408793601 PPKUKYSVYLSRAO-QHCPKHFHSA-N 493.390 6.142 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)O 408861538 SIXAVQARIFYQBL-FNPCGYPHSA-N 494.613 5.731 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Cl)cc2C)NC1=O 408866453 GLJGGDNUVBIOAV-WQRHYEAKSA-N 461.768 5.315 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 408955400 XBILOOSOYVFUEW-BXYLNGANSA-N 459.571 5.269 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc5ncccc5c4)c3C)S2)cc1 408966802 OGCVVNSDBKKPBD-XYGWBWBKSA-N 452.583 6.096 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3cccc(OC(=O)c4ccc(Br)cc4)c3)n2)cc1 408986491 MGVFXQWUZWIUJR-VULFUBBASA-N 492.398 6.546 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)o1 408994755 INFMWAQZNMNLIG-JLYGMLMHSA-N 486.593 6.890 30 40 JKEB CCCOc1c(Br)cc(/C=N/c2sc3c(c2C(=O)OCC)CCCC3)cc1OCC 409063172 HZZRYWKOXQLRRJ-AFUMVMLFSA-N 494.451 6.504 30 40 JKEB CC(C)Oc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c2ccccc12 409077885 AZEWIZYBDVSEEA-UHBFCERESA-N 472.610 6.841 30 40 JKEB Cc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)/C=C/c2ccccc2)cc1 409137826 YFBIQBLNVOHEHF-IHBZHZFESA-N 485.543 5.873 30 40 JKEB CCN1C(=O)/C(=C\c2cccc(Cl)c2Cl)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409160088 SOCZODQNYIRZBO-ZYTRNQFMSA-N 490.412 5.090 30 40 JKEB COc1ccc(C/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409188430 ZDFQPCDFHGAIBJ-QFEZKATASA-N 489.207 6.418 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1 409207899 CHURGNGZSMJXAY-DHRITJCHSA-N 460.755 6.449 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1cccc2ccccc12 409209666 HPNCERAMDSMAKY-RUMWWMSVSA-N 459.545 7.970 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(Sc4nccc(C)n4)o3)sc3c2CCCC3)cc1 409276003 NUIJINRLWWLQNN-RWPZCVJISA-N 488.638 6.781 30 40 JKEB Cc1cc(N2CCOCC2)ccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409285408 NOFVHKWLGBHJEV-UHFFFAOYSA-N 498.970 5.490 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OCC)c1O 409285516 XLQMGHKSIRZCIH-UHFFFAOYSA-N 493.485 5.797 30 40 JKEB O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1)Nc1ccccc1F 409406179 WKZRFYWHSWRZOX-UHFFFAOYSA-N 492.510 5.102 30 40 JKEB C=C[C@H](CCCCCCC)[C@@H]1C(O)=C(C(=O)[C@@H]2[C@H](C)C=C[C@]3(O)CCC[C@H](C)[C@H]23)C(=O)N1O 1772591533 DJJMSZCINCMJLQ-GVSQSJMLSA-N 459.627 5.120 30 40 JKEB N#Cc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)cc1 2425460 ARKNIKLBKGXRTC-ODCIPOBUSA-N 464.886 5.437 30 40 JKEB Cc1cc(-c2ccc(/N=C/c3cccc4ccccc34)c(C)c2)ccc1/N=C/c1cccc2ccccc12 2839339 WMHKGZCGHZUNET-DNJOOXRZSA-N 488.634 9.778 30 40 JKEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1cc(Cl)ccc1OC 8385170 DDWICKWNPPHDGW-IIPXAIGGSA-N 466.390 5.291 30 40 JKEB CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 8818201 LJNBQOKVDPBJGC-RHLNUJDMSA-N 491.620 5.012 30 40 JKEB CCOc1ccc([C@@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 9128821 AEDQPWNWUZWIFX-QFIPXVFZSA-N 459.586 5.742 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OC(C)C 9197555 GUOPABUIXHCISN-AUEPDCJTSA-N 460.199 6.066 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O 9209481 ZKOUELAUSIZJLI-MUYCYJOBSA-N 489.527 7.205 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9244255 MJKREVRXYIFGTH-VWLOTQADSA-N 484.508 5.326 30 40 JKEB CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1 11690604 BSJHHPPTBFGIDA-JZZXMACJSA-N 451.636 5.933 30 40 JKEB COc1cccc([C@@H]2[C@@H](c3ccc(OC)c(F)c3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c1 12371605 DHTGEGCGXXDDMU-ZONZVBGPSA-N 451.501 5.743 30 40 JKEB Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1cc(-c2ccccc2)c2ccccc2n1 12574080 FHMGLEOKNZSITE-WEMUVCOSSA-N 486.623 6.832 30 40 JKEB S=C(N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1)Nc1ccccc1 12577234 UKYKSIVMOKEWMX-DXSSFCHOSA-N 487.456 5.729 30 40 JKEB CCc1cc(SCc2cc(=O)[nH]c3sc(C(=O)O)c(C)c23)n2c(nc3ccccc32)c1C#N 12603743 HXHYDDRYLLISTD-UHFFFAOYSA-N 474.567 5.124 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)nnc1C1CCCCC1 12800452 LUURDGHJOCWVDP-KRWDZBQOSA-N 454.640 5.860 30 40 JKEB CCOc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1 13575004 ZDMZCUKMCUIUCX-BUHFOSPRSA-N 491.565 5.188 30 40 JKEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1csc(-c2ccccc2)n1 13845693 MWPYPWNWMURJDA-UHFFFAOYSA-N 450.589 5.468 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(F)cc1 14134244 FNTCFJXLBWEZMJ-UHFFFAOYSA-N 454.571 5.345 30 40 JKEB CCn1c(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)nc2cc(Br)c(Br)cc21 16162785 SYWJMACFSUXGCY-DNTJNYDQSA-N 482.132 5.254 30 40 JKEB CCOC(=O)/C(=C/N1C(=O)/C(=C/C(C)=C\c2ccccc2)SC1=S)C(=O)c1ccccc1 17223347 MOQCUFDHYCMUQJ-LALMALAQSA-N 463.580 5.164 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 59239576 WYSRUJCDYAHFKK-IBGZPJMESA-N 454.313 6.426 30 40 JKEB Fc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1 59418309 GRUFTKZHUHQPFZ-VUTHCHCSSA-N 489.599 5.016 30 40 JKEB CCCCCCCCCCCn1c([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21 97954515 RRHMUDLHZMCPHS-HSZRJFAPSA-N 461.650 7.096 30 40 JKEB CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 100691464 HYUFYYLYVKDYDR-UHFFFAOYSA-N 456.656 5.289 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Br)cc2)no1 102368588 WMEGGEAOWQYMEI-JBCNATCCSA-N 497.345 5.159 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 102555725 YZNPNXTVHPWMSD-IUKMQXEJSA-N 484.483 5.327 30 40 JKEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102577501 YDPAJLCQFIJSRQ-SBXHHDGASA-N 460.530 5.487 30 40 JKEB Cc1ccc(C(=O)/C=C2\Nc3c(c(=O)oc4ccccc34)N=C2NC23CC4CC(CC(C4)C2)C3)cc1 102952252 BDKLWACFUMBWGM-QRVIBDJDSA-N 479.580 5.882 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc4ccccc34)C(=O)c3ccccc32)cc1 103321204 WFEWQRVKCAOTEO-GNVQSUKOSA-N 452.535 5.519 30 40 JKEB C=C(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 257371526 SLJTWDNVZKIDAU-IZNTZYCQSA-N 454.695 7.298 30 40 JKEB biogenic,in-vitro COc1ccccc1/N=C/c1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2)c(OC)c1 408544850 VOXHBAMLYGRPNG-VUTHCHCSSA-N 458.558 5.660 30 40 JKEB COc1ccc(COc2ccc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)cc2OC)cc1 408739395 WEZUJVHHENNWML-CFRMEGHHSA-N 495.000 6.136 30 40 JKEB C(=N/c1ccc(-c2ccccc2)cc1)\c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 408743024 YPLJWTDOJIBIIF-LZBRRTOVSA-N 474.607 9.229 30 40 JKEB N#Cc1c(/N=C/c2ccccc2OCc2cccc(Cl)c2)oc(-c2ccccc2)c1-c1ccccc1 408815408 JHDFRISLFSNRRY-QXUDOOCXSA-N 488.974 8.468 30 40 JKEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1C 408852664 HODMCKNHLFUZKH-YSHZOFOISA-N 452.319 5.013 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cn(Cc3cccc(Cl)c3)c3ccccc23)C2=C1CCCC2=O 408899690 VJOAQPTUWPNAHD-UHFFFAOYSA-N 471.000 6.386 30 40 JKEB CCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 408900263 XSIHSIBPHXQIMA-UHFFFAOYSA-N 497.679 7.361 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1cccc(F)c1 408911375 NGJAUTUHGPGGGY-YNTCVYINSA-N 462.546 5.956 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2OC)S/C1=N/c1ccc(N2CCCCC2)cc1 408928902 FWESNTDKHMGAPA-FCLXHUHZSA-N 492.689 6.156 30 40 JKEB FC(F)(F)c1ccc(N/N=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)cc1 408933237 IRPDWONXIPUDNC-MNDYBZJGSA-N 454.879 7.537 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)ccc2OCc2cccc3ccccc23)c([N+](=O)[O-])c1 408941886 PZQGTWAQIDPGRI-WGARJPEWSA-N 476.876 6.335 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccc(OCc4ccccc4F)cc3)cc1)N2 408943923 SSOHQHQGMWPGAI-PNPSRAFJSA-N 488.606 8.290 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(C(=O)O)cc1 409062321 RSOJLWCJEAQNIP-BEJYLZJOSA-N 483.549 5.459 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCc1cccc(C)c1 409071513 PFJVQYBJLVHSRM-IPBVOBEMSA-N 494.311 6.205 30 40 JKEB C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409160875 JSNPDRUGNJWBGC-GOSISDBHSA-N 494.794 5.324 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O 409165454 YKKKWEKZCVBGEZ-YDZHTSKRSA-N 460.942 6.027 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 409178718 MTTZOTPDYBXWHT-UQWIHIEBSA-N 471.560 5.230 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c(Br)cc1OC 409239716 DJADFYUVSMTPSO-SRWYGHAPSA-N 491.407 5.489 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCC1 409298037 VNBXIEALXWXKLK-UHFFFAOYSA-N 469.427 5.872 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Cl)s1 409320061 BJRXZJSVICOYLP-UHFFFAOYSA-N 450.789 5.804 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)C)ccc2ccccc12 409325779 AYTDMARLFCSUDD-KRWDZBQOSA-N 492.417 6.495 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 409364564 XWTWKIITSZHBGG-UHFFFAOYSA-N 475.039 5.290 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC#N)c2ccccc12 1531283261 QMMGIFNYQRQEIY-WEPAEKJRSA-N 462.351 5.033 30 40 JKEB Cc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 717365 RAXUPLCJGBXASB-WVXBCFDCSA-N 474.560 6.802 30 40 JKEB O=[N+]([O-])c1ccc(OCC#CCOc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(F)(F)F 1573257 STMIFLGHVXOMJI-UHFFFAOYSA-N 464.274 5.002 30 40 JKEB N#Cc1ccccc1COc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1I 2052393 MUAVQKPSCQFBBE-JOCHJYFZSA-N 497.361 5.439 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 2058480 SFQMQPVFPWQVBS-MUAVYFROSA-N 484.640 5.990 30 40 JKEB CCO[C@]1(C(C)(C)C)C=C(C(C)(C)C)C(=O)c2c1oc1c(C(C)(C)C)cc(C(C)(C)C)cc21 2272840 SJRYJRFFQFNBGD-SSEXGKCCSA-N 452.679 8.475 30 40 JKEB C=CCn1c(NC(=O)/C=C/c2ccccc2)c(C(=O)OCCCCC)c2nc3ccccc3nc21 2281504 MNGMXKWTVBLOET-WUKNDPDISA-N 468.557 5.769 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 2640595 CXNZZEYWNFDEMZ-UHFFFAOYSA-N 499.568 5.176 30 40 JKEB Oc1c(I)cccc1/C=N/c1ccc2nc(-c3cccc4ccccc34)oc2c1 3085113 HTIDBWOUOSMBAD-VULFUBBASA-N 490.300 6.709 30 40 JKEB C=CCn1c(SCc2csc(Nc3ccccc3C)n2)nnc1[C@@H]1COc2ccccc2O1 3415018 STFRIIODJIFUDM-NRFANRHFSA-N 477.615 5.777 30 40 JKEB Clc1c(Cl)c(/C=N/Nc2ccccc2)c(Cl)c(Cl)c1/C=N\Nc1ccccc1 4946410 WEONFQPMSITWDF-UIXGLJBASA-N 452.172 7.192 30 40 JKEB CCCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 6162531 LICLJLVQBDEQKR-DJUQAAIZSA-N 499.651 6.713 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1 8444423 MLLHNAXTYKLNBH-DLLPINGYSA-N 464.609 7.168 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8973800 AGYJSHCWZJGFCC-OAQYLSRUSA-N 478.501 5.600 30 40 JKEB CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 8980291 AXSVMWBWJAMOHW-HSZRJFAPSA-N 485.632 5.304 30 40 JKEB COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)/C=C/c3ccccc3)ccc2C1=O 9048080 KDFWDHKABUTNTG-RQXPBMLRSA-N 477.310 5.693 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(OCc2ccccc2)c(Br)c1 9233670 GKRRYPNZMAVZMG-KGENOOAVSA-N 465.372 5.920 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(OC)c1OCCOc1ccc(C)cc1 9763163 TVFQFBGONXWKKI-WGOQTCKBSA-N 463.559 5.526 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(Cl)c2)c1 13096928 QJAFLHPLABSRTA-UHFFFAOYSA-N 461.370 5.627 30 40 JKEB CC(=O)c1cccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2cccc(C)c2)c1 13286110 ZIBINOBHAHRQSM-SCMILFJUSA-N 471.607 6.376 30 40 JKEB C/C(=N\Nc1cc(C)nc(-c2cc(Br)cc(Br)c2O)n1)c1ccc(C)cc1 13548664 JHVOOGRHHGZQLV-DHRITJCHSA-N 490.199 5.827 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Br)cc1 14081395 HHDIQMUZZPTTLO-UHFFFAOYSA-N 497.340 5.643 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(I)c3)c2C#N)C1 14273271 KSGVPZSFPRUXFM-CYBMUJFWSA-N 464.372 5.628 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)Nc1ccc3ncccc3c12 15304942 SXGFDAGGPRCETM-OOXUFLSTSA-N 478.595 7.969 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1 16283276 RUKZMHOAIZVINR-NTFVMDSBSA-N 491.613 6.917 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc(SCc3ccccc3F)nc1N2 17177770 VVGVWXWDXHJPKQ-IBGZPJMESA-N 478.505 5.086 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(Cl)c(Cl)c2)NCCc2c[nH]c3ccc(F)cc23)n1 18063812 AAGVJHKNMYERDX-UHFFFAOYSA-N 499.377 5.461 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2cccc(OC)c2)cc1 18066749 MWOMBNKHBHRFCS-PBBNMVCDSA-N 468.553 5.624 30 40 JKEB C=CCOc1cccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 20868214 LAFIINHLRGFALW-SANMLTNESA-N 455.514 5.302 30 40 JKEB O=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 22574768 RETBGBJPRNMJKG-XGCWNURASA-N 464.956 6.587 30 40 JKEB O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O 33556733 HIMYOUQXQXMZRX-LTGZKZEYSA-N 479.535 7.204 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@@H]2c1ccccc1Cl 44858776 DCVUIHLEFLYWBB-JOCHJYFZSA-N 464.928 5.586 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(N(C)C)cc1 97951428 OZKNKFSAIMARQX-NDEPHWFRSA-N 484.725 7.518 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 100457023 MKQWKLVQHWTUOW-LGJNPRDNSA-N 489.251 7.136 30 40 JKEB CCCCCCCCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(NC(=O)OC)nc3c2)cc1 100951860 KMIPOXZXDAOKSX-UHFFFAOYSA-N 474.583 5.281 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S 100998794 WCEYXKCCBLUNFI-RGEXLXHISA-N 472.680 5.242 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2ccccc2)/C1=C(\O)c1ccco1 102897303 FLBOYHDFSBFNCK-LFVOPCPISA-N 493.541 5.189 30 40 JKEB CCCCCCCCOC(=O)c1c2c(n3ccc(-c4ccncc4)cc13)C(=O)c1ccccc1C2=O 103622562 BZIBPAYTGLQSCA-UHFFFAOYSA-N 480.564 6.294 30 40 JKEB CN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N/c1ccc(Br)cc1 103690997 IUBGAYCMJOKRSU-OFBVGVCLSA-N 486.313 5.058 30 40 JKEB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1/C(=N\Cc2ccccc2)SCC1(C)C 105085877 FVJMOGNYFBMMPG-SOYKGTTHSA-N 467.038 5.725 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 113834055 DKBPHYBWDGPERD-OEAKJJBVSA-N 499.419 6.863 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F 169795155 VRQXYADBEKKVLC-UHFFFAOYSA-N 478.308 8.553 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 248258272 LNXYVRKONSXUKZ-PRKOWYPUSA-N 498.701 6.407 30 40 JKEB biogenic C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1SC 408594013 CYSZQDJIQFJTLE-UHFFFAOYSA-N 476.627 5.649 30 40 JKEB CCCCN(CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1 408702838 TZTLZNBDIPWFAL-RPLLCQBOSA-N 486.678 5.419 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)O 408861544 SIXAVQARIFYQBL-IXWQAGOFSA-N 494.613 5.731 30 40 JKEB Cc1cccc(Cn2c(C)c(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)c3ccccc32)c1 408871400 XZULHRPHXJKIRA-YSMPRRRNSA-N 486.040 7.160 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Cl)cc1 408937390 JASVUZJDUWDREX-JJFYIABZSA-N 471.813 5.090 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1cccc2ccccc12 409021655 SAJXSULEUHYSAH-YZSQISJMSA-N 487.621 6.991 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(C(=O)O)cc1 409039032 QLAPYABFYJAFPU-LGUSAWBASA-N 482.352 5.076 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 409088470 JSFKZXYPWKKOOL-KVSWJAHQSA-N 472.854 6.716 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccccc1C#N 409102133 YBHUDXCUALFKHZ-XODNFHPESA-N 470.407 5.519 30 40 JKEB O=C(Cn1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c2ccccc21)Nc1ccc(F)cc1 409107483 WBRQNFMGQOTFIN-VPUKRXIYSA-N 455.415 5.279 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3c(CC)cccc23)C1=O 409140731 SCSJVSXOGCIUMO-MTJSOVHGSA-N 469.393 6.228 30 40 JKEB COc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1 409213613 PYQKXLOLHIULOB-OEAKJJBVSA-N 460.349 5.284 30 40 JKEB COc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1 409213767 TUPBHKLTQMUWTR-RPPGKUMJSA-N 450.800 6.819 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1C(C)C 409214949 YUKIEUIBLSEGAT-XGOSSBFKSA-N 486.468 7.086 30 40 JKEB CC[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409280218 JWMXRRDEEYPGJQ-HNNXBMFYSA-N 464.363 5.680 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409290426 SSNQRTWSHIYMEH-UHFFFAOYSA-N 473.020 6.696 30 40 JKEB CC(=O)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409293215 JQTCHROIBBWAQY-UHFFFAOYSA-N 497.176 5.397 30 40 JKEB CCOc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409299054 QPLLBMZZIUXCAY-UHFFFAOYSA-N 484.468 5.007 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2)o1 409320152 CBIQAZNNCKAVLS-HNNXBMFYSA-N 450.336 5.815 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)ccc1OCc1ccccc1 409333912 FVNLRXZEKYMEGG-XHDUNHONSA-N 465.600 5.496 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)ccc1OCc1ccccc1C#N 409337697 YIEGXEUZXNLXMU-OZSIIKSNSA-N 490.610 5.368 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 409344182 GBKDDUAUZJQRAV-OAHLLOKOSA-N 457.397 5.010 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 409365310 ZMYBREAVROIVJF-UHFFFAOYSA-N 452.649 5.554 30 40 JKEB COC(=O)[C@@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383390 IHRRQZOQPKPCPU-LYIFJOSZSA-N 496.350 5.193 30 40 JKEB C=C(C)[C@@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037879087 QODZXQBKHBDUGN-VTKNMLBTSA-N 456.966 5.954 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 1069891 QMRWQLBKGNDXKA-QTEAAIINSA-N 467.953 5.640 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(F)c2)cc1 1414698 JJMXHFMBFKQULN-RUZDIDTESA-N 454.501 5.436 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 1414786 UIHIJFFJTYPQOD-HSZRJFAPSA-N 457.917 5.037 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 2151408 JXAYBLWXLRIJNB-AREMUKBSSA-N 464.565 5.668 30 40 JKEB N#Cc1c(NC(=S)NC(=O)c2ccccc2I)sc2c1CCCCCC2 2316447 IIEDDALCLLPIFG-UHFFFAOYSA-N 495.411 5.010 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)cc(OC)c1OC 2345375 LYAICNMSXWZEJL-NKVSQWTQSA-N 470.880 5.700 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)cc1C 2363225 JXSHPZDPIJEMFX-VKINRBECSA-N 489.666 6.412 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C 8838154 JYDJQWJSOOCYCO-GOSISDBHSA-N 469.906 5.104 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccc2c(c1)OCO2)OCCCO4 9058661 CNCQQZQRIXUPLG-FQEVSTJZSA-N 471.553 5.216 30 40 JKEB biogenic CCOc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9243578 OBODMTMBMNSHJP-NOTUDOMSSA-N 470.481 5.176 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9243899 HSARWYDMTFNXJF-LJQANCHMSA-N 472.722 5.474 30 40 JKEB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 9375914 LXOBNCROHONORN-ZDUSSCGKSA-N 454.577 5.067 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n(C2CCCCC2)c1C 9469296 YMZRYOYXHPGHOH-UHFFFAOYSA-N 474.634 5.671 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)n1 9634043 NRQUKSFNMIQVBC-HNNXBMFYSA-N 467.959 5.415 30 40 JKEB CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 9851067 WAVVEGURMGNXBI-FJOMVMCCSA-N 491.588 5.427 30 40 JKEB CCc1ccc(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)cc1 13562169 MPJBNIAOBDELDJ-BYYHNAKLSA-N 460.647 5.342 30 40 JKEB Cc1nn2c(c1-c1ccc(Cl)cc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCc2ccccc2)cc1 13839251 AELPYMCAYVQUFT-LJAQVGFWSA-N 496.010 7.113 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 13879671 AUESTAPULXQXME-UHFFFAOYSA-N 493.658 5.203 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)S2)cc1 15229878 YDCLBCLEJJMKGN-HMAPJEAMSA-N 495.398 5.928 30 40 JKEB O=C1C/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](c2ccccc2)N1c1ccccc1 17175536 XEJJWWQGYOIGLR-ZMKXUELPSA-N 458.974 6.410 30 40 JKEB COc1ccc(OC)c(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 19855644 BMFSLNPXYXQJNG-ZTKZIYFRSA-N 486.593 5.850 30 40 JKEB COc1ccc(C2C3=C(C[C@@H](c4ccccc4)CC3=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 22711820 VWUYLHBEOBHNMV-DNQXCXABSA-N 475.588 6.184 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 24081020 TXWPWGXDIRLFMR-SANMLTNESA-N 476.617 5.213 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(C)c(C)c4)NC3=O)c2C)cc1 32138978 TYEGQWZBIZZJPT-BUVRLJJBSA-N 473.598 5.779 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3OC)c2c1 35164976 SBDZAEDQTKXMEI-MHZLTWQESA-N 496.563 5.315 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)S/C1=N\c1cccc(C(=O)O)c1 35656499 BPKNZXICPQKWBY-BEJYLZJOSA-N 483.549 5.459 30 40 JKEB O=C(OC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21)c1ccccc1 36612647 JGUVUIWDBOUQGK-UHFFFAOYSA-N 495.556 5.300 30 40 JKEB CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49672417 DKCXDBVCCJEJLV-ZXYASIKESA-N 483.616 5.009 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc3nc(SCc4ccc5c(c4)Cc4ccccc4-5)sc3c2)cc1 59472553 QWUDCNNBZYRZTJ-MUFRIFMGSA-N 493.613 7.819 30 40 JKEB CC(C)=NNc1nc2cc(C)c(NC(=O)COc3ccc(Br)cc3)c(C)c2s1 72228823 CKQAPWKPFRFCGZ-UHFFFAOYSA-N 461.385 5.501 30 40 JKEB CCCCCCCCCn1c(O)c(C(=O)Nc2ccsc2C(=O)OC)c(=O)c2ccccc21 97950378 URSOLCHKXJMRDP-UHFFFAOYSA-N 470.591 5.558 30 40 JKEB Fc1ccc(/C=N/c2ccc3nc(S[C@@H](c4ccccc4)c4ccc(Cl)cc4)sc3c2)cc1 100413569 WMOQKROGWXPCID-FLANDWEYSA-N 489.040 8.721 30 40 JKEB CCN1/C(=C2/S/C(=N\[C@H](C)c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 102592482 QAJWIBHZQPFNKD-HHUARDLASA-N 485.678 6.723 30 40 JKEB Cc1ccc(C(=N/CS(=O)(=O)c2ccccc2)/N=c2\sc3ccccc3n2-c2ccccc2)cc1 102884439 ACTPOZBZYPVOFK-ZUELCTOOSA-N 497.645 5.779 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 108771830 DZJDPVIVWUOJTC-WOJGMQOQSA-N 492.778 5.360 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 408623781 STXRVSGNELDDSB-UHFFFAOYSA-N 450.560 5.230 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCc1cccc(C)c1 408758305 IONNIBOEVWYTQC-IMRQLAEWSA-N 498.648 6.765 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/S/C(=N\CC)N(CC)C2=O)cc1Br 408854080 XDLNCQGMRNPWMW-JHXOMCITSA-N 474.218 5.089 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@H]4C)C3=O)c2C)cc1 408864405 ZWBWXRWTFILKQL-WHGSMTEJSA-N 499.680 7.285 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)cc(OC)c1O 408917456 UVHPPXCINXAASL-JLYGMLMHSA-N 486.593 5.942 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408965646 LEAGILKFTFAFCM-RGVLZGJSSA-N 480.433 5.326 30 40 JKEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccc(Cl)cc1Cl 409034191 PTIDSCFEKCCCBZ-YLKCYHHESA-N 493.206 6.295 30 40 JKEB C=CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409070348 YRWYXIFIZFBHLH-LSHDLFTRSA-N 491.207 5.229 30 40 JKEB O=C(O)c1cccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Br)c1 409107406 RQBJJETWRDHNJF-YPXUMCKCSA-N 494.267 5.586 30 40 JKEB CC(C)Oc1ccc(OCCn2cc(C=C3C(=O)c4ccccc4C3=O)c3ccccc32)cc1 409134578 SFYDDJSBHSQJBX-UHFFFAOYSA-N 451.522 5.970 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1)[C@H]1C=C[C@H]2CC1 409177394 DEKOYKGCQHRVFQ-SZEPRXPOSA-N 455.341 5.104 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)cc1 409186764 HOXNYLGDGMAGGR-UZWMFBFFSA-N 452.642 7.711 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1Cl 409211602 LZSFRMDWUVUOCH-RWPZCVJISA-N 464.790 7.894 30 40 JKEB O=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccc(Cl)cc1 409225299 MRWIJLWHENOCEV-UHFFFAOYSA-N 477.944 5.486 30 40 JKEB C#CCOc1c(CC=C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409297571 LOKNXCUEEFCVNH-UHFFFAOYSA-N 455.558 5.076 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1cccc2ccccc12 409369527 CLOOGCREYNZHMC-YKQZZPSBSA-N 468.553 6.115 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc(C)c1O 409373159 NJQRZRFEEPRQJO-DFZXFXTASA-N 467.594 6.337 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C 409402443 FGDOUTDGCOLHAS-UHFFFAOYSA-N 472.501 5.040 30 40 JKEB CC[C@@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531337313 XHZAKOAXFXYDCN-FNZHEXKESA-N 499.453 5.798 30 40 JKEB C=C[C@H](CCCCCCC)[C@@H]1C(O)=C(C(=O)[C@@H]2[C@H](C)[C@H](O)C=C3CCC[C@H](C)[C@H]32)C(=O)N1O 1772591082 DVZSMECGIBRTNT-MGRJONEJSA-N 459.627 5.120 30 40 JKEB CCCCNC(=O)CSc1nc2ccc(/N=C/c3cc(Br)ccc3O)cc2s1 2188050 RGIHETULSZYMFH-FOKLQQMPSA-N 478.437 5.523 30 40 JKEB COc1ccc(-c2oc(NC(=O)COc3c(C)cccc3C)c(C#N)c2-c2ccc(OC)cc2)cc1 2375996 MOSDWXIEUBVKTI-UHFFFAOYSA-N 482.536 6.137 30 40 JKEB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c3ccccc3n2)c1 2741818 JHKZSHSJTXMYPQ-FQEVSTJZSA-N 479.649 7.547 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Cl 2772126 UPHSNEKDYHGIRW-QYBDOPJKSA-N 496.003 5.672 30 40 JKEB CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 6143655 SZTIPVBSKMLUSP-OAHLLOKOSA-N 464.418 5.779 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 6194316 RFHIOYYCZGIWOR-LJQANCHMSA-N 494.576 6.623 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1SCC(=O)c1ccc([N+](=O)[O-])cc1 6474166 PUSKMYIDGJCDGS-UHFFFAOYSA-N 485.952 6.824 30 40 JKEB CN(C)c1ccc(N2C(=S)N(c3ccccc3)C(=N/c3ccccc3)/C2=N/c2ccccc2)cc1 8399343 PKVISDSYXDSWLG-UCOKIVQFSA-N 475.621 6.825 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(C)c(C)c1 8452295 BUOKJOOJIHMJQB-HYXNHMAPSA-N 467.594 6.378 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(Br)cc3)sc2c1 9008185 BZUFZNADJZYULW-LJQANCHMSA-N 495.354 5.743 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)c1 9456804 GIESGPHRUJTXLC-IPPBACCNSA-N 468.948 5.571 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2CCCCCCC(C)C)n1 9466497 RKHFEVUWILTTTB-HXUWFJFHSA-N 482.675 5.737 30 40 JKEB COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(F)c3)C3=C2CC(C)(C)CC3=O)cc1 9775626 XXPPDJDQLBXDIW-UHFFFAOYSA-N 473.588 6.725 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 13098762 CHQVYJZWYUJBSK-UHFFFAOYSA-N 459.962 5.249 30 40 JKEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)S/C1=N\c1ccccc1 13881604 ZUIKHOKSZMRPIC-MXHYXOMCSA-N 482.403 5.490 30 40 JKEB O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/c2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1 15135316 WWJHEKOCNUFFOC-QTEFQQTGSA-N 457.529 6.952 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1cccs1 15826282 ROMWCOBCZJIKGK-RUZDIDTESA-N 458.583 6.214 30 40 JKEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccccc1 16040088 NLWIDYSIBNZSQY-OMUKXZKBSA-N 464.602 6.521 30 40 JKEB biogenic CCOc1ccc(O)c(/C(CCCCCCCC/C(=N\O)c2cc(OCC)ccc2O)=N/O)c1 16689303 REPLXEDGLHFAMO-LMCGJEQXSA-N 472.582 6.073 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(OCc2ccccc2)c1)c1cccs1 16734804 LDPKOZPHDNLDGC-RUZDIDTESA-N 482.561 5.501 30 40 JKEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@H]3c3ccc(Cl)cc3)oc12 16742291 RHWZKJNLANKKNK-SFHVURJKSA-N 481.917 5.038 30 40 JKEB COc1ccccc1[C@@H](C#N)N1CCCN([C@@H](C#N)c2ccccc2OC)C1c1ccccc1 19326008 MHLPIKATMUFPOY-GYKVFZPVSA-N 452.558 5.240 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19832335 CASFZXDAXQXEDV-CYFREDJKSA-N 480.402 5.762 30 40 JKEB CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)c1 32114547 KMQIEBGBFMTDLD-MZJWZYIUSA-N 485.809 6.744 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 35164452 QKIJMNYNERGGDC-RUZDIDTESA-N 493.604 5.465 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3c(Br)c(C)n(-c4ccccc4)c3C)S2)cc1 59104971 BCGVAHWFHJJAHF-STZFKDTASA-N 496.430 6.147 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)cc1Br 83316682 TXWIJEZMTLGVNV-NDENLUEZSA-N 457.393 5.391 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 97953982 POPWRRRQQUHKNY-QFIPXVFZSA-N 478.054 5.519 30 40 JKEB COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1 100292746 SMCBDXVQULAPJI-WYMPLXKRSA-N 469.975 6.909 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 100437211 AHKHCBAWPWCHQW-WITODYBWSA-N 490.628 6.938 30 40 JKEB O=C(NCCc1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 102064342 BAYNQSWLMGYQIC-UHFFFAOYSA-N 483.680 5.440 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 102882509 JLSQMRPUPNEHNW-JBCNATCCSA-N 492.578 5.391 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1 102894179 GWFKLUXYTNFWHA-WOOAAIBNSA-N 493.541 5.189 30 40 JKEB CCCCCCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530093 LCOYWFGCKKYREK-ISLYRVAYSA-N 470.504 9.882 30 40 JKEB C=CCOc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)c2ccccc12 225920839 MPYQLSSYGLMKCI-UHFFFAOYSA-N 471.475 6.114 30 40 JKEB C=C1CC[C@@H]2C(C)(C)[C@H](OC(=O)/C(C)=C\C)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 238773756 RXCOPEUPNGTASP-NNVQQGJISA-N 464.602 6.459 30 40 JKEB biogenic,in-vitro COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1ccc(Cl)cc1 408737628 FFLWWQSPLBPMMX-FMCGGJTJSA-N 499.419 6.781 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)cc1 408742847 SYZXOSKXNYVMSX-QRVIBDJDSA-N 499.419 6.863 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1CC=C 408773572 VEVBTZNJYMNTSC-DEDYPNTBSA-N 495.373 5.026 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)ccc1OCc1cccc(C)c1 408873788 XBSBUHXDAOQMEK-QQXSKIMKSA-N 488.609 6.181 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccccc1Cl 408885811 BFBCPCGXHYOREZ-OPEKNORGSA-N 461.305 5.720 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1O 408894758 FQVZOLDFIPIVJS-UHFFFAOYSA-N 463.961 5.668 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC 408899063 SJFVXUAOAPGRNJ-UHFFFAOYSA-N 488.024 5.587 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1CC 408914079 SLKPRXQDZNRHIV-FUQOYWQNSA-N 487.581 6.360 30 40 JKEB CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 408947158 ZRBNGBOIDSZZSW-KFNOWRKPSA-N 473.414 7.425 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)S2)cc1 408963998 FBXJJUKPSOWAOP-ZMOGYAJESA-N 492.431 7.196 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cccc(OC)c3OC(C)C)C(=O)N2Cc2ccco2)cc1 409010273 BOSJLIPJQGPHGY-VRXUDNSFSA-N 478.570 5.888 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(N4CCCCC4)cc3)N(C)C2=O)cc1Cl 409011173 MPOOHYHPXMDCME-VSOGUBEESA-N 484.065 6.741 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CCC)C2=O)cc1OCC 409077347 DVBPSANKNPOUDU-SGXAETBLSA-N 456.995 6.318 30 40 JKEB COc1ccc(Cl)cc1/N=C1/S/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1C 409154997 HZWLMPQKKBXVNM-RDQSSUSYSA-N 468.918 5.541 30 40 JKEB Cc1ccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)c(C)c1 409208763 DERMNOYWJXMISD-FJEPWZHXSA-N 464.443 7.927 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/c3cc(Cl)ccc3C)cc2Cl)cc1Cl 409208868 DUCFMWWIADIBGL-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc2c(cc1Cl)OCO2 409287774 ZDTGDICKZGFYOX-UHFFFAOYSA-N 478.291 5.727 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc(C(F)(F)F)c1 409292550 HBDDOFZUCRWMKV-UHFFFAOYSA-N 489.295 5.413 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(C(C)C)c3C)cc12 409304281 JMYQIQJIBSEAOY-UHFFFAOYSA-N 454.530 5.700 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4cccc(F)c4)o3)cc12 409306403 QBEQZNWZTIJXDU-UHFFFAOYSA-N 479.467 6.100 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 409319647 JPZUKKNWJQTPFY-HNNXBMFYSA-N 494.349 5.254 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409365967 YFBSLXULKGQZRL-QHCPKHFHSA-N 491.661 5.193 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1C 409377176 FJHCLSSGFUDBGI-QDTIIGTASA-N 486.450 5.694 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCc2ccccc2)cc1 1531230149 PFXNVVCJVVKEGV-CTOFZRSPSA-N 490.401 6.134 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(C)(C)C)c1 1531264838 KBAIMSXAIZXZNM-JOBSNELWSA-N 470.411 5.980 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2cccc3ccccc23)cc1 1531383382 HWYDSIWWSODYRY-QNKGDIEWSA-N 481.555 6.678 30 40 JKEB CC(C)Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384273 FRVYVDCMDBEWQH-CVKSISIWSA-N 462.347 5.495 30 40 JKEB O=C1CCCC2=C1c1c(ccc3ccccc13)N[C@@H]2c1ccccc1I 647110 IPOVLDVMIIJSKZ-HSZRJFAPSA-N 451.307 6.118 30 40 JKEB COc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1 718260 DYSRQKPJDLJHSR-IIMAJNMQSA-N 496.563 5.461 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)c2C#N)C1 845090 BLXFUKQLPOACMX-NSHDSACASA-N 471.464 5.318 30 40 JKEB Cc1ccccc1NC1=C(C(=O)c2cccs2)[C@H](c2ccccc2)N(c2ccccc2)C1=O 3624759 JCNNPDLXLCBLCT-SANMLTNESA-N 450.563 6.394 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 4019626 HOEXVFWGECCMIG-VWLOTQADSA-N 469.541 5.421 30 40 JKEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccco3)CC2=O)N1 6077331 QKXVGKOVOJTCIG-VOIUYBSRSA-N 459.933 5.328 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 6245203 PQSNLKNCJAHJBN-LJQANCHMSA-N 484.024 7.368 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(Cl)ccc3C)n2)cc1 6245783 CVNMXMGPGHUZRW-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1 8821775 UYCIDNBOPKXQMX-IWIPYMOSSA-N 479.001 6.382 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9374200 GXRAPAYCOIWALB-CLYVBNDRSA-N 499.563 5.196 30 40 JKEB N#Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(O)cc2)CC3)cc1 9632972 SSLXNKWIMWOLNA-HMMYKYKNSA-N 475.504 5.094 30 40 JKEB Cc1cccc(-n2c(SCC(=O)[C@@H](C#N)c3nc(C)cs3)nnc2-c2ccc(Cl)cc2)c1 9670790 WXIZKQJIMGBPKX-LJQANCHMSA-N 480.018 5.630 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@H](O)C[S@@](=O)Cc1ccccc1 9761308 WTDHSKFUWXVDGD-PBNKOMEISA-N 482.574 5.102 30 40 JKEB CCOC(=O)N1CCc2c(sc(/N=C/c3cccs3)c2C(=O)Nc2ccc(OC)cc2)C1 9907649 RHPCCWZOQUBMAP-ZMOGYAJESA-N 469.588 5.336 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1ccc(Cl)cc1Cl 12347046 SDFWUDFNTABZRO-IBGZPJMESA-N 454.357 6.085 30 40 JKEB COc1ccc(C(=O)/C=C/c2ccc(OC)c(OCc3ccccc3)c2)cc1CSCC(=O)O 13216678 NKHFDXIEXUCMKD-DHZHZOJOSA-N 478.566 5.497 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)sc2c1CCC2 13608519 MSKHSGVVZHAYFA-CZUORRHYSA-N 463.510 5.279 30 40 JKEB COc1cccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)c1 15134997 AHVOSJBQWZEZBP-CVKSISIWSA-N 484.520 5.338 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN(CC(C)C)CC(C)C)C1=O 20648422 LNSOOXPZUHBNPH-GATIEOLUSA-N 469.578 5.148 30 40 JKEB N#Cc1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)oc(-c2ccco2)c1-c1ccco1 27515731 OCMKLGDJAVTWQD-UHFFFAOYSA-N 461.433 6.732 30 40 JKEB C=CCn1c(-c2ccccc2)c(NC(=O)c2ccccc2)s/c1=N\c1ccc(OCC)cc1 28405622 KRUZYPIXXUFCPW-DQSJHHFOSA-N 455.583 6.286 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1cccc(Cl)c1 33793741 USVHRUJSJAJHHK-DICXZTSXSA-N 452.938 5.615 30 40 JKEB CCCOc1ccc2ccccc2c1CN(C)c1nc(O)c(C#N)c(-c2ccc(OC)cc2)n1 40122668 JSJLZUYHNDAVFW-UHFFFAOYSA-N 454.530 5.308 30 40 JKEB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 48860858 MLPGAKGZEUFMJF-ZLEPXXLCSA-N 468.510 5.323 30 40 JKEB COc1cccc(CN2C(=O)/C(=C/c3ccc4c(c3)OCO4)S/C2=N/c2cccc(C)c2)c1 96401996 HOGTZZVXBGYUMP-KFXLMUERSA-N 458.539 5.537 30 40 JKEB O=C(Nc1cccc2ccccc12)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 97944901 ICWHDWZIKNIVNT-UHFFFAOYSA-N 451.235 5.677 30 40 JKEB Cc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 100138462 KRYRQHUNNWGSEI-NJZRLIGZSA-N 457.533 7.779 30 40 JKEB CCCCn1c(/N=C/c2cccc(Cl)c2Cl)c(C#N)c(-c2ccccc2)c1-c1ccccc1 100176598 TYGNZOPJNGDIDH-BIZUNTBRSA-N 472.419 8.551 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 100597668 MTHOMJKKJPYPHK-BJFGDUBASA-N 491.584 5.113 30 40 JKEB O/N=C1C(=C\c2ccc(Cl)c(Cl)c2)\CCC[C@@H]\1[C@H](NO)c1ccc(Cl)c(Cl)c1 104283766 WJLNMDAGYMKYBT-SEGNHWOHSA-N 460.188 7.034 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(OCC)c(OCC)c1 104360314 RPIAHZWJYGRWEY-KRUMMXJUSA-N 491.786 7.763 30 40 JKEB Cc1ccc(/N=C2\O[C@@](c3ccc(C)cc3)(C(F)(F)F)NC(=S)N2c2ccc(C)cc2)cc1 105919317 RRLMFKCQTMZZPP-YUFKADFFSA-N 469.532 6.426 30 40 JKEB C=CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 226360981 XPGSMRZIDPBWFG-UHFFFAOYSA-N 493.124 5.528 30 40 JKEB CCCCCCCCOc1ccc(N=[N+]([O-])c2ccc(OCCCCCCCC)cc2)cc1 256135101 LMDKWWQEAJSHLR-UHFFFAOYSA-N 454.655 9.091 30 40 JKEB Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 408593686 QXFJILRZVNTPSE-KBVAKVRCSA-N 469.972 6.749 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)ccc1OCc1ccc(Cl)cc1Cl 408668059 QUQBDGHPMPJRBY-UUILKARUSA-N 457.353 6.876 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2cc(C(=O)O)ccc2C)c1 408672242 MOMCOXIOQGRMDU-UHFFFAOYSA-N 452.595 6.805 30 40 JKEB O=C(Oc1ccc2ccccc2c1/C=N/c1ccc(F)cc1)c1sc2ccccc2c1Cl 408733784 QSSBSUFONFNRDA-WKULSOCRSA-N 459.929 7.817 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1c(C)n(Cc2ccccc2F)c2ccccc12 408794027 HOJVBUHXLKKKNG-MHZLTWQESA-N 492.550 5.879 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c2ccccc21 408819975 SFPXDBURNUMKRB-NDENLUEZSA-N 453.951 5.058 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)cc(Cl)c1OCC 408843161 QPKDSOOCMVBUHA-LJQANCHMSA-N 458.341 5.524 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1 408871092 VVLUCOFHRXTQAS-ODLFYWEKSA-N 455.879 5.408 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(Cl)c3)c2C)S1 408871668 ZQDZODLNMLMAGE-YVNNLAQVSA-N 486.424 6.610 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1OC 408909655 HPTWIJREOYVSON-VTSZLXMKSA-N 474.582 6.078 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCC(C)C)C(=O)N2c2ccc(C)cc2)cc1 408910487 GVVCSDITVNNEEK-GIEPNVOJSA-N 456.611 7.147 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC)c(Br)c2)C1=O 408999477 CZGVZGVDBFEYSJ-AQTBWJFISA-N 474.376 5.391 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc(Br)cc1 409059513 QEMAIUPFYGEGFG-AFUMVMLFSA-N 495.402 5.466 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409081789 QGIVSZMWPSQYIZ-MOSHPQCFSA-N 497.956 5.159 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409102002 ZWUUUFRIGVXWTA-WOJGMQOQSA-N 494.794 5.912 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(Cl)cc1 409106084 MHTOQEMUOAHZPY-ORBVJSQLSA-N 470.278 6.441 30 40 JKEB O=C(Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(Cl)cc1 409124221 ADJNZYFAHIHLBN-UHFFFAOYSA-N 479.923 5.818 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)S/C1=N/c1ccc(F)cc1 409236533 SRFVRHXTEZMOBP-XNMVVWAFSA-N 477.561 5.644 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)C2=C1CCCC2=O 409266451 WXUKOZLMVFCDAK-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc12 409284716 VKRJNELBFMLZLR-UHFFFAOYSA-N 492.539 5.574 30 40 JKEB C=CCn1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21 409298267 WGBDJFGEJCVKII-UHFFFAOYSA-N 474.520 5.841 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(F)c2)o1 409300965 ZAZULHYKXBRZHY-UHFFFAOYSA-N 454.299 5.564 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc(C)c1 409303609 NQOODTUXWPOJEM-UHFFFAOYSA-N 463.379 5.483 30 40 JKEB CC[C@H](C)Oc1cccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409323613 OSQFWGRVECHWEU-HOTGVXAUSA-N 456.384 5.732 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4cc(OC)ccc4OC)cc3)C2=O)s1 409335547 JWUNGLMEOXPYJK-XQFVIFQYSA-N 481.599 5.115 30 40 JKEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc2ccccc12 409347025 NAXNAPQHQPOSCB-UHFFFAOYSA-N 499.954 5.769 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409361468 SRGXCXFOUJYKLS-HXUWFJFHSA-N 475.445 6.190 30 40 JKEB C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)CSc3ncnc4[nH]cnc34)CC[C@H]12 685939952 RPLOHIUBYIHFNL-RXGYFCCFSA-N 464.635 5.162 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccccc2)o1 1531276689 QUPXZYWNLFYKHX-CAUYNWHBSA-N 482.403 6.299 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 870822 RRQCVCDTEKXGHI-XMMPIXPASA-N 467.949 5.069 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1 2190920 XZIFMZBKNHGSCB-IVZQSRNASA-N 459.658 5.468 30 40 JKEB CC(C)(C)c1ccc(CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)cc1 3094835 HPQZDVOHNIEBEZ-MZJWZYIUSA-N 467.059 7.996 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)nnc12 3290475 KABVAEPELYQIBU-DEOSSOPVSA-N 495.608 5.319 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)sc2c1CCCC2 3393149 AGCZPEPTXZKIBA-UHFFFAOYSA-N 490.585 5.068 30 40 JKEB COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(/N=C/c3ccccc3Cl)cc2)cc1 8399579 WISZMQVUKPADQT-CLCCEFQUSA-N 465.984 7.455 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@]12C#N 8666539 FVGRHJMGMRLGAA-YMPZKCBVSA-N 453.681 5.346 30 40 JKEB CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC)[C@H]3c2ccccc2)cc1 9043646 IYMQIBPDNMHHID-BNHRFMORSA-N 494.635 7.176 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)n1 9125095 XGNKGFGGWRYXSQ-QGZVFWFLSA-N 452.992 5.472 30 40 JKEB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccccc1C#N 9234955 XAPHUGWPWRHMMS-UHFFFAOYSA-N 457.555 5.380 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 9272776 OSLPPHYKQNQFNP-JOCHJYFZSA-N 478.342 5.631 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)ccc1OCc1ccccc1Cl 9305502 UHEPGHBGCAQJQA-BFCUSEMNSA-N 493.028 6.778 30 40 JKEB CCc1cc(C(=O)OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)s1 12636092 FLYKHZWACCCHKH-QTJUSOIVSA-N 493.610 5.262 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)nc1C 13551469 RUUQNKVGEZVQKY-LJQANCHMSA-N 480.542 5.046 30 40 JKEB COC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](Nc1ccc(Cl)cc1)c1ccccc1 16189629 JLWPHRZIVVZZJI-VSGBNLITSA-N 468.984 6.572 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@@H]2c1cccc(Cl)c1 18250682 HFLJXONATNMDAJ-AREMUKBSSA-N 456.973 6.793 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cccc(Cl)c1 28615396 TYBMIGPOXSUCRB-JXAXBCJLSA-N 474.051 6.513 30 40 JKEB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=N\Nc2ccc(C)cc2)cc1 32598171 SHPWTJMSHSQDJM-WQQDDYOMSA-N 469.570 5.846 30 40 JKEB O=C(COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl)Nc1ccccc1F 33655855 MHYQESYZWQGINM-UHFFFAOYSA-N 495.934 5.625 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 33711426 CHJTUJFFVIAQDJ-UHFFFAOYSA-N 478.673 7.387 30 40 JKEB C=C(C)[C@H]1CC[C@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O 33735373 JGNPDWQZTUZFHK-LXSLTZPHSA-N 470.694 7.660 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3cccs3)c2c1 35164105 HMOZOMVZDJFSSI-UBWSOHEKSA-N 484.577 5.459 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cc2cccc(OC)c2o1 35198819 GNONDYKRKZAEDE-UHFFFAOYSA-N 489.384 5.924 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S1 59224159 JBVHQYVXUXVVCK-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB N#CCCSc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc(-c2ccccc2)o1 65453201 ICQCFSXSNIGIPB-UHFFFAOYSA-N 464.494 5.492 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)C(=O)Nc1nccs1 100097385 HTBUIXOWGCPVIR-LITAXMHPSA-N 459.021 6.276 30 40 JKEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N\c2ccc(Cl)cc2)S1 100142812 QNEBLEQEBQACIC-MVQVBJGYSA-N 481.980 5.682 30 40 JKEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)S/C1=N/c1ccccc1 100280134 ZUIKHOKSZMRPIC-REHDBGDWSA-N 482.403 5.490 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1cccn2cc(-c3ccccc3)nc12 101055345 TXIZKRFVFCKZSV-FOKLQQMPSA-N 471.152 5.983 30 40 JKEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 101062620 IXKFTJRJKUVGLB-LFVOPCPISA-N 497.414 5.829 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 102368973 UPECBCZIOZOMLO-WOOAAIBNSA-N 454.935 5.210 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 102484767 MMLQPVKQTFYXMB-COUQNMRISA-N 488.540 5.687 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102518563 QPWFRDYDGMFWPM-YDJIHCHBSA-N 464.474 5.053 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C 102725370 CJRCJZXHDUKGAW-NHFXJNLRSA-N 490.581 5.162 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102930569 SMSNTRWAHWJIBI-ZHHPLPSFSA-N 462.933 5.146 30 40 JKEB CCCC/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1ccc2c(c1)OCO2 102960402 XBJPSCFBGAHBFN-SZKMXGIOSA-N 464.410 5.352 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)N=C2S1 103605632 BJNZQXACHDQTOW-ZQFCNSAKSA-N 479.562 6.143 30 40 JKEB CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 118918545 GFSADSWYLWESJW-RXSZULPSSA-N 453.667 5.862 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N\c3ccc(C)cc3Br)c3ccccc32)c1 408544997 WRMQIYSLSLPQJA-VYYCAZPPSA-N 461.359 6.298 30 40 JKEB C#CCOc1c(I)cc(CNc2ccc(F)c(Cl)c2)cc1OCC 408610671 RHUFJVRLKOGRCQ-UHFFFAOYSA-N 459.686 5.107 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)sc2c1CCCC2 408740799 MPVFTKGJGNLHGN-UVHMKAGCSA-N 469.379 6.730 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 408928937 LUKCLLQUXDUMFZ-SPENCLSHSA-N 455.583 5.424 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cccc(F)c1 408942274 YTYWCDQHWRHKPK-CFRMEGHHSA-N 454.414 5.066 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)o1 408994099 FRCKXJKOSWCQSE-FDVSRXAVSA-N 488.565 6.167 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OCC 409059071 OUIOZSFKUDRCCP-JUMVDPBBSA-N 468.575 5.586 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C1=O 409072454 VMVVSHOFGSAWDG-CAOOACKPSA-N 489.207 7.102 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1cccc(C(=O)O)c1 409080327 NCBBYXNGNYUZED-RUOGATEASA-N 459.615 6.627 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCc1ccc(C)cc1 409103750 FMPLEFGAYMBZEL-IPBVOBEMSA-N 494.311 6.205 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409118271 NOZAFMFDLIBJSX-UHFFFAOYSA-N 452.938 6.485 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409171609 AUGMNQKRSWLGAE-SRZZPIQSSA-N 499.386 5.521 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1 409213189 SZABYXWESODQMQ-KKMKTNMSSA-N 480.826 6.827 30 40 JKEB O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1)Nc1ccc(Cl)cc1 409220177 VHENAMHDHYGEFL-UHFFFAOYSA-N 476.960 5.059 30 40 JKEB CC(C)OC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409282742 QHFOVRNXIFIXJA-UHFFFAOYSA-N 481.508 5.022 30 40 JKEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 409288693 ISRHSAIIFNILSB-UHFFFAOYSA-N 498.421 5.475 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(C)(C)C 409303823 JWXXOAIMFSWOFL-UHFFFAOYSA-N 476.802 5.682 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)CC 409316409 QAJCIGYPHITUAM-LSDHHAIUSA-N 490.829 6.385 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)o1 409363960 VVODMNUINRNQAZ-ZVHZXABRSA-N 479.517 5.646 30 40 JKEB COc1cc(OC)c(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc1Cl 409365932 QFQLMHMWZVMGNX-WCMJOSRZSA-N 470.956 7.523 30 40 JKEB Nc1ccccc1N=C(c1ccc(-c2ccccc2Cl)o1)c1ccc(-c2ccccc2Cl)o1 585655914 PSXZDYUJRYQUMO-UHFFFAOYSA-N 473.359 8.265 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(C(C)C)c2ccccc12 1531244823 DXKKWFWJJUEJBX-PASSITCSSA-N 465.395 6.090 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1O 1531384622 JHKBIDFOLUMVQV-BRJLIKDPSA-N 484.737 5.076 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Cl)ccc1OCc1ccccc1 1531384713 KWOBSIMQSNCRHP-UXHLAJHPSA-N 465.940 6.178 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037879242 IEJBLPLYHOIQON-VRKOAZSQSA-N 495.418 7.448 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3c(Cl)cccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1C 2084566 SDDHXCCPRHCBIR-JQDNITGJSA-N 481.448 8.036 30 40 JKEB CCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC 2110777 ODYLVZFQEUIVDY-MMEGZAERSA-N 462.634 6.072 30 40 JKEB biogenic CCCCCCCSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Cl)cc21 2113724 NLYWUKROYYGSPJ-XMMPIXPASA-N 482.009 5.864 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccccc2-c2ccccc2/N=C/c2ccc([N+](=O)[O-])s2)s1 2133030 FKSTUUNKHBGIAQ-RNIAWFEPSA-N 462.512 6.794 30 40 JKEB N#CCCn1cc(/C=C/C(=O)OCC(=O)c2ccc(Cl)cc2)c(-c2cc3ccccc3o2)n1 2628677 VSLXXJNRMDCUIE-DHZHZOJOSA-N 459.889 5.303 30 40 JKEB CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)c2c1C 3302128 RWRWHXSISAOGRB-UHFFFAOYSA-N 482.631 5.141 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2c(-c3ccccc3)[nH]c3ccccc23)sc2c1CCCC2 3772455 WYAOMYCFZGLFSR-DXJNIWACSA-N 475.617 7.778 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 6472054 ZXMONIZJCBJNBI-AOKXBXCXSA-N 471.598 5.765 30 40 JKEB Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 8439121 YHJZZJLHUDJTRF-NJNXFGOHSA-N 498.423 5.808 30 40 JKEB O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1coc3ccccc3c1=O)Nc1ccccc1N2 8444235 BLAJZVJXURSIER-OQRWROFFSA-N 468.940 6.426 30 40 JKEB Cc1cc2c(cc1C)N[C@@H](c1cn(Cc3ccccc3)c3ccccc13)C1=C(CC(C)(C)CC1=O)N2 9015640 BDSZUQUJTJEXQO-HKBQPEDESA-N 475.636 7.528 30 40 JKEB C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1ccc(C#N)cc1 9176101 CFHSQVLFJFFDOM-HNNXBMFYSA-N 460.946 5.030 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2cccc3ccccc23)N(Cc2cccc3ccccc23)C1=O 9272544 ZGQQYLMDRNJEPZ-CSGCPUDFSA-N 465.622 7.017 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccco2)cc1 9483126 ANAYDAWJHLMMJV-MUUNZHRXSA-N 469.585 5.521 30 40 JKEB CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\CN(C)C 11524396 WVUNYSQLFKLYNI-WAYWQWQTSA-N 467.932 5.098 30 40 JKEB in-vitro N#Cc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccccc2)c1 13127625 NCLPEXIJEKJQNV-UHFFFAOYSA-N 489.988 5.161 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567959 KCVYXYVZEFWFDY-HNNXBMFYSA-N 459.901 5.033 30 40 JKEB Cc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCCCC4)C3=O)cc2)cc1 13577202 XCFUYHLAOJNKHU-PZVJUEDKSA-N 478.639 5.027 30 40 JKEB CCOC(=O)CC(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N 13739164 ABGKQAFPWMMRIK-UHFFFAOYSA-N 495.398 5.664 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccc(O)cc4)c3C)sc3ccccc23)cc1 16293125 GQDAIMXMNGWNBF-OCSSWDANSA-N 479.605 7.326 30 40 JKEB CC1CCN(S(=O)(=O)c2ccc(-c3csc(N/N=C/c4cccc(Cl)c4)n3)cc2)CC1 16701319 JHNYXPPGJDJALE-ZVHZXABRSA-N 475.039 5.330 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3c(C)cc(C)cc3C)C(=O)c3ccccc32)c(C)c1 18067003 KQPXUQWUUQRPEX-FAJYDZGRSA-N 458.583 5.599 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC 19798250 KXJXIBGCYRNHSK-PIKZIKFNSA-N 487.596 5.551 30 40 JKEB COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc1OC 32984416 NWKHDVUWDVIAMX-UHFFFAOYSA-N 467.518 5.109 30 40 JKEB NC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O 33467393 COKRASFURAYPNU-BSAKSWINSA-N 498.391 5.666 30 40 JKEB CCCCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 70687412 MXXKHRDDDODVAI-NDEPHWFRSA-N 472.589 5.108 30 40 JKEB biogenic CCCCCCCCCCCCCCCCCCNc1cc(C)c(C#N)c2nc3ccccc3n12 96021462 CHHATLQOLLSYRK-UHFFFAOYSA-N 474.737 9.341 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12 97997052 LNXYVRKONSXUKZ-FYHLHOPESA-N 498.701 6.407 30 40 JKEB COc1ccc(N2C(=O)C[C@H](S/C(=N\c3cccc(Cl)c3)NCCc3ccccc3)C2=O)cc1 100079774 CYTTXOAHBPKNDU-QHCPKHFHSA-N 494.016 5.234 30 40 JKEB CCOC(=O)N[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(N(CC)CC)N(CC)CC 100923313 JPLOEGWUTSYTTQ-GFCCVEGCSA-N 493.376 5.106 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1C 102505954 XCYCFFFOKUXLMK-ZHHPLPSFSA-N 462.571 5.252 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(CCCC)cc2)c2nc3ccccc3nc12 102818068 PYYBSQUAZUWNTF-UHFFFAOYSA-N 486.660 7.406 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(CC)cc2)c2nc3ccccc3nc12 102818172 XAUIINRONLOJQT-UHFFFAOYSA-N 458.606 6.626 30 40 JKEB COc1cccc(NC(=O)[C@H](OC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)c2ccccc2)c1 102957650 LWIVKPKQRDCQFA-WOOPDLCSSA-N 498.457 5.289 30 40 JKEB Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C[C@@H]2CCCO2)cc1 102961709 MTVKNLVTLMCTHN-BKRWRTPSSA-N 472.010 5.096 30 40 JKEB Oc1c(/C=N/c2ccccc2Oc2ccccc2)c(C(F)(F)F)nn1-c1nc2ccccc2s1 104260975 LRFSXPGWMZTKFN-CCVNUDIWSA-N 480.471 6.749 30 40 JKEB C=C1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]3[C@H]12 118914995 IQNLADADEQVSMP-YIVJWCLZSA-N 450.619 6.353 30 40 JKEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(-c2ccc(Br)cc2)o1)CCCC3 408719486 QCKAMVGDSQXGAW-WYMPLXKRSA-N 468.376 5.550 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)nc1 408750942 UILWYPRVVFSOKN-RMORIDSASA-N 461.703 5.431 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 408814855 GPENAWQEHHOILN-UQQQWYQISA-N 489.568 6.773 30 40 JKEB CCOC(=O)c1c(/N=C/c2ccccc2OCc2cccc(Cl)c2)sc2c1CCCC2 408819437 SDUXDXYDXQYRGN-JFLMPSFJSA-N 453.991 6.787 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(C)C 408862654 HGIBBXOKRORVCN-ZKWZJGKTSA-N 478.658 6.913 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(C)c(C)c1 408896793 LFRUAFLIXUULOX-UHFFFAOYSA-N 471.597 5.982 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2c3ccccc3cc3ccccc23)C(=O)N1C1CCCCC1 408909400 CTBZOWRPMLQWDK-GICNGPLUSA-N 490.672 8.492 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408943374 SCUMPEODSFCKGL-DDEBHVINSA-N 485.425 7.591 30 40 JKEB COc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)ccc1O[C@H](C)C(=O)O 409019186 YHIFLIVVAANYFR-LZCVXGSNSA-N 452.488 5.357 30 40 JKEB CCn1c(C)c(/C=C2/C(=O)N(c3c(F)c(F)c(C(F)(F)F)c(F)c3F)N=C2C)c2cc(C)ccc21 409029754 AXZYXTCCJIBODT-UKTHLTGXSA-N 497.414 6.659 30 40 JKEB Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 409117877 MAMWDHZSYNMHHI-ZNUIVASASA-N 489.666 7.889 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cccc(OCc2ccccc2)c1 409144558 LOEWXVRIULABDU-ZRCJFXJKSA-N 484.555 5.492 30 40 JKEB Cc1ccc(C)c(-n2c(C)cc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2C)c1 409278459 FCYNQWUJSRCUTP-UHFFFAOYSA-N 491.433 6.189 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OCC)c1OCC#N 409284414 RFNKQRYETKXQAO-UHFFFAOYSA-N 470.573 5.356 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1OC 409380860 PPNBYFAYNGFWGJ-GWIXBZJYSA-N 452.038 7.744 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c2ccccc12 1531255059 XHMMTDRYVYIQMY-AFUMVMLFSA-N 450.336 5.156 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(C)(C)C 1531263469 TUMURTZONSYZRO-JOBSNELWSA-N 470.411 5.980 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2scc(-c3ccco3)c2c1=O 723892 YGVQZTLNZAMVOH-UHFFFAOYSA-N 473.579 5.788 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2F)c(OC)c1 797880 FAICYWFPYCEPOQ-RUZDIDTESA-N 485.511 5.155 30 40 JKEB CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 969958 JVPCUOXKHZDKPG-GAJHUEQPSA-N 466.559 5.217 30 40 JKEB CC[C@@]1(C)Cc2c(sc(NC(=S)Nc3sc4c(c3C#N)C[C@](C)(CC)OC4)c2C#N)CO1 2298967 LCFDOBLTZSKOPX-GOTSBHOMSA-N 486.688 5.845 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(OC)ccc1OC 2353636 SZIKMCXCDVJIQA-UHFFFAOYSA-N 471.561 5.271 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)ccc21 4081198 WJDBTOWBMQOPBL-PMERELPUSA-N 463.625 7.653 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC 4081739 RKYFHYGIOFYIHC-MHZLTWQESA-N 488.653 6.079 30 40 JKEB N#Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1 4181958 ZBQYMDNDWXFASU-UHFFFAOYSA-N 476.916 5.539 30 40 JKEB O=C1C=C2C(=N[C@]34CCCC[C@@H]3[C@@H](c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 5940320 IXGQAFZANVLSEL-DPJKJRSDSA-N 468.600 6.913 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162095 ZQGXUMTUZJSQQK-HHHXNRCGSA-N 472.629 6.417 30 40 JKEB COc1ccc(/C(C)=N/N=C2/N=C(O)[C@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 8385354 QDOUUEQOADNBAG-HDDDNDSPSA-N 465.362 5.183 30 40 JKEB CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C(C)(C)C)C4)cc1 8431854 ZXMKACKUCWUVQA-UZOOHMMHSA-N 499.684 6.110 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8590153 SYLANQSXJSMAQQ-UHFFFAOYSA-N 461.440 5.518 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccc(C)cc2)SC1=S 8983455 LIDZPSLLWPBIME-UNOMPAQXSA-N 480.438 6.147 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9046371 ICBZMQRSGNECII-CZNAVJSXSA-N 494.632 5.028 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1 9264297 JSDBJYDKJDDPFX-YKGWIAGDSA-N 489.575 7.194 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9271215 PGWNTSGAHWOYJN-OAQYLSRUSA-N 494.931 5.880 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9301873 RGHMHCLORAXQGZ-QFIPXVFZSA-N 476.598 5.849 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)C)cc1 9302020 LKLJWUOTRSPSAC-NPJIAGGLSA-N 490.600 5.328 30 40 JKEB Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1ccc2c(c1)OCO2 9492593 GGLALWYCSGSKRT-UHFFFAOYSA-N 472.570 5.120 30 40 JKEB CCCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 9789248 PCXGGSRUWBONHX-OAHLLOKOSA-N 466.636 5.071 30 40 JKEB O=C1/C(=N/Nc2cc(Cl)ccc2Cl)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 12275805 DHBNNAKQRUILNC-LKUDQCMESA-N 454.273 5.121 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N\NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 12339765 JCZKXRGAZAPQOY-HGBQSQDTSA-N 476.229 6.057 30 40 JKEB COc1cc(/C=C2/CCC/C(=C\c3ccc(OC(F)F)c(OC)c3)C2=O)ccc1OC(F)F 12660319 LVXPXCJCCHDZMM-VRNBXGKJSA-N 466.427 6.127 30 40 JKEB biogenic CCOC(=O)[C@@H](Cc1c(F)cccc1Cl)C(=O)C/C=N/OCc1ccc(Cl)cc1Cl 12859044 HPJIXUFUWGANPI-LZPWANIMSA-N 474.743 5.670 30 40 JKEB CCOc1ccccc1/N=C(\S)N1[C@H]2CC[C@@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2 13471322 NHHQLSZIODZLFW-YWWLJZBMSA-N 482.694 5.266 30 40 JKEB COc1cc([C@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)cc(OC)c1OC 13567946 SAAQVSHOIKKWDY-QGZVFWFLSA-N 455.938 5.202 30 40 JKEB COc1ccc(/N=c2\scc(-c3ccc(OC(F)F)cc3)n2/N=C/c2ccccc2[N+](=O)[O-])cc1 14359830 XXAYHOSEZQIMPX-QKKHUYDQSA-N 496.495 5.849 30 40 JKEB CCCCN1C(=O)c2ccc(C(=O)N3CCCS/C3=N\c3ccccc3C(C)C)cc2C1=O 16043732 QZAJSIISXPMKCY-RQZHXJHFSA-N 463.603 5.473 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)c([N+](=O)[O-])c1 17821775 MOJQUSWQYZDCFT-RWPZCVJISA-N 489.553 6.377 30 40 JKEB C=CCn1c(COc2ccc(CCC)cc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 27345839 UEOGXBWRTAOZNH-UHFFFAOYSA-N 490.551 5.745 30 40 JKEB O=C(CO/N=C\c1c(OCc2ccc(Br)cc2)ccc2ccccc12)Nc1ccccc1 33713359 XDHCTCJJNIHSDN-NTFVMDSBSA-N 489.369 6.171 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 97951668 GRFFEYUGVCPDAU-AREMUKBSSA-N 486.653 7.361 30 40 JKEB CCCCCCCCCCCCCCCCCCC(S(=O)(=O)CC)S(=O)(=O)CC 100307841 IIRTXNDAROIARG-UHFFFAOYSA-N 452.767 6.834 30 40 JKEB CCCCCCCCCOc1ccc(CCc2ccc(OCCCCCCCCC)cc2)cc1 100938934 MVAOFCQAWQAYQH-UHFFFAOYSA-N 466.750 9.731 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)c1O 100953477 SBYMDMJEDONQOI-YKVGDQEKSA-N 459.502 6.771 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102874079 BOXQOZQBSQZYGL-COUQNMRISA-N 488.540 5.687 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102889583 VUBCBNRCYZPXRB-UUALVTFQSA-N 483.564 5.246 30 40 JKEB CCCCCCCCCCOC[C@@H](O)CNCCNC[C@H](O)COCCCCCCCCCC 104060154 ABEHUAZOXVLXPU-NSOVKSMOSA-N 488.798 5.202 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C\c4ccc(Br)c([N+](=O)[O-])c4)ccc3O)nc2c1 104820475 UFSQRFUYYVJVES-MSXFZWOLSA-N 466.291 6.184 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N\CCCN5CCOCC5)[C@@]4(C)CC[C@@H]32)C1 118931541 RQUUYIAYQYSLGX-BKNJDSQYSA-N 456.671 5.044 30 40 JKEB Oc1ccc(N(C(=Nc2ccc(Br)cc2)c2ccccc2)c2ccc(O)cc2)cc1 254577218 LWBAGYAEWOCZHJ-UHFFFAOYSA-N 459.343 6.777 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)SC1=Nc1ccccc1 260573496 YTUKTQNZPTZXDS-WOZVDNMVSA-N 452.023 6.596 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 408597080 VMYLIDRJXALJKP-UHFFFAOYSA-N 472.570 5.130 30 40 JKEB C=CCOc1c(I)cc(/C=N/c2sc3c(c2C#N)CCCC3)cc1OC 408739432 BXCWNYPTZIIMBI-FSJBWODESA-N 478.355 5.427 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N\c3cccc4cccnc34)c2-c2ccccc2)cc1 408741471 JERWAXYTRMDVIC-IBTHDSTKSA-N 493.610 8.509 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)cc1C 408776863 RIPYDBRCYJVCTD-ONUIUJJFSA-N 486.641 5.439 30 40 JKEB O=C(NCc1ccc(/C=N/c2cccc(Cl)c2)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408789845 NUISRGLIHFXYOC-YSURURNPSA-N 450.709 5.245 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3c(Br)c(C)n(-c4ccccc4)c3C)S2)cc1 408851659 LUIGOHIFRKQXCA-MOSHPQCFSA-N 482.403 5.757 30 40 JKEB CCOc1ccc(/C=N/c2ccc(Oc3ccc(OC)cc3)cc2)cc1I 408903897 AZMPLDPEIWWFCR-BUVRLJJBSA-N 473.310 6.241 30 40 JKEB Cc1c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc2n1C(C)C 408916107 UUZBICUJAMDUER-RHANQZHGSA-N 455.627 7.474 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3c(F)cccc3Cl)S/C2=N/c2ccccc2)cc1 408917335 RHWHJTASBJKNSO-GKOYHKHUSA-N 452.938 6.292 30 40 JKEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc1OC 408924821 RIGLGTNSDHORMJ-UHFFFAOYSA-N 481.592 5.363 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408929678 MMRRVXXBYQCZEU-ARDSJDHCSA-N 485.820 6.156 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1ccc(C)cc1 408931205 ILAXCKDRAYOUDR-OGLMXYFKSA-N 495.417 5.932 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccccc3OCc3ccc(F)cc3)cc1)N2 408946136 YCPUPROVVADDPG-PNPSRAFJSA-N 488.606 8.290 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)c(OC)c3)S2)cc1 408954636 UGIBHQIJLVPASH-FYJGNVAPSA-N 492.513 5.081 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c1C 408966093 JVUINIOUMDLCHQ-UCQKPKSFSA-N 450.007 6.510 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)S2)cc1 409071744 LDPRVHDVUDSKTE-STZFKDTASA-N 452.988 6.391 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3c(OCc4ccccc4)ccc4ccccc34)c2C#N)C1 409090532 NSIQJDUDKFIZKX-LZNCRMCUSA-N 478.661 8.254 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 409208199 AFQJOUCFRFWOCB-OCSSWDANSA-N 478.375 8.124 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409212134 PIVGALQLDPCTRF-RPPGKUMJSA-N 479.252 7.227 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 409212935 SJQCDPCGRMQKQL-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccc(Cl)cc1 409214277 WMAJFEUTAXGUKB-ZMOGYAJESA-N 477.729 6.283 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccccc1Cl 409215557 BFAJXATZQFXVSJ-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N/c1ccc(F)cc1 409228285 WSRAPDNHNUOWFW-HLMYEUOZSA-N 487.556 5.909 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 409235187 BITWAJOSDULAQT-DEDYPNTBSA-N 485.378 5.068 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)cc2)S/C1=N/c1ccc(F)cc1 409246911 KXOOTDIAMZVPKL-XNMVVWAFSA-N 476.529 5.727 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1ccccc1 409299170 REZBJPNKEGSZNS-UHFFFAOYSA-N 467.569 5.914 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(CC)cc2)c1C 409324146 SJNAVUXOFUJBGM-UHFFFAOYSA-N 491.433 5.964 30 40 JKEB CCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409402426 HXZMNFCKEREWCH-FQEVSTJZSA-N 478.552 5.333 30 40 JKEB Cc1ccc(-n2cccc2/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531186244 LWZZMCUZKLEMMC-YSMPRRRNSA-N 463.379 5.438 30 40 JKEB COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)c1 959825 OSHNBRNHNGRMOV-OAQYLSRUSA-N 475.570 5.056 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Br 4048024 VPDMPLYWBIXXMN-KIBLKLHPSA-N 486.713 5.302 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(Cl)c(Cl)c1 6077149 DAOCQVBZZXEANP-SANMLTNESA-N 491.418 7.446 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OCc2ccccc2)c1 6137220 NYASVJIDKTVDPG-GDLZYMKVSA-N 494.591 5.881 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 6245870 IUFWOEFKBGPSHP-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1 8917360 CVUBFLBDMYFIHG-UHFFFAOYSA-N 452.992 6.246 30 40 JKEB CC(=O)Oc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 9183441 KVNCIODQLNZVJQ-PVHODMMVSA-N 493.950 5.550 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C 9240380 BJXFOFBKBNRQEP-OAQYLSRUSA-N 464.562 5.979 30 40 JKEB COc1ccc(/N=C2\S/C(=C/c3ccc4c(c3)OCO4)C(=O)N2CCc2c[nH]c3ccccc23)cc1 9311590 KWRJRFRSRBTEQG-MZSOZYSHSA-N 497.576 5.752 30 40 JKEB O=C1N/C(=N\c2cccc(Br)c2)S/C1=C\c1cc(Cl)cc(Br)c1O 9311679 VSLLSFJOKNGKRM-ACAGNQJTSA-N 488.588 5.462 30 40 JKEB CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)cc1 9635853 QZLQTTLXWIUSDP-OEAKJJBVSA-N 475.364 5.105 30 40 JKEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)c(O)c(Cl)c3)S2)c1 12469360 XXEORMRZOBXECZ-PVCXERSVSA-N 482.389 5.078 30 40 JKEB Cc1ccc[n+](/C(C(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)=C(/S)Nc2ccccc2)c1 13301674 OPCGRPWIIXLVPM-UHFFFAOYSA-O 486.636 6.134 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1ccncc1 13881623 GOWXGRJGWQFIKV-YBQHNUSLSA-N 450.567 6.298 30 40 JKEB N#Cc1c(C(F)(F)F)cc(N2CCN(Cc3cccc4ccccc34)CC2)n2c1nc1ccccc12 20149891 IHPRINJZTAKWEH-UHFFFAOYSA-N 485.513 5.853 30 40 JKEB N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20436224 DZLJGDIVZJBSMO-UHFFFAOYSA-N 454.961 5.778 30 40 JKEB Cc1ccccc1C1CC(=O)C(=C2N(Cc3ccccc3)CCN2Cc2ccccc2)C(=O)C1 20674384 OWJLWSQUUNZLFD-UHFFFAOYSA-N 450.582 5.240 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCc1csc(-c2ccc(OC)c(OC)c2)n1 23638569 DYVDRDCSTPIPME-UHFFFAOYSA-N 498.605 5.615 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 97951424 QELJYEBQQVCLCM-CDZUIXILSA-N 498.667 8.067 30 40 JKEB C#CC1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@H](c5ccccc5)[C@@H]1C2([C@@H]3c1ccccc1)[C@@H]4c1ccccc1 100282387 APLDYJHJWKOWPY-AOYPIMBOSA-N 494.638 6.151 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1C 102435861 HBTYSIDPMYRFBE-NPJIAGGLSA-N 456.542 5.191 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1 102649449 ZJMSHVHMDYRTGP-LFVOPCPISA-N 469.722 5.124 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)cc1 118928989 XLJAYIUDMNKNJE-YICINGRSSA-N 472.735 7.491 30 40 JKEB CCOc1cccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)c1 408590613 PXBKYCGQGVZHRL-UXHLAJHPSA-N 452.510 6.652 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 408666869 ABCKLJBWZYWBMA-UHFFFAOYSA-N 464.562 6.045 30 40 JKEB CCn1c(N/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)nc2ccccc21 408691993 ATOYLMKQMXPJDB-MZJWZYIUSA-N 469.372 6.397 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 408727678 RLDQNICGBNUBFD-JFLMPSFJSA-N 461.587 5.873 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(C)c2)c(OC)c1 408840708 FCMVLLNZDJXTAQ-MHZLTWQESA-N 495.575 5.714 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)c(OCc3ccc(Cl)cc3Cl)c(C)c2)C(=O)N1CC 408859567 VFFVVQFCSCVLQW-LSTCOMAYSA-N 463.430 6.501 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(I)o2)sc2c1CCCC2 408908560 FTTOSEFXABETHZ-UUYOSTAYSA-N 476.339 5.827 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 409003924 VYCRFYBNTXLABF-MOSHPQCFSA-N 486.376 6.797 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1 409034762 IGKVMUZWRJQEDP-WBSLIQCRSA-N 497.625 6.940 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1OCc1ccc(Cl)cc1 409076003 WHBLCBCURUFLOB-VVEOGCPPSA-N 475.898 6.516 30 40 JKEB CCOc1cc(Br)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1O 409236303 DKCQEEVVWQNSPK-LZYBPNLTSA-N 467.772 5.407 30 40 JKEB Cc1cccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1C 409261299 CNYVMTZHZVHSHM-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(-c4ccncc4)c3C)cc12 409279862 ISKKFWPQCWWRMW-UHFFFAOYSA-N 489.535 5.503 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2)o1 409306069 PBQUIHUJNWYONV-UHFFFAOYSA-N 484.781 6.252 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 409317427 QMMGIFNYQRQEIY-HNNXBMFYSA-N 462.351 5.033 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1Cl 409324129 REFNSZQXRSGUHZ-LLVKDONJSA-N 453.167 5.862 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409329004 BVXKFIMKJMMTQW-KGENOOAVSA-N 472.031 6.043 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OC 409346659 PFYRVZDOVLJTKG-HZHRSRAPSA-N 474.538 5.088 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409364328 WIRXLHJIBIIZSG-UHFFFAOYSA-N 477.030 5.729 30 40 JKEB CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 409402851 JRWOMCCTZDRCGA-UHFFFAOYSA-N 478.346 5.116 30 40 JKEB CC[C@](C#N)(c1ccccc1)c1ccc([N+](O)=Nc2ccc([C@@](C#N)(CC)c3ccccc3)cc2)cc1 575318907 KCEISSDROWQXEU-ZWXJPIIXSA-N 485.611 7.943 30 40 JKEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 1531259078 UCLFTPDTDFCEGQ-ZXSUQFSISA-N 498.421 5.691 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)CC)c(Cl)c1 1531265017 QCYAXQOEQZEORZ-IXORVSQSSA-N 490.829 6.215 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c(Cl)c1 1531297906 ZZIRUYXTPPEKTO-WYMPLXKRSA-N 462.775 5.434 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4[nH]cc2c34)cc1 1547211008 BQHMWMAELOJTIL-SANMLTNESA-N 471.601 6.757 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc2c(c1)oc1ccccc12 2062616 BMUJYQGZMQGEBH-LQKURTRISA-N 456.339 7.396 30 40 JKEB COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)oc12 2134495 BVUOXVSHTGNMRR-UHFFFAOYSA-N 464.236 5.481 30 40 JKEB biogenic C=C(C)CSc1nc2c(c(=O)n1Cc1ccccc1)[C@](C)(C1CCCCC1)Cc1ccccc1-2 2294169 DAWIZFWLDYKOKF-PMERELPUSA-N 470.682 7.021 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2ccc(Cl)cc2)cc1 2625535 LGDQRNKJJSMQOB-HSZRJFAPSA-N 453.999 5.043 30 40 JKEB COc1cccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1O 2745221 BCJCRWMEZZYLTG-RFPIQIMSSA-N 458.583 6.443 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)cc1 3445425 CQTFHRKOBAXDRO-UHFFFAOYSA-N 474.611 5.009 30 40 JKEB CCCCCCCOc1ccc([C@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1 3770981 PEKKINLOLZQKEK-JGCGQSQUSA-N 489.615 8.477 30 40 JKEB Oc1ccc(/N=N/c2ccc(Br)cc2)cc1/C=N/c1ccc(N2CCOCC2)cc1 6444742 IEJNCOSOSHIAAF-OVFURWPXSA-N 465.351 6.157 30 40 JKEB CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1I)Nc1cc3ccccc3cc12 8400048 HLUHYBTWLBXVAX-XMMPIXPASA-N 479.361 6.754 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1Cl 8820851 JTBFKQNDMRREAR-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 8821089 POJSFQFEKAFGBO-WOJGMQOQSA-N 470.304 5.509 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 8838186 GADIZTJFGZBYSJ-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8934705 OTEBIGSETVLMLG-SANMLTNESA-N 499.611 5.414 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccc(F)cc4)c3C)C2=O)c2ccccc21 9422387 NVFMHCDGPWQILV-ZVHZXABRSA-N 477.513 5.493 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(C[C@@H]2CCCO2)c1NC(=O)c1ccc(Cl)cc1 9434484 CBJUGDWGWJYZMN-DEOSSOPVSA-N 481.983 6.778 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2ccc(C)cc2)ccc1Cl 12620810 LMOMFLXRDLWESK-UHFFFAOYSA-N 473.953 5.526 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 12868753 ODSSDTBFHAYYMD-IEJZBBSASA-N 468.766 8.596 30 40 JKEB biogenic O=[N+]([O-])c1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 12957643 KYNLDMIOJBNKHP-DZQKVFKYSA-N 475.759 7.280 30 40 JKEB COc1ccc(-c2csc(C3=C(N)N(CCC(c4ccccc4)c4ccccc4)CC3=O)n2)cc1 13570028 MAOUTAVDXNKGFH-UHFFFAOYSA-N 481.621 5.553 30 40 JKEB O=C(COc1ccccc1)Oc1ccc(/C=N/c2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1 15135320 XEDJVLYFMYTYPJ-CICGMSFVSA-N 461.517 6.318 30 40 JKEB C[C@@H](Sc1nc(O)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1)C(=O)Nc1ccccc1Cl 15859792 LOSDZVNNYVGCEX-CQSZACIVSA-N 466.994 5.791 30 40 JKEB COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1Br 16226583 LILOKIWLXGWJOX-WYMPLXKRSA-N 475.726 6.066 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 19727342 FMJFAZQGUYXUIC-VTUGULTDSA-N 487.596 5.308 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20230221 CMKQQEKHFFFJHB-RUZDIDTESA-N 464.606 5.094 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc4ncccc4c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201814 STWNJVAAQVDELE-HGHKWBERSA-N 494.645 7.112 30 40 JKEB FC(F)(F)c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F 100425245 XJGMLRCIWIZTKI-UHFFFAOYSA-N 486.096 7.799 30 40 JKEB Cc1cc(Cl)ccc1NC(=O)C[C@@H]1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O 101650262 QFXUSUSRPMTCGL-CDTGLVORSA-N 456.782 5.545 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102502811 DRELZSJKGJNHQU-BUANBSPESA-N 486.593 6.430 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102704184 RPUFZELEEMVTLH-HOGKFDNTSA-N 492.959 6.278 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102719178 WNCHMAXYZQRDES-MRJHHRETSA-N 489.509 5.295 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 102927622 ZWXZMSPNUSCUQX-HOGKFDNTSA-N 458.495 5.463 30 40 JKEB N/C(S)=N/N/C(=C\c1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)c(Cl)c1 103758584 JUBHVAPVRZKHRH-MOSHPQCFSA-N 466.397 5.851 30 40 JKEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(F)c1F 104120199 IROZYZJCVMSPJS-UHFFFAOYSA-N 494.310 5.416 30 40 JKEB COc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)ccc1OCc1ccccc1 408726884 WFLPIZIXINUTLA-OKCVXOCRSA-N 462.505 5.156 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)S2)cc1 408742198 QBQHTLNNSOKREY-JLPGSUDCSA-N 460.603 5.450 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc1Br 408743259 RVEZTMGBDOXUMQ-RIYZIHGNSA-N 496.582 6.411 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 408755615 WCVUHPDPCCIAJG-ONUIUJJFSA-N 499.592 6.356 30 40 JKEB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1C#N 408772114 DBHMWAXXSQSNJK-FUFNRSNVSA-N 485.609 5.698 30 40 JKEB Cc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1Br 408781345 CKTCRQBVDSWWHK-DICXZTSXSA-N 467.432 6.378 30 40 JKEB O=C1/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1Cc1ccccc1 408847450 MTMUWVQOFPMNNI-YBQHNUSLSA-N 469.997 6.935 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4cccc(F)c4)c4ccccc34)C(=O)N2C)cc1 408911829 OMMQLKPNLLYXLU-HYXNHMAPSA-N 469.585 6.679 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(F)cc4)cc3)c2C)C1=O 409039838 DUGLOUVDXGYVRS-BUVRLJJBSA-N 460.530 5.482 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1 409050190 SJHLHYMYILWZRJ-AFUMVMLFSA-N 453.882 5.415 30 40 JKEB O=C1/C(=C\c2ccccc2OC(F)F)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 409161785 ZGTRFIRDZLYOPQ-UQSHPBPOSA-N 450.510 5.961 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1C(=O)O 409210813 LACZWROKNUUVGE-WHQHWOLESA-N 493.588 6.601 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCc1ccccc1 409234138 MFEVJGLSXWDUEU-HZHRSRAPSA-N 474.944 5.753 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409286202 ZEVJWWUJBBUBMF-UHFFFAOYSA-N 494.429 5.438 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 409298885 PWZINNOKTVEVNY-UHFFFAOYSA-N 481.306 5.333 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC)ccc2ccccc12 409311795 IFNBVYNDJARGNF-UHFFFAOYSA-N 464.363 5.546 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1F 409312869 MZJBRGAWBSRGML-UHFFFAOYSA-N 494.364 5.712 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)O)cc1 409324650 VJONGXOZXXVSAN-HNNXBMFYSA-N 493.361 5.044 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N 409329789 IHKLYEXWVVRASW-PDGQHHTCSA-N 475.389 5.156 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(OC)c1OC 409355341 BOABFBMATNPDFF-HAHDFKILSA-N 488.565 5.261 30 40 JKEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 409356124 FBXHRXNXUSRLKY-UHFFFAOYSA-N 497.418 5.091 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1 882655 AMLQJBJDOKEESK-VWLOTQADSA-N 451.522 5.397 30 40 JKEB CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CC(C)(C)CC1=O)N2 937286 XKAKTMRXIOCMKN-YVEFUNNKSA-N 488.451 5.624 30 40 JKEB C=CCN1C(=O)[C@H](Cc2cccc(C)c2)S/C1=N\N=C\c1ccc(-c2ccc(Cl)cc2)o1 1776733 IKTNOVZCHNNHBN-UKAZCEGMSA-N 463.990 5.971 30 40 JKEB Cc1ccc(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)cc1C 1838701 KPOHXTICLCVKOU-OGLMXYFKSA-N 454.599 6.783 30 40 JKEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O 2238126 PMJQJODDKKDMFS-JNXALSOLSA-N 465.332 6.896 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccccc1 2285423 IHSCSODIUGWXHA-UUYOSTAYSA-N 453.357 6.366 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1cccc(Cl)c1 2453002 ACSOVUWEUBTPPT-UHFFFAOYSA-N 487.334 6.188 30 40 JKEB N#C[C@H](c1ccccc1)c1ccc(C(c2ccccc2)(c2ccccc2)[C@H](C#N)c2ccccc2)cc1 5028404 CLXSETZJRYVHQA-KKLWWLSJSA-N 474.607 7.984 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc(Cl)c3)c2C#N)cc1 6157123 CVCCAPYEIHMXSQ-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc1 8382592 HFYQQYWCGXQBDF-UHFFFAOYSA-N 470.981 6.924 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846247 MHEWLGLCHUEGJI-SANMLTNESA-N 482.536 5.205 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1Cl 9271298 UVEATMPTROBDBJ-QFIPXVFZSA-N 483.351 5.566 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9313095 BLMDKLPFQSOYSU-BCHFMIIMSA-N 453.538 5.139 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1cccc(F)c1)c1ccccc1 9403689 MOKUZCNEGFWDPO-FQEVSTJZSA-N 452.279 5.371 30 40 JKEB CN(Cc1nc2ccccc2s1)C(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 9463477 HTQIIXGCXXYTRP-UHFFFAOYSA-N 472.595 5.171 30 40 JKEB CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 12347065 RVYHYFXPSWUCJM-QHCPKHFHSA-N 456.590 5.212 30 40 JKEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccccc1C 12618258 KTKQQBNWDKENBB-ROBQPBDMSA-N 475.614 5.535 30 40 JKEB 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 12868071 QGWDYPREORDRIT-ITYRGHPRSA-N 468.678 6.621 30 40 JKEB biogenic COc1cc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3c2c(C)nn3-c2ccccc2)ccc1O 13570807 NXZJJRIBPOQAGM-MMTVBGGISA-N 493.563 5.559 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccccc4C(F)(F)F)C3=O)n2)cc1 13576783 SFWSAUCAQQKERB-IMRQLAEWSA-N 459.453 5.028 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 14133388 CYJRLNOTNDNIFD-UHFFFAOYSA-N 450.608 5.460 30 40 JKEB COc1ccc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 16957631 APGCCQBKJYTXGG-OBGWFSINSA-N 477.589 6.876 30 40 JKEB C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccc(OCc2ccccc2)cc1 19682244 BWRXETOEVLDGAG-WEMUVCOSSA-N 459.593 5.987 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cccc(C)c1 21961226 VFSZDMQHSZLZDM-UHFFFAOYSA-N 461.360 5.072 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc2ncccc2c1 30738694 RHHRRANQCSKLGM-SMTACHQSSA-N 460.628 6.399 30 40 JKEB CCOC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]21 35369313 JFTWDQXPGVUWLA-JPYYHWIRSA-N 487.943 5.138 30 40 JKEB CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccc(OC)c(OC)c1 97950368 GQIYISXJLNVBAE-UHFFFAOYSA-N 498.671 7.242 30 40 JKEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2ccc(Cl)cc2)ccc1N1CCCCC1 100084637 DHSCOIITYFILEI-OGLMXYFKSA-N 490.113 6.384 30 40 JKEB CCCCCCCCCCCCCCCCNC(=O)Nc1ccc(/N=N/c2ccccc2)cc1 100309881 XBLIRWVXKYDELK-ULIFNZDWSA-N 464.698 9.705 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1C 102529063 IQBMLBHYZRZUQP-NPJIAGGLSA-N 482.596 5.077 30 40 JKEB CCCCCCCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 102561965 MIAHDWOKJLMPSI-UHFFFAOYSA-N 482.890 7.530 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102859575 DKPTWGHGJIJCJA-YDJIHCHBSA-N 464.905 5.715 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102894864 KAGTXJJKASNLPY-ONQGDUAMSA-N 497.591 5.420 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102930854 WXOPRGPBFOSOSV-KXDYMIPJSA-N 483.564 5.421 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1 123265489 CLDBIVHADHSZEF-FIGRKFNASA-N 458.727 7.417 30 40 JKEB N#Cc1c(/N=C/c2ccccc2Cl)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 408719033 GNZZYMUDHYRDTN-XKJRVUDJSA-N 470.868 6.347 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1 408734205 CCYPHOMYBSRENG-RWPZCVJISA-N 493.968 6.710 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 408863597 NTSMXOAEEQIGHW-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@H]4C)C3=O)c2C)cc1 408866559 HZRAPGXWXOXFRZ-HCORHNNISA-N 483.681 7.585 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S/C1=N\c1ccc(C(=O)OC)cc1 408911700 NWQIPORVFRLNCD-QPVYCHHJSA-N 450.491 5.496 30 40 JKEB O=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1Cc1ccco1 408917315 QXOJXSXKAFBZMF-JTUXUYRKSA-N 470.510 5.783 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 408940043 NKXZSMSDGGXYHV-KSEXSDGBSA-N 461.261 5.835 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 408960724 ICSNDUXNIMIOCZ-YDZHTSKRSA-N 472.501 5.629 30 40 JKEB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)C1=O 409014819 LDTOYMXEEYZTGI-MTJSOVHGSA-N 457.511 5.110 30 40 JKEB COc1cc(C)c(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1C(C)C 409019508 TWZGCCPNQVHGQS-LQKURTRISA-N 452.664 6.880 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2=C1CCCC2=O 409087951 VEWHZHSKCRKMCT-UHFFFAOYSA-N 489.484 5.339 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccccc1 409097283 GFGHMCMFOKNZST-LUOAPIJWSA-N 480.284 5.897 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O 409153683 DSQDAUNKROXSOT-YDZHTSKRSA-N 471.494 5.282 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)cc2)cc1 409228662 CGSRYZSJFKTLPL-HMAPJEAMSA-N 451.016 7.000 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1O[C@@H](C)CC 409244597 GAUINRARUZEEEG-DZUMZMOTSA-N 479.429 6.769 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409311960 IGKRZDIPBPAFEO-CVEARBPZSA-N 456.384 5.732 30 40 JKEB Cc1ccc(N2C(=O)/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)SC2=S)cc1C 409347624 QQEQOVNYKPLJIM-DICXZTSXSA-N 493.657 6.892 30 40 JKEB CC(C)(C)OC(=O)CSC1=C/C(=N\S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2C1=O 1772715205 WNMPRPPYTIFZKP-SZXQPVLSSA-N 499.654 5.317 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 673653 ALOQWQXCNQHPRH-XMMPIXPASA-N 467.949 5.069 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2scc(-c3ccc(C)o3)c2c1=O 719590 ZCZIVXUXHDEOPX-UHFFFAOYSA-N 471.991 5.597 30 40 JKEB N#Cc1c(NC(=O)CSc2ncc(-c3ccccc3)n2Cc2ccco2)sc2c1CCCC2 892062 LEHWWARCGXAQSV-UHFFFAOYSA-N 474.611 5.734 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc([N+](=O)[O-])c(Cl)cc1Cl 1022165 KTCUNLBLMACBIX-UHFFFAOYSA-N 464.345 6.302 30 40 JKEB CCCCCCCCCCOC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 2062963 IVIBXRXNUSLSNO-UHFFFAOYSA-N 486.406 6.547 30 40 JKEB C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2 2113608 HVRDZRLDSGMYDN-NRFANRHFSA-N 499.390 5.032 30 40 JKEB CCCNC(=O)c1c(/N=C/c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)cnn1C 2798276 PGASYXGRZUVOQF-YCPBAFNGSA-N 469.756 5.443 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c(O)c([N+](=O)[O-])c1 3080523 UFWYDRDHMNHOGX-NUGSKGIGSA-N 473.228 6.074 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cccc4ccccc34)nc2c1 3115609 NEFIMZLXBVRRDR-UVHMKAGCSA-N 477.745 7.520 30 40 JKEB CCOc1ccc(Br)c(/C=N/c2cccc(-c3nc4c(C)cccc4o3)c2)c1O 3208182 WRDXCGSYYORDNV-DHRITJCHSA-N 451.320 6.421 30 40 JKEB N#Cc1c(NC(=O)CC(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 3267738 JGMMRSMWHIBRGT-UHFFFAOYSA-N 452.605 5.058 30 40 JKEB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 4636273 CSJHGVUONOYNTA-QFIPXVFZSA-N 472.482 6.087 30 40 JKEB CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O 8101162 AHLBNYSZXLDEJQ-RAVGUYNFSA-N 495.745 6.882 30 40 JKEB biogenic,in-vitro CC(C)(C)c1ccc(OC[C@@H](O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 8442339 LDEVCXREMCMXIA-MRXNPFEDSA-N 492.588 6.530 30 40 JKEB COc1ccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 8448633 YKIAWMKRYJQKDH-GOSISDBHSA-N 476.667 6.816 30 40 JKEB Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N/c2ccccc2)N(c2ccccc2)C1=O 8456293 DKMLNXOXLONBDE-RMPMBVSISA-N 470.510 5.058 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(F)cc1 8751454 SQKNKVXNDVECEX-BOLJVCIBSA-N 452.338 5.279 30 40 JKEB CCOc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCC2 8781337 JFCDACJSFWLNJS-UHFFFAOYSA-N 498.420 5.659 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 8894844 ONQOPHWYYIVZAT-OAQYLSRUSA-N 495.329 5.093 30 40 JKEB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C#N)CCCC2 9059462 GKUOLVYGVNZZLU-ZDUSSCGKSA-N 488.560 6.094 30 40 JKEB Cc1ccc(Cn2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nc3ccccc3c2=O)cc1 9283603 CHULNZWITDNOIK-UHFFFAOYSA-N 474.973 5.009 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccccc1F 9332136 VTEVKPLKNQIQAR-HEIROHQZSA-N 496.626 7.615 30 40 JKEB O=C(/C(=C(\S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1ccc2c(c1)OCCO2 9403321 OYDONJCUIZZWPA-UHFFFAOYSA-O 473.546 5.111 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccoc1C 9464801 MZYASBWHWKHUSW-GFCCVEGCSA-N 451.379 5.309 30 40 JKEB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C#N)c1 9469268 LGZJTDZECYGITC-AWEZNQCLSA-N 495.395 5.627 30 40 JKEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(OC)cc2)cc1 9763436 ZQSHHPFARZRPOR-SBGXGKRISA-N 493.560 5.003 30 40 JKEB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCC5)o3)cc2C1 12987609 MEYFXZZXLNPJNY-LLVKDONJSA-N 456.618 5.076 30 40 JKEB COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(N4CCN(C)CC4)cc3)cc2[N+](=O)[O-])cc1 13137156 NALOOJXLOIGJTO-QLKAYGNNSA-N 473.529 5.044 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N/c2cccc(Cl)c2Cl)N=C1O 13774424 XPPVDRQQRBBRMB-OWBHPGMISA-N 469.147 5.810 30 40 JKEB Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(Br)cc1 16268334 BBNVUTKKCMCRCU-MYYYXRDXSA-N 482.403 5.322 30 40 JKEB CCCCN(CCCC)c1ccc(/N=C(\C#N)c2ccc(N(CCCC)CCCC)cc2)cc1 17024285 VHZOLRPOMVJJGW-NHQGMKOOSA-N 460.710 8.144 30 40 JKEB CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1 18025944 OXGXKKLPBFPBSP-UHFFFAOYSA-N 476.505 5.390 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)C[C@H](c4cccs4)C2)[C@H]3c2ccc(Cl)cc2)cc1 18196220 ORADHSBJPVUNJN-BCHFMIIMSA-N 486.040 7.162 30 40 JKEB COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 19881112 DNUFETBHRMAFEB-IADCTJSHSA-N 495.575 5.506 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O 27570806 UWQVEGJSJZKEHM-MYYYXRDXSA-N 458.533 5.727 30 40 JKEB C(=N\Nc1nnc(N/N=C\c2cccc3ccccc23)c2ccccc12)\c1cccc2ccccc12 31670023 GQTLVDUTCISNAX-CDSIFPFTSA-N 466.548 6.828 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc(F)cc3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 59137714 ZNAKFGVGINPMEC-XJBRANNNSA-N 454.526 6.890 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c([N+](=O)[O-])c1 59399039 CXQCVYFTDAPVLY-FOKLQQMPSA-N 461.261 5.835 30 40 JKEB CC[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N/n1cnnc1SCc1ccccc1 59489952 FBQLZUXGQXEHCA-PXMCARDJSA-N 450.568 5.130 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)cc1 83261792 NKUVLYCMTZRSBO-BKUYFWCQSA-N 482.403 5.757 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102532576 YILIDIPCXLSEPD-WOOAAIBNSA-N 466.902 5.178 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3cccs3)sc2c1 102734335 FLCXFRRIPJSEBL-WOOAAIBNSA-N 450.541 5.448 30 40 JKEB CCCCCCCCOc1ccc(CC2(CCc3ccncc3)C(=O)N(C)C(=O)N(C)C2=O)cc1 103770296 ZTIQUODRUVRTOW-UHFFFAOYSA-N 479.621 5.033 30 40 JKEB COc1ccc(-c2cs/c(=N\N=C3C4CC5CC(C4)CC3C5)n2-c2ccc(Cl)cc2)cc1 226822815 DOSRMADJYXJMAW-RZWQMQBPSA-N 464.034 6.581 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3Cl)N(C)C(C)(C)C[C@H]4C)S2)cc1 260565617 JHSRWMOVZHHNQP-SRMCNWIXSA-N 454.039 6.516 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 408615442 ADMVOCVZXMDJEE-UHFFFAOYSA-N 470.978 5.575 30 40 JKEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1c(O)c(Br)cc2ccccc12)CCCC3 408719617 ZTOAMOYSOJGWQP-BHGWPJFGSA-N 468.376 5.149 30 40 JKEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)S2)cc1 408778555 HCHUDOZRQWEUGM-SUAMDDGLSA-N 471.582 5.308 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2F)N(C2CCCCC2)C1=O 408857007 JCAILXOZTPFTPV-BOTKPODPSA-N 488.628 7.704 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1OC 408937793 JUZHYRMHFIVFOP-VCFQAFBRSA-N 473.016 7.715 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408940701 OOQVQVXSNQMAEG-ILHMCOAFSA-N 456.589 7.982 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4cccc(C)c4)c(Cl)c3)S2)cc1 408960126 CBSVPIMXEDPMMD-LPYMAVHISA-N 483.420 7.081 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)c2C)c1 408983524 LCNXYVAPANMNMV-FDAWAROLSA-N 487.713 7.464 30 40 JKEB C#CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC 409068511 AXVWPCLYIBKRMW-UHFFFAOYSA-N 488.624 6.226 30 40 JKEB Clc1ccc(Sc2ccc(/C=N/c3ccc(Oc4ccccc4Cl)cc3)cc2)cc1 409071508 PDTWKNBGARLXCQ-OGLMXYFKSA-N 450.390 8.688 30 40 JKEB CCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409147110 WGIUEQRNCHNVSC-NDVDMFCESA-N 485.653 6.639 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 409202263 QHKHNZINPRUZBI-DADJGAKYSA-N 457.643 6.850 30 40 JKEB Fc1ccccc1COc1ccc(Br)cc1/C=N/c1ccc(Oc2ccccc2)cc1 409211740 JZIQTENTOLEQHQ-STBIYBPSSA-N 476.345 7.710 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1 409214264 XCRUTBIDICDLEW-VULFUBBASA-N 458.783 7.139 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)S/C1=N/c1ccc(F)cc1 409233103 KFSCYBHXSHESLN-IIEVRXRISA-N 464.547 6.070 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)C2=C1CCCC2=O 409269870 AKZULZZFINADCG-UHFFFAOYSA-N 490.987 5.401 30 40 JKEB CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409292840 ICTBRNBNPYVUDK-GOSISDBHSA-N 481.508 5.022 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1C 409294546 BFLVCVSGGWJREJ-UHFFFAOYSA-N 491.433 6.189 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c2ccccc2cc2ccccc12 409303277 HWCKBYJVORXNFG-UHFFFAOYSA-N 484.397 6.645 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409333891 FKTSKPATAAZDIS-ADYJVVQCSA-N 467.528 5.057 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccc(C)cc1 409351389 WAJOGYJWSJXWSL-UHFFFAOYSA-N 471.424 5.550 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(F)c1 1531235831 CYJPWKKMUYSGNS-NXYZXBHKSA-N 471.374 5.294 30 40 JKEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC 1531342919 PJXICEBZANRRPV-JVWAILMASA-N 498.421 5.520 30 40 JKEB CC1(C)OB(c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)cccc23)OC1(C)C 1772490905 HSNULBRJHDPIBZ-UHFFFAOYSA-N 462.423 7.688 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 648577 COHFOQCXCAFOKC-SANMLTNESA-N 493.575 5.580 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2 1409689 HVPOIIKPYHIFOH-FKAPRUDGSA-N 470.572 6.901 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(F)cccc2F)nc2scc(-c3ccc(C)o3)c2c1=O 1465469 RYQIMRZESSUHFA-UHFFFAOYSA-N 473.526 5.221 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OCC)c1 2082365 BRTMLCJREDQZCP-NRFANRHFSA-N 492.410 5.255 30 40 JKEB C#CCOc1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Br 2093851 VPOSYDOWPUIJSA-UHFFFAOYSA-N 487.191 6.628 30 40 JKEB O=C1ON(c2ccccc2)[C@H](c2ccc(Br)cc2)N1c1ccc(Cl)c(Cl)c1 2249627 RHFRFOBUBQMKGM-LJQANCHMSA-N 464.146 6.833 30 40 JKEB C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)CC[C@H](C(C)(C)C)C3 2284522 SLEONJRDTBXJTP-ZDUSSCGKSA-N 470.693 5.597 30 40 JKEB C=CCn1c(NC(=O)c2cccs2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 2349391 QHVPKEZJNRZRPZ-UHFFFAOYSA-N 488.594 5.226 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4C(F)(F)F)c3n2)c(F)c1 2638330 FDJPSHJXMKYGCM-UHFFFAOYSA-N 469.360 6.581 30 40 JKEB CCCCCCCOC(=O)c1ccc(NCN2C(=O)c3ccc(Br)cc3C2=O)cc1 3154626 ALZCBDPDLSWSKG-UHFFFAOYSA-N 473.367 5.242 30 40 JKEB Clc1ccc(/C=N/c2cccc3c(/N=C/c4ccc(Cl)cc4Cl)cccc23)c(Cl)c1 3158690 SKLDUODSGGVRBK-HZUVFDMRSA-N 472.202 8.955 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1O 3162707 MXWKDECBHXPMCZ-AUEPDCJTSA-N 472.682 6.275 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl 3291779 PJGPYFZNGMWRMP-OAHLLOKOSA-N 491.444 6.032 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1C1CCCCC1 3295061 GYLHBOTWVGQDPC-UHFFFAOYSA-N 462.644 6.433 30 40 JKEB N#Cc1c(NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 3671306 LPLFSHYMVUPPNY-UHFFFAOYSA-N 481.849 5.815 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C1=O)S2 4048260 XEGPOAXFNDRKLJ-SCMILFJUSA-N 473.623 6.491 30 40 JKEB C[C@H](/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(O)cc1)c1ccccc1 4109158 ZLMGMDPZJSMDLJ-CAFUBXQWSA-N 459.596 6.000 30 40 JKEB CCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 8443875 HOSPRZOMCDEEJF-QHCPKHFHSA-N 472.507 6.181 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OC(C)C 8811970 HMSLSABPMXSIHU-SSDVNMTOSA-N 472.754 5.254 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC[S@](=O)Cc1ccc(Cl)cc1 9129265 VVALVTJXLINZBJ-JGCGQSQUSA-N 495.094 7.043 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccc(Cl)c(Cl)c4)c3C)C1=O)cn2C 9420706 VATQNWSGDYLACR-OPEKNORGSA-N 494.374 6.997 30 40 JKEB N#Cc1ccc(-c2ccc(/C=C3\S/C(=N\C4CCCCC4)N(C4CCCCC4)C3=O)o2)cc1 9892614 SYOARPCFQKBELZ-WAMJVRJTSA-N 459.615 6.756 30 40 JKEB O=C(CC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Br)cc1 10034867 NPSQUDIURCEEEZ-UHFFFAOYSA-N 463.356 6.021 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(-c3ccccc3)cc2)c1 13098875 MKZIMDOTIJGRTD-UHFFFAOYSA-N 499.588 5.963 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1 16431557 PTUUWFWZJRRZAS-LGJNPRDNSA-N 488.297 6.775 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c(OC)c1OC 17056665 AIEDEWYUQNGEGQ-DEOSSOPVSA-N 476.573 5.265 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)n1ncnc1N2 18197941 YQACJSSWLIQACK-DFBJGRDBSA-N 454.555 5.334 30 40 JKEB Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(Cl)cc1C 20477736 YMCPBUVGPOAVQG-UHFFFAOYSA-N 460.021 7.019 30 40 JKEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)o1 23230328 BDDWLTCGNPLIDR-OGLMXYFKSA-N 459.981 5.246 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O 33293600 WABPJESFAKWRPG-JMIUGGIZSA-N 464.886 5.406 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)[C@@H](/C=C/c2ccccc2)C2=C(N1)c1ccccc1C2=O 36011808 FLEZDLNBQLEVIA-RWMUESEFSA-N 481.636 6.805 30 40 JKEB CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]21C 56898870 OOLLAFOLCSJHRE-RPZAWWRESA-N 475.629 5.543 30 40 JKEB in-vitro CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc([N+](=O)[O-])c3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720531 DVJFEQNGNHQFAN-PYWPZVNCSA-N 496.032 7.464 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N=C2S1 97958922 NSBMOAUZZJZYBY-NLPPSYTOSA-N 454.983 6.580 30 40 JKEB CCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 100394029 OFVYOYCQUSVZGT-UHFFFAOYSA-N 451.523 5.865 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N 100939304 BMYJBJAVJGPZEA-IVRRFPEOSA-N 499.548 5.078 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1OC 101011248 IFWCWSOSXXKCTF-JWGURIENSA-N 459.633 6.429 30 40 JKEB CN1/C(=C2/S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 102147761 CVVRKIKKAULJLY-JXAXBCJLSA-N 462.084 6.648 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102515401 DWDLLROLBCRAQP-IAMBOQNYSA-N 458.539 5.749 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102706772 NXEPMSPUUNCPCC-ZHHPLPSFSA-N 472.541 5.933 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102875992 CGLHVZYKRDVNFK-LFVOPCPISA-N 469.722 5.124 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 102881847 BAMNYSRHNQKXPE-NXLSWJSLSA-N 484.577 5.938 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102885606 VLXQWZUVMKSFHU-NXLSWJSLSA-N 488.496 5.153 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)ccc1Cl 103012923 BZNQGBRMSYDCSK-FBAVSBLXSA-N 491.028 5.415 30 40 JKEB CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525321 PQJWUGAPAMCURJ-UHFFFAOYSA-N 490.197 7.576 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1cc(OCC)nc2ccccc12 104337254 WZXKUBGRMRVKAJ-MUUNZHRXSA-N 456.715 7.690 30 40 JKEB C[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1c(F)c(F)cc(F)c1F 215724321 NJVANVWZDDLCPU-PCMXRQBPSA-N 467.875 6.161 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1Cl 408702735 PUZPWNGDKZTIIU-FQEVSTJZSA-N 493.343 5.295 30 40 JKEB CCCCOc1ccc(/C=N/c2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408722379 HZNKVXZECDXPQD-MTDXEUNCSA-N 471.582 7.623 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)cc1 408763375 NJXLLRUUVXCPEZ-HAHDFKILSA-N 459.527 5.628 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 408781095 RSHJRXBIAZCMHJ-ZDLGFXPLSA-N 452.879 5.327 30 40 JKEB C=CCOc1ccc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2 408817975 XHYULPOLYKYTPN-AREMUKBSSA-N 460.371 6.841 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S1 408867164 JEFFKWBHCKHBDD-QRVIBDJDSA-N 480.973 5.828 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(C)C)cc2)C(=O)N1C1CCCCC1 408911414 JKJUMYMLLMMOFJ-GEZLPURSSA-N 462.659 7.221 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C(=O)N1CC 408913802 ROLRJXUOXLIOHV-BQDPPGCGSA-N 467.594 6.324 30 40 JKEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(Cl)c1OCc1ccccc1Cl 408934054 KXBHQCVXQFZNMT-NVJOKUIPSA-N 469.290 7.046 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccc(Sc2nc3ccccc3s2)o1 408989575 IJUMUJVPBTYCQC-BOPFTXTBSA-N 480.552 5.840 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1ccccc1 409025827 XVCTWVXKJHNVTE-JVWAILMASA-N 457.555 6.182 30 40 JKEB C#CCOc1c(Br)cc(Br)cc1/C=C1/C(=O)N(c2ccccc2)N=C1C 409045365 GMHFHCHCTCCVMQ-GZTJUZNOSA-N 474.152 5.030 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1ccc(C(=O)O)cc1 409058747 KXHPOILIPPAMOE-XHFTXJRRSA-N 493.497 5.186 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc(OC)c1OC 409077945 GMNBIFOBPVRMHN-ROIOHNFESA-N 460.983 5.626 30 40 JKEB CCCOc1ccc(Cl)cc1/C=C1/S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 409079058 KMNFCCCHUAXYOB-XJBRANNNSA-N 477.029 6.802 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc(OCc4ccc(Cl)cc4)c3)c2C#N)C1 409091025 OOIKSIJASDFWQK-MKCCAMSKSA-N 463.046 7.754 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OC)c1OCc1ccc(Br)cc1 409119903 UUJUUWNQOIBZFH-UHFFFAOYSA-N 482.418 6.776 30 40 JKEB O=C(Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O)c1ccc(Cl)cc1 409132110 LFVAUOXXCLJION-UHFFFAOYSA-N 469.884 5.411 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409155376 IOZXWWGEGIOKOL-VOYPSTMSSA-N 490.412 5.090 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1ccccc1C#N 409294593 BHWGOMSYBYYZKX-UHFFFAOYSA-N 492.579 5.786 30 40 JKEB COc1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)ccc1OCC#N 409350296 XQSNMTPGGIPURT-MFOYZWKCSA-N 495.807 5.419 30 40 JKEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409355667 DCFDILVFDAWWER-UHFFFAOYSA-N 498.693 5.638 30 40 JKEB Cc1ccc(Cn2cc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)c3ccccc32)cc1 409374927 BSBHMOUFCFYXGC-VTNSRFBWSA-N 471.516 7.733 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 524730307 FAKJJTAOINKPKK-ULDGNCBVSA-N 454.478 5.596 30 40 JKEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(C)cc2)c1C 1531342911 OTHQABNUKRMNNE-LQKURTRISA-N 491.433 6.100 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1c(OCc2ccccc2)ccc2ccccc12 1531384161 DIVHPOXCVCXTNA-QNKGDIEWSA-N 481.555 6.678 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 1413466 OWLVAHSWEXUQCE-VWLOTQADSA-N 486.955 5.651 30 40 JKEB Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)c(C)nc32)cc1 2387781 RRNJKJAZLCXQLE-UXHLAJHPSA-N 472.552 5.036 30 40 JKEB N#Cc1ccc(CSc2nnc(NC(=O)c3oc4ccccc4c3COc3ccccc3)s2)cc1 2624444 SVUGBNRVTWEDRM-UHFFFAOYSA-N 498.589 6.280 30 40 JKEB O=c1oc2ccc3ccccc3c2cc1-c1nn(-c2ccccc2)cc1/C=N/c1ccc(F)cc1 3243236 DXRIRXPQRMFBHJ-KBVAKVRCSA-N 459.480 6.689 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc(OCc4ccccc4)c3)c2C#N)C1 3283450 URXPAXNPQXUEIZ-QGZVFWFLSA-N 460.555 5.119 30 40 JKEB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2Cc2ccco2)cc1 3309153 AVTGWPPCGXXVHP-UHFFFAOYSA-N 471.586 5.486 30 40 JKEB N#Cc1c(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)oc(-c2ccccc2)c1-c1ccccc1 3370554 WCRRZFKCMNIDDG-UHFFFAOYSA-N 496.494 5.769 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccccc1Br 6073572 ACDBVZIDFWJOST-UHFFFAOYSA-N 497.340 5.643 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2)cc1 6157035 MHWBTSDRXJWAHW-UHFFFAOYSA-N 496.548 5.935 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 8451129 NKUPNBRYAQWAMM-UHFFFAOYSA-N 460.584 5.172 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 8743007 QJHFRTPBLGPDDI-QFIPXVFZSA-N 491.613 5.714 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(Br)c3)sc2c1 9008675 GQIXTXAGPAGDLJ-IBGZPJMESA-N 495.354 5.743 30 40 JKEB Cc1cccc(NC(=O)c2sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c(C#N)c2C)c1C 9059269 PFYUFAVQHXZSAD-UHFFFAOYSA-N 468.922 5.611 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccc2c(c1)OCO2)OCCCO4 9128965 CNCQQZQRIXUPLG-HXUWFJFHSA-N 471.553 5.216 30 40 JKEB biogenic COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c32)cc1 9159796 BTBFHJDMTOVIAX-ZKSZTDLPSA-N 493.523 5.065 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9274039 RCPIOMPANGGPGG-FQEVSTJZSA-N 480.998 6.411 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 9296693 NCIRDSDFEJBSIL-SRZZPIQSSA-N 489.811 7.117 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCc1cccc(C#N)c1 10119126 TYYYLRODQPWWMD-WKULSOCRSA-N 498.808 6.076 30 40 JKEB O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1 12632231 GCVQAVVMNHDIFI-BKUYFWCQSA-N 464.930 5.509 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 12869774 RMIVRCBSQPCSCQ-XBXHJRILSA-N 484.721 6.501 30 40 JKEB biogenic Cc1cc(C2=[N+]([O-])[C@@]3(CCCC/C3=N\Nc3cccc(C(F)(F)F)c3)N(O)C2(C)C)ccc1F 13098340 HHILEERVVONKOL-PEEVQDNISA-N 478.490 5.674 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)cc1OC 13567887 VNSILNXJUDBLTO-HNNXBMFYSA-N 475.463 5.259 30 40 JKEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(C(F)(F)F)cc2)S1 13689401 DMNBJHJUQPOGKV-MSSAIVSKSA-N 483.515 5.866 30 40 JKEB O=C(C[C@H]1S/C(=N\c2cccc(F)c2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 13879950 FFWIOOICOWUXMC-OKPNVDCHSA-N 467.953 5.640 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1OCc1ccc(Br)cc1 14407445 PSBTZLFLFYKHFM-ZMOGYAJESA-N 451.324 5.359 30 40 JKEB CCOc1ccc(Oc2c(/C=N/Nc3nc4ccccc4[nH]3)c(C)nn2-c2ccccc2)cc1 16035582 YURUTNQOLNUOQV-WPWMEQJKSA-N 452.518 5.694 30 40 JKEB CCN(CC)c1ccc(/N=C2/C(c3ccccc3)=Nn3c2nc2cc(NC(C)=O)ccc23)c(C)c1 16678173 TYFWDHUYTBTFAE-IKPAITLHSA-N 464.573 5.536 30 40 JKEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccc(F)c(Cl)c3)S2(=O)=O)cc1 20575677 MISVKWJUKZYYLW-ODLFYWEKSA-N 462.955 5.335 30 40 JKEB Nc1nc(N2CCCCC2)nc2c1[C@@H](c1cccc(Oc3ccccc3)c1)C1=C(CCCC1=O)N2 20635488 KDSJCRCDPKIFAA-QHCPKHFHSA-N 467.573 5.406 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2C)O/C(=C\c2cn(C)c4ccccc24)C3=O)cc1 28182538 AWNJQVBWPPBLBB-QFEZKATASA-N 453.494 5.469 30 40 JKEB O=C(C1=CN(c2ccc(OCc3ccccc3)cc2)c2cc(F)ccc2S1(=O)=O)c1ccccc1 32984329 BNCZKQCTFPTXDV-UHFFFAOYSA-N 485.536 6.054 30 40 JKEB N#C[C@H](C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 34886323 BIUCMWXFIDUIOQ-ZCUVORPTSA-N 495.092 5.263 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)c2c1 35164141 RZBGDORFCOQCPF-SANMLTNESA-N 484.552 5.714 30 40 JKEB CCCCCCCCSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 97954867 UDFIUBISWBPKLA-UHFFFAOYSA-N 484.735 7.144 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(C)cc4Cl)c3C)C(=O)N=C2S1 97964966 BUEYEDXFYOSQIB-NJIOILOSSA-N 496.080 7.036 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O 100926906 BHJQVNMWKZBCQV-OYQFVEGPSA-N 498.579 5.921 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3F)sc2c1 102928632 BQAVKORZZRATFJ-ASBZNUFUSA-N 464.543 5.740 30 40 JKEB O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 104132010 YQDUGMGWVWPHCD-YDJIHCHBSA-N 468.734 5.729 30 40 JKEB O=C1C/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](c2ccccc2)N1c1ccccc1 104269446 XEJJWWQGYOIGLR-JUEFXSDASA-N 458.974 6.410 30 40 JKEB CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)c2cccnc2S1 195998214 VCDURKJFKAVGPI-UHFFFAOYSA-L 498.321 7.507 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4ccccc4)N(CCOC)C3=O)cc2[C@@H](C)CC1(C)C 223534654 SXRNPKIQQIEZFC-ACQFYHRASA-N 463.647 6.049 30 40 JKEB C#CC1(O)[C@@H]2[C@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)C2([C@@H]3c2ccccc2)[C@@H]1[C@@H]4c1ccccc1 226041074 APLDYJHJWKOWPY-FYYYRQIESA-N 494.638 6.151 30 40 JKEB C#CCOc1c(Br)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OCC 408553762 BDMJNEBTPKPDAY-FQEVSTJZSA-N 466.784 5.292 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 408593551 BFYAYCIIXFXAMY-DHRITJCHSA-N 466.291 5.359 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)S2)cc1 408766181 SIFYPJMXQACITQ-NDENLUEZSA-N 453.907 5.962 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(Br)c1O 408855415 DDPDDBHUBQQQGZ-GATIEOLUSA-N 489.391 5.377 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Cl)c1OC(C)C 408909288 GXWDVLUHPUOWAN-MWLSYYOVSA-N 497.060 7.469 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1cccc(C)c1 408929803 OIEGGQWWLKIRDG-LNLNDKCWSA-N 475.408 5.267 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)o1 408960723 ICPPZRPWUJXVRI-SBZDMIGCSA-N 494.572 6.757 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1ccc(Cl)cc1Cl 408991064 YXFRITQANZTVIY-LGJNPRDNSA-N 468.365 6.782 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O 409003499 SIVNINCDKJBQKV-ZHZULCJRSA-N 451.931 6.144 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCc1ccccc1 409031891 BWSRWTURGNDYBH-CPNJWEJPSA-N 498.451 6.496 30 40 JKEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O 409049124 UVVFQHLLHKLSPK-GIJQJNRQSA-N 497.197 6.004 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cccc(Cl)c3Cl)c2C(=O)NCc2ccco2)C1 409078319 HXYYGXBKBAPXJG-FHLULROKSA-N 489.468 7.480 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 409088711 XNGQIBOERJMGFE-ZDLGFXPLSA-N 458.728 6.570 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1 409103446 HANFPGOMTVPXMZ-PGGKNCGUSA-N 488.647 6.736 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409202447 QTTNRKKQVDPBFI-VXLYETTFSA-N 494.794 6.307 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)cc2)cc1 409233922 IOFUSNNUVBRELN-YKQZZPSBSA-N 481.552 7.639 30 40 JKEB Cc1ccc(C)c(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)c1 409254613 DXYFGNDGXOSQJZ-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc1 409357394 QDUUCWFHRGBVHQ-OAHLLOKOSA-N 482.631 5.560 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12 409404250 OVMXWERYXQUDNS-UHFFFAOYSA-N 499.530 5.857 30 40 JKEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(C5CC5)[nH]c4c3)C[C@H]1C)C2=O 524729364 QDCBFPDWXBYKFI-RYZVSIALSA-N 493.947 5.030 30 40 JKEB biogenic CC(C)(C)OC(=O)N1CCC[C@@H](c2cccc(C#Cc3cnn4cc(-c5ccccc5)cnc34)n2)C1 2037843510 DXHNRQGHBMVSCB-HSZRJFAPSA-N 479.584 5.306 30 40 JKEB O=C(C[N+]12CCC(CC1)[C@@H](C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(Br)cc1 1895913 JHQFDHSPOYHZMH-GGZQPEMISA-N 491.449 5.425 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 2066360 DGZNJCQHLWKALD-OAQYLSRUSA-N 476.411 5.405 30 40 JKEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)c1ccccc1n2CC 2425328 UNFICKZQBLIQIO-UHFFFAOYSA-N 498.590 6.160 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/C=C/c4ccccc4[N+](=O)[O-])ccc3o2)cc1Br 2942287 ODEYGHNWBXWKCJ-MLZQUUFASA-N 478.302 6.590 30 40 JKEB O=[N+]([O-])c1ccccc1-c1ccc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)o1 3210737 GNYHFNHVTSZZOV-UVHMKAGCSA-N 478.291 7.720 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(C)c2)cc1OC 6442994 MJZRDBHSMXKXPL-SKCUWOTOSA-N 489.612 5.573 30 40 JKEB CSc1ccc([C@@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 8400179 OXVNENPMBOZZRW-WXVAWEFUSA-N 495.648 6.112 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 8433208 YYVVBIYFXOXIAY-AREMUKBSSA-N 484.596 6.259 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccccc1Cl 8456258 AUDNKXJCAIEJIG-SANMLTNESA-N 456.973 6.797 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3cccs3)sc2c1 8742696 MHDIDOMGHSRVSZ-OAQYLSRUSA-N 476.579 5.712 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9008334 GKRVNHNYUPCTKR-IBGZPJMESA-N 466.971 6.103 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 9308159 QKOYGRPSDMUZQK-UHFFFAOYSA-N 475.445 6.466 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1cccs1)c1ccccc1 9356947 RQACLRBIPJVCTE-IBGZPJMESA-N 491.619 5.675 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 10119100 KWNYJXUJUUBEMR-VFLNYLIXSA-N 498.237 7.402 30 40 JKEB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1 12645013 VPCSQRQOASABAM-INIZCTEOSA-N 498.999 6.060 30 40 JKEB C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nc2ccc(Cl)cc2c1=O 13112770 WFHYUIHIZXCGIN-UHFFFAOYSA-N 483.018 5.669 30 40 JKEB CCOc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OCc1ccccc1 13894257 PYLZWTYYJMIMNL-WEMUVCOSSA-N 473.576 7.268 30 40 JKEB COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2C)CC[C@@H](C(C)(C)C)C3)c1 15946457 KOCSZRXMZBIFHU-SAOCZUBPSA-N 490.669 7.228 30 40 JKEB CN1/C(=C\C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)C(C)(C)c2ccccc21 17750916 TUGBZYMXBWQJFH-WDVUPWOTSA-N 496.651 6.423 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(Cl)c1Cl 18195392 ZTOUITBSUSLXAS-GOSISDBHSA-N 454.357 5.673 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1 19832041 CXWLQMNZOKULBE-IAPPQJPRSA-N 489.571 6.256 30 40 JKEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1OC 20196119 MURICXVXQQEZRR-UXHLAJHPSA-N 484.556 5.810 30 40 JKEB COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=N\Nc2ccc(Cl)cc2)cc1 32598111 AVGJAGYILFWZOZ-GIAQSNRWSA-N 489.988 6.191 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccccc3Cl)C(=O)N=C2O)cc1OCC 33397040 PEYUGXCEDLDCOL-UVTDQMKNSA-N 461.301 5.464 30 40 JKEB O=C(/C(=C/c1cc2c(cc1Br)OCO2)c1nc2ccccc2[nH]1)c1cccc(Cl)c1 50632132 FXZVNBIIQYBPGN-SXGWCWSVSA-N 481.733 6.131 30 40 JKEB O=C(Nc1ccccc1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97951006 REBUWUYBQWMKCM-UHFFFAOYSA-N 457.161 5.503 30 40 JKEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc3c(cc2Br)OCO3)ccc1O 102133642 NGIOLKGVWIXFFQ-OPEKNORGSA-N 480.318 5.266 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2F)cc1 104121228 RYDBNNQGEHXQEF-JBCNATCCSA-N 455.407 5.779 30 40 JKEB C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]54C)[C@@H]3[C@@H]12 118936634 YCZVTFNLKYNKPH-KQDYSHNUSA-N 452.679 6.748 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)S/C1=N\c1ccccc1 208473633 YTUKTQNZPTZXDS-PRGMTJJQSA-N 452.023 6.596 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)S/C1=N\c1ccccc1 223485793 JBSVWOBSSUGXHK-WAMJVRJTSA-N 475.658 6.347 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C=C3C)SC1=Nc1ccccc1 260565553 IZDWVQLUVNTDGA-YMTQWUKOSA-N 475.658 6.267 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4C)NC3=O)o2)c([N+](=O)[O-])c1 408721744 XZKNLHJKNDZONR-BKUYFWCQSA-N 477.498 5.232 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1 408752870 CWLITPBAIOCQCJ-MYYYXRDXSA-N 455.558 6.283 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(Br)cc3)NC2=O)ccc1OCc1ccccc1 408752938 MKJXKTIVVCEGCD-HYARGMPZSA-N 495.398 5.928 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2ccccc2F)cc1 408770966 CWIVUMPNZNGOHE-NDENLUEZSA-N 473.356 6.603 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1OC(C)=O 408778015 OKODEWOYCOJPHJ-RHANQZHGSA-N 476.598 5.632 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=N/c2sc3c(c2C(=O)OCC)CCCC3)c2ccccc21 408809437 GVWQBIRDOVKDJG-VULFUBBASA-N 452.576 5.380 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2F)cc1 408847327 VBNFVYTVYKZJRW-RUZDIDTESA-N 469.512 5.536 30 40 JKEB COc1cc(OC)c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408849955 BNSJZPPUILSDRE-WGARJPEWSA-N 499.430 6.410 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1c(C)cccc1C 408906124 HKBUEAMRYZPCCS-CIFGJUBISA-N 471.409 7.494 30 40 JKEB Cc1c(/C=N\Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl 408931042 GJQQUQDFQWCBKI-YNFMAFFXSA-N 476.329 7.770 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3cccc(Cl)c3Cl)sc3c2CCCCCC3)cc1C 409018243 TXZBBJYZKUVKHW-WKULSOCRSA-N 485.480 8.334 30 40 JKEB CCCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409069266 WVYWMCYGIOZFHH-UHFFFAOYSA-N 492.399 5.670 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1cccc2ccccc12 409094242 CPOYCNWHURUOEB-FJEPWZHXSA-N 495.457 6.800 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 409141830 WXEGKNWCYRLWSA-LJQANCHMSA-N 492.330 5.176 30 40 JKEB Brc1ccc(COc2ccc(/C=N/Cc3ccccc3)cc2)c(Br)c1 409187076 LQQPZAJJYLSGND-ZVHZXABRSA-N 459.181 6.410 30 40 JKEB Cc1ccc(COc2c(Br)cc(/C=N/c3cc(C)ccc3C)cc2Br)cc1 409200006 GMAKNJPYSILTPV-LGJNPRDNSA-N 487.235 7.466 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1Oc1ccc([N+](=O)[O-])cn1 409208953 DOQLWVYIHSQBLW-UVHMKAGCSA-N 475.530 5.562 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409216919 MJYXGVHMVXDSFO-AFUMVMLFSA-N 464.370 6.219 30 40 JKEB COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c1 409228707 CXLUFAYOIDZKJT-YDZHTSKRSA-N 494.016 6.043 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1ccc(OC)cc1 409233958 UYEBDBNTWWFSSV-AOFZEWBLSA-N 479.001 6.552 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1C(C)C 409288631 IKJLWQOEJPTVSP-UHFFFAOYSA-N 487.556 5.109 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC 409294781 PFQXKTCKHNDLQK-UHFFFAOYSA-N 459.889 5.363 30 40 JKEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409298268 OBDBPOKPBIRVJF-UHFFFAOYSA-N 464.525 5.323 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccc(C)c(Cl)c4)c3C)C2=O)s1 409334819 IVEFXUZIUJNCNU-KUEUPPDSSA-N 457.024 5.888 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1cc2ccccc2o1 409364775 YTLFETADXACUTF-UHFFFAOYSA-N 497.418 5.987 30 40 JKEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)CC 409402306 HDHKKIHIFUMACH-OAQYLSRUSA-N 481.596 6.250 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccs2)c1 729669 GFCAWCOILOJCFU-HFJWLAOPSA-N 463.599 5.604 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 844143 CMDPTNMZFPWNDY-HXOBKFHXSA-N 456.369 5.918 30 40 JKEB N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)sc2c1CCCC2 999027 RQOBEZZUZIXCGR-QFBILLFUSA-N 471.508 5.608 30 40 JKEB COc1cccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)c1 1459006 GHHAOZBZPUPKGM-BNHRFMORSA-N 494.635 6.950 30 40 JKEB COc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccccc3C)C[C@@H]2c2ccccc2)c1 1623734 KEDIHXWCIDGABT-AREMUKBSSA-N 495.583 5.040 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1c(Cl)cccc1Cl 2077061 JVWVRKYVVNPKSY-AFUMVMLFSA-N 479.385 5.284 30 40 JKEB N#Cc1c(Nc2cccc(C(F)(F)F)c2)sc(C(=O)c2ccc(Br)cc2)c1N 2118101 ODDWMJKQNPSIHT-UHFFFAOYSA-N 466.282 5.958 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)c(Cl)c1)C(=O)[C@@]2(NC(=O)C(C)(C)C)C(F)(F)F 2233884 RCSIOHGUXUDJBV-OAQYLSRUSA-N 491.337 5.447 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c1C 2665011 ZNMDAJJPOOXKHI-UHFFFAOYSA-N 474.605 5.906 30 40 JKEB CC(=O)N(c1ccccc1)c1cccc(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c1 3026094 ZSLDTLHXJPGDAC-OCSSWDANSA-N 459.509 5.808 30 40 JKEB CCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1OC 6078105 YPLKHICLZYONRQ-MHZLTWQESA-N 462.590 6.037 30 40 JKEB Cc1ccc(/C=C\c2cc(/C=C/c3ccc(C)cc3)nc(SCc3ccccc3)c2C#N)cc1 8763280 ZMUSZPDWHRODLZ-JQNBNMKOSA-N 458.630 8.203 30 40 JKEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1ccc(F)cc1 8781751 JUJUCIJDWONONK-UHFFFAOYSA-N 471.535 7.133 30 40 JKEB O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccc(Cl)c1 8861142 BZKWWSNOIMDJAG-WGOQTCKBSA-N 464.930 5.025 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(F)c3)sc2c1 8905384 CBGVLPVUVMDZOZ-HXUWFJFHSA-N 464.474 5.210 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8951428 QJZHJYUCURBXAF-YJCKXXIQSA-N 497.961 5.083 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 9008054 XXTRXJXHYOWVIG-HXUWFJFHSA-N 482.895 6.011 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1 9065364 YIMGQPAPBAOEQJ-NRFANRHFSA-N 478.501 5.518 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1 9109829 PRZCJKRLHUZIRD-JOCHJYFZSA-N 464.880 5.220 30 40 JKEB Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(NC(=O)C(C)C)cc1 9288572 XUNUSCJXIOTOMW-JOCHJYFZSA-N 480.395 6.804 30 40 JKEB COc1ccc(CCNc2c(Cc3ccc(C)cc3)c(C)c(C#N)c3nc4ccccc4n23)cc1OC 9308472 RNOUDQCMEITNBX-UHFFFAOYSA-N 490.607 6.239 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 12376026 JHLHHDQLSRDRPZ-JEJOEQLISA-N 495.560 6.528 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)nnc1-c1ccoc1C 12568540 XEWBFWQGJJXLDC-NRFANRHFSA-N 450.589 5.092 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(/N=C/c2ccccc2Cl)cc1 17377416 VSKHEXPLFCCXQU-DHRITJCHSA-N 452.739 5.861 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1Cl 20150026 DURNKENLPSGENO-DEOSSOPVSA-N 485.024 5.357 30 40 JKEB COc1ccc(CN/N=C/c2c(C)n(Cc3cccc4ccccc34)c3ccccc23)cc1OC 20196644 JBPJONYVYHWFNZ-BIZUNTBRSA-N 463.581 6.292 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(Cl)c(Cl)c1Cl 25392994 GPNQUZISZVTCMK-JLHYYAGUSA-N 493.777 8.142 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S 27017951 CJRVBOAKLZUGNC-UYRXBGFRSA-N 482.428 5.689 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccccc4Cl)ccc3C2=O)c2cc(OC)ccc21 28182555 WVQQGAOQVVHTDO-ZRGSRPPYSA-N 459.929 6.518 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc(Br)c1 28615373 USGURGAVJFZMKM-YJOHERITSA-N 488.476 6.613 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)o2)oc(-c2ccccc2)c1-c1ccccc1 32699201 MKONUCRXVLGZNQ-UHFFFAOYSA-N 468.494 5.859 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 33932453 ZQODHEJCJCMZJC-NIGURAHDSA-N 479.573 5.309 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)cc1 34835386 SLKHXCFOWDEAMT-QRVIBDJDSA-N 483.420 7.026 30 40 JKEB Cc1c(/C=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1Cc1ccc(Br)cc1 35190349 QSFNISSINWWVQX-MXAYSNPKSA-N 464.323 5.510 30 40 JKEB CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O 36612748 YAHABZMHGMWMBX-UHFFFAOYSA-N 495.984 5.553 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)N1CC 59104311 NBPDRQZSHWUSIP-UZGKJVJGSA-N 465.402 5.893 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1cc(Br)c(N2CCCC2)o1 59249560 BVARJVRJGDXPQL-GDNBJRDFSA-N 452.761 5.187 30 40 JKEB COc1cc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc(OC)c1OC 59459534 OXKYZDNWXKURIF-ZOODIOSSSA-N 493.991 5.133 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccc(C)cc4)C3=O)n2)cc1 96429681 ORQBPBPEOVWFND-RMLRFSFXSA-N 467.554 5.346 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc12 97952924 LDMXEVDOLYLPSI-UHFFFAOYSA-N 474.561 5.460 30 40 JKEB CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC 100503844 QBYHRLUEYPENLX-XINOORGGSA-N 490.857 11.434 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12 408597071 VLXUYIJITVCLMN-MUFRIFMGSA-N 471.354 6.604 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408630083 NHWWYYCSGMHRRI-UHFFFAOYSA-N 470.978 5.047 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)S2)cc1 408742739 SKMATRBIZJXULM-HYARGMPZSA-N 462.531 5.293 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OC(C)C 408762503 BRXLRVWCMVYAPZ-ODLFYWEKSA-N 475.408 5.753 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(C)c(Br)c(C)c4)NC3=O)c2C)c1 408767452 XTPSOHADGLHLBD-XKZIYDEJSA-N 494.458 6.674 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 408772569 CWPKAVRQCSAEQD-NVMNQCDNSA-N 487.324 5.981 30 40 JKEB CN1C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1 408790136 NYLOUYZEVUAIKQ-IVRRFPEOSA-N 485.540 5.761 30 40 JKEB CCOC(=O)Cn1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc21 408907312 AYOXAFKJCOIIBX-MWLSYYOVSA-N 485.609 6.148 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)S/C1=N\c1ccc(C)cc1 408910271 GQLGKQNGWNQLQM-RDQBEEHUSA-N 475.570 6.874 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(Cc2ccccc2)C1=O 408911504 JVKAWKFDJFTLRP-JBXMWWLNSA-N 492.644 7.741 30 40 JKEB N#Cc1ccccc1COc1cccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c1 408913493 MRHHIMLAAAEDIP-MZFJOGFUSA-N 491.616 7.080 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408943366 SBYYTVQUTJFFDL-GJGHUJBWSA-N 455.001 7.790 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)c1C 408968791 ZDQICVRDUWBEKU-YOIRLTMBSA-N 494.458 6.653 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4cccc5cccnc45)o3)S2)c(C)c1 408991727 PAICAVSQTFPTAT-STZFKDTASA-N 457.580 6.487 30 40 JKEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1Cl 409099581 RDULFGNWFONECH-VFLNYLIXSA-N 486.881 7.024 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c(C)c1 409235730 QBYSWBOPMCOPSO-YDZHTSKRSA-N 494.016 6.043 30 40 JKEB C=CCOc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409296638 IWMIFNZEBMNNEQ-UHFFFAOYSA-N 467.569 5.951 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cc2cc(Br)ccc2o1 409342290 BBUSZFJIRZOPDR-UHFFFAOYSA-N 497.418 5.987 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cc2ccccc2o1 409352469 COTXQYZSKLCKDO-UHFFFAOYSA-N 469.910 5.170 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 409402853 JSAXGBXYQKTDKE-UHFFFAOYSA-N 488.978 6.602 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccccc1 409406601 XWTQIGZETYOITC-UHFFFAOYSA-N 475.548 5.923 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)o1 702697 FTCDQEDDLVTOOH-URXFXBBRSA-N 459.498 5.138 30 40 JKEB Oc1ccc2ccccc2c1/C=N/N=c1\[nH][nH]/c(=N\N=C\c2c(O)ccc3ccccc23)c2ccccc12 1680497 OPZYCVOEPLMKQK-LTTYKRRRSA-N 498.546 5.083 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 2121630 MZBVEIDYCNWRKM-XLHWADJHSA-N 477.645 6.436 30 40 JKEB O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 2293284 WHZKGYPVPBFDIE-KRWDZBQOSA-N 455.361 5.675 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 2562812 VHSUWQHYYVDVEW-CNODVQIYSA-N 486.674 5.963 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)s1 2743909 XKGPGYQMCZLKPW-XMMPIXPASA-N 488.074 6.533 30 40 JKEB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCC#N 3353779 REIQILYJLYMMKT-FUEXJSSKSA-N 483.735 5.141 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1OC 8825657 FZFYPLBENONZNJ-CYBMUJFWSA-N 496.942 5.931 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(C(C)(C)C)cc2)SC1=S 8872406 ADXAPPGJPNQNPP-XLNRJJMWSA-N 453.629 5.829 30 40 JKEB COc1ccc(CC(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C[C@H]2CCCO2)cc1 8916055 XCWIRCYGAKKZAU-AREMUKBSSA-N 491.591 6.063 30 40 JKEB Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1 9264253 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487.408 6.894 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 408952982 NPASOAUEUGZOPA-VTJSNHOUSA-N 486.641 6.100 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(CCCOC)C2=O)c1C 408965011 FIVRFQFAONUBSG-NMSBTPMHSA-N 473.642 6.297 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OC)c1OCc1cccc(C)c1 409010835 LUGUDQFBZKMJGS-MMTNMYCKSA-N 495.597 5.299 30 40 JKEB CCOC(=O)c1c(/N=C\c2cccc(Oc3nc(Cl)ncc3F)c2)sc2c1CCCC2 409064941 REUKHEWDVDXSIG-GATIEOLUSA-N 459.930 5.929 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409065210 ICSBZQVOEFXYOI-UHFFFAOYSA-N 490.383 5.446 30 40 JKEB O=C1/C(=C\c2ccccc2OCc2ccccc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 409092390 VJUGPJQYPDUVLW-JBXMWWLNSA-N 490.628 6.938 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1Cl 409187702 TZQXWDLZVCHCHM-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB CC(C)OC(=O)COc1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 409189966 OPVYISHMIOXBIG-NKXCCORXSA-N 484.662 5.955 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1 409208904 DDPUSEKBOMEYDQ-IPPBACCNSA-N 454.784 8.438 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409214028 WXTXTONOJMXVKU-AFUMVMLFSA-N 469.335 6.394 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccc(Cl)cc1 409215367 ZSUTZKRTVQXAJF-AFUMVMLFSA-N 491.756 6.673 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc4ccccc4c3)c2C#N)C1 409216085 HWQGOXBHDZECIP-ZCZCTQKPSA-N 478.661 8.254 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1 409288419 HFLBSKDGSLAYCJ-UHFFFAOYSA-N 494.349 5.038 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(C(F)(F)F)c1 409323864 PTEMTDIDJREZOB-LBPRGKRZSA-N 452.274 5.574 30 40 JKEB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409353468 LMOIOXCSGSVINN-UHFFFAOYSA-N 481.647 5.037 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC)c(OC)c1 1531134508 AMNUTXSEUBXDFE-WYMPLXKRSA-N 478.774 5.054 30 40 JKEB CC[C@H](C)Oc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531269782 IGKRZDIPBPAFEO-PTTGADGSSA-N 456.384 5.732 30 40 JKEB Cc1cccc(COc2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1 1531385336 WKNDVSSUXBVVGU-UXHLAJHPSA-N 490.519 5.741 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O 709512 HHAJOOMOZWPCHI-LGGPFLRQSA-N 468.553 5.990 30 40 JKEB COc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1OC(C)=O 1080210 YTYYKLPUYFPRMV-KCWXNJEJSA-N 490.559 6.127 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(OC(F)F)cc1 1265012 IECAJIDQBHSWRM-UVVVPPGDSA-N 467.497 5.453 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 1467602 WQCIIKUVQCPCMT-QHCPKHFHSA-N 462.933 5.221 30 40 JKEB O=S1(=O)c2cc(/N=C/c3cccc(Cl)c3)ccc2-c2ccc(/N=C/c3cccc(Cl)c3)cc21 2067460 SMDSVXIAYXFINQ-CMNXJCJSSA-N 491.399 7.308 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2393677 QADMCSYOLBUGJP-UHFFFAOYSA-N 476.667 6.281 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(F)c(Cl)c1 2402033 CDQVNBMCIGYDSE-UHFFFAOYSA-N 477.971 6.355 30 40 JKEB O=C1/C(=C/c2c(F)cccc2Cl)Oc2cc(OCc3ccc(Br)cc3)ccc21 2442003 SJCPLBJOHJNOOG-NHDPSOOVSA-N 459.698 6.437 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c(C)c3)nc2c1 3042761 IDFYKDRUBZPDBD-BHGWPJFGSA-N 466.291 6.239 30 40 JKEB CCCCCCCC1CCC(C(=O)Oc2ccc(/C=N/c3ccc(CCCC)cc3)c(O)c2)CC1 8383663 IAWAEKMYGYDRDB-AWSUPERCSA-N 477.689 8.558 30 40 JKEB CC(=O)/N=C1\NC(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)S1 8856323 ATVONLDFEJZPGH-GRSHGNNSSA-N 471.369 5.012 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 8894327 QKQNHLQTBLJEOR-HSZRJFAPSA-N 488.565 6.023 30 40 JKEB COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1COc1ccc([N+](=O)[O-])c(C)c1 9041491 PDRRUXOWBHLZOX-NTUHNPAUSA-N 469.493 6.246 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 9044064 XMOYKXRISSLFKP-JOCHJYFZSA-N 474.969 6.349 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 9264899 ZAPKCHFDKDKAMC-VULFUBBASA-N 477.318 5.931 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 9301936 JKYGFABJCITVGY-QFIPXVFZSA-N 462.571 5.675 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 9420775 AWNJQVBWPPBLBB-AFUMVMLFSA-N 453.494 5.469 30 40 JKEB C=CCn1c(C)cc(C(=O)/C(=C(\S)Nc2ccc(OC(F)F)cc2)[n+]2ccc(N(C)C)cc2)c1C 9630373 IETRANXYNRVWBX-UHFFFAOYSA-O 499.607 5.297 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC 9731830 MWSPJGAPHSSKDW-QFIPXVFZSA-N 464.953 5.274 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 10075331 IZFNPODHYWCNLN-CBZJRKILSA-N 456.517 5.901 30 40 JKEB COc1ccccc1OCCOc1c(Cl)cc(Cl)cc1/C=N/Nc1nc2ccccc2s1 12285255 BKVYXMUICJZOPY-VULFUBBASA-N 488.396 6.516 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1 12285452 NROCOWZOSWLRAR-MTDXEUNCSA-N 477.012 5.355 30 40 JKEB O=c1oc2c(Cl)cc(Cl)cc2cc1-c1cnc(N/N=C/c2ccc([N+](=O)[O-])cc2)s1 12555124 BCLCKZULPXIMLU-LIMNOBDPSA-N 461.286 5.578 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 12869765 RMIVRCBSQPCSCQ-LQZDNLFBSA-N 484.721 6.501 30 40 JKEB biogenic CCCCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1 16639167 LHFZHLFFKBCQSF-HYOGKJQXSA-N 468.601 5.113 30 40 JKEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)c1 16960309 BUVDFRIRMCPHHW-FQEVSTJZSA-N 479.989 5.701 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(C#N)cc1 20196529 RANWQQYGACDOJB-OKCVXOCRSA-N 479.964 5.330 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 25181483 GFZQCUWXZLRPHA-SANMLTNESA-N 478.633 5.566 30 40 JKEB Cc1cccc(/N=C2\S[C@@H](C)CN2C(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c1 33497114 CCSCRQNUQFEHLC-QXXHGPKRSA-N 463.584 6.320 30 40 JKEB Cc1nc(N(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c2)sc1C(=O)/C=C/N(C)C 43779620 MPRSZRIPUQHLTA-OUKQBFOZSA-N 459.493 5.707 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 97951530 QRTPJIOEDPEWOC-AREMUKBSSA-N 476.101 8.106 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc1OC 101014976 ORKOCJWKQFMWQK-OXFOMQGGSA-N 493.691 6.133 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102527965 YXRRSGMDEBFRSY-WOOAAIBNSA-N 473.381 6.001 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 102874874 PNWFUJBNBQJTIS-JLPDLQRYSA-N 498.579 5.206 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C(C(=N/OCc2ccccc2)\c2ccccc2)/c2ccccc2)cc1 104112319 RGPIBBFCGHGGNO-ZUELCTOOSA-N 483.593 5.299 30 40 JKEB C=CCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 257376142 AHMMSNQYOPMLSX-WOMNCXHOSA-N 452.679 7.513 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(F)cc1 408739014 RGWZHNXVFXUCOA-QRVIBDJDSA-N 482.964 6.267 30 40 JKEB N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)[C@H]1CC=C[C@@H]21 408757438 ZWMTYTYGZZSENR-CUYJMHBOSA-N 468.469 5.780 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(C)c(C)c2)c1C 408791887 DWMSVJMQEWLINF-RUZDIDTESA-N 452.554 5.452 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Br)c(Cl)c3)c2C)C(=O)N1CC 408859510 UUYLYJRTWLVOOW-ZGNGNRKCSA-N 466.832 5.822 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1ccccc1 408860860 GURDMCHYMRAOEZ-MNUWZKAXSA-N 455.421 6.632 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cn(Cc2cccc(F)c2)c2ccccc12 408899568 QLBBEZXTONCMOD-UHFFFAOYSA-N 496.626 6.802 30 40 JKEB CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S/C1=N/c1ccc(N2CCOCC2)cc1 408930009 QUNYGDHGLACHMN-SPENCLSHSA-N 471.582 5.549 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N\Nc2ccc(C(F)(F)F)cc2)cc1 408933143 HVWATMBKWVUSLP-ZRGSRPPYSA-N 494.267 6.401 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)o1 408960207 DNGKSSQYLKXXMO-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc(Br)c1OC(C)C 408967168 SXJKQCNUGRDHAA-WOJGMQOQSA-N 479.371 5.666 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408991218 PULCPAOBKOOBMM-DICXZTSXSA-N 486.637 6.708 30 40 JKEB Fc1cccc(COc2ccc(Br)cc2/C=N/n2c(S)nnc2-c2ccccc2)c1 409060503 WTAXIMMKVUMZNP-DHRITJCHSA-N 483.366 5.597 30 40 JKEB CN1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)S/C1=N\c1ccc(C(=O)O)cc1 409069173 LQXTZJDRFQWLQD-ACQOKJFWSA-N 494.572 6.351 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OC(C)C 409069505 DEKQVDZRLXMOSP-NUGSKGIGSA-N 476.249 5.618 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409105077 GDCVJPMDKAMUCQ-VFLNYLIXSA-N 486.450 5.771 30 40 JKEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409126146 NBIRVBJSQWAEJB-KGENOOAVSA-N 463.331 5.260 30 40 JKEB Cc1cccc(COc2ccc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)cc2Br)c1 409214114 WBUDXGOLUFFZDC-MYVOUCEISA-N 487.463 6.426 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(Br)cc1 409279961 AHAYFFHAZUUOCB-UHFFFAOYSA-N 472.264 5.727 30 40 JKEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OC 409281309 KTYDSMDLHXUYJR-UHFFFAOYSA-N 467.447 5.372 30 40 JKEB CCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409287633 XLGWVOBVOANEHA-UHFFFAOYSA-N 492.801 5.399 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409307931 VNJQPNBKZDIKPP-UHFFFAOYSA-N 466.453 5.165 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 409313554 CJGFOEVWAKTYIK-ZDUSSCGKSA-N 473.758 5.110 30 40 JKEB O=C(Cn1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21)Nc1ccccc1 409406094 WFCHMEVUFCJFII-UHFFFAOYSA-N 497.558 5.539 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1cccc(C)c1 409407018 ZHKNMTIRFUHRTG-UHFFFAOYSA-N 475.548 5.842 30 40 JKEB Cc1ccc(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCCC[C@@H]2C)cc1 606422345 OONPTMUMPLAISM-PXHTWYCUSA-N 451.639 7.738 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O 1534691118 YKBGDHRTEYNXDH-HMRAFSCJSA-N 482.661 6.110 30 40 JKEB CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(C(F)(F)F)c(C(F)(F)F)c3)cc2)[C@H]1CO 1772768808 FYPZBZFXJUJJRA-AQNXPRMDSA-N 485.428 5.163 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl 676109 OAQMZXQKFVQYEF-JOCHJYFZSA-N 457.357 5.609 30 40 JKEB CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 937282 GMLTTZGLOHTZJD-SFHVURJKSA-N 468.579 5.017 30 40 JKEB CCOC(=O)c1c(NC2=CC(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)sc2c1CCCC2 1080039 YEZSYUIPTOZLDR-SIKLNZKXSA-N 467.587 5.035 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@@H](C(C)C)OC3 1786532 IQZSPPWZUQKXDQ-NRFANRHFSA-N 470.704 6.915 30 40 JKEB N#Cc1cccc(Oc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)c1C#N 2772756 XNTUSTOUNKLIIO-UHFFFAOYSA-N 451.265 5.569 30 40 JKEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(Oc2ccccc2)cc1 3176717 IQRGMFYVOGAWAZ-UHFFFAOYSA-N 459.958 5.972 30 40 JKEB C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)C1CCCCC1 8385740 NUCZQLXLTNVIID-PLVXZXGYSA-N 451.390 5.162 30 40 JKEB COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2c2ccc(/C=N/c3ccccc3C)cc2)cc1 8399470 QQYDCIKSYWIUKL-LDXSREFCSA-N 459.593 7.418 30 40 JKEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccccc1OCc1ccccc1Cl 8747780 RVKXCMFBIQAVFU-VDCOSMQOSA-N 471.000 6.451 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 8818001 JQTMDMNTNVHZEN-HSZRJFAPSA-N 462.933 5.650 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(Br)cc3)cc2)SC1=S 8872411 SPTUEDOSURDQGO-RGEXLXHISA-N 476.417 5.294 30 40 JKEB C=CCc1ccccc1OCCn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc21 8996409 DYEIPICBSYJUNE-IMRQLAEWSA-N 477.589 5.219 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9066946 BARUJMNRKGKSTF-HSZRJFAPSA-N 470.550 5.705 30 40 JKEB C=CC[N+](CC)(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[N+](CC)(CC)CC=C)ccc1-2 9144863 IWEJUGRANZVTMJ-UHFFFAOYSA-N 492.704 5.741 30 40 JKEB Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1cccc(Br)c1 9196497 UKVGQXFNKWCJCL-BHGWPJFGSA-N 451.195 6.287 30 40 JKEB COc1ccc([C@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 9272563 NYYAWSINHFPGQF-BBYDPALLSA-N 489.619 5.882 30 40 JKEB CCCC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 9357519 VCUGLAXNEHRRGZ-AXMNZLFYSA-N 474.424 5.482 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 9907644 MIUZLZGLCCHBLE-WBILBPDKSA-N 452.645 6.972 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994172 JXQIGXFSYYBCRI-AREMUKBSSA-N 484.596 5.865 30 40 JKEB COc1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)ccc1OCC(=O)O 13069164 USPRTQLOXLSUKJ-ACCUITESSA-N 494.503 5.654 30 40 JKEB COC(=O)c1ccc(NC(=O)c2c(/N=C/c3ccc(OC)c(OC)c3)sc3c2CC[C@H](C)C3)cc1 15945900 CITLJTAPXPGXCH-SSVJFZKPSA-N 492.597 5.680 30 40 JKEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3cc(Cl)ccc3[N+](=O)[O-])N=C2c2ccccc2)cc1 16678502 YOLSWZNSYXLXJT-PNHLSOANSA-N 475.936 5.618 30 40 JKEB O=[N+]([O-])c1ccc(/C(=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1 17729728 QETZUAKCPLMWED-OWWNRXNESA-N 476.580 5.754 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 18137806 NFFVKYRXNAKUMF-VWLOTQADSA-N 471.428 7.327 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1ccccc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18198843 YTBYQELSLGICKG-CJAUYULYSA-N 481.577 5.899 30 40 JKEB COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3C#N)N(c3cc(C)cc(C)c3)C2=O)cc1 34714694 ACWDRYNKURLAAM-MFKUBSTISA-N 496.592 5.299 30 40 JKEB C=CCN1C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(N(C)C)cc1 35570481 FHOYKDGPTFBACT-OTFXGAFPSA-N 461.418 5.122 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 59105740 OQEWUGFDZCIIKX-ONUIUJJFSA-N 467.569 6.792 30 40 JKEB Cc1cc(C2(c3ccc(OC[C@@H]4CO4)c(C)c3)c3ccccc3-c3ccccc32)ccc1OC[C@@H]1CO1 59229652 ABXGZTBEQZOCEE-UIOOFZCWSA-N 490.599 6.222 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CCc3nc(CSc4nc5ccccc5s4)no3)c2C#N)C1 95481914 NDZQNENLQHHDAT-ZDUSSCGKSA-N 495.655 5.601 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1 100224542 CGJMVVBCUAFHFA-MTDXEUNCSA-N 489.528 5.108 30 40 JKEB CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCC 100503779 XCLRSXBFLLOLBO-BIXSNLIQSA-N 476.830 11.044 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)O)C2=O)cc1OC 101011278 OWRMZTRCCJDWJJ-WDUNQMNWSA-N 493.691 6.279 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102515579 SZOLTAKFOSQKLT-KXDYMIPJSA-N 483.564 5.421 30 40 JKEB Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C[C@@H]2CCCO2)cc1 102961706 MTVKNLVTLMCTHN-HJRKGTFPSA-N 472.010 5.096 30 40 JKEB C(=N\N=C(C(=N\N=C/c1ccc2c(c1)CCC2)/c1ccccc1)\c1ccccc1)\c1ccc2c(c1)CCC2 104139953 ZHJQGGYJAPELOK-UHRKXBGPSA-N 494.642 7.011 30 40 JKEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)c2ccccc12 225918425 YBOJKAWVYDVYIK-UHFFFAOYSA-N 463.530 5.112 30 40 JKEB CCCCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O 257199313 ZFDBVXHVLAYZFS-YDWPSTTDSA-N 481.745 5.600 30 40 JKEB CCCCCCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(C)cc2)NC1=O 408541222 YLWYGTPSHOLQGR-RCCKNPSSSA-N 473.436 6.608 30 40 JKEB CCOC(=O)c1c(/N=C\c2ccc(OCC(C)C)c(Br)c2)sc2c1CCCC2 408601125 IOCJSKYVQSRVJE-MSXFZWOLSA-N 464.425 6.352 30 40 JKEB CC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408731587 LZALOHKOUCWKPV-JOCHJYFZSA-N 451.866 5.642 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)C(=O)N1CC 408781499 BBHGJKQCOAWDNP-ULHKJQPRSA-N 487.713 6.874 30 40 JKEB COc1ccccc1/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1 408810445 IZGQMTQZQQVQAW-OGLMXYFKSA-N 495.000 6.083 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)c1C 408817629 WRPGSPLHSAMICB-QFEZKATASA-N 472.013 6.851 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(Cl)c1 408841472 HEKUDAHXTPRFPP-AREMUKBSSA-N 499.994 6.359 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(Cl)c3)c2C)S1 408860126 VYXTVNNPVOQKKL-FMCGGJTJSA-N 466.006 6.265 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc1)N2 408939214 LWBBRFWKALUSGD-RZOFCSFCSA-N 470.616 8.151 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2cc(Br)ccc2O)sc2c1CCCCCC2 408964696 ZAXWIRZOHMGNFQ-CVKSISIWSA-N 483.431 6.878 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\c3ccc(I)cc3)c2C)c1 408966506 LZBNWHRFOZLVMN-OYKKKHCWSA-N 472.326 5.626 30 40 JKEB COc1ccc(OC)c(COc2ccc(-c3c(C#N)c(N)nc(C)c3-c3ccccc3)cc2)c1 408981731 WNADIRMAWCIVGB-UHFFFAOYSA-N 451.526 5.774 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccccc1 409017170 FDMBZXCGMZEMHK-BUVRLJJBSA-N 472.516 5.235 30 40 JKEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 409018952 ZNGWSGFAJZDJPB-BOOTZKDASA-N 456.571 5.620 30 40 JKEB Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccccc2Cl)c(Cl)c1 409051143 APMCHZIQGURHAA-DHRITJCHSA-N 455.370 6.002 30 40 JKEB CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409079972 CPBHKMDWRBEASU-IPLYMLRXSA-N 479.399 6.656 30 40 JKEB CC1(C)OC(=O)C([C@@H](c2ccc(OCc3ccccc3C#N)cc2)c2c[nH]c3ccccc23)C(=O)O1 409115524 JIVSONKUFRTWFW-VWLOTQADSA-N 480.520 5.203 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O 409249625 KTBKSAXQEVCQHR-MOSHPQCFSA-N 472.408 5.340 30 40 JKEB N=C1S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)[C@H]1c1nccs1 409337645 WZXWOXNWEFUMKP-LVRGXITISA-N 476.333 5.492 30 40 JKEB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)c1 409348757 SPJRUFNWZIYGBH-MRXNPFEDSA-N 466.632 5.860 30 40 JKEB CCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330103 AEYWRUOLWSDNSX-SREVYHEPSA-N 466.228 7.497 30 40 JKEB C=C(C)[C@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037875529 STQADKZWMKFKCJ-ZBJYJBBSSA-N 471.391 6.055 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2 959859 VDPBSAYWMGKSQW-HXUWFJFHSA-N 493.972 5.009 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3ncccn3)c(C#N)c(-c3cccs3)c2C1 1515238 JFBPHDXILOYSNA-HNNXBMFYSA-N 463.632 5.354 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 2072148 SPSACZOTSDPBHK-NIYFSFCBSA-N 479.548 5.158 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C(=O)c1ccccc1)[C@H]2c1ccccc1Cl 2151288 GEXKMPWLEVWYOZ-VWLOTQADSA-N 483.011 6.640 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2249302 PMMJDWXDKKTUNA-UHFFFAOYSA-N 485.653 5.894 30 40 JKEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2264045 DTFDBTOINYWEDN-XODNFHPESA-N 475.339 5.608 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(Br)c3)c3nc4ccccc4nc23)cc1 2438616 ZBJZESQWUUIADM-CCVNUDIWSA-N 499.372 5.372 30 40 JKEB C(=N/c1ccc(Cc2ccc(/N=C/c3cccc4ccccc34)cc2)cc1)\c1cccc2ccccc12 2839336 ZUVGXOWGHHQUOS-QNNNQOJKSA-N 474.607 9.085 30 40 JKEB C=CCNc1nnc(SCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)s1 3401426 WSAPBKXVWBBEQQ-UHFFFAOYSA-N 493.536 5.138 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(Cl)cc3C=C[C@@H]21 3661933 PHEWBTCOERWVJL-SDHSZQHLSA-N 470.359 6.278 30 40 JKEB CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8433409 KXFXNXISPLXODW-UHFFFAOYSA-N 489.494 6.298 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)ccc1O 8439242 AQJAWEXVAYIXEC-OGLMXYFKSA-N 485.544 5.611 30 40 JKEB CCCOc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OCC 8811969 KTRQIGJMIFGGSU-WSDLNYQXSA-N 472.754 5.256 30 40 JKEB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820802 VDBOBNLEYLKCAW-XYGWBWBKSA-N 470.981 6.964 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9375264 MWESPTDHAWWOKF-JOCHJYFZSA-N 474.538 5.688 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1 9411359 XGCGUXPBAZEMKX-QFIPXVFZSA-N 450.491 5.236 30 40 JKEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccc(/N=N/c2ccccc2)cc1 12275660 CWVTXSLBTSHHPQ-NVSQNYLNSA-N 479.569 6.725 30 40 JKEB CCn1c2ccccc2c2cc(/C=N\n3c(S)nnc3-c3ccc(Cl)cc3Cl)ccc21 12466383 UEBDADMJDKGHMU-ZMFRSBBQSA-N 466.397 6.551 30 40 JKEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Cl)c(Cl)c1 13305872 QZVNLJRTCSJOES-NCELDCMTSA-N 461.146 5.601 30 40 JKEB O=C1[C@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N1c1ccccc1 16754799 NUBJARPCYIHOOB-KFGJJWJMSA-N 487.400 5.015 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1 25181935 ZUXWCKCUSZFMSP-VWLOTQADSA-N 482.596 5.402 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 33853230 JZTTXWRIMPFYGW-HNNXBMFYSA-N 461.418 5.863 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35165129 AGZUGYRVAJCZIF-HHHXNRCGSA-N 498.554 5.699 30 40 JKEB CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C)c(Cl)c1 50860236 IQRSCTQKTHLGCN-UHFFFAOYSA-N 459.037 8.276 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc(Br)c1O 59566773 HGXIVEAELKSGPT-ZSOIEALJSA-N 488.190 5.752 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C 70697244 PMYUHCNZFCGFFL-BZRZOKCJSA-N 484.809 9.664 30 40 JKEB biogenic CCN1/C(=C2/S/C(=N\c3ccc(OC)cc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100201752 GEYIQIQEXXVMSB-GZCDXWOBSA-N 487.650 6.302 30 40 JKEB CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cccc(Cl)c1O 100209587 JPHYTTNMKVVVOC-XODNFHPESA-N 463.839 6.784 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 102369342 HMEAAQVTTGFBDC-NXLSWJSLSA-N 460.530 5.520 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102540213 BQKAOFANONVUCD-MOBKVPTQSA-N 490.968 5.893 30 40 JKEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102597086 WRANLXDVRILPNE-WOOAAIBNSA-N 473.268 5.117 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(O)cc3)cc2)c1 102721224 HRKHVFLIMZPJJC-ONQGDUAMSA-N 495.531 5.495 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(C)o2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102878867 AVSKRZCLTXMKQY-IAMBOQNYSA-N 474.538 5.449 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccc(Cl)c(Cl)c2)N(C2CCCC2)C1=O)Nc1ccc(F)cc1F 102961098 KWXLGJJBZTXZPB-XIGQRACRSA-N 498.382 6.175 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 113860806 QHIUGYFMGPXPRR-DHRITJCHSA-N 460.755 6.449 30 40 JKEB FC(F)(F)C(F)(F)OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 116614748 JFTQGIOLLLWQSI-UWTATZPHSA-N 470.050 5.786 30 40 JKEB CC(=O)N[C@@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118918958 QOQFATCOQCUIQF-GPRFTUJISA-N 497.676 5.250 30 40 JKEB CCn1c2ccc(C(=O)/C=C/c3ccccc3)cc2c2cc(C(=O)/C=C/c3ccccc3)ccc21 140745374 CGJSCBDUDDVZIO-IWGRKNQJSA-N 455.557 7.607 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OCC)c1OCc1ccccc1 205783243 CBVXZGASZZXYOS-HZHRSRAPSA-N 495.597 5.381 30 40 JKEB C=CCOC(=O)c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 226339716 FNGPAODLFRMWDU-UHFFFAOYSA-N 450.543 6.331 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)cc1C 408547893 OITDJVOMGALBSV-UHFFFAOYSA-N 453.951 5.076 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C)c(Cl)c3)c2-c2ccccc2)cc1 408740721 DQRPVJZHGCXMBP-PPOKSSTKSA-N 491.034 8.922 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cccc(Br)c4)o3)S2)cc1 408760517 AAQNHQXOFPIGOO-MOSHPQCFSA-N 453.361 6.163 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)S2)cc1 408762529 OTRZTLGJLCEPPC-QQXSKIMKSA-N 451.595 6.452 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC#N 408781078 RGMMFKUSDIHQMU-QFXXMJIKSA-N 484.419 5.242 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2cccc3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1 408792867 CURRVHXBAKKHTF-RTJRSLRCSA-N 494.572 6.351 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2)c(Cl)c1 408793516 FOYDCEWOPQNYAV-DEOSSOPVSA-N 471.940 5.660 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1 408853002 KJFVQPMFOALDHR-GRSHGNNSSA-N 474.325 6.362 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1ccccc1 408934058 KZYVMVWCARDPEU-BIFPGVLTSA-N 452.963 6.241 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(Br)cc1 408961324 RNOGRTPSFRBYFX-OIBHPTRJSA-N 456.409 5.673 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)o1 408961894 PGJUGHNNFDQTEJ-NLTRUXNNSA-N 488.565 5.736 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1 408977540 WNWTVCNRLWJBKT-JFLMPSFJSA-N 475.957 7.342 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@H]12 408992364 APYWTEXMJGYHJI-WHLOOWMUSA-N 469.540 5.277 30 40 JKEB O=C1Nc2ccc(Cl)cc2/C1=C1/S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O 409111480 AQXYTADABMARDR-KRXDYSHKSA-N 459.958 5.335 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)cc1 409214791 UNGXXBVQYSHWNO-JFLMPSFJSA-N 498.373 6.274 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409215097 ZRPHZWNMNSZUEI-HFYOLELGSA-N 453.402 5.112 30 40 JKEB CC(=O)n1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21 409336287 RJLNXWWGAJDPOS-UHFFFAOYSA-N 491.389 5.704 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3c(OC(C)C)ccc4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1 409349902 RYHUWSQQWNBLLR-JEPNHJGPSA-N 484.599 8.793 30 40 JKEB COc1ccc(-c2ccc(/C=N/c3oc(-c4ccco4)c(-c4ccco4)c3C#N)o2)c([N+](=O)[O-])c1 409370840 UOSRVOQLLAWTAJ-MZJWZYIUSA-N 469.409 6.599 30 40 JKEB CCOc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409402828 JPBLJRVWFXMGKI-UHFFFAOYSA-N 478.346 5.116 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)n1nc(-c3ccccc3Cl)nc1N2 944331 RLBSDYUNBHGYGF-LJQANCHMSA-N 455.743 5.383 30 40 JKEB COc1ccc(-c2nc3ccc(/N=C/c4cc5c(cc4Br)OCO5)cc3o2)cc1 1433899 OZADAXSJWDHUNI-BHGWPJFGSA-N 451.276 5.745 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCc1ccccc1-3 2293963 BQQIAWRDKLTWDF-UHFFFAOYSA-N 474.695 7.584 30 40 JKEB Cc1sc2nc(SCC(=O)Nc3cc(Cl)ccc3C#N)n(Cc3ccccc3)c(=O)c2c1C 2624171 VURHOGYIBHAPJY-UHFFFAOYSA-N 495.029 5.379 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(F)c2)c1 2626956 YRQYNTOUEKQRMX-UHFFFAOYSA-N 474.941 5.121 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccc(OCc4ccccc4)cc3)C2=C(O)C1 5397470 CIMNUMMCCYYXEF-SANMLTNESA-N 455.598 7.079 30 40 JKEB C=CCn1c(Sc2cc(-c3ccccc3)c(C#N)c3nc4ccccc4n23)nnc1-c1ccccc1 8426327 MHFIAHNPZQWCLJ-UHFFFAOYSA-N 484.588 6.622 30 40 JKEB N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 8427339 VIDLPUDZFFRYSQ-CCDWMCETSA-N 453.904 5.763 30 40 JKEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N/c1ccc(C)c(C)c1 8848033 BMQARCXFQCOEHL-YGKZTHBJSA-N 467.635 5.307 30 40 JKEB Cc1cc2c(cc1C)N[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 8857086 FKMPCZJWTQXFEK-GDLZYMKVSA-N 452.598 7.104 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(F)cc1 8968716 KJPJDPGDOUVKQM-PBBNMVCDSA-N 454.545 6.445 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9045608 FTIQCGYQNJLKLM-LJQANCHMSA-N 454.935 5.205 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O 9233453 WABPJESFAKWRPG-KEBDBYFISA-N 464.886 5.406 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 9295670 FMESGTQHAIBHJL-UNOMPAQXSA-N 464.370 6.193 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4cc(OC)cc(OC)c4)ccc3C2=O)c2ccccc21 9423837 WTAKICHWMRDQIJ-LGJNPRDNSA-N 469.493 5.514 30 40 JKEB COc1ccc([C@@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 9600970 CSVPCYJRCVRJMK-QLXKLKPCSA-N 465.380 6.982 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 10119086 APYUFUQNOPBARV-CCVNUDIWSA-N 463.792 6.748 30 40 JKEB C=CCn1c(SC[C@H](O)COc2ccc(CC#N)cc2)nnc1-c1ccc(C(C)(C)C)cc1 12872575 UQVSVDRZEAJJAR-JOCHJYFZSA-N 462.619 5.027 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nc3sc4c(c3c(=O)n2CC=C)CC[C@@H](C)C4)c1C 13098698 XQQJDFFWQLETGB-OAHLLOKOSA-N 467.660 5.348 30 40 JKEB O=C(N[C@H](Oc1ccc(/C=N/Nc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1 27025826 JBTNXVDEWGGLKE-YNYZQSIGSA-N 462.764 5.638 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(CNc4ccc(F)cc4)nn13)CCCC2 27526023 AATVDLTWNHPNBX-UHFFFAOYSA-N 494.039 5.995 30 40 JKEB CCCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CCC)n2c(nnc2-c2ccccc2)S1 27526429 INLASDPTLYCRPI-UHFFFAOYSA-N 462.575 5.062 30 40 JKEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 33725594 IMPJYOHOUSTAIV-LIMNOBDPSA-N 451.206 5.697 30 40 JKEB CCCCCCCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 100171911 JPTKLBUVBBRNAS-MEFGMAGPSA-N 483.568 6.779 30 40 JKEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 100245078 ZOJMSRGGPBFXDP-TYPSIBJGSA-N 499.942 5.738 30 40 JKEB FC(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531442 OEBKCCWRUFDDOM-OWOJBTEDSA-N 464.090 6.479 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 107646143 MYQZNOYKVGJGKS-CJLVFECKSA-N 499.007 6.144 30 40 JKEB CC(=O)NC[C@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)C1=O 118915952 KESBUZBXJMXUNA-GFMAWBSLSA-N 495.704 5.785 30 40 JKEB COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3C3(C)OCCO3)CC2=O)cc1 118927715 UALRZZHYUMYBIP-KRZFKDFESA-N 478.673 6.680 30 40 JKEB COC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2C)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 245231282 AVDLOPJYHSRXKS-LCQQBMRFSA-N 462.549 5.237 30 40 JKEB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2 408737212 MARVRDHDYPHAGH-VWLOTQADSA-N 471.626 5.410 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1C#N 408754206 FGIZZORRVQPYFA-PKAZHMFMSA-N 479.605 6.320 30 40 JKEB Cc1cc(/C=N\c2ccc(Cl)c(Cl)c2)c(C)n1-c1ccc(I)cc1 408778723 XOKWVNPYVDMIDK-KSEXSDGBSA-N 469.153 6.756 30 40 JKEB C[C@H](NC(=O)COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1)c1ccccc1 408802132 DIQKKHGODUPPDW-BAMHMFCISA-N 450.538 6.486 30 40 JKEB C=CCc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(OC)c1O 408802365 ZOKOLOUQMHYOLQ-LFJSVKJSSA-N 463.623 6.183 30 40 JKEB Cc1cc(C)nc(N/N=C\c2c(Br)c(C)n(-c3ccc(Br)cc3)c2C)n1 408853363 RNABTNQZCMJKLG-YVNNLAQVSA-N 477.204 5.472 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)C(=O)N2C)cc1 408907604 NZKMTRMXFXVOGC-DRSSFZSDSA-N 464.590 6.961 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCc1cccc(F)c1 408964044 FIWXVNWKEFKDCP-BUVRLJJBSA-N 478.545 5.704 30 40 JKEB COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)ccc1OCc1ccccc1C#N 408971128 MTJWTMIUNUKPQN-BKUYFWCQSA-N 477.442 5.494 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc1 409009047 SCILBMJYXKDDFF-UYLZVCPASA-N 477.811 6.291 30 40 JKEB CCCCCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cccc1OC 409060748 XLFNAHCAEFKCFL-BUJLGMMKSA-N 468.575 5.586 30 40 JKEB COc1ccccc1/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1 409184126 IYBJFXMGHIVTLN-ZMOGYAJESA-N 475.180 6.550 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccc(Cl)cc1 409210224 FOCJZUWXDILUSX-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccc(Cl)cc1 409215939 CGBJPYBSFZHALV-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 409224345 KYAYGKYWGYDSFK-UHFFFAOYSA-N 470.569 5.056 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409337756 ZXKKSRIPGBORQC-XYJKTABCSA-N 481.555 5.447 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(C)c1C 409357556 IXETZJDWOIDSDS-UHFFFAOYSA-N 472.614 5.852 30 40 JKEB CN(C)c1ccc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1Br 409369347 BGXMAYUTXXHNDJ-DHRITJCHSA-N 450.292 6.250 30 40 JKEB Cc1c(-c2ccccc2)c(C(=NC(=O)c2ccccc2)Nc2ccccc2)n2c3ccccc3n(C)c12 584905939 FASXMBIIHFSTBS-UHFFFAOYSA-N 482.587 7.106 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 1531202087 WHSUEQNSHDJVDQ-DHRITJCHSA-N 490.785 5.221 30 40 JKEB CC[C@H](C)n1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531276348 GQQRYZUUTUJFHE-ZQCMXSIRSA-N 479.422 6.480 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCc1ccccc1 1531319443 UWNZXOCXYGHEAU-JVWAILMASA-N 476.374 5.573 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(C)(C)C)c2ccccc12 1531329208 NKBSVLPEGFAURK-RWPZCVJISA-N 493.449 6.385 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1 1531385213 RWNPIXLELBWOLX-KBVAKVRCSA-N 483.930 6.317 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)c2C#N)C1 845091 BLXFUKQLPOACMX-LLVKDONJSA-N 471.464 5.318 30 40 JKEB C=CCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2181974 JCBRVZJGIIBXOK-UHFFFAOYSA-N 456.611 5.829 30 40 JKEB Oc1c(Cl)cccc1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1 3669062 ODKLJPDLMVTVBN-VTNSRFBWSA-N 481.901 8.198 30 40 JKEB COc1cc2c(cc1OCc1ccccc1)[C@](C#N)(Cc1ccccc1)N(C(=O)c1ccccc1)CC2 3847483 UBRHPEVNWWNXQC-JGCGQSQUSA-N 488.587 5.934 30 40 JKEB biogenic O=S(=O)(C/N=C(\NC(=S)Nc1ccccc1)c1ccccc1)c1ccc2ccccc2c1 6156657 BANVLVBEXQLPPY-UHFFFAOYSA-N 459.596 5.004 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccccc3Cl)c2C#N)cc1OC 8445827 UCLRRVZZFHPTMC-UHFFFAOYSA-N 487.024 7.559 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 9008838 NFZSMDPHEYWVBL-QHCPKHFHSA-N 460.917 5.078 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1 9109830 PRZCJKRLHUZIRD-QFIPXVFZSA-N 464.880 5.220 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(C)cc1 9183554 AMPPVFGROKAIER-LGGPFLRQSA-N 481.552 6.214 30 40 JKEB Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)c5ccccc5)n24)COC(C)(C)C3)cc1 9581108 AODBRMUCAJRLMA-UHFFFAOYSA-N 483.597 5.479 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 9993677 YFNLVFWGWOMXII-AREMUKBSSA-N 484.596 5.865 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC 13577010 BGAWKHDFQDSZJV-BTRCZGFISA-N 461.499 5.421 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 14408082 PCXAUFIWWORPDT-LKGWIEHISA-N 486.571 5.853 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc(-c2nc3ncccc3o2)cc1 14919844 WTKQRKGJOWOCQV-AUEPDCJTSA-N 473.124 5.871 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)cc1OCC 15015817 GHXQUKJRGMTKBC-WQRHYEAKSA-N 493.810 5.958 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)NC2=O)cc1Cl 15229890 GFRVPOWQGGQSFD-VIZOYTHASA-N 458.164 5.656 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Cl)c2Cl)cc1OC 18198045 UPCKKDMSZJJUHV-WHEQGISXSA-N 471.344 5.018 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1 20423877 UZHWHSQJNDIEFI-MTDXEUNCSA-N 461.034 7.423 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)nnc1-c1ccncc1 25052393 DNNBMXBWNVICGL-JOCHJYFZSA-N 485.638 5.498 30 40 JKEB Cc1ccc(N/C(=N\N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)cc1 31817352 UBPZFTXOVFFVGL-NJZRLIGZSA-N 455.565 6.741 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3ccccc3[nH]2)oc(-c2ccccc2)c1-c1ccccc1 32697289 NFLSGAHLPNLJJV-UHFFFAOYSA-N 450.523 6.092 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\C4CCCCC4)N(C4CCCCC4)C3=O)c2C)cc1 33660487 STKSQTVKHLGAHB-OQJTVLEQSA-N 475.702 7.340 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 33741135 HSWXHPJJBYGMEO-BIEDDHLVSA-N 496.120 7.685 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(OC(F)(F)F)c1)Nc1ccccc1N2 34871125 JHNCCUATCNKAHW-AVRWGWEMSA-N 450.460 6.565 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccc(F)c2)cc1OC 35147228 MQAZUIVICOAAOW-RVSJASMMSA-N 487.527 5.064 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(CC)cc1 35164712 XHWDKYMAHPSDDN-MHZLTWQESA-N 494.651 6.259 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@@]43C)[C@@H]1CC[C@H]2O 59409881 ILBQPUONEWYHNJ-RSPWMQMNSA-N 456.652 5.061 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cccc2ccccc12 59426453 ZFJHZHYDVGTSEX-CVKSISIWSA-N 472.457 5.690 30 40 JKEB Cc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3s2)cc1Cl 59483464 LVRMFABVOBUNJH-BRJLIKDPSA-N 497.001 6.648 30 40 JKEB O=C1/C(=N\c2ccc(-c3ccccc3)cc2)c2ccccc2N1Cc1c(Cl)cccc1Cl 59520260 PMTXIUAPTDQCIW-BXVZCJGGSA-N 457.360 7.328 30 40 JKEB C(=C/c1ccccc1)\C=N\N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1 97944561 OPKGOUHTZCFBTC-GIVNWGLASA-N 485.616 7.755 30 40 JKEB CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)N(CC)CC)cc2)cc1 98001407 VLTRYUYTVTXTTI-UHFFFAOYSA-N 465.638 6.500 30 40 JKEB biogenic CCN1/C(=C2/S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)Sc2ccc(Cl)cc21 100199933 LNEGHNFVBIFWGH-CNPBBGJZSA-N 492.069 7.526 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3C)N(Cc3ccccc3)C2=O)Sc2ccccc21 100200889 SSVHTEKVUNUOBG-GZCDXWOBSA-N 471.651 6.868 30 40 JKEB CCOC(=O)C(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC(C)C 100366513 ONLKWUTUGJKRPH-AQKWVQSOSA-N 468.678 6.485 30 40 JKEB CC(=O)Nc1cc(Nc2ccccc2/N=C/c2cc3ccccc3[nH]2)c([N+](=O)[O-])cc1[N+](=O)[O-] 103916100 QQRDQEXOKWNFCZ-ZMOGYAJESA-N 458.434 5.437 30 40 JKEB Cc1c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 106688008 YURZZOBDVILXIM-YSMPRRRNSA-N 463.562 6.106 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118914722 NYPBNWJYMDPZBY-MCMITACQSA-N 484.768 8.875 30 40 JKEB O=C(O)c1ccc(COc2ccccc2/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 165707069 ZPHKTVOKUMGRNI-BIZUNTBRSA-N 465.593 7.182 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260572554 WUVSOHWAYOJHRH-LHSHKPFWSA-N 484.065 6.312 30 40 JKEB Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1-c1ccc(OCc2ccccc2F)cc1 408588505 BQWHRYAUNLTZCE-KBVAKVRCSA-N 453.517 6.235 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(C)ccc1C 408597163 XTNMEYFBQDVFIJ-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB CCc1ccc(-c2nc(/N=C/c3cccc(OC)c3OC)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408722871 NZBNDOCVFOHZLJ-JVWAILMASA-N 473.554 6.716 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 408780125 STIRBHOTAMELEN-IWIPYMOSSA-N 493.032 5.476 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S1 408849210 VTJLPLMAKZBUHK-XKZIYDEJSA-N 493.972 5.258 30 40 JKEB C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC 408900643 ZIPRFRJYEYVULV-UHFFFAOYSA-N 473.363 5.541 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc1OCC 408911546 KAHKSXRDDIHCLX-XDRPALAXSA-N 496.629 5.596 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(C(C)(C)C)cc3)C(=O)N2CCc2ccccc2)cc1 408914448 UVMFUJMWCDFEIZ-XQXTYOBTSA-N 454.639 7.139 30 40 JKEB COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)c1 409171499 CGWCYSFBYGYUQO-ZMOGYAJESA-N 485.565 5.297 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1Cl 409214387 XSGPLDWCRVEXJF-FDAWAROLSA-N 492.402 8.514 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)S/C1=N/c1ccc(OC)cc1 409236149 RMIMEFAUZIDTMB-NNZXPMSNSA-N 496.032 6.389 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2[N+](=O)[O-])cc1C(C)C 409278958 GJPFNMYSYBRVAQ-UHFFFAOYSA-N 470.529 5.684 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OC 409292822 HXBGTERNCWQVHG-UHFFFAOYSA-N 495.535 5.446 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409301589 BBLXYOYOYIIYAM-NSHDSACASA-N 483.193 5.834 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2)o1 409321914 IAJHBIFLMXRKNF-UHFFFAOYSA-N 450.336 5.644 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(OCC)c1 409323831 PQWBQMLDZWBUBU-MRXNPFEDSA-N 486.410 5.570 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C)c2ccccc12 409332139 KAGFCKOXHBTBHE-UHFFFAOYSA-N 451.368 5.184 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1cccc(C)c1 409336342 NOTRBBIZZBZQOU-ZVSSNCFVSA-N 450.585 5.847 30 40 JKEB Cc1cc(/C=N/c2cc(C(=O)O)ccc2Cl)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409385391 KNPOKXGNVXGQLT-OPEKNORGSA-N 456.951 5.835 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4cc(C)cc(C)c4)NC3=O)c3ccccc32)o1 409392747 NKCGMRXWHQEFEV-CFRMEGHHSA-N 485.565 5.578 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)C 1531382906 SMGHMYXULDMVHY-LQKURTRISA-N 461.949 5.785 30 40 JKEB CCC(=O)N1c2ccc(C(=O)c3ccccc3)cc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 976090 QSNGYBYGGQUXHM-MHZLTWQESA-N 468.553 6.064 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc(I)ccc3Cl)c2C#N)C1 1267291 VILKPASBJRIXEP-VIFPVBQESA-N 456.736 5.255 30 40 JKEB CCOC(=O)c1c(/N=C/c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)sc(C)c1C 1819528 YWBTUCOTPKPXIQ-UVHMKAGCSA-N 453.604 6.920 30 40 JKEB COc1cccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OCc1ccccc1 2062492 YPNREMCFSMYSLW-HKBQPEDESA-N 489.615 7.737 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4c(C)cccc4o3)cc2)c1O 2067344 HQGUVQYQWXPJFF-DHRITJCHSA-N 451.320 6.421 30 40 JKEB COC(=O)C1=NN(c2ccccc2Cl)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2371604 AHQGAPGALJAOIC-OAQYLSRUSA-N 459.980 5.065 30 40 JKEB Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 2381331 JPRHQWHBVHPOOZ-RUZDIDTESA-N 470.491 5.024 30 40 JKEB N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)c1 2647229 GTNWFFMVDPMJFP-UHFFFAOYSA-N 467.550 5.206 30 40 JKEB C=CCc1cc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)cc(CN(CC)CC)c1O 4522475 AUTVGSUEDPIEHO-UHFFFAOYSA-N 476.020 7.070 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3C)n2)cc1 6444065 QTMCNLWSDOOKPW-UHFFFAOYSA-N 465.578 6.335 30 40 JKEB COc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 8811871 BAIHMQUAOZNMIL-LUOAPIJWSA-N 484.210 7.012 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)ccc1OCc1ccccc1Cl 8820890 BGDCIOBMOOLUKK-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9046628 SRQXRACHNNXIKN-QHCPKHFHSA-N 485.024 5.176 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C)cc2)cc1 9216175 XGNXMTGVVIRLCN-AHWVRZQESA-N 475.386 6.565 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(Br)cc3s2)[C@H]1c1ccccc1)c1ccccc1 9243552 ULAFKZYXTVJCFY-FQEVSTJZSA-N 491.366 5.842 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 9339625 DNGIZLYUWQXTPM-QHCPKHFHSA-N 470.550 5.786 30 40 JKEB C=CCn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1ccc(OC)cc1 11811386 FMWQPMMQRVUOIL-UHFFFAOYSA-N 485.034 6.121 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920360 DWJDIHAGRDTHIN-XMMPIXPASA-N 488.565 5.068 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1 35164469 FCGIIGPJZLKSNB-HHHXNRCGSA-N 476.661 6.174 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)c2c1 35164868 UQIZVXICBUWNHG-VWLOTQADSA-N 486.955 5.651 30 40 JKEB Cc1c(C#N)c(NC(=O)COC(=O)c2csc(-c3ccsc3)n2)n(Cc2ccccc2)c1C 40011905 LECDYLHEFSEIHK-UHFFFAOYSA-N 476.583 5.005 30 40 JKEB Clc1ccc(Sc2oc(/C=N/c3cccc(Br)c3)cc2Br)cc1 59248123 LEEWMWZARMVDJO-UFFVCSGVSA-N 471.601 7.360 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccc(F)cc1 59418043 KMIMGSZJWOTEFS-OEAKJJBVSA-N 482.964 6.348 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)ccc1O 59483346 HWMWSUNJZQOKEU-OGLMXYFKSA-N 497.601 7.542 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)C=Cc2cc(C)ccc21 100073433 XDTOPWBMEVMZDR-PUUKQLDKSA-N 481.621 6.532 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 100214453 HYQWWOMSZWRSOF-GDHFJQHYSA-N 487.581 5.024 30 40 JKEB CCCCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)[C@H](O)c1cccc([N+](=O)[O-])c1 100538222 UTGOKSDBEANMKG-DNQXCXABSA-N 464.603 5.377 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 102771042 QBZOMMJDNVCOHM-OTQMSCLFSA-N 473.956 5.328 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 102926905 PGGIVRPOBUMEIR-HOGKFDNTSA-N 490.968 5.893 30 40 JKEB FC(F)Oc1ccc(/N=C/c2ccc(/C=N/c3ccc(OC(F)F)c(Cl)c3)cc2)cc1Cl 102934912 HVFKCVITDJJBOB-UYKANAEJSA-N 485.264 7.697 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/S/C(=N\CCCC)N(CCCC)C2=O)cc1OC 109596914 ZTQMRQCXSMEIIL-VPFZKSGKSA-N 474.711 7.307 30 40 JKEB COc1cccc(/N=C/c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)c1 408543354 QMRPYIYMHQYEDI-VUTHCHCSSA-N 458.558 5.660 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(Cc4ccccc4)n3)c2C#N)C1 408580592 CVVHUGYIRDRKAL-KRWDZBQOSA-N 479.675 5.601 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(SC)c1 408594537 IDCJUOQZGKODKW-UHFFFAOYSA-N 476.627 5.649 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)cc(Cl)c1OCc1ccc(Cl)cc1 408692528 OMDVOBBODHMGCB-RWPZCVJISA-N 483.399 6.787 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 408749344 NMVWCUASONHBBT-RQZCQDPDSA-N 484.191 7.452 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)c1C 408817066 VABAMPSUYVMUJB-CFRMEGHHSA-N 486.666 6.415 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(C)cc1 408898675 RDDJVDZMPQVGDI-UHFFFAOYSA-N 457.570 5.626 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)N2c2ccc(C)cc2)cc1 408909745 DVALYRLJOFEDNX-GIEPNVOJSA-N 495.560 7.280 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1cccc(C)c1 408912412 QFAYNUYJIFBTOQ-DRSSFZSDSA-N 486.637 6.985 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408914121 VLUCDXVTUZJBBF-CACIESLVSA-N 483.612 7.069 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)c2ccccc12 408915281 ZAUVWRIDLYUMNM-GEZLPURSSA-N 458.627 7.259 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1OC(C)C 408927040 VHCKHWXXECKFPU-RHANQZHGSA-N 462.615 6.103 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1Br 408943079 RNVIWGCJJDXVHS-WKSIQMIZSA-N 473.414 7.425 30 40 JKEB C=CCc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(OC)c1OCc1ccccc1C#N 409007021 MTADPMUOHWFKSF-BKUYFWCQSA-N 450.585 5.095 30 40 JKEB CCCCCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cccc1OC 409058174 IUZMLDITDWDUAH-KJPCCVEBSA-N 454.548 5.196 30 40 JKEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)cc4)c3)n2)cc1 409068082 FPOSRYFWVOMXDF-DHRITJCHSA-N 464.934 6.397 30 40 JKEB Cc1cc(O)nc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)n1 409098632 QVSICVZKKJIVPV-DSKMXOTJSA-N 452.605 6.070 30 40 JKEB CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC 409100568 UXGLZGWXJVYAQO-AUEPDCJTSA-N 476.249 5.620 30 40 JKEB C=CCc1cc(CNc2ccc(C)cc2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409111634 DGIAHSCYVZBQOA-UHFFFAOYSA-N 465.615 6.119 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409135859 SOOKLXRBEAEGPK-BOPFTXTBSA-N 477.767 5.068 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=N/c3ccccc3)cc2Br)cc1Cl 409208413 BNGYZMRDVYCGLO-DHRITJCHSA-N 457.755 6.179 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)S/C1=N/c1ccc(OC)cc1 409241455 XPPDTUUBDLIGMT-KVFPXDIISA-N 489.597 5.513 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc(F)c2)c1 409287868 ACVAQWJNLCZDCQ-UHFFFAOYSA-N 466.310 5.068 30 40 JKEB O=C1/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)Sc2ccccc21 409311763 HTVFOCDZEBVUAL-CIAFOILYSA-N 468.328 6.266 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(OCC)c1 409317415 QJURUXDHTZHLOL-UHFFFAOYSA-N 492.801 5.445 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1 409317640 RJIOPKQOAJXEMM-UHFFFAOYSA-N 463.173 5.146 30 40 JKEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccccc1Cl 409404815 MGJNZAWQEYFRMZ-QXVOXHNYSA-N 490.987 5.187 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531383794 QENBLAUNHKKRHW-ZCTHSVRISA-N 456.505 5.396 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc1OC 729566 ZFXNLNXYSGGIRB-XDBZFTIUSA-N 458.533 6.213 30 40 JKEB CCOC(=O)c1c(N=Cc2cc(Br)ccc2O)sc2c1CCN(Cc1ccccc1)C2 1879675 OBRHGWACSDMRTO-UHFFFAOYSA-N 499.430 5.702 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C(=O)c1ccccc1)[C@H]2c1ccccc1 2151113 HTAJOPGTGXYFOO-VWLOTQADSA-N 483.011 6.640 30 40 JKEB Fc1ccccc1N1CCN(C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 2380962 KBAZUMXETBQNKC-UHFFFAOYSA-N 451.411 5.382 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O 2679471 DIDWFKQSZVROIS-UHFFFAOYSA-N 482.030 6.004 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 3271486 XQOAJDLJRCWQIC-UHFFFAOYSA-N 476.524 5.355 30 40 JKEB CCCCOC(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)cc1 6130881 XXNRSQUWEOYBHZ-UHFFFAOYSA-N 485.005 5.853 30 40 JKEB CCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 8820998 PNEAWAARJMDXME-UDWIEESQSA-N 459.354 6.544 30 40 JKEB Cc1ccc([C@H](CCNC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)c2ccco2)cc1 8918120 AVLGIVLUSURHOE-JKKYFPJOSA-N 463.618 5.227 30 40 JKEB biogenic Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(F)c3)sc2c1 9044868 UDNXHCVVPSGPAK-LJQANCHMSA-N 450.516 5.588 30 40 JKEB CC[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4sccc4C#N)n3C)cc2C1 9255762 UKJSEQZVXACNAF-CHWSQXEVSA-N 457.650 5.111 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 9264261 KBDGMDGLEHBNTB-LGGPFLRQSA-N 494.978 7.147 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9361136 SBILHMIFLFITKB-VWLOTQADSA-N 496.588 6.261 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccc1Cl 9499611 BBHCTDZBQBKGFC-UHFFFAOYSA-N 476.989 6.308 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3C)[nH]c(=O)c21 9608818 IGAUATMBHFJNQM-QFIPXVFZSA-N 487.625 5.580 30 40 JKEB CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)c(C)c1 16741288 RHTPFSLOTRLIIS-PKAZHMFMSA-N 494.547 6.039 30 40 JKEB COc1ccc(C(=N/Nc2ccccc2)/C(=N/Nc2ccccc2)c2ccc(OC)cc2)cc1 17288577 OOLDGFBZCQRYGL-GYNJYFOTSA-N 450.542 6.036 30 40 JKEB O=C1C2=C(Nc3[nH]n(-c4ccccc4)c(=O)c3[C@H]2c2ccc(Br)cc2)c2ccccc21 18195573 DYRAIOOVVIERSZ-IBGZPJMESA-N 470.326 5.093 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(F)cc4)NC3=O)c2C)c1C 18254790 QIEJIWNMDMHTJL-LPYMAVHISA-N 463.534 5.220 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1ccc(OC)cc1 22034174 MICKMHDFHJWJMZ-UHFFFAOYSA-N 451.592 5.459 30 40 JKEB O=S(=O)(Cc1ccc(Cl)cc1)c1nnc(/N=C(\O)c2sc3ccccc3c2Cl)s1 27794751 PRIBWWYXTNBXKG-UHFFFAOYSA-N 484.411 5.670 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccccc1C 28615352 LAHJJFZXGAMECJ-JXAXBCJLSA-N 458.052 6.813 30 40 JKEB COc1ccc(C(=O)[C@H]2[C@@H](c3ccc(SC)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN32)cc1 35366095 NZRADQQRTGLGJU-GTNKKZTPSA-N 477.589 5.827 30 40 JKEB CCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1 36611423 QMIYSIDIERCCGS-ZVBGSRNCSA-N 457.300 5.144 30 40 JKEB O=C1/C(=C\c2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1 38151352 YOLKEKNTCBWPSD-DJJIWSAGSA-N 464.153 5.843 30 40 JKEB COc1ccc(-c2nc(NCc3ccccc3-c3ccc(CN(C)C)cc3)nc(O)c2C#N)cc1 40130055 HDPSJLFOCVHCGK-UHFFFAOYSA-N 465.557 5.070 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(Cl)cc2Cl)cc1C 44858931 UIDHRKZUNGOXTO-HSZRJFAPSA-N 481.383 6.081 30 40 JKEB Brc1ccc(-n2cccc2/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 59302341 FGZFFUZBIWMIDR-RDRPBHBLSA-N 459.431 7.458 30 40 JKEB CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1 59720510 PZGYVPXTHWRAMR-WMMCOQJOSA-N 495.088 7.954 30 40 JKEB C[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]12F 100499723 UFJBZZBHLIAIBE-PZGQECOJSA-N 458.111 5.606 30 40 JKEB CCCCCCCCN(CCCCCCCC)CCCNc1cc(OC)cc2cccnc12 100678750 YHZKYMLNGHQBMP-UHFFFAOYSA-N 455.731 8.068 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 102857892 GAKWOLZLGCUDGU-IAMBOQNYSA-N 476.504 5.818 30 40 JKEB Cc1cnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 103623401 BQIBYZIZCIVHIY-UHFFFAOYSA-N 460.215 5.129 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCc2cccc(F)c2)c(Br)c1 408529611 JDTHSPOOMUEDNI-BKUYFWCQSA-N 483.362 6.059 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc2ccccc2c1 408593053 OOGGWTCERGPPBQ-RWPZCVJISA-N 476.916 6.540 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 408595933 XVOKBFGHMZZBMS-LGJNPRDNSA-N 486.284 5.432 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccccc1Cl 408695415 UGHIJEDWPBJKNX-KGENOOAVSA-N 494.975 5.061 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(F)cc1 408759559 HCIZPIPZPASYTI-XYGWBWBKSA-N 476.573 6.257 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1C#N 408764701 YCLUGFOWUTWDAM-QQXSKIMKSA-N 483.593 5.990 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3sc(C)c(C)c3C(=O)OCC)c2C)SC1=S 408808402 GHMLBRCOGXRSGL-BOPFTXTBSA-N 460.646 5.336 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1 408861320 QINLGBIKNMNYGY-MYYYXRDXSA-N 488.012 6.552 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(N)=O 408884306 STTBHICLHAPHBD-GDMFTKJWSA-N 493.629 5.132 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(C)cc1 408911412 NFPRNZUHFSRNBC-ROTLSHHCSA-N 485.338 5.484 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(Sc4nc5ccc(C)cc5[nH]4)o3)S2)cc1 408961826 OHFCPLFCBPKHML-XDHOZWIPSA-N 462.556 5.516 30 40 JKEB COc1ccc([C@@H]2NC(SCc3ccccc3C#N)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408975370 AUCLDDOIORZCFD-SANMLTNESA-N 498.608 5.422 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3cccc(C)c3)cc2)C1=O 409000160 XIFTYDWABSIVPI-ULJHMMPZSA-N 471.578 6.118 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409018104 XJCYQEHAFHJQFJ-SITPEIFSSA-N 472.006 6.491 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3c(CC)cccc23)C1=O 409124918 CBGXRXQQKOLDFD-MTJSOVHGSA-N 471.409 6.781 30 40 JKEB O=C(/C=C/c1ccccc1)Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409136874 YTKZGPBFDQWCFV-FFNIAOACSA-N 471.516 5.565 30 40 JKEB COc1cccc(/C=N/N(c2ccccc2)c2ccccc2)c1OCc1ccc(C(=O)O)cc1 409190827 WPHFCYIORVJNDE-VUTHCHCSSA-N 452.510 6.145 30 40 JKEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 409206973 RRTWLLLWQRYLQU-JLPGSUDCSA-N 454.526 5.096 30 40 JKEB O=S(=O)(Oc1ccc2ccccc2c1/C=N/c1ccc(Oc2ccccc2)cc1)c1ccccc1 409212210 QBXZNNJPHRLQKL-MWAVMZGNSA-N 479.557 7.150 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)S1 409244063 WYUXLCIAEQOJBE-UFFVCSGVSA-N 490.843 7.254 30 40 JKEB CCOc1cccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1 409294278 AZAOPLPVPCXCFZ-UHFFFAOYSA-N 455.558 5.785 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1ccccc1F 409304709 MBDLJHHCDAKXEF-UHFFFAOYSA-N 485.559 6.053 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c1C 409404422 LFTJPUNAKWQSNG-UHFFFAOYSA-N 490.563 5.448 30 40 JKEB C#CCOc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409408171 WRQFWFSAEXMTBU-UHFFFAOYSA-N 492.760 5.374 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@@H](C)CC)c2ccccc12 1531303412 JVGNZFDQFZFOQC-SSGLAOATSA-N 493.449 6.618 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC 812837 HZILJFBKWHGTBS-HFJWLAOPSA-N 456.542 5.692 30 40 JKEB CC[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccco4)cc(C(F)(F)F)n3)c2C#N)C1 902270 MKDPAUUDNOTYDG-LBPRGKRZSA-N 492.548 5.934 30 40 JKEB CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 1438199 SCPMDXUGAGCOIG-OLILMLBXSA-N 470.569 6.082 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 2072213 UWNHXCRCZBIICW-PPHZAIPVSA-N 479.573 5.310 30 40 JKEB C=CCSc1nnc2c(n1)O[C@H](c1cccc(OCC)c1OC)N(C(=O)CC)c1ccccc1-2 2114379 IACFWTZMFZYLLK-XMMPIXPASA-N 478.574 5.058 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1O 2123944 OVLCWNXRSDACHM-UHFFFAOYSA-N 490.043 6.931 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1O 3089280 JHXWBKMECBAIDT-FLUNURKVSA-N 472.288 5.601 30 40 JKEB Oc1ccc(I)cc1/C=N/c1ccc(-c2nc3ccccc3s2)c(O)c1 3092445 LOVNZIYSOGTFNJ-SSDVNMTOSA-N 472.307 5.730 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)S/C1=N\c1ccccc1 8400535 ONIWCZVAENPHBN-ZEHKLFRWSA-N 474.582 5.525 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 8816854 NMXIUSGRLXTBPG-LJQANCHMSA-N 466.902 5.334 30 40 JKEB O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1cccc(OCc2ccc(Cl)cc2Cl)c1 8857183 NNLFDMZMCQDHIM-HIUVJMHLSA-N 497.205 7.655 30 40 JKEB Cc1ccc(C(=O)Nc2sc(N/N=C/c3ccccc3Cl)nc2-c2ccc(C)cc2)cc1 8867507 OPCXMJUECYVNLA-JFLMPSFJSA-N 460.990 6.779 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 9239881 WTAIAHGODQPILJ-QFIPXVFZSA-N 476.504 5.974 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 9273017 HZBGGSUVUVSUCO-RUZDIDTESA-N 479.617 5.552 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 9275650 JQPBGJJMADCGNS-OAQYLSRUSA-N 490.512 5.236 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 9463003 MBDVTIKLFKXNFC-JOCHJYFZSA-N 466.921 5.551 30 40 JKEB CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402677 YVFNEUCCOYMKMK-DEOSSOPVSA-N 464.528 5.053 30 40 JKEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-])c1ccc(C)c([N+](=O)[O-])c1 13149063 PEUMVVJLGAKMAS-JJIBRWJFSA-N 497.533 5.065 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133827 SNCOQQZZKQXRRW-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@H](c1ccc(C(C)C)cc1)c1c(ccc3ccccc13)N2 14945080 MVPCZCZRWJZHSN-SHQCIBLASA-N 453.582 6.563 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2F)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@@H]21 16034304 OYZJEHJTCBQMOT-DPDJPZQYSA-N 477.583 6.138 30 40 JKEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCCCCC)c(OC)c1 16732784 YIMOCJYAMHSZKO-HSZRJFAPSA-N 472.607 5.034 30 40 JKEB O=C(/N=C1\C(=O)C2(CCCCC2)[C@@]2(N=C(c3ccccc3)OC2=O)C12CCCCC2)c1ccccc1 18120498 AHZUHPIPRNAPTQ-JYHMHBGYSA-N 482.580 5.494 30 40 JKEB Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1 30836224 QLTKGCIPLCRBPB-UHFFFAOYSA-N 477.593 5.480 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2F)cc1OC 35147234 QYFXQCCAMUSJNF-ZCUZSRHZSA-N 487.527 5.064 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3)c2c1 35165069 VXHLPLWFANHCEH-RUZDIDTESA-N 470.500 5.137 30 40 JKEB O=C1C(Nc2cc(Cl)ccc2Cl)=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc21 57608283 MDAOHNFOIRNJJZ-XHPQRKPJSA-N 457.338 5.364 30 40 JKEB CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 59102367 IOYBNVFBNAHBMT-UHFFFAOYSA-N 454.217 7.331 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1cccc(C)c1 59105905 RZIQFOSGUGLBPV-LPYMAVHISA-N 482.964 6.267 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(OCC)cc1 68766735 MCJORPPIACKYHA-GBWXISRYSA-N 477.508 5.250 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1 100852388 GMGCMNWFYNXCMN-MOHJPFBDSA-N 453.673 7.449 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N/c1ccc(C(=O)O)cc1 100940087 GSCSIPVNHZYHPS-ZQQCWGMFSA-N 478.957 5.851 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3OC)sc2c1 102492712 YRVUXHRTDCGWJM-HOGKFDNTSA-N 490.512 5.079 30 40 JKEB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/c3ccccc3C)c3ccccc32)cc1 102660016 YWJVRXGSOSEGBL-TWJQNCOXSA-N 498.582 5.957 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2)cc1 102864941 ZBBYFGPIURDSAY-ZHHPLPSFSA-N 486.549 5.330 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@@H](c3cccc(OC(=O)Cc4ccccc4)c3)C2=C(O)C1 104151282 BDDRLEDZKLUSQW-MHZLTWQESA-N 489.571 6.613 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 253501220 XXCPTCZYFSRIGU-MREKQSNKSA-N 468.722 7.386 30 40 JKEB biogenic,in-vitro C=CCOc1c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cccc1OC 408530412 KVZCOSXSEFXRTO-ZDLGFXPLSA-N 450.343 5.803 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 408533868 SQUNVZVGYGXRAG-YTFPPIDOSA-N 469.393 7.201 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)n1C 408561026 VNJXHFHVZCLREE-UHFFFAOYSA-N 471.696 6.108 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccccc1 408591179 IVNVXOHWUOIZCD-VULFUBBASA-N 451.320 5.459 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)S2)c1 408755870 WMRKPUPAYCKDEJ-MFKUBSTISA-N 480.593 5.788 30 40 JKEB Cc1cc(Br)ccc1/N=C\c1cc(Br)c(I)o1 408854494 GRQKFCQHORFLDH-SOFYXZRVSA-N 468.914 5.468 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc([N+](=O)[O-])c1 408900608 ZBMZHQHPTFEHAA-UHFFFAOYSA-N 489.524 5.701 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C 408920115 HHCAZBRQOBTOCY-UHFFFAOYSA-N 479.661 6.578 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C 408925889 UQUCTKPNQJINPH-WYMPLXKRSA-N 470.869 5.498 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C(=O)N1CC 408928703 DRFKICCXJNYSQI-JBKGZACMSA-N 479.429 6.283 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Cl 409015854 CAAZDSVIQJMCNN-WQRHYEAKSA-N 462.789 6.638 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 409083205 UWPFPZCXKBLSED-TVEVAFHQSA-N 491.613 6.819 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c(OCC)c1 409088544 GCLVEHGVMGWAOR-OHUCKCTGSA-N 459.011 6.397 30 40 JKEB Cc1c(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc2n1Cc1ccc(Br)cc1 409099745 SLMAGAYUCHJXME-DHRITJCHSA-N 464.323 5.510 30 40 JKEB Fc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)c(F)c1 409187159 MWHCCSJWUQVMJS-OPEKNORGSA-N 481.134 6.819 30 40 JKEB N#CCOc1ccc2ccccc2c1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409280923 MOFJUIUZBIVCLN-UHFFFAOYSA-N 498.464 6.020 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 409312092 JITODJVIHQYLGR-LBPRGKRZSA-N 497.220 6.260 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)=O)c2ccccc12 409314549 LDGWALAOCUCQQW-AWEZNQCLSA-N 479.378 5.478 30 40 JKEB C#CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 409347792 NKMONMIVQUDTKM-VCHYOVAHSA-N 450.368 5.420 30 40 JKEB C=C(CC=C(C)C)[C@H](C(C)=O)[C@H]1[C@@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 584906865 OZIGYDZKZUZGPF-YAMRLMHDSA-N 480.733 6.961 30 40 JKEB CCOc1ccc(C2=C(C=NCCc3c[nH]c4ccccc34)[C@H](c3ccccc3)c3ccccc3O2)cc1 2040465006 RQQDUZXTKLMGQJ-MGBGTMOVSA-N 498.626 7.816 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl 688523 HUOKSJYYEFDRGI-KUHUBIRLSA-N 458.341 5.241 30 40 JKEB N#CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 2141684 IYVRGANCHKSUFV-BBYFQLEUSA-N 478.577 5.917 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2180575 UJWFXEJXDZQGBC-UHFFFAOYSA-N 480.442 5.560 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(CCCC)cc1 2411325 HQXZLVADJLWPIS-UHFFFAOYSA-N 467.617 6.597 30 40 JKEB COc1cc(Br)c(/N=C/c2cc(Br)ccc2OC)c(Br)c1 3090439 TXOIPOCGAFWQED-UFWORHAWSA-N 477.978 5.742 30 40 JKEB Oc1ccccc1/C=N/c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 3094778 ZCUQXOATHWTKMG-FSJBWODESA-N 455.402 6.807 30 40 JKEB CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 4637478 SDTADRFGPVUFCS-RXFWQSSRSA-N 453.517 5.221 30 40 JKEB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)cc1 6246556 RBYHMMLLCXPRED-OAQYLSRUSA-N 463.606 7.023 30 40 JKEB Clc1ccccc1CN/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12 8811569 ISBFKMJJGZCJIE-MZJWZYIUSA-N 499.783 6.071 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(C(C)C)cc2)cc1 8854754 INCONPNGWHZIRK-DEOSSOPVSA-N 465.546 5.042 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C1=O)cn2C 8992582 NJZNQSGWKHTXQP-UVHMKAGCSA-N 453.538 6.307 30 40 JKEB N#Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)o2)cc1 9261452 CQSOKEVYNLIDGY-YNTCVYINSA-N 451.507 6.215 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 9275062 DWKGFQGXOKUNHS-OAQYLSRUSA-N 462.477 5.666 30 40 JKEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1C#N 9390686 WSZZLKYIQKWGSX-UHFFFAOYSA-N 477.523 5.623 30 40 JKEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 12584746 CXKWNELZLHOZTC-FSJBWODESA-N 495.344 5.157 30 40 JKEB Cc1ccc([C@H](CCNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)c2ccco2)cc1 12863875 AVLGIVLUSURHOE-URGWZKMASA-N 463.618 5.227 30 40 JKEB biogenic COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1O 13894447 IZMJMSISBQSBDC-GBYSFBBLSA-N 462.615 6.616 30 40 JKEB C[C@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 14076528 XUCXYSOFXXBKTK-NRFANRHFSA-N 486.572 5.293 30 40 JKEB C=CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OC 15082358 ZORICCGGPBOISK-INIZCTEOSA-N 453.491 5.300 30 40 JKEB CCCOc1c(Cl)cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)cc1OCC 15126877 QBZGBZRHUPSEHT-UHFFFAOYSA-N 468.937 5.436 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Br)c2cccnc12 16671181 MXZVDJCUTHPMHB-ODCIPOBUSA-N 484.973 5.979 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 16733822 VHGSOUCPIPGARW-VWLOTQADSA-N 488.540 5.510 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(CC)cc1 19923309 BVBUPZYILONMHG-NDEPHWFRSA-N 490.688 6.428 30 40 JKEB COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 20058841 CBNYGKVZZCSOBJ-BVZFJXPGSA-N 471.582 5.152 30 40 JKEB Cc1cc(O)c(CN2CCCCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20647305 DIGOJYZLPPANQL-MTJSOVHGSA-N 468.347 5.811 30 40 JKEB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 32718838 MZUDMMYZSWREFI-OAHLLOKOSA-N 454.555 5.004 30 40 JKEB CN(C)c1ccc(-n2cccc2/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 34761206 ZATIJXUZNKNHKI-YVRPRTCJSA-N 476.690 6.481 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(F)F)cc2)nnc1-c1cc(Br)ccc1O 38187749 MGLHSMIYBKKKQN-UHFFFAOYSA-N 495.349 5.268 30 40 JKEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 59224197 BQCWJTITAWKPOB-UUYOSTAYSA-N 479.945 6.027 30 40 JKEB CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC 70687500 ODYLVZFQEUIVDY-KUFXCBRLSA-N 462.634 6.072 30 40 JKEB biogenic Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(Cl)c(Cl)c4)NC3=O)c2C)cc1 83309925 XLUATRFKMDVGLE-NHDPSOOVSA-N 456.398 6.601 30 40 JKEB C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96221475 COTCIQINRUDRTE-QFIPXVFZSA-N 454.478 5.562 30 40 JKEB biogenic CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C)cc1 97951794 HEDORTGNOQMCAU-MHZLTWQESA-N 455.683 7.761 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)N[C@H](N1CCOCC1)C(Cl)(Cl)Cl 97990136 RRDKVWNFWAKVGY-HSZRJFAPSA-N 499.995 7.393 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1 98043431 DEEXVQWEYFSFCD-UHFFFAOYSA-N 467.562 6.173 30 40 JKEB O=C(/C=C/Nc1ccccc1N1CCOCC1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 100394089 AZCAZCGFLMUJQA-VAWYXSNFSA-N 483.395 6.218 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 101062626 RONNWJBVEBPWGR-WOOAAIBNSA-N 483.387 5.655 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102881923 ZZGWXSUNZWHFTF-MRJHHRETSA-N 497.345 5.161 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1 102929103 BJYAUVNKQBGQKY-PGVNHDJNSA-N 462.502 5.580 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102929477 IOBHGKJENJVUDB-ZZIWUOEGSA-N 468.578 6.156 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5cccc(C#N)c5)CC[C@]4(C)[C@H]3CC[C@@]21C 118928643 WIRZOMNTRKYXIQ-LINVKRFESA-N 473.769 8.428 30 40 JKEB CCCCCCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Cl 408539800 JUQRUYXVFJKWRR-XSFVSMFZSA-N 463.430 7.153 30 40 JKEB CCCCCCCCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC 408539918 KNCIINHUCRZIMN-JWGURIENSA-N 499.449 7.003 30 40 JKEB Cc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(C)n1-c1ccc(F)cc1 408589209 LACAHKNVGVRCFJ-HOZGZQRPSA-N 489.550 5.459 30 40 JKEB Cc1cccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)c1 408722008 OBOZLJYGKQMJIU-TXAGPFMXSA-N 496.610 6.565 30 40 JKEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Cl)c(C(F)(F)F)c2)o1)c1ccc(Cl)cc1 408775131 OHMAPHCTRVMNSZ-KIBLKLHPSA-N 477.291 5.834 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC)c(Cl)c1 408845398 WMBJFJVOULNUSQ-IBGZPJMESA-N 458.341 5.524 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1OC 408860668 BIKPDYQBLHLKGR-NMRWETQTSA-N 466.578 6.336 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCc1ccc(Cl)cc1Cl 408909261 FZOCBIJDWWQDRN-PPDIBHTLSA-N 487.343 6.059 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1cccc(F)c1 408909626 HSNVPBAUAHBHLI-MSXFZWOLSA-N 474.286 5.530 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1OC 408914714 VVOUDKJGNAXAND-HSHJPCDPSA-N 478.658 7.119 30 40 JKEB O=[N+]([O-])c1cc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)c(Cl)cc1Cl 408915489 WEXBULZJDRVUNO-FJEPWZHXSA-N 495.406 8.380 30 40 JKEB Cc1c(/N=C2\S/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)N2C)cccc1C(=O)O 408932802 ZHZNPVSKJUNBCW-NAKRTNOJSA-N 490.541 5.243 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1OC 408937790 JUZHYRMHFIVFOP-PNWXVDJLSA-N 473.016 7.715 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C(=O)N2C)cccc1C(=O)O 408939745 UFSMAWSIHNRZCI-GWISFZTMSA-N 476.529 5.645 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Br)c1O 408941361 PGDBTKFKSIBQPB-ROXLPIEOSA-N 489.413 7.049 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(OCc3ccccc3)cc2)sc2c1CCCCCC2 408969091 HDGJTIUAWIIHPU-RUMWWMSVSA-N 494.660 7.989 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 408977141 UOCRVUSPZFEYQW-BOTKPODPSA-N 480.564 7.213 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408984257 GCQAUUAUBODRPV-MOSHPQCFSA-N 457.039 6.841 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(CC)cc3)c2C)C1=O 408999146 SRDMPFVIWXJTMZ-ULJHMMPZSA-N 472.610 6.200 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)c2C)cc1 409010930 DTJDIXVHIVIWIW-PCLIKHOPSA-N 485.609 5.107 30 40 JKEB CCOc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2 409084994 YBRMMBSQWHNMAX-SKSPEIEWSA-N 495.088 7.954 30 40 JKEB Oc1c(I)cc(Br)cc1/C=N/c1ccc(F)c(Cl)c1 409108982 ZEZOURBJJHARMU-NGYBGAFCSA-N 454.464 5.302 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\SC(=NC(=O)c4ccc(Cl)cc4)NC3=O)cc2)cc1 409138782 HXDUTISPWYPYBD-HMAPJEAMSA-N 462.958 5.628 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)oc(-c2ccccc2)c1-c1ccccc1 409147383 XGMNJGQROOUJIC-FDAWAROLSA-N 458.473 7.194 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccc(C)cc1 409217662 DZLCXANLDGEBTC-ZVHZXABRSA-N 457.311 5.938 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(N(CC)CC)cc2OCC)C1=O 409337490 VOTJURNSLJSBES-JWGURIENSA-N 466.603 5.475 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1oc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)c1C#N 409354714 AKMFJNVPIRMCON-XICOUIIWSA-N 484.599 8.795 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 409359482 JSCHSZHMJISMCM-UHFFFAOYSA-N 472.611 5.166 30 40 JKEB C=C(C)[C@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037875304 ODZAXQVHWKLHTE-MLNLTJHKSA-N 485.418 6.363 30 40 JKEB Cc1cccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)c1 1303657 ZVEZYZUZCKYWOQ-XTEPFMGCSA-N 489.571 6.256 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@@H]2c1cc(Cl)c(O)c(Br)c1 2177781 SLYDGPWZKYVGMD-JOCHJYFZSA-N 482.805 7.271 30 40 JKEB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2344993 ALDGHHVHHXUCHN-UVHMKAGCSA-N 496.379 5.189 30 40 JKEB C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc21 2746189 BYIIHKLCFHXWRQ-UHFFFAOYSA-N 458.572 5.020 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 6246484 SFEJDBBCIBWSOR-UHFFFAOYSA-N 498.051 7.597 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(Cl)c(Cl)c1 8386262 VXRVAWSYYFQNHZ-CRQQJOEMSA-N 464.443 6.768 30 40 JKEB CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)cc1 8441109 PTOOUKPREUYIBO-UHFFFAOYSA-N 479.605 6.725 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821125 FFMBUORBDIBHPT-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 8874957 RACGFZKTFLBFCJ-DZTHHNMNSA-N 456.929 5.213 30 40 JKEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(F)c1F 8896487 JCQPTXFVNFUSJF-VIFPVBQESA-N 499.555 5.463 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1 9123103 AMUOUTVHUHFNIP-NRFANRHFSA-N 462.477 5.666 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 9370800 GJIIOUQRBRKEFL-RUZDIDTESA-N 490.987 6.001 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 9375222 JXAAXQIFDARDGC-IZHWHUGBSA-N 494.374 6.095 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc3nc(N/N=C/c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1 9380004 JXAZYAMUDYSMOE-DSWROXKMSA-N 491.060 6.698 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)o2)cc1C 9464145 ZLTMIJHUQOCGIR-QFIPXVFZSA-N 474.538 5.606 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nnc1-c1ccc(C(C)(C)C)cc1 9561992 MXXFORNSVPVYFD-UHFFFAOYSA-N 495.605 5.385 30 40 JKEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(F)cc2)cc1 9763641 OBKIPEPIRJBBPA-SBGXGKRISA-N 493.560 5.003 30 40 JKEB COc1cccc(/C=N/c2cccc3c(/N=C/c4cccc(OC)c4OC)cccc23)c1OC 9846043 WBPHWJHTXCGTNS-YAGSLNJISA-N 454.526 6.375 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(C(C)C)cc2)cc1 10035277 JALIULDIYICLPU-MBSDFSHPSA-N 482.506 5.845 30 40 JKEB CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3c(Cl)cccc3Cl)S2)cc1 12042409 WDZBOEGHXKIZGZ-NZYROCMPSA-N 450.391 5.337 30 40 JKEB CCn1c2ccccc2c2cc(C=NN3CCN(C4c5ccccc5-c5ccccc54)CC3)ccc21 12464403 WRYRYVFRBIBJBV-UHFFFAOYSA-N 470.620 6.536 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1Cl 13880959 QQQCSKXFWMQKBN-CHHVJCJISA-N 458.164 5.656 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@H]1COc2ccccc2O1 14069005 WSCQTYAOKOMCEY-KBMIEXCESA-N 498.608 5.763 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Cl 15223664 OIHKCXFJPFFNMS-DLJXZJEYSA-N 488.974 6.293 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)cc(OC)c1OC 17747111 BRDDNTBIPMQMBB-PTQZRYDVSA-N 474.582 5.559 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 19727344 FMJFAZQGUYXUIC-DUGWVNDISA-N 487.596 5.308 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 20029579 DEHRPYXSGIAXBT-VWLOTQADSA-N 464.606 5.127 30 40 JKEB COc1ccc(CN/N=C/c2c(OCc3cccc4ccccc34)ccc3ccccc23)cc1OC 20196602 QDZFFLNQFRSCGJ-FMFFXOCNSA-N 476.576 6.713 30 40 JKEB Cc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)c1 21722234 OGUTZZGKNCAJIK-SANMLTNESA-N 471.626 7.213 30 40 JKEB O=C1/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)SC(=S)[C@H]1C[C@H]1CCCO1 22532508 YDGQBJPEBBQJHC-LZGNUZBMSA-N 451.588 5.998 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O 32114856 CFBPCBDKZYWOBP-YCPBAFNGSA-N 459.792 5.799 30 40 JKEB O=C(C1=CN(c2ccc(OCc3ccccc3)cc2)c2ccccc2S1(=O)=O)c1ccccc1 32984114 KPHKZZMVEJPYNL-UHFFFAOYSA-N 467.546 5.915 30 40 JKEB O=C(N(c1ccccc1)c1ccccc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 33353751 NNNMOQWMCSEOIY-CQSZACIVSA-N 481.261 6.386 30 40 JKEB biogenic Cc1cccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)S2)c1C 59248722 ADAFRUXNJKGRNV-MOSHPQCFSA-N 452.377 5.748 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)c1 59566914 VCDRBVBOWCRIOE-NDENLUEZSA-N 456.398 6.601 30 40 JKEB C/C(Nc1ccc(Cc2ccc(N/C(C)=C3\C(=O)C[C@@H]4[C@H]3C4(C)C)cc2)cc1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 70673878 NJPFRICOUWQZCE-CFEDNXQJSA-N 494.679 7.139 30 40 JKEB biogenic CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4cccc(C)c4)CC3)c(Cl)ccc2s1 72230169 BPYHFFKMFCMWOJ-WGOQTCKBSA-N 456.015 5.418 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C 86050525 ZMRQKNNNZMSHKH-UHFFFAOYSA-N 464.907 12.975 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N/c1cc(C)ccc1C 100505593 KACSGGLJAZEVBE-DIQLGICBSA-N 451.617 5.862 30 40 JKEB O=C1C(Nc2ccc(/N=N/c3ccccc3)cc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21 100822298 ZDYWPYSHCNWLKT-GQJMDGETSA-N 498.589 6.534 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OC 101014910 JUPXVGRFEZPTBU-METDLLNWSA-N 465.637 5.497 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 102488042 MLHCATKMDVZLPA-DFXXOVSGSA-N 490.559 5.591 30 40 JKEB Cc1cc(C)c(/N=C2\S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccccc2)c(C)c1 102620260 OACMRXHPHOWZKA-VVJBIOMHSA-N 469.532 6.978 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1 102711324 VNQUYLDPVBXELP-AYWGPLOBSA-N 471.981 5.141 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(F)cc3)sc2c1 102875535 XJUWHFZECYYGEB-HFEWCJDKSA-N 458.514 5.679 30 40 JKEB CCCCCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104023711 YZZFFUKLYSSWFN-DMAMZFHHSA-N 468.035 5.404 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 214798910 WUPTWYSQFICFPA-VCHYOVAHSA-N 499.213 6.557 30 40 JKEB O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1cc(Cl)ccc1Cl 215724901 BEZXCCPVJZQLOE-OPEKNORGSA-N 450.778 6.523 30 40 JKEB C=CCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)Cc3ccccc3C2)c2ccccc12 225945594 BORUQSCVNFQDJH-UHFFFAOYSA-N 463.533 5.809 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(O)C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3=O 257349479 OKQBGCWEEWTXQS-KHIHNQMBSA-N 470.694 6.420 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(CC)cc3)c(OCC)c2)SC1=S 408578400 YAPPJYOQKBCRBY-JCMHNJIXSA-N 482.627 5.052 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)S2)cc(C)c1Br 408752143 GCOGTMWRMTUQOA-MTJSOVHGSA-N 498.421 6.504 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)S2)cc1 408763777 UUYRQRXOCBAHRN-MYYYXRDXSA-N 472.013 6.797 30 40 JKEB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccc(/C=N/c2ccccc2F)o1 408834094 SYNJPFFOKSRMHE-LQKURTRISA-N 482.964 6.214 30 40 JKEB Cc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(C)c1OCc1ccc(Cl)c(Cl)c1 408848867 WQCMVFXOSUHFJU-FDAWAROLSA-N 475.419 8.361 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2cc3c(cc2Br)OCO3)sc2c1CCCC2 408855047 BZGQXDOKWNUPIL-MRUKODCESA-N 487.375 5.392 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@H]2C)C1=O 408867614 LPMOMVKTZZXFMF-OAAMCGJHSA-N 470.638 7.421 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408914043 XGECLHMZVZKGAA-UHFFFAOYSA-N 462.885 5.479 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408937011 LZHCPTQJFGUIBX-KZIPQDMESA-N 483.011 7.328 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CC)C2=O)c1C 408968323 VJSNQAYAJUQHPQ-NARSBJQYSA-N 459.615 6.289 30 40 JKEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1 409041947 LKRVQTSSNTWCKU-JJUJOOSHSA-N 484.555 5.492 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OC)c1OCc1ccccc1 409063934 ARZLRFQWLVJCCF-UHFFFAOYSA-N 497.635 6.436 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C2=C1CCCC2=O 409074295 LLUIJKHCKGECFJ-UHFFFAOYSA-N 498.000 5.151 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(Cl)cc1 409079514 KPCIQMLGRHYKHJ-SXZIKPQKSA-N 467.934 6.522 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCC(=O)Nc1ccccc1 409096240 CXFPKYYDNFYAQT-IPBVOBEMSA-N 478.858 5.226 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OCC)c1OCc1cccc(F)c1 409119826 TUNKIKSKCKARBH-UHFFFAOYSA-N 483.583 7.936 30 40 JKEB Clc1cccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 409187945 VXKBJTLLXWNCCT-WYMPLXKRSA-N 479.599 7.195 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S1 409231891 LOXVEESASQBVFN-ZVHZXABRSA-N 457.986 6.543 30 40 JKEB CCn1c(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409282304 PLVPPRJUXAUUBW-UHFFFAOYSA-N 474.486 6.248 30 40 JKEB CC(C)(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083807051 WDDHZAOKQYHFEK-UHFFFAOYSA-N 488.206 6.514 30 40 JKEB CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC)c1 1531195516 WWIYSVMAWMHXAP-QFEZKATASA-N 472.383 5.136 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1Sc1ccccc1 1531245036 KLMKEMLVFGXLGT-AKBIMGJMSA-N 492.442 6.706 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 2033377414 XZKODYJGBRLCAU-RBNZTVNZSA-N 472.572 6.183 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccccc2Cl)[C@@H](c2ccc(OC)cc2)O[C@H]1c1cccc(C(=O)O)c1 2037879522 BGDYGVJSFGSLHD-ATJLQDCWSA-N 462.973 7.226 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 1454469 QBFZUYJSSDIWRG-MHZLTWQESA-N 492.531 5.661 30 40 JKEB C=C(C)CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 1830984 POAVYFHYJTVRTN-UHFFFAOYSA-N 456.655 6.579 30 40 JKEB biogenic CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 2188648 YHQUPLBZCVGXMW-QFIPXVFZSA-N 480.992 5.329 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(Cc2ccc(Cl)cc2)c2nc3ccccc3nc12 2381357 FBFGKBOFSUJBTO-UHFFFAOYSA-N 450.970 5.996 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3117347 OWNNAHBCQPYCJJ-WSDLNYQXSA-N 470.235 5.235 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)cc3)nc2c1 3143693 OHYZSGIASXVSHN-LQKURTRISA-N 494.463 7.163 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccccc3)N(N(C)C)C2=O)ccc1OCc1ccccc1 6878687 GUJMQCDJWUXJAK-LTUYXDACSA-N 459.571 5.355 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)c(Cl)c1 8384989 MRAXVKKUEMCRBT-LGADCTONSA-N 476.429 6.286 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccc(Br)cc1 8721793 MLSAQUHORLYQBG-HYARGMPZSA-N 495.398 5.928 30 40 JKEB C=CCc1ccccc1OCCOc1ccc(Cl)cc1/C=C1\SC(=S)N(CC=C)C1=O 8915955 KIEMGGXDEFNYSH-JWGURIENSA-N 472.031 5.914 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 8951420 HNWLLZLWDZVWIY-AMAFCZHPSA-N 474.011 5.517 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 9178017 ADPRHJVYNKZTON-XMMPIXPASA-N 484.577 6.095 30 40 JKEB COC(=O)c1c(/N=C/c2cc(/N=N/c3ccc(C)c(C)c3)ccc2O)sc2c1CC[C@H](C)C2 9934834 GJNWAOYHRRJALR-FCCGJHNASA-N 461.587 7.148 30 40 JKEB CCCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC 10119127 DPHGWPFQCHMLEB-YDZHTSKRSA-N 472.754 5.256 30 40 JKEB CCOCCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1 12312166 QQGNCLGZCMITGX-UHFFFAOYSA-N 484.025 5.064 30 40 JKEB C=CCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(Br)cc3c2C)cc1 12389313 GTRWDXJAXHLIQK-UHFFFAOYSA-N 454.280 5.371 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc3oc4ccccc4c3c2)n2c(nc3ccccc32)N1 12416650 RRXBMUANTRGAHA-NDEPHWFRSA-N 455.517 7.108 30 40 JKEB Cc1ccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2C)cc1 13285782 SHAIRTBIWVRUDE-SMTACHQSSA-N 478.042 7.136 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 13549776 YISQZIUZKFBRJV-MUUNZHRXSA-N 498.623 5.412 30 40 JKEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc(F)cc1 14944106 IRAIJXTYUVMPEQ-YPCDYVTLSA-N 489.568 5.598 30 40 JKEB CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(/C)c4ccc(OC)c(OC)c4)c3c2C1 16713288 VXFABPRHRWMLAD-NXZPZOCRSA-N 452.624 6.086 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 16734897 NUUVAZZAKHYVFF-HHHXNRCGSA-N 498.579 5.184 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 20327219 QSERJCOBHXNJRK-NFQMXDRXSA-N 490.644 5.444 30 40 JKEB CO/N=C1\C[C@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(C(F)(F)F)cc1 33939138 HSWZHAZIUBRFCM-AWMWEOJESA-N 454.536 7.393 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1cccc(C(=O)O)c1 39866629 YMONVOBJXANHSS-PGBYLALNSA-N 463.471 5.177 30 40 JKEB O=[N+]([O-])c1ccc(NN=C(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)c([N+](=O)[O-])c1 48508608 VYZMLTDMAPCUQA-UHFFFAOYSA-N 459.289 6.063 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc(Br)cc3)sc2-c2ccc(OC)cc2)cc1 59464299 JUZOHARLHXHOOD-CVKSISIWSA-N 479.399 7.007 30 40 JKEB C(=N\n1cnnc1)\c1ccc(Sc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)o1 59483290 FGUAGRMMKWDAEO-MWLSYYOVSA-N 477.553 5.229 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 59566884 FLEUOGBYZAWUGM-MFOYZWKCSA-N 476.297 5.759 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@@]13CCCC[C@@H]1[C@H](c1ccccc1)[CH-]C(c1ccccc1)=[N+]23 61880693 ORCOQVONIHTFKF-CEXHNMLKSA-N 467.616 7.057 30 40 JKEB Cc1ccccc1/C=C/C(=O)c1c(N2CCN(C)CC2)nc2ccc(Cl)cc2c1-c1ccccc1 62637615 ORPVWFZUBRONQN-NTCAYCPXSA-N 482.027 6.512 30 40 JKEB C#Cc1cccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2Cc2cc(C)on2)c1 72282622 SXAFCKCNEVUMGM-MCMRFMRISA-N 492.988 5.087 30 40 JKEB C=C1CC[C@H]([C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@]2(C)CC[C@H](C(C)(C)O)C[C@H]12 86022972 OOAOETHJYYAVCC-MTSSLACQSA-N 472.622 5.718 30 40 JKEB biogenic,in-man CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)O)C2=O)cc1OCC 101014691 FQYCPXRJPWZITP-WKSXIXGESA-N 479.664 5.889 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1C 102715992 DEDLTKZBWBOSJO-KQAPWQHSSA-N 498.604 6.165 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102770848 PRYFFHBBNMFPEQ-HUPAGYGUSA-N 499.611 5.016 30 40 JKEB Cc1c(C2=CCCCC2)c2ccccn2c1/C(=N/S(=O)(=O)c1ccc(F)cc1)c1ccccc1 102940182 FWXPKOSDPVFDHG-KDJFERLWSA-N 472.585 6.571 30 40 JKEB COC1=C(OC)C(=O)C(SC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O 104193242 VLFSNJNJZBREKT-FGADALOGSA-N 478.739 7.645 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 105509626 CJFYDSIJIPDIGF-VYDKJLHQSA-N 455.341 5.104 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1 215683770 SLZWITAOESIBNJ-HUUCEWRRSA-N 463.525 5.244 30 40 JKEB C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)s1 222590509 NKZNGWLXKKMGOA-UHFFFAOYSA-N 495.051 5.140 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC3=O 263599825 JIKRXLHICUVFAL-BGYDVOQTSA-N 486.649 5.526 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cccc(Cl)c3C)c2)SC1=S 408577179 RPWUTVJDWCBRSY-UNOMPAQXSA-N 458.992 5.053 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(CC)cc1 408594626 IVJXDCCJPRJHBY-UHFFFAOYSA-N 458.587 5.490 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Br)c3)NC2=O)c(C)n1-c1ccccc1 408741449 MAJRUZOMMUUIGH-UDWIEESQSA-N 452.377 5.748 30 40 JKEB Cc1c(-c2ccc(/C=C3\S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)o2)cccc1[N+](=O)[O-] 408830408 MTAIKYLXHQACTJ-RIOWCJPESA-N 487.581 7.100 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408861027 LEDRHHVPEPMXRS-STKRCPKJSA-N 480.633 7.035 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 408865031 AQVLLSDMLDDTJQ-GRSHGNNSSA-N 463.773 7.107 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1cccc(F)c1 408912724 RSWYPBSWAVRDKD-UHFFFAOYSA-N 467.290 5.638 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S/C1=N\c1cc(C)ccc1C 408914848 YAVSHOVAPVOOON-SNAXUWOJSA-N 497.639 7.378 30 40 JKEB C/N=C1/S/C(=C/c2cc(OC)c(OCc3cccc4ccccc34)cc2Br)C(=O)N1C 408930607 ZJKADULMXVEWTL-RQBQWXQYSA-N 497.414 5.722 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408935748 DOUSWOVYAPVKOV-PAZDFVAHSA-N 472.632 8.514 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408974599 BVDZWLYAXAKIJU-MTDXEUNCSA-N 485.613 6.986 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)c3ccccc32)c1 408992742 BKXBEXNSKCBUDW-YSMPRRRNSA-N 451.595 6.506 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 409041919 KXYWHAYSRRBMFP-LICLKQGHSA-N 480.742 5.490 30 40 JKEB N#Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409046525 RKXHJAQLKYOOAQ-JBQSXSRFSA-N 488.190 6.158 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccn3-c3ccc(Br)cc3)c2C#N)C1 409080147 LZNYKSPEMZBADH-ZXSUQFSISA-N 466.448 7.075 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)nc1 409102483 AHONLNAYAIHEKX-AMVVHIIESA-N 455.867 6.932 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 409216367 KLCILAQYKNVXPK-WYMPLXKRSA-N 469.953 6.456 30 40 JKEB CCN1C(=O)/C(=C\c2cccn2-c2cccc(C(F)(F)F)c2)S/C1=N/c1ccc(F)cc1 409241482 XUUYIXFMJRLQEJ-CHHVRMKKSA-N 459.468 6.259 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C)c3C)c2C)S/C1=N/c1ccc(OC)cc1 409243808 UPSZTNXBIVDDBZ-VFHZPEHISA-N 459.615 6.343 30 40 JKEB Cc1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1Cl 409289067 DOGNJRAWMRKXBU-UHFFFAOYSA-N 456.727 5.571 30 40 JKEB CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC 409301342 CARZUVTUOUIFJA-UHFFFAOYSA-N 473.916 5.753 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1cccc(Br)c1 409308986 ZWFDNCWUUJWEKN-UHFFFAOYSA-N 475.390 5.880 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccn2)c1C 409316292 YISGVXZEKOPYHA-UHFFFAOYSA-N 478.394 5.186 30 40 JKEB O=C(c1ccc(Br)cc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575242916 CDRVYZNGWTUSNQ-UHFFFAOYSA-N 471.035 6.119 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC 1531296766 TYCDJOWLLBFDSA-DHRITJCHSA-N 492.801 5.445 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 1414772 LVJUGPAKAAXMAS-XMMPIXPASA-N 474.919 5.781 30 40 JKEB C=CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 2076142 PRBZDBWAQYCMQB-LJQANCHMSA-N 456.325 5.300 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 2355276 VDDMJSYVXNXNGA-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 3656485 DDIKEZSUMFQMDG-AREMUKBSSA-N 485.511 5.293 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 8435414 KWPZJHDJDNNJCS-UHFFFAOYSA-N 466.522 5.926 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccccc2Cl)NCCc2c[nH]c3ccc(Cl)cc23)n1 8758792 OBHALSLOYPAYBP-UHFFFAOYSA-N 496.402 5.714 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCc1cccc(C#N)c1 8811931 ZXTJBIJWQGCUFL-CCVNUDIWSA-N 454.357 5.966 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1OCC 9232827 XIRXOAQMXSVRNQ-VCHYOVAHSA-N 484.401 6.502 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9270371 RRWPYGGXERCUTL-HSZRJFAPSA-N 472.541 6.144 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 9272095 NGNWWKNVNQPZSH-QFIPXVFZSA-N 456.523 5.396 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCOC)cc1 9272672 DIPOGDLFCOBAJA-HHHXNRCGSA-N 485.580 5.361 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)cc2Cl)cc1 9296296 OETVUDVXLRVGDN-ZMOGYAJESA-N 465.922 5.630 30 40 JKEB C/C(=N\OCC(=O)N(Cc1ccccc1O)c1ccc(Br)cc1)c1ccccc1 9439147 PCFRSNVKZARWQU-KOEQRZSOSA-N 453.336 5.129 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)c1 9633604 YZCRVLVEOIESHT-UHFFFAOYSA-N 496.640 5.602 30 40 JKEB C=CCN(C(=O)/C=C/c1nc2ccccc2s1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12691508 AOTQBQJAMHLRBE-OUKQBFOZSA-N 481.624 5.056 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)oc(-c2ccccc2)c1-c1ccccc1 14408509 QUXLQKBNTDRKLG-UXHLAJHPSA-N 459.461 7.404 30 40 JKEB Cc1c(/N=C/c2c(O)c(Br)cc3oc4c(c23)CCCC4)c(=O)n(-c2ccccc2)n1C 16249078 HOUQDUCQHGPKKR-LGJNPRDNSA-N 480.362 5.328 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 16737305 ARLPLXHQEYZCEF-RUZDIDTESA-N 468.509 5.210 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Cl)c2Cl)cc1OC 18198048 UPCKKDMSZJJUHV-XMHCIUCPSA-N 471.344 5.018 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19805404 ZLRWBVRNJWNASS-ZBLYBZFDSA-N 486.568 5.832 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 19904425 LTWMKKCICLIPAO-QYBDOPJKSA-N 481.614 5.470 30 40 JKEB CCCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)cc1OC 32114994 ZQOSCCMPTYEMAH-OGLMXYFKSA-N 450.966 6.524 30 40 JKEB N#C[C@@H](C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1nc(-c2ccccc2)cs1 32777093 OIRQRSCLMUNSJW-IBGZPJMESA-N 457.584 5.237 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1Cl 102505613 AQQOUXKCHSCMDH-WOOAAIBNSA-N 472.925 5.187 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 102667038 UTHNNXRLJCRVLR-LDQGIYSBSA-N 487.364 5.400 30 40 JKEB C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 105364103 IDKGHWGKWDZODC-SDXGBWROSA-N 451.695 8.929 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)[C@@H]1C[C@@H]31 250540170 VATVEZPWZBEEGG-BTBAPIKQSA-N 490.390 5.383 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1O[C@H](C)CC 408595622 XNJFXUBVLVOECB-LVCXCXRVSA-N 451.317 5.484 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(C)cc1 408779402 WFMYVKMCNXTBOI-YZSQISJMSA-N 480.564 5.586 30 40 JKEB C=CCc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(OCC)c1O 408803741 SYMAFLJXJOFDSV-BUWMOKOSSA-N 477.650 6.573 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)OCC)CCCC4)c2C)SC1=S 408809711 IQHVQCDIANXFQF-UYRXBGFRSA-N 486.684 5.598 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccc(C)cc1 408914270 UHVDTANHKJLYQG-FWNAHKATSA-N 485.436 7.964 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N\Nc3ccc(C(F)(F)F)cc3)cc2Cl)cc1 408932379 WLJHUEXKJFDOSW-BCHBDCPOSA-N 484.261 6.945 30 40 JKEB C1=C[C@@H]2c3ccccc3N[C@@H](c3ccc(/N=C/c4ccccc4OCc4ccccc4)cc3)[C@@H]2C1 408938100 KJOFDDWMYBEJDP-PMLDZPOISA-N 456.589 7.843 30 40 JKEB O=C(Oc1cccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)c1)c1ccccc1F 408948655 DAHOHGQKIRQFMT-LGJNPRDNSA-N 451.910 6.268 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1 408954199 RTYHIBWTRQQZEO-SIFMURAYSA-N 455.539 5.883 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccccc1 408955653 YASFFGQBVKSXGV-IUUVDYQKSA-N 470.186 5.819 30 40 JKEB O=C1CCCC2=C1C(c1cc(Br)c(O)c(Br)c1)C1=C(CCCC1=O)O2 409033799 LWQQYMVFAQAEQV-UHFFFAOYSA-N 468.141 5.045 30 40 JKEB CCCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 409061465 XLSPTUUXAQAACJ-BVGVAWRYSA-N 460.555 5.951 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409065140 HTDGOJIDFGZAIL-JVWAILMASA-N 460.486 5.750 30 40 JKEB CCOC(=O)COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OCC 409077869 APVGGBFWJXFTJF-UEYIPHHSSA-N 468.619 5.862 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cc(Cl)ccc3O)c2C(=O)NCc2ccco2)C1 409080141 LNTMVKZFFGVZNJ-VXBIXPQQSA-N 471.022 6.532 30 40 JKEB COc1cccc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)c1OCc1ccc([N+](=O)[O-])cc1 409080560 FGDNMLQTQYHYIP-OEAKJJBVSA-N 489.553 5.691 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)c2ccccc21 409117584 PHVYNCFCKNIFLT-HAHDFKILSA-N 473.370 6.197 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)cc1 409130677 XGSHBYFNPGYQKK-MXAYSNPKSA-N 467.525 5.937 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1 409200620 IYLIAYCQZBEFIQ-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3ccc(C)c(Cl)c3)cc2Br)cc1 409215348 ZKPPAYYAXVDGDS-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409220144 YPRDUJUKOVDNLQ-DHRITJCHSA-N 498.333 5.442 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409228694 CQOVECCYKILNNY-HYARGMPZSA-N 476.941 5.180 30 40 JKEB N#Cc1ccc(-c2ccc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)o2)cc1 409287620 XGTJFNOMGAMBHK-UHFFFAOYSA-N 490.906 6.477 30 40 JKEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(C)cc1 409289552 GXYNULPXVHYMEG-UHFFFAOYSA-N 492.373 5.246 30 40 JKEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409359280 IFTOCNFBAMZNLT-UHFFFAOYSA-N 489.464 5.391 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N/c3ccc(Oc4ccccc4C)cc3)c2)cc1C 409381881 KHAFJVKZBIDXNE-ZCTHSVRISA-N 464.565 7.172 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccccc1Br 409401605 BMIZBNLOHDFHFR-UHFFFAOYSA-N 497.396 6.116 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)CC 1531337110 LAASGIMRXFOTGX-KIQCMGJBSA-N 487.354 5.079 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc(OCc2ccccc2Cl)c1 1531384108 VEIWUTLUFIODGG-UXHLAJHPSA-N 465.940 6.178 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)cc1 1413507 GDZFYWMSAKINEC-MUUNZHRXSA-N 494.591 6.121 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)C[C@H](C(C)C)OC3 2228595 LZNPPUJSYAUONN-OAQYLSRUSA-N 470.704 6.915 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCC3)=NC2=O)cc1 2262549 QXHHUHVAYBGUIH-HKOYGPOVSA-N 470.598 5.560 30 40 JKEB Cc1ccc(N2C(=O)[C@](NC(=O)c3ccccc3C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2343431 FXXAAQCYVDSJBE-VWLOTQADSA-N 470.491 5.024 30 40 JKEB CCCCCCCn1c(/N=C/c2c(O)ccc3cc(Br)ccc23)nc2ccccc21 3173906 BOANZMCHWBCNPE-WPWMEQJKSA-N 464.407 7.379 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2ccc(C)cc2)cc1 4063718 OGJFQEAACPKHMM-SMTACHQSSA-N 478.042 7.136 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc4ccccc34)N(c3ccc(O)cc3)C2=O)Sc2ccccc21 4109167 WWSAIHXAMTZFLW-GZCDXWOBSA-N 481.602 6.724 30 40 JKEB N#Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)sc2c1CCCCC2 6146945 RAMOGGGAXSYWIP-UHFFFAOYSA-N 487.553 5.220 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1 6147980 DWXIAKUQWVMALR-OAQYLSRUSA-N 494.016 5.337 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1 8426099 DLRBKQUNOJIWAF-BOPFTXTBSA-N 497.399 5.961 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccccc2OCc2cccc(F)c2)C1=O 8438453 FWONCGPYXGKSJH-JLPGSUDCSA-N 489.568 6.257 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8973535 OVGWBFWMGANURK-JOCHJYFZSA-N 474.607 6.573 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc2ccccc12 9851207 XLEGJAAPPOYKEW-GUMONVLZSA-N 451.551 6.005 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(OCC)cc1 13306321 UMTZNUWBLKJPLE-QDJRPKQISA-N 469.632 5.868 30 40 JKEB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 14117405 JTCHJTMFLVKTSW-UHFFFAOYSA-N 481.647 5.037 30 40 JKEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1ccc(OC(C)=O)c(OC)c1)c1c(ccc3ccccc13)N2 14945097 BMDZSXLQSKWJJJ-IGKIAQTJSA-N 499.563 5.373 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 15011726 FATKCZVTVARWTH-UDWIEESQSA-N 462.443 5.187 30 40 JKEB COc1ccc(/C=N\c2ccc(-c3nc4cc(/N=C\c5ccc(OC)c(O)c5)ccc4o3)cc2)cc1O 16227102 OWFYHZGIBWYDIU-SXPCWOMBSA-N 493.519 6.424 30 40 JKEB COc1ccc(CCNC(=O)c2ccccc2/N=C\c2cc(Cl)cc(Cl)c2O)cc1OC 17025263 DNPRWWLTQVSJRB-MUXKCCDJSA-N 473.356 5.439 30 40 JKEB Brc1ccc(/C(CSc2nnnn2-c2ccccc2)=N/Nc2ccccc2)cc1 18194108 RUFMFHARWJBLDC-HIXSDJFHSA-N 465.380 5.033 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc([N+](=O)[O-])c1O 18196109 JBTYQUINQAUSJN-QHCPKHFHSA-N 488.544 5.312 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)c([N+](=O)[O-])c1 21966419 NWWPFNHCNHGJSW-WSDLNYQXSA-N 471.267 5.291 30 40 JKEB C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1-c1ccc(OC)cc1 23639856 IEPVYQZKBNFCAI-UHFFFAOYSA-N 480.615 5.573 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S 26675854 FTFZXRBKYNMDEC-MOSHPQCFSA-N 492.018 5.202 30 40 JKEB Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c(C)c1 30823052 CJWKGTSOTKFNTC-VWLOTQADSA-N 464.612 5.734 30 40 JKEB COc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1OC 32984228 GFJXQELPNPMKMO-UHFFFAOYSA-N 455.919 5.007 30 40 JKEB CCOc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c(C(=O)Nc3ccc(C)c(C)c3)cnn21 44859315 VJUHSRZAXRRICG-VWLOTQADSA-N 456.546 5.173 30 40 JKEB C=CCOc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1 59435459 LJRKZKSQZJEKLD-GMDQVSJLSA-N 459.977 5.672 30 40 JKEB CCOC(=O)/C(=N\Nc1ccccc1Cl)Sc1nc2ccccc2c(=O)n1-c1ccccc1 59478003 ARMNSIPNSOMHFU-SGWCAAJKSA-N 478.961 5.120 30 40 JKEB FC1(F)OC(F)(F)c2c(Br)c3c(c(Br)c21)C(F)(F)OC3(F)F 68590993 NEONEXNCIMCJRM-UHFFFAOYSA-N 463.900 5.469 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1C(F)(F)F 95686753 MNLUREAQEOGYCM-UHFFFAOYSA-N 495.301 5.541 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)[C@@H](C)CC)C2=O)cc1OC 101014569 YIQKWHZBHCVCQF-UQCHGDGCSA-N 493.691 6.135 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc(Br)cc2)cc1 101069778 XXOVQKBRZKGORG-JBCNATCCSA-N 492.325 5.082 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 102879857 GSQRSFCZXKZBKG-DHJMZRGKSA-N 496.632 6.971 30 40 JKEB CCC[C@H]1[C@@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@@]1(O)C#Cc1ccccc1 106587198 BKJQDSATKUPWJM-ZXYZSCNASA-N 455.598 5.679 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 107904611 YQIAELABKFSVAW-ZDUSSCGKSA-N 481.836 6.208 30 40 JKEB CCCC[Sn](Cl)(CCCC)SC(C#N)=NN=Cc1ccc(N(C)C)cc1 263601942 LRJMVJZRGKHAKB-UHFFFAOYSA-L 499.700 6.023 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OC(C)C 408533589 ZHANWRYYXJRKSP-WQRHYEAKSA-N 495.826 6.180 30 40 JKEB Oc1ccc(/N=N/c2ccccc2Cl)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1 408725466 PJZNKTCMMDTJCE-HTJVSNRESA-N 491.987 5.292 30 40 JKEB COc1cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(Br)cc1O 408729595 HEYJZNYBIKSZQH-FZZGJVLGSA-N 461.131 5.185 30 40 JKEB COc1cc([C@H]2N=C(SC)N(c3ccccc3)C(C)=C2C(C)=O)ccc1OCc1ccccc1 408729886 DVIYGJKZNDYSPC-HHHXNRCGSA-N 472.610 6.418 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3cc([N+](=O)[O-])ccc3O)c2C)ccc1I 408782330 HMENQEQBBGRQJQ-SSDVNMTOSA-N 475.286 5.372 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 408794316 IABLYDKZUNXXNQ-FQEVSTJZSA-N 466.320 5.995 30 40 JKEB C#CCOc1c(Br)cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC 408827874 VFNDKYSDMNJHPO-AREMUKBSSA-N 488.381 6.296 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccccc1 408873687 UVEABMLWBICJTH-AKUJDSBISA-N 482.649 7.448 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1cc(C)cc(C)c1 408896340 KNJBOAWMEZVZAE-UHFFFAOYSA-N 492.999 6.672 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C)cc1 408914105 SUYKHUKRNFMSIP-ZCKCMXHASA-N 470.638 7.285 30 40 JKEB CCOc1c(Cl)cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OC 408916818 ZILSJFLTRNHFIT-DICXZTSXSA-N 469.006 6.691 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OCC 408961840 OLKBRLTYDQOFBW-MHWRWJLKSA-N 471.793 6.336 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O 409080130 LMFIMAAQTJNCDK-QDTIIGTASA-N 459.468 6.233 30 40 JKEB Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1 409092777 WOWQNSLTNFOEHG-ZNUIVASASA-N 465.062 7.864 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O 409103716 FFKKQXTYUJDHFU-LDADJPATSA-N 477.323 5.093 30 40 JKEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1ccc(Cl)cc1 409107018 OGUFYTTUTQXPHH-VULFUBBASA-N 452.898 5.405 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(C)C)c3ccccc23)C1=O 409139901 PDPLGGZKGGLCIQ-UCQKPKSFSA-N 476.598 5.850 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/Nc5ccccc5)(c5ccccc54)[C@H]3C2=O)cc1 409177082 CKTONNIZHHXOJU-NIQQQIHVSA-N 483.571 5.644 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1cccc(Cl)c1 409210334 KDQDAASUSSKSLB-VULFUBBASA-N 458.783 7.139 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Br)cc1 409213282 UCEANOHLRMBVGL-RDRPBHBLSA-N 472.382 7.879 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409230290 BTLOVBOLNQUZEN-JMCHZZBBSA-N 474.582 5.907 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409280806 MDRJESRWDSODBE-SFHVURJKSA-N 467.525 5.878 30 40 JKEB C#CCOc1cccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1 409283958 SMPDWYHEIFBURW-UHFFFAOYSA-N 465.553 5.398 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cc2cc(Cl)ccc2o1 409360468 QINQYNQYNYHCGE-UHFFFAOYSA-N 468.966 5.579 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409361725 POXXKXNZQAAJRE-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc(Br)c1OC 409380365 LQJNPABUNZNURS-LGJNPRDNSA-N 481.302 6.592 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 2072109 USHMNOSHGLLTAT-CRICUBBOSA-N 467.587 5.080 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C#N)C1 2084457 DOLBLGQYOOPDTG-QGZVFWFLSA-N 456.611 7.037 30 40 JKEB O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@@H]1c1cc(Br)cc2c1OCOC2 2345450 MIXDYKIYNVFIAV-RPWUZVMVSA-N 467.315 5.217 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2sc(C)c(C)c2c1=O 2384321 CFTHNVJPKLEGMM-UHFFFAOYSA-N 478.437 5.063 30 40 JKEB CCCCCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)cc2)C2=C1CC(C)(C)CC2=O 2595871 KHOGKOIRGZLNPN-UHFFFAOYSA-N 491.716 7.741 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)c2C#N)C1 2753210 NGRNEWDTSGEMOM-CYBMUJFWSA-N 464.015 6.927 30 40 JKEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(S[C@@H](C)C(=O)Nc2ccccc2C)c1C#N 6246182 AQSOFUOBJSKJPE-NRFANRHFSA-N 493.632 7.032 30 40 JKEB N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc(Cl)cc1 8382588 PUMCLZKHIVWWEQ-UHFFFAOYSA-N 458.945 7.055 30 40 JKEB COc1ccc(C(=O)CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)-c2ccccc2C3=O)cc1 8411764 QALRFYAJTLMUTI-UHFFFAOYSA-N 492.556 5.824 30 40 JKEB CCc1ccccc1NC(=O)CSc1nc(-c2ccc(F)cc2)cc(-c2ccc(C)cc2)c1C#N 8441527 QSZMTZUPGPKVQU-UHFFFAOYSA-N 481.596 7.028 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 8827743 MAYJQQZNAHDQAC-HXUWFJFHSA-N 464.543 5.842 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 8892357 LZPVIBGDYCQTBH-FQEVSTJZSA-N 486.724 6.025 30 40 JKEB CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 8951416 VLBYFCRUNOPIOJ-XNQWGTPPSA-N 478.043 5.102 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(OC(F)F)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 9129862 MRYVXYPGOUGKAJ-FQEVSTJZSA-N 465.496 5.453 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 9174672 LAIIPZGWYCPXSI-MHZLTWQESA-N 484.596 5.104 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(C3=C(O)CC(C)(C)CC3=O)c2-c2ccccc2)c(N)c1 9192719 YRCTURDKBLADHB-UHFFFAOYSA-N 462.593 7.360 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1cccc(C#N)c1 9197387 FAHOQHOTYZHMFL-CCVNUDIWSA-N 454.357 5.966 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(CC)cc2)nc1C 9556636 WBXJKRWYSCJHTA-NRFANRHFSA-N 486.549 5.213 30 40 JKEB C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1[C@H]1COc2ccccc2O1 9884641 ZSMWGVCGSSPJGQ-XMMPIXPASA-N 484.581 5.521 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cccc(F)c3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1Cl 9907621 DJMPNYPCKNEWAY-UVPDUMAMSA-N 499.051 7.703 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)c1C 12779348 SQRRXRRYSNSMKD-UHFFFAOYSA-N 497.624 5.230 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nnc(CC(C)C)s2)ccc1Cl 13120809 ZSINVOMILFPQKA-UHFFFAOYSA-N 491.038 5.024 30 40 JKEB Cc1noc2c1[C@H](c1cccc(Br)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 13551743 KYHPNKZXQOFJLB-BTYIYWSLSA-N 451.320 5.409 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(O)c3)sc2c1 13571637 URKMVRUXXHWNGU-JOCHJYFZSA-N 474.513 5.486 30 40 JKEB CN(Cc1ccccc1)Cc1c(O)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 13655639 YOXMYJOPWISPTR-KSEXSDGBSA-N 463.917 5.160 30 40 JKEB COc1ccc(Nc2sc3c(-c4ccccc4)c(C#N)c(N)nc3c2C(=O)Oc2ccccc2)cc1 16217176 ADJCDIAHMVWZFG-UHFFFAOYSA-N 492.560 6.389 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 24080752 LKCWOYRRHLAPGE-AREMUKBSSA-N 478.633 5.437 30 40 JKEB Cc1cccc(C(=O)N[C@H](Oc2ccc(/C=N/Nc3ccccc3)cc2)C(Cl)(Cl)Cl)c1 26967190 GKTDJTYJWFFCGC-TVYAFPLLSA-N 476.791 5.946 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2cc(OC)ccc21 28182573 MTZDFDKBKGOBAO-RAWMCFOBSA-N 494.374 7.172 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3ccc(OC)cc3)c(OC)c2)SC1=S 41078008 VGVKFJMDVYWGHM-ZHZULCJRSA-N 492.018 5.202 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)C(=O)Nc1nccs1 100097248 KPGBTDBBCXCXJM-MOSLJXCSSA-N 475.020 5.982 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C1=N/c1ccccc1 100289998 JUBUJJXWZYFQCD-JDQSIPCVSA-N 451.979 5.771 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)C(=O)N=C2S1 100656483 IEYPTNVDGMSJAR-OCTOJFLBSA-N 487.050 7.064 30 40 JKEB COc1ccc(CCN2C(=O)/C(=C/c3ccc(Cl)cc3)S/C2=N/c2ccc3c(c2)CCC3)cc1 102924441 JCUMNDTZHJBOMO-PSRSWHCHSA-N 489.040 6.684 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccc(F)cc1 408588591 BYQNQFLKJMWEQF-LGJNPRDNSA-N 458.873 5.916 30 40 JKEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1Cl 408894436 IAZIIMHMNNWEBE-DHRITJCHSA-N 479.385 5.202 30 40 JKEB CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C(=O)N1CC 408928512 CDBOFFHWAYVPSE-MNEJGJRCSA-N 477.605 6.124 30 40 JKEB CC/N=C1/S/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C(=O)N1CC 408929772 NWQQWCNKURDXEY-NHVGOCBKSA-N 493.398 5.488 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c1C 408966161 KEKZWJMABPGJPI-QRVIBDJDSA-N 450.007 6.510 30 40 JKEB CC(C)(C)[C@@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)CCCc1ccccc1 409002484 NTPBREXAJMAEGG-KRWDZBQOSA-N 456.402 5.165 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccccc1Cl 409021687 TXIAOXPRDSHEHB-HYARGMPZSA-N 472.006 6.491 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)c(C)n1C 409087654 CWEKWQRJBTUSHJ-AMUFHYMTSA-N 482.093 7.511 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3cccc(OCc4cccc5ccccc45)c3)n2)cc1 409178211 LDNJJUACMOEMJY-MUFRIFMGSA-N 469.997 7.642 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12 409208114 AZUDQXOHCCYFRT-JVWAILMASA-N 494.019 7.388 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OC(C)C 409218633 WOTJJQDBAKJBDV-SOPDTMHMSA-N 455.418 5.334 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1OC 409279621 HYOVQSDYYLSJQU-SFHVURJKSA-N 497.551 5.886 30 40 JKEB COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1O 409279682 HVEBXRLDQRMDOP-UHFFFAOYSA-N 457.530 5.100 30 40 JKEB Cn1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409288862 CHTJXBJBNAJECS-UHFFFAOYSA-N 452.901 5.837 30 40 JKEB N#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409291687 BLMCNEPVOSCMCA-UHFFFAOYSA-N 489.318 5.901 30 40 JKEB COc1ccc2ccccc2c1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409308098 WEGZDDHUXIASNU-UHFFFAOYSA-N 473.454 6.126 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)S2)c1 409377082 GEEDTUCPXBFNKV-MYYYXRDXSA-N 485.609 5.829 30 40 JKEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c(OC)c1 524730318 FJEFVRJRWIFXLZ-HRGKPLJHSA-N 495.487 5.015 30 40 JKEB biogenic C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccccc2)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 585266419 ARXHXHXGSZMABJ-SZUBIPLGSA-N 480.963 7.121 30 40 JKEB C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 2061000802 KPKYWYZPIVAHKU-DDEIBXOCSA-N 482.705 6.745 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 1464101 GDSOAUKDQRTUJY-AREMUKBSSA-N 478.504 5.665 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 1756185 ARNNEYYVZXLIDH-UVHMKAGCSA-N 477.745 7.520 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC 2072150 UFHCLTGHIDSXLO-UZTOHYMASA-N 491.584 5.027 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 2735790 FQMNALNNYUUORX-DEOSSOPVSA-N 489.996 5.959 30 40 JKEB Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc(Br)cc(Cl)c4O)c3)oc2c1 3068840 SWDAXMYLFJSWAS-OPEKNORGSA-N 455.739 6.984 30 40 JKEB Cc1ccccc1NC1=C(C(=O)c2cccs2)[C@@H](c2ccccc2)N(c2ccccc2)C1=O 3624757 JCNNPDLXLCBLCT-AREMUKBSSA-N 450.563 6.394 30 40 JKEB O=C(Oc1cccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1)c1ccc(Cl)cc1 3641148 KDMIVAKTPSDNMJ-NDEPHWFRSA-N 495.987 7.426 30 40 JKEB CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12 4706999 ALMMLSQBERCMRB-UHFFFAOYSA-O 478.704 7.539 30 40 JKEB C[C@H](NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C12CC3CC(CC(C3)C1)C2 6177230 AOSQKJFJGWPJHN-BTVKBFDZSA-N 499.602 6.452 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820795 VUKJBVLKTNSTRP-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8821016 AMHDAZMNUOSVMP-GIJQJNRQSA-N 484.191 7.452 30 40 JKEB Cc1csc([C@H](C#N)C(=O)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1 9766132 NOQVRSOAXWYJEO-QGZVFWFLSA-N 456.608 5.104 30 40 JKEB Cc1ccc(C(=O)Oc2ccc([C@@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)cc1 10059707 YLVGXNSYWBDKEP-LJAQVGFWSA-N 475.569 7.081 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4c(Cl)cc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 11614368 SOEVTSZJMYGCBD-FQEVSTJZSA-N 483.307 5.711 30 40 JKEB Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1-c1nc2ccccc2o1 12285366 RZUGGFSMBONLLB-BHGWPJFGSA-N 486.163 6.784 30 40 JKEB COc1ccccc1-n1c(N/N=C/c2ccncc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 12437046 SPGJWENIEFUJJO-UZWMFBFFSA-N 491.595 5.507 30 40 JKEB N#Cc1ccc(NC(=S)NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1 12623436 USNSQXAUDSZIOT-UHFFFAOYSA-N 487.382 5.663 30 40 JKEB N#Cc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)cc1 12778075 AGEJSCQDPZETDW-IBGZPJMESA-N 468.376 5.270 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2C)cc1 12861932 HTEIYFKMEDUWRM-PMERELPUSA-N 495.623 6.259 30 40 JKEB C[C@@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccc(C#N)cc1 12909569 UCIONBXMYQXQIF-SNVBAGLBSA-N 467.428 5.961 30 40 JKEB COc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2c2ccccc2)cc1 13573898 SAEVEAGLEILILY-RMLRFSFXSA-N 483.553 5.046 30 40 JKEB Cc1cc(C)cc(NC(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)c1 13653879 SSVPDQXLYLMVPO-UHFFFAOYSA-N 475.517 5.612 30 40 JKEB CCc1ccccc1NC(=O)c1c(/N=C/c2ccc(F)cc2)sc2c1CC[C@H](C(C)(C)C)C2 15946496 OZERWHILRFRAJZ-SOTNGODCSA-N 462.634 7.604 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1c(F)cccc1Cl 18322852 CEXXYICJEKMXLY-NDEPHWFRSA-N 488.990 6.865 30 40 JKEB CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1 19820355 SQJSTSDQVJCJNX-UHFFFAOYSA-N 457.647 5.357 30 40 JKEB O=S(=O)(/N=C(/Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1)c1ccc(Cl)cc1 26787053 VTKMVXIMDONYBZ-UHFFFAOYSA-N 455.750 5.600 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccccc1C#N 32136072 MKEAMIWARMRKEL-MXAYSNPKSA-N 481.306 5.263 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)cc1[N+](=O)[O-] 58826494 RVHXCROEXDIOGF-MBTHVWNTSA-N 489.553 6.377 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1c(C)cccc1CC 59176527 GGVAHIKYFNHNJJ-UHFFFAOYSA-N 450.608 5.262 30 40 JKEB CN(C)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1Br 83310211 VHDKCEYDZJBKSE-BIFPGVLTSA-N 484.463 6.452 30 40 JKEB CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2cc(Br)ccc2O)C(=O)C1 100003700 XWVVLNASOXHMDH-LJQANCHMSA-N 463.368 5.014 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1ccc(C(=O)O)cc1 100215793 PQMKPUQAJRWNJM-ZQQCWGMFSA-N 462.502 5.337 30 40 JKEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(C)c(C)c2)cc1 100225004 YTDGEKWDEZBMFO-UHFFFAOYSA-N 497.643 5.472 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O 101650250 XZVISKJFKMGMRX-TZBHCYISSA-N 456.782 5.545 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 102524809 OOXJYNXIKUMOTE-JBCNATCCSA-N 490.512 5.079 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 223604890 RKWLZPVQZZSTRV-SWMXOHEJSA-N 491.701 6.746 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260569649 RKWLZPVQZZSTRV-FBLNIWDISA-N 491.701 6.746 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1ccc2ccccc2c1 408790050 MTSOXFIYICEPKF-PDSYLDJCSA-N 481.577 6.179 30 40 JKEB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S1 408804364 DYEQKEHIHRLQKG-UHFFFAOYSA-N 479.585 5.641 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\C4CCCCC4)c3C)sc3c2CCCC3)cc1 408857609 OTBXFPMIRUVQTB-YKQZZPSBSA-N 473.686 7.347 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1O 408884253 XKYHUIBRSBJBBD-VQZFLOQNSA-N 456.995 6.237 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OC(=O)c1ccccc1 408895467 KRBDNYOLLWBDTB-STZFKDTASA-N 464.930 5.459 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC)S/C1=N/c1ccccc1 408929259 SUWZQOGXVPKJJU-PRMAFZJDSA-N 475.408 5.488 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1cccc(F)c1 408982153 GHXQQRUCULDLCT-UQQQWYQISA-N 484.527 5.362 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccccn4)o3)S2)cc([N+](=O)[O-])c1C 408991173 NCTWNAPCMHKHJO-BOPFTXTBSA-N 452.517 5.242 30 40 JKEB C=CCOc1c(CC=C)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC 409068823 IVTFNMNIKLFQQO-UHFFFAOYSA-N 489.656 6.352 30 40 JKEB Cc1ccc(COc2cccc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)c2)cc1 409072252 JLWOJWJIXHABNZ-UHFFFAOYSA-N 485.580 5.462 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)cc1 409215770 ASNQRYHBYLLCEH-AFUMVMLFSA-N 454.320 5.876 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)S/C1=N/c1ccc(F)cc1 409242069 QBQJIJBHJQKMHU-GKOYHKHUSA-N 453.970 6.511 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(F)c1 409277382 BRROONGJSRTFQW-UHFFFAOYSA-N 494.364 5.883 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccn1-c1ccccc1 409291833 RGDIQKWKYIGQOD-UHFFFAOYSA-N 458.443 5.755 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)OC)o1 409318541 WMFHLRCERIVWGL-UHFFFAOYSA-N 494.345 5.040 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 1431255 XOGYEUKTOJXAED-RUZDIDTESA-N 467.606 5.574 30 40 JKEB Cc1sc2nc(SCC(=O)Nc3sc(Cc4ccccc4)c(C)c3C#N)n(C)c(=O)c2c1C 1802995 NIOJHZUPKPRLBJ-UHFFFAOYSA-N 494.667 5.175 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)c1O 1881330 VLAORLSIPCSAQO-WYMPLXKRSA-N 453.361 6.499 30 40 JKEB C=CCOc1cccc([C@@H]2Oc3nc(SCCCC)nnc3-c3ccccc3N2C(C)=O)c1 2095022 IXLVCHDGGVVABH-DEOSSOPVSA-N 462.575 5.440 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccc1OC 2447011 XCXSIBMTWYAWLH-UHFFFAOYSA-N 482.915 5.543 30 40 JKEB CCN(C(=O)c1ccc(NC(=O)c2ccc(/N=C/c3cccc4ccccc34)cc2)cc1)c1ccccc1 3143221 WDJAWJDCNOHKNE-PPFNPFNJSA-N 497.598 7.509 30 40 JKEB CCc1c(O[S@@](C)=O)ccc(C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)c1OC 4107575 ZQQHIMHBIXFDBC-FLASPHMUSA-N 465.527 5.144 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)S/C1=N\c1ccc(C(=O)O)cc1 4460931 XKBHJGJUASSFGU-BEJYLZJOSA-N 483.549 5.459 30 40 JKEB N#Cc1c(NC(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2 6073460 SBVQYERBMBZJSJ-UHFFFAOYSA-N 452.605 5.058 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Oc3c(C)cccc3C)n2)cc1 6090109 UVNLAPKIKDTTCR-UHFFFAOYSA-N 494.616 7.001 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2C#N)cc1C 6280387 NYFWOHORPVAWDQ-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB CCCCCCCCCCCCSCC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 8383720 GNCWKXJHRXTPDL-UHFFFAOYSA-N 495.556 9.409 30 40 JKEB Clc1ccccc1CN/N=C/c1ccccc1OCc1ccc(I)cc1 8811753 WVFGHOMQYZDYRY-AFUMVMLFSA-N 476.745 5.647 30 40 JKEB COC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C#N)c1C 8832415 MQZKGYXAMGBJKN-VMPITWQZSA-N 461.326 5.934 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CC1CCCCC1)C(=O)[C@]2(NC(=O)CCC1CCCCC1)C(F)(F)F 9192490 PYMBDUKUXWAWLN-SANMLTNESA-N 496.614 5.830 30 40 JKEB COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 9264406 YPKHCSOWYPCLQL-KWMCUTETSA-N 495.535 6.487 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2cccc(F)c2)cc1 9273065 QSENQZLEFIHMDS-PBBNMVCDSA-N 482.555 6.145 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 9350765 MELFKUOWWCRIKU-WXTAPIANSA-N 468.553 5.307 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F 9460905 YUYQEJIBAGXWNO-SANMLTNESA-N 489.543 5.328 30 40 JKEB Cc1ccc(-n2c(C)cc(C(=O)/C(=C(/S)Nc3ccc(F)c(Cl)c3)[n+]3ccccc3)c2C)cc1 9540663 JCMGPEQFOXHVJP-UHFFFAOYSA-O 493.027 6.533 30 40 JKEB Cc1cc(/C=N/NCc2ccc(Cl)cc2)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 10118906 KHCFPTDNHKMZAE-STBIYBPSSA-N 458.949 6.446 30 40 JKEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccc(F)cc2)cc1 12628465 LPFMMAVBNQLAOC-DCBAJMHUSA-N 497.979 5.648 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccoc1C 12777651 WMGQGKVGVIUCPS-GOSISDBHSA-N 458.587 5.669 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 14133370 ILKDGQZGDOZMTO-UHFFFAOYSA-N 450.608 5.460 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccnc1)[C@@H]2c1ccccc1 14605410 JAWWHLFMJLNIOR-MUUNZHRXSA-N 466.585 5.014 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2c2ccc(C)c(C)c2)cc1C 15015602 TYWJQZQPWSBMDZ-VRANQKIWSA-N 492.000 7.290 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccc(C(C)(C)C)cc1 16807900 XIWKFFIGQFMQRU-UHFFFAOYSA-N 485.053 6.130 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2cc(Br)ccc2O)cc1 18195754 UPXLPNCNWBSZLS-QFIPXVFZSA-N 464.363 5.522 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccc2Cl)OCO4)cc1OC 18199982 IFQHUJMDGIMFNA-JWIGPWBQSA-N 489.955 6.044 30 40 JKEB O=C1/C(=N\Nc2cccc(C(F)(F)F)c2)C(CSc2ccc(Cl)cc2)=NN1c1ccccc1 22204378 UXQVSGOLQPZSCI-ANYBSYGZSA-N 488.922 6.322 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3cc(OCc4c(F)cccc4Cl)ccc3C1=O)cn2C 28182517 IWOLYFZGYRVSFI-MRUKODCESA-N 463.892 6.175 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2C)c1=O 28538482 XDHXNRPXJGYNLC-UHFFFAOYSA-N 477.815 5.585 30 40 JKEB CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-] 33354921 MDZQBLGIGXDXMG-UHFFFAOYSA-N 484.703 7.539 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Br)cc3F)c2C)C(=O)N1CC 59104424 QPJVMWWUDSZJMF-ZGNGNRKCSA-N 450.377 5.308 30 40 JKEB O=[N+]([O-])c1ccc(Cl)cc1/N=C(\O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 97950315 IYEDFHVPAYYOAA-MRVPVSSYSA-N 484.605 5.871 30 40 JKEB CC/N=C1\S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C(=O)N1CC 100263701 LRTNTTUXUAVSHJ-DNLCFCFBSA-N 492.382 5.182 30 40 JKEB C=CCn1c(=O)c(C(=O)Nc2nc(C3C4CC5CC(C4)CC3C5)cs2)c(O)c2ccccc21 100454964 SYTIUDAAKMDFBK-UHFFFAOYSA-N 461.587 5.142 30 40 JKEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102374196 XULXOKKAPUEXBF-AYWGPLOBSA-N 462.933 5.144 30 40 JKEB CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1ccc(C#N)cc1 102680114 YGZRZBSAELFSMW-LYZGTLIUSA-N 451.501 6.267 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C 102865943 GDIYQCSQHIINRW-HOGKFDNTSA-N 491.415 5.072 30 40 JKEB O=C1/C(=C/c2ccccc2OC(F)F)S/C(=N\c2cccc3ccccc23)N1N1CCOCC1 102923076 BTZQTJUDFUNLDM-SVLBQRFGSA-N 481.524 5.292 30 40 JKEB CCCCCCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC 408538625 ASTCGJZWYUWGRZ-RCCKNPSSSA-N 493.456 7.243 30 40 JKEB COc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(C#N)cc1 408543193 NHAKGFUJANEIRE-FPLPWBNLSA-N 470.279 5.283 30 40 JKEB Cc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1cccnc1 408789085 JAUCNSGRYBYSED-XMVKSMNGSA-N 478.621 6.162 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1ccc(C)cc1 408908961 BDWULUNOKJORHB-SSPSSZHDSA-N 459.409 6.169 30 40 JKEB Fc1cccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)c1 408943069 RNIQBENJKPWQBT-QYDGWAMYSA-N 474.579 7.982 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)c1 408966561 MDSWNHXSZDAGBY-RDRPBHBLSA-N 499.592 7.081 30 40 JKEB COc1cccc(/C=N/c2oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2C#N)c1 408975008 ILYUAULBJYWYQS-QNKGDIEWSA-N 454.529 7.911 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc(F)cc3F)o2)S/C(=N\c2ccccc2)N1c1ccccc1 408976285 QJHLKKHLVNNHMC-TXLBOVLDSA-N 458.489 7.033 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)SC1=Nc1ccc(N2CCCCC2)cc1 409009136 BQDSPRMYNGXEFL-AIMMPNMZSA-N 461.562 6.310 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)c(OCC)c1 409014991 QVGQUCZRTDCADO-XUYYCWMVSA-N 495.826 6.134 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1Cl 409081016 OWOLFVNSFFZSQN-XJBRANNNSA-N 475.013 6.578 30 40 JKEB Cc1cc(C(=O)OC(C)C)ccc1-c1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)o1 409112661 FPHVDPRSYGGCGJ-FHTWKPHZSA-N 488.653 7.655 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)C(=S)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1O 409213914 VPRUOJXTNYZRJN-LFVJCYFKSA-N 498.604 5.494 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3ccccc3Cl)c2C)S1 409228322 XHHJOYDINLLGAV-CIAFOILYSA-N 456.398 6.601 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409278548 GAFLFRXIRMARTQ-NSHDSACASA-N 493.745 5.089 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OCC(C)(C)C)cc12 409289329 LZQIMNQIHLLLIE-UHFFFAOYSA-N 481.552 6.125 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(F)cc1 409324404 UABXQBHCRYRYLA-UHFFFAOYSA-N 467.342 5.314 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 409361954 QQBLNIPSTUQWTK-UHFFFAOYSA-N 463.003 5.421 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C#N)cc2)o1 1531231306 BCTXABVZIYBWSC-JFLMPSFJSA-N 475.346 5.515 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC 781249 HWAJYZSKDVLBHP-WAIKUNEKSA-N 467.587 5.079 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc2ccccc12 781354 ZWVDLLBKIRMJAZ-MMTVBGGISA-N 483.564 5.392 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC(C)C 863516 XDPOBNBWRKUZCF-XHCCPWGMSA-N 491.584 5.026 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2cccc(Br)c2)no1 1450375 QPQKWADSPAUJJB-OAQYLSRUSA-N 497.345 5.316 30 40 JKEB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)cc1 2083710 ABGAILKVTMIJBV-UHFFFAOYSA-N 453.567 6.365 30 40 JKEB CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2249083 QKYQDYCWSJNZLB-HNSNBQBZSA-N 490.611 5.319 30 40 JKEB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc12 2396130 JMNMKKDCDRYRLW-NNSKLCRTSA-N 497.002 5.453 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccc1Cl 2450041 RAINZDNFRLCRFP-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB COc1ccc(-c2cc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c3ccccc3n2)cc1 3239467 YIAAOBYVYSKAQR-UHFFFAOYSA-N 465.509 5.014 30 40 JKEB O=C(Nc1cc(C(=O)N2CCCS/C2=N\c2ccccc2)ccc1Cl)c1cccs1 3345001 JDCZLMTVAAEXJX-GYHWCHFESA-N 455.992 5.921 30 40 JKEB N#CCCN(C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccccc1 3534842 FDAVMJQUFCBUKQ-UHFFFAOYSA-N 487.560 5.024 30 40 JKEB COCCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C(=O)O)c2)S/C1=N\c1ccccc1 8400613 GCNXZTWWVFBPEA-NKXCCORXSA-N 488.565 5.214 30 40 JKEB O=C(/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)C(F)(F)F)c1ccccc1 8742121 KTBUDEGMIBHLFN-PXLXIMEGSA-N 480.873 6.590 30 40 JKEB COc1ccc(Sc2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 8762216 BHVSEWGCUPXORE-UHFFFAOYSA-N 496.941 8.119 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)c(OC)c1 8820975 XGJFJIZPZDMALC-RGVLZGJSSA-N 475.353 6.162 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9186545 RUZLJDYFIGWESO-HXUWFJFHSA-N 475.482 5.197 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccccc1 9419767 HNYPRUZASBJBNC-IZBTWGKQSA-N 469.320 6.293 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1 9460781 LAPJYXJLZLVRPE-JOCHJYFZSA-N 491.415 5.311 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc([C@@H](C)CC)cc3)cc2)SC1=S 9679419 ZYLTZWDSJDBHIM-YJZSVRAESA-N 467.656 6.435 30 40 JKEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1 9851170 COSLZKARROZTBK-SBGXGKRISA-N 477.561 5.037 30 40 JKEB Cc1ccc(/N=C2\SCCCN2C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1Cl 12541989 MIBUAHQKVBBCKE-LCUIJRPUSA-N 481.046 6.624 30 40 JKEB COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 13176046 FMZPVGFGAQXMKH-MHZLTWQESA-N 485.624 7.088 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2cc(C)cc(CC)c2)SC1=S 13896297 NNVCVKJTUNTWEZ-JCMHNJIXSA-N 474.047 6.056 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(O)c(O)c3O)C(=O)N2c2ccc(C)c(C)c2)cc1C 15018436 QFDDNNGBIXCENX-FTBHGFLZSA-N 460.555 5.846 30 40 JKEB Cc1ccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)cc1Cl 16346855 OHFZVKRREXLXQG-OPEKNORGSA-N 463.860 5.563 30 40 JKEB CC/N=C1\S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1CC 16577121 FRQJBCJOAQSPLY-AYJRXSIJSA-N 458.414 6.309 30 40 JKEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(C)c(F)c1)O2 16742333 UXQNBUVZNSLPHO-OYKKKHCWSA-N 454.457 5.390 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccco1 19923322 WWZAQSUSFQPWJI-XMMPIXPASA-N 452.595 5.459 30 40 JKEB Cc1cc(C)cc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C3CCCCC3)c2)c1 32957967 HRDKDDNXUOWLJP-UHFFFAOYSA-N 483.568 5.091 30 40 JKEB COc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3ccccc3S2(=O)=O)cc1OC 32984492 CWIUFXKFOFRKIN-UHFFFAOYSA-N 455.919 5.007 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 33662092 GYAPWIUGPDWRGE-AREMUKBSSA-N 489.543 5.226 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc12 35973824 OSYCOFVSIRMMKT-XRRMIORLSA-N 495.619 6.552 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(SCc4ccc5c(c4)Cc4ccccc4-5)sc3c2)c1 59472552 DBBRRBLZENZBNN-MUFRIFMGSA-N 493.613 7.819 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1cccc(C(=O)O)c1 83310024 IKGFWWSZPGBNOH-LKCMCXFZSA-N 499.636 6.729 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCO2 97954108 VLEDAPKIECSYLD-UHFFFAOYSA-N 469.545 5.291 30 40 JKEB O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 100412440 BUMUKXNJYDQERJ-PNOGMODKSA-N 464.544 5.226 30 40 JKEB CCCCCCCCCCCCCCCCNc1c2c(nc3ccccc13)CC(C)(C)C[C@@H]2O 101266541 CQWWSXXFQVUQHH-NDEPHWFRSA-N 466.754 9.134 30 40 JKEB COc1ccccc1NC(=O)c1c(/N=C/c2ccc(C)o2)sc2c1CC[C@H](C(C)(C)C)C2 101892721 MKTWKIQSUIJGAV-JEWIKEISSA-N 450.604 6.812 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1 102709030 LYSODZVVWYZSGY-JBCNATCCSA-N 476.579 5.555 30 40 JKEB O=C(C/C(=N/CC/N=C(/CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 104207920 XCESBWHANCTJOW-YIVISXGPSA-N 472.588 6.511 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OC)c1OC 106722037 HHXDHFXYBBKKRC-UNOMPAQXSA-N 474.376 5.431 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccccc1 408864072 SLGHQUYJSKSSAE-XREFYLPJSA-N 487.581 7.038 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S1 408865292 BXDPFZNPDVXGOH-GRSHGNNSSA-N 490.324 6.062 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1I 408965310 KBHDDGKJCHUIKD-LDADJPATSA-N 476.339 5.056 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)s3)S2)cc1 409022125 FLTKNQYZAXAXEO-PDGQHHTCSA-N 459.017 6.453 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccc(Cl)cc3Cl)c1)[C@H]1C=C[C@H]2CC1 409146598 USZMPWGZURYWSM-SZEPRXPOSA-N 455.341 5.104 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N/c1ccccc1 409157375 QNEMKDJEJRYFFU-UMUYUUQJSA-N 481.415 7.032 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)c1 409209216 HUDWKXAJKHGVJU-BRJLIKDPSA-N 468.789 6.782 30 40 JKEB COc1ccc2ccccc2c1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409277925 BXUHFLOQVJXGEB-UHFFFAOYSA-N 475.504 5.862 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(Cl)cc1 409285827 XPYIGAGEOFXZPP-UHFFFAOYSA-N 496.792 5.836 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2C#N)c2ccccc12 409291694 YGPMXWMTHVSXSF-UHFFFAOYSA-N 496.368 5.224 30 40 JKEB COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(C)c1 409293202 JPNJWKGXRRRPCL-UHFFFAOYSA-N 455.558 5.703 30 40 JKEB COc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409309022 ADLKVPMGAHTTFX-UHFFFAOYSA-N 490.401 6.251 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)o1 409309438 HEIGLDFNZWUQAQ-UHFFFAOYSA-N 482.403 6.128 30 40 JKEB CC[C@@H](C)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409311835 BONSXHFDUINNFF-QGZVFWFLSA-N 482.422 6.266 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc2ccccc2o1 409360668 QYDNWSXNIAEQQD-UHFFFAOYSA-N 492.910 6.280 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(F)c2)o1 1531289812 ZBZUFVSWTPLULH-JUCPORTRSA-N 468.326 5.954 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)cc2)cc(OC)c1OC 1077679 RSBXAOBDKJYDJT-GDJIYFAZSA-N 470.569 6.000 30 40 JKEB COc1cc2cc(C#N)c(SCC(=O)N3c4ccccc4CCc4ccccc43)nc2cc1OC 1355226 VCDWFMHURXIKLX-UHFFFAOYSA-N 481.577 5.679 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OC(=O)c1ccc(Cl)cc1Cl 1918438 YUZHFICJTAOJIB-KTZMUZOWSA-N 491.278 5.002 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(C)c4)nc3c2)c1O 1953311 ZSEOUBKLOFZGBD-DHRITJCHSA-N 451.320 6.421 30 40 JKEB CCCN(CCC)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 2059230 FMJXMNMBDMIYGE-PMERELPUSA-N 452.642 7.776 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C)C3 2294039 VJFBLYSAZAHEMD-KRWDZBQOSA-N 456.677 6.643 30 40 JKEB C=CCn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2396160 HMAWPWCIUZSAQH-UHFFFAOYSA-N 478.643 5.042 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 3094392 RZXWXASWSVCPFY-HHHXNRCGSA-N 489.612 5.831 30 40 JKEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2SCc2cccc3ccccc23)cc1 3355875 ALAFRKYPNHMSHB-SANMLTNESA-N 495.629 6.422 30 40 JKEB O=S(=O)(c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1)N1CCc2ccccc21 6163158 XIYJJONLKVYRAG-ZTKZIYFRSA-N 468.578 5.768 30 40 JKEB C=CCn1c(S(=O)(=O)Cc2c(Cl)cccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 6181441 GCXHRLWSDVHLPH-UHFFFAOYSA-N 483.420 6.684 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2C)cc1 8438925 XMBIORMHWAFNCX-FFWUMEPTSA-N 479.385 5.803 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N 8438959 QOGCUBCRJBEJMS-ULDKVWMHSA-N 483.593 6.078 30 40 JKEB CC(C)N1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)S/C1=N/c1ccccc1 8451870 GTDQASNLWZTGIS-ODJLBJFPSA-N 496.224 5.930 30 40 JKEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCC[C@@H](Cc3ccccc3)c3ccco3)C(=O)O[C@@H]1C2 8790193 GOLCHXGJBJEBAJ-JKKYFPJOSA-N 463.618 5.113 30 40 JKEB biogenic O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820824 BTBBBXCNFGHGFH-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3OC)NC2=O)ccc1OCc1ccccc1Cl 8820884 KHBMGHIYSXNZKI-IWIPYMOSSA-N 495.000 6.218 30 40 JKEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 8843328 UYHDPTUTPWKSAO-JVWAILMASA-N 477.564 6.874 30 40 JKEB COc1ccc(-c2nc(N/N=C/c3ccc(Cl)cc3Cl)sc2-c2ccccc2)cc1 8872770 PXDKRXYOZOKYHC-VULFUBBASA-N 454.382 7.239 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)cc1 9046825 QPEFKOFXTAITPQ-HXUWFJFHSA-N 467.930 5.361 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9123782 JPTIBPJAVQXKAX-NYHFZMIOSA-N 474.582 5.547 30 40 JKEB CCCOc1c(Br)cc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1OC 9254628 TUMBRCNHEWWTNX-UHFFFAOYSA-N 472.364 5.494 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9271529 JTMXXNNZMFDGAQ-DEOSSOPVSA-N 498.604 6.385 30 40 JKEB C=CCN(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1C(F)(F)F 9439032 MKNWNKUWODSQRD-UHFFFAOYSA-N 474.504 5.188 30 40 JKEB O=C(/C(=C(\S)Nc1cccc(C(F)(F)F)c1)[n+]1cccc(CO)c1)c1ccc(OC(F)F)cc1 9491673 LDFKYXFRARNPAG-UHFFFAOYSA-O 497.465 5.138 30 40 JKEB COc1ccc(C/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1 12562835 KIAUZHUIFICXBH-BUVRLJJBSA-N 488.953 5.088 30 40 JKEB C=C(C)C/N=c1\scc(-c2ccc(C)cc2)n1/N=C/c1c[nH]c2ccc(Br)cc12 12565857 JGVJJMZMSJGNMM-AJWCOZILSA-N 465.420 6.128 30 40 JKEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 12697227 BGPIIPXBTCBPSL-UHFFFAOYSA-N 495.493 5.472 30 40 JKEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)cc1OC 13567888 VNSILNXJUDBLTO-OAHLLOKOSA-N 475.463 5.259 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1)c1cccc(Cl)c1 15230030 AJAXDGRHULDBOT-LGJNPRDNSA-N 451.910 6.268 30 40 JKEB N#CC1(C#N)[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 16034568 ONNWGFGPJJRLTP-CCDWMCETSA-N 470.359 6.278 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 16672895 PWTXXBJCHAREGW-KKMKTNMSSA-N 472.372 7.281 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OCc2ccccc2)c1)c1cccs1 16734807 LDPKOZPHDNLDGC-VWLOTQADSA-N 482.561 5.501 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(F)c1)c1c(O)nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 17155067 BEKPITIPXQVYGZ-LJQANCHMSA-N 478.505 5.086 30 40 JKEB CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/c2ccccc2)c2ccccc21 20190153 IFMKCBLUUZJEOE-VCEAWCMCSA-N 498.582 6.039 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccco3)CC2=O)N1 26456491 ZHZMUWOYSVLTJJ-CRICUBBOSA-N 457.505 5.122 30 40 JKEB O=[N+]([O-])c1cc(/C=N\Nc2ccc(Br)cc2)ccc1Sc1ccc(Cl)cc1 32124734 PKFSSMVMKNHMQE-UUYOSTAYSA-N 462.756 6.608 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 33932455 ZQODHEJCJCMZJC-KMNVGERZSA-N 479.573 5.309 30 40 JKEB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]21)[C@H]1C(=O)C=C(Cl)C(=O)[C@@H]13 36368075 RBMXOEUCEBPGAY-RXXIOKTRSA-N 459.026 5.491 30 40 JKEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)ccc1OCc1cccc2ccccc12 59433747 IIAHACTVFOLZHY-KBVAKVRCSA-N 480.568 5.985 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1 59678803 ZIOPFZCGUYPTHZ-SSDVNMTOSA-N 450.741 6.384 30 40 JKEB CCCCCCCCCCCC[N+](C)(C)CC(O)C[N+](C)(C)CCCCCCCCCCCC 78193537 MJGIKTHVNBAISO-UHFFFAOYSA-N 484.898 8.342 30 40 JKEB Cc1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 97944993 WEKFICLGBVHZAF-UHFFFAOYSA-N 467.225 5.350 30 40 JKEB CCCCCCCCCCC(=O)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 97949782 WJXWKFQWHRVMPM-HKBQPEDESA-N 466.669 8.756 30 40 JKEB CCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC 100043298 YPQKUXRTMVAZPK-UHFFFAOYSA-N 484.189 6.381 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1Cl 100259717 WMYROGROAYQYAO-AGEIGWASSA-N 489.424 6.418 30 40 JKEB COc1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 100369576 IVXNTOWZUOFLRE-RUMWWMSVSA-N 462.980 8.224 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)c1ccc(-c2ccccc2)cc1 100413585 MNFYUHKOUJCYOY-OCSSWDANSA-N 482.605 7.828 30 40 JKEB CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 100822293 NHYNDLSDWDKEKO-JVCXMKTPSA-N 487.581 5.139 30 40 JKEB O=C1C(=O)N(c2nc3ccc(Br)cc3s2)[C@H](c2ccccc2)/C1=C(\O)c1ccccc1 101096625 ABUZQSOHRNCQMM-YDJIHCHBSA-N 491.366 5.685 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102520270 KQNBYINPMISPGC-ONQGDUAMSA-N 484.596 5.609 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccs3)sc2c1 102718938 DJBFPXXVDIFVMF-GHNGSUTGSA-N 452.582 5.608 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cccc(OC)c1OC 104366017 VCKKQIPVAKLJRL-BGABXYSRSA-N 491.786 7.763 30 40 JKEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1Cl 107658542 XATWFYVDORRLON-UHFFFAOYSA-N 451.354 5.132 30 40 JKEB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C#Cc4ccccc4)OC(C)=O)[C@@H]3CC[C@@H]2C1 118914941 GUVMUMWXSXVALS-WLIWIMBCSA-N 476.657 6.314 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@@H]3CC[C@]12C 245240099 OGQSCKVJUCZPJK-PAHQYANWSA-N 490.772 9.256 30 40 JKEB Cc1cc(C=N/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c(C)n1-c1ccc(Cl)cc1 252512857 WIAGJCHPHASHGX-CTPKECNBSA-N 463.412 7.261 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccc(F)cc1 408596453 ZKBVABFGRDVFTR-UVHMKAGCSA-N 469.310 5.598 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 408615493 AXLCAVZWGVKKFB-UHFFFAOYSA-N 470.978 5.575 30 40 JKEB Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 408691700 MOWFWNRHYALFIT-WUXMJOGZSA-N 486.203 6.995 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 408691900 XATGXDQVSRXLKX-FMIVXFBMSA-N 486.203 6.995 30 40 JKEB CCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccccc1Cl 408724366 DCRSLZANDXJMMG-ZMFRSBBQSA-N 499.796 6.403 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1 408858157 MYXBEECMABFNHW-ZPLUIXKESA-N 499.430 6.361 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408905223 VKDZNXBGSSSXRU-YZSQISJMSA-N 497.551 6.107 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1O 408905435 AEVRLOXRPIPWFH-QPVYCHHJSA-N 450.947 5.858 30 40 JKEB N#Cc1ccccc1COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1I 408913160 SVNATVMDOYBMRI-UHFFFAOYSA-N 491.284 5.204 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1OCc1ccccc1 408917453 UUALRAAQLCWYIV-VJJXQLHZSA-N 496.588 6.671 30 40 JKEB COc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408936334 FPWBJHHDMHPXQL-SVWLEWSQSA-N 459.387 7.035 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)cc1 408950168 DSQAGGMWUJCPCX-YMTQWUKOSA-N 466.566 5.685 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(OC)cc3)cc2)S/C1=N\c1cccc(C(=O)O)c1 409071796 PQDPLTBVJDYELQ-XDRPALAXSA-N 488.565 5.596 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1 409082217 RTOFEVNJKYBJEK-BOPFTXTBSA-N 480.369 5.601 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409105969 PUPDGXOMIHNCLW-WOJGMQOQSA-N 478.339 5.398 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 409171933 DZVRHNPCPWQLGS-LGJNPRDNSA-N 474.545 5.669 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)c1 409200750 IYQZRCBQWMRQHR-UXHLAJHPSA-N 470.956 7.209 30 40 JKEB COc1ccc(/N=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1 409202972 UORYVCMOPPOAEW-WGOQTCKBSA-N 451.931 6.020 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCc1ccc(F)cc1 409217080 RIDABKBMWOOZIM-VULFUBBASA-N 458.327 6.325 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)N(CCCOC)C2=O)cc1OC 409384621 DGUVWDZGZKUXOL-QAOWCDKNSA-N 489.037 6.166 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1F 1531342975 WPMLIQVYKRIKEZ-CVKSISIWSA-N 471.374 5.123 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 718212 PNUSRDRSZUNQKB-WINIVTDRSA-N 486.593 5.845 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 865792 WXGRCMIFUXXSRJ-TZMCWYRMSA-N 496.312 5.491 30 40 JKEB N#Cc1cc2cc3c(cc2nc1SCC(=O)N(c1ccccc1)c1ccccc1)OCCO3 1355034 QHRUTYYJJARLBL-UHFFFAOYSA-N 453.523 5.335 30 40 JKEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 1440050 PNNPWRDWIKFQGU-KWMCUTETSA-N 486.568 5.701 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 3271484 CJVLRAVNTZKNNT-UHFFFAOYSA-N 456.999 5.298 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc(C(F)(F)F)c3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21 4109156 KAQDZKVTAXWLJU-GALLXPHZSA-N 499.539 6.590 30 40 JKEB COc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccccc3C)C[C@H]2c2ccccc2)c1 5616183 KEDIHXWCIDGABT-SANMLTNESA-N 495.583 5.040 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(SCc3ccccc3Cl)n2)cc1 6246095 FIYVNTKNYMNFIC-UHFFFAOYSA-N 461.417 8.195 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 8903726 UBYKCJOAHRKFEC-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)S/C(=C\c2ccc(OC)cc2)C1=O 8952002 DVINIXWFKIAAIF-YVLHZVERSA-N 450.343 5.546 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Cl)c2)cc1Cl 9068185 BYFAEUWPZNXETO-IBGZPJMESA-N 489.380 5.858 30 40 JKEB Clc1ccc(OCc2cccc3ccccc23)c(/C=N/NCc2c(Cl)cccc2Cl)c1 9196858 IOINLUXYQFXSBB-IPPBACCNSA-N 469.799 7.503 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 9233677 SYFGOEXEMCHMCQ-FYJGNVAPSA-N 499.817 6.573 30 40 JKEB C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccc(-c2ccccc2Cl)o1 9379791 CUMSEMAOUHCLMM-HWRYFGFYSA-N 479.989 5.671 30 40 JKEB N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc2c1CCCCC2 9634260 OXKOCSLNADZZRN-UHFFFAOYSA-N 486.622 5.319 30 40 JKEB CCOc1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 9907646 NEAZNWMHAPGZGI-DCMOEJRUSA-N 466.672 7.362 30 40 JKEB O=C(/C=C/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 10059142 MVBJOPFCTMLMEY-IHWZAFJDSA-N 488.381 5.412 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(C(=O)OC)cc3)C4=O)c2c1 11868946 RTAQICBOQTUTGK-MXAYSNPKSA-N 498.487 5.762 30 40 JKEB biogenic C/C(=N\OCc1c(Cl)cccc1Cl)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1 12350936 AJHHPNVZWITVPK-JQAMDZJQSA-N 464.658 6.656 30 40 JKEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccccc1C(F)(F)F 12529227 HHCDMTLNHWUTCW-BRJLIKDPSA-N 498.870 5.514 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 13842973 WPYHMWVNTFSYSD-UHFFFAOYSA-N 464.635 6.021 30 40 JKEB COc1ccc(/C(=N\c2ccc(Cl)cc2)NN=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)cc1OC 15778093 CMCPCSZCBFEPKU-UHFFFAOYSA-N 480.008 6.129 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@H](C(C)(C)C)C3)c1 15946131 KDAPDUCFCAPECW-DSWROXKMSA-N 481.061 7.564 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3F)nc(=O)c1[C@@H]2c1cccs1 17242536 ATGQOPJNGOQVJA-LJQANCHMSA-N 467.591 5.463 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(O)cc2)cc1 35147538 YQNOAUMOVIBNLJ-SANMLTNESA-N 482.536 5.093 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(F)c3)c2c1 35165120 VLKMXAOFJRNBLV-RUZDIDTESA-N 488.490 5.276 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@@H]21 35211511 WXSOATGWPQEUGZ-WXFUMESZSA-N 481.353 5.128 30 40 JKEB N#C[C@@H]1[C@H](c2cccc(Oc3ccccc3)c2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N12 36006127 YKCQOKWUXZMAJZ-RASQHNTCSA-N 493.566 6.763 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(Cl)cc3)cnn1[C@@H]2c1ccc(O)cc1 44859030 KTRMFTPRGWFTGU-JOCHJYFZSA-N 462.937 5.153 30 40 JKEB COc1ccccc1N/C(=N\C(=C/c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 57291940 SAZDUEIDFFNTKA-SGWCAAJKSA-N 482.605 6.335 30 40 JKEB Cc1ccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)cc1 59193748 WLPSYCQMRCYYQQ-UVHMKAGCSA-N 482.392 7.091 30 40 JKEB Cc1ccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)Nc3ccc(C)cc3)CCCC4)c2C)cc1 59250376 GHMWSOHMVZOZHP-FDAWAROLSA-N 481.665 7.654 30 40 JKEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c(Cl)ccc2s1 72230258 OCJNMNGAVCMVBW-UHFFFAOYSA-N 496.851 6.027 30 40 JKEB CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)C[C@@H](c2ccccc2)CC1=O 100140316 YZXOGVYWHGWBMB-GOSISDBHSA-N 484.518 5.887 30 40 JKEB CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)NC4CCCCC4)sc3c2)cc1[N+](=O)[O-] 100252105 JDOJUVHQUPCEOA-AFUMVMLFSA-N 497.646 5.562 30 40 JKEB COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1 100292686 SSABLQZHUHXRFC-FOKLQQMPSA-N 496.526 5.870 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S/C1=N/c1cccc(C(=O)O)c1 100320357 RAIZYXKXJHLQPE-RJRBAZHUSA-N 462.502 5.337 30 40 JKEB CCCCCCCOc1ccc([C@H]2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc1 101581241 IXSDORBWIIRTAN-GDLZYMKVSA-N 489.615 8.533 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)ccc1OCC(C)C 102175529 AFRHQCDMEHZESC-IUKMQXEJSA-N 456.542 5.047 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C 102925611 UVCVKZJKKUSGIP-IBOXJLQUSA-N 465.383 5.755 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C\c1ccc(Cl)cc1Cl 104082420 BQGLQWANORJFPE-QOMWVZHYSA-N 477.542 7.728 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2ccccc2I)cc1 105018543 RDPFALIJGAULIS-HMAPJEAMSA-N 476.339 5.151 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118914717 NBYMYOUPDJRGDD-BZLIKGRJSA-N 488.800 8.891 30 40 JKEB C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC 408567561 GVXQGQSHHGNWNX-LJQANCHMSA-N 495.388 5.566 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cc(Cl)ccc3C)c2)SC1=S 408572603 HHVDJUUVPSYELV-ODLFYWEKSA-N 458.992 5.053 30 40 JKEB CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1Cl 408811143 LCFGVUKVKOGRBA-RMORIDSASA-N 464.265 5.256 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)SC1=S 408824162 PVFJNEMEYPKJDG-MYYYXRDXSA-N 485.634 5.932 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1Cl 408846508 SSMGWBHKNXGBRS-RUZDIDTESA-N 485.967 6.051 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)S2)cc1 408890982 JNXGZWNCICAVPF-UCQKPKSFSA-N 464.518 5.314 30 40 JKEB Brc1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)cc1 408932143 UOVMKRAAZFLYCJ-YZSQISJMSA-N 451.364 5.615 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1Br 408942397 QPGUUYZULXKAQA-BARGHJKMSA-N 497.436 7.347 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccccc4Cl)c3C)S2)cc1 408951277 INKBRXFVHYHXNI-HYARGMPZSA-N 451.979 6.038 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 408999663 VJBCDOVVZFZECN-MOSHPQCFSA-N 486.376 6.797 30 40 JKEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O 409049303 QFDQYNRDIWLSKR-UHFFFAOYSA-N 450.362 5.149 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OCC 409050881 BXJYMAKPNWHLMQ-ZHZULCJRSA-N 477.941 5.558 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(C(=O)O)cc3)c2)C2=C1CCCC2=O 409070533 BZTGFKVELNIBFZ-UHFFFAOYSA-N 457.526 5.007 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(C(=O)O)cc2)cc1 409072483 CHRJIJVSBNESKU-UHFFFAOYSA-N 499.607 5.937 30 40 JKEB O=C1/C(=C\c2ccc(O)c(Br)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 409091199 QKVSHKKIYGEKGD-DDOPLPCHSA-N 479.399 5.827 30 40 JKEB Fc1ccc(COc2ccc(Br)cc2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409100517 UBVXFNZUXMLMEI-YPXUMCKCSA-N 468.248 6.027 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)cc1 409208314 AOFYLJCKCLXPAX-VULFUBBASA-N 487.235 7.412 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409216777 OJYKEIRSTOITSY-JFLMPSFJSA-N 481.390 6.233 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCc1cccc(C)c1 409247961 FHLWCSVUWWSULD-GPCSKMTCSA-N 490.600 6.736 30 40 JKEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cccc2ccccc12 409282246 OFTKDWTURSXUIB-UHFFFAOYSA-N 485.385 5.910 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)cs3)cc12 409290179 RERPBBLKXLHDDV-UHFFFAOYSA-N 480.343 5.525 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1 409297210 KPOJQQJTLLMWBK-UHFFFAOYSA-N 465.553 5.398 30 40 JKEB CC(C)Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409300793 ABRHWFCUWLCLNE-UHFFFAOYSA-N 451.448 5.752 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12 409308424 XFZHYXYSYHXUCA-UHFFFAOYSA-N 487.603 7.059 30 40 JKEB Cc1ccc(COc2ccc(/C=N/c3oc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)c3C#N)cc2)cc1 409343774 FJYCXCPTWHLSGG-QLQYKETESA-N 496.610 8.740 30 40 JKEB C=CCN1C(=O)/C(=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 409391004 XCHXCVPZGPHNQW-JDNRKTACSA-N 465.578 5.262 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(F)cc2)o1 1531289478 MXAXSGFWNDGTFK-DHRITJCHSA-N 454.299 5.393 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C(C)C)O[C@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037879268 JYOGKSUAZLLHML-IZORYLLQSA-N 481.391 7.058 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 726678 MZCYKYKUBLXDBE-XMMPIXPASA-N 453.579 5.271 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1c(F)cccc1Cl 781334 YMFASRWXTDUTSP-DXPJPUQTSA-N 499.966 5.421 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C(=O)N2C)cc1 1012438 RKFDGDBVOWHHKZ-REQWNXGKSA-N 451.331 5.110 30 40 JKEB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 1203707 LRZACYOTAGWCQB-CLOONOSVSA-N 465.977 5.606 30 40 JKEB CCOc1ccc(/N=C2\S/C(=C\c3ccc(OC)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 1808911 VANBNIINZSCZPC-ZEHKLFRWSA-N 474.582 6.301 30 40 JKEB CCn1c2ccccc2c2cc([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3ccccc3)C4)ccc21 4080913 ZTUGZTSDLGUPSJ-PVAZPRTOSA-N 483.615 7.794 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(O)c(C)c3)N(c3ccc(O)cc3)C1=O)S2 4124817 DFHLEAGZJHUTOW-SLJQUXCSSA-N 491.594 5.594 30 40 JKEB COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N 6177018 MTEHPOIXWINLNR-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc1 6246532 XROOFAXVLYQSSN-UHFFFAOYSA-N 454.982 7.224 30 40 JKEB Fc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 6474197 BHILXBJEPULFKN-UZWMFBFFSA-N 450.944 8.354 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC 8438704 AWPBPUVSNVWYEJ-AREMUKBSSA-N 482.536 5.006 30 40 JKEB CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 8590155 QPBAORMMCCDUHC-UHFFFAOYSA-N 457.477 5.769 30 40 JKEB COc1ccc2c(CCN/C(=N/C(=O)Nc3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758546 VWSRIBRCGSYUJU-UHFFFAOYSA-N 491.983 5.069 30 40 JKEB COc1cc(/C=N/N=C(\S)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 8798221 PLAKSZFQDNYSDF-DHRITJCHSA-N 460.386 6.313 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Br)cc2)cc1 9044983 OIGWQFMSLUPMID-LJQANCHMSA-N 483.387 5.614 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1ccc(C(F)(F)F)cc1 9088570 WVNJZYYRAQNACD-LJQANCHMSA-N 453.464 5.797 30 40 JKEB C[S@](=O)[C@@H]1CCCC[C@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 9129352 KXSNCHSJSCYGPI-VGNCIJBISA-N 468.669 5.493 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/NCc2c(Cl)cccc2Cl)c(Cl)c1 9194988 CZFHVLWQAFCHIN-KBKYJPHKSA-N 454.184 7.003 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccco3)N4)c2C#N)C1 9305249 UQWMDFLVVXNLSS-YRILPIOLSA-N 475.496 5.447 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9424104 HTLKPSLCZRKYTM-DWXRJYCRSA-N 487.552 5.560 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3cccc(F)c3)[nH]c(=O)c21 9608786 ZBTKZWBTAWAVOF-NRFANRHFSA-N 491.588 5.411 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 12193637 GIACJOKDAGNEKI-UKILVPOCSA-N 495.804 6.910 30 40 JKEB COc1ccc2cc(C(=O)[C@H](C)/C=N/OCc3ccc(Cl)cc3Cl)ccc2c1Br 12351423 IMZCQQOLZCPSHC-LGXUHMPSSA-N 495.200 6.939 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1C 13145435 RVQJQOXKBPTMHM-UHFFFAOYSA-N 463.990 5.618 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)cc2)cc1C 13549195 JQHQBKJHOWVEPU-JOCHJYFZSA-N 457.954 5.052 30 40 JKEB Cc1ccc2cc3c(nc2c1C)S/C(=N/C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 13562157 OQNQYYDGYHGWLR-ZPKNHPDFSA-N 461.587 5.223 30 40 JKEB O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 13575017 VOFPBLFGLHBDGZ-VAWYXSNFSA-N 481.957 5.442 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C\c3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1 15946118 PSRRWSQVBLCMAB-KIOJSIHTSA-N 476.642 6.919 30 40 JKEB CN(Cc1ccccc1)CN1C(=O)/C(=N\c2ccc(C(=O)NCc3ccccc3)cc2)c2ccccc21 16188600 HNDPGCHDLOPTNA-IYOYZZHUSA-N 488.591 5.174 30 40 JKEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)O1 16429621 KIHOHOQBIJEEIG-FQEVSTJZSA-N 469.393 6.565 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 16890284 VOUBTMNXHAJYIM-UHFFFAOYSA-N 489.622 5.578 30 40 JKEB C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255368 ZDOGAPZNGAARPU-UHFFFAOYSA-N 459.933 5.797 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(Cl)cc2)cc1 22711031 WYPFKSVPRSWHNN-JLTOFOAXSA-N 474.870 5.375 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C(C)=O)cc1 28615431 RHFMXTNGCREMIJ-SLJQUXCSSA-N 481.643 6.062 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164205 MRNCXUAHEDNRBB-RUZDIDTESA-N 486.593 5.621 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc(C)c1[N+](=O)[O-] 59240953 ASJPKEUFIURACE-IBGZPJMESA-N 454.313 6.426 30 40 JKEB CCCCCCCCCCC[C@H](C[C@H](O)[C@@H](CCCCCC)C(=O)O)O[C@@H]1CCCCO1 59767466 REYXSTWBFWDURU-FXSWLTOZSA-N 456.708 7.241 30 40 JKEB in-vitro CCCCCCCCCCC[N+]1(Cc2ccccc2)C[C@H]2CCN(Cc3ccccc3)C[C@@H]2C1 73391214 OUXZRWYGZMPCJI-OLPGJYTKSA-N 461.758 7.686 30 40 JKEB CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 100936185 ALZXWBKJJOMNHK-MHWRWJLKSA-N 476.323 5.486 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1 102875629 QPCUWDLGNHBFEQ-WOOAAIBNSA-N 466.515 5.132 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 103129405 OXCLWRHTZCIGOG-NPJIAGGLSA-N 490.987 5.844 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C/c1cc(Cl)ccc1O 104082452 GKCVTDGPEVFCPM-LKUDQCMESA-N 459.096 6.780 30 40 JKEB CO/N=C1/[C@H](O)C[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H]1C 104095656 BSFHYOMIEAKQTR-BNVOJDPPSA-N 471.770 7.861 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 226694746 XTVOSYJRNTXNGU-WJSSKMGBSA-N 485.367 5.112 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O 245241853 REMKSAJXPGKXIJ-UGVCNWPRSA-N 470.570 5.675 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@@H]3CC[C@@]12C 253609078 VMWUKKYHGOSZRT-PSAUPAGBSA-N 450.795 9.694 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3ccccc3F)c(Br)c2)c1 408590762 HUMCRRRKLQDAFG-WYMPLXKRSA-N 459.271 5.626 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1c(C)cccc1CC 408595678 MHVGWHIRDDIZGG-UHFFFAOYSA-N 472.614 5.798 30 40 JKEB O=C(Oc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)c1ccccc1 408721466 RAZOMKZIMYOGOD-WTRWIGKXSA-N 476.557 6.714 30 40 JKEB COc1ccc(COc2ccc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)cc2)cc1 408737313 BOZZYGRYBOFKPU-QRVIBDJDSA-N 464.974 6.128 30 40 JKEB Cc1cc(/C=N\c2ccc3ccccc3c2)c(C)n1-c1ccc(I)cc1 408772573 CZTMNSBZAODHTJ-MYYYXRDXSA-N 450.323 6.603 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)S2)c1 408818771 OUIHDUSMNOESBF-QRVIBDJDSA-N 472.639 6.106 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408907405 NEXAHGPAUOXQCS-BOSNEQTGSA-N 489.553 5.725 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N([C@H](C)c2ccccc2)C1=O 408909157 GPFMLIAFAVYMAD-LRPYKSMDSA-N 478.617 7.604 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C)cc4)N(C(C)C)C3=O)o2)cc1 408910248 GNJVWDVKPIAHGU-VEDQWSTJSA-N 474.582 6.444 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1ccccc1 408910422 IFLJGSYLTILMAE-MIXAMLLLSA-N 453.611 7.037 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc2ccccc2c1 408911665 BRVYNBGOSWPKOO-UHFFFAOYSA-N 499.360 6.653 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc5ccccc5c4)c4ccccc34)S2)cc1 408965224 JLHHLQFLBHPQHK-OGLMXYFKSA-N 489.600 6.743 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1 409048288 WAEBPFGMYFJNCI-WBSLIQCRSA-N 497.625 6.940 30 40 JKEB Cc1cc(/N=C\c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)ccc1I 409087819 ZUUGUCDPYKBXHN-WGARJPEWSA-N 471.382 6.524 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(OC)c1OCc1ccccc1 409208129 BDVCIZURHSNFJF-VEDQWSTJSA-N 464.631 6.092 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Br)cc1 409216051 HNVTYIIIAIBJAV-VULFUBBASA-N 474.782 6.839 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409216996 MYOUOTIILRLPFQ-XODNFHPESA-N 478.854 7.517 30 40 JKEB CCOC(=O)[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409280397 BGWCSZQBODFHNR-FQEVSTJZSA-N 497.595 5.810 30 40 JKEB CC(=O)n1c(C)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409294318 OJGBQHBTHXKPPC-UHFFFAOYSA-N 494.938 6.269 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409306175 PDQVPRBIEMRFBL-UHFFFAOYSA-N 468.326 5.738 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccc(C)cc2)o1 1531227089 OAGPZWIOZARGFS-JOBSNELWSA-N 496.430 6.607 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccccc2Cl)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1cccc(C(=O)O)c1 2037879816 RKAHQMQZEHUCPJ-LJCOXQHRSA-N 467.392 7.870 30 40 JKEB Fc1ccc(CN2CCC3(CC2)CC(Nc2cc(C(F)(F)F)ncn2)C3)cc1C(F)(F)F 2056226575 VEEAIHHMXSUNQC-UHFFFAOYSA-N 462.413 5.510 30 40 JKEB C=C(C)CNC(=S)NNc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 1802049 ZKYFUEUEZQVQIX-UHFFFAOYSA-N 499.684 5.084 30 40 JKEB Oc1c(Br)cc2oc3c(c2c1/C=N/c1ccc(I)cc1)CCCC3 2295500 BVRVHPBQSSGXAJ-LSHDLFTRSA-N 496.142 6.135 30 40 JKEB CCN(CC)c1nc2c3c(n(-c4ccc(OC)cc4)c(=S)c(C#N)c3c1C#N)NC1(CCCCC1)N2 2635297 DEQRITPBCYRHBP-UHFFFAOYSA-N 499.644 5.851 30 40 JKEB O=C(Oc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl 3082724 FUXIOHRQIMKIGZ-FOKLQQMPSA-N 460.229 5.780 30 40 JKEB Cc1ccc2oc(-c3ccc(C)c(/N=C/c4cc(Br)cc(Cl)c4O)c3)nc2c1 3191036 XNICRPSFRZUCIP-OPEKNORGSA-N 455.739 6.984 30 40 JKEB Clc1cc(Cl)c(N/N=C/C2=C(Sc3nc4ccccc4o3)CCCC2)c(Cl)c1 3216833 YFLICXUYBYPBOR-BHGWPJFGSA-N 452.794 7.806 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)CCC/C1=C\c1ccc(-c2cccc(Cl)c2)o1 8383292 LERAUHWLHDMHNX-NWILIBCHSA-N 475.371 8.733 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820830 HTZJKTCDQMDVLT-NHDPSOOVSA-N 489.811 7.117 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)sc2c1CCC2 9119819 VWIREWFVWUAZIF-UHFFFAOYSA-N 469.595 5.358 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 9236944 WTZJCXBMJDPNML-QFIPXVFZSA-N 490.968 6.131 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 9354215 FTFXSIQHRNDJJP-HHHXNRCGSA-N 491.547 5.143 30 40 JKEB O=C1N/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S[C@H]1Cc1cccc(Cl)c1 9363689 XLNAAHMOQOKEIA-ZDZUNBPVSA-N 478.788 6.071 30 40 JKEB N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2s1 9411503 WNCBFPZUNBNPCB-UHFFFAOYSA-N 465.581 5.317 30 40 JKEB COc1ccccc1COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 9420796 JSRQFSGSBJBAQZ-RMORIDSASA-N 450.874 5.410 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2O)C2=C1CCCC2=O 9805453 DTZLQSZWQKZTAD-UHFFFAOYSA-N 495.211 5.351 30 40 JKEB CCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2F)cc1 9963836 DOPUPXWMHJJBQO-UHFFFAOYSA-N 473.533 5.075 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9993675 JAFZUONAFJFJMS-SANMLTNESA-N 484.552 5.132 30 40 JKEB COc1c2c(cc3c1[C@@H](C#C[C@]1(C)CC[C@@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 12660661 DVCAFCGULOZKGX-IIUUKQIWSA-N 490.620 5.199 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 13567181 CZGYGEOGGFFFML-KDYSTLNUSA-N 467.569 5.546 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OC(=O)c1ccc(F)cc1 15922012 BHVCEVLDDFLSRX-UHFFFAOYSA-N 476.500 5.572 30 40 JKEB CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2 16693431 UXEJZWMETPSMET-UHFFFAOYSA-N 497.679 7.014 30 40 JKEB CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 16945915 UHHHOWWWEQCALS-RUZDIDTESA-N 481.434 6.782 30 40 JKEB Cc1ccc(/N=C2C(=N\c3ccc(C)cc3)/N(c3ccccc3)CCCN/2c2ccccc2)cc1 17154971 DQLXEHKNHLKLCT-QTDLIUEZSA-N 458.609 7.481 30 40 JKEB COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 19535887 KXJSDXSUDDHPRO-QHCPKHFHSA-N 453.579 5.184 30 40 JKEB C=CCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 22110962 ZDNYSZHGMZDQKK-UHFFFAOYSA-N 468.772 5.409 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F 25181772 VUTGZOVFGAPHIG-VWLOTQADSA-N 484.587 5.835 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 30295842 GWEXYINVCUGRMO-QRQIAZFYSA-N 491.511 5.763 30 40 JKEB COc1c(Br)cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1Br 33926969 SILFPWSSCHSCBQ-CXUHLZMHSA-N 496.224 5.729 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc(O)c3)c2c1 35165063 BHNMBWKQTGDSTK-SANMLTNESA-N 482.536 5.012 30 40 JKEB OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 78763387 MSUCDZIHWWMGSJ-UHFFFAOYSA-N 492.169 6.158 30 40 JKEB O=S(=O)(c1cc(/N=C/c2ccc(Cl)cc2Cl)ccc1N1CCCCC1)N1CCCCC1 100393532 ZCUSOEHCBXGQSU-YZSQISJMSA-N 480.461 5.909 30 40 JKEB Clc1cc2c(cc1/C=N/c1ccc3oc(-c4ccccc4Br)nc3c1)OCO2 100508761 OHWZADMMVHDRII-YSURURNPSA-N 455.695 6.390 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1 101188843 ZVMBGSSFSNIPFS-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB O=C(O)CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCC2)N1c1ccc(C(=O)O)cc1 102424503 QSIQGEFSBSVMNI-HIXSDJFHSA-N 457.939 5.075 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102797669 ZMFQQJVMAYGDJY-IUKMQXEJSA-N 470.569 5.400 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)nc1C 102803832 YEURDFVFWIWDNF-WOOAAIBNSA-N 496.972 5.216 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 102926513 SLVBAWRNEHHSNX-HOGKFDNTSA-N 490.512 5.079 30 40 JKEB CC1(C)CC[C@]23CC[C@]4(C)[C@@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 105372188 QXSNOJKVEVATLM-QMOYXAIMSA-N 455.727 7.707 30 40 JKEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@]12C[C@@H]1CCCC[C@@]1(O)O[C@@H]2c1ccc([N+](=O)[O-])cc1 226940084 RQSSZUNRONENJF-SCRXBLKDSA-N 478.501 5.276 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2C)cc(Br)c1OCc1ccccc1 408660356 PUGGFPAEDXCRCT-CVKSISIWSA-N 479.378 5.760 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)cc1 408726389 REZIYHVLNZNZLL-SHSCQTOKSA-N 463.400 6.875 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccc(F)cc1 408893720 CPAPEAQBASWTOI-UHFFFAOYSA-N 473.588 6.378 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OC(C)C)C2=C1CC(C)(C)CC2=O 408896422 KTLXZJXJYOQJEZ-UHFFFAOYSA-N 479.661 6.196 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc(F)c3)c(I)c2)cc1 408910026 IQFDHANCIMVBSP-FMCGGJTJSA-N 491.260 5.364 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCC)C2=O)c2ccccc12 408910918 HZXXWKLGRWMBJH-HSHJPCDPSA-N 458.627 7.341 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OC 408940458 OAGFTUMPBWRVHH-JAPQFDORSA-N 452.598 7.370 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)SC1=Nc1cccc(C(=O)O)c1 408961457 MLJLJNJQBCIJSE-HPHYVGLOSA-N 476.510 5.275 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@H]12 408992363 APYWTEXMJGYHJI-OWEDYSIZSA-N 469.540 5.277 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)S/C1=N\c1ccc(Br)c(Cl)c1 409002830 BJLIISSEVRAEKD-RSNYFROYSA-N 498.789 6.468 30 40 JKEB CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(Cl)c1OCC#N 409032532 CKJIPLYHNHARCL-IZZDOVSWSA-N 485.796 5.143 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1ccccc1Sc1ccc(Cl)cc1 409095913 BRDMKAGPJQOWHE-ROTLSHHCSA-N 451.857 6.864 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OC)c1OCc1ccc(F)cc1 409101129 VREXVROFPZNRCJ-LPYMAVHISA-N 499.560 5.130 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Cl)cc1 409136362 YTJFHMWKEFIFFP-UHFFFAOYSA-N 489.959 5.673 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)c2C)cc1 409188253 XUGZSQHXTUHOOU-HMAPJEAMSA-N 451.979 6.038 30 40 JKEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F 409209689 HFFOWDGVVTUVOJ-VULFUBBASA-N 458.327 6.325 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409210261 JNXCKKFPLDENKI-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(I)c1OCc1ccccc1 409215116 ZYWXSRYYCSFNKT-DHRITJCHSA-N 491.756 6.591 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OCc1ccc(Br)cc1 409215435 YSOYYBCDINYNLK-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB CCOc1cc(Cl)c(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OCC 409231875 LHMNSJOZFWOONP-FYCBZXFJSA-N 460.983 5.770 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c(Cl)c1 409287971 BIFWLXOXNJQCCY-UHFFFAOYSA-N 476.802 5.682 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409293227 HHALLYYTHHALLZ-OAHLLOKOSA-N 486.410 5.525 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc(C)c1 409315611 JIXUGGBJKGSRIN-KRWDZBQOSA-N 463.379 5.654 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc12 409316500 YLHHETDZUIOYKH-UHFFFAOYSA-N 475.346 5.049 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)CC)c2ccccc12 409318438 VRTXAPLPUVOHMK-IAGOWNOFSA-N 493.449 6.789 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)c(Br)o1 409404296 KJMPQTRNGBBNOL-UHFFFAOYSA-N 473.124 5.064 30 40 JKEB COc1cc(Cl)cc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccccc1 1531382834 OFAPZHNRLKXYFR-MNBJERMJSA-N 495.966 6.187 30 40 JKEB 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 1534691122 ZNDCXCGTAALLTP-DLUAQMRISA-N 470.694 6.723 30 40 JKEB C=CCN1C(=O)/C(=C2\S/C(=N\c3cc(C)cc(C)c3)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 2087124 DDEAPWUXXQVYFL-GUIRJEEQSA-N 493.632 6.632 30 40 JKEB O=C1/C(=C/C2=Cc3ccccc3OC2)Oc2cc(OCc3ccc(Cl)cc3Cl)ccc21 2229147 ZRHPUGSDTAAUDB-VROXFSQNSA-N 451.305 6.507 30 40 JKEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc23)c1 2368013 LZQVWEIQJGKMPA-OCSSWDANSA-N 497.624 5.488 30 40 JKEB O=C(NC(Cl)=C(Cl)Cl)ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl 2577748 VPNKHVSMXDYLKC-UHFFFAOYSA-N 490.548 6.758 30 40 JKEB COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC 2765645 FINYWJVWWNXNIP-GKVSMKOHSA-N 493.625 5.613 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 2769459 LOQKHCGMAPIFEK-JOCHJYFZSA-N 485.964 5.311 30 40 JKEB Oc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1 3060298 HEQMNUMAQDYHQM-FOKLQQMPSA-N 474.685 6.209 30 40 JKEB C[C@@H](/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(F)cc1)c1ccccc1 4105644 YXDAICXZKRYNIP-FIYFLHCVSA-N 461.587 6.434 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)c1ccccc1I 4177400 DKLCVONNBUWOCF-YDZHTSKRSA-N 499.333 5.566 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 6157028 VRIWCSSQVTUBMC-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB N#CC1(C#N)[C@@H](c2c(F)cccc2Cl)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 8742288 QLEQIWOQMSMCRB-VJTSUQJLSA-N 471.894 5.902 30 40 JKEB FC(F)(F)c1cc(-c2ccccc2)nc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)n1 9216163 UWAOHFGNWADRQT-KBVAKVRCSA-N 484.485 6.461 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 9350274 LOHKUDLKANNAOR-MHZLTWQESA-N 474.601 6.197 30 40 JKEB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727935 FQFCLEZSYRWJOJ-MRXNPFEDSA-N 477.659 5.525 30 40 JKEB Cc1ccc(-c2cs/c(=N\N=C3/CSC(=O)N3Cc3ccccc3)n2-c2ccccc2)cc1 16941020 GRRWXPNJFUDFPW-BOQRKYGMSA-N 470.623 6.097 30 40 JKEB Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N/O 17216778 MMLFXOGJGBIQEQ-DHIJMPFZSA-N 498.535 5.066 30 40 JKEB Cc1ccc(CN2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1 20149794 STNVMMSKYJJIKP-UHFFFAOYSA-N 485.635 5.889 30 40 JKEB CCOc1ccc(/C=N/N=C2/NC(=O)/C(=C/c3cccc(C(F)(F)F)c3)S2)c(OCC)c1 22001491 GNLNRDVIVVEXIS-AKRRJCTQSA-N 463.481 5.097 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 24146986 YGLVESSIVXTXLA-XMMPIXPASA-N 485.024 5.439 30 40 JKEB CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN(CCC#N)CCC#N)c1=S 25314936 VCGFSBDWIMADPY-UHFFFAOYSA-N 499.471 6.587 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3Nc3ccccc3)c2C#N)C1 32124821 PJJKXHISEFHLFR-GOSISDBHSA-N 487.625 6.310 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cccc(Br)c1 34687765 DMQKCZTVTPPFCA-QUOYTPRUSA-N 490.448 5.842 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)Sc2ccc(OC)cc21 100200583 MSZBHZBJLYLTJR-GZCDXWOBSA-N 487.650 6.568 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC(NCc2ccccc2)=C1C(=O)Nc1cccc(C(F)(F)F)c1 100946992 NPDWJAPJPMRBHZ-FQEVSTJZSA-N 464.487 5.835 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cc(C)ccc4C)c3C)C(=O)N=C2S1 101195154 XLIBPAKXDVWINR-WOIBEVDJSA-N 475.662 6.691 30 40 JKEB CCOc1ccccc1N/N=C1\C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 101439217 VELAMZXSQCJIJI-OLFWJLLRSA-N 467.554 5.428 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3)N(CCc3ccccc3)C1=O)S2 102143555 LPCLHJVXKQLTBM-SCMILFJUSA-N 473.623 5.912 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(F)c2)cc1 102798528 KTVYRJJXQGRJQE-MRJHHRETSA-N 478.476 5.209 30 40 JKEB S=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H](N2CCCC2)C12CCCCC2 103580459 HRPSRLTYCZLVEH-FCJYXDMMSA-N 461.719 6.616 30 40 JKEB O=C1c2ccccc2-c2c(/N=C\c3ccc4c(c3)OCO4)c(Br)cc(Br)c21 104085921 PGSDWQXHKOGEIX-OPVMPGTRSA-N 485.131 5.902 30 40 JKEB CC(C)(CN1CCCCC1)C(=O)/C=C\c1ccc(/C=C/C(=O)C(C)(C)CN2CCCCC2)cc1 104274280 AUJIAMGTUOHRAZ-JRDMOELTSA-N 464.694 5.875 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\[C@@H](CC)CCCC 104378977 WMLREYKLSMRNEJ-HFVAWESISA-N 453.825 8.914 30 40 JKEB COc1ccc(/C=N/n2c(-c3ccc(Br)s3)cs/c2=N/C2CC2)c(OC)c1OC 105758357 YGAWCUYUCDEVSH-ISVDKXPBSA-N 494.436 5.012 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccc(F)cc1 408528324 DPLQOEBGLWRCIG-HMAPJEAMSA-N 482.964 6.348 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1 408539724 JNDDIJTXUQNGFK-FXBPSFAMSA-N 468.981 6.054 30 40 JKEB CCCCOc1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)c2ccccc12 408738980 QTGJTCKEXVLZBM-UCQKPKSFSA-N 450.991 6.872 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)S1 408780223 VQJOOGAHZALKIG-WQRHYEAKSA-N 466.975 6.161 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1CC 408912142 MCGUOIJYTURMKR-ZDGMEELJSA-N 471.409 7.440 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3cc(Br)ccc3O)cc1)N2 408939508 MULYZPRNEWXTIM-WDNMFVQISA-N 459.387 7.040 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1OC 408977213 UXIJAQRSXLASHI-JFLMPSFJSA-N 488.569 6.465 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2)S/C(=N\c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 408977342 IKJWBSWFVOTPRE-IGYNHCCJSA-N 478.913 5.606 30 40 JKEB Cc1cccc(Cn2cc(/C=N\NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc32)c1 409003369 ZRECRAVUIJRJHC-QRQIAZFYSA-N 453.567 5.464 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccc(F)cc1 409089554 IZNFGTWZRXJNRR-YIKLROOMSA-N 476.617 7.248 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409200798 JBNHJWNFVNCFHM-OEAKJJBVSA-N 460.349 5.284 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(/C=N/c3cccc(Cl)c3C)cc2Br)c1 409210146 IEDGYPVGTUOJQL-LGJNPRDNSA-N 471.782 6.487 30 40 JKEB Fc1ccccc1COc1c(Cl)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl 409214521 VPPJBGNGHGVEEP-OKCVXOCRSA-N 466.339 8.254 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCc1ccccc1C#N 409228224 WBWBXIFGJNLFBX-FYJGNVAPSA-N 486.977 5.262 30 40 JKEB Clc1ccc(COc2c(Br)cc(/C=N/Nc3ccccc3)cc2Br)cc1 409261640 CHFOVDPOKXLDCW-WYMPLXKRSA-N 494.614 6.890 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2C)o1 409319934 NVOBWIJDJPGQGM-CQSZACIVSA-N 498.808 6.777 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409341594 DUFBXHRCMDYYNH-KRWDZBQOSA-N 498.052 5.210 30 40 JKEB O=S(OCCC(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(C(F)(F)F)C(F)(F)F 1083812489 JIXIRGNJKPUGPW-UHFFFAOYSA-N 474.210 5.044 30 40 JKEB C=C[C@H](CCCCCCC)[C@@H]1C(O)=C(C(=O)[C@@H]2[C@H](C)[C@H](O)C=C3CCC[C@H](C)[C@@H]32)C(=O)N1O 1772591083 DVZSMECGIBRTNT-SXEROMPISA-N 459.627 5.120 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(Cl)c2)cc1OC 863413 QQDHVQDHDXBCAJ-NIYFSFCBSA-N 496.003 5.670 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc3c(c2c1=O)CCCC3 2378257 FFDXRBUFRUQDHM-UHFFFAOYSA-N 460.024 5.215 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 3098522 PAAHFZFFABDSMK-WVXBCFDCSA-N 499.651 6.711 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(CC)ccc4o3)c2)c1O 4150505 HTYCGTKHECZHFI-VULFUBBASA-N 465.347 6.675 30 40 JKEB C[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N)C(=O)Nc1ccccc1 6177437 LABCSEJIMGWYDB-GOSISDBHSA-N 469.997 7.060 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3c(C)cc(C)cc3C)n2)cc1 6245755 OVOYYSCYKUWDKY-UHFFFAOYSA-N 477.633 7.252 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O 8438406 KVXYXMJHGFNYTO-JCMHNJIXSA-N 479.529 6.028 30 40 JKEB CC(C)(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C1/CCCc2c1[nH]c1ccc(C(C)(C)C)cc21 8453963 RGBYRDZGVLVLRK-JEVCVBCSSA-N 478.684 8.110 30 40 JKEB O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 8888460 XGWLSTFOCHGSIY-CMDGGOBGSA-N 472.677 7.749 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8893779 TWEYJRGDTKSFIG-NRFANRHFSA-N 452.894 5.208 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])s1 8994397 CUGUQJIRBYUYNX-XMMPIXPASA-N 473.554 6.113 30 40 JKEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)c(=O)oc2c1 9060240 HDRJOSRVWWRPMZ-UHFFFAOYSA-N 485.584 5.271 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc(Br)cc1 9195295 PNMLMGYVBDONIW-RPPGKUMJSA-N 494.216 6.467 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 9264276 QBMMDGUUEKOJJQ-SMSORMJASA-N 480.995 7.507 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 9354370 AWQFDPGLUZXWCE-VOIUYBSRSA-N 459.929 5.442 30 40 JKEB CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br 9763359 WZYOJJKEBDHBBI-UHFFFAOYSA-N 496.195 5.738 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 12193663 GXQVCJBTVJLSEY-NOZRDPDXSA-N 479.349 6.395 30 40 JKEB Cc1c(/C(CSc2ccc(Cl)cc2)=N/OCc2ccccc2Cl)sc2ncnn12 12338626 BJHPBBUIQROFKO-XIEYBQDHSA-N 463.415 6.119 30 40 JKEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OCC)cc1 12537064 OGRMXEGAVYXVDM-UHFFFAOYSA-N 491.642 5.096 30 40 JKEB Cc1cccc(/N=C(/Nc2cccc(C)c2)S[C@H]2SC(=O)N(c3cccc(C)c3)C2=O)c1 13787753 YSNVIDXPYONMIL-QHCPKHFHSA-N 461.612 6.671 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCCOCCOc3ccc(C)c(C)c3)c2)SC1=S 13941774 MWBZOMZDXTUIAW-QJOMJCCJSA-N 469.628 5.165 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(Br)c1OC 15016092 OLQDFHNSVFXZOO-YVLHZVERSA-N 481.799 5.710 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccn3)c2c1 15920449 IHGSFKXNCMAQRS-DEOSSOPVSA-N 487.943 5.046 30 40 JKEB COc1ccc(C(=O)/C(=C(/S)Nc2ccc(C)c(C)c2)n2c[n+](C)c3ccccc32)cc1OC 15978437 WHSHNUWXZYPGRL-UHFFFAOYSA-O 474.606 5.151 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc3c2CCCCC3)ccc1OCc1cccc(C(F)(F)F)c1 19900778 KQILXJSFARCNMF-UHFFFAOYSA-N 467.491 6.078 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 19904429 LTWMKKCICLIPAO-DWXRJYCRSA-N 481.614 5.470 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Cl)c1OCc1cccc2ccccc12 20763240 ZNWKDWHWBIXJTC-OCSSWDANSA-N 474.988 6.603 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(OCc4ccccc4)cc3)c3ccccc3S2(=O)=O)c(C)c1 32984262 KFJBZDITSLLEON-UHFFFAOYSA-N 495.600 6.532 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1cccc(C)c1 59105772 VVBXVMZISCPJOS-BUVRLJJBSA-N 462.546 6.003 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)S2)c1 83309971 HPARGACYLIDIJO-QRVIBDJDSA-N 450.007 6.124 30 40 JKEB CCCCCCCCCCCCn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 97949593 ABAHUZXKEUNSRF-UHFFFAOYSA-N 470.683 5.945 30 40 JKEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)C(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=C1SCCS1 100482293 QHQHQKNIALTGBM-FIFLTTCUSA-N 468.512 5.059 30 40 JKEB O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 102057001 LUPXLGXHRAEHEB-UHFFFAOYSA-N 491.125 5.219 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102144411 PBZBOBGDRFUZNP-RMEKRLHFSA-N 465.550 6.534 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 102432833 WQXCEVJSOWRJRZ-ZHHPLPSFSA-N 499.548 5.274 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 102489356 FEVHXGNRKHNIOJ-MOBKVPTQSA-N 491.415 5.074 30 40 JKEB CCN1/C(=C2/S/C(=N\[C@H](C)c3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102594947 WMVLYVDEFPKUIQ-NRSCBJRZSA-N 475.614 6.824 30 40 JKEB C[C@H]1CCC[C@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@@H](C)CCC[C@@H]1C 102652172 ZUOJLKWOJPKGHI-XUXIUFHCSA-N 480.440 5.107 30 40 JKEB CN(C)C(=O)/N=C1/SC(=N/c2ccccc2)/C(=N/c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103711593 ZCBSOWHXFXLHIB-RKUITNCUSA-N 472.530 5.646 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCc1ccccc1 110724211 VCAZASNRVJMKSK-XDRPALAXSA-N 488.565 5.596 30 40 JKEB CC[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1cccc(Cl)c1Cl 215723257 XUYJDQAVKNVDBA-LZKBWWOWSA-N 478.832 7.302 30 40 JKEB C=CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 225790334 UQYRUMIYPUPVRT-UHFFFAOYSA-N 487.002 5.130 30 40 JKEB CCCCCCCCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccccc2)NC1=O 408542002 IWFZPQCTULKHJP-OQKWZONESA-N 487.463 7.080 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1cccc2ccccc12 408722769 GCKAIQNIKBTGSY-LKJAHDOCSA-N 492.575 5.349 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(F)c4)cc3)S2)cc1Cl 408738931 QEXBESJJZFTUSX-UUYOSTAYSA-N 452.938 6.258 30 40 JKEB CCN(CC)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 408740123 ILMCPQISNCAALV-YQCHCMBFSA-N 469.632 8.408 30 40 JKEB O=C1/C(=C/c2ccc(I)o2)S/C(=N\C2CCCCC2)N1C1CCCCC1 408761918 HWHHVGFBTPFYNL-PJICLEDRSA-N 484.403 5.822 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccccc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1 408835664 YYTRXTXVVNWUAA-MTDXEUNCSA-N 458.583 6.038 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 408864774 ZTNJBNRMWKEPLF-MOSHPQCFSA-N 457.039 6.841 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1OC 408910268 JGUFBRMLXOHXMS-HSHJPCDPSA-N 472.610 6.678 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N/c1ccccc1 408928593 DIAHUPUSJBGTDA-KTZYNWJXSA-N 493.028 6.560 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)S/C1=N/c1ccccc1 408929625 LUVZANQLMNXANW-PTGCCOHDSA-N 473.642 6.351 30 40 JKEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 408932159 BETAAZJCAJLLNL-ZMGVVAQMSA-N 497.948 7.791 30 40 JKEB C=CCc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(OC)c1OCc1ccccc1 408963573 CHEDIPSVUYVZEV-KOEQRZSOSA-N 470.594 6.203 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)S/C1=N/c1ccc(Cl)cc1 409076507 BBDXIEZOPWFDNP-GGPVNALXSA-N 463.002 6.933 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3O)c2C(=O)Nc2ccc(Cl)cc2)C1 409082589 MOFPJZWHVVXJMP-HVAQTUQNSA-N 467.034 7.261 30 40 JKEB CCc1ccccc1/N=C1/S/C(=C/c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)C(=O)N1C 409160515 QTNCBIMWZNSIOE-KVFPXDIISA-N 474.582 6.308 30 40 JKEB COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409319901 NJIDUNBVDZJROW-UHFFFAOYSA-N 485.338 5.006 30 40 JKEB CC(C)(COP(OCC(C)(C)C(F)(F)F)OCC(C)(C)C(F)(F)F)C(F)(F)F 1083812494 JXUDMVMHFBCVHE-UHFFFAOYSA-N 454.310 7.029 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@@H](C)CC)c2ccccc12 1531254645 BLFZJTSRBASGIK-JEWIKEISSA-N 479.422 6.310 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(C)(C)C)c2ccccc12 1531309881 KFHRURJKTCJURH-RWPZCVJISA-N 493.449 6.303 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 1531383502 JXWJNSPPKHJLKL-RDRPBHBLSA-N 476.492 5.433 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(F)cc2)[C@H](CCCC)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037875519 SQFOXAOGODCNSN-MLNLTJHKSA-N 478.963 7.078 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O 709548 SXBAXNMJXXZIDI-WTYVLRPYSA-N 454.526 5.600 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 2072107 USHMNOSHGLLTAT-SSOJOUAXSA-N 467.587 5.080 30 40 JKEB N#Cc1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc2c1CCCCC2 2081820 BNOKKUQKRTYGRA-UHFFFAOYSA-N 464.015 7.071 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(Nc3ccc(C)c(Cl)c3)=NC2=O)cc1OCC 2176008 XJRROSVMWAWECL-ODLFYWEKSA-N 461.370 5.795 30 40 JKEB O[C@@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21 2274237 BKQACYCBLLJVJL-GFCCVEGCSA-N 455.345 5.343 30 40 JKEB aggregator C=C(C)CNC(=S)NNc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2 2299483 UMQGZBRWKIIWCZ-UHFFFAOYSA-N 499.684 5.333 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Br)c1 2433303 VHABCQBDWINXCA-UHFFFAOYSA-N 490.405 6.017 30 40 JKEB Cc1ccc2nc(-c3cc(/N=C/c4cc(I)ccc4O)ccc3O)oc2c1 3092443 YCLNLLCDZPRRRF-FOKLQQMPSA-N 470.266 5.570 30 40 JKEB CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1/N=C/c1cc(Cl)ccc1OC(F)F 3207715 ILECBZVVYTWBBX-YCPBAFNGSA-N 456.820 5.417 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc(OCc4ccccc4)c3)c2C#N)C1 3283449 URXPAXNPQXUEIZ-KRWDZBQOSA-N 460.555 5.119 30 40 JKEB Cc1noc(C)c1CC(C#N)(Cc1c(C)noc1C)c1nc(-c2ccc(Cl)cc2Cl)cs1 3360461 OXFZDYNIHOEAMC-UHFFFAOYSA-N 487.412 6.573 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nnc1-c1ccccc1 8753284 ZHMKWCOUNKUPQR-HSZRJFAPSA-N 456.571 5.612 30 40 JKEB CCCCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc1 8820995 YIJJFYCKHOXTAE-HYARGMPZSA-N 471.409 7.488 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8894212 LYRYFNUTNUCXJT-FQEVSTJZSA-N 475.482 5.143 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 8896320 FEQBLNBPPHBVML-LLVKDONJSA-N 490.437 6.438 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC3=C(CCC3)[C@@]12C#N 9041044 JGXSHQPIXJEUSU-ICDZXHCJSA-N 479.719 5.880 30 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CC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 13143156 UBSJSXRIOHCVHQ-RNDJKCMBSA-N 477.977 5.109 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 14126834 HAPFZEITUNLUOE-UHFFFAOYSA-N 476.524 5.410 30 40 JKEB Cc1ccc(/C(=N/C(=S)N(c2ccccc2)c2ccccc2)NCS(=O)(=O)c2ccccc2)cc1 15357274 MHFKMGSLPRLVED-UHFFFAOYSA-N 499.661 5.886 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C\c3ccc(Cl)cc3)cc2)o1)Nc1ccc(Cl)cc1 17885514 HMJUUOVNRAVGON-ZMFRSBBQSA-N 483.380 6.525 30 40 JKEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C(C)C)cc3)oc12 20219820 WZCMCMGEGBXIJR-DEOSSOPVSA-N 476.573 5.095 30 40 JKEB O=C(N[C@@H](Oc1ccc(/C=N/Nc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1 27025820 JBTNXVDEWGGLKE-YYHBXHNPSA-N 462.764 5.638 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1OC 35374223 CNOKIRURKKQLKN-AFUMVMLFSA-N 463.335 5.523 30 40 JKEB C=CCn1c(=O)c2ccccc2n2c(SCc3cc(Cl)ccc3OCc3cccnc3)nnc12 40134571 HJDOWXBUYVEQIB-UHFFFAOYSA-N 489.988 5.150 30 40 JKEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 44858746 YGRSMCMUQUCVRE-VWLOTQADSA-N 470.573 5.501 30 40 JKEB COC(=O)c1ccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc23)cc1 58871768 GMXHEWIRKHQGDX-OKCVXOCRSA-N 499.975 7.464 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105702 KMAJVZIUYSOSFO-GZTJUZNOSA-N 463.328 5.053 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2F)c1 59446057 QYDIQLPSRJVPIV-UHFFFAOYSA-N 474.572 6.805 30 40 JKEB CCCCCCCCCCCN(CCCCCCCCCCC)C[C@@H](O)c1ccc(Cl)cc1 100351287 UXJFFLUATDSNCQ-SSEXGKCCSA-N 480.221 9.737 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(F)cc3)sc2c1 102519601 MNISPFYMCLIYBO-JBCNATCCSA-N 460.486 5.070 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@H]3c3ccco3)sc2c1 102707378 OBIXZTVLYSKRFP-JBCNATCCSA-N 460.511 5.087 30 40 JKEB COCC/N=c1/scc(-c2ccc(Cl)c(Cl)c2)n1/N=C/c1ccc(SC)cc1 103372060 NZMOGFCQHVZSLW-OHPFFMRYSA-N 452.432 5.675 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1cccc(F)c1 408593492 PZEHSMWDHJMILH-LGJNPRDNSA-N 458.873 5.916 30 40 JKEB CC(C)Oc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 408796096 DLPCRWRPWBTWAG-DICXZTSXSA-N 459.055 6.881 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1 408807670 DHLDONZUEWSUHC-CFRMEGHHSA-N 492.431 7.196 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCc1cccc(F)c1 408877243 ULYLIIIUQKHZIN-FMCGGJTJSA-N 482.964 6.267 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc(F)cc3)c(I)c2)cc1 408910050 IXBINHHHEGRXSU-FMCGGJTJSA-N 491.260 5.364 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(Br)ccc2OC)S/C1=N\c1ccccc1 408932578 XQBMTOXRLJPAIS-IVTNFPRSSA-N 461.381 5.098 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)S2)cc1 408967860 XQCUQGDTAFMHKW-CIAFOILYSA-N 487.383 6.912 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(Cl)cc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408976456 RAHMGNCZSOLHDV-UVHMKAGCSA-N 497.407 7.755 30 40 JKEB Cc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1Cl 409011005 FGMUYKPCYVIDQM-UNOMPAQXSA-N 472.795 6.093 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc([N+](=O)[O-])cc3)c2C(=O)Nc2ccccc2)C1 409077318 DELKBSZGTUDVAU-GEGDGZKASA-N 461.587 6.810 30 40 JKEB COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c1 409080213 MXWDJCYKCLVVMD-OFSJGCFASA-N 450.604 6.181 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409130372 HNNHASICDCBWEH-HXUWFJFHSA-N 474.340 5.037 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)ccc1OC(F)F 409170332 UKHSFSSXEUEGMC-XODNFHPESA-N 490.959 6.893 30 40 JKEB C#CCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OCC 409199667 IOPURNOWVLDILT-UHFFFAOYSA-N 476.141 5.621 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCc1cccc(Cl)c1 409203276 WXJZTGVPNWQEOQ-DHRITJCHSA-N 491.756 6.591 30 40 JKEB CCc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)cc1 409216109 FAPSIAFXQYWKLL-UVHMKAGCSA-N 493.279 7.481 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N/c1ccc(F)cc1 409239812 QPVNWCSPXPWUEE-WUDIKGTHSA-N 471.897 6.271 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCC(=O)OC 409247226 CNUJERLIXLCMPL-VCHYOVAHSA-N 495.384 5.144 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)Nc2ccccc2)cc1 409253677 XZURLXPBMURNIQ-UHFFFAOYSA-N 499.607 6.104 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Br)s2)cc1C(C)C 409280472 LGSWOEOIGONLEY-UHFFFAOYSA-N 496.430 6.210 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2F)c1 409281649 LIGOPNHZLQAUGM-UHFFFAOYSA-N 494.364 5.883 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)CC)c2ccccc12 409286691 ZKCFPHLTDVWCOT-OAHLLOKOSA-N 465.395 5.838 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC 409298608 OZRHVECFLLJTIZ-UHFFFAOYSA-N 495.579 5.407 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 409299382 ZPGGQILARFBRLU-UHFFFAOYSA-N 465.896 6.605 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1C 409352571 DJJHMCUGVCTDEA-UHFFFAOYSA-N 471.424 5.550 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409357848 KKQLNFLQBGSSAA-KRWDZBQOSA-N 498.052 5.463 30 40 JKEB Cc1ccc(-n2nc(C(=O)[C@@H](C#N)c3nc(O)c4c5c(sc4n3)CCCC5)c3c2CCCC3)cc1 518151938 VDTUXUMLZQCHFB-LJQANCHMSA-N 483.597 5.139 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(C)=O)cc2)o1 1531268606 LLTPIMZBWFCGOD-PJAVDKHJSA-N 492.373 6.017 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccc(F)cc2Br)o1 1531385675 QGJCEBSMLLRDPF-RWPZCVJISA-N 488.316 6.107 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 857642 WNQIDTLMDJMSMG-PMERELPUSA-N 480.608 6.819 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OC(=O)c1cccc2ccccc12 938893 YLCCNJVZANQPER-UHFFFAOYSA-N 494.543 6.196 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 1001879 UKQPJULXLBCQCY-XMMPIXPASA-N 496.947 5.358 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2)cc1OC 1076939 BQHPUUQBTIQNJQ-OLILMLBXSA-N 470.569 6.082 30 40 JKEB COc1ccccc1/C(O)=N/C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(F)cc2)N1 2247984 AONPLMAQXYPUKW-NRFANRHFSA-N 475.911 5.121 30 40 JKEB CCOc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1OCc1ccc(Cl)cc1Cl 2779811 ZIZFKLOJDFMPLP-XODNFHPESA-N 468.340 5.563 30 40 JKEB CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC#N)nc32)cc1 3026778 VHSOPODYFFKDRK-UHFFFAOYSA-N 470.576 5.121 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CC1)c1sc2cc(Cl)cc(Cl)c2c1Cl 3293559 SVFLNVZAXNSVJQ-UHFFFAOYSA-N 464.826 7.707 30 40 JKEB C=CCN1C(=O)[C@@H](Cc2cccc(C)c2)S/C1=N\N=C\c1ccc(-c2ccc(Cl)cc2)o1 6142111 IKTNOVZCHNNHBN-BQYFSVDLSA-N 463.990 5.971 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)c1cccc(Br)c1 8431776 WTZPRMSIYPIOGE-UHFFFAOYSA-N 483.334 6.438 30 40 JKEB COc1ccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CC[C@H](C(C)(C)C)C3)cc1 8448634 YKIAWMKRYJQKDH-SFHVURJKSA-N 476.667 6.816 30 40 JKEB CC[C@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1C1CCCCC1)N(C)C 8685141 LLHYUECVYJJZJW-LJQANCHMSA-N 461.035 5.052 30 40 JKEB C=CCN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12 8837271 VAFWBYSCBKSCKY-NSROOHRNSA-N 466.581 5.142 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccccc3F)sc2c1 8837541 GWMVAMCRSXXMCP-NRFANRHFSA-N 478.501 5.518 30 40 JKEB Cn1c(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)nc2ccccc21 8951351 DRAYNMOIONXFKQ-HIQWWTPOSA-N 455.565 6.680 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 9312746 SZIIIBYQHFFDFP-VWLOTQADSA-N 482.492 5.567 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 9334173 ANNKDABEHJBWRB-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB C=CCn1c(S[C@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)nnc1-c1cccnc1 9384828 COSULLQNXKPVRI-CYBMUJFWSA-N 458.469 5.448 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O 9731346 NVHWFZKXCCFBGF-UHFFFAOYSA-N 451.607 5.799 30 40 JKEB COc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OCc1ccccc1 12466467 HDDNIPBJUTTYMC-NVMPUMLXSA-N 489.619 5.996 30 40 JKEB CC(C)(C)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(SC(F)F)cc2)cc1 12562395 BWZGENGYYVCPSH-BYNJWEBRSA-N 450.554 6.906 30 40 JKEB O=[N+]([O-])c1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 12957637 KYNLDMIOJBNKHP-MOYGZLJBSA-N 475.759 7.280 30 40 JKEB COc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 14358689 MWGHHFWRJSMOHR-IBGZPJMESA-N 490.581 5.016 30 40 JKEB CCC(CC)NC(=O)CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 14359772 QCCKADIZMWLBGH-RDRPBHBLSA-N 460.574 5.500 30 40 JKEB c1ccc(-c2cc3ccccc3n2C[C@H](CN(c2ccccc2)c2ccccc2)OC[C@@H]2CO2)cc1 16492851 RAXSXZWSSVQMFN-XZWHSSHBSA-N 474.604 6.931 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3/C(=O)N(C4CCCCC4)C(=O)N=C3O)c3ccccc32)cc1 16525426 VBMLCNJWBGCHPB-OEAKJJBVSA-N 452.514 5.196 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C 16736920 WQDMIDNEBFYGIL-ZTVSIKPCSA-N 494.956 5.074 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC 18286117 OHMXCTHUTYFUBL-CLYVBNDRSA-N 471.513 5.592 30 40 JKEB Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1CSc1ccc(Cl)cc1 19841860 RXJUJPNIVMTEDQ-UHFFFAOYSA-N 462.062 7.424 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 20149958 ZHVIFXNXTHJHOF-HSZRJFAPSA-N 466.965 5.396 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 20150086 BFAUPUIVOXHUOJ-RUZDIDTESA-N 474.601 5.650 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccccc2Cl)c(CC)s1 20191218 GIFQHYUVBWVJDW-RUZDIDTESA-N 486.033 6.074 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NCCc1ccccc1 21722008 KIQJHFGTTDTNON-MHZLTWQESA-N 457.599 5.087 30 40 JKEB C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@H]12 63250183 JPGONSRADJKPOD-GAQRMDFMSA-N 462.556 5.142 30 40 JKEB CCCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC 70687945 MBIRMCSMXMBYHY-CPRQQSDPSA-N 462.634 6.072 30 40 JKEB biogenic COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)cc1 102803223 YXTIWNVXAQBCIC-MRJHHRETSA-N 464.315 5.084 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1cccc(F)c1 408533638 ZQOYEGFAIKAAJI-HMAPJEAMSA-N 482.964 6.348 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(N)=O)c(Cl)c3)C(=O)N2c2ccc(C)cc2)cc1 408534286 UVRSGEUWGHHTFR-XNLNZBGWSA-N 492.000 5.630 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Br)cc4)NC3=O)c2C)cc1C 408739572 CSFFIFNQIXZFRJ-XKZIYDEJSA-N 480.431 6.365 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)S2)cc1 408753255 FYOYNPPRQXPEII-STZFKDTASA-N 464.930 5.459 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 408784586 VJRBZILETWIKBX-ASZNLBCTSA-N 491.056 6.810 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408796329 OTSMNNUHGSJKGZ-NRFANRHFSA-N 476.872 5.250 30 40 JKEB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S1 408810817 JQISXOWPWZEEHZ-UHFFFAOYSA-N 460.966 5.862 30 40 JKEB CCCCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408882135 LIDWMQKUANQZKP-WCCVLZHOSA-N 478.658 7.057 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(Br)c(C)c4)c3C)S2)cc1 408965312 KBIXXTPNQUVKGR-LPYMAVHISA-N 496.430 6.065 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC 408966587 PHITVBUOOVUXOE-MUOOZZNISA-N 485.820 6.724 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1 409082187 RLLIVUGIPXDPII-CHHVJCJISA-N 485.559 5.760 30 40 JKEB CCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC 409084519 MFSBKQAHQDOMOC-ZRDURMIVSA-N 493.028 7.336 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 409147255 VOJAYWVLBWZFGX-VYDKJLHQSA-N 499.792 5.213 30 40 JKEB CCc1ccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)cc1 409202014 QDBJSSCLPFDNFW-OKCVXOCRSA-N 464.443 7.872 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1cccc2ccccc12 409210834 LPVLFZATEPAXDB-OCSSWDANSA-N 488.425 7.947 30 40 JKEB CCCCCCCCCCCCS[C@](C)(CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 409224262 KNTNNORRSMVTPG-HHHXNRCGSA-N 495.194 8.683 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2)c1 409271810 NHXBLBFVKOXOIJ-UHFFFAOYSA-N 470.569 5.056 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)ccc3OC(C)=O)cc12 409280434 KEYJUPYXFKQBIL-UHFFFAOYSA-N 487.899 5.279 30 40 JKEB C#CCOc1ccc2ccccc2c1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409322185 JDTZTXQKPRIKLS-QGZVFWFLSA-N 488.385 5.720 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccc(C)cc2)o1 409322591 KVASAQCNEAYWAW-UHFFFAOYSA-N 482.403 6.046 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c(C)n1-c1cccc2ccccc12 409377253 GZKOGMSWCYDNMK-KCSSXMTESA-N 471.516 7.983 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccccc1F 409404692 QOTQTHKMTVSBLX-UHFFFAOYSA-N 493.538 6.063 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1cccc(C(=O)O)c1 2037879611 HENGCRGQBXYNFA-SSUZURRFSA-N 467.392 7.870 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)c2C#N)C1 638237 XVXYVIDFGOOQMX-HNNXBMFYSA-N 451.621 5.287 30 40 JKEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(F)c3)cc2)C2=C1CCCC2=O 661869 NMYNATCOEBZHDI-UHFFFAOYSA-N 489.543 5.293 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 878251 VXBBKVTZMVDVHD-QFIPXVFZSA-N 451.910 5.163 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 2332064 PLPDSUWOHYSFNZ-UHFFFAOYSA-N 493.814 5.190 30 40 JKEB COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)c(O)c4)c(C)c3)cc2C)cc1O 2894909 AHXQOZBLQQBGCG-LTTYKRRRSA-N 480.564 6.900 30 40 JKEB N#Cc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3288191 LOEKOGLEAWKEIO-UHFFFAOYSA-N 486.325 5.331 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nnc1-c1ccc(OC)cc1 3442156 KQMSKRIGDLHDSI-UHFFFAOYSA-N 481.578 5.133 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 8383908 FUIBZUNBGGTVCK-XHCCPWGMSA-N 499.563 5.417 30 40 JKEB C=C[C@H](C)[C@]1(CCCOCc2ccccc2)C(=S)N2CCC3(C[C@@]24CCC[C@@H]14)OCCO3 8655919 IQQSFMMVNDTVMW-BBVYRSAVSA-N 455.664 5.511 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccc(Cl)c1 9307342 QKBKBJKETLYTFE-UHFFFAOYSA-N 491.016 6.094 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312749 WNMGXYKVEGMYJI-XHCCPWGMSA-N 467.565 5.912 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3F)sc2c1 9435420 MVGTZUHHPGKYMK-HSZRJFAPSA-N 472.541 6.089 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2cccc(Cl)c2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 9491674 UZDXELHTGJOPED-DUKYEPHGSA-N 482.968 5.077 30 40 JKEB CCc1cc(SCC(=O)N(CCC#N)c2ccccc2F)n2c(nc3ccccc32)c1C#N 9670332 UGPUUWLBCKUTCY-UHFFFAOYSA-N 457.534 5.100 30 40 JKEB C=CCNC(=S)N1N=C2/C(=C/c3ccc(OCC)cc3)CCC[C@H]2[C@@H]1c1ccc(OCC)cc1 13302027 FELHUDYOWHQPBO-IECAZMBLSA-N 475.658 6.141 30 40 JKEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/C(c3ccccc3)c3ccccc3)S2)cc1 13424083 VMOGFJWZFGZFQS-SUYRBLAESA-N 487.625 5.523 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 13634081 VZWAGRHAVHUPEK-WNARCLILSA-N 473.613 5.961 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 14126785 WCMJFNCBXBVJRR-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB COc1cc2ccc(/C(C)=N\N=C(/C)c3ccc4cc(OC)c(OC)cc4c3)cc2cc1OC 16951653 FAFCNLUBLDFQKJ-QCOHSWCKSA-N 456.542 6.261 30 40 JKEB C=CCn1c(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)nc2sc3c(c2c1=O)CCCC3 35550754 HNRZYVPDICKEMB-YQVWRLOYSA-N 474.692 5.619 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 36352186 BVWZBFILBHXZRP-AHWVRZQESA-N 465.380 7.109 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1OCC 59246071 YZSGYUHNFWXJDZ-STBIYBPSSA-N 499.076 6.504 30 40 JKEB COc1ccccc1/N=C/c1cc(C)n(-c2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)c1C 59303109 OGPSVMIOHBELIX-FDAWAROLSA-N 497.664 7.354 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1 59303280 XYOUSXBRKFVVAW-AFUMVMLFSA-N 492.822 7.554 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(F)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720526 ZIJQEFCZDSWSON-HRXXRIAWSA-N 469.025 7.695 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3ccccc3C(F)(F)F)NC2=O)cc1 97966582 WWULSIKNVHZNQN-XLNRJJMWSA-N 476.564 7.336 30 40 JKEB Cc1ccccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 100104382 MRITUUVZUGTMRL-NJZRLIGZSA-N 457.533 7.779 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2ccccc2s1 102500541 BDUIQGQFZAONFQ-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccc(SC(F)F)cc2)N(C2CCCC2)C1=O)Nc1ccccc1F 102961414 JIUINSKPWYMBMH-WRQPMBBJSA-N 493.576 6.043 30 40 JKEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC 106897357 UUCBKCLWGAMVOL-RRMQHPPMSA-N 479.664 5.889 30 40 JKEB Cc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1O 109503009 QTRYFBMMDHHSDM-YSURURNPSA-N 457.711 6.381 30 40 JKEB CC(C)N1c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2[C@@H](C)CC1(C)C 223553293 FQRDIOZXZCLGCH-RANIVTSPSA-N 488.484 7.386 30 40 JKEB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(C1CCCCC1)/C(=N/c1ccccc1)S3 257344085 ZVSKOJXYEHZVSL-DQSJHHFOSA-N 453.615 6.657 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC 408764142 LLHPBABWEJELIZ-ZHZULCJRSA-N 471.420 6.030 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 408811276 AUVRCIMJNCSMKP-OCKHKDLRSA-N 494.806 7.085 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1F 408813063 DADQWGUYSADMFL-WQRHYEAKSA-N 462.340 5.562 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)S2)cc1 408813912 FBXJJUKPSOWAOP-CFRMEGHHSA-N 492.431 7.196 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\c1ccccc1 408906072 HCQPVFNFOMSYLS-HQAJQCFLSA-N 478.617 7.431 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccc(C)cc1 408912874 OLILUELGQAWFHL-BTGSRNBQSA-N 495.442 7.420 30 40 JKEB N#Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)cc2)cc1 408927485 XBVFHNKMDWDGDW-UOYDRLAYSA-N 493.632 7.074 30 40 JKEB CCCN1C(=O)/C(=C/c2c(OCC)ccc3ccccc23)S/C1=N/c1ccc(Cl)cc1 409081362 PPWDKFDYYANPGA-YUBLGUFESA-N 450.991 6.906 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccccc2)c(Br)c1 409100297 UETJMPZRFXZZEA-FOKLQQMPSA-N 461.703 5.431 30 40 JKEB CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(Cl)cc1Cl 409139108 MPJRPJCZEZLPDQ-UHFFFAOYSA-N 480.351 5.928 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccccc1C#N 409150400 BVYGDXZCFBHZPI-MXAYSNPKSA-N 481.533 5.254 30 40 JKEB Cc1c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 409189122 DBIWIQHDMRJBAM-AFUMVMLFSA-N 483.980 6.764 30 40 JKEB C#CCn1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409286599 QKPOILAQHJIOFU-UHFFFAOYSA-N 476.923 5.933 30 40 JKEB CC(C)OC(=O)Cn1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409291886 CDULQDAMNVTZOD-UHFFFAOYSA-N 470.573 5.233 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1OCC 409329767 HVHJBMYKYJFDLU-AQTBWJFISA-N 482.465 5.947 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1cc2cc(Br)ccc2o1 409353884 UAJLHIXVWRNGSA-WMLDXEAASA-N 489.439 5.427 30 40 JKEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccccc1 409406804 ZAJZHCUQPHOOCH-UHFFFAOYSA-N 461.521 5.533 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2C)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037874731 AFSLJCKTZVABLO-IYZVWZADSA-N 473.407 6.355 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 1464667 VZZIUWPVTBGONS-INIZCTEOSA-N 480.760 5.590 30 40 JKEB C=CC(=O)C(C(=O)OCC)(C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 1709231 QCHLMEJUUZIOAA-UHFFFAOYSA-N 474.600 6.955 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c(OC)c1OC 2244853 DOAIPYTUSPLJQP-UUYOSTAYSA-N 452.890 5.561 30 40 JKEB CCCCCCCn1c(/N=C/c2cc(Br)cc(Br)c2O)nc2ccccc21 2267588 YPTFDVWJERENBF-ZVHZXABRSA-N 493.243 6.988 30 40 JKEB N#CCCN(C(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1ccccc1 2305200 USMBKIIOMRSXRR-SILNSSARSA-N 470.019 5.268 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1 3093081 LJQJVJGZBYWENX-MUUNZHRXSA-N 488.414 8.716 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)cc1C 3113658 PWBVBJLSUPCXOB-WYMPLXKRSA-N 450.292 6.533 30 40 JKEB COc1ccc(Oc2cccc3c2C(=O)/C(=C/c2ccc(Cl)cc2)[C@@H]3c2ccccc2)cc1 3133459 NKNVKKVGVKNOII-NTWBUQQASA-N 452.937 7.553 30 40 JKEB N#C[C@H](c1nc2ccccc2nc1Oc1cccc2ccccc12)S(=O)(=O)c1ccccc1 3146880 YTQZTASPTBBQKB-XMMPIXPASA-N 451.507 5.614 30 40 JKEB O=C1CCCC(OC(=O)c2ccc(C(=O)c3ccccc3)cc2)=C1Sc1ccccc1[N+](=O)[O-] 3165586 HDRRVOPVZZIUQH-UHFFFAOYSA-N 473.506 5.740 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 3771697 WATKWQKKNJBVOB-FQEVSTJZSA-N 485.653 5.974 30 40 JKEB biogenic CCCCCCCCCC(=O)O[C@H](C)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21 8386104 QWHXCAADHKWWPH-GZSUAHBPSA-N 493.757 8.118 30 40 JKEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 8440098 FPQSBUHEOIJATM-MUUNZHRXSA-N 499.607 6.085 30 40 JKEB Cc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C[C@H]1CCCO1 8879150 LWRBUPOZHURBBA-QNRHPTBZSA-N 472.010 5.096 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8894320 OOMIDMCECYYQMF-HSZRJFAPSA-N 488.565 6.023 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 8987705 LEXPCQUSXLQCKQ-JOCHJYFZSA-N 497.016 6.328 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 8996588 MJDRNZBNSYHWGG-NRFANRHFSA-N 487.339 5.862 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(Br)c1)c1ccco1 9123466 XXXHOULYSRSLEN-SFHVURJKSA-N 499.317 5.574 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(OC(C)C)cc1 9357563 RDQCIVDIVFLDMT-XJFCNFDWSA-N 480.608 6.703 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n(Cc2ccccc2)c1C 9608463 UDFJMAKKBRLRLX-UHFFFAOYSA-N 482.613 5.214 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 9635900 RGPLZVQNNBDYQI-QXNWPYRLSA-N 488.562 7.036 30 40 JKEB C=CCn1c(SCc2csc(N(C(C)=O)c3cccc(Cl)c3)n2)nc2ccccc21 11650578 HELPBVNBRVZJEL-UHFFFAOYSA-N 455.008 6.309 30 40 JKEB N#C/N=C1\NC2=C(CCC/C2=C\c2ccc(OC(F)F)cc2)[C@@H](c2ccc(OC(F)F)cc2)N1 12558591 IQVFOKXIRKXWTA-ZRNYNZGJSA-N 472.442 5.482 30 40 JKEB Cc1cccc(/C=C/c2cc(-c3ccc(Br)cc3)n3c(nc4ccccc43)c2C#N)c1 13027239 FGVZWOGCZDXMDJ-MDZDMXLPSA-N 464.366 7.268 30 40 JKEB Cc1cccc(F)c1C(=O)/C=C(/O[C@@]1(C#Cc2ccccc2)Cc2ccccc21)c1ccccc1 13407616 SRNWPJYJJSSVAL-OUXZYKPHSA-N 458.532 6.878 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1/C=N/Nc1nc2ccccc2s1 13750536 OPIOSFMNLJODBA-BRJLIKDPSA-N 458.421 6.462 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14133320 ONGHXRAYMSBJJD-UHFFFAOYSA-N 497.835 6.043 30 40 JKEB COc1cc(-c2cc(/C=C/c3ccc(Cl)cc3)n3c(nc4ccccc43)c2C#N)cc(OC)c1OC 15910912 LPIIMMPRKBWBQR-JLHYYAGUSA-N 495.966 6.876 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(Cl)cc2)OCO4)cc1OC 18199977 QXUHITFRZLABJI-CBZJRKILSA-N 489.955 6.044 30 40 JKEB COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 19881115 DNUFETBHRMAFEB-RNWIMVQKSA-N 495.575 5.506 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1 19892293 VRSQPJPADYNZPN-ZTQUAGCESA-N 489.612 5.716 30 40 JKEB C=CCc1ccccc1OCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 27984022 PMSDDTGHLBHSFQ-UHFFFAOYSA-N 495.582 5.097 30 40 JKEB CCCCC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)c1 38179865 NVURCISYZXUNEO-WPWMEQJKSA-N 465.391 6.625 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(N)c1[C@H]2c1ccc(O)cc1 44973593 OIHZHVQLKHEARG-FQEVSTJZSA-N 458.587 5.257 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(Cl)c1OCC 96793086 XMPYAEIJPUOICD-PXFLKNCJSA-N 460.983 5.388 30 40 JKEB CC(=O)Nc1ccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc23)cc1 100070207 HUBCFIPDJOWNHT-OKCVXOCRSA-N 498.991 7.636 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 102368933 CEGHKIWCWWHDSH-MOBKVPTQSA-N 493.357 5.258 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 102891257 SFIDVHMFICGNCV-HOGKFDNTSA-N 480.948 5.569 30 40 JKEB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)C(=O)NC1(C#N)CCCCC1 103139089 XCXORZFFKUXTPE-ORKPOYISSA-N 469.541 5.203 30 40 JKEB CCO/C(=N/c1ccc(OCC)cc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1 104229424 MBAGVOTZDUJBPE-YCNYHXFESA-N 467.634 7.835 30 40 JKEB C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)[C@H](C)C(=O)O 257496381 NRYFNXVGUMXREY-PGUBCOSRSA-N 486.737 6.761 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC 408536670 AHEQTJSVWOMUSM-PTGBLXJZSA-N 494.588 5.500 30 40 JKEB Cc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)cc1 408568709 IKDCQCCBDURKPM-VWLOTQADSA-N 485.569 5.445 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1F 408595738 MYSCYPSHLRCWJX-UHFFFAOYSA-N 475.387 5.380 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(Br)c1OCc1ccccc1 408666195 PAJQHAXLEBXSGV-NTEUORMPSA-N 467.359 6.332 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2cc(C)cc(C)c2)c1C 408794220 IIGNFWAOVJEALC-VWLOTQADSA-N 452.554 5.452 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408871214 YLMQQQNAGAXCEI-PRXIOXKPSA-N 455.023 6.921 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1F 408896696 ZBVFIJLRHYGGQB-UHFFFAOYSA-N 475.560 5.847 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC#N 408906135 HNYIPKFMQLEIGK-XYBSPTCRSA-N 469.566 5.963 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C)cc1 408909506 DHXLBEZQOVTLGY-ZDGMEELJSA-N 471.409 7.576 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)N1CC 408913764 RLOQVCVOJVPBGI-BQDPPGCGSA-N 490.600 6.600 30 40 JKEB COc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408936338 FPWBJHHDMHPXQL-UWVSWQBNSA-N 459.387 7.035 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3cc(Cl)ccc3O)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408941409 VSQVODHNFHMJQD-AVXIRIOFSA-N 494.956 5.557 30 40 JKEB COC(=O)c1ccc(Cl)c(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)c1 408965539 IMWDNKKKFXNWHZ-LGJNPRDNSA-N 453.878 5.163 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c(OC)c1 409081835 QRWNFYWJQOWARD-FBZXEHFWSA-N 476.642 6.919 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(Br)cc1 409095568 HWWJJDRIFUFLPQ-LUOAPIJWSA-N 480.284 5.897 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl 409201855 OFWNXPRAVCASMT-UXHLAJHPSA-N 470.956 7.209 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1Cl 409213537 PPNSFEPOSGXOME-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)SC1=Nc1ccccc1 409241216 JMOZOJOXCCFWHQ-MQIBBLKQSA-N 485.584 6.079 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 409364353 WLBHEJPVEHBQJZ-UHFFFAOYSA-N 473.067 5.844 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1OC 409380111 IETILTBENGYQKI-WBILBPDKSA-N 470.978 7.336 30 40 JKEB CCCCN1C(=O)/C(=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 409388569 MOZMCTJIUKZGJX-PWBFVMSASA-N 481.621 5.876 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)cc1Cl 665780 HBMGMFGPEBQAHF-UHFFFAOYSA-N 490.987 5.367 30 40 JKEB COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 717661 GGPVWUFBIMLXHP-CJAUYULYSA-N 463.599 5.604 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(O)nc(SCc3ccccc3F)nc1N2 959819 IYPUNAXQSOHKMI-LJQANCHMSA-N 478.505 5.086 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(Cl)c1 1409584 OXZYGFKXDFQNSL-ONOMSOESSA-N 471.000 6.959 30 40 JKEB CCOc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 1440487 OLSKYMULWOHUED-PRAQEBQASA-N 462.549 6.406 30 40 JKEB CCOC(=O)[C@](C#N)(CC(=O)OC)C(c1cccc2ccccc12)c1cccc2ccccc12 1673208 PVHXXLYKLPCPSS-LJAQVGFWSA-N 451.522 5.761 30 40 JKEB C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 1837293 RPOYVPBNPSUACF-AREMUKBSSA-N 453.567 5.879 30 40 JKEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 2077145 INXFLIDUDRTFAI-DHRITJCHSA-N 479.385 5.202 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CSc3ncnc4sc(-c5ccccc5)cc34)c2C#N)C1 2087897 DFSYFMVHIGEUCE-AWEZNQCLSA-N 476.652 6.147 30 40 JKEB CCn1c2ccccc2c2cc(/C=N/n3c(-c4ccc(C(C)(C)C)cc4)n[nH]c3=S)ccc21 2330973 GSGOOOFYNCQUBK-OGLMXYFKSA-N 453.615 6.915 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1 2333321 KCOLLZFGXJKOOX-UHFFFAOYSA-N 471.561 5.271 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Cl)c1OC 3766380 DFXCBSANEVFRGL-VULFUBBASA-N 461.027 6.111 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)nc1 4048020 HECQSXXXKWTKCQ-PGGKNCGUSA-N 496.148 6.084 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(-c2cccc(Cl)c2)o1)c1cccs1 6143994 KJVZLRQOJIRJDE-QGZVFWFLSA-N 469.931 5.296 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 8451016 XWSWFCXSEXKTCE-MRXNPFEDSA-N 479.646 6.703 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3F)C2)[C@H]1c1ccccc1 8737921 MDGRJMPMLUDARI-SONOPUAISA-N 484.527 5.591 30 40 JKEB COc1ccc(/C(=N\OCCOc2cccc(C(F)(F)F)c2)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 8857120 NWLBRXXIAZHDNK-MEFKRWKSSA-N 499.485 6.046 30 40 JKEB N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1ccccc1)CCCC2 9019120 NCRYBNQLEBRTOB-UHFFFAOYSA-N 463.400 6.237 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(Cl)c1)c1ccco1 9066596 QDJLMTYHBATSHD-SFHVURJKSA-N 454.866 5.465 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3ccc(OCc4ccc(F)cc4)cc3)n(-c3ccccc3)n2)cc1 9553934 NQDMSNKUPNZQBM-UZWMFBFFSA-N 461.540 7.316 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)c1c(F)cccc1F 9703548 AXVLJPILSMGXLT-UHFFFAOYSA-N 457.546 5.594 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 9969593 NXAMLSYOQJPXDS-XMMPIXPASA-N 479.960 6.234 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O)c1ccccc1 11869164 VHCOIJNRKXHLBM-RISWYLRJSA-N 460.482 5.003 30 40 JKEB biogenic CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1OC 12194678 MRNQPVFXKIPOEN-JZZXMACJSA-N 467.635 5.381 30 40 JKEB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(CCC#N)c4)c3N2)cc1 12847219 VMLUZPANTWVIQZ-NHCUHLMSSA-N 453.468 5.560 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1nc2ccsc2c(=O)[nH]1 13058764 IENLGJDOHSHECZ-UHFFFAOYSA-N 450.492 5.291 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2CCc2ccccc2)cc1 13546932 XBQIUYGPPYLNIS-NKXCCORXSA-N 472.566 5.305 30 40 JKEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 14133288 AKNHGTIKUIFJSS-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB CC1(C)CC(=O)C(=CNc2ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc2)C(=O)C1 16577624 WJTZNHFDCIZWBS-UHFFFAOYSA-N 481.552 5.445 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1 16732503 YZASAXIFMNWWTL-SANMLTNESA-N 476.617 5.295 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(-c3ccccc3)cc2)cc1OC 18198417 MQKDGAIKVMAJRX-DFHRPNOPSA-N 478.552 5.378 30 40 JKEB CCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1 21722053 SNJJQZFBFOZVRE-HHHXNRCGSA-N 457.599 5.930 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2sc(C)c(C)c2c1=O 27231977 NGVUZIXQMNVGKK-UHFFFAOYSA-N 498.714 6.536 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 97949625 FIVNMUIWWZALNS-UHFFFAOYSA-N 472.676 6.370 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2s1)C(=O)Nc1nccs1 100097272 FKZRFGMNDLYFFA-JUCPORTRSA-N 490.635 6.482 30 40 JKEB CCCCCCCCCCCCCCCCNC(=O)Nc1ccc(/N=N\c2ccccc2)cc1 100309877 XBLIRWVXKYDELK-KARKAFJISA-N 464.698 9.705 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1cc2c(c3ccccc13)CCCC2 100690488 MNWIGTIIASJXNM-JGCGQSQUSA-N 465.766 8.775 30 40 JKEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1 101069797 MSSBUFLFOIVJLF-JBCNATCCSA-N 482.761 6.037 30 40 JKEB CCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 101511061 UWLUZRVWMBAUGA-UHFFFAOYSA-N 493.669 7.238 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102486010 YSXJFSOQPMMIFX-AYWGPLOBSA-N 460.961 5.654 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccco2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102504800 ZQEOGFIBKWKZLN-PGVNHDJNSA-N 460.511 5.141 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102715698 RLUOJFZUIOAZFW-JBCNATCCSA-N 489.509 5.295 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102862622 QEUBWQWBBAINCA-JBCNATCCSA-N 497.345 5.161 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102925450 UGCUQDFAOPVILW-ZHHPLPSFSA-N 470.550 5.548 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 102931909 XFNUQMOXKWBZJW-YDJIHCHBSA-N 468.962 5.438 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 102957346 SNPDGRUJCIOMKV-OGLMXYFKSA-N 455.514 5.484 30 40 JKEB CC(C)CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)F)cc1 102961938 YLWZJWXBQIDTIZ-GGQCSGAGSA-N 481.952 5.558 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(OC)c(OC)c1 104374359 HIODYYULIDUGEH-KRUMMXJUSA-N 491.786 7.763 30 40 JKEB O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1cccc(Cl)c1Cl 215723826 XIFXHFVHPYNFPP-OPEKNORGSA-N 450.778 6.523 30 40 JKEB C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12 253588783 SITSZSBBGPBOAT-NEIZAMQPSA-N 453.528 5.898 30 40 JKEB CC(C)N1c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2[C@H](C)CC1(C)C 260564845 FQRDIOZXZCLGCH-OFNOZLENSA-N 488.484 7.386 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2C)c1 408657577 HAZZQKJAQGGSNQ-UHFFFAOYSA-N 466.622 6.650 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccc([N+](=O)[O-])cc1 408736951 FDXGGOXPBCKOTO-DHRITJCHSA-N 478.917 6.037 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408775077 YODDTCJZNLOORD-MFOYZWKCSA-N 494.743 6.707 30 40 JKEB COc1cccc(/N=C/c2ccc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)o2)c1 408819845 UICPDCMJMGFAIQ-RDRPBHBLSA-N 488.609 6.047 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1cc(C)ccc1C 408912762 RIEXQRFKNLMBAC-KIRHYLPUSA-N 471.409 7.494 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2cccc3ccccc23)S/C1=N\c1ccc(C)cc1 408915191 XEHLIQPWNNPWCI-HQAJQCFLSA-N 478.617 7.351 30 40 JKEB Fc1cccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)c1 408943059 RNIQBENJKPWQBT-LCFXPADGSA-N 474.579 7.982 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1 409047878 NOUUPVBCWCEBFX-FXMZOFOKSA-N 479.352 5.616 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br 409059723 NSJRMQGYAQWYOT-XFKFKZEQSA-N 489.391 5.560 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c(C)n1C 409080054 HKXFJFBPDSCGHZ-RYNWWGPNSA-N 451.636 6.128 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)c(C)c1 409202049 OHQANBOHWLVGQG-UVHMKAGCSA-N 485.809 6.796 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)c(C)c1 409211102 KTXQUCAUCUEQQB-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)cc(Br)c2O)S/C1=N/c1ccc(OC)cc1 409232015 NIOWVRQSTQPKIB-FJQPQQQZSA-N 467.772 5.441 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccc(C)cc2C)C2=C1CCCC2=O 409252722 VCRIBJFBKTVYKD-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2C)c1C 409284047 SCBLJAVNBJLRRS-UHFFFAOYSA-N 463.379 5.320 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(N2CCCC2)o1 409287586 WXHVXFTZIWSUCF-UHFFFAOYSA-N 458.905 5.539 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)c1ccc(Br)cc1 409361882 QFXHPQJIEVSCME-UHFFFAOYSA-N 492.439 5.774 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1Cl 409362614 RXHIBEHJXXBLTC-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O[C@H](C)CC 1531264991 PKIFTUCGFNNWGC-NXYZXBHKSA-N 490.829 6.215 30 40 JKEB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 1534690571 AGJPRCSTEKXDHG-SNSGTPJZSA-N 488.709 5.003 30 40 JKEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c1)OCO2 1445303 WZUWVJHSDKIRTA-PGGKNCGUSA-N 456.241 6.189 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1cccc(Cl)c1)C(F)(F)F 2220753 UEVKTNCJOXYBGD-HSZRJFAPSA-N 494.872 5.200 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCCC1)C(=O)[C@]2(NC(=O)CCC1CCCCC1)C(F)(F)F 2417467 WJPLRZACFVVSRI-SANMLTNESA-N 496.614 5.972 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2sc3c(c2c1=O)CCCC3 3245076 BWWJYRPKTVRNBM-GFCCVEGCSA-N 494.469 5.949 30 40 JKEB C=CCn1c(SCCCC(=O)Nc2c(C)cc(C)cc2C)nc2sc3c(c2c1=O)CCC3 3361927 JEWDPPRQHXIKCO-UHFFFAOYSA-N 467.660 5.569 30 40 JKEB C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)C1 8442925 VDIIHEHVGUOXGD-WWOZWPLTSA-N 495.623 7.294 30 40 JKEB C=CCN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2C[C@@]1(C)Oc1ccccc12 8837272 VAFWBYSCBKSCKY-OGBYTVIASA-N 466.581 5.142 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 8845805 IBXFYBIMHUEDCZ-FPTDNZKUSA-N 489.597 5.250 30 40 JKEB CN1CCc2c(sc(/N=C/c3cccc(Br)c3)c2C(=O)Nc2ccc(Cl)cc2)C1 8923791 FXRMTMUKMRJDOW-BRJLIKDPSA-N 488.838 6.155 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@H]12 9044609 RFDKIHZDUCQJAN-KHQAINAVSA-N 495.704 5.816 30 40 JKEB biogenic COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCCCC#N 9234129 LFUBZCLWSQITEQ-CIAFOILYSA-N 499.976 5.015 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 9236295 JKFOMBCLFBBXQB-HXUWFJFHSA-N 475.825 6.281 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 9302176 BVLLDRUWMOXKFG-IUKMQXEJSA-N 474.601 5.494 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N/Nc2nc3ccccc3s2)cc1 9310295 BPFGZIBJJKQZQR-FSJBWODESA-N 483.347 5.992 30 40 JKEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)c1 9942540 RLDUQWQESFHQDI-JOCHJYFZSA-N 487.625 5.580 30 40 JKEB S=c1nc(-c2ccco2)n(Cc2ccccc2)c(=S)n1/C(=N/Cc1ccccc1)c1ccco1 12339595 OWGBJISPDZNHMF-SLEBQGDGSA-N 484.606 6.540 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567801 NUFJCLRMWDKWQU-INIZCTEOSA-N 469.965 5.530 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 13569311 VGKBPRXAXZDNGV-QHCPKHFHSA-N 499.548 5.858 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)o2)oc(-c2ccccc2)c1-c1ccccc1 14186328 JBDYHFWLCPMUGS-UHFFFAOYSA-N 478.533 6.266 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(C4CCCCC4)cc3)c2C#N)C1 14273291 VZTFMMNPTJSUQW-FQEVSTJZSA-N 450.648 6.836 30 40 JKEB Clc1ccc([C@@H](Nc2ccccc2)[C@@H](N=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 16477237 DWXJOKZTKCSZDM-SAIUNTKASA-N 487.046 8.772 30 40 JKEB COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1OC 20196323 DBWHHOHJCXTCGV-XODNFHPESA-N 479.791 6.367 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2c(Cl)cccc2Cl)cc1OC 83960527 GQQDMXXEAWPIMB-MZJWZYIUSA-N 467.356 6.309 30 40 JKEB Fc1ccc(COc2ccccc2/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 100304002 VCURJEGKEWWOTI-OOEWDAAOSA-N 460.324 6.426 30 40 JKEB CCOC(=O)CC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366483 JKJGEDWLVPLFJQ-CKVPEBGZSA-N 498.660 5.392 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 101287290 ZLTWRLKYDFLAHE-IUKMQXEJSA-N 454.526 5.396 30 40 JKEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)C(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=C1SCCCCS1 101461066 KPIIVGABXXSDFU-WGDLNXRISA-N 496.566 5.840 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 101503813 LPRWLSDBUZYOJF-HOGKFDNTSA-N 491.341 5.034 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102702059 CACQRJWFTJPLRV-JBCNATCCSA-N 452.894 5.052 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 102857990 CFNVGRBFCMOQAY-JBCNATCCSA-N 498.413 5.249 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102878686 RSNRZQJKGVTMKF-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 103475037 PMLDSAUUCZTYCH-VKGTZQKMSA-N 470.956 7.100 30 40 JKEB O=C1C=C(c2ccccc2)[C@]2(c3ccccc3)[C@@H]1[C@H]1C(=O)[C@H]2C(c2ccccc2)=C1c1ccccc1 103939753 HGWLPGPBSWNKOD-JSXXVPJUSA-N 464.564 6.647 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3cccc(Cl)c3C)NC1=O)[C@H](C)CC(C)(C)N2C(C)C 223603286 VHQWHWKOWALOKF-ZKDCOOFMSA-N 482.093 7.349 30 40 JKEB COC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2C)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 245231285 AVDLOPJYHSRXKS-TXQUNOLYSA-N 462.549 5.237 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)o1 408739886 BKNYTJPHXSSVHD-ODLFYWEKSA-N 484.331 5.817 30 40 JKEB Cc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(C)c1OCc1ccc(Cl)cc1Cl 408859675 YZFLLBRWBXZTNH-FDAWAROLSA-N 475.419 8.361 30 40 JKEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2OC)C2=C1CC(C)(C)CC2=O 408897451 NBSIDZCTPQTIMT-UHFFFAOYSA-N 486.052 6.071 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1C 408913409 QPYMLVKGBRNVDC-ZUJMPGSOSA-N 496.224 5.713 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1Br 408918915 QOOXRTKWLRFZLZ-AQWOHROKSA-N 469.360 5.855 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)S/C1=N/c1ccc(N2CCCCC2)cc1 408929313 WCIBCZDZKBRUAA-SPENCLSHSA-N 457.599 6.561 30 40 JKEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C(=O)N1C 408930433 XACCOEQGVMYUPF-FYCBZXFJSA-N 467.388 5.713 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(C)C 408974171 CYXQRXUZRFHLJL-UHFFFAOYSA-N 452.591 6.130 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccc(Br)cc2)ccc1OCc1ccccc1 408976361 QUCWRCAUKNFZMO-STZFKDTASA-N 478.342 5.771 30 40 JKEB CCOC(=O)Cn1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408977927 ZPPRJPKKBXUVPE-PMERELPUSA-N 478.592 6.667 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)C1=O 408999593 VAWUMFPQIAGZJT-KQWNVCNZSA-N 458.583 5.946 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc1 409020685 SBLUTMIGTDZFHX-PMVOYJCMSA-N 463.784 5.901 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)N(CCC)C(=S)N(c4ccccc4)C3=O)c2C)cc1 409022677 PAAHXVXRVQHDSX-LGUFXXKBSA-N 499.636 5.613 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)sc2c1CCCC2 409062873 CFPMXHJHBQPRSG-IPPBACCNSA-N 474.548 6.981 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409072255 UQKNOSYMUSFNPV-MFKUBSTISA-N 486.933 5.504 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OCc3cccc(Cl)c3)c2C#N)C1 409076527 AJKXUEXTALCMOX-MKCCAMSKSA-N 463.046 7.754 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S/C1=N/c1ccc(Cl)cc1 409077354 FDDJUMZBWOVAQU-USXILQPXSA-N 457.382 7.267 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=N\c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)ccc1Cl 409201885 OLPPIAMPPUNJON-MSYPBOOISA-N 495.044 7.611 30 40 JKEB Clc1ccc(OCc2cccc3ccccc23)c(/C=N/c2ccc(Oc3ccccc3)cc2)c1 409202346 RVABDVPFZBMENG-UZWMFBFFSA-N 463.964 8.615 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409216408 HXEZHNUFMZDRJW-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc12 409277295 AMYCYVXKRRBQIG-UHFFFAOYSA-N 475.346 5.220 30 40 JKEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OC(C)C 409294223 ALIAGSPMTQSXHC-UHFFFAOYSA-N 487.943 6.141 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C 409314103 FCYBDSLRISOWCH-HNNXBMFYSA-N 478.394 5.357 30 40 JKEB C#CCn1c(C)c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409314755 SKCOKIHRKHMNAN-MRXNPFEDSA-N 475.390 5.451 30 40 JKEB CCCCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)c2ccccc21 409388782 NPEKQYJZTKXUHL-BGABXYSRSA-N 492.044 6.800 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)cc1OCC 1531333413 NQLZRTYEMQMEPF-MFKUBSTISA-N 472.383 5.181 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3cccc(O)c3)sc2c1 703121 CWGJFNJCDAHRJF-HSZRJFAPSA-N 482.517 5.839 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 1803280 ZCGIEAXZVFOUFR-OAQYLSRUSA-N 486.703 6.616 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccc(O)c1 2762148 KPRLEQTWOIFKTE-CJAUYULYSA-N 498.044 5.704 30 40 JKEB COc1ccc(N2C(=S)NC(=NCCOC(=O)Nc3ccc(Cl)cc3)C23CCCCC3)cc1 4017212 YAGPBHXHIFUGKT-UHFFFAOYSA-N 487.025 5.393 30 40 JKEB COc1ccccc1OCc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 6177295 JKZGPRRTUCMZQV-YZIHRLCOSA-N 465.614 5.057 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc4c(c3)OCO4)NCC)C2=O)cc1 8396385 VEVLVIZKKNSZEO-HSZRJFAPSA-N 497.617 5.037 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C1=O 8438466 FNYOEMKKUGCUFZ-XYGWBWBKSA-N 496.588 5.989 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OCC)C(=O)N2C)cc1 8438928 CLYJJYZJTVPPGT-ZOVWXIRQSA-N 489.391 5.258 30 40 JKEB C=CCc1ccccc1OCCn1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c2ccccc21 8741340 QAJJFBHILSKQIJ-GGLRMMABSA-N 497.624 5.724 30 40 JKEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(CCCC)CCCC 8763193 MMQVMKLJNDUXAA-OCUMJRHESA-N 471.726 7.566 30 40 JKEB biogenic C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 9042245 MZBVEIDYCNWRKM-KJRGKYITSA-N 477.645 6.436 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(Cl)c1)c1ccccc1 9271275 XCEYMPALRUCDDU-FQEVSTJZSA-N 464.905 5.872 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 9374332 KDLVOPOVKJMMPZ-UPCLLVRISA-N 482.561 5.711 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(C3=C(O)CC(C)(C)CC3=O)c2-c2ccccc2)c(C)c1 9433868 XABAUHFCDFVSHB-UHFFFAOYSA-N 461.605 8.086 30 40 JKEB N#CC1(NC(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)CCCCC1 9590753 RGLUXNMMTNTVOO-UHFFFAOYSA-N 459.449 5.405 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)[C@@H](C(=O)OC)[C@H](C)C4)ccc21 9762527 YBTJRSSOHJZJLW-YZALXGLNSA-N 479.580 6.045 30 40 JKEB Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)c(C)c1 9763271 XZLUMKDFYSRFMI-WNMDNWPKSA-N 461.562 5.603 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1C#N 10119123 IGHICKKXNBJOJH-WKULSOCRSA-N 498.808 6.076 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccccc3)CC1=O)O2 13509981 AAELFPNIHJJWMU-UXPFIZAPSA-N 478.544 6.013 30 40 JKEB O=C(C[C@H](c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 16477316 FWTIDJFJLMPZMZ-FHPVIJFVSA-N 479.623 8.322 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/Nc1nncn1/N=C/c1c(OCC)ccc2ccccc12 16693112 DRECDALAHWSEML-UDUCXQAJSA-N 478.556 5.710 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@@H]2c1cccc(F)c1 17242374 BEBQPLQYRPYWIV-HXUWFJFHSA-N 461.562 5.814 30 40 JKEB CCOc1ccc(OCC)c([C@@H]2[C@H](Cc3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 17611203 SLWBRDIYALSMGX-LOAGWBBBSA-N 475.592 6.128 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 22611934 ILBFQLYDJKWIBY-PIKZIKFNSA-N 471.597 5.933 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1/C=C1\Sc2ccccc2C1=O 32138843 ARTKVOGHFAJGAJ-SXGWCWSVSA-N 452.167 6.106 30 40 JKEB C=CCOC(=O)c1sc(N/C=C2/C(=O)N(c3ccccc3)N=C2C)c(C(=O)OCCCC)c1C 44827063 YGQJNDUXJIOBAF-XDJHFCHBSA-N 481.574 5.075 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@@H]2c1cccc(Cl)c1 44859156 FGVKPFVBKSALDA-JOCHJYFZSA-N 464.928 5.586 30 40 JKEB CCOc1cccc(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccccc2Cc2ccccc2)c1O 59417159 JSLOHEZZXBXCAO-HNSNBQBZSA-N 491.509 7.943 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3O)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201004 WGUYBMWAKFBKQJ-SLJQUXCSSA-N 459.596 6.269 30 40 JKEB O=C1[C@@H](Cc2ccc(Cl)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1Cc1ccco1 100878553 GINICFLKRVNSMD-FRMXWXCUSA-N 458.370 5.663 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 102095369 LIALZRPUYUYBFH-UHFFFAOYSA-N 479.618 7.200 30 40 JKEB CCN1/C(=C2/S/C(=N\Cc3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 102144856 WCNXFTONHNBNTQ-ILRPLKKTSA-N 496.032 6.916 30 40 JKEB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2[C@@H]2CCCC[C@H]2C)cc1 102361214 RXFCJJLHEUHROV-PMAPCBKXSA-N 475.618 5.696 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC(=C(Br)Br)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 118927195 XDDMZNADWGQPRQ-GIDPTUAZSA-N 458.234 5.491 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@@H]3CC[C@]12C 253617469 OGQSCKVJUCZPJK-DURHPRPFSA-N 490.772 9.256 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)cc1 254824173 GPJHJVPMQNVLFT-YYIDSTOFSA-N 486.718 6.670 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260572241 UCIDNXSZWBZQTP-RJMHOZGXSA-N 498.092 6.703 30 40 JKEB CCOc1c(Br)cc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O 408529526 ILPYXMZNTLUQIJ-DHDCSXOGSA-N 482.197 5.502 30 40 JKEB O=C(O)c1ccc(Cn2cc(/C=N\c3cccc(I)c3)c3ccccc32)o1 408543364 QOZCKSZLZMHMQG-KSEXSDGBSA-N 470.266 5.336 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccccc2F)c(I)c1 408588945 CKLKTPAAXMFYSJ-LGJNPRDNSA-N 486.284 5.432 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1Cl 408769131 OMWNTKYDGFBUBC-KKOPTWAASA-N 463.002 6.411 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1OC 408913285 SOEKCIYHWHOEJN-HBWSULCGSA-N 486.637 6.721 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OCC)c1OCC 408934028 KVPJXCNYEWZDHO-STZFKDTASA-N 484.549 5.027 30 40 JKEB Cc1nc(N)c(C#N)c(-c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)c1-c1ccccc1 408976603 BCCMLNYSVPFGST-UHFFFAOYSA-N 486.531 6.818 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(N4CCCCC4)cc3)N(C)C2=O)cc1Cl 409011171 MPOOHYHPXMDCME-HTOVHVOOSA-N 484.065 6.741 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N/c1ccc(Cl)cc1 409077767 GBKWXYYBGZIEED-ZQYDBVKLSA-N 495.019 7.318 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409211502 JODUHRLEQLKYKJ-LGJNPRDNSA-N 487.781 6.188 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1C 409218342 UIEDBRGSPJVXFX-MIFQQCSCSA-N 456.568 5.100 30 40 JKEB COC(=O)[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409295495 OSODDTZZRYLSMH-IBGZPJMESA-N 483.568 5.420 30 40 JKEB Cc1cc(N2CCCCC2)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409306554 PZVDWDIRQGXYEJ-UHFFFAOYSA-N 462.553 5.991 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409341533 FBCJNTAIVGKURI-CQSZACIVSA-N 491.842 5.663 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@H](C)CC)c2ccccc12 1531254656 BLFZJTSRBASGIK-VSWHYLHOSA-N 479.422 6.310 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c([N+](=O)[O-])c1 1531275181 CDSVTKKEXHTBDC-MOSLJXCSSA-N 493.745 5.125 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C)c(C)c1 1531332187 MDWGOGBFTMSFCC-ZXSUQFSISA-N 477.406 5.962 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)cc1 1030286 HUKDFIRKQAPXHL-BHGWPJFGSA-N 451.276 5.745 30 40 JKEB Cc1ccc(S(=O)(=O)N(c2oc(-c3ccccc3)cc2C#N)S(=O)(=O)c2ccc(C)cc2)cc1 1389882 OBLVUBSJDIKEOD-UHFFFAOYSA-N 492.578 5.019 30 40 JKEB COC(=O)c1c(NC(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050160 VKZAEBYJJCAFMK-UHFFFAOYSA-N 498.420 5.215 30 40 JKEB CCCCOc1ccccc1/C=C1\S/C(=N\c2cccc(C)c2)N(c2cccc(C)c2)C1=O 2807337 AQJQBDIWFWMYQD-DSTPSKMHSA-N 456.611 7.291 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2scc(-c3ccc(C)o3)c2c1=O 2886859 MDHCJVPCASULPV-UHFFFAOYSA-N 465.600 5.560 30 40 JKEB Cn1/c(=N\N=C2SC(=N\c3ccccc3)/C(=N\c3ccccc3)S2)sc2ccccc21 8399281 BTWYDZSZOUOUSJ-SZDXVMINSA-N 459.625 6.352 30 40 JKEB N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCC(Cc2ccccc2)CC1 8433315 ORLMRZGNAFXDHH-UHFFFAOYSA-N 452.352 5.347 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OC 8452975 MBWUJYARWKJCMA-RVIYGNEXSA-N 481.799 5.744 30 40 JKEB CC(C)COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 8831577 MNRKIPGPWGQMIY-KRWDZBQOSA-N 469.676 5.932 30 40 JKEB Clc1ccc(CSc2nc3ccccc3cc2/C=N/OCc2c(Cl)cccc2Cl)cc1 8873133 BANOQCSENKCDES-XODNFHPESA-N 487.839 8.038 30 40 JKEB Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1ccncc1 9259032 GOWXGRJGWQFIKV-BUWHHMLQSA-N 450.567 6.298 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3ccccc3N2C(=O)COc2ccccc2)cc1 9429532 RJAPEJAXVQGLQK-SLQAJWMNSA-N 468.553 5.527 30 40 JKEB C=CCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2cc(Br)ccc21 10058825 CBYBMXLKYHOZGT-VWLOTQADSA-N 470.407 5.357 30 40 JKEB C=C(C)COc1ccc(-c2ncnc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1 11866392 JLTNRHXYTKDARJ-UHFFFAOYSA-N 465.269 6.252 30 40 JKEB biogenic CN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)S/C1=N\c1ccc(N2CCOCC2)cc1 12374279 ZTJOPTYFQIPKPQ-AYJRXSIJSA-N 497.418 5.001 30 40 JKEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2Cl)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 12417052 GLSNEHYQXLALIE-LIDWSNAKSA-N 474.316 5.098 30 40 JKEB CC(C)=CCCC1=CC[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)[C@@H](C)C1 12660179 UKMPJDQLLGWRHK-IAHYRBLMSA-N 483.410 5.486 30 40 JKEB biogenic O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1c3ccccc3C2(/C=N/c2cccc(O)c2)c2ccccc21 15133765 OZMCLVGDXHGLSR-HGAPVJMOSA-N 470.528 5.346 30 40 JKEB N#C[C@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2Br)cc1Cl 16095863 WNXMIOUJCYQJGT-QGZVFWFLSA-N 461.768 5.559 30 40 JKEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 19708217 OWSPRVUOAYYUNY-UHFFFAOYSA-N 488.367 5.947 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 20150085 BFAUPUIVOXHUOJ-VWLOTQADSA-N 474.601 5.650 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(C)cc2)cc1OC 22741582 JGTSNALUAOPDSH-AOMKIAJQSA-N 484.478 5.038 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(F)cc4Cl)ccc3C2=O)c2cc(OC)ccc21 28182559 LQWYWWOEPPRANG-KALUYTGESA-N 477.919 6.658 30 40 JKEB O=C(/C=C\c1ccc(Cl)cc1)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 33380896 UOMQZDNFNDKGBD-JYRVWZFOSA-N 474.944 6.244 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1C 33782530 YONALBODYIIYJM-STBIYBPSSA-N 493.523 5.270 30 40 JKEB O=S(=O)(/N=C(O)/C=C/c1ccc(OCc2ccccn2)cc1)c1cc(Cl)ccc1Cl 40153180 KFANHMGVIQOFGD-IZZDOVSWSA-N 463.342 5.326 30 40 JKEB Fc1ccc(CSc2nc3ccc(/N=C/c4ccc(Cl)cc4Cl)cc3s2)c2ccccc12 59488365 NXNGPRCQCZZHOZ-VFLNYLIXSA-N 497.447 8.938 30 40 JKEB CCCCCCCCCCC/C(=N\OC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(C)cc1 100166646 OMKIRBNFCMKUGR-QCWLDUFUSA-N 477.476 9.176 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)ccc1OCc1cccc(C)c1 100312102 WQPYONRAEBZVLF-AGJGHCONSA-N 498.648 7.129 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4ccccc4o3)c(O)c2)c1O 100502203 ZPKQUFBNSRBTOV-WYMPLXKRSA-N 453.292 5.818 30 40 JKEB C=CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(Br)ccc21 100703286 MWIQEKPLHDWLOG-PYCFMQQDSA-N 472.191 5.464 30 40 JKEB C=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(C(=O)OC)ccc21 100874213 OEZPOBKEASWHLM-HYOGKJQXSA-N 479.561 5.632 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccccc4C)c3C)C(=O)N=C2S1 101192965 PKIUNQFWLOBTQE-QFOSJIQNSA-N 461.635 6.382 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 102644949 BKNLREGFAPKCRV-IOUQRVAPSA-N 468.553 5.150 30 40 JKEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2Cl)/C1=C(O)/C=C/c1ccccc1 102649568 MTLPQTQFIAOHDL-XRNAITRYSA-N 459.885 5.221 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102928919 XOBWDRUXCCBFEW-MRJHHRETSA-N 478.932 6.024 30 40 JKEB CN(C)c1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br 103015955 IAEXSGSFAXRQCN-RUZDIDTESA-N 476.418 6.373 30 40 JKEB CCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530550 ZSGTWCWNVZONSC-CMDGGOBGSA-N 494.282 8.277 30 40 JKEB COc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)SC2=S)cc1 113834957 ZQYVNELYDPBLNI-ZVHZXABRSA-N 488.590 5.560 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 248262711 NBYMYOUPDJRGDD-HWPHYOOYSA-N 488.800 8.891 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1cccc(C)c1 408595804 OMURYCVJSIBVPF-RWPZCVJISA-N 479.374 6.158 30 40 JKEB CC(C)COc1ccc(/C=C2\SC(=Nc3ccccc3Cl)NC2=O)cc1Br 408603104 QDTUMNQHSIFSKI-ZDLGFXPLSA-N 465.800 6.029 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C(=O)N1CC 408932106 UCMBVQSDXDSPJV-DBPHPPTCSA-N 489.391 5.038 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)cc1 408934854 DKBCVKSCZAHVSN-NHDPSOOVSA-N 465.962 5.646 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)S2)cc1 408965688 LNIYWCDJIPRGGI-WSDLNYQXSA-N 485.392 6.473 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccccc2F)c2ccccc12 408967310 UUGAEEJOGMJPLN-WSDLNYQXSA-N 496.394 7.027 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3CC)c2C)SC1=Nc1ccccc1 408968606 XVQARENJBLGNKU-NMSBTPMHSA-N 473.642 6.297 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)c(O)c(OCC)c2)C1=O 408999186 SYFDIHODURNMDP-ATVHPVEESA-N 490.375 5.097 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(OCc2ccc(Cl)cc2)cc1 409055124 WIWYGBUPODMOBZ-LQKURTRISA-N 468.409 7.532 30 40 JKEB COc1ccccc1NC(=O)COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1OC 409067410 XZUGSSISLBLGLU-RWPZCVJISA-N 475.570 5.284 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(OCC#N)cc3)c2C(=O)NCc2ccco2)C1 409076553 ALNYGFIOMAIDPW-OPLXADLCSA-N 475.614 6.075 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)O)cc1 409103843 XACJQXRYJAGPGY-KVSWJAHQSA-N 459.424 5.222 30 40 JKEB CC[C@H](C)Oc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409107737 UFCHTHSJIXWFNY-QPDIMOPTSA-N 490.276 6.008 30 40 JKEB C=CCOc1ccccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409282065 NUUKLDAVNXZANY-UHFFFAOYSA-N 451.482 5.265 30 40 JKEB Cc1cccc(-n2cccc2C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409287396 UUOPYNDJQADVRJ-UHFFFAOYSA-N 472.470 6.064 30 40 JKEB N#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409292250 SQFFFKBIUGBHJD-UHFFFAOYSA-N 454.873 5.248 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc2cc(Cl)ccc2o1 409353579 NSSBZGGDCAITSX-UHFFFAOYSA-N 498.033 5.907 30 40 JKEB CCOc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409407400 TZIHKBSXYYDLHH-UHFFFAOYSA-N 493.317 5.015 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c(OC)c1 1531285396 VHXKTLGWXLKLKU-IVWKQIGUSA-N 478.774 5.225 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531384784 LTIRGIHWKJBFJG-JFLMPSFJSA-N 492.760 5.374 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Br)cc2)o1 809165 MDUYVJZDIXWKRI-UHFFFAOYSA-N 495.413 7.109 30 40 JKEB OC(/C=C/c1ccccc1)=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(F)cc2)N1 2256453 CLPQSMUBHOINBD-LMAJSVEBSA-N 471.923 5.777 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2cccc3ccccc23)C1=O 2258683 XWWSASPJWGXJIL-BQYFSVDLSA-N 450.007 6.518 30 40 JKEB COc1ccccc1/C=C/C(O)=N/C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccccc2)N1 2329265 YUSCGHKQYAXBBQ-IGVGMEOHSA-N 483.959 5.647 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)C[C@](C)(CC)OC3 2362069 CXPBFTUUPMRBOQ-QFIPXVFZSA-N 481.470 6.485 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2C1=O 2399977 BWNZDHPRIFCSSF-YUMLRZHGSA-N 453.321 6.753 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)O)cc1 3635443 JDUQKFBKRCLHHF-UHFFFAOYSA-N 488.536 5.491 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl 6015361 VMNFGUWWRMGQRB-NRFANRHFSA-N 457.357 5.609 30 40 JKEB CCCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1 8431757 KGBBKVCENYEZJP-NDEPHWFRSA-N 460.618 6.809 30 40 JKEB O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1coc3ccccc3c1=O)Nc1ccccc1N2 8444237 BLAJZVJXURSIER-CHAGWJKLSA-N 468.940 6.426 30 40 JKEB Cc1cc(/C=N\N2CCN(/N=C/c3cc(C)n(-c4ccccc4)c3C)CC2)c(C)n1-c1ccccc1 8627461 IRLQEQZXMIREPE-MXEGIGMXSA-N 478.644 5.487 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8934704 OTEBIGSETVLMLG-AREMUKBSSA-N 499.611 5.414 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 9008557 ITPWXPXOVMWZHO-VWLOTQADSA-N 498.604 6.601 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc(Cl)cc1Cl 9195289 GJBJZDFIVKLNJI-LUOAPIJWSA-N 484.210 7.012 30 40 JKEB COc1ccccc1[C@H]1C2=C(C[C@@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)c1ccco1 9264323 CADYGYWEDFRXBC-WRHNGFHOSA-N 480.520 6.096 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 9271181 IRZYSVLEULPMPZ-OAQYLSRUSA-N 478.476 5.366 30 40 JKEB COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc3ccccc23)S/C1=N\c1ccccc1C 9597059 RKIMPOMVFQENNC-CWHVSTADSA-N 461.587 5.143 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 9851085 NECBYIYHYIVJLZ-DCBAJMHUSA-N 481.524 5.134 30 40 JKEB O=[N+]([O-])c1ccc(CO/N=C(\c2ccc(Br)cc2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 12957709 GMRXPKUBGDDUFO-KVMWSYRPSA-N 485.765 6.735 30 40 JKEB Cc1ccc(-c2cc(/C=C/c3cccc(C(F)(F)F)c3)c(C#N)c3nc4ccccc4n23)cc1 13527122 NBAIJGAEUZHGEF-SDNWHVSQSA-N 453.467 7.524 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1 14133454 LBBGVXNHAWUQBW-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)o2)cc1Cl 14408523 ZMRXNFAIHGRUSK-KCSSXMTESA-N 462.936 8.458 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(=O)O 15986021 QXGFDTNXNJJRGF-JXKYSLRESA-N 474.538 5.357 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 16161836 FWADZOVDEAKITJ-CBIIRDDDSA-N 489.435 5.575 30 40 JKEB COc1cc(Br)cc(/C=N/c2cc(-c3nc4ccccc4s3)ccc2C)c1O 16311759 NNPMXLIQEXIREG-WYMPLXKRSA-N 453.361 6.499 30 40 JKEB COc1cc2c(c(OC)c1)[C@@H](c1cccnc1)C1=C(C[C@H](c3ccc(OC)c(OC)c3)CC1=O)N2 18199770 NOQHFWPUGDTGQQ-QYBDOPJKSA-N 472.541 5.074 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 34871694 LWDQFSSGUNSNSY-RGVLZGJSSA-N 452.923 5.547 30 40 JKEB CSC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1c1ccccc1 71195179 HOXILOMWCAKQHJ-NRFANRHFSA-N 479.945 5.977 30 40 JKEB CCCCCCCCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1 98043368 QHDDYDOTMXWYBD-XMMPIXPASA-N 451.636 5.857 30 40 JKEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@@H](Cc4ccccc4)c4ccco4)[C@H]3[C@H]3O[C@@]132 100774569 LOSMUTSGWVORLE-SMDRXHRMSA-N 463.618 5.111 30 40 JKEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102577507 YDPAJLCQFIJSRQ-NXLSWJSLSA-N 460.530 5.487 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 102883912 PWGWMQAKPHEMRL-NXLSWJSLSA-N 470.481 5.090 30 40 JKEB O=S(=O)(/N=C(/Sc1nc2ccccc2s1)c1ccccc1)c1ccc(Br)cc1 105775238 UVZRSJYKMQVAAL-FCDQGJHFSA-N 489.441 5.987 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 106707148 KKVFBCJKUPWZPK-MOSHPQCFSA-N 486.387 5.405 30 40 JKEB C[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl 215717398 BHOSIYCUGOVQEG-SUZBBLJPSA-N 464.805 6.912 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1 408596469 ZNIHIATXSDUQTL-KKMKTNMSSA-N 490.184 6.757 30 40 JKEB C=CCOc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1Br 408634594 SCWLUMUNRBBWMP-BOPFTXTBSA-N 492.782 5.670 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 408730781 HUDPRJZUAZTIGP-WEMUVCOSSA-N 456.545 7.349 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 408743691 UJNPLSDQBDFZLT-WEMUVCOSSA-N 487.559 7.869 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(C)n(C4CCCCC4)c3C)S2)cc(C)c1Br 408761154 CKMCOBUMIKBHQT-BKUYFWCQSA-N 486.479 6.881 30 40 JKEB N#CCOc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Br 408776798 ZFTWRIDNSXPPTF-DHDCSXOGSA-N 483.174 5.550 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1cccc(F)c1 408780001 PMSKAFMRNUXPEP-PCLIKHOPSA-N 484.527 5.416 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1ccccc1 408782927 LFLHBGWPAXTYQI-OQJTVLEQSA-N 463.606 6.898 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 408828140 VUIGQCKMIFBBSB-WQRHYEAKSA-N 488.359 5.121 30 40 JKEB CCc1nnc(S)n1/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 408860066 XRVLDBHJSCOFDK-UFFVCSGVSA-N 496.228 5.115 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OCC 408902712 QHLLTLMHDXKSGZ-QGOAFFKASA-N 476.417 5.818 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1C 408915443 YMWOHCDETACULQ-LISDSOCTSA-N 467.388 6.505 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)ccc1OC 408919792 CLGWWAJOJHOMRW-UHFFFAOYSA-N 471.597 5.750 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)S/C1=N\c1ccccc1 408931762 PZBKFGNMZQDASH-BGTPXQLESA-N 473.642 6.351 30 40 JKEB C=CCOc1ccccc1[C@@H]1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccc(C)cc1 409169704 YIYKOQRVAJCMLA-SSEXGKCCSA-N 460.577 6.926 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 409280447 LEPOBNJYVYBARU-UHFFFAOYSA-N 489.348 5.492 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)n(C)c3ccccc23)cc1C(C)C 409283204 QLIRNEKKXNJOKQ-UHFFFAOYSA-N 478.596 6.186 30 40 JKEB CC(C)Oc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409284689 VIIHVCNLEYWLKG-UHFFFAOYSA-N 451.448 5.752 30 40 JKEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2cc(Cl)ccc2O)ccc1O 409335724 XGPGUZMNGNWWQH-YSURURNPSA-N 472.726 5.588 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3c(OCc4ccccc4)ccc4ccccc34)C2=O)s1 409336516 OPTKISCNUFCVKX-TUPFBEPUSA-N 471.607 6.251 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCCC1 409363506 UDQSORQYBBOLSL-UHFFFAOYSA-N 485.506 5.745 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c([N+](=O)[O-])c1 1531347393 BWOHVBDVCVYOHU-ZMOGYAJESA-N 487.354 5.079 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 1531382810 NAHQWAUOOZDLRH-MUFRIFMGSA-N 493.479 5.050 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 1454470 QBFZUYJSSDIWRG-HHHXNRCGSA-N 492.531 5.661 30 40 JKEB COc1cccc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)c1 1459004 GHHAOZBZPUPKGM-NRUKRWIHSA-N 494.635 6.950 30 40 JKEB CC1(C)CC(=O)C=C(N2CCC(CCCC3CCN(C4=CC(=O)CC(C)(C)C4)CC3)CC2)C1 1726791 SQFDHPYMPATTHB-UHFFFAOYSA-N 454.699 6.127 30 40 JKEB Cc1ccc(C(=O)C2=C(N)N(c3cccc(Cl)c3)C3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1 2151278 KDHFSQZCBDNTQB-VWLOTQADSA-N 468.984 6.313 30 40 JKEB N#Cc1c(NC(=O)c2cccc(Br)c2)n(C2CCCCC2)c2nc3ccccc3nc12 2286925 GJJZFRWNTXRAFX-UHFFFAOYSA-N 474.362 5.976 30 40 JKEB N#Cc1c(NC(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 2409475 XTOQXYWRADJNRV-UHFFFAOYSA-N 475.458 5.480 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2 2426048 SVCDVLQCICGDCI-UHFFFAOYSA-N 483.572 5.334 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 2447071 JXPCCIBUOHGCHB-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c1 4044773 RFURWILRNWYWNX-OGLMXYFKSA-N 491.511 5.763 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2C)cc1OC 6444572 VSQCTXDQCRFSQZ-PIKZIKFNSA-N 489.612 5.573 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(c4ccccc4)C3=O)o2)c1 7017210 UNKOTLVVPGXMCS-NQTPETEBSA-N 466.518 6.453 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N/c1ccc2c(c1)c1ccccc1n2CC 8385918 WJWMTVADDTYTCL-RYRBQSRMSA-N 496.636 5.638 30 40 JKEB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccccc1C#N 8396100 CMHXCLJWSLAKOW-VXLYETTFSA-N 487.375 5.353 30 40 JKEB C=C[C@@H](C)[C@@]1(CCCOCc2ccccc2)C(=S)N2CCC3(C[C@@]24CCC[C@@H]14)OCCO3 8655918 IQQSFMMVNDTVMW-IEJAEOBLSA-N 455.664 5.511 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(CC)CC)cc3)C2)[C@@H]1c1ccco1 8818344 LFNSOXOCLMWLJJ-DFXYEROKSA-N 483.612 6.436 30 40 JKEB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 8821237 SGAUADSCVBRQCF-FYJGNVAPSA-N 465.361 7.298 30 40 JKEB N#CCSc1ccccc1NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12 8883624 KSUQYKVBNGCPED-UHFFFAOYSA-N 456.976 5.383 30 40 JKEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cc2cc3c(cc2nc1Cl)OCO3 9291903 ASVFFRGXQZKURU-XKJRVUDJSA-N 482.931 5.606 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 9296700 CQHISDZUEFHLFJ-DEDYPNTBSA-N 469.349 6.104 30 40 JKEB C/C(=N\OCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1)c1cccs1 9434464 BVNQHNLEDZFLPC-OCSSWDANSA-N 465.538 6.207 30 40 JKEB C=CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC)c1nc(-c2ccccc2)cs1 9669458 WVQBTHLYSKVHKQ-UHFFFAOYSA-N 491.642 5.408 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 9973268 BUIZNLBRAKQNKF-UHFFFAOYSA-N 473.739 6.697 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@H]12 12886586 XLALVLYSXISYON-VWOHDZPISA-N 485.668 5.701 30 40 JKEB COc1ccc([C@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4c(C)cccc4C)N32)cc1 14092648 KDAXDSKSDQZDFU-JEOYLNJVSA-N 478.474 5.591 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1 14276442 ASPLLWNMXHBBFT-VIFPVBQESA-N 480.467 6.393 30 40 JKEB Cc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C(=O)/C=C/c4ccc(F)cc4)cc3)cc2)cc1 15135300 XGCLNDFQBGXXMR-RJMQAWTCSA-N 463.508 7.000 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccncc1 16138492 FFLFWVLHKCOWFB-UHFFFAOYSA-N 454.770 5.217 30 40 JKEB O=C(/C=C/c1ccc(Cl)cc1Cl)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 16975982 NXEJLBKKWTUUCU-YRNVUSSQSA-N 454.740 7.051 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(O)nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 17155927 CLFARWCPROCVEJ-LJQANCHMSA-N 494.960 5.601 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 20133523 NSKQTSBNXLRSMS-QFIPXVFZSA-N 452.938 5.006 30 40 JKEB C=CCn1c(Cc2csc(NC(=O)c3sc4nc(C(C)(C)C)nc(C)c4c3C)n2)n[nH]c1=S 23041944 LCFDGPGPMMHIHQ-UHFFFAOYSA-N 499.691 5.345 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)/C(=C\c3cccc(Cl)c3Cl)SC1=N2 25264930 VPIQNXCSSWCVBN-RQGXWYPQSA-N 488.823 7.123 30 40 JKEB CCCCCCCCCCCCCCCCCCSCCNS(=O)(=O)c1ccc(C)cc1 33354694 MHONSKSNZLRWTA-UHFFFAOYSA-N 483.828 8.268 30 40 JKEB C=C(C)[C@H]1CC[C@H]2C(=CC[C@]3(C)[C@H]([C@@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O 33735370 JGNPDWQZTUZFHK-AYGWXUORSA-N 470.694 7.660 30 40 JKEB CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 44859294 QXECTQFZJOIJGJ-VWLOTQADSA-N 486.641 6.132 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)cc2)c1 59475127 SZOGSJWEUCRIDE-AJBULDERSA-N 489.600 7.451 30 40 JKEB CCCCCCCN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(F)cc1 97959634 KPHFMJJDVFFDJE-SBGXGKRISA-N 469.626 5.477 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1 100211841 XCCHPQGUKAWWKC-MOBKVPTQSA-N 479.891 5.282 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)N1c2ccccc2Sc2ccccc21 100306995 PXPSGEPGXAQUEB-UHFFFAOYSA-N 465.747 10.077 30 40 JKEB COc1ccc(O)c(/C=N/c2ccc3nc(S[C@H](C)C(=O)Nc4nccs4)sc3c2)c1 100325127 UURRGJPKRNKWBA-MIDUAYCOSA-N 470.601 5.337 30 40 JKEB CC(=O)OC[C@@H](C)CC/C(=N\O)[C@@H](C)[C@@H]1/C(=N\O)C[C@H]2C=C3C[C@@H](OC(C)=O)CC[C@@]3(C)C[C@@]21C 104068404 VNPROEGGWYTDKO-JJNVXFTISA-N 490.641 5.357 30 40 JKEB O=C(CCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)OCc1ccccc1 143191611 ZFQZNKHKXYJIKF-UHFFFAOYSA-N 473.610 5.798 30 40 JKEB Cc1ccc(NC(=O)[C@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)cc1C 215724663 SUZUZVLOEAFHLB-TYBAKLTESA-N 486.040 7.575 30 40 JKEB CCOc1cc(/C=N\O)cc(I)c1OCc1ccc(Cl)cc1Cl 216826031 BYHMGFVLYRNVNI-ZBKNUEDVSA-N 466.102 5.384 30 40 JKEB COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(/N=N\c3ccc(C)cc3)cc2)C1=O 408537761 XCHPTKBKUMPJCS-JUCCGLNWSA-N 455.474 5.021 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Cl)c(Cl)c4)NC3=O)c2C)c1 408760792 GCLZMSWMKNOSGG-NHDPSOOVSA-N 456.398 6.601 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408818047 MSGXDAJJDWFQKK-XKZIYDEJSA-N 458.612 5.798 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408819343 QEFNDEDAXCEQBG-MTJSOVHGSA-N 455.366 6.464 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(C)c1 408894913 GSEZAWBKDXDQLR-UHFFFAOYSA-N 477.988 5.937 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)ccc2OC)C(=O)N1C1CCCCC1 408915700 ZLZBPLIAQZBHBO-UINIZAEWSA-N 450.604 6.203 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccc(OCc4ccc(F)cc4)cc3)cc1)N2 408940501 OBEFDFDCGASPIO-XZPRDXHGSA-N 488.606 8.290 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1 409209855 JLISFAHNPKTJIN-VULFUBBASA-N 458.783 7.003 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Br 409214724 YFAASURZCZNSHC-STBIYBPSSA-N 476.345 7.710 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)S/C1=N/c1ccc(F)cc1 409243711 XTLVBQMXGUDIII-FOOOUSIWSA-N 480.536 6.176 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1 409313973 DNHRFIZCFYKWBF-INIZCTEOSA-N 470.411 5.980 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409349946 VIEIQIVHKKXAIQ-QGZVFWFLSA-N 498.052 5.463 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409358373 FFOYHDUOHOFDOX-UHFFFAOYSA-N 487.094 6.405 30 40 JKEB N#CCn1cc(/C=C2\SC(=Nc3ccccc3)N(CCCc3ccccc3)C2=O)c2ccccc21 409369496 CCSKXEUNWPNUJB-CQFHQSLKSA-N 476.605 6.402 30 40 JKEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(F)c1 409403908 NMVNATIHYXKHDC-UHFFFAOYSA-N 479.511 5.672 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(C)(C)C 1531311763 DBSCPJVQMWXILO-JFLMPSFJSA-N 499.453 5.485 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 868316 GSYXOWHVSQGVQX-UHFFFAOYSA-N 461.514 6.255 30 40 JKEB CCc1ccc(/N=C2\S/C(=C3\C(=O)N(C)c4ccccc43)C(=O)N2c2ccc(CC)cc2)cc1 2086188 WNVSIACWKPOAQP-OUUGDYHGSA-N 467.594 5.967 30 40 JKEB O=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3 2282002 QIXJBQLHXCUZTC-UHFFFAOYSA-N 459.308 5.417 30 40 JKEB COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1 2418056 AJNRCCCDNGAYMG-MUFRIFMGSA-N 499.596 5.014 30 40 JKEB CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 2426182 WDSSPTJKFDWPSP-UHFFFAOYSA-N 466.607 5.369 30 40 JKEB CCCCCCCCCn1c(O)c(C(=O)Nc2ccc(C)cc2Br)c(=O)c2ccccc21 2590901 KBOUZDOKURHPMG-UHFFFAOYSA-N 499.449 6.781 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cccc3c(/N=C/c4cc([N+](=O)[O-])ccc4Cl)cccc23)c1 2821103 CBILXIWIYKBWAJ-OCHFTUDZSA-N 493.306 7.464 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2nc(-c3cccc(Br)c3)oc2c1 3102954 FDBPVVLFMOZRSM-FOKLQQMPSA-N 472.136 6.476 30 40 JKEB Oc1c(Cl)cc(Br)cc1/C=N/c1cccc(-c2nc3cc(Cl)ccc3o2)c1 3206080 AMAUSVFLDGBMDQ-YSURURNPSA-N 462.130 7.020 30 40 JKEB COC(=O)Oc1c(SCc2ccc(C#N)cc2)cc(O)cc1-c1ccc(Br)cc1 3324316 ZEJCDLNQOGZWRS-UHFFFAOYSA-N 470.344 6.131 30 40 JKEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(C)cc1 6245684 FKXFBPSKUVNQNN-HJOGWXRNSA-N 456.380 5.156 30 40 JKEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccc(CC)cc1 8834240 MJMBEQVLGILQEO-LSDHQDQOSA-N 463.422 5.017 30 40 JKEB COc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 9129348 SSZBAEGXERSWHE-QFIPXVFZSA-N 457.570 5.496 30 40 JKEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1Cl 9235444 LBYMRJOZKQKOJD-IBGZPJMESA-N 472.925 5.344 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C 9270919 SYDJGJWHFFDKIK-SFHVURJKSA-N 459.354 5.850 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9274388 UMZQFVJGUZDNOM-RUZDIDTESA-N 468.553 5.727 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccc(OC)c(OC)c1 9327766 RMUWFAHAGMCGGN-UHFFFAOYSA-N 464.374 5.430 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2OC)cc1 10035368 RXFXFJYCOYHXQV-DNOBIOAJSA-N 451.526 5.469 30 40 JKEB N#Cc1c(-c2ccc(Br)cc2)c[nH]c1Sc1ccccc1C(=O)NCc1ccco1 12788637 QZPGTJDVLYEELB-UHFFFAOYSA-N 478.371 5.990 30 40 JKEB CC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 13143158 UBSJSXRIOHCVHQ-CNDSNSFTSA-N 477.977 5.109 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c(OC)c1 13575909 PHAGLNIXHUPNPY-UHFFFAOYSA-N 470.510 5.759 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C\c4cc(Cl)cc(Br)c4O)ccc3O)nc2c1 15134324 FWAUCEGRTCUNIK-GATIEOLUSA-N 471.738 6.635 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2c(C)nn(-c3ccccc3)c2Cl)C2=C(CCCC2=O)N1 15931515 FYTDARVPSDDDGF-RUZDIDTESA-N 487.991 5.144 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1Cl 16805686 DPAQOVMQXXUAHN-JOCHJYFZSA-N 466.896 5.051 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c(OC)c1 17155023 GESALERPWQKIMG-PLUIPBISSA-N 483.593 6.032 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)cc1 33358513 NVEFSQIIGWPOBV-DGPALRBDSA-N 454.614 7.668 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O 38162647 XYAGFGZCIJRJER-RPPGKUMJSA-N 499.748 5.758 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccc(Cl)cc1 59193874 RKQMUQZNEZLNMU-JFLMPSFJSA-N 477.973 6.446 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1Cl 59399033 PJKJWRPIVYQHAT-ZMOGYAJESA-N 470.869 5.580 30 40 JKEB COc1ccc(N/C=C/C(=O)c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 100363707 NCOWNJRZTQMFIG-OUKQBFOZSA-N 486.933 5.039 30 40 JKEB CCCCCCCOc1ccc(/C=N/Nc2cc(C(F)(F)F)nc(-c3ccccc3)n2)cc1 100615202 VOODIMZHMWSBJG-RDRPBHBLSA-N 456.512 6.958 30 40 JKEB CCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 102056473 HRPHTONRIYNIAN-UHFFFAOYSA-N 461.646 7.882 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 102708127 IPQCYLKUYIPQSD-MRJHHRETSA-N 497.345 5.161 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102799154 FRZBTNXWWOMJBT-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB CN1/C(=C2/S/C(=N/c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)Sc2ccc(Cl)cc21 103627178 PVLGXTXSRUZSGY-QNCBELBMSA-N 498.460 7.168 30 40 JKEB Oc1ccccc1/C=N\N1C(=S)N(c2ccccc2)C(=N\c2ccccc2)/C1=N/c1ccccc1 104311734 KWUIQNODWOOZHT-JIXHOSBQSA-N 475.577 6.294 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OCC)c1OCC 214988761 FPSAAEFOZJEJFK-KGENOOAVSA-N 468.531 5.357 30 40 JKEB CC[C@@H](C(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)c1ccccc1 253498488 BBFUBDKKYGQLFX-VJIYVKHBSA-N 474.641 6.359 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=Nc4ccccc4)N(C)C3=O)c3ccccc32)c1 408540575 ACBAJTSGKFPMSX-CJUPBPKFSA-N 481.577 5.710 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccc(Cl)cc1 408589600 DZCMMSDKMPYPQU-UVHMKAGCSA-N 485.765 6.112 30 40 JKEB CCn1c(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2ccccc21 408692687 SEBBVQWNEBIXCT-WSDLNYQXSA-N 454.284 5.433 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3Cl)c2-c2ccccc2)cc1 408731845 NJMRIKMFHZHLTI-AJBULDERSA-N 477.951 8.124 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1cccc(Cl)c1 408752680 FZQBIDURDGMVNZ-DUPRQXJUSA-N 496.120 7.685 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1cccc(C)c1 408807002 BTSKZPDQZQEYHG-UNOMPAQXSA-N 458.377 5.731 30 40 JKEB C#CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1 408914358 UQLNKPVLVWZEEC-UVUXTFCJSA-N 452.579 5.854 30 40 JKEB COc1ccc([N+](=O)[O-])cc1/C=C1\S/C(=N/c2ccccc2)N(Cc2ccc(C(=O)O)cc2)C1=O 408916952 JJMOVRQDGJZBTB-AMQQTSRNSA-N 489.509 5.106 30 40 JKEB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409009368 DVCJTZWUQFTTQH-SSDVNMTOSA-N 491.906 5.031 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1ccc(OC)cc1 409234577 NXKAJVRIKAOHBN-AOFZEWBLSA-N 462.546 6.037 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OCC)c1OC(C)=O 409294048 NFJRHBWFVSUOKZ-UHFFFAOYSA-N 473.573 5.379 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1C 409313316 OBSNNZVLOMOCFM-UHFFFAOYSA-N 481.438 5.601 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(Cl)c2)o1 409313438 BZEDAUZOLIWFMK-UHFFFAOYSA-N 484.781 6.297 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc(C)c2)c1 409314353 FVEAKPVASKKRHY-UHFFFAOYSA-N 490.401 5.881 30 40 JKEB CCOc1ccc(Cl)cc1/C=N/c1oc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)c1C#N 409341078 CLRZEIMZSOPLJJ-KBVAKVRCSA-N 454.957 7.905 30 40 JKEB CCCCc1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409402124 CYUHEBIHHGBVRO-UHFFFAOYSA-N 474.608 6.696 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccn1-c1ccccc1F 1531109847 WAGYPEQVZJAHSL-WGARJPEWSA-N 467.342 5.269 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cc(F)ccc1OCC(=O)O 2037879484 ZCGDWUWBINMVCO-IJEQNIMCSA-N 498.953 7.260 30 40 JKEB CN1/C(=C2/S/C(=N\Cc3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccc(Cl)cc21 4089419 QNRZVUGOLUANDK-CNPBBGJZSA-N 492.069 6.425 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 8424465 QMMPWTFTTYKVIJ-AREMUKBSSA-N 459.646 7.591 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 8837150 JNSPBYUXOALHNZ-HSZRJFAPSA-N 486.549 5.487 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 8916362 YWQPILYDJWMZCL-AMGIVPHBSA-N 458.602 5.458 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 9008333 GKRVNHNYUPCTKR-LJQANCHMSA-N 466.971 6.103 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccncc3)cc2)c1 9462998 CUKUASDSVUUJTQ-AREMUKBSSA-N 480.520 5.341 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=N/N(c3ccccc3)c3ccccc3)cc2OC)cc1 12651555 KHBAZABTWFRROO-TWKHWXDSSA-N 466.537 6.233 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567932 PMAJTELVECJMGN-QGZVFWFLSA-N 455.938 5.202 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(C(C)(C)C)cc1 13804311 IJSCVJJBCSWWOF-UHFFFAOYSA-N 485.451 5.922 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1[C@@H](C)Oc1ccc(C)c(C)c1 13867854 WHSHRIINRHPRJA-MRXNPFEDSA-N 458.534 5.230 30 40 JKEB Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccc(I)cc1 16268414 AGNQOFDGTAOWAU-XKZIYDEJSA-N 474.371 5.019 30 40 JKEB Cc1ccc(-c2nc3ccccc3[nH]2)cc1/N=C/c1cc(Cc2ccccc2)cc(Br)c1O 16311750 VGZSXYVALZXHIO-OCSSWDANSA-N 496.408 7.348 30 40 JKEB S=c1n(-c2ccccc2)s/c(=N\C(=N\c2ccccc2)c2ccccc2)n1-c1ccccc1 18255907 MTGNIZUYHSUVDH-MGZNUUIQSA-N 464.619 6.738 30 40 JKEB COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 19536286 IAOGZPLCFXJUPB-HHHXNRCGSA-N 489.612 5.830 30 40 JKEB C=C1C[C@H]2[C@@H]3C[C@H]4OC(C)(C)O[C@@]4(C(=O)/C=C/c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 31647557 OQULFLVTKZQDJS-BRGFWFNTSA-N 486.652 6.467 30 40 JKEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)S2)c(C)c1 32116880 CELGVELHWIDWEY-LPYMAVHISA-N 496.013 6.908 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@@H]2c1ccc(OC(F)F)cc1 44858908 HEYJMGSGTJOZQF-JOCHJYFZSA-N 478.499 5.395 30 40 JKEB O=C1/C(=C\c2cc3c(cc2Cl)OCO3)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 100395191 ORYGROLEBMMVPM-UQYJRKKWSA-N 462.958 5.741 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)N[C@@H]1C(=O)N(c2ccccc2)N=C1C 100988554 HVBJINOMJFXXQC-MHZLTWQESA-N 455.687 7.155 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3O)N(C3CCCCC3)C1=O)S2 102152944 KVONKFIXAGJJDO-QDJRPKQISA-N 467.616 5.708 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102540331 SMEGWQWYTGSDNA-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102876043 BZEVNNFCKFMRSS-FZIYRNTBSA-N 499.563 5.039 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 102882511 JLSQMRPUPNEHNW-MRJHHRETSA-N 492.578 5.391 30 40 JKEB COC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 169795730 DWUQMAIUHRSFLJ-UHFFFAOYSA-N 490.134 5.482 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O 253497854 REMKSAJXPGKXIJ-MZBIODGWSA-N 470.570 5.675 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)S2)cc1 408543134 PIYDFCRXJWVWLB-UUYOSTAYSA-N 457.511 5.181 30 40 JKEB O=C1CSC(=N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)N1 408735169 KXPVJAFTDFWZGZ-GEVRCRHISA-N 463.173 5.432 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1 408853785 SAWZUUDFVHDPTD-MSXFZWOLSA-N 471.311 5.176 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCc1ccc(Cl)cc1 408896226 QRWGBJHNIIVCRM-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cn(Cc3cccc4ccccc34)c3ccccc23)C2=C1CCCC2=O 408897359 MUARZVNMYQWIHW-UHFFFAOYSA-N 486.615 6.886 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1ccccc1C#N 408904376 IMOPVLFTPVOSHY-WGOQTCKBSA-N 463.537 5.680 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1C1CCCCC1 408914733 VYSLERCKXMFMQW-GCXIQGEKSA-N 469.994 6.747 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cccn1-c1ccc(C(=O)O)cc1 408965372 KVYGUOOLLKVHHS-GZTJUZNOSA-N 458.326 5.374 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(OCC#N)cc3)c2C(=O)Nc2ccccc2)C1 409088708 XNFVYBCQVIFXKS-YNMSSLRUSA-N 471.626 6.804 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)c(Br)c1 409108781 VYEOTCINNMHBGE-AQHIEDMUSA-N 499.199 5.990 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(-c2cccc(Br)c2)o1 409109210 ZQNKKJLIAORHJJ-AUEPDCJTSA-N 454.202 6.082 30 40 JKEB COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OC(C)C 409276771 WFOKGRKAEFLXSU-UHFFFAOYSA-N 499.611 6.182 30 40 JKEB CCOc1cc(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1C(C)C 409278715 FOPAXGTZSCCIAD-UHFFFAOYSA-N 470.411 5.995 30 40 JKEB CC(C)Oc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409285549 ODZBGWVODOAZAF-UHFFFAOYSA-N 485.893 6.405 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC#N 409294521 ATUQNSPXVWABSL-UHFFFAOYSA-N 498.926 5.646 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccccc1Cl 409336558 PLTQXIMGBLLMRK-HXMYAVBKSA-N 471.003 6.192 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O 710616 MPTQTIYSHCTNCN-JMQGSBJISA-N 472.541 5.398 30 40 JKEB C[C@@H](NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(N(C)C)cc2)c1C#N)c1ccccc1 1806642 DAWJQJYPZFUYMI-OAQYLSRUSA-N 492.648 6.323 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 2186826 JAUBSRHJUJJEPL-MUUNZHRXSA-N 497.978 7.761 30 40 JKEB CCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC(C)(C)OC3 2293401 QSKMNNKXRMGZQD-UHFFFAOYSA-N 470.704 7.060 30 40 JKEB CCCCCCCn1cc(OC(=O)CC(C)C)c2c1nc(CC(C)C)n1c3ccccc3nc21 2340112 AEPNAQLWFGGHGR-UHFFFAOYSA-N 462.638 6.958 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)cc1)c1ccc(Cl)cc1 3146083 GHRKCNAJWYEGHK-OKCVXOCRSA-N 470.887 7.257 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 4105635 AOWOBTLOYMYSRD-KZKDCJJISA-N 451.523 6.144 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3Cl)c2C#N)cc1 6136666 KKYSELSIRHOOSI-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB CCCCCCCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 8425697 OZCLSCQTJRGEPV-UHFFFAOYSA-N 484.666 5.319 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8741036 BEDQLTAIPKMYKP-XMMPIXPASA-N 456.542 5.166 30 40 JKEB COc1ccccc1-n1c(N/N=C/c2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 9042796 FYGCUNCVOBIEQG-RUMWWMSVSA-N 490.607 6.112 30 40 JKEB C=CCc1ccc(OCCn2c([C@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)c(OC)c1 12062199 UJUKQPOJHWKOMA-QHCPKHFHSA-N 499.586 5.508 30 40 JKEB Cc1nc2ccc(I)cn2c1/C=N/Nc1c(Cl)cc(Cl)cc1Cl 12523698 OKWWZXCXOWTVTC-CGOBSMCZSA-N 479.536 5.654 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 12632687 AEJIULYWAKAMRM-AREMUKBSSA-N 493.003 7.429 30 40 JKEB CC(C)(C)c1ccc(-c2nn(CN(CCC#N)Cc3cccnc3)c(=S)n2-c2ccccc2)cc1 12642351 VVVPZISRRBSNIF-UHFFFAOYSA-N 482.657 6.136 30 40 JKEB COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 12659403 TZBYNGNKMRMZJP-HVSCUWKMSA-N 498.667 5.275 30 40 JKEB COc1cccc(-n2c(N/N=C/c3ccncc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 13809923 NCLIRYWDMUIYML-UZWMFBFFSA-N 491.595 5.507 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(F)cc2)OCO4)cc1OC 18199951 WPUNDINSMVEYBN-CBZJRKILSA-N 473.500 5.530 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC 18200019 QFBSGLBMYKGSRS-KWMCUTETSA-N 499.563 5.708 30 40 JKEB N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1 32624597 WWJFUHPOFNTXJV-QFIPXVFZSA-N 471.388 6.071 30 40 JKEB C=CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)Nc1cccc(Cl)c1C 35682621 QVJQDWYRXJEBEH-UHFFFAOYSA-N 477.815 5.355 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(OC(=O)c4ccccc4)cc3)sc2-c2ccccc2)cc1 59484342 COKNGFALKWWWOE-AJBULDERSA-N 489.600 7.451 30 40 JKEB C=C(C)C(=O)OCCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34 65743190 XNJOKDMYYIVABO-UHFFFAOYSA-N 471.578 6.000 30 40 JKEB in-vitro CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c(C)c2s1 72228871 KZCJGDDEZXEUBJ-NPRZVAMDSA-N 479.433 6.824 30 40 JKEB C#CCn1cnc(-c2ccccc2)c1NC(=O)c1cc(-c2cc(C)sc2C)nc2c1cnn2C(C)C 72313381 AHGUSCDIMMXHMV-UHFFFAOYSA-N 494.624 6.107 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(Nc3ccccc3OCC)=NC2=O)cc1 97959609 LSGGTRXUOVPZSY-CLCOLTQESA-N 452.620 6.907 30 40 JKEB CCCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1 98045073 RZQYOCLGIAJKEA-UHFFFAOYSA-N 472.585 7.437 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 101294401 XLTDOURMIYORER-KQAPWQHSSA-N 496.588 6.104 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 102880942 BDIATLVBVUZMLV-HOGKFDNTSA-N 483.351 5.327 30 40 JKEB Cc1nnc(NC(=O)[C@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)s1 215717474 VYLAMUOPWZJLQZ-RAQUAXEKSA-N 480.018 6.118 30 40 JKEB O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1nc(-c2ccccc2Cl)cs1 215720639 RSFKTVVUSQBLDN-KKMKTNMSSA-N 499.448 6.993 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1C1CCCCC1 408741387 PMWHNMQUHFTBNW-MOSHPQCFSA-N 458.425 6.264 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 408843982 OGDCAPMSIBTVMX-VWLOTQADSA-N 485.967 6.051 30 40 JKEB C#CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408846648 YAJWBWDZEOZYKR-FQEVSTJZSA-N 468.336 5.137 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 408873817 XDUHFPBGVOHRRQ-WQRHYEAKSA-N 464.768 5.904 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1CC 408914042 SEEJUIOSVQSNFU-GCXIQGEKSA-N 481.415 6.895 30 40 JKEB Fc1ccccc1Cn1c(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc2ccccc21 408939371 RYUHWKFGQMITOX-CPKFXUNDSA-N 497.617 8.406 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OC 408940464 OAGFTUMPBWRVHH-XOQBKMFYSA-N 452.598 7.370 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1O 408941413 WMQQUJDEULEJKU-LSSBKUKYSA-N 455.514 6.195 30 40 JKEB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)NC(SCc2ccccc2C#N)=N1 408993399 WLKXOMAUOWBZFP-SANMLTNESA-N 481.625 5.471 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)Nc1cccc(C)c1 409075213 XKTRJYVPKOKHTF-MBTHVWNTSA-N 459.571 5.584 30 40 JKEB Cc1oc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)c(C#N)c1C 409147263 XTQBJQJSKLTNHT-VSPBFFAOSA-N 497.554 5.721 30 40 JKEB Oc1cc(Cl)ccc1/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1 409187836 UVUIBCXXUMFJQB-MYKKPKGFSA-N 495.598 6.900 30 40 JKEB C#CCOc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1 409197700 MKUJKYWXKOEHRE-UHFFFAOYSA-N 473.990 5.598 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409200976 KTEBRWIUPKAGPQ-RWPZCVJISA-N 450.966 6.432 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(OCC)c1OCC 409235355 ZVWSDPLIGRMWFF-FYJGNVAPSA-N 484.549 5.027 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)c(OC)c(Br)c2)S/C1=N/c1ccc(F)cc1 409239815 FHIWJPYUKDGEIH-RUWCJYDTSA-N 469.763 5.874 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1ccc(F)cc1 409242545 VROMKQVRYHFBLI-BUFWBFRFSA-N 450.510 6.168 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)S/C1=N/c1ccc(OC)cc1 409249653 VBRJTKDDBQXNJA-JEJOEQLISA-N 473.642 6.850 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3ccc(I)cc3)o2)c(Br)c1 409249791 LLTZWGLNZNFGRN-NHDPSOOVSA-N 466.116 6.373 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(C(C)C)c2C)cc1C(C)C 409289992 QEVKRWZFWSIXIO-UHFFFAOYSA-N 484.644 6.775 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc(F)c2)c(Cl)c1 409293367 KGYUCFWZEIGDGU-UHFFFAOYSA-N 489.978 6.698 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O)cc1 409307252 RVCOVDHUNAJXGH-UHFFFAOYSA-N 479.378 5.278 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(OC)c2)c1C 409313001 AKOYPGRQUDMMSJ-UHFFFAOYSA-N 493.405 5.410 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1 409313977 DNHRFIZCFYKWBF-MRXNPFEDSA-N 470.411 5.980 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409315307 UZIRQAKOHISLEA-QGZVFWFLSA-N 482.422 6.266 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2ccccc2Cl)ccc2ccccc12 409340729 AXBXBKFNOKUKAO-UHFFFAOYSA-N 455.901 5.370 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409359695 NCJDOQKAYIVGQQ-UHFFFAOYSA-N 493.803 6.568 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1cc2ccccc2o1 702990 ADURXANWXMCEDU-HHHXNRCGSA-N 491.499 6.597 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)cc2)cc1 883308 LRXXAANYTHRFMS-PIIWDFAUSA-N 454.526 5.600 30 40 JKEB CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 1438195 IFKLHJQZIMEQNV-OLILMLBXSA-N 470.569 6.082 30 40 JKEB C1=CC(=NN=C(c2ccccc2)c2ccccc2)C=CC1=NN=C(c1ccccc1)c1ccccc1 1599191 BZJGWXDZFSDHFN-UHFFFAOYSA-N 464.572 6.900 30 40 JKEB C=CCOc1ccccc1/C=C1/SC(N2CCN(c3cccc4ccccc34)CC2)=NC1=O 2312407 MGLYUOXMEZMHPV-NCELDCMTSA-N 455.583 5.197 30 40 JKEB C=CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1C1CCCCC1 2620672 LFMOTEMEYYGURU-UHFFFAOYSA-N 463.632 5.769 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nc2sc(C)c(C)c2c1=O 3290476 JKLRSZSFQXXOKT-QFIPXVFZSA-N 491.638 5.742 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(c2ccccc2)CC1 8614944 KBYBQOKHWFYPEI-UHFFFAOYSA-N 460.921 5.365 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1[N+](=O)[O-] 8826691 PEFLACRRHIHKOW-LPYMAVHISA-N 495.944 5.727 30 40 JKEB C1=C/C(=N\c2ccc3c(c2)N2CCN=C2S3)C=C2C1=N[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23 8951162 YEKQMOWNYIAEQQ-JXBVSPPDSA-N 467.642 6.369 30 40 JKEB Cc1nc(SC/C(O)=N/c2cccc(S(=O)(=O)N3CCCC3)c2)n(C2CCCCC2)c1C 9968837 JRDGNLUSDQLEJN-UHFFFAOYSA-N 476.668 5.170 30 40 JKEB COc1ccccc1N/N=C1\C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 12275705 BUGLJYIZAZHEKU-NFFVHWSESA-N 453.527 5.038 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC 12363608 MNMZCTGBKKZXQH-CLYVBNDRSA-N 458.514 5.217 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 12876317 XYULXMLIRWBOTK-ASSKLTECSA-N 497.764 8.037 30 40 JKEB biogenic C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2scc(-c3ccco3)c2c1=O 13014164 YQOGLNMTIZMNBO-UHFFFAOYSA-N 457.964 5.288 30 40 JKEB Cc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)c1cc(C)n([C@H](C)c2ccccc2)c1C 13058999 PRMIPKQSZOQYEU-SSQQOGHWSA-N 472.610 5.505 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1 13880951 AQESHXCDCVFWJE-YVLHZVERSA-N 494.197 6.908 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2c(C)cc(C)cc2Cl)c1 14138971 UUFCBEDTVRUHTJ-UHFFFAOYSA-N 454.979 5.590 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(-c3ccccc3)cc2)cc1OC 18198413 MQKDGAIKVMAJRX-SKCUWOTOSA-N 478.552 5.378 30 40 JKEB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C(\C)c5ccccc5)nc4c32)cc1 20160068 BTBFHJDMTOVIAX-AASFFQPYSA-N 493.523 5.065 30 40 JKEB Cc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1C 21722626 LVLKIOZXAUEHTR-NDEPHWFRSA-N 469.585 6.152 30 40 JKEB COc1ccc(Nc2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)cc1 33324448 SCFWGCMOPGMZAJ-UHFFFAOYSA-N 466.291 5.900 30 40 JKEB N#Cc1ccc(OC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccncc2)c(Cl)c1 58118141 XIARZTBSLXBJPO-UHFFFAOYSA-N 465.900 5.286 30 40 JKEB Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1 59484212 DBSATOODUSMTHO-DHRITJCHSA-N 484.806 7.045 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1 59720453 FKNOVZSDTLYUGO-CTOFZRSPSA-N 451.035 7.555 30 40 JKEB O=C(n1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)F)C(F)(F)F 95537666 OMDCXIHSQZTOAB-UHFFFAOYSA-N 450.101 5.029 30 40 JKEB CC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)=C1C(=O)CC(c2ccccc2)CC1=O 100140013 HUCPCEFWLDASPL-UHFFFAOYSA-N 470.491 5.497 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc2ccccc12 100202159 YEMDLXNUTYJNKA-FVGOYDFZSA-N 457.624 6.780 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 100859863 DMBQCQDTTKTBSE-UOODYVSWSA-N 480.387 5.614 30 40 JKEB CC(=N/Nc1ncc(C(F)(F)F)cc1Cl)/C(C)=N/Nc1ncc(C(F)(F)F)cc1Cl 100916792 DBEAQDSLCBILTJ-KVSDGMATSA-N 473.208 6.097 30 40 JKEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)cc1 102555541 VBSARBPPMGRIJZ-STNVRERYSA-N 468.553 5.497 30 40 JKEB CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 102690376 QELJYEBQQVCLCM-XLJNKUFUSA-N 498.667 8.067 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nnc(C)s4)[C@@H]3c3ccccc3)cc2)c1 102706149 VQZCGGOFJVNEKY-SBXHHDGASA-N 497.576 5.360 30 40 JKEB CCCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12 102818173 IQHLQQMOHUINSH-UHFFFAOYSA-N 474.605 5.935 30 40 JKEB C(=N/n1c(-c2ccc(C3CCCCC3)cc2)cs/c1=N/c1ccccc1)\c1c[nH]c2ccccc12 103460716 ARHAHCXTBIVQDC-NEFLKXJKSA-N 476.649 7.860 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cc(Br)ccc1O 104376669 ABIPBTUKTPGTJE-OOAXWGSJSA-N 498.575 7.434 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OCC 106759494 CTOPOUUGKLMSQK-HKWRFOASSA-N 459.951 5.419 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@@]21C 118927837 AWNANDKDJSTITK-HLQJXOLNSA-N 490.772 9.520 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@@H]3CC[C@]12C 253609077 VMWUKKYHGOSZRT-NESKHNOVSA-N 450.795 9.694 30 40 JKEB C[C@@H]1CCc2cc(F)cc3c2[C@H]1C(=O)C(Cc1c(O)c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)=C3O 299738309 SWWBTISMTYDEKX-VJBOLBCHSA-N 477.507 5.253 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1OCC 408533347 QLRYLMNUZBJNAD-OQJTVLEQSA-N 482.605 6.523 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S1 408738351 KEOQRWJMTNJFFC-QRVIBDJDSA-N 459.958 5.991 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)c(C)c4)c3C)S2)cc1 408762537 OXBGCFBGSULNDT-UCQKPKSFSA-N 494.458 6.619 30 40 JKEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1Br 408803761 ACIFGJCWMBNBQU-YUMHPJSZSA-N 499.474 6.215 30 40 JKEB CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1Cl 408819406 RXYQOSCPCFHTAF-RMORIDSASA-N 464.265 5.256 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)c(C)n1-c1cccnc1 408862490 ZNLIZQAMUOLFFF-CRYDUDPSSA-N 474.605 6.565 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408867610 LPMOMVKTZZXFMF-HIZIJIOZSA-N 470.638 7.421 30 40 JKEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c(C)n1-c1ccc(Br)c(Cl)c1 408931550 NBAUIDDKEFRYBR-RAWMCFOBSA-N 470.720 6.975 30 40 JKEB COCCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)S/C1=N\c1ccccc1 408935269 NCPCLROVJMIRLB-AJGXWLHTSA-N 459.615 6.043 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)cc1 408955033 VJFHQDRMVQZKIO-HZHRSRAPSA-N 475.526 5.464 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1OC 409051999 FRRUBSZFWSYAMQ-UNOMPAQXSA-N 488.428 5.180 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)o2)cc1[N+](=O)[O-] 409060893 ZDGQJSJRXKSRTP-PEOCZFDFSA-N 463.471 5.095 30 40 JKEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 409089976 PNWKRJDHMJTFRK-KIBLKLHPSA-N 481.723 5.984 30 40 JKEB O=C1/C(=C\c2ccc(Sc3ncccn3)o2)S/C(=N/c2ccccc2)N1C1CCCCC1 409094817 FVOURPQBFUDXGT-JUJKJOSISA-N 462.600 6.158 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 409141826 WXEGKNWCYRLWSA-IBGZPJMESA-N 492.330 5.176 30 40 JKEB CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(Cc3ccc(Cl)c(Cl)c3)c12 409147389 WGFSVWRSCWHJDS-UHFFFAOYSA-N 460.360 7.021 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)N2CCc2ccccc2)cc1 409159152 VAQMCVDLBMQUGT-SNEUTOQVSA-N 479.649 7.377 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OS(=O)(=O)c1ccccc1 409207957 DIBWLQIWZWNZQD-PCLIKHOPSA-N 488.403 5.929 30 40 JKEB Cc1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccccc2C)cc1 409214583 YIOYISBOQICYJR-DHRITJCHSA-N 473.208 7.158 30 40 JKEB Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1C 409214827 ZDKSSDCEDBENGC-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB COc1cc(Cl)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409296722 RCYBUBYCZXCGDC-UHFFFAOYSA-N 487.865 5.635 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2cccc3ccccc23)ccc2ccccc12 409345019 KWXJMVTXXJWUTO-UHFFFAOYSA-N 471.516 5.870 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409359553 KFJCLRQORMVPPI-UHFFFAOYSA-N 466.676 5.862 30 40 JKEB FC(F)(F)CNc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1083811664 AFLHZNSFNLYPGL-UHFFFAOYSA-N 473.204 6.143 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC(C)=O)ccc2ccccc12 1531326591 JSIKLIXCJQZLOD-VULFUBBASA-N 478.346 5.072 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCCC2)o1 1531333348 HLMCUUPPEIEXMR-JZCUADNKSA-N 471.399 5.528 30 40 JKEB Cc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1C 724844 NOXQHXDWNPSGGP-MRXNPFEDSA-N 455.889 5.224 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1cccs1 1100549 NCHUXRRNBVZKOJ-SANMLTNESA-N 481.573 6.106 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc(OC)ccc3O)c(C#N)c2-c2ccc(OC)cc2)cc1 2289312 UTOAGIBYBJWQCM-MUFRIFMGSA-N 454.482 5.967 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1OC 2333138 LKKUZUSSKOJCFQ-VEILYXNESA-N 493.515 6.657 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nc2scc(-c3ccccc3)c2c1=O 2622441 LHTTZWVDGOTJAO-KRWDZBQOSA-N 491.638 5.117 30 40 JKEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1csc(Nc2ccc(C)cc2)n1 3381958 ZMWGMGGCJPDTJS-UHFFFAOYSA-N 467.595 5.983 30 40 JKEB CCCOc1ccccc1/C=C1\S/C(=N\c2ccccc2CC)N(c2ccccc2CC)C1=O 8430448 PFAWYVZHVAWFHY-FFKKSUQSSA-N 470.638 7.409 30 40 JKEB O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(-c2cccc(Cl)c2)o1 8820948 RHCRVOGTWZBECZ-WOJGMQOQSA-N 459.752 6.254 30 40 JKEB O=[N+]([O-])c1cc(/N=C/c2ccc(Cl)cc2Cl)ccc1/N=C/c1ccc(Cl)cc1Cl 8925903 DDGCJRBXOWRAHJ-CVWNTLDFSA-N 467.139 7.710 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccc(C)cc4)c3C)C2=O)c2ccccc21 8990895 FCGMYFNCYHZGNY-MFKUBSTISA-N 473.550 5.662 30 40 JKEB Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1 9196670 NUBKLMQMSREUDB-YSURURNPSA-N 451.741 6.086 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)c(C)c1 9360468 KKMCLEKUGXHBIU-IWIPYMOSSA-N 489.666 6.270 30 40 JKEB Cc1csc([C@@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2CCCCCCC(C)C)n1 9466494 RKHFEVUWILTTTB-FQEVSTJZSA-N 482.675 5.737 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nc(O)c1[C@H]2c1ccccn1 9781074 DYBBARRMORWEPH-FQEVSTJZSA-N 479.005 5.724 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nc(O)c1[C@@H]2c1ccccn1 9781076 DYBBARRMORWEPH-HXUWFJFHSA-N 479.005 5.724 30 40 JKEB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)[C@H](C#N)c1nc(C)cs1 9981347 JHEJDRPGYXOSNO-KRWDZBQOSA-N 479.583 5.118 30 40 JKEB C/C(=N\n1c(-c2ccc(F)cc2)cs/c1=N\Cc1ccccc1)c1ccc2c(c1)OCCO2 12660948 BQAQAOPRFVFUBN-LSMUJTORSA-N 459.546 5.500 30 40 JKEB N#Cc1ccccc1OCC(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13149891 IWUNAULJWIIGMJ-LJQANCHMSA-N 498.402 5.035 30 40 JKEB COc1cccc([C@H]2CC(=O)N(c3cc(Cl)ccc3C)C3=C2C(=O)CC(C)(C)C3)c1OC 13567844 QNRURMVRROJIRX-GOSISDBHSA-N 453.966 5.829 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccco1 14060095 DMLXVMSEFWCVQF-OAHLLOKOSA-N 481.647 5.539 30 40 JKEB C=CCn1c(SCc2csc(COc3ccc(F)cc3)n2)nc2cc(Cl)ccc2c1=O 14672133 MACPZPBHYHLPDH-UHFFFAOYSA-N 473.982 5.703 30 40 JKEB Oc1ccc(Cl)cc1/C=N/Nc1nnc(N/N=C/c2cc(Cl)ccc2O)c2ccccc12 17418272 LYNRRHLPROYOSF-KOZSXFMUSA-N 467.316 5.240 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2c[nH]c3ccccc23)cc1OC 22748731 KDUCIIHGOKVISG-YRVHBCJASA-N 490.563 5.951 30 40 JKEB COc1cccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3ccc(C#N)cc3)C[C@H]2C(C)C)c1 30881993 SVXNUJZDPRSFLP-DPZBCOQUSA-N 488.632 5.249 30 40 JKEB biogenic,in-vitro CSC1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)N1c1ccc(C)c(C)c1 32818813 SRWBQZJZNBZPGG-DEOSSOPVSA-N 460.574 6.479 30 40 JKEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1Cl 66088894 GKZFIHIFBWBIGJ-HXUWFJFHSA-N 464.345 5.007 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3cc(C)c(Cl)c(C)c3)c(C)c2s1 72228850 FBKIQCLCXCMWLX-DICXZTSXSA-N 459.015 6.399 30 40 JKEB CCCCCCCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 97995492 DAPZRURVFGTNPW-JOCHJYFZSA-N 471.598 5.136 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc4ccccc4c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201262 MKASYKAWKIMOIF-GROPNIIDSA-N 493.657 7.717 30 40 JKEB CC1=C(C(=O)O[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O 100926907 BHJQVNMWKZBCQV-NZQNVTPESA-N 498.579 5.921 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 102711101 JVAHFOBQCCORCJ-HOGKFDNTSA-N 490.537 5.095 30 40 JKEB N#C[C@]1(Cc2ccccc2[N+](=O)[O-])c2ccccc2[C@H]2[C@H](N1C(=O)c1ccccc1)C2(Cl)Cl 102941082 QAXWGDLYEBWLFZ-WPFOTENUSA-N 478.335 5.352 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O 104376637 YFUKGTPRKCETDC-LHLOQNFPSA-N 464.676 6.580 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C\c5cccc([N+](=O)[O-])c5)[C@@]4(C)CC[C@@H]32)C1 118932576 NJTDPGNBYCUNCW-NAXUJMKCSA-N 491.628 6.688 30 40 JKEB C[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 215724486 MPWWHMPWSGXBFF-LVFQZMIASA-N 495.073 6.663 30 40 JKEB Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=NN(c3ccccc3)c3ccccc3)cc2)cc1 256081117 WCVWLLLVYFDRTB-UHFFFAOYSA-N 467.616 8.945 30 40 JKEB C#CCOc1c(Cl)cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1OCC 408634769 UGTKNYBSFZBIAA-PDGQHHTCSA-N 490.368 5.407 30 40 JKEB COc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c1O 408725393 HUUAFAWNRZPTSP-VDJWSQCXSA-N 487.419 6.100 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)S2)cc1 408752349 HXSZDXKBJJPYRU-ODLFYWEKSA-N 484.331 5.817 30 40 JKEB O=C1C(=Cc2cc(Br)cc(Br)c2OCc2ccccc2)C(=O)c2ccccc21 408811642 LSDGGHGNYMIISD-UHFFFAOYSA-N 498.170 6.253 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1cccn1-c1ccc(Br)cc1 408848114 PGRWTMCWDQNUJI-PDGQHHTCSA-N 458.768 5.785 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)S1 408861023 LAHKJIVKKXLWMV-MYYYXRDXSA-N 472.013 7.101 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1OC 408894136 DROPKPYFIIHGNO-UHFFFAOYSA-N 477.988 5.971 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OC(=O)c2cccc3ccccc23)c1 408895366 MNUUPNWXQVOZSH-JLPGSUDCSA-N 484.964 6.604 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc(OCC)c1O 408911194 ZCZXACCAIZNHKH-ZFLQCZSUSA-N 484.621 6.885 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(OCc3ccc(F)cc3)cc2)sc2c1CCCC2 408915886 RKJRQGSHNMRXKD-MNBJERMJSA-N 484.596 7.348 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)c(OC)c1 409020212 ZWEJFGFNDDGFBD-STBIYBPSSA-N 476.642 7.044 30 40 JKEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccccc1F 409046999 STWXWPSBUAYZES-JNNAGZRYSA-N 490.778 6.171 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CCC)C2=O)cc1OC 409082333 IYGBRQCUXSZLQL-URWIEHKQSA-N 475.397 6.028 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c2C#N)C1 409085015 YOXXVHHYLIGYBT-HWDKICEFSA-N 467.978 7.343 30 40 JKEB Cc1ccc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)c(Br)c1 409095035 GLLLFSKGUJYWGC-VROXFSQNSA-N 468.229 6.391 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409100834 VICHTEDFIZNOFK-KIBLKLHPSA-N 477.355 5.164 30 40 JKEB C=CCOc1c(Cl)cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OCC 409200631 IRXZTNOKUIVOGK-FOCLHDTISA-N 457.039 7.138 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1 409217034 QYTNJFHTIPOISJ-BUVRLJJBSA-N 458.377 5.838 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)o1 409238998 YEVKMSUWGAZDRT-RGVLZGJSSA-N 469.906 5.717 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)S/C1=N/c1ccc(F)cc1 409243972 ZWOLCMNCVZIDSA-UCGGZGCLSA-N 488.415 7.164 30 40 JKEB COc1ccc2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409296626 IULQIPZUSZJVGJ-UHFFFAOYSA-N 450.336 5.326 30 40 JKEB Cc1ccccc1-n1cccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409302515 FDVAMEFXNXPELC-UHFFFAOYSA-N 478.939 6.444 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2C)c1C 409311312 FVWAEDADPGEIEY-UHFFFAOYSA-N 491.433 6.100 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)SC1=S 409326373 BBLITDTWLFMARS-YVLHZVERSA-N 466.462 5.793 30 40 JKEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1ccc(Cl)cc1Cl 409327738 MDYFORWNLJJTPN-AFPJDJCSSA-N 455.388 5.165 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 1531385653 XBQGASKKQBETKR-FDAWAROLSA-N 499.530 5.857 30 40 JKEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 707382 QNFZLXMQWXDJRV-URFUVCHWSA-N 495.884 5.283 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1c(-c2ccco2)nc2ccccn12 1021814 QLMIBXZXSGXWNT-UFFVCSGVSA-N 461.113 5.576 30 40 JKEB CCOC(=O)c1sc2c(c1NC(C)=O)CCC(/C=N/C(C)(C)C)=C2Sc1ccccc1 1435457 NPOJVOPAMDLXOR-AFUMVMLFSA-N 456.633 6.202 30 40 JKEB N#C[C@H](C(=O)CCC(=O)[C@@H](C#N)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl 1613711 BMHOWYBMWBNCMS-VXGBXAGGSA-N 454.140 6.133 30 40 JKEB C=C(CC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)C(=O)O 1670627 BXSFLRNPAFZVJD-UHFFFAOYSA-N 463.537 5.993 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1S[C@H](C(=O)O)c1ccccc1 1807353 HGZWCKAFRVXVHA-QFIPXVFZSA-N 462.983 6.920 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(C(C)(C)C)cc1 2454267 HTRNQMSCJDMNKF-UHFFFAOYSA-N 474.552 6.178 30 40 JKEB CCn1c(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 3504435 PICINECDXYKFFO-HNNXBMFYSA-N 474.417 5.699 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(F)c2)cc(OC)c1OC 4036156 FCZJVVSBRTZKAT-XGCWNURASA-N 474.532 5.831 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccccc1F 6196171 QWXGJALRFKHUSS-AREMUKBSSA-N 499.538 5.545 30 40 JKEB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8821020 GRNPTEHBIPNBTD-LPYMAVHISA-N 465.361 7.298 30 40 JKEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9008593 COZQRAMBOIAJOC-NRFANRHFSA-N 488.496 5.005 30 40 JKEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(OCc2ccccc2)cc1 9264799 RAXNWXNQOZQGBB-NJZRLIGZSA-N 465.597 6.260 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H]1c1cccnc1)c1ccccc1 9411510 QMSRBNRETUAXDH-HXUWFJFHSA-N 486.578 5.008 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccco2)cc1C 9462644 VJHXMWOOWBDFIM-JOCHJYFZSA-N 474.538 5.606 30 40 JKEB CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1OC 11690596 UQEWBPDFAFPDSH-BSKSBMDWSA-N 495.689 6.161 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1cccc(OCc2ccccc2)c1)OCO3 12349614 MTFMHSHTABYFME-HHHXNRCGSA-N 453.538 6.195 30 40 JKEB C[C@H]1CCCC[C@H]1NC(=O)CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12619522 XTFJRMNABBQOSG-KCMSNZSSSA-N 486.612 5.890 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 12951681 ICSWZTZNFSNFLQ-YAJIUUFBSA-N 484.335 6.096 30 40 JKEB N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCN(Cc2ccccc2)CC1 13778651 UXUHFGHTEQCYSG-UHFFFAOYSA-N 450.542 5.114 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(F)cc2)c2c3n(c(CNc4ccc(Cl)cc4)cn13)CCCC2 15022067 QZXUYTDQWUUIKF-UHFFFAOYSA-N 493.051 6.600 30 40 JKEB CN(C)c1ccc(/C=N/c2nnc(/C(=C/c3ccc(N(C)C)cc3)c3ccc([N+](=O)[O-])cc3)s2)cc1 15219127 RUZYELKVEURXJA-KWCUBGNDSA-N 498.612 5.918 30 40 JKEB CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(-c3ccccc3C(=O)O)o1)Nc1ccc3ccccc3c12 16578024 ZHDQSTJVQXEQFD-MUUNZHRXSA-N 463.533 7.108 30 40 JKEB Cc1c(/N=C/c2ccc(OC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)c(=O)n(-c2ccccc2)n1C 16790773 RRUOEBLHZFRHBJ-YEOGQYGGSA-N 498.410 5.732 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(OC)cc4)c3C)C2=O)c2cc(OC)ccc21 28182558 FBBNYTSTQSRLSV-VYYCAZPPSA-N 469.537 6.182 30 40 JKEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2C)=N1 57401695 JLMWLHPZTNYFQU-UHFFFAOYSA-N 463.390 5.224 30 40 JKEB N#C[C@@H](COC(=O)CCc1ncc(-c2ccccc2Br)o1)Cc1ccc(F)cc1 58023054 VLBMJCFVDLEMEX-INIZCTEOSA-N 457.299 5.101 30 40 JKEB CCCCCCCCCCCCCCCCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n12 96021528 SJAGJCHVIFZDBN-UHFFFAOYSA-N 474.737 9.376 30 40 JKEB CCCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)=C1C(=O)CC(c2ccccc2)CC1=O 100140282 CZQAEOANQXALJA-UHFFFAOYSA-N 498.545 6.277 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3Cl)N(c3ccc(O)cc3)C1=O)S2 102151569 XAXGVZHTWSCWRP-NPGCFZLRSA-N 496.013 6.233 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 102486435 UEIAWULNEOUWDL-AIKCTZLLSA-N 494.374 5.939 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)ccc1OC 102585843 PZPOKGUPSJIURG-HSHJPCDPSA-N 472.610 6.249 30 40 JKEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)nc1C 102928788 JVEONSGGJLWZER-JBCNATCCSA-N 490.581 5.378 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=O)n1c2ccccc2c2ccccc21 104051364 HNDSRGOLSSRTRX-UHFFFAOYSA-N 462.722 9.614 30 40 JKEB CCOC(=O)c1ccc(/N=C\c2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)cc1 104290502 KTCVSODVBJGAAV-USHMODERSA-N 475.570 5.031 30 40 JKEB Oc1ccccc1/C=N\N1C(=S)N(c2ccccc2)C(=N/c2ccccc2)/C1=N/c1ccccc1 104311737 KWUIQNODWOOZHT-PTOORQFUSA-N 475.577 6.294 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O 118916149 SUURMYYZEKZULM-KNHIVRSLSA-N 462.552 6.551 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C(=O)N1CC 257173592 RMQRCHSYJSNTNW-SNBOGDPUSA-N 488.993 5.328 30 40 JKEB Cc1ccc(COc2ccc(/C=N/OCc3ccccc3C#N)cc2I)cc1 408588573 BWYXTLKSHNZSIP-VULFUBBASA-N 482.321 5.601 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)c1 408593011 NXSRKHGCJIDLET-JFLMPSFJSA-N 491.341 6.640 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)c([N+](=O)[O-])c1 408737916 JZZJKKYYFIUPAR-WSDLNYQXSA-N 471.267 5.291 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OC(=O)c2ccccc2Br)cc1 408760159 SOUWEVBXTKNJKA-ZHZULCJRSA-N 479.355 5.560 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC 408814810 HTJRGWXOQALDID-AQTBWJFISA-N 460.349 5.654 30 40 JKEB Cc1c(Br)c(/C=N/c2ccc3ncccc3c2)c(C)n1-c1ccc(Br)cc1 408851293 XJRGJRXZECGOKX-LGJNPRDNSA-N 483.207 6.918 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 408899076 SOECZQBFTLXASP-UHFFFAOYSA-N 493.647 6.584 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1ccccc1Cl 408908756 CYTIXWZBKJPJOJ-YSMPRRRNSA-N 451.910 6.010 30 40 JKEB COCCCN1C(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)S/C1=N\c1ccccc1 408932101 UBPDPOAKVFSCTN-YBQHNUSLSA-N 476.573 6.045 30 40 JKEB Cc1cccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1C 408975803 NTLIJSKABZEAIN-XORFNKKDSA-N 482.583 6.257 30 40 JKEB Brc1cccc(-n2cccc2/C=N\c2ccc(I)cc2)c1 409015566 RNCJXRHYUAKOAZ-NDENLUEZSA-N 451.105 5.595 30 40 JKEB CCOc1c(Br)cc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409039336 GGRVBNJWNJXBPP-RREIPUBJSA-N 490.011 5.324 30 40 JKEB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409071442 KAZHLVVOBFBDKC-UFFVCSGVSA-N 494.334 5.550 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409199289 BGJCHZBQBSDTIZ-LUOAPIJWSA-N 469.195 7.947 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409202104 OYFWEPFSGBGGMI-UVHMKAGCSA-N 458.341 6.728 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409202783 UVCYVAYSELXUJK-BRJLIKDPSA-N 490.299 7.060 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409280802 MDRJESRWDSODBE-GOSISDBHSA-N 467.525 5.878 30 40 JKEB C[C@@H](Oc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1)C(=O)O 409289620 NZBYFZFOXCFNJT-OAHLLOKOSA-N 487.899 5.197 30 40 JKEB CCN(CC)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)o1 409294695 BHQQUKMSVLFJLZ-UHFFFAOYSA-N 460.921 5.785 30 40 JKEB C#CCn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21 409308443 XQFBEJKACXRCHJ-UHFFFAOYSA-N 470.454 5.552 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 409331968 FIJPCHXDTVFJHU-CQSZACIVSA-N 495.333 5.723 30 40 JKEB Cc1ccc(COc2ccc(Cl)cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409401544 DETKBKXNBNBCMP-UHFFFAOYSA-N 479.967 6.487 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCc2cccc(F)c2)cc1 1531225045 IIKPICDEHLZCMI-RWPZCVJISA-N 494.364 5.712 30 40 JKEB CC(=O)Oc1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 1531385619 WNZWKRQDIAWBMH-UXHLAJHPSA-N 476.536 5.279 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 828471 INDYDXDGPDQCKW-RUZDIDTESA-N 461.558 5.051 30 40 JKEB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 1008370 ZVDYCBBFROOIMI-SNNLMFDCSA-N 486.549 5.278 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC 1077384 LKPXHHSAIDRBPY-OLILMLBXSA-N 499.567 6.290 30 40 JKEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O 1438096 FGSYIARSMXGJTE-QLXKLKPCSA-N 460.961 6.424 30 40 JKEB Cc1ccccc1N(CCC#N)C1=NN(C(=O)CC(=O)Nc2ccccc2)[C@@H](c2ccccc2)C1 1623732 XYQIAGRLHLASLR-RUZDIDTESA-N 465.557 5.031 30 40 JKEB CCCCN1C(=O)C(=C(c2ccccc2)c2ccccc2)C(C(=O)c2ccccc2)=C1c1ccccc1 2077849 QMQFQLCMQJRIBO-UHFFFAOYSA-N 483.611 7.425 30 40 JKEB CC1=CC(=O)[C@@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@@H](C)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 4266918 OIEKVVDJPPURMU-IEIYBMBQSA-N 488.709 6.392 30 40 JKEB CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N 6135393 AQKMUKRUEHENLX-UHFFFAOYSA-N 498.051 7.542 30 40 JKEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8821014 WUFXLESAHHTGQY-GIJQJNRQSA-N 467.736 6.938 30 40 JKEB Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 8951405 HTVVOSVFRGMNQE-TVSCDJBNSA-N 483.446 5.997 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)cc1OC 9159404 OQAIAQPEHGTXLQ-YVNNLAQVSA-N 471.292 5.846 30 40 JKEB COc1ccc(Br)cc1[C@H]1Nc2cc(C)c(C)cc2NC2=C1C(=O)CC(C)(C)C2 9463498 ZELQSRNXSWAAPB-HSZRJFAPSA-N 455.396 6.296 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)S/C2=N\c2ccccc2)cc1 13286236 BUVGMLDMHCHVSM-DSTPSKMHSA-N 485.609 5.336 30 40 JKEB C/C(=N\OCC(=O)N(Cc1ccc(Br)cc1)c1ccccc1C(=O)O)c1cccs1 13306817 UGAHROUHLPOWQF-BUVRLJJBSA-N 487.375 5.183 30 40 JKEB COc1ccccc1C(=O)Oc1cc2c3c(c1)/C(=N\c1ccc(Cl)cc1)C(=O)N3C(C)(C)C=C2C 13839569 YPHLDJKVTVCBEW-BGABXYSRSA-N 486.955 6.231 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccccc1 14067581 BVBKBTQGOISKNN-KRWDZBQOSA-N 479.675 5.780 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccccc1 14067713 XUGWCCXJVJBTOI-SFHVURJKSA-N 491.686 5.946 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OC(=O)c1ccc(C)cc1 15922005 ORYITBIMLWRWRT-UHFFFAOYSA-N 458.510 5.351 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)S2)cc1 16161387 ATAXPKUKKQGWPW-HAHDFKILSA-N 493.426 6.482 30 40 JKEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N/c1ccc2c(c1)c1ccccc1n2CC 18037763 YOIRBSIMUCXZPT-MBESXQTPSA-N 498.652 6.411 30 40 JKEB CN1/C(=C\C(=O)CSc2ncnc3scc(-c4ccccc4)c23)C(C)(C)c2ccccc21 18069326 CSDZQNOICCSSHI-XKZIYDEJSA-N 457.624 6.331 30 40 JKEB COc1ccc(CN/N=C/c2c(OCc3cccc(C#N)c3)ccc3ccccc23)cc1OC 20196611 BBIUKNHQFUCEDT-FDAWAROLSA-N 451.526 5.431 30 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O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069948 GPMWFNRMQLWHSC-YDJIHCHBSA-N 468.734 5.729 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 101293933 JIZHNTMMUCMAQR-JBCNATCCSA-N 480.973 5.604 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102735435 GPJGTWMOIIVBCG-IUOUCKIRSA-N 474.582 5.390 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 102771431 YTJUUZARZNWQBU-CMAXRPJBSA-N 496.588 5.863 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1 102872272 ZQZPORPNIJGBIW-YDJIHCHBSA-N 482.895 5.854 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 102875012 UEGOOWSSRFBBPK-QKJBWNOYSA-N 498.604 6.247 30 40 JKEB COc1cc(/C=N/n2c(-c3ccc(Br)s3)cs/c2=N/C(C)C)cc(OC)c1OC 102959643 SHNWMRNIFKPUAZ-ISVDKXPBSA-N 496.452 5.258 30 40 JKEB C=C1C(=O)O[C@@H]2CC(=C)[C@H](OC(=O)c3ccccc3)CC/C(C)=C\[C@@H](OC(=O)c3ccccc3)[C@@H]12 104154613 HJHCKVJSRQVHKT-WGBPPLSZSA-N 472.537 5.222 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1OC 106897460 QLBDZPYKCRLWMD-UKEODDKASA-N 465.637 5.499 30 40 JKEB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O 118918861 OAALXLVVEQAVAA-NNLXQERCSA-N 478.504 7.282 30 40 JKEB CCCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Br 408528941 FVEWZPZKMAIXCT-BOPFTXTBSA-N 451.773 5.783 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3ccccc3NC(C)=O)c2C#N)C1 408583572 VMJLQUDCHHUQCC-INIZCTEOSA-N 455.649 5.850 30 40 JKEB Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C/c1ccc(-c2ccc(Br)cc2)o1 408731410 KHIPERKYEVCGOO-OAHLVZFQSA-N 481.165 6.730 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 408751181 XMAKBJXEAXCOHO-MUXKCCDJSA-N 475.936 6.076 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(Br)cc1 408808697 FELYSCKFKZMWJK-UNOMPAQXSA-N 474.376 5.431 30 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JFMSFWKNVNXARM-AJBULDERSA-N 451.533 6.958 30 40 JKEB Cn1nc(-c2ccccc2)c(/C=N/OCc2cccc(Cl)c2Cl)c1Sc1ccccc1 8733613 UGDVLIWEYYYHHH-JFLMPSFJSA-N 468.409 7.096 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)n1nc(SCc3ccccc3F)nc1N2 9415287 CMXXRTNLRFPCCH-HXUWFJFHSA-N 485.382 5.494 30 40 JKEB CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(F)cc1F 9506887 SLQWFHUMKLQDEG-YFTNHADJSA-N 461.534 5.122 30 40 JKEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H]1c1cccnc1 9969631 DGPAJDRNUGBVKK-NJTIBFSMSA-N 473.941 5.527 30 40 JKEB C=CCc1ccccc1OCCn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 12062171 RZKBNDJMBHZMAK-DEOSSOPVSA-N 451.570 5.360 30 40 JKEB CCN1CCN(c2ccc(C(=O)/C=C/c3cn(Cc4ccccc4)nc3-c3cccnc3)cc2F)CC1 12757948 LFHIKAORPRHGSQ-ACCUITESSA-N 495.602 5.171 30 40 JKEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2ccccc12)c1ccccc1 13551244 YHONIZJNESTTDN-LJCARYFOSA-N 462.509 5.078 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1 14271478 CPKHVRBPFNQYEB-GFCCVEGCSA-N 466.544 5.040 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Br)ccc1OCc1ccccc1Cl 15229665 HRRMPVMNAZGWLF-FYJGNVAPSA-N 499.817 6.573 30 40 JKEB COc1ccc(C)cc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 20357180 NOQBBLWSDPNARC-MHZLTWQESA-N 457.530 5.216 30 40 JKEB CCCCc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 32984390 MIQQULUNFLWPSA-UHFFFAOYSA-N 469.965 6.471 30 40 JKEB CN(C)c1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br 34367425 JWRUDNVDEBGFPL-DHDCSXOGSA-N 471.207 5.714 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1 34720649 FIRGARWKGBFPMC-UHFFFAOYSA-N 457.397 5.241 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@H]2c1ccc(Cl)cc1Cl 44858645 JANPFLSZSYRRFD-QFIPXVFZSA-N 499.373 6.239 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccccc1Br 59194486 GVSJTKQDDYZLRR-ZMOGYAJESA-N 482.359 5.733 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cc(C)cc(C)c4)NC3=O)c2C)cc1 59427426 XDOMJEQAUBHDGZ-IWIPYMOSSA-N 473.598 5.779 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc2c(c1)OCO2 82086904 APMLHMHMAUVRIR-UHFFFAOYSA-N 465.534 5.747 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 83292154 IXKLIZRHHIFGGE-HQAJQCFLSA-N 478.617 6.911 30 40 JKEB CCCCCCCOc1ccccc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 97966116 XWKJQCQSKXUHPL-PCLIKHOPSA-N 472.452 7.368 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)c(C)c1 102431059 CAAIJHGBUNHTFG-HOGKFDNTSA-N 483.351 5.327 30 40 JKEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1 102500813 WPEUWDHGWKUDPK-UUALVTFQSA-N 495.531 5.495 30 40 JKEB O=C(/N=C1\S[C@@H]2c3cccc4cccc(c34)[C@@H]2N1S(=O)(=O)c1ccccc1)c1ccccc1 102961739 IDZMOEJPSFIVKN-IWSRXZMZSA-N 470.575 5.570 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccc(F)cc1 408528032 CBJJMOXCOKAAIE-BKUYFWCQSA-N 468.937 5.958 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1C(C)C 408595350 IEIBNVUGGNNWOW-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB COc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408620400 IRFCQRSXIUPUFH-FMIVXFBMSA-N 468.303 5.841 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1Br 408756262 PNYUFNXBQNSLIG-PDGQHHTCSA-N 477.811 6.121 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C 408779451 FAMZUIGKEMFURG-WSDLNYQXSA-N 459.287 5.666 30 40 JKEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C)c(Cl)c2)NC1=O 408816526 LSNKLFYCWXAYSG-ZDLGFXPLSA-N 461.768 5.315 30 40 JKEB O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)Cc1ccc(/C=N/c2ccccc2)o1 408820297 WRNZRDPLQOQLHO-LQKURTRISA-N 499.419 6.728 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1CC=C 408850650 QHNSOSKVGQVTCJ-DTQAZKPQSA-N 473.381 5.118 30 40 JKEB Fc1cccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@@H]54)cc3)cc2)c1 408946487 YUAOXHHKXILIEG-YSCUOVIOSA-N 474.579 7.982 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=Nc1ccc(N2CCOCC2)cc1 408960282 KQESEJICUFPJMB-PAPBZEPUSA-N 476.646 5.056 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Cl 409045443 YLPVGINHTLGKQU-UHFFFAOYSA-N 490.471 7.098 30 40 JKEB Cc1cccc2c(/C=N\Nc3c(F)c(F)c(F)c(F)c3F)c(C)n(Cc3ccccc3Cl)c12 409047733 MXIHRTHYVOKKQF-NNOOIMGWSA-N 477.864 7.101 30 40 JKEB O=C(O)c1ccc(COc2c(Cl)cc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Cl)cc1 409072194 JCFATISVDGCOKM-YSURURNPSA-N 461.261 5.020 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1 409215113 ZXZWQVVCHKOEKQ-TWKHWXDSSA-N 466.537 6.646 30 40 JKEB Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409288542 AWQOUGZVPBALSB-UHFFFAOYSA-N 496.567 6.122 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409308103 WFWWWHGJXKMQAP-UHFFFAOYSA-N 484.726 6.358 30 40 JKEB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)c1 409348754 SPJRUFNWZIYGBH-INIZCTEOSA-N 466.632 5.860 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)(C)C 409402196 DLDLRYCKNAWIBH-UHFFFAOYSA-N 486.528 5.430 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OC(C)C 409407078 ZPKFZRKVHVXWAO-UHFFFAOYSA-N 492.373 5.504 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1Cl 1531347465 HQDWBDSJRHOFBD-ZOCVZFIWSA-N 463.719 5.116 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Cl)c1O 720488 ZPTAUJDATJAHKY-SXBQZSJRSA-N 481.379 6.687 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br 2028979 BUMHRTRIVIAUKX-OAQYLSRUSA-N 460.412 5.787 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 2057968 KFJZSLWOLHLILZ-CCLHPLFOSA-N 476.016 6.578 30 40 JKEB CC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 2337599 UTPGHJHEAGQVEP-LFUMJXIHSA-N 466.404 5.846 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)c1 2408073 CZBMYAZYGUSZEZ-IBGZPJMESA-N 450.903 5.218 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccccc1 2624185 QWRNRXXAQGWDMA-UHFFFAOYSA-N 457.534 5.112 30 40 JKEB Cc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1C#N 6444131 PJFUSIWZTNQVDA-IBGZPJMESA-N 484.024 7.368 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3OC)NC2=O)ccc1OCc1ccc(Cl)cc1 8820906 XMUHWISNFZFWKU-IWIPYMOSSA-N 495.000 6.218 30 40 JKEB Cc1c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cccc1[N+](=O)[O-] 8831578 PUQJTDLRYAWSAR-CYBMUJFWSA-N 456.593 5.114 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3cccs3)sc2c1 8996673 GENSGOYAFZDWQL-NRFANRHFSA-N 492.578 5.466 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 9185113 RXAKGIJFIXLRAY-HXUWFJFHSA-N 462.552 5.458 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C1=O)cn2C 9423957 ZMXSIINLCWASSN-RPPGKUMJSA-N 485.492 5.040 30 40 JKEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CC[C@@H](C)Sc2ccccc21 9465109 IWESGRZKKYOKQK-QGZVFWFLSA-N 484.622 5.192 30 40 JKEB CN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)S/C1=N\c1ccc(N2CCOCC2)cc1 9720943 VXOBTBHRXBOEJC-OQJTVLEQSA-N 479.605 6.063 30 40 JKEB COc1cccc(NCc2nnc(SCCOc3ccc(C#N)cc3)n2C2CCCCC2)c1 10073011 ZMPVUVVDMROXFG-UHFFFAOYSA-N 463.607 5.447 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Br)c1 12347252 AUDLZIWNUGXDTJ-IBGZPJMESA-N 464.363 5.129 30 40 JKEB CC(C)Nc1nc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(Cl)cc2Cl)c1C#N 12856390 MEJMBNIFPVBTFW-UHFFFAOYSA-N 450.291 7.433 30 40 JKEB N#Cc1ccnc(N2CCN(c3nc(CSc4ccccc4)nc4sc5c(c34)CCC5)CC2)c1 12865245 VBQBCZCLKOWJMP-UHFFFAOYSA-N 484.654 5.066 30 40 JKEB Cc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)C[C@H](C(C)(C)C)CC3)cc1 12954712 KYQJGHAULCPSOM-QGZVFWFLSA-N 475.580 5.840 30 40 JKEB C=CCN(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 13114324 CYDIBVCNIVYDOQ-UHFFFAOYSA-N 482.911 5.327 30 40 JKEB C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccc(C3CCCCC3)cc2)c(OC)c1 13899535 PIFOGENHSSXHTE-TURZUDJPSA-N 467.635 5.185 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CSc1ncccn1)[C@@H]2c1ccco1 15973177 UUKGOBNGQZFPSX-HSZRJFAPSA-N 460.559 5.005 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1ccccc1F 16946639 UPYGBTBNPWXBAV-NDEPHWFRSA-N 488.990 6.865 30 40 JKEB CCCCOc1ccc(/C=C/C2=CC(=O)[C@H](C(C)=O)[C@H](c3ccc(OCCCC)cc3)C2)cc1 20262977 NJMKHCILAGUBSE-WOIVXDLWSA-N 460.614 6.946 30 40 JKEB CN(CCC#N)Cn1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(F)c(Cl)c2)c1=S 25156911 QZPHLRFIGANBIU-UHFFFAOYSA-N 470.788 5.973 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 31158628 JWDDEDFQFOCWRN-LTQNRFLVSA-N 486.693 6.154 30 40 JKEB biogenic,in-vitro COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O 33380152 IOHOPVMYQMLXON-YVADOFBFSA-N 471.420 6.394 30 40 JKEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 33380899 UOMQZDNFNDKGBD-MDWZMJQESA-N 474.944 6.244 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(F)cc2)cc1OC 35147225 SQKLSYOVJOOTOH-OAJCAZATSA-N 487.527 5.064 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc(C)cc2)c1 35163951 UDMLAANOSDVPCJ-MHZLTWQESA-N 496.563 5.315 30 40 JKEB C(=N/Nc1nc(-c2ccccc2)c2ccccc2n1)\c1cn(-c2ccccc2)nc1-c1ccccc1 46085358 PUQBOQPJPPCDDS-AJBULDERSA-N 466.548 6.596 30 40 JKEB COc1ccc(OC)c(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)c1 59463798 SZZGJJYWYOCQIE-JFLMPSFJSA-N 473.554 6.770 30 40 JKEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCc1cccc(C(=O)O)c1 59678653 NJFXAUCQEPIGIY-VUTHCHCSSA-N 452.510 6.145 30 40 JKEB CC(C)c1ccc(N/C=C/c2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1 100082653 CAWKUKQREWXISY-BQYQJAHWSA-N 480.968 7.439 30 40 JKEB CCCCCCCCCCCCCCCCn1c(=N)n(CCOc2ccccc2)c2ccccc21 100709805 UUHFQHGMCQAEDF-UHFFFAOYSA-N 477.737 8.483 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@H]2CC(C)(C)CC(=O)[C@@H]12 102684801 RGUCLKHGCDFNOL-KWTBFXGESA-N 457.614 6.316 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102862707 QFBUHSNGSWUJBC-COUQNMRISA-N 488.540 5.687 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102878981 AAWQICWMNRBFHK-LODGOHBISA-N 497.591 5.463 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(SC(F)F)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1 105758054 BLYZSBXFZOBMLI-BCPUNOIJSA-N 491.585 5.141 30 40 JKEB CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 254045469 KQJSQWZMSAGSHN-NYVRRYNISA-N 450.619 6.698 30 40 JKEB biogenic CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccccc1OC 408670089 XCVJOMASQGZJNR-UHFFFAOYSA-N 482.621 6.350 30 40 JKEB Cc1ccc(C(=O)/C=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1 408691733 OBRHRYMIUQMWMQ-RVDMUPIBSA-N 457.367 7.386 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OCC)c(OC)c3)S2)cc1 408741654 MXSXPJBDQJRWAC-PDGQHHTCSA-N 477.380 5.147 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(NC(C)=O)cc3)c2-c2ccccc2)cc1 408743325 SCZWRNUGDLLRFK-PPFNPFNJSA-N 499.614 7.919 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)C(C(=O)OC)=C(C)N3c3ccc(C)cc3)c2C)cc1 408782731 IYPRZZOINNJAPB-ONUIUJJFSA-N 470.569 5.678 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Cl)c(C(F)(F)F)c2)cc1)Nc1cccc(Cl)c1 408811805 WIZLCBZASMSVRK-NVJOKUIPSA-N 467.274 6.780 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\c4ccccc4O)c3C)sc3c2CCCC3)cc1 408823609 NZTYHCRRDSKUJQ-LQNQUEJISA-N 483.637 7.051 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 408867406 MDDAIERLKUGNLZ-XKZIYDEJSA-N 479.945 6.027 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C(=O)N2CC(C)C)cc1 408909723 DSUGJWUKSKDTQK-MJPIBHRASA-N 485.436 7.822 30 40 JKEB CC(C)n1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 408919989 GCGBICYXNLSJGN-LQNQUEJISA-N 455.627 6.843 30 40 JKEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(Br)c1OCc1cccc(F)c1 408932293 VKLJBRDLFKQTNL-NVJOKUIPSA-N 497.286 6.641 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c1 408965472 HPMQLVNVOGLYIV-UCQKPKSFSA-N 494.016 6.124 30 40 JKEB O=C1Nc2ccc(Br)cc2C1=Nc1sc2c(c1C(=O)Nc1cccnc1)CCCC2 409119231 RYJTUMASRLPSIB-UHFFFAOYSA-N 481.375 5.110 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409129627 VCGVJIGLLMDIBE-CAOOACKPSA-N 467.736 5.313 30 40 JKEB O=C(O)c1ccc(COc2c(Br)cc(/C=N/c3ccccc3)cc2Br)cc1 409214001 WKIYNCRCOPZFSG-WYMPLXKRSA-N 489.163 6.239 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(F)cc2)c1 409285671 XYPRESUTZKUSTD-UHFFFAOYSA-N 480.337 5.322 30 40 JKEB COC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409295499 OSODDTZZRYLSMH-LJQANCHMSA-N 483.568 5.420 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1c2ccccc2cc2ccccc12 409295601 RBBCNERZWAMEFY-UHFFFAOYSA-N 493.488 7.271 30 40 JKEB COc1cc(C)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1C(C)C 409327133 QDZRIQUHEWSJJR-UHFFFAOYSA-N 496.449 6.529 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1cccc2ccccc12 409335681 LLWGKZRRMALXNI-JWNHCKSGSA-N 472.591 6.302 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(Cl)c(Cl)c1 409357368 IVSZJNMLKQDLOA-UHFFFAOYSA-N 467.809 5.647 30 40 JKEB Cc1ccc(-c2oc(/N=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(C#N)c2-c2ccc(C)cc2)cc1 409362394 VEQVMDIVHRGWKD-KCSSXMTESA-N 487.515 8.021 30 40 JKEB O=C(Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1 409407415 FSUKRJZOPPDQRC-UHFFFAOYSA-N 479.923 5.818 30 40 JKEB CCCCCCCCOc1ccc(-c2nc3c([nH]2)c2c(C)coc2c2ccc4c(C)cccc4c23)cc1 1547208631 XTDLIXYAQXCCCF-UHFFFAOYSA-N 490.647 9.639 30 40 JKEB biogenic C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CCCCCC)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037875320 OWGWSPAOYHRPBN-BYJJWCKGSA-N 489.027 7.719 30 40 JKEB N#Cc1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)sc2c1CCCCC2 862699 RPXJQDYZWUUNHH-OVKIHRCZSA-N 450.563 5.285 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)cc2)cc1OC 883323 LCJJNZUNALVNOD-WRONEBCDSA-N 484.552 5.609 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)cc1 1414691 HCDJRTYAMDQHCV-VWLOTQADSA-N 470.956 5.951 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 1414769 FGQACIWMRNMBGV-DEOSSOPVSA-N 474.919 5.781 30 40 JKEB CCCCCn1c(NC(=O)c2ccc(Br)o2)c(C#N)c2nc3ccccc3nc21 3215074 ULXACOANXABOHE-UHFFFAOYSA-N 452.312 5.254 30 40 JKEB N#Cc1c(-c2ccccc2Cl)cc(-c2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1 6445887 YXUXJZFXKQMODL-UHFFFAOYSA-N 481.835 8.540 30 40 JKEB COc1ccc(NC(=O)O/N=C(C)\C(C)=N/OC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl 8427461 RZHGMKKDBOVNRW-RSKRUZOQSA-N 483.308 5.560 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc3nc(N/N=C/c4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 8432326 FIOAYULSOWEPRO-IUUQDGFPSA-N 474.605 6.183 30 40 JKEB COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 8888183 UOJQOEARVSIAAS-MQHDBGQDSA-N 460.788 7.380 30 40 JKEB CCOC(=O)/C(=N\Nc1cccc(OC)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 9076515 BBUCWOOZAHFGQT-WEMUOSSPSA-N 473.558 5.024 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC(C)C)cc1 9271201 RSCNAEDGYRAPSE-CJJGVWJISA-N 494.632 5.025 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 9334058 XGQZRFQDPXROAU-HXUWFJFHSA-N 468.962 5.595 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1Cl 9361301 BJFOMKHXJRJKBY-FQEVSTJZSA-N 464.345 5.005 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9461226 BFGUVXDKYAOOGL-OAQYLSRUSA-N 495.329 5.093 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)cc1 9483123 IYLPILRVPJPPGG-LJAQVGFWSA-N 471.645 6.060 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)CCC/C1=C\c1ccc(OCc2ccccc2)cc1 9730622 CFPVWXYVGJLKGF-WECXDZCISA-N 486.611 8.065 30 40 JKEB CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3c(Cl)cccc3Cl)S2)cc1 12042402 VCTNAOGFYATQEW-YNYZQSIGSA-N 478.445 6.117 30 40 JKEB COc1cccc(NC(=O)C(C#N)(Cc2c(F)cccc2Cl)Cc2c(F)cccc2Cl)c1 12565335 QJDVTBVPNKSUEZ-UHFFFAOYSA-N 475.322 6.214 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2Cl)c1C 13129040 BCIQAKBLYZUIKA-ZHACJKMWSA-N 486.399 5.590 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc2ccccc12 13842024 KQQOCDZLKQTEEY-UHFFFAOYSA-N 464.978 5.581 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCCC1)[C@@H]2c1ccco1 15867221 UIKHNAGQUHFYFJ-HHHXNRCGSA-N 461.606 5.735 30 40 JKEB O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1Cl)c1ccco1 16430205 LUCKYKOEKCVWID-LSFURLLWSA-N 454.107 6.057 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=C2/S/C(=N/c3ccccc3)NC2=O)c1O 16688118 MUGMOWFWCLKJIV-RIYZIHGNSA-N 498.196 5.208 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@@H]1c1ccc(C)o1 16779318 HMEPXGUBUIMXEY-QFIPXVFZSA-N 493.629 5.330 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19832347 JEQUZSCIXCRXDF-CYFREDJKSA-N 480.402 5.762 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19867126 ATXFRLZYZPMDET-BTYSJIOQSA-N 493.559 5.520 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 20131914 ZWGYJUCWKVMVRP-QFIPXVFZSA-N 497.389 5.115 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)c(C)c1 28219427 PGGRTJOTIBZGAZ-CCVNUDIWSA-N 462.018 7.170 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(Cl)cc1 30738729 YZFXOKUUKKDSGF-JXAXBCJLSA-N 474.051 6.513 30 40 JKEB Cc1ccc2c(c1)/C(=N\Nc1nc(-c3cc4ccccc4o3)cs1)C[C@H](c1ccccc1)O2 32011575 ARKHBTPZKORURD-ZBYZGLKJSA-N 451.551 7.205 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccccc1N1CCOCC1 32115283 TVCOEXVXYWMNGE-YZSQISJMSA-N 451.364 5.333 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 35418973 LRKRLUIWJAKIIE-WGARJPEWSA-N 483.908 5.215 30 40 JKEB O=[N+]([O-])c1ccc(/C(=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2ccc(Cl)cc2)cc1 51329864 SBYNLJUFTMFCOV-NJNXFGOHSA-N 479.905 6.144 30 40 JKEB COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1 100292680 VZAKTHNUBPMJHL-OPEKNORGSA-N 487.965 7.049 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(OC)cc2)cc1 100342936 WQLDWKGORWLHOI-MOBKVPTQSA-N 483.442 5.349 30 40 JKEB CCCCCCCCCCCCCCCCCCSC(=S)N(CCC#N)CCC#N 100933989 IJVGBYBDNOJTBB-UHFFFAOYSA-N 451.790 8.395 30 40 JKEB COc1ccc(OC)c(NC(=O)c2c(/N=C/c3ccc(C)o3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 101892693 QJMALFKDIMJETB-HVAQTUQNSA-N 480.630 6.821 30 40 JKEB CCCCCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1 102580527 TZOYOHLDSWYTOA-KNTRCKAVSA-N 483.674 7.195 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)c(OC)c1 102580841 NQQHDIHICALJCZ-AYWGPLOBSA-N 463.917 5.292 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)/C1=C(O)\C=C\c1ccccc1 102623616 SWETWLIZSGTZEL-NYEASIKNSA-N 467.418 6.027 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102875760 UARDNDZLFCPMNF-BUANBSPESA-N 488.634 6.724 30 40 JKEB O=C1/C(=C\c2ccccc2)C2/C(=C/c3ccccc3)C(=O)/C(=C/c3ccccc3)C2/C1=C/c1ccccc1 104279328 DHQCQYHJPBFOQY-DSZZTXIYSA-N 490.602 7.719 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@]13CCCC[C@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23 105314980 ORCOQVONIHTFKF-AMBUPOMFSA-N 467.616 7.694 30 40 JKEB C#CCOc1c(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)cc1OC 214588548 ZZACOFJQAAVGAF-YBFXNURJSA-N 472.360 5.015 30 40 JKEB CCCCCCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 408538665 BHOHJOPEUCWXLZ-UHFFFAOYSA-N 498.107 7.615 30 40 JKEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OCc2ccccc2)cc1 408595979 YLAYGFJAXHJIEY-OGLMXYFKSA-N 455.514 6.132 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 408596637 SIMNNEDRTSSFJL-KKMKTNMSSA-N 490.184 6.757 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccccc1Cl 408597445 ZUYSHRCNWNQHTO-CCVNUDIWSA-N 499.792 6.503 30 40 JKEB Cn1c(N/N=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)nc2ccccc21 408646316 AUGHAYSRRQCNRN-DHRITJCHSA-N 469.770 6.014 30 40 JKEB CC(=O)Oc1c(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br 408762518 BXRCCGLIQPAICF-DHDCSXOGSA-N 496.180 5.029 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)c1 408817951 XAEDQBHOWGOAIM-OYKKKHCWSA-N 457.986 6.543 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2cn(Cc3ccccc3)c3ccccc23)C2=C1CC(C)(C)CC2=O 408887243 OYMNGPYSVSHHGY-UHFFFAOYSA-N 492.663 7.005 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 408888280 YMLITAJUZXFEGQ-JMIUGGIZSA-N 476.816 6.946 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C(=O)N1C 408929844 OUWGHXUUQVUEHM-BLYKWHDGSA-N 469.763 5.353 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 408959825 GKMGMUKIBATVSE-VTJSNHOUSA-N 485.657 5.767 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1C 408966526 MBERHXDVCLLEOD-MTDXEUNCSA-N 455.583 7.467 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(OC(=O)c2ccccc2)cc1 409053237 NHWZXHUABIKMLT-RWPZCVJISA-N 482.392 7.172 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(C(=O)O)cc3)c2C(=O)Nc2ccccc2)C1 409080805 OHFUIXRHHRECDF-IHQKUFHXSA-N 460.599 6.600 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OC(C)C 409091272 SGAKWCWQOMQGQK-VYYCAZPPSA-N 452.576 5.696 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NS(=O)(=O)c3cccc4cccc(Cl)c34)c2C#N)C1 409115022 HUNRHUNEBNTJFI-OAHLLOKOSA-N 459.036 6.378 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1C 409212453 QEYVTPTYCBXDFR-RPPGKUMJSA-N 463.202 7.702 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)cc1 409216900 MEQUOQXNGSOGCU-LGJNPRDNSA-N 479.201 7.484 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1ccc(F)cc1 409275029 HIMRFGFOOUKPKE-UHFFFAOYSA-N 499.586 6.443 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409292156 ZVKMNNJDPNDQFU-UHFFFAOYSA-N 490.346 6.564 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409296781 JCKGXHYLXQCXJB-UHFFFAOYSA-N 476.448 5.860 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(OCC)cc2)o1 409318569 WPVHSOBDOROXSB-UHFFFAOYSA-N 480.362 5.652 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=N)[C@@H](c4nccs4)C3=O)cc2OC)c1 409336927 QVQNUPZSEANZKH-SZMDZVIESA-N 482.583 5.166 30 40 JKEB CCCCCCCCNC(=S)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 409337929 ZUAAPFFCGIPWFI-UHFFFAOYSA-N 480.728 7.734 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc2cc(Cl)ccc2o1 409346047 NENMUPALAUCDCY-UHFFFAOYSA-N 459.358 5.915 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1 679208 HRYYTBSBUBDMRZ-AFMDSPMNSA-N 493.625 5.350 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@@H](C(C)(C)C)C3 2273249 MOGHEGVBHMNWQC-HXUWFJFHSA-N 482.759 7.969 30 40 JKEB COc1ccccc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1C1CCCCC1 4108379 MOFMFKKVJZRCRW-QDJRPKQISA-N 451.617 6.002 30 40 JKEB CSC1=N/C(=N/c2ccc(C)c(Br)c2)C2(CCCCC2)N1c1cccc(C)c1 8387273 PDSQIGXRUKHCBA-NJNXFGOHSA-N 456.453 7.038 30 40 JKEB COc1ccc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)ccc2C#N)cc1OC 8451004 PUNIVERUYKMMNY-UHFFFAOYSA-N 463.603 5.169 30 40 JKEB O=C(/C=C/c1cn(C[C@@H](O)CNCCc2c[nH]c3ccccc23)c2ccccc12)c1cccs1 8770113 AULOXSKXIGDYQL-LEQVUBRHSA-N 469.610 5.273 30 40 JKEB CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 8980290 AXSVMWBWJAMOHW-QHCPKHFHSA-N 485.632 5.304 30 40 JKEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 9124600 CLEIIPPKLLOSQO-SANMLTNESA-N 496.519 5.354 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 9370801 GJIIOUQRBRKEFL-VWLOTQADSA-N 490.987 6.001 30 40 JKEB COc1cc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)ccc1OCc1ccc(F)cc1 9373237 GMQUQWJXXZPTHI-STZFKDTASA-N 457.457 5.156 30 40 JKEB C=CCn1c(SCc2cc(=O)n3nc(CC)sc3n2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 9663408 XPGOJZUGWYVKRX-AWEZNQCLSA-N 498.703 5.027 30 40 JKEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccc(OC)cc2)cc1 9851126 ZGUZPZYNZBZJJN-AOKXBXCXSA-N 495.988 5.522 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OCc1ccccc1 12349791 AUBHBHVCNKYXDE-SIBVEZHUSA-N 484.581 5.343 30 40 JKEB O=C(/C(=N/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1)c1ccccc1 12566230 NILLXNSOLLIAGB-YNRWYYTJSA-N 486.163 5.623 30 40 JKEB Cc1ccc(OC(=O)c2ccc(Br)cc2)c(/C=C2\Sc3ccccc3C2=O)c1 13765359 KBFMLAGVTNKSDB-BKUYFWCQSA-N 451.341 6.306 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)N1c1ccccc1CC 15018406 RTLFHOFTHWMZNY-HZPABMAHSA-N 486.593 6.083 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc3ccccc23)S/C1=N/c1ccc(SC(F)F)cc1 15913820 ZOPZLLWEGNWZSF-JLGRXMNQSA-N 497.592 6.301 30 40 JKEB O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccc(Br)cc1 15953190 XHZFJYLRPSPLRD-UHFFFAOYSA-O 467.309 5.075 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nc(O)c1[C@@H]2c1ccc(F)cc1 17242442 HYGMWTLZNRWNEQ-HXUWFJFHSA-N 479.552 5.953 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCCC)cc3)N=C2C(F)(F)F)cc1OC 20035294 MKWUXHWDCHGROZ-RGEXLXHISA-N 488.462 5.175 30 40 JKEB CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(OC)cc1 21722958 UAJJDGYVIRNGTM-PPHZAIPVSA-N 471.557 5.782 30 40 JKEB Fc1ccc(-c2nc3ccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)cc3o2)cc1 28632218 UGRDHUKSZLZALZ-MZJWZYIUSA-N 461.290 7.407 30 40 JKEB C=CCOc1ccc([C@H]2c3c(-c4ccccc4)nn(C)c3C(=O)N2Cc2ccco2)cc1OCC 32593613 PZRDBYFQWZENNV-SANMLTNESA-N 469.541 5.389 30 40 JKEB Cc1cc(C)c(/N=C2\[C@@H](N3CCCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 33435824 FUKWKVFHHBOLBN-PLBDZPIRSA-N 464.053 6.757 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2cc(Br)ccc2OCc2ccccc2F)cc1 35242839 NTMLJDMPDDNJCC-ZMFRSBBQSA-N 471.326 5.465 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@@H](/C=C/c2ccccc2)C2=C(N1)c1ccccc1C2=O 36011807 FLEZDLNBQLEVIA-YYYUOHFFSA-N 481.636 6.805 30 40 JKEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccccc2OC)n1C1CCCCC1 39976022 BZCJQSVTSAYCOB-UHFFFAOYSA-N 482.675 5.827 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1Br 59135157 NEJQLLAIHGGZOC-RIYZIHGNSA-N 479.689 5.313 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OCC)c1OCC 59136401 HBIJHGBFEYKCQS-GHRIWEEISA-N 454.523 5.023 30 40 JKEB Cc1nn(CCc2nc(-c3ccco3)cs2)c2c1[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 102638746 CQLFUJUFROQKAQ-RUZDIDTESA-N 484.625 6.351 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(F)c2)cc1 102798530 KTVYRJJXQGRJQE-JBCNATCCSA-N 478.476 5.209 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102874279 CQWQHFXTKCMOEI-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102878682 MQSXABFXMAKNNC-MRJHHRETSA-N 478.501 5.444 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102925165 AHLKQCIRKFIPCD-IUKMQXEJSA-N 470.569 5.794 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@@H](c3ccc(OCc4ccccc4)cc3)C2=C(O)C1 104164629 ULHUSGSHQXLZFC-SANMLTNESA-N 461.561 7.044 30 40 JKEB C[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3\S/C(=N/c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21 223526196 NBOLHNRYOPNGTP-QZGKNUHWSA-N 490.673 5.479 30 40 JKEB CCOc1cc(COc2ccc(Br)cc2/C=N\O)ccc1OCc1ccccc1 408539228 GDAYUKJAHXMCEQ-QFEZKATASA-N 456.336 5.814 30 40 JKEB COc1cc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1C#N 408565596 CLVPTQBJUGZWRI-NRFANRHFSA-N 461.905 5.689 30 40 JKEB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)ccc1OCc1ccccc1C#N 408633266 JLXIPOSHGRIGEC-QRVIBDJDSA-N 458.495 5.505 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408691695 MFZTXYRPESWJGS-MDWZMJQESA-N 496.357 6.540 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 408741204 KOVAEKMZNPEVPD-VCHYOVAHSA-N 494.197 6.908 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1 408857557 KSFQPSYXVJEXBM-GRSHGNNSSA-N 473.337 6.152 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1cccc(C)c1 408913866 UPLSAXYGQHIDKB-GIEPNVOJSA-N 472.610 6.515 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408936132 FNDLQJXSGAMWPM-JMIUGGIZSA-N 486.380 5.991 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408942619 ZTQNEJYYLNYVOR-AXAWFECKSA-N 452.598 7.451 30 40 JKEB CCCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408942624 ZTQNEJYYLNYVOR-GCEYBUITSA-N 452.598 7.451 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc(F)c4)c(OC)c3)S2)cc1 408954464 TVPBHOIZQOWYCH-BUVRLJJBSA-N 478.545 5.704 30 40 JKEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1CCc1c[nH]c2ccccc12 408962015 FNQZQHWFEJYUCH-HOOGSHDOSA-N 484.537 5.628 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408965604 WGUPUGIWQOLAMH-UDWIEESQSA-N 471.376 5.060 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)c2C)c1 408966144 KCQKBNYUBPZGFA-XKZIYDEJSA-N 479.989 5.816 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1 409055730 ASSUPUZRWOYTPH-VULFUBBASA-N 490.386 5.329 30 40 JKEB CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(Cc3ccc(Cl)cc3Cl)c12 409124893 BRZBUGFMHGCVHA-UHFFFAOYSA-N 460.360 7.021 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(OCc2ccccc2)c1 409211838 NGPSBAIJDVTNCN-SOJWGMMBSA-N 499.724 7.947 30 40 JKEB C#CCOc1c(Br)cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OCC 409212987 RWOLJYWJSCGHLP-HVAQTUQNSA-N 499.474 6.695 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccccc2)C2=C1CCCC2=O 409250430 LOSDVWCWBAZCEA-UHFFFAOYSA-N 470.569 5.137 30 40 JKEB C=CCOc1c(CC=C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409280669 KOZXPXDIYSUHJJ-UHFFFAOYSA-N 482.378 5.042 30 40 JKEB O=C(O)C[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 704224 VMGNIBOYGUIGBR-RDPSFJRHSA-N 475.928 5.177 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)C(O)=NC1=S 1406654 BAYZFJWYZTXVHY-KGENOOAVSA-N 458.539 5.080 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 1431256 XOGYEUKTOJXAED-VWLOTQADSA-N 467.606 5.574 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 2057967 KFJZSLWOLHLILZ-HRFSGMKKSA-N 476.016 6.578 30 40 JKEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(Cl)cc1 2727294 MPWYBQIMDPLUOD-GAJHUEQPSA-N 472.006 5.343 30 40 JKEB CCOc1ccc2nc(Sc3ccc(/C=N/c4ccc5c(c4)oc4ccccc45)o3)sc2c1 3667028 BOHZWPONRWBWTK-JFLMPSFJSA-N 470.575 8.089 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 9234687 NOBYASSBMLJLMF-OAQYLSRUSA-N 476.579 5.766 30 40 JKEB COc1cc(/C=N/c2ccc(Br)c(C)c2)ccc1OCc1cccc(C(=O)O)c1 9262178 HASIRIHHILWOIZ-DHRITJCHSA-N 454.320 5.794 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9302145 JFNHOLZYXNLMPB-HXUWFJFHSA-N 484.961 5.213 30 40 JKEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3F)S2)cc1 9428676 GYTJCAOANVSGFC-SQVRLAAPSA-N 495.551 5.176 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9457404 DCYMZTMCGSQLAV-GKVSMKOHSA-N 473.525 5.170 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 9460933 FRLGSOBEEPNIFS-SANMLTNESA-N 471.553 5.189 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccc(Cl)cc3Cl)nn1[C@@H]2c1ccc(O)cc1 12377957 ZWLMYXRRGHKPJP-HXUWFJFHSA-N 455.345 5.616 30 40 JKEB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)o1 12607674 PHWRCAPDSVUJHO-NWGMWSOJSA-N 453.539 5.321 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 13842938 IKWZAQMAOPCTAY-UHFFFAOYSA-N 491.444 6.204 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3ccc(O)c(-c4nc5ccccc5s4)c3)o2)c1 13940404 NWSMQKKPPCQGAW-LGJNPRDNSA-N 475.913 7.241 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 14133438 SLWOIUVCYGENHE-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB CCOc1ccccc1NC(=O)c1c(/N=C/c2ccc(OC)c(OC)c2OC)sc2c1CCCC2 15945609 CNBVQSVMEXFBCI-LQKURTRISA-N 494.613 6.054 30 40 JKEB O=C(CO/N=C/c1ccc(OC(F)F)cc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 15980553 ORBHXYHPJZWHNS-ZAHDWXQSSA-N 473.863 5.263 30 40 JKEB CCN(CC)C(=O)C(=O)[C@H](S/C(=N\c1ccccc1)Nc1ccc(C)cc1)c1ccccc1 16678378 KXEJTEHHDXRKSG-RUZDIDTESA-N 459.615 6.007 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20233392 MFJSCUGOIGMRIH-AREMUKBSSA-N 494.632 5.103 30 40 JKEB CN(C(=O)c1c(F)cccc1F)[C@]1(c2ccccc2Cl)CCC/C(=C\c2cccs2)C1=O 21539609 FROGIHDIDNJRRC-DACFSCGWSA-N 471.956 6.484 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1Cl 21722692 YFUYJADRTDBNOV-SANMLTNESA-N 461.949 5.860 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O 35361870 OAALXLVVEQAVAA-XVKUKMIVSA-N 478.504 7.282 30 40 JKEB biogenic C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 36253955 YGECXPHADDPKLR-VNSNFZHPSA-N 482.809 5.870 30 40 JKEB Cc1c(Br)c(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccccc1 59104700 OHPZAAVPTPHRJS-FDAWAROLSA-N 487.485 8.075 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 59444861 OXXKZSIEBMNFOM-FYJGNVAPSA-N 468.336 6.439 30 40 JKEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc(Br)cc(Br)c3O)S2)c1 59459424 CAFZSEHENUZSSZ-CHHVJCJISA-N 482.197 5.426 30 40 JKEB N#CC(C#N)=c1cc2c(c3ccccc13)=N[C@@]13CCCC[C@@H]1[C@H](c1ccccc1)[CH-]C(c1ccccc1)=[N+]23 61967344 SOSSTXKLKWXPIT-YIQDYSAESA-N 490.610 5.692 30 40 JKEB Cc1ccc(CSc2nc3ccc(/N=C/c4ccc(N(C)C)c([N+](=O)[O-])c4)cc3s2)c(C)c1 100252133 AVDIITFKQBFPIV-VULFUBBASA-N 476.627 6.930 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102879087 WFAUYWUOQDIWCE-WOOAAIBNSA-N 466.515 5.132 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 102882621 QQRBWADMCHHTNZ-AYWGPLOBSA-N 488.540 5.769 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1cc2cccc(OC)c2o1 108939053 BGNXJVSPQQFNAR-UHFFFAOYSA-N 468.966 5.579 30 40 JKEB CC[C@H](C(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)c1ccccc1 118917026 BBFUBDKKYGQLFX-ZXFFGHDXSA-N 474.641 6.359 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](C=O)[C@@]34C)[C@@H]12 253500956 SLWJVQQNDGLXTK-XFVRPOKMSA-N 470.694 6.124 30 40 JKEB endogenous,in-man C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC 408572753 RYGHAKFUSNSIKJ-OAQYLSRUSA-N 488.997 5.529 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)ccc1OCc1ccc(Br)cc1 408663088 NNLRLAJKJTZOEN-MKMNVTDBSA-N 467.359 6.332 30 40 JKEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1 408720777 CZNIUFAHWZBSPC-ODLFYWEKSA-N 455.879 5.408 30 40 JKEB N#CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)NC3CCCCC3)cc2s1 408748262 AYYYSXJRKHRWGK-UHFFFAOYSA-N 450.589 5.227 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OCC 408760200 UIGCRMZFSFVHOY-MOSHPQCFSA-N 487.419 5.921 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(C)cc2)c(Cl)c1 408791413 XHVBUJYHZJBFIP-VWLOTQADSA-N 485.967 5.969 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408814105 RLTOOYBTJVVGCK-UUYOSTAYSA-N 493.057 6.451 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)S1 408859266 NRIAUDKCVBIZHK-XKZIYDEJSA-N 451.979 5.956 30 40 JKEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1 408890040 MYMXVNPTDDFFOV-NHDPSOOVSA-N 476.901 5.804 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Br)cc1 408908436 CLXLJBSLQMFJDZ-OYKKKHCWSA-N 470.323 5.781 30 40 JKEB CCCOc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cc1OC 408913783 RMKXPSQHZAXQAG-HSHJPCDPSA-N 478.658 6.983 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 408914063 SIBUJALOAQYGDC-DNLCFCFBSA-N 474.380 6.070 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4cccc(C)c4)cc3)C(=O)N2C(C)C)cc1 408915673 ZHVCPIHUPBOXMA-GIEPNVOJSA-N 456.611 6.895 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 408940704 OOQVQVXSNQMAEG-LCNRBEHESA-N 456.589 7.982 30 40 JKEB CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@H]1c1cccc(Cl)c1Cl 408986422 CGHBNGTVKXFMIL-FQEVSTJZSA-N 460.386 5.636 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 409071689 OXRWSXIWRVZRFA-STBIYBPSSA-N 478.061 7.192 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(Cc4cccc(Cl)c4)c4ccccc34)c2C#N)C1 409090688 NJCNTRWMNJMZLL-DJLXCBRGSA-N 486.084 8.178 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccccc1Br 409093592 ANMFDYOFBKFBDI-OPEKNORGSA-N 481.272 6.230 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OCC)c1OCc1cccc2ccccc12 409110928 AUGZCZNGMVFJIP-UHFFFAOYSA-N 472.028 8.120 30 40 JKEB CC[C@@H](C)Oc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409289882 IUBKADIWTFGDKP-QGZVFWFLSA-N 471.944 6.523 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OC 409294376 AIRZTCNMSUSTDL-UHFFFAOYSA-N 469.497 5.108 30 40 JKEB Cc1ccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409303544 HSURZMFMDHVAQA-UHFFFAOYSA-N 496.567 6.122 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cc2cc(Cl)ccc2o1 409340313 UWYYNUMFROZDSC-UHFFFAOYSA-N 452.967 5.878 30 40 JKEB CCCCCCCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330177 GWNXVQWAYKCLMS-MSUUIHNZSA-N 456.477 9.492 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)CC 1531224826 ANTFWFLRGXUVQW-PVLQNKMRSA-N 472.383 5.180 30 40 JKEB CC[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383542 KMOSRXQQHLWCEG-DCMOEJRUSA-N 476.374 5.886 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 1440051 PNNPWRDWIKFQGU-JMQGSBJISA-N 486.568 5.701 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)nc2sc(C)c(C)c2c1=O 1895149 WREVHMSLNMVOKV-UHFFFAOYSA-N 477.655 5.952 30 40 JKEB Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4F)c(SCC#N)nc32)cc1C 3026427 CIHWFNPQOHBHSJ-UHFFFAOYSA-N 454.577 5.339 30 40 JKEB CCCCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(Cl)cc1 3222976 QFLLSHAPCXZFJW-UHFFFAOYSA-N 488.444 6.435 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2 4047862 VDBAIGLFWBMIKT-BNHRFMORSA-N 472.588 7.245 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(N(C)c3ccccc3)cc2)n2c(nc3ccccc32)N1 5918277 IDLADDIHYXDLDS-LJAQVGFWSA-N 470.576 6.976 30 40 JKEB COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc([N+](=O)[O-])c(C)c1 9007500 WFBCYRFEXMSAHZ-XBXARRHUSA-N 461.558 6.290 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 9007860 HGWXOLTZRYYRMF-HSZRJFAPSA-N 488.540 5.925 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Cl)cc1 9480202 BQPXBLOBRXRIKC-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 11614463 WJCOBYKOUOYMCK-NRFANRHFSA-N 469.324 5.176 30 40 JKEB CCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OCCC)c1 12540883 FJFIGQDGILTOFG-FOWTUZBSSA-N 485.646 5.725 30 40 JKEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1cccc(C(F)(F)F)c1 12614081 GLGQMKABWLAUTN-BRJLIKDPSA-N 498.870 5.514 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@H]12 12659909 RFDKIHZDUCQJAN-JHDVNAQOSA-N 495.704 5.816 30 40 JKEB biogenic COc1cc(OC)c([C@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)CCC3)cc1OC 13567906 ZBMOPXBNUWFGAU-QGZVFWFLSA-N 475.463 5.259 30 40 JKEB S=C(NCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1Cl 13895174 UHGVEFKSZWHNED-VULFUBBASA-N 488.838 5.680 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 14069001 WSCQTYAOKOMCEY-DFBJGRDBSA-N 498.608 5.763 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCCC)cc2)cc1 16805728 ZOUVHLSDYZKZAN-AREMUKBSSA-N 484.552 5.214 30 40 JKEB CCc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4nc5ccccc5n4CC)c3c2N)cc1 19897739 GUKOYCGHZWXJKW-UHFFFAOYSA-N 466.570 5.162 30 40 JKEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C/c1cc3cc(Br)ccc3o1)C2=O 20625307 GONXVFQGWPEASW-LPYMAVHISA-N 470.363 6.139 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1 21722441 BWEGKMYSVGLNMK-AFJIDDCJSA-N 470.569 6.235 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2c[nH]c3ccccc23)cc1 22568023 IKFXWOYONMPTJU-JMQGSBJISA-N 460.537 5.942 30 40 JKEB N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCC(c2nc3ccccc3s2)CC1 27742860 FUPWMOLZPUWUJU-UHFFFAOYSA-N 450.951 5.772 30 40 JKEB CCN(CC)[C@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 35671595 QAVUOHKGQBHXSS-XMMPIXPASA-N 481.040 6.571 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3Cl)c2C(=O)Nc2ccc(Cl)cc2)C1 59720466 HEPJKHYIGYHYQH-HRXXRIAWSA-N 485.480 8.209 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 100403075 FHOGGVMUNIATCL-LEPGYMSLSA-N 497.447 8.190 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(O)\C=C\c1ccccc1 102650262 VCYOSUKANVUELY-BDHQTMCFSA-N 494.425 5.796 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 102874673 WNPCWBMPHYLOJQ-HOGKFDNTSA-N 497.016 6.172 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OCC 106688292 CRBGTUKKDUBLNU-UYRXBGFRSA-N 472.360 5.096 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1OC 111903135 XWZMEQOTDBXWFF-WOARFCOISA-N 454.567 6.170 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408540344 QKVXBDGPSFEAPC-HKOYGPOVSA-N 452.620 6.635 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408617141 HVLIZWVOPWDKKJ-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 408877272 USGASCMPJFZWHL-ZDLGFXPLSA-N 463.773 7.107 30 40 JKEB CCCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cccc1OC 408915052 WSJYPMTWASPRNQ-FFTYPLOUSA-N 464.631 6.729 30 40 JKEB CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 408947160 ZRBNGBOIDSZZSW-PIHCHOLXSA-N 473.414 7.425 30 40 JKEB COC(=O)c1cc(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)ccc1Cl 408965531 IIIYWHVXIVNMAM-LGJNPRDNSA-N 453.878 5.163 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 409003284 ZFBRVWCBVSSUQC-ONUIUJJFSA-N 496.563 5.198 30 40 JKEB Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N/c1cc(Br)ccc1Br 409077958 GTGVFHGDXFAQEZ-LGJNPRDNSA-N 489.251 7.136 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1F 409097187 HTXWYKUWSXHIED-VPUKRXIYSA-N 467.850 6.317 30 40 JKEB O=C(COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)Nc1ccccc1 409104886 KRZOWEWPVFTKCY-LGJNPRDNSA-N 458.396 5.077 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409153693 MPUUFNSESXCPTM-FOKLQQMPSA-N 495.387 6.681 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 409168892 UYTVGROTQSWQLC-WSDLNYQXSA-N 495.387 6.681 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1 409218386 UVKJJFOCPHLANA-IKMQVZDESA-N 451.592 5.102 30 40 JKEB COc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)c([N+](=O)[O-])c1 409302848 GUXFUMIKCUVSME-UHFFFAOYSA-N 499.571 5.651 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Cl)cc1Cl 409313325 BMDMBECEEYRQIP-UHFFFAOYSA-N 479.205 6.396 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)CC)c2ccccc12 409321832 JVGNZFDQFZFOQC-QGZVFWFLSA-N 493.449 6.618 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3C(C)C)c(OCC)c2)SC1=S 409329788 IHHCFNJKDMORGM-HAHDFKILSA-N 496.654 5.613 30 40 JKEB C=CCn1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409331483 FUXBXGCHZSYJAM-MRXNPFEDSA-N 463.379 5.695 30 40 JKEB OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 642882536 JXHGTUTZOOYYGW-UHFFFAOYSA-N 456.189 5.913 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCc2ccccc2)cc1 1531099628 DZLRBPDCIOUIHC-NTFVMDSBSA-N 490.401 5.918 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1cccc(F)c1 1531383192 ZELJNGMOFMGPJS-BIZUNTBRSA-N 493.538 6.063 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C1=O 1106860 YJLCQZMCWIDSLO-BUVRLJJBSA-N 460.530 5.482 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C)cc2)cc1 1414686 LJDTWMZGGBHCEZ-AREMUKBSSA-N 450.538 5.606 30 40 JKEB COc1cccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)c1 1459007 GHHAOZBZPUPKGM-QNLPTKCRSA-N 494.635 6.950 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)cc1)c1ccccc1Cl 1882830 DDULOECXYBCLBK-STBIYBPSSA-N 452.897 7.118 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1O 3035807 LCSYOOYIAASGOM-OPEKNORGSA-N 472.284 6.565 30 40 JKEB CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)c3ccccc3)c3ccccc23)cc1 4366248 RHBVMOPMEXFYAE-UHFFFAOYSA-N 484.667 7.315 30 40 JKEB in-vitro CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C(C)C 5948553 IVAAXOSLJGMVAF-GDLZYMKVSA-N 483.608 7.109 30 40 JKEB CCc1ccc(OC[C@H](O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 8444040 PINGXXDSSHANCA-DEOSSOPVSA-N 466.606 6.382 30 40 JKEB CCOc1cc(/C=C/C(=O)c2cccnc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 8825478 RLHMENVYTNPLOR-CSKARUKUSA-N 470.447 5.413 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@H](O)C[S@](=O)Cc1ccccc1 8925886 VELFMEKTXQNGAD-VTLMBFNKSA-N 490.675 5.751 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@@H]3c2cccnc2)cc1 8964789 UMIGXZBJCSTTLB-SMSORMJASA-N 481.596 6.037 30 40 JKEB biogenic CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 9240073 VYMJSXTXJCSUIY-TXTDGAROSA-N 498.623 5.120 30 40 JKEB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1-c1ccc(C)cc1 9545557 QOKBJQYTDKLAGA-UHFFFAOYSA-N 489.988 5.507 30 40 JKEB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)no2)cc1OC 9597857 UMKINZOUMDMQSC-OAHLLOKOSA-N 465.575 5.695 30 40 JKEB COc1cccc(-c2nc(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)cs2)c1OC 9868501 BRTTVHZKGOOOIB-CYBMUJFWSA-N 453.589 5.066 30 40 JKEB Cc1cc2cc3c(nc2cc1C)S/C(=N/C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 13562194 BSTKHKMPCOSFCX-ZPKNHPDFSA-N 461.587 5.223 30 40 JKEB COc1ccc(-c2csc(C3=C(N)N(CC(c4ccccc4)c4ccccc4)CC3=O)n2)cc1 13655213 XRAURLJDABFFSP-UHFFFAOYSA-N 467.594 5.163 30 40 JKEB C=CCn1c(C)c(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc21 16249790 NJHGXGOGQQQQNG-MIXAMLLLSA-N 453.611 7.079 30 40 JKEB O=C1C(=O)N(c2ccccc2)[C@]2(c3ccccc3)C1=C(c1ccccc1)O/C2=N\c1ccccc1 18183163 HUKOTZSDCBJAET-HNWSYWITSA-N 456.501 5.670 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccc2)cc1 35165401 SIPSGPUNCLIGGW-HHHXNRCGSA-N 496.563 5.396 30 40 JKEB CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/C=C\c2ccccc2)cc1 100010128 IFMDLEXQMACTLP-NTDJFUTDSA-N 460.770 9.962 30 40 JKEB Cc1ccc(N2C(=O)CS/C2=N\C(=N/c2ccccc2)SCC(=O)c2ccc(Cl)cc2)cc1 102944519 XABBKADEKOJUAL-BOQRKYGMSA-N 494.041 6.388 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)Nc1cccc3ncccc13)CC[C@H](c1ccccc1)C2 215674587 FVSDTGBDMNGZHX-IBGZPJMESA-N 450.567 5.505 30 40 JKEB CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC 408538655 BDSMKNPPKDIOSY-UHFFFAOYSA-N 493.688 6.970 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4ccccc4)o3)c2C#N)C1 408582665 OQMMJOSDJVSVKH-KRWDZBQOSA-N 480.659 5.865 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408600911 HADMWWOFPQJQGA-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)S1 408755306 JKTZAJGCNKATHR-FBHDLOMBSA-N 456.398 6.601 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)c2C)cc1 408764206 QPDLOMYXOVMXFW-QRVIBDJDSA-N 450.007 6.510 30 40 JKEB O=C1/C(=C\c2ccccc2OCc2ccccc2)S/C(=N\c2ccccc2)N1CCc1ccccc1 408906768 KEAUUJGJXDPNTR-SVBZZGHISA-N 490.628 7.112 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Cl)cc(OC)c2O)S/C1=N/c1ccc(N2CCCCC2)cc1 408928408 AXDMOSCDDRCBIF-SXVBQMOPSA-N 472.010 5.668 30 40 JKEB Fc1ccccc1/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1 409186479 CMYNJRVIFBPPRP-MSXFZWOLSA-N 463.144 6.680 30 40 JKEB CC(C)OC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc1 409186813 IENMHVQRKSCRMS-NVMNQCDNSA-N 465.358 5.215 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409232724 BQHYXPMIGQUDMI-WPWMEQJKSA-N 496.607 6.103 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409275050 HNTRBMMFYCPDIL-GFCCVEGCSA-N 478.774 5.189 30 40 JKEB CC(C)(C)Cn1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409286879 ZYGBRWSQBTVUQC-UHFFFAOYSA-N 493.449 6.340 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC)cc1C 409310638 BSFFYIKKKOIUOX-UHFFFAOYSA-N 486.410 5.490 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC#N)c2ccccc12 409318094 WZKCUACWNJRVAA-OAHLLOKOSA-N 476.378 5.341 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12 409401581 DIVHPOXCVCXTNA-UHFFFAOYSA-N 481.555 6.678 30 40 JKEB O=C1C[C@H](c2ccc(-c3ccccc3)o2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733456 LMIKDUTVALJRPS-XYCMHOAJSA-N 492.483 5.775 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC)ccc2ccccc12 1531283151 FUKXTYOSZHHPOR-NXYZXBHKSA-N 464.363 5.717 30 40 JKEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1 1282853 RFEFSPZBVXRPDV-NRFANRHFSA-N 452.967 5.254 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2 1409688 HVPOIIKPYHIFOH-OOWIMERYSA-N 470.572 6.901 30 40 JKEB Cc1ccc(-n2c(NC(=O)c3ccc(Br)o3)c(C#N)c3nc4ccccc4nc32)cc1 2286527 SIIYZGJTXIIHIG-UHFFFAOYSA-N 472.302 5.362 30 40 JKEB Cc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 2345465 HKBYQYNQNVNIQE-QHCPKHFHSA-N 466.541 5.179 30 40 JKEB CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(Cl)cc1 2413661 FDSASFTYOIJYKO-RWPZCVJISA-N 458.953 5.410 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc4ncccc34)N(C3CCCCC3)C2=O)Sc2ccccc21 4082104 GUFJNMWXJMDDNW-CNPBBGJZSA-N 472.639 6.542 30 40 JKEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(OCC)cc1)c1ccnc2ccc(OC)cc12 8452309 RDNYIXWOKCOROQ-LSLDQUOOSA-N 472.585 5.437 30 40 JKEB COc1cccc2cc(C(=O)Nc3cccc(C)c3)/c(=N/c3sc4c(c3C#N)CCCC4)oc12 8455745 UCJNQWHTWINOMF-BXVZCJGGSA-N 469.566 6.047 30 40 JKEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 8821232 XCJRWUZZUGXQRX-RQZCQDPDSA-N 467.736 6.938 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 9308783 QGCCZFACCRCTLP-HHHXNRCGSA-N 494.547 5.649 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2c1ccccc1 9483089 PTYVVVLPLIEFCF-HHHXNRCGSA-N 455.558 5.212 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4F)c4ccccc34)S2)cc1 9720918 UOMMGTYPBIKAMD-MYYYXRDXSA-N 471.557 6.119 30 40 JKEB COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nnc2-c2ccccc2)cc1 9885085 URIXUIKUFDSGHS-UHFFFAOYSA-N 487.560 5.121 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)nnc1-c1ccc(OC)cc1 12808359 AKIWBCMBRSJVKK-RUZDIDTESA-N 484.625 5.332 30 40 JKEB C=CCSc1nnc(NC(=O)CCn2nc(-c3ccc(Cl)cc3)n(CCCC)c2=S)s1 12904786 DVLAWEIIGSMVBW-UHFFFAOYSA-N 495.099 5.693 30 40 JKEB CCOc1ccc2nc3c(cc2c1)CN(Cc1cccs1)/C(=N\c1ccccc1C(=O)OC)S3 13511109 YHKNDINKADJPLZ-BYCLXTJYSA-N 489.622 6.277 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccs3)cc2)c1 13549716 CPQTUMNZSKCJCA-AREMUKBSSA-N 496.588 5.809 30 40 JKEB Cc1cc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2nc1-c1ccccc1 13574756 PWPOZLMWSJLIEB-BUHFOSPRSA-N 495.629 7.064 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccc(F)cc1 13681421 PVNLJBIZJQOSJM-NKVSQWTQSA-N 452.821 5.181 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14408080 PCXAUFIWWORPDT-NDCOSSLMSA-N 486.571 5.853 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(F)cc3)c2c1 15920366 HFCSORCOLUMEID-HSZRJFAPSA-N 476.529 5.198 30 40 JKEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc(Br)ccc2O)ccc1O 16363094 MCLMRFSDDQCYKG-WYMPLXKRSA-N 452.308 5.243 30 40 JKEB C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nn(CC(=O)Nc2ccccc2C)c1=S 16769646 SSXZDWKVSZVPEU-UHFFFAOYSA-N 462.406 5.466 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2c(Cl)cccc2Cl)cc1OC 18197993 QRDFSQJWBXVQMM-WHEQGISXSA-N 471.344 5.018 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 18250742 LYWQNZVLCGBJLO-LGGPFLRQSA-N 470.638 7.229 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)c(OC)c1 22145119 ZQTKZJAFAKBJKW-XBBWARJSSA-N 462.549 6.210 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)SC1=S 26712879 ILUQMANGCIWCIY-UNOMPAQXSA-N 476.417 5.424 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(O[C@H](NC(=O)CCC)C(Cl)(Cl)Cl)cc2)SC1=S 26967271 GQGROHDMYQXPJQ-IFCKCIONSA-N 493.865 5.065 30 40 JKEB C=CCc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 27792596 PZCYYLMXDRIDOU-QFIPXVFZSA-N 467.569 5.373 30 40 JKEB Clc1ccc(-c2csc(N/N=C\c3ccc(OCc4ccccc4)cc3)n2)c(Cl)c1 31854548 IWWCVOYYUKANRZ-ZMFRSBBQSA-N 454.382 7.142 30 40 JKEB Cc1ccc(C)c(S(=O)(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)c1 33417114 HUFMUMHXASSWIB-YUMHPJSZSA-N 478.549 5.041 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 33930685 WNWYRMLAWOBHBG-PGXOYOEPSA-N 493.575 5.546 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(C)c4O)c3)nc2c1 38180035 HDCIVACANLAUAR-FYDYWCEBSA-N 463.375 7.535 30 40 JKEB CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(O)cc3)cc2)cc1 59663761 IDIAUBRLHSZFIX-UHFFFAOYSA-N 462.542 6.570 30 40 JKEB CC(C)C[C@@H]1N(C(=O)Nc2ccc(C#N)cc2)c2ccccc2-c2nc(=O)c(-c3ccccc3)nn21 95946445 VWNQNKFHTYLPGH-XMMPIXPASA-N 476.540 5.441 30 40 JKEB C(=N/c1ccc(C23C[C@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cc1)\c1cccc(Oc2ccccc2)c1 96305051 YGUOVAPULZJKPY-WLLQDKKRSA-N 483.655 9.019 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1 101101290 PLJXDVLZHGGUOP-YDJIHCHBSA-N 483.749 5.119 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1 102523981 GLSDJESHTTYGAC-NHFXJNLRSA-N 464.905 5.715 30 40 JKEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)n1 102856783 ZTVUDJRBZSSKLH-NXLSWJSLSA-N 468.534 5.870 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102859027 GPKZMRMAPWARKL-YDJIHCHBSA-N 462.552 5.301 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1Cl 102873161 VAASGYQMOOVWJW-WOOAAIBNSA-N 472.925 5.187 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 102877704 UJCFBCVETQNXTI-VJJXQLHZSA-N 464.590 6.521 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102930855 WXOPRGPBFOSOSV-ZLYDLHQSSA-N 483.564 5.421 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 102931316 YOBBYNSMQXJTOK-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB CCCCCCCCCCCC(=O)N(CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C 104192867 SCJVEFKQXGAHHC-UHFFFAOYSA-N 455.680 5.915 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)s1 108160528 FXBXAHODOVJYGC-GVVDVGIHSA-N 450.372 6.085 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@@H]4C)S2)cc1 223603646 YTMNPBNIJLMZJK-QETRNLNESA-N 461.675 6.950 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4C)cc3)c3ccccc32)c1 408542361 LEXZZQPXBWWBIT-BIZUNTBRSA-N 474.560 7.328 30 40 JKEB COC(=O)Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 408769395 SUHFLLQODLBOIA-TXOYAAFXSA-N 481.577 5.619 30 40 JKEB Cc1ccc(C(=O)O)cc1/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C 408785457 ZNWHLTIPEUTWRU-FMCGGJTJSA-N 458.299 5.456 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1cccc(Cl)c1 408815033 RHHOBBOBHGRIGX-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408848502 XAFRBGLRUJMBJI-NRFANRHFSA-N 480.358 5.145 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc1OC 408849572 XIWAAIGSSLUKCA-BBQFQXQASA-N 498.648 7.193 30 40 JKEB Cc1c(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc2n1Cc1ccc(Br)cc1 408931340 KHCFAUXWAWKAJY-RDRPBHBLSA-N 488.429 6.348 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1Br 408937102 HWWJZYCCWXQPLW-ANNWOJBOSA-N 499.452 7.899 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OS(=O)(=O)c1ccccc1 408957622 VGZDZPMUVXFPCY-WGOQTCKBSA-N 493.610 5.731 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1Cc1ccccc1 408968021 YQYRHRBOSFUHQR-UDWIEESQSA-N 456.398 6.352 30 40 JKEB Cc1nc(N)c(C#N)c(-c2ccc(OCc3ccccc3C#N)c(Br)c2)c1-c1ccccc1 408979325 MMFLDEWJNYXOJQ-UHFFFAOYSA-N 495.380 6.391 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O 408997888 OVYRBNKIURGYKN-YUMHPJSZSA-N 468.597 6.205 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(CC)C1=O 409054156 NEYFRSZBWDBDKO-BVGVAWRYSA-N 460.555 5.951 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1cccc(Cl)c1 409068393 SNOJHXOKIPISST-JVWAILMASA-N 450.922 6.705 30 40 JKEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCCC4)c(F)c3)C(=O)N2Cc2ccco2)cc1 409072337 NBEXDDOUJOCXRG-VYYDMKJGSA-N 477.561 5.832 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 409075112 UPTWBURNQGSYFX-UHFFFAOYSA-N 477.645 6.138 30 40 JKEB COc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2 409092939 XZICQJYVKDTRGH-KNNQWDAGSA-N 481.061 7.564 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)cc1 409096298 KLSSMUNFDNDAOD-SRZZPIQSSA-N 474.292 5.873 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409124749 BQDXJPKPKMAVIF-HMMYKYKNSA-N 488.403 5.692 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O 409140350 DAUFTMCXNVFPCM-FYJGNVAPSA-N 453.325 5.804 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1cccc(F)c1 409202068 ONMQCQNPTHNXJI-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 409210925 HMCVENYMEBKASV-MFKUBSTISA-N 459.951 5.574 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3-c3cccc(C)c3)cc12 409296959 VDBVRZXRZUNIJN-UHFFFAOYSA-N 474.520 5.800 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409302938 HJKAVRZDZACOLS-HNNXBMFYSA-N 456.384 5.516 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cn2)c1C 409318817 ZVCZNEOIYFUCIY-UHFFFAOYSA-N 478.394 5.105 30 40 JKEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 409321270 SJOYGICCDROICN-CYBMUJFWSA-N 492.801 5.615 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc([N+](=O)[O-])c1O 409348654 RRYRHNUMDISJND-OKCVXOCRSA-N 481.508 6.865 30 40 JKEB O=C(OCCC(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(C(F)(F)F)C(F)(F)F 1083809881 ZRYAFSXQTLCQOC-UHFFFAOYSA-N 454.154 5.586 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037875436 QOMJUJPVLWKCCD-YHZQYDDPSA-N 457.010 6.945 30 40 JKEB CSc1ccc([C@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 668712 OXVNENPMBOZZRW-CUNXSJBXSA-N 495.648 6.112 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1836054 MQTFUFZFQLZLFH-UHFFFAOYSA-N 471.626 5.585 30 40 JKEB C=CCN(C(=S)Oc1ccc(C(=O)Nc2ccccc2Br)cc1)c1ccccc1 2068496 AWGBAEMJDCNIME-UHFFFAOYSA-N 467.388 6.058 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)s2)nc2scc(-c3ccccc3)c2c1=O 2180577 WBXQQPIHAYWJHM-UHFFFAOYSA-N 459.017 6.001 30 40 JKEB COc1ccc(C2=C(/C=N/c3ccccc3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC 2290865 SLMZMQHFSQQHBK-PLFABGOGSA-N 461.561 7.350 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1C 2305833 PKQITBXHSSGUNZ-IWIPYMOSSA-N 489.666 6.270 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2392133 FQALKHIBKXBMNY-UHFFFAOYSA-N 492.044 5.848 30 40 JKEB CC(C)(C)c1ccc(CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3s2)cc1 3094837 GBKLDZCFTXKQES-VULFUBBASA-N 477.611 7.251 30 40 JKEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(Cl)cc1Cl 8821147 WQZVYSHFKLLXNU-RZNTYIFUSA-N 451.684 6.557 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8837061 VTJFJQXXKZUNOE-OAQYLSRUSA-N 492.578 5.466 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c2cc(OC)ccc21 8991613 SEIGJZAUBUNLRT-LGJNPRDNSA-N 453.494 5.814 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9007815 FZJCMAKKBVKECJ-OAQYLSRUSA-N 460.580 6.066 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 9019985 JICKGDHCUOWZQD-HSZRJFAPSA-N 463.917 5.530 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc(Cl)cc1Cl 9195411 UXOPYRUXRKRSEH-KVSWJAHQSA-N 498.237 7.402 30 40 JKEB C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)c1ccccc1n2CC 9353240 OPXLNSVMXUIMCV-UHFFFAOYSA-N 470.536 5.597 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9358795 AQXIHTCOALPYMR-WINIVTDRSA-N 498.579 5.362 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 9462938 IDOWGYXMBQKCCZ-HSZRJFAPSA-N 458.470 5.301 30 40 JKEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OCc3cccc(Cl)c3)ccc21 9577101 RBBKFUCKIGIWBT-AFPJDJCSSA-N 499.744 6.164 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c(C)c1 9994379 QNLWVHRJFVVPEW-DEOSSOPVSA-N 460.505 5.096 30 40 JKEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccccc2)n1 13844087 KZATWLQJJBFZMV-UHFFFAOYSA-N 476.671 6.756 30 40 JKEB O=C(Nc1ccccc1OCC(F)(F)F)c1ccc(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1 15240094 RSGJYTVCHGILJG-UHFFFAOYSA-N 470.297 5.067 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 15920362 VTUBKZMSOCZUEZ-XMMPIXPASA-N 488.565 5.068 30 40 JKEB N#CC1(C#N)[C@@H](c2ccccc2F)[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]21 16476891 SFYNUMRXIVLJBG-CCDWMCETSA-N 453.904 5.763 30 40 JKEB O=C(/C(=C/Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1)c1ccccc1Cl 16523759 FUHRRLSJOJBWMD-AQTBWJFISA-N 480.311 5.003 30 40 JKEB CCCCCCO[C@H]1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1nc2c(Cl)cccc2s1 16638193 URUXMIJQFZUHCX-ANCZKMTESA-N 477.413 7.097 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1Cl 20228394 OZPXTMKDMWFKOU-WYMPLXKRSA-N 490.741 6.044 30 40 JKEB Cc1ccc([C@H]2C3=C(C[C@H](c4ccccc4Cl)CC3=O)Nc3ccccc3N2C(=O)CCO)cc1 27839532 SKSIDSVGKRUUHZ-WRONEBCDSA-N 486.999 5.931 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CCCC3)c(C)n1-c1ccc(I)cc1 59426348 OJGKYVGQBDBXFF-DHRITJCHSA-N 485.394 6.261 30 40 JKEB 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30 40 JKEB CCCCCCCCOC(=O)[C@H](C)OC(=O)CCC(=O)O[C@@H](C)C(=O)OCCCCCCCC 104049842 WYULLQCMLGOUFW-VXKWHMMOSA-N 486.646 5.437 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1OCC 106897372 QNBZKONPRSWIEQ-FXBPSFAMSA-N 479.664 5.891 30 40 JKEB Fc1ccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1Cl 107746058 HPBXNEVFDVXCNK-YUMHPJSZSA-N 483.979 5.351 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)SC1=Nc1ccccc1 260572439 VKRHEQIAXLANDV-DMMFFJLOSA-N 459.659 7.029 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)n1CC 408560138 BLRPLWMZCWWBHK-UHFFFAOYSA-N 471.696 6.282 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)S2)c(C)c1 408723787 NDTDUDLVLOSTEA-FSJBWODESA-N 483.420 7.081 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc(F)c1 408891701 BOUSXWIVVQMOEL-UHFFFAOYSA-N 461.533 5.457 30 40 JKEB Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)o1 408963836 POVZBYGUEXERIM-VCHYOVAHSA-N 473.337 6.152 30 40 JKEB O=C1/C(=C/c2ccccc2Cl)S/C(=N\c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 408980100 UTZOIDKCDSIRQS-IGYNHCCJSA-N 478.913 5.606 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)o1 408987713 BRUKYSLJVZLSJP-YVLHZVERSA-N 498.542 5.979 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)SC1=Nc1ccc(N(C)C)cc1 409008849 MSJKZPCIZZAZIC-WNOHRPASSA-N 465.022 6.129 30 40 JKEB COc1ccc2c(c1)Cc1sc(/N=C\c3c(OCc4ccccc4)ccc4ccccc34)nc1-2 409056944 NRWPIGBXKGNPAU-LQNQUEJISA-N 462.574 7.206 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)S/C1=N/c1ccc(Cl)cc1 409082186 PQBMYXMVZYAGOM-TXFBGOCOSA-N 465.800 6.125 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(OC)cc2)N(Cc2ccco2)C1=O 409105130 GOQKVIHKWKHGPT-WJEPFGLZSA-N 468.962 6.145 30 40 JKEB CCOc1ccc(/N=C2/S[C@@H](Cc3cc(OC)c(OCC)cc3Cl)C(=O)N2CC)cc1 409148022 XTNHMMMYGRBSHK-KZKMBZSSSA-N 462.999 5.340 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccc(Cl)cc2)cc1 409298347 MUZGHZQDPXIBPF-UHFFFAOYSA-N 484.806 6.154 30 40 JKEB C=CCn1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)c2ccccc21 409354590 ILCSUGGJTMJREF-HNSNBQBZSA-N 455.561 7.993 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409357850 KKQLNFLQBGSSAA-QGZVFWFLSA-N 498.052 5.463 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 409365399 ZZNAOOBQMPSJIK-UHFFFAOYSA-N 497.448 6.074 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC(C)=O)ccc2ccccc12 1531289825 ZJINJVFOZIOIAC-JFLMPSFJSA-N 492.373 5.462 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)CC 1531337296 VJGZTFCAABHSRT-JZCUADNKSA-N 456.384 5.561 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Cl)c1O 1434720 QEZNAQIFPZSAKI-QLXKLKPCSA-N 460.961 6.342 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 1464668 VZZIUWPVTBGONS-MRXNPFEDSA-N 480.760 5.590 30 40 JKEB Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(Cl)cc2Cl)n1 2268323 SQXQPWXBPDLXLU-UHFFFAOYSA-N 498.201 6.628 30 40 JKEB O=C(c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1 3152337 BUUBDHMWSRMSNH-UHFFFAOYSA-N 472.456 5.534 30 40 JKEB N#Cc1ccc(CC(C#N)(Cc2ccc(C#N)cc2)c2nc(-c3cc(F)ccc3F)cs2)cc1 3326682 UGMCVRVCGFGANR-UHFFFAOYSA-N 466.516 6.078 30 40 JKEB COc1ccc(Cl)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1C1CCCCC1 4108376 KQUMVVSEZXUJJI-NPGCFZLRSA-N 486.062 6.655 30 40 JKEB CC1=C/C(=N\N=C2C=CC(C)(C(Cl)(Cl)Cl)C=C2)C=C[C@@]1(C)C(Cl)(Cl)Cl 5411899 YPRVSWSSMZWLTJ-AQUCZLKESA-N 461.047 7.179 30 40 JKEB CC(=O)Nc1cc(Nc2ccccc2/N=C\c2cc3ccccc3[nH]2)c([N+](=O)[O-])cc1[N+](=O)[O-] 8385597 QQRDQEXOKWNFCZ-CFRMEGHHSA-N 458.434 5.437 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(-c4ccccc4)cc3)c2C#N)cc1 8441129 HAUGGEIJJRMZHW-UHFFFAOYSA-N 496.635 8.238 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)/C=C/c2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 8758724 UJKHRYXZDPGZGM-DHZHZOJOSA-N 472.980 5.068 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc(Cl)cc1 8820868 ONKMQOCCAJFLDK-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 8821049 HBWPOMZHOCLMOC-HYARGMPZSA-N 475.367 6.754 30 40 JKEB COc1ccc(CO/N=C(\CSc2ccc(Cl)cc2)c2sc3ncnn3c2C)cc1 8873100 OOIGJZXSIRJPMI-NCELDCMTSA-N 458.996 5.474 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1 8896164 WGTGZPRVVULFHD-OAQYLSRUSA-N 462.477 5.666 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@H]2c1ccccc1 9158235 YLKYHSMWIXOTNT-SVBPBHIXSA-N 450.538 6.172 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9271528 JTMXXNNZMFDGAQ-XMMPIXPASA-N 498.604 6.385 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9311881 SUVYPAIOLOSCEU-UZTOHYMASA-N 481.548 5.353 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)nc2scc(C3CC3)c2c1=O 9315841 KBDRVSHAEIJHRD-YWZLYKJASA-N 465.644 5.196 30 40 JKEB CCOc1ccc(-c2csc(/C(C#N)=N/Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 9404406 JTBKMZVJMIGLAI-OGLMXYFKSA-N 450.873 6.221 30 40 JKEB CCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 9461695 GFPOILCIZSXVCS-AXLPEMCNSA-N 480.431 6.237 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 9471262 ALSFHNLOZSPUJD-FQEVSTJZSA-N 468.387 5.397 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3nc4ccccc4n32)c(OC)c1 10035358 NSILPKYXIGVCAE-CBZJRKILSA-N 485.971 6.123 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)cc2)c1 13553120 QUKVNXIHUKEQLC-MHZLTWQESA-N 497.522 6.085 30 40 JKEB COc1cc([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567934 QHUHNGSWHHPJAW-QGZVFWFLSA-N 455.938 5.202 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14088299 CYFWBFLXYUZDLE-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccs3)c2c1 15920371 PKJAGLWOJBRVFI-NRFANRHFSA-N 464.568 5.121 30 40 JKEB C=C[C@H]1C[N+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 16227767 XVQMMBCGLUVWHV-SAXSZVQXSA-N 494.453 5.651 30 40 JKEB C(=N/c1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1)\c1cccc2ccccc12 18173375 AZOMFUIEYVFQCN-AMLVYAFNSA-N 478.639 8.468 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccs1 19923294 DWZSUJLTRKWBCC-HSZRJFAPSA-N 454.636 5.619 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 20189720 GOALMQUSTSQIMA-RUZDIDTESA-N 464.606 5.129 30 40 JKEB Cc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4Cl)CC3=O)Nc3ccccc3N2C(=O)CCO)cc1 27839558 SKSIDSVGKRUUHZ-ACSYHNTCSA-N 486.999 5.931 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 27988923 ZLTBJWISBCTEMQ-HSZRJFAPSA-N 495.362 5.732 30 40 JKEB C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F 33957395 MZASFPZPUCODOP-LEHITKEWSA-N 462.462 6.419 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)S1 36633752 CQUJGKPARHMCLQ-XSMOSBQLSA-N 486.513 5.142 30 40 JKEB N#Cc1c(/N=C/c2cc([N+](=O)[O-])c(N3CCCCC3)cc2N2CCCCC2)sc2c1CCCC2 59419062 QZBXRQJVSTZHQT-MTDXEUNCSA-N 477.634 6.138 30 40 JKEB CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@H](O)c1ccccc1 101362845 YMVWORYGRSZHAY-CLJLJLNGSA-N 483.630 5.124 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102524308 YGPLIFMVKJUYLV-ZHHPLPSFSA-N 470.550 5.548 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2cccc(F)c2)no1 102570844 NFQUKNJLCQCKCB-NHFXJNLRSA-N 499.336 5.500 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102715751 WNZUGVUGYNGZHP-AYWGPLOBSA-N 472.566 6.201 30 40 JKEB C[C@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]21F 142086376 UFJBZZBHLIAIBE-JJYYJPOSSA-N 458.111 5.606 30 40 JKEB O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F 169795676 JWEXSCUIJLFHDV-UHFFFAOYSA-N 494.097 5.736 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccccc1I 408550401 GXFCZUODIUGBMC-AUWJEWJLSA-N 475.138 5.490 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1 408634068 OODQIMYCFVFAFB-XKZIYDEJSA-N 489.940 6.058 30 40 JKEB Cc1cc(/C=N/Nc2nc3ccccc3n2C)c(C)n1-c1ccccc1I 408662257 RDXLBOGJJPDINC-YDZHTSKRSA-N 469.330 5.031 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OCc1ccc2ccccc2c1 408911580 OAQHNPJXXQCONN-UHFFFAOYSA-N 474.556 7.009 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)ccc1OCc1ccccc1 408915613 YXPVRFAHFNLGIO-GEZLPURSSA-N 472.610 6.461 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc(Br)c1OC(C)C 408962980 WQXKAHKPUKZLSU-LICLKQGHSA-N 465.344 5.276 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3cccn3-c3cccc(Br)c3)C(=O)N2CC)cc1 409016274 QRCYXZJDKNHCNB-DMEHKQLVSA-N 496.430 6.262 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OC)c1OCc1cccc2ccccc12 409112910 MJLHNWXKWSTMNO-UHFFFAOYSA-N 458.001 7.730 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2cc(Cl)ccc2C)cc1 409202670 SSBBUXOYVSJXTE-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB CCc1ccc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 409210373 KPENJQQNORMTER-LGJNPRDNSA-N 463.202 7.648 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Br)c1OCC 409216384 HSTYIBNYJPWIMD-FKSSYULRSA-N 489.479 7.081 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1 409218272 ZUVPFBKJCIVYQU-CVKSISIWSA-N 499.361 6.484 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OCC 409220284 WDNYZXPPYZHECT-RGVLZGJSSA-N 490.940 5.118 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)O)c(Cl)c2)S/C1=N/c1ccc(OC)cc1 409242337 QXRAPQLNDZHRJQ-FYSQBISVSA-N 481.357 5.089 30 40 JKEB CC(=O)n1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409294432 OPVDKJMTNVOCQM-UHFFFAOYSA-N 465.351 5.088 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 409306169 PDCIDYUVNDAWKW-MRXNPFEDSA-N 497.979 5.230 30 40 JKEB Cc1c(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 409333141 CJWPVWYRAAPKJS-OJMCJEEDSA-N 498.460 7.179 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1C 409350566 SBMLRWRMBCTLNA-LJQANCHMSA-N 477.634 5.118 30 40 JKEB O=C1C=Cc2ccccc2/C1=C/C=C1\Oc2ccc3ccccc3c2C=C1C(=O)c1ccccc1 409415739 YPZPMEPZKJQBBS-BYBFYMNVSA-N 452.509 7.062 30 40 JKEB CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@@H]3CC[C@@]21C 504650161 NTOCRBMSRJCASZ-LGTCIDTJSA-N 498.689 5.020 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(F)cc2)cc1OC 648457 KQPAHAVSQAUQBR-NFQMXDRXSA-N 493.575 5.404 30 40 JKEB C[C@H]1CCc2nc(SCC(=O)NCc3ccccc3Cl)c(C#N)c(C(F)(F)F)c2C1 663968 LAHLECHNWQJWOE-LBPRGKRZSA-N 453.917 5.159 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])c1c(O)nc(SCc3ccccc3Cl)nc1N2 959842 NSAAXMNCVMPVMT-IBGZPJMESA-N 494.960 5.601 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 2082366 BRTMLCJREDQZCP-OAQYLSRUSA-N 492.410 5.255 30 40 JKEB CSc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(SC)cc4)c(C)c3)cc2C)cc1 2941669 AGKUHGYFYBKSIM-GKTLAHRSSA-N 480.702 8.915 30 40 JKEB CC(C)(C)C(=O)N=C1C(c2ccccc2)(c2ccccc2)SC1(c1ccccc1)c1ccccc1 4265435 DBKMPOIKZCKDTP-UHFFFAOYSA-N 475.657 7.635 30 40 JKEB biogenic CC(C)c1cccc(C(C)C)c1N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 6146362 DYDMEVOODVQXGR-UHFFFAOYSA-N 455.023 6.834 30 40 JKEB CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 8432514 JOKLTBFCQNKXMC-HHHXNRCGSA-N 460.618 6.665 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc(C(F)(F)F)cc1 8817427 CCTSECXVPYHOKH-FQEVSTJZSA-N 482.424 6.411 30 40 JKEB COc1ccc(Nc2nc(N/N=C(\C)c3ccc(Cl)cc3)nc(Nc3ccccc3)n2)cc1 8872774 JSAXWOWDIFTVRD-WCMJOSRZSA-N 459.941 5.857 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)c1ccccc1 9210638 WKKYSLTXJZSPGR-IGSWSUAKSA-N 469.320 6.293 30 40 JKEB N#Cc1ccc(CN2CCCN(C(=O)c3ccc(-c4nc5ccccc5s4)s3)CC2)cc1 9591477 XPTGNZNYXNFXON-UHFFFAOYSA-N 458.612 5.245 30 40 JKEB CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 9763404 XRQSODHXEHBEMN-RMWQGCJTSA-N 493.551 5.865 30 40 JKEB Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O 11869425 JMOPOAMMDNBXFB-DICXZTSXSA-N 492.483 6.749 30 40 JKEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2F)c(Cl)c1 12402400 FPTTUDYLOQNUPB-HHHXNRCGSA-N 476.979 7.280 30 40 JKEB biogenic,in-vitro O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 12739150 DXMJOWWPFLQWSA-UHFFFAOYSA-N 499.411 5.017 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1cc(C)ccc1OC(F)F 12790849 LLBYUSLFRJDYAB-UHFFFAOYSA-N 463.481 5.067 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(N(C)C)cc2)ccc1Cl 13112430 TZGBOPPDMZXVMP-UHFFFAOYSA-N 487.984 5.179 30 40 JKEB CN(C)c1ccc(/C=C(/c2ccc([N+](=O)[O-])cc2)c2nnc(/N=C/c3ccc(N(C)C)cc3)s2)cc1 13575604 RUZYELKVEURXJA-OMTYBJBPSA-N 498.612 5.918 30 40 JKEB CCOc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1O 15015787 OOBCRINKPQZPCR-ZHUSSGSBSA-N 495.398 6.362 30 40 JKEB Cc1ccc(C(=O)/C(=N\N=C(/C(=O)c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1 16291473 IDWOKYKLTPYZNZ-YIVISXGPSA-N 472.588 6.879 30 40 JKEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@@H]3c3ccc(Cl)cc3)oc12 16742290 RHWZKJNLANKKNK-GOSISDBHSA-N 481.917 5.038 30 40 JKEB COC(=O)c1ccc(/N=C(\C)c2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c2O)cc1 16948816 BKCRYCFSKAWXHV-OPEKNORGSA-N 460.437 5.134 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 18200350 YFZNHCMQRLPHGT-RUZDIDTESA-N 463.618 6.569 30 40 JKEB N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20441517 MPQBWUKQIGGXEX-UHFFFAOYSA-N 484.987 5.690 30 40 JKEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 25423888 MCIUFDTZXGLPNB-IZZDOVSWSA-N 450.343 5.400 30 40 JKEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1 27988871 UTVRRKVHBNGNHX-AREMUKBSSA-N 480.520 5.341 30 40 JKEB COC1=C(OC)C(=O)C(C/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O 85908123 KMBWCXAUPFWDKK-WMRXMYIESA-N 460.699 7.735 30 40 JKEB CCOc1cc(/C=N/c2ccc(C(=O)OC)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 100224456 VAJKVJBVKSQYMP-RWPZCVJISA-N 493.968 6.710 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)Nc1cccc(C(F)(F)F)c1 100457639 SHXCXHLKFHPJOA-KKMKTNMSSA-N 487.528 6.502 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 101210244 HQBHVTGNJNEYKV-CLCOLTQESA-N 453.604 7.066 30 40 JKEB CC/N=C1/S/C(=C/c2ccccc2OCc2ccc(I)cc2)C(=O)N1CC 101484390 GULXIFXCWFIYBJ-TZIVZOBOSA-N 492.382 5.182 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Br)cc2)no1 102368592 WMEGGEAOWQYMEI-MRJHHRETSA-N 497.345 5.159 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 102368667 YXQPCRDTJWLCKS-IUKMQXEJSA-N 456.542 5.619 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 102612305 XTVBWNQVJIQWSS-AYWGPLOBSA-N 491.927 5.152 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)cc2)c1 102733208 IZGDIWXIHSGSTG-UUALVTFQSA-N 495.531 5.495 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 102797420 AHTFLIIBAIUIOD-UUALVTFQSA-N 492.531 5.504 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1cccs1 102872532 UEVHKAFLJGAASL-GHNGSUTGSA-N 470.934 5.777 30 40 JKEB CCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3/C=N/c3ccc(OC)cc3)ccc21 102945891 IXVBXAVOZDMHRP-UZWMFBFFSA-N 470.576 7.426 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2C)cc1 408589157 KUFRBOHZNNBMQH-LKGWIEHISA-N 485.587 5.629 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 408613777 YDQRLJTXWZUUFW-UHFFFAOYSA-N 470.978 5.575 30 40 JKEB Cc1ccc(C(=O)/C=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1 408691746 OQMLUKZBLGVTSH-VAWYXSNFSA-N 486.203 6.995 30 40 JKEB N#Cc1c(/N=C/c2ccc(O)cc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 408719749 QJDZLBIDCCWEBT-KVSWJAHQSA-N 452.422 5.399 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cn(Cc2ccccc2C#N)c2ccccc12 408794064 HIIPPPIOGHNESH-HHHXNRCGSA-N 485.543 5.303 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)c1 408820823 ZEXFJIMHROBMLZ-WGARJPEWSA-N 462.578 6.070 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(C)cc1 408909318 CMEVQAZQXOHJKB-MBSDTRKCSA-N 497.447 7.505 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 408911673 BVXOWSKQFHLXDM-UHFFFAOYSA-N 458.941 6.509 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408912325 QJWNMKSQLXIVRD-QQXSKIMKSA-N 476.489 5.655 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)S/C1=N/c1ccccc1 408928901 FVWYHIGOMFWJCT-FFWUMEPTSA-N 495.384 5.097 30 40 JKEB COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)c(Br)c(Br)c1O 408979980 PBVYCLLBWLPWRF-UHFFFAOYSA-N 489.167 5.417 30 40 JKEB C#CCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O 409045621 ZVRNVHDKHNUARQ-LPYMAVHISA-N 468.361 6.395 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409048658 UDXVFFUPZLPVAF-DHRITJCHSA-N 453.882 5.333 30 40 JKEB COc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1Cl 409097940 JQMRDDCALYAIDG-MYKKPKGFSA-N 491.729 5.439 30 40 JKEB C=CCc1cc(CNc2cccc(C)c2)cc(OCC)c1OCc1ccc(Br)cc1 409111705 DZSSIYQCPJCZOM-UHFFFAOYSA-N 466.419 7.076 30 40 JKEB Cc1cccc(COc2ccccc2/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c1 409137636 WNOXCZSJPYSHLY-HMAPJEAMSA-N 462.958 5.628 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1Br 409148643 ZECNUONNKCLAFO-HMMYKYKNSA-N 458.377 5.683 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 409152953 KICBSFANMLJRBC-YUMHPJSZSA-N 476.557 6.527 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)cc1 409199995 GHYJQJHBFXRQSC-LGJNPRDNSA-N 491.198 7.243 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCc1ccccc1 409209189 GRISKMYORJWCCX-CVKSISIWSA-N 485.365 6.636 30 40 JKEB CCc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409209614 CVFYOZFXFXUYTA-XODNFHPESA-N 475.803 7.286 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409210242 JHONJNGGZLDDAS-BRJLIKDPSA-N 489.753 6.657 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1/C=N/c1ccccc1 409213298 SHIUCRYJUMWWBQ-BRJLIKDPSA-N 465.225 6.919 30 40 JKEB C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1Br 409237241 IUSJSQRMSLHTNW-NFVLHAOASA-N 471.376 5.094 30 40 JKEB Cc1cccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)c1C 409261764 AYGXZROLYIBOOP-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1Cl 409365234 YTGXSDICJTURCW-UHFFFAOYSA-N 472.998 5.134 30 40 JKEB CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)SC1=Nc1ccccc1 409382087 KIBUTHDYHMNYFM-LGSKZASQSA-N 485.609 5.945 30 40 JKEB CCCCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O 605706939 ZFDBVXHVLAYZFS-DMBAMQMNSA-N 481.745 5.600 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(Cl)c1 1531281967 CJGFOEVWAKTYIK-CJCQAYSXSA-N 473.758 5.110 30 40 JKEB Cc1cc(-c2ccc(/N=C/c3cccc(O)c3O)c(C)c2)ccc1/N=C/c1cccc(O)c1O 1228405 CRASVCLQWXJJFN-CMNXJCJSSA-N 452.510 6.294 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(F)c([N+](=O)[O-])c1 1758658 NYCVAFMGHNLNLU-UHFFFAOYSA-N 488.523 5.610 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 2447594 OMRPPYOTOQBWHW-UHFFFAOYSA-N 475.445 6.466 30 40 JKEB CCN(CC)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(SC(F)F)cc3)S2)cc1 2669080 OHJCXSSYPWUEQL-CPUXBYDOSA-N 462.591 5.012 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nc2ccccc2c1=O 3449866 UETYILIFJBCPDH-DEOSSOPVSA-N 469.566 5.257 30 40 JKEB COc1ccc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)c([N+](=O)[O-])c1 4434027 CKOQPMNQLDCSKX-LJAQVGFWSA-N 494.547 7.326 30 40 JKEB O=C1/C(=C/c2cccc(Br)c2)CSC/C1=C\c1cccc(Br)c1 6002984 HGFNERWBYXJBFK-BGPOSVGRSA-N 450.195 5.995 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 8821230 CLHHACNJLSUWJD-LICLKQGHSA-N 483.298 7.164 30 40 JKEB CCOc1cc(/C=C(/C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1OCc1ccccc1 8859254 MXDICRHNGPWVJW-XHPQRKPJSA-N 489.571 7.537 30 40 JKEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\C=C\c2ccccc2)C3=O)cc(OC)c1OC 8918015 SHWDLSUBEJOBOD-MPWPSHSKSA-N 458.466 5.104 30 40 JKEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 8973674 MGPDVUWMTWERCV-JOCHJYFZSA-N 490.968 6.050 30 40 JKEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(C(=O)c2ccccc2)cc1 9144669 QGMBFRPVWUXQBN-FAJYDZGRSA-N 465.538 5.232 30 40 JKEB CC(C)(C)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 9311174 SEFZCVKMOWNWDD-PPFNPFNJSA-N 499.614 8.768 30 40 JKEB Cc1c(OCc2ccc(Br)cc2)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9422689 SZSHKCJSCAQPOO-ZMOGYAJESA-N 474.354 6.444 30 40 JKEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCCc4ccccc4)nnc3c2CO1 9451828 BTDLZBSNCHVOFE-UHFFFAOYSA-N 455.587 5.531 30 40 JKEB C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2scc(-c3cccs3)c2c1=O 11382787 JAXAYYKTMQKENO-UHFFFAOYSA-N 465.625 5.054 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2cc(C(F)(F)F)ccc2Cl)cc1 12564540 YBWVCAOJMRBAIE-HSZRJFAPSA-N 499.964 7.362 30 40 JKEB C[C@H](c1nnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1-c1ccc(F)cc1)N(C)C 12590325 MYHZTITYPQAVSF-HAFIMRKLSA-N 479.625 5.002 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCCCC(=O)c3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 12855769 BXNNKAXQBUCOEJ-IBGZPJMESA-N 492.685 7.727 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)c2C#N)C1 13112285 BUNGUQMEYFIDQC-AWEZNQCLSA-N 496.614 5.280 30 40 JKEB CCc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 13567182 CZGYGEOGGFFFML-IDISGSTGSA-N 467.569 5.546 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccccc1Br 13623672 YMJOYMJZLLZFKT-FBHDLOMBSA-N 465.255 5.013 30 40 JKEB COc1c2c(cc3c1[C@H](C#CCN1c4ccccc4Sc4ccc(Cl)cc41)N(C)CC3)OCO2 20411103 SEBLGYXKKCWBRU-FQEVSTJZSA-N 491.012 5.913 30 40 JKEB biogenic Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)cc2)c1 36245402 VMTXAEYDNVSWGD-WITODYBWSA-N 490.628 7.378 30 40 JKEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc(F)cc4)CC3)c3ccccc32)cc1Cl 96191621 OAKOSCXADOGEDF-GNVQSUKOSA-N 462.956 5.035 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2O)sc(C)c1C 97050931 RVYLXPHJTJUCRI-FBCYGCLPSA-N 461.175 5.523 30 40 JKEB CCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)C[N+]1(C)CCCCC1 97951147 PFMOLLPOUMYRJS-HHHXNRCGSA-N 479.770 6.632 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3cccc(F)c3)sc2c1 102497494 QGCATLWONQYSBZ-OBVHCKHUSA-N 462.502 5.580 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 103858555 PBJXXBAUGAWQGQ-HOGKFDNTSA-N 461.901 5.143 30 40 JKEB C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@]4(C)[C@@H](CC[C@H]5[C@]6(C)CCC(=O)C(C)(C)[C@H]6CC[C@@]54C)[C@@H]3[C@@H]12 118936637 YCZVTFNLKYNKPH-SLGGYDDLSA-N 452.679 6.748 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/OCc3cccc([N+](=O)[O-])c3)cc2Br)cc1 408594047 RRYWSMFDYUZQKU-FSJBWODESA-N 486.278 5.395 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccc(Br)cn34)o2)cc1 408721616 VPTABDUWBGUCRB-WYMPLXKRSA-N 477.274 6.276 30 40 JKEB O=C1/C(=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)Sc2ccccc21 408733693 ZTTGTAKGANYADR-BRPDVVIDSA-N 490.027 8.794 30 40 JKEB Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C(=O)NC2=S)cc1 408759748 KTYSDJBMLUOWCM-YJOILLIZSA-N 471.626 5.229 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1cccc(Cl)c1 408761500 GBRHSYALKFPYEO-XMVKSMNGSA-N 498.051 7.552 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 408767915 AJCFBTJGSYLZDJ-WQRHYEAKSA-N 452.879 5.327 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCC(C)C)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408914628 VHNSAJYRMXICGV-FUQOYWQNSA-N 466.647 6.833 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccccc3OCc3ccccc3)cc1)N2 408942952 RGEOORQPUFFWFK-MQTBOSCFSA-N 470.616 8.151 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccccc3OCc3ccccc3F)cc1)N2 408945614 XCWOIQKNSDCYHE-DUXUGGPUSA-N 488.606 8.290 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccc(OC)cc2)C1=O 409094539 FPULLEBQVBKIEA-VYYDMKJGSA-N 479.001 6.552 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Cl)cc1 409098906 RIGQATDLMGBMIF-AUEPDCJTSA-N 462.249 5.230 30 40 JKEB C=CCc1cc(CNc2ccccc2CC)cc(OC)c1OCc1ccc(Cl)cc1Cl 409110060 QMOTWHLZJWPYSN-UHFFFAOYSA-N 456.413 7.484 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1[C@@H](C)C(=O)O 409279959 JCJXTIBWVBJFHF-SFHVURJKSA-N 456.546 5.235 30 40 JKEB Cc1ccccc1-n1c(C)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1C 409297698 LZPDOOZDCYIIKP-UHFFFAOYSA-N 477.406 5.881 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1C(F)(F)F 409325553 ZXJBKCBUIXAZFN-GFCCVEGCSA-N 452.274 5.574 30 40 JKEB N=C1S/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[C@H]1c1nccs1 409334664 HXJBMKVTDJDAKB-CRDFWNHQSA-N 494.439 6.326 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)s1 409337448 UWMOQEXOMVVPJP-GVVDVGIHSA-N 459.936 5.130 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc3ccccc23)c(Cl)c1 409355404 BVJSKIYLXAONOI-UHFFFAOYSA-N 455.901 5.370 30 40 JKEB CCOC(=O)c1cccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)c1 409386519 LZYLXHKRKLYGDX-VYYCAZPPSA-N 454.885 5.424 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccccc2F)c([N+](=O)[O-])c1 409403292 HTXQGKSEJDOBRF-UHFFFAOYSA-N 494.482 5.572 30 40 JKEB CC(=O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083807974 MBLCYHAFWCQLDV-UHFFFAOYSA-N 488.162 5.304 30 40 JKEB Oc1c(I)cccc1/C=N/c1ccc2nc(-c3ccc4ccccc4c3)oc2c1 3085119 OMJGDHMZDJJWTR-VULFUBBASA-N 490.300 6.709 30 40 JKEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2SCc2cccc3ccccc23)cc1 3355877 ALAFRKYPNHMSHB-AREMUKBSSA-N 495.629 6.422 30 40 JKEB CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cn(CCC#N)nc1-c1ccccc1 3437682 NLKLNAQJMRVGPU-DEOSSOPVSA-N 489.963 5.225 30 40 JKEB CC1(C)[C@@H](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 3947482 MPDGHEJMBKOTSU-HFNNVYONSA-N 470.694 6.413 30 40 JKEB in-vitro Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc(F)c3)sc2c1 8816717 HXSWAPLRMQWVKB-NRFANRHFSA-N 462.502 5.737 30 40 JKEB COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 8820781 FBQNQNJAPLRRBW-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3nc4ccccc4n32)cc1OC 9243199 WAKUULLBTHOPRG-LMKMVOKYSA-N 457.555 5.531 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 9374344 KDLVOPOVKJMMPZ-GYCJOSAFSA-N 482.561 5.711 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9403557 SQJFVPKAXPOZGM-WINIVTDRSA-N 481.548 5.353 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccccc2Cl)cc1 9427651 KJGAVTXLTACVSS-HMILPKGGSA-N 472.972 6.269 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccoc1C 9497750 VRLOMZUVKSESSP-GXTWGEPZSA-N 465.406 5.697 30 40 JKEB CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)cc1)C2 9805270 CHUUUARDBSYSGD-SMSORMJASA-N 452.598 7.153 30 40 JKEB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9835747 KSHDUZJCASIMHE-CYBMUJFWSA-N 489.022 5.623 30 40 JKEB C=CCOc1ccc(C(c2sc(C)c(C(=O)OC)c2O)c2sc(C)c(C(=O)OC)c2O)cc1 12372134 DNOHAQZVLXYUTC-UHFFFAOYSA-N 488.583 5.156 30 40 JKEB CC(C)(C)[C@H]1CCc2nc(SCc3ccc([N+](=O)[O-])cc3)c(C#N)c(-c3cccs3)c2C1 12855806 JZSGQISKKQOQQC-KRWDZBQOSA-N 463.628 7.033 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1 15946506 BQMLGCNPSALFEJ-ZEHKQSLBSA-N 484.587 7.921 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 16736714 TYSKHVSZKOFERD-MPUSPQBPSA-N 454.526 5.049 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccc2)OCO4)cc(OC)c1OC 18200006 ZZHQVLBAJRHKQV-SOKVYYICSA-N 485.536 5.399 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)C)cc1 20219855 KTQCOAKRKXRIRI-VWLOTQADSA-N 490.600 5.485 30 40 JKEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(C)c(Cl)c3)S2(=O)=O)cc1 20558802 UHMJNTAIPHYVBA-OEAKJJBVSA-N 452.963 5.443 30 40 JKEB CCCCN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1 27439691 GKKJKAMKDCHOIM-IWGRKNQJSA-N 489.251 6.363 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C\c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)CCCC3 32116828 NDQZXSUDKHCNNL-ZRGSRPPYSA-N 497.001 5.932 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 98048002 WTOZBYZDSACSQU-SANMLTNESA-N 499.717 6.163 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc4ncccc34)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201014 OJLPIJDRAWNSKV-HGHKWBERSA-N 494.645 7.112 30 40 JKEB CCC/C(Cl)=N\O[C@@](NC(=O)Nc1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(F)(F)F 100675442 HVWNJVIGBZWVJD-OJMOCAQPSA-N 477.789 5.018 30 40 JKEB Cc1ccc2[nH]cc(CCN3C(=O)[C@@H](CC(=O)Nc4ccccc4)S/C3=N/c3ccccc3)c2c1 101379623 JGUPOTZYXQBUCX-BGVLTHFVSA-N 482.609 5.679 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102518352 VBAWRWTUAMIYJX-IUKMQXEJSA-N 478.633 5.145 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102543613 ZYUXSEXGXZXIEI-ASBZNUFUSA-N 475.482 5.041 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1 102557823 JCABWDSJPKZLJT-HOGKFDNTSA-N 492.959 6.278 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(Cl)cc1Cl 104082423 BQGLQWANORJFPE-LHLOQNFPSA-N 477.542 7.728 30 40 JKEB C#C[C@]1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)[C@@H]1[C@@]2([C@@H]3c1ccccc1)[C@H]4c1ccccc1 239274713 APLDYJHJWKOWPY-MEFCQUFFSA-N 494.638 6.151 30 40 JKEB N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@H](c1cccc(C(F)(F)F)c1)N1CCCC1 252482565 DJDFPRAPWXCXFS-XMMPIXPASA-N 476.502 6.634 30 40 JKEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408573422 SSWNYIVPVDHQIO-FQEVSTJZSA-N 474.970 5.221 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)cc(OC)c1OC 408723462 VJEKONZJOLJQNN-JFLMPSFJSA-N 464.974 6.907 30 40 JKEB Cc1ccc(C(=O)Oc2ccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)cc1 408737404 PCCOEYOVHLWXGO-NJZRLIGZSA-N 457.533 6.818 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(N(C)C)cc3)c2-c2ccccc2)cc1 408744067 WEIQZHFWCFIUSF-JGRMKTMXSA-N 485.631 8.027 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)cc1 408820168 VTLLPSBKTUZHEC-JVWAILMASA-N 464.974 5.693 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)cc1OCC 408914972 WJWRGFWQUQSNHH-DGOFDTTGSA-N 496.629 5.738 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc(Br)cc1 408982390 XUBBSQYFUYQTFI-UHFFFAOYSA-N 478.390 5.821 30 40 JKEB O=C1NC(=Nc2cccc3ccccc23)S/C1=C\c1ccc(Sc2cccc3cccnc23)o1 408989093 GXGJFVBCLHGREX-KQWNVCNZSA-N 479.586 7.024 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)c2C)ccc1Br 409067473 QYLPAGOODGMNAR-NSKAYECMSA-N 451.290 6.025 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1 409202473 QXTKCDOYKKFBIV-BRJLIKDPSA-N 493.170 6.689 30 40 JKEB CCOc1ccc(/N=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1 409203110 WEEWEQGPEOMQOA-WPWMEQJKSA-N 465.958 6.410 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC 409216075 DUBSUDRJHBANQE-GOQVHDTASA-N 489.037 6.125 30 40 JKEB CCOc1cc(Br)c(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC 409217361 BRXWOELPQWOEMS-PBEVGHANSA-N 475.452 6.691 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 409239212 CKYPBYWJAXZECR-UDWIEESQSA-N 475.372 5.612 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1Br 409240400 KHZHQXZXOXWJIF-SIEMAEAWSA-N 461.356 5.777 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409297750 MHSLGDBPWLCYIH-UHFFFAOYSA-N 455.901 5.910 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(Cl)c2)c1C 409317303 PRFFCLNHXWETEM-UHFFFAOYSA-N 497.824 6.055 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)c(N2CCCC2)cc1C 409333123 IVNADZUIHHLLAD-INIZCTEOSA-N 481.438 5.772 30 40 JKEB CC(=O)Oc1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409406201 WNZWKRQDIAWBMH-UHFFFAOYSA-N 476.536 5.279 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=N)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 2053811 DYJYTJDEIVGFPW-MZSOANMOSA-N 468.969 6.270 30 40 JKEB CC(C)Oc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)cc1 2108475 ONKCVFHJEHPGGQ-SFHVURJKSA-N 481.621 6.999 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc12 2366161 ZFYUHIJSVIQRTM-UHFFFAOYSA-N 466.969 5.945 30 40 JKEB O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Br)cc1 2416443 XTSDILRLMBNWMK-UHFFFAOYSA-N 479.355 5.605 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1 3098414 PAUPYWQSUWVJCI-QFIPXVFZSA-N 457.954 5.159 30 40 JKEB C=C1C[C@H]2[C@@H]3C[C@H]4OC(C)(C)O[C@@]4(C(=O)/C=C\c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 4758138 OQULFLVTKZQDJS-UJNUBXQLSA-N 486.652 6.467 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1 5917285 BADRAHKJPIJWLY-MHZLTWQESA-N 479.576 6.551 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3nnc(-c4ccccc4)o3)n2)cc1 6246102 YETAFBSFSVJDQN-UHFFFAOYSA-N 460.562 6.938 30 40 JKEB Cc1ccccc1[C@H]1C(/C=N/Nc2nc3ccccc3s2)=C(c2cccs2)Oc2ccccc21 8400105 WHXOZAICZNQWRH-MKFKGKHESA-N 479.630 7.700 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c(C)ccc4ccccc34)c2C#N)cc1 8441189 YLIMWMZHPULLPA-UHFFFAOYSA-N 499.639 7.788 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc(-c2ccccc2Cl)o1 8820934 INTVGWGIFPYCCE-VCHYOVAHSA-N 483.298 7.164 30 40 JKEB N#Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCC2 8833087 FLSHUHHMCKRCER-RMKNXTFCSA-N 488.421 6.202 30 40 JKEB COc1c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc2ccccc2c1Br 8833218 ANLUEMTXWMTPNN-UHFFFAOYSA-N 486.416 5.160 30 40 JKEB Clc1cccc(Cl)c1CN/N=C/c1cn(Cc2ccc(Br)cc2)c2ccccc12 9197737 CAIZCCFQWCGPRX-KKMKTNMSSA-N 487.228 6.883 30 40 JKEB CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 9846350 RJFYYKPKGWJBOU-PQHDRGKASA-N 483.634 5.635 30 40 JKEB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1SCc1ccc(C#N)cc1 13164754 PRNVYUTYFOKTPZ-UHFFFAOYSA-N 452.583 5.583 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 13382140 MITNDFPDMVUFMQ-UHFFFAOYSA-N 465.578 6.417 30 40 JKEB CCCCCCOc1ccc(/C(CCCC/C(=N\O)c2ccc(OCCCCCC)cc2)=N/O)cc1 13765157 ITWDOTQLTOQBMZ-JWTBXLROSA-N 496.692 8.222 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1Cl 13842932 QLALALJCIKBDSM-UHFFFAOYSA-N 456.999 5.551 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C\c3cn(CC(=O)Nc4cccc(C)c4)c4ccccc34)S2)cc1 13880909 QOUMUYICBMDLDL-MFKUBSTISA-N 496.592 5.489 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C)c1 14134207 ZERVAEXLWHPKSK-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N/c1ccc(SC(F)F)cc1 15911379 XMWBNLIWPYPSEC-KFZWHRDQSA-N 483.512 5.426 30 40 JKEB COc1cc(OC)c(OC)cc1/C=N/c1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCCC2 15946511 OIYXDMMXCZFRFQ-RWPZCVJISA-N 499.032 6.699 30 40 JKEB Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCS/C3=N\c3ccccc3C(C)C)cc12 16043679 HWUXQUJQBDMRBT-RQZHXJHFSA-N 474.655 6.786 30 40 JKEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 18163933 IWWUYCPWIQTPEC-RUZDIDTESA-N 460.574 5.255 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Oc3ccccc3)c2)cc1OC 18198516 JOMHFZNXXIAXSB-PIIWDFAUSA-N 494.551 5.503 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(F)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18200572 UWMAJMRYCMSLOD-KSFYIVLOSA-N 457.530 5.324 30 40 JKEB COc1ccc(OC)c(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)c1 28219513 ZNYGXPLXIFKQNO-CCVNUDIWSA-N 494.016 6.570 30 40 JKEB O=C(O)C1=C/C(=C(/c2ccccc2)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2C1=O 31362072 AFVABAWOCZCCMK-YYDJUVGSSA-N 462.457 5.410 30 40 JKEB in-vitro C=CCN1c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2S1(=O)=O 33271941 LMNZIDSCTJCMER-UHFFFAOYSA-N 458.461 5.319 30 40 JKEB COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc1)C2 38204833 JMKXFOXTSUJAKG-CHHVJCJISA-N 475.850 6.386 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(Br)cc2)sc2c1CCCC2 58826839 QTEUQYVPEDUWGZ-YSMPRRRNSA-N 453.405 6.070 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(OC)c1OCc1ccc(F)cc1 59106100 FHJJUJLDTCILFA-BUVRLJJBSA-N 492.547 6.173 30 40 JKEB CNc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@]3(OC(C)=O)C(C)=O)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1 59257604 AQCANMLYXHZIRW-GCNJZUOMSA-N 461.602 5.519 30 40 JKEB in-vitro O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(Cl)c([N+](=O)[O-])c1 59475477 GVKZBSSSSYNMON-UHFFFAOYSA-N 474.716 5.799 30 40 JKEB CCOC(=O)[C@@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@](C)(O)C[C@@H]1c1ccccc1 66088801 RHNXRVZLOFJVJW-UDNGLOCRSA-N 454.570 5.388 30 40 JKEB CCCCCCCCCCCCCCCc1ccc(/C=N\c2ccc(Br)cc2)c(O)c1 95101136 NEODWYKNGHHCSU-WMMMYUQOSA-N 486.538 9.539 30 40 JKEB Cc1cc(C)c(C(=O)c2sc3c(c2N)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N3)c(C)c1 95117498 YIAQQLPJNXYRAS-JOCHJYFZSA-N 470.638 6.687 30 40 JKEB CCCCCCCCCOc1ccc(-c2ccc3c(n2)CC[C@@H](CCCCCCC)C3)c(O)c1 98044728 XQLGTRHKZBYYMA-RUZDIDTESA-N 465.722 9.049 30 40 JKEB O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N\c2ccc(F)cc2)S1 100143581 RVILVNKSHJPXFQ-DEKGPOLGSA-N 467.953 5.640 30 40 JKEB COC(=O)CCCCCC(NNc1nc2ccccc2c2ccccc12)=C1C(=O)CC(C)(C)CC1=O 100705643 FLMBHMRKJHULIG-UHFFFAOYSA-N 487.600 5.640 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 102368626 KLYJDYAUAUUOSF-NXLSWJSLSA-N 474.557 5.694 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1 102931104 KRKWJQDEYYLQRX-WOOAAIBNSA-N 466.971 5.946 30 40 JKEB O=[N+]([O-])c1cc(/C=N\CCCCCC/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl 104063673 ZIWYILKGDHAREU-GACBQCINSA-N 451.310 5.908 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C=C4C)S2)cc1 223511743 DKUMJKMOXXILNH-MYYYXRDXSA-N 459.659 6.859 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)S2)cc1C 408542546 MCOFIEYVUATFBG-FMCGGJTJSA-N 471.538 5.489 30 40 JKEB C#CCOc1c(Br)cc(CNc2ccc(Br)c(Cl)c2)cc1OCC 408556647 JXLAEQMUCIDRIK-UHFFFAOYSA-N 473.592 5.888 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c2)SC1=S 408578529 YLCZKSNUMLZHLG-ZDLGFXPLSA-N 479.410 5.398 30 40 JKEB N#Cc1ccc(COc2ccc(/C=C(\Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)O)cc2)cc1 408634811 UZJKMDBAABTTIW-XKZIYDEJSA-N 488.956 5.794 30 40 JKEB COc1c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])cc1[N+](=O)[O-] 408720479 QYECIWQEGATPMF-DEOSSOPVSA-N 473.485 5.974 30 40 JKEB COc1c(O)cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1Br 408728892 WCOGGVVMAYHANW-RWPZCVJISA-N 473.326 6.713 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1)Nc1cccc(Cl)c1 408810641 MMLOPDDMJLSKMT-MIXAMLLLSA-N 456.929 6.900 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Br)c1cccc2ccccc12 408889417 GLMOGIAIFZIQCA-LGJNPRDNSA-N 491.301 5.571 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(=O)N2Cc2ccccc2)cc1 408911485 JTMLJVLNDNHUHO-BQDPPGCGSA-N 468.553 7.198 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc(OCc4ccccc4F)cc3)cc1)N2 408943925 SSOHQHQGMWPGAI-VFFOLYJSSA-N 488.606 8.290 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 409047018 SZXZBOMQGICHIS-KNBZMSCYSA-N 478.795 6.786 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OCc1ccc(Br)cc1 409077311 DDOWIRAAXNRVOE-NDENLUEZSA-N 456.336 5.471 30 40 JKEB CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Cl)cc1 409132329 XHUDTYKIMKPJDU-UHFFFAOYSA-N 475.932 5.112 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(OCC)c1OC 409167995 KPVBBJWFEKZURO-DEDYPNTBSA-N 486.977 5.151 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409201737 NUBVATBUGCWIPM-ZMOGYAJESA-N 455.854 6.406 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409210852 LSJIDXWQKIKEJM-UVHMKAGCSA-N 457.357 6.387 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccccc1 409211957 OWOQOFZXBCXZGO-BUVRLJJBSA-N 457.311 6.020 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1cccc(C)c1 409215030 ZGIRMIUATRQHJZ-RWPZCVJISA-N 495.417 6.541 30 40 JKEB C=CCOc1c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cccc1OC 409303533 HHEMCIGUFCQPRN-UHFFFAOYSA-N 497.595 5.960 30 40 JKEB C=CCn1c(C)c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409309301 FHGRKBLABBHRDK-INIZCTEOSA-N 477.406 6.004 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1 409311858 CAGZDLAFOCGICQ-GFCCVEGCSA-N 463.173 5.317 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1cc(OC)ccc1OC 409337622 WAQMKAVAEQFAGQ-VFTSOTEGSA-N 496.610 5.556 30 40 JKEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409349430 QYUVAIBHNSKQTG-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(Cl)c1C 409353043 XZJYYQOVXBBTDK-UHFFFAOYSA-N 493.032 6.197 30 40 JKEB CC[C@@H](C)Oc1cccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531318613 OSQFWGRVECHWEU-PBHUCYTISA-N 456.384 5.732 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCC)c(OCC)c2)cc1 703364 ZWNAOHFJWDXYOQ-VWLOTQADSA-N 491.540 5.254 30 40 JKEB C=C(C)CSc1nc2c(c(=O)n1Cc1ccc(C)cc1)C1(CCCCC1)Cc1ccccc1-2 1781774 IAYPFHFWJCJVTL-UHFFFAOYSA-N 456.655 6.693 30 40 JKEB biogenic Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCCC2 2220170 GHKNWBGJBNDAGC-UHFFFAOYSA-N 450.589 5.369 30 40 JKEB CCOc1ccc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)cc1 2267395 VDTOPIWSEXONBB-UHFFFAOYSA-N 473.364 5.720 30 40 JKEB C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)CC[C@@H](C(C)(C)C)C3 2284523 SLEONJRDTBXJTP-CYBMUJFWSA-N 470.693 5.597 30 40 JKEB O=[N+]([O-])c1ccccc1/C=N/c1ccc(-c2ccc(/N=C/c3ccccc3[N+](=O)[O-])cc2)cc1 2842521 UMNKCVRVRGDPHX-XUIWWLCJSA-N 450.454 6.671 30 40 JKEB N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)nc1SCc1ccc([N+](=O)[O-])cc1 6474170 HDCGWYRRAWBSRC-UHFFFAOYSA-N 467.506 6.216 30 40 JKEB N#Cc1ccc(CSc2nc3c(c(-c4cccs4)c2C#N)CC/C3=C\c2cccs2)cc1 8856840 YOPGEWHVGRJXTE-CPNJWEJPSA-N 467.644 7.394 30 40 JKEB Cc1cccc(CO/N=C(\CSc2ccc(Cl)cc2)c2c(C)nc3cc(C)ccn23)c1 8857190 GYLACRDQVRVWPV-WEMUOSSPSA-N 450.007 6.626 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(Br)cc2)no1 8861980 XLMXTRXHLIKQFN-HXUWFJFHSA-N 479.286 5.275 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1Cl)c1ccc(Br)cc1 8892301 TZGSXODMLYIMJI-QFIPXVFZSA-N 496.788 5.924 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9008277 FHFKKAMKYRFHEZ-LJQANCHMSA-N 477.523 5.357 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 9354235 KZFVHMJXAFMPHX-QFIPXVFZSA-N 458.495 5.620 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9425046 LNUZLRXBAPQZSH-DEOSSOPVSA-N 494.519 5.483 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)o3)sc2c1 9461369 UKTDVTISQBTRSB-OAQYLSRUSA-N 478.957 6.196 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)s1 9541818 DPNGNOZCPKWKHB-PEBXRYMYSA-N 475.570 5.076 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OC(F)F)cc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12312123 ZYRXAONOSYIMRD-WYMPLXKRSA-N 496.879 5.096 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](c2ccc(C(C)C)cc2)C(C)C)nnc1-c1ccoc1C 12802413 GIEIJGWKKVZZBI-QHCPKHFHSA-N 452.624 5.762 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\[C@@H](C)c1ccccc1 13286180 TWQUMBITKRBWQO-IPWDATARSA-N 458.052 6.544 30 40 JKEB CCOc1ccc([C@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 13591113 AEDQPWNWUZWIFX-JOCHJYFZSA-N 459.586 5.742 30 40 JKEB C[C@@H]1CC2=C(C[C@H]1/C=N/n1cnc3c([nH]c4ccc(Br)cc43)c1=O)C(C)(C)CCC2 13811691 VAZLUDCPUSTMNI-VICMJSGUSA-N 467.411 6.027 30 40 JKEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc3c(c1)C[C@H](C)O3)O2 16741297 PAJJVJNBGSYVCX-QVMKDISWSA-N 478.504 5.266 30 40 JKEB COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 20058843 CBNYGKVZZCSOBJ-IQGLISFBSA-N 471.582 5.152 30 40 JKEB COc1cc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc(OC)c1OC 32984418 NIUPLRSWSMHMBT-UHFFFAOYSA-N 497.544 5.118 30 40 JKEB COc1cc(C(=O)ON=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc(OC)c1OC 59461442 DSOLIFMDZFYZHT-UHFFFAOYSA-N 460.313 5.629 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)S/C1=N/c1ccc(OCC)cc1 97464922 SGQZZRVDTCAAQC-POHHJLCXSA-N 475.408 5.870 30 40 JKEB CCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc3c(c2)C(=O)CC3)C1=O 101464245 VQOUNYCWPUTTQL-DEOSSOPVSA-N 453.667 7.566 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1 102494901 QRLDPDBJDBSTCH-GHNGSUTGSA-N 454.479 5.262 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102882347 LGBXITIHSHMHLK-UUALVTFQSA-N 484.596 5.609 30 40 JKEB Clc1cc(Cc2ccc(/N=C/C=C/c3ccccc3)c(Cl)c2)ccc1/N=C\C=C/c1ccccc1 104159210 GDJFHTNEKSKXAH-HWMKZSFOSA-N 495.453 9.416 30 40 JKEB CN(/C(=C/C(=O)c1ccccc1)C(=O)c1ccccc1)/C(=C/C(=O)c1ccccc1)C(=O)c1ccccc1 104252271 FIGYXQSTKGPSBG-UFSUQUSASA-N 499.566 6.218 30 40 JKEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc3ccccc3c2)c(OCC)c1 107634007 DWKQLPDYNNEARX-VULFUBBASA-N 486.435 5.398 30 40 JKEB C=CCOc1c(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cccc1OC 408526259 AIBDGQPALQSURA-ATVHPVEESA-N 462.390 5.428 30 40 JKEB CCCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1 408540898 WVKXWTQDMDDCRT-UHFFFAOYSA-N 491.716 7.741 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 408594700 JUQDBPGXGGOTJA-DHRITJCHSA-N 466.291 5.359 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)c1ccc(Br)cc1 408596690 UOJSPYMGMJHMJT-UHFFFAOYSA-N 472.408 5.397 30 40 JKEB CCCCN(CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1F 408702790 QVLUVRLSWSGFQR-LITSAYRRSA-N 482.640 5.797 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(I)c1OCc1ccccc1 408722443 IZEUJHWPWJCGRX-ZMOGYAJESA-N 498.324 5.201 30 40 JKEB COc1ccc(-c2nc(/N=C/c3ccc(OC)c(OC)c3)sc2-c2ccc(OC)cc2)cc1 408722571 KZPMYVIYPGLBTA-JVWAILMASA-N 460.555 6.262 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N(c2ccccc2)C1=S 408730137 NTWZKWDOVCWBSS-HMMYKYKNSA-N 493.382 5.439 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OC 408761863 BVYNPFKJUPZTIV-UNOMPAQXSA-N 457.393 5.695 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(Cc2ccccc2Cl)c2ccccc12 408794142 HXGQSMBTYWVWDN-SANMLTNESA-N 494.978 6.084 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OC(=O)c1ccccc1 408883789 UYLJFIQAGRDRSK-KQWNVCNZSA-N 458.539 5.505 30 40 JKEB CCOC(=O)c1c(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c2C)sc2c1CCCC2 408909277 GDUBOPSPRMHADF-QFEZKATASA-N 466.563 5.565 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc(Cl)c1O 408913007 OYWICCVQVIDHOW-XGMHSBOJSA-N 493.028 6.599 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc([N+](=O)[O-])c1O 408929523 KOEDETMFYUBHRK-QRPQPOARSA-N 496.589 5.313 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(CC)C2=O)c1C 408960088 JHNNOPYAADOSBR-VYKPKEDGSA-N 487.625 6.287 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccc4ncccc4c3)N(C)C2=O)o1 408961587 NNCYLZCSYZPVPN-LEIWJKCUSA-N 469.522 5.735 30 40 JKEB COc1cc(/C=N\Nc2ccccc2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 409090528 NSEJXPRDYVREPD-ROTLSHHCSA-N 480.189 6.790 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C1/SC(=S)N(c2cccc(C(=O)O)c2)C1=O 409094262 CXQROWNQIWDUFE-LPYMAVHISA-N 472.547 5.241 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1Br 409111502 CZTPZDZYBKCBIK-WJDWOHSUSA-N 477.196 6.074 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(F)cc1 409201919 OSIXGWHKUIKEAS-FDAWAROLSA-N 475.947 8.000 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1 409203406 WYUDMLWPOVWYTC-VULFUBBASA-N 458.327 6.325 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)c(C)c1 409210253 IWIVHBBTJNDKKX-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409214196 WNDUAWPSBPOADB-MZJWZYIUSA-N 457.357 6.469 30 40 JKEB CC(C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409285737 WXQLVXAKPWRUEM-UHFFFAOYSA-N 468.941 5.675 30 40 JKEB Cc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc2n1[C@@H](C)C(=O)O 409295143 CWUAQGUFLGMEDF-SFHVURJKSA-N 490.519 5.601 30 40 JKEB Cc1ccsc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409306701 PVWNUBATTAEYAY-UHFFFAOYSA-N 464.344 5.824 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC)c2ccccc12 409310824 BZVZQYVXEXZHEJ-OAHLLOKOSA-N 465.395 5.838 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)ccc1OCc1ccc(F)cc1 409337258 SYDMLXQROLTCKD-XRSHBMEUSA-N 483.590 5.635 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409403417 LTIRGIHWKJBFJG-UHFFFAOYSA-N 492.760 5.374 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1F 409408522 YDSQQLQVOVXYKR-UHFFFAOYSA-N 494.482 5.572 30 40 JKEB Cc1ccc(C23C[C@H]4C[C@@H](CC(C/N=C/c5cc([N+](=O)[O-])cc(Br)c5O)(C4)C2)C3)cc1 584906172 DAXUFLRMAOLTPA-CYFXJHSVSA-N 483.406 6.328 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccccc2)O[C@@H]1c1cc(F)ccc1OCC(=O)O 585267856 ZSZMCAIBAWRECB-IJEQNIMCSA-N 480.963 7.121 30 40 JKEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2ccccc2OC2CCCC2)n1 585293706 KQBOZUCPLHUMCJ-AREMUKBSSA-N 468.605 5.844 30 40 JKEB Cc1ccc(-n2cccc2/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1C 1531095965 OKQWDRZFQRMLNJ-DICXZTSXSA-N 477.406 5.746 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1O 1531296792 XOPJMIHKSNEGRW-ZOCVZFIWSA-N 479.172 5.023 30 40 JKEB Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCC4=CCCCC4)c(C)nc32)c1 2368220 ZFUQLKNQGYVGJE-UXHLAJHPSA-N 476.584 5.684 30 40 JKEB COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)C3CCCCC3)ccc2C1=O 2398195 MNTQYOHYNNEEKD-MTJSOVHGSA-N 457.320 5.560 30 40 JKEB Cc1cccc(C)c1NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 3319301 JCPPGHMMBHDEAC-MUFRIFMGSA-N 493.592 5.583 30 40 JKEB Cc1ccccc1N(CCC#N)C1=NN(C(=O)CC(=O)Nc2ccccc2)[C@H](c2ccccc2)C1 5616180 XYQIAGRLHLASLR-VWLOTQADSA-N 465.557 5.031 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6196434 XOPAAWODOIJANI-AREMUKBSSA-N 475.585 5.312 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OC 6600537 LBXVWKCWTXPIGJ-UHFFFAOYSA-N 495.660 5.816 30 40 JKEB Cc1c(C(=O)/C=C/c2ccc(F)cc2)c(Sc2ccc(Br)cc2)nc2ccccc12 8762041 WVYROAGJXGKCNQ-OVCLIPMQSA-N 478.386 7.492 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 8856811 KAQVILSKLACVST-HSZRJFAPSA-N 454.551 6.203 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCCC)c1 9085842 FVKBVJWTRKUICC-GDLZYMKVSA-N 474.645 7.199 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3cc(Br)cc(Br)c3O)C(=O)N2C)cc1C 9261135 AMYQQHRTWIFHDJ-MJJGTHIDSA-N 496.224 5.768 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccccc2)c(Br)c1 9261301 CFWXMFWMICFBQN-FYJGNVAPSA-N 483.362 6.059 30 40 JKEB CN(C)c1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1Br 9311835 XJDBIXLFEBFRPN-SXGWCWSVSA-N 481.213 5.169 30 40 JKEB COc1ccccc1C(=O)NC(Nc1nc2c(F)cccc2s1)(C(F)(F)F)C(F)(F)F 9348099 AFRWYCJLPJKGCA-UHFFFAOYSA-N 467.366 5.107 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 9350275 LOHKUDLKANNAOR-HHHXNRCGSA-N 474.601 6.197 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)o2)c1 9461141 GOBQNQDAYKRCIR-QFIPXVFZSA-N 474.538 5.606 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C)o3)cc2)c1 9507329 CYZUHYVCOBZQQF-HHHXNRCGSA-N 494.547 5.649 30 40 JKEB Cc1ccc(C(=O)/C=C(\CC(=O)c2ccc(I)cc2)c2ccccc2)cc1 12339458 JSJHYOLFPUQZCY-RCCKNPSSSA-N 466.318 6.139 30 40 JKEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2nc3ccccc3s2)cc1OC 12773464 OKNXEGGLJFQHGK-DRUFCSCSSA-N 464.587 5.091 30 40 JKEB C=CCN(C(=O)c1c(-c2ccccc2)noc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 13109421 VEBYMGMFMUXDHV-UHFFFAOYSA-N 479.583 5.010 30 40 JKEB C[C@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)C1 13653936 WXVVYZNDIKTCAH-ZSDIVRTKSA-N 482.374 5.995 30 40 JKEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 15525400 QCJZVENBHBGEEZ-TURZUDJPSA-N 453.498 6.355 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C)c(Cl)c1 16185236 IVYGNTQPXLKBRR-MUDXAEFUSA-N 478.470 7.076 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 16401697 YJSOXWKMBZSGPM-BKUYFWCQSA-N 483.362 6.059 30 40 JKEB N#CC[C@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc(C(F)(F)F)c1 20404948 LPCDLLVHBIQYEK-CYBMUJFWSA-N 451.754 5.324 30 40 JKEB CC(C)CN(Cc1c(O)ccc2c1O/C(=C\c1ccccc1Br)C2=O)CC(C)C 20650749 QSENJHDDXZLEBB-JJFYIABZSA-N 458.396 5.885 30 40 JKEB C=CCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256034 QHTLNXUVPJJDCD-GOSISDBHSA-N 485.415 5.783 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cc2cccc(OC)c2o1 33662198 VRIYBQHVJREUCN-UHFFFAOYSA-N 462.575 5.542 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 34880581 HIWLERBZYLNEPN-LJQANCHMSA-N 485.613 5.148 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646701 QMIFKOBPGZEJIL-WQRHYEAKSA-N 459.405 5.765 30 40 JKEB Oc1c(Br)cc(/N=C/c2cc(Cl)cc(Br)c2O)cc1Br 38182133 YUVXGATTXPICQW-BLLMUTORSA-N 484.369 5.789 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 39205941 ZKBGKWZSOPPDSD-ZFQFSHTNSA-N 474.726 7.001 30 40 JKEB biogenic C=CCc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(OC)c1OCc1ccc(C)cc1 59106101 ZALLTWIGJSNLCA-PCLIKHOPSA-N 488.584 6.342 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc2ccccc12)c1ccc(Cl)cc1 59435457 IJHTXBNNBREJBK-AWUWXFTQSA-N 453.973 6.260 30 40 JKEB O=C(Oc1c(OC(F)(F)C(F)(F)F)cccc1OC(F)(F)C(F)(F)F)c1ccccc1 68590885 VIWMSYYWASUGAW-UHFFFAOYSA-N 466.227 5.974 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1 97995854 YWKBGEIRTSOSOQ-UHFFFAOYSA-N 465.417 7.553 30 40 JKEB O[C@]1(C(F)(F)C(F)(F)F)CC(c2ccco2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 98046056 LWXREXJIHIYCPI-HNNXBMFYSA-N 498.355 5.318 30 40 JKEB CCCCCCCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3)n2)cc1 98048075 WOOTWRCOMFIKGY-UHFFFAOYSA-N 453.633 6.286 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc(F)c2)cc1 102592715 ACVNHEDHPRWRMR-MRJHHRETSA-N 455.407 5.779 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 102689931 HQQNTUZRFYWGMZ-AHWVRZQESA-N 481.379 6.809 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 102857991 CFNVGRBFCMOQAY-MRJHHRETSA-N 498.413 5.249 30 40 JKEB O=[N+]([O-])c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 103596385 DPQMVNVKSRIAQK-UHFFFAOYSA-N 453.179 5.415 30 40 JKEB CCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)cc1 104134538 BISYXEUTPWHXMW-UHFFFAOYSA-N 488.841 11.456 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118933504 ZTNVWNSFOFWHAJ-SFEPGDRWSA-N 486.674 5.496 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1 226341072 IGFGGYGRZNVESC-VMPITWQZSA-N 486.587 6.186 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc1OCc1ccccc1 408752413 HAAILDWXVBMWHL-WSDLNYQXSA-N 495.944 5.727 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2cc3c(cc2Br)OCO3)sc2c1CCCC2 408855383 MGJXMSWYUWTQGC-ROTLSHHCSA-N 483.387 6.121 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)C1=O 408880612 GBFZPSXEAAFEIV-XYGWBWBKSA-N 454.570 5.897 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N\c1cc(C)ccc1C 408910805 LFBRDRQKXONKIO-XYUAZUIMSA-N 490.632 6.802 30 40 JKEB O=C1C(=Cc2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)c2ccccc21 408914934 RXALQXSGXWIEEN-UHFFFAOYSA-N 498.716 6.052 30 40 JKEB C/N=C1/S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)N1C 408930636 ZWTWKKUTZGUOAK-GWVBHJPQSA-N 451.773 5.213 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc(C)c1 408930781 BXVDWTVEBHLYIE-OGLMXYFKSA-N 450.966 5.823 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc(Br)c1O 408934980 BWATZZAUYMBXGN-MBZYMXRXSA-N 489.413 7.131 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(OCc2ccccc2)c(Br)c1 409037484 NSYFWFPJRWWXSG-WMDMUMDLSA-N 473.186 5.742 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409068520 SXRSIVBZLXWYHW-ZMOGYAJESA-N 495.340 5.819 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409077853 GFEPUOUFKZKZFV-HEOQCTJZSA-N 457.437 6.849 30 40 JKEB Fc1cccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Br)c1 409097090 LMVPOBHBGOTRAP-YPXUMCKCSA-N 468.248 6.027 30 40 JKEB O=C(COc1c(Br)cc(Br)cc1/C=N/c1ccccc1)Nc1ccccc1 409217567 QDFIGIMMOJWUFC-ZMOGYAJESA-N 488.179 5.980 30 40 JKEB Cc1cccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2)c1 409287285 ZXKUKVYKSVYIEL-UHFFFAOYSA-N 451.570 6.214 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1F 409292131 ZTDARKCNENYGPV-UHFFFAOYSA-N 492.598 6.777 30 40 JKEB Cc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)cc1 409297695 LZGKKERGRKHPCJ-UHFFFAOYSA-N 472.548 6.408 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC#N)cc2)cc1C(C)C 409300598 XHVVCMWLWDCJNC-UHFFFAOYSA-N 480.568 5.679 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)=O)c2ccccc12 409314552 LDGWALAOCUCQQW-CQSZACIVSA-N 479.378 5.478 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1C 409316976 NDSAXDJFXGIVKA-INIZCTEOSA-N 467.411 5.463 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)CC)c2ccccc12 409318441 VRTXAPLPUVOHMK-IRXDYDNUSA-N 493.449 6.789 30 40 JKEB CC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)c(C#N)c1C 409384847 FKTOYJPABGULCS-UHFFFAOYSA-N 490.532 5.646 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 702702 WNXKQAZEMSSVQY-AZGAKELHSA-N 469.537 5.545 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1c1ccccc1CC 2082277 AFLPTHITIXJSGC-CFFWXSDVSA-N 470.594 6.407 30 40 JKEB CCOc1ccc2nc(SCC#CCSc3nc4ccc(OCC)cc4s3)sc2c1 2171218 DBHHXHWFOZLUQG-UHFFFAOYSA-N 472.682 6.591 30 40 JKEB Cc1ccccc1/C=N/n1c(N)c(C(=O)N[C@@H](C)CCc2ccccc2)c2nc3ccccc3nc21 2207905 SYGBSXFHVPZGNR-MKWQWOMNSA-N 476.584 5.108 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 2283143 HLTJMLBPNHTSJX-LJQANCHMSA-N 468.732 7.661 30 40 JKEB Cc1nc2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1ccc(Cl)cc1 2418423 BOSMXIJRKPFBQU-RWPZCVJISA-N 464.916 5.128 30 40 JKEB O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=N/c2ccc(Br)cc2)cc1 3082799 YGGXJPSTDDRZBY-ULEDHRJNSA-N 485.175 6.581 30 40 JKEB CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1 5948563 GZSVHCCFHNUWFB-WJOKGBTCSA-N 489.571 7.131 30 40 JKEB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)C(=O)NC1(C#N)CCCCC1 8620803 XCXORZFFKUXTPE-CQGUWYRNSA-N 469.541 5.203 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(O)c3)sc2c1 8740864 QZMNZGKLUBRSAG-HXUWFJFHSA-N 462.552 5.409 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8781179 ONNWGFGPJJRLTP-UBFVSLLYSA-N 470.359 6.278 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 8996904 FPGVIAFICJURJO-OAQYLSRUSA-N 481.346 5.652 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1Br 9195179 FYIHUACMGKAYCR-KBKYJPHKSA-N 498.635 7.112 30 40 JKEB O[C@]1(c2ccccc2)C/C(=N/Nc2ncnc3sc4c(c23)CCCC4)C=C1c1ccccc1 9404356 PSQQKQWXOINRRV-QNBFMKIVSA-N 452.583 5.713 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCCCC1 9483308 FBGOYAXOHWSOKK-NDEPHWFRSA-N 473.617 5.324 30 40 JKEB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727932 FQFCLEZSYRWJOJ-INIZCTEOSA-N 477.659 5.525 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)c(Cl)c2)CC[C@@H](C)C3)cc1 9907655 WHADMAFRKXJTLI-PJAVDKHJSA-N 469.006 6.546 30 40 JKEB COc1cc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(C)c(C)c3)S2)ccc1OCc1ccccc1 12042413 PSKZZRQGLJFEFF-PWDRKSFLSA-N 473.598 5.055 30 40 JKEB CCCC/N=C1\S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1CCCC 12275030 FOXAWLSPCVYKLJ-LSDFYIEESA-N 457.039 6.792 30 40 JKEB CCCC1CCC(=NNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])CC1 12561855 ADHLLGVLVHAQSJ-UHFFFAOYSA-N 464.975 5.807 30 40 JKEB S=C(N/N=C1/CCC/C(=N\NC(=S)Nc2ccccc2Cl)C1)Nc1ccccc1Cl 12658912 DGBBMKWVOQBALC-KGRJIBJCSA-N 479.462 5.552 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 13570605 LKZKYSHBYODNQQ-RUZDIDTESA-N 479.617 5.552 30 40 JKEB COc1ccc2oc(=O)c(-c3csc(N/N=C/c4ccc(Br)cc4)n3)cc2c1 13739216 BAOARUDBUCOZJU-LSHDLFTRSA-N 456.321 5.134 30 40 JKEB CCc1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5)cc([N+](=O)[O-])c4O)cc3)nc2c1 13894201 PGTQKCAVDHUAAN-UXHLAJHPSA-N 477.520 7.012 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C)ccc1Cl 14165111 OQQCTBRTRHBQQQ-UHFFFAOYSA-N 475.397 5.935 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4C)N(c4ccccc4C)C3=O)o2)cc1Cl 15015719 KIBBZZPHVLXDPG-XMVKSMNGSA-N 499.035 8.334 30 40 JKEB COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1OCc1ccccc1 15911971 JGMUQCRCNJHJQF-DEOSSOPVSA-N 462.933 5.438 30 40 JKEB N#CCOc1ccc(Br)cc1/C=C1/S/C(=N/c2cccc3ccccc23)NC1=O 15931921 WENCJEOTLRBPGR-DEDYPNTBSA-N 464.344 5.396 30 40 JKEB CCCCOc1ccc(C(=O)O/N=C2\C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1 16639237 TWZQUSIZKHZQGR-PNOGMODKSA-N 478.548 6.127 30 40 JKEB N#Cc1c(N)nc(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1ccc(OCc2ccccc2)cc1 19848313 PMLWJVOBBLHEAL-UHFFFAOYSA-N 494.551 5.767 30 40 JKEB S=C(N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)Nc1cccnc1 25395092 GNXRCHZVZVSATK-STBIYBPSSA-N 468.582 5.560 30 40 JKEB Cc1cc(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N(C)C)n3)o2)c(C)c([N+](=O)[O-])c1 25809392 ZBZAJNGBYYSPBB-LGJNPRDNSA-N 490.499 5.051 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc4cnccc34)c2-c2ccccc2)cc1 27534760 QLPIWACQGWSKLW-XBQJKBNESA-N 493.610 8.509 30 40 JKEB O=C(Nc1sc(N/N=C\c2cccc([N+](=O)[O-])c2)nc1-c1ccc(Cl)cc1)c1ccco1 31829219 ZLQRLQUBZUGVBQ-FMCGGJTJSA-N 467.894 5.663 30 40 JKEB C=CCn1c(Sc2nc(-c3ccncc3)nc3ccccc23)nnc1-c1ccccc1OC 32899824 KKRYSDPNPFBABR-UHFFFAOYSA-N 452.543 5.296 30 40 JKEB CCCCCCCCCCC(=O)Cn1c(COc2ccccc2OC)[n+](C)c2ccccc21 42685963 NMCBIQFQXUUZOJ-UHFFFAOYSA-N 451.631 6.153 30 40 JKEB CCOc1cc(/C=N/Nc2ccccc2)cc(Br)c1OCc1cccc2ccccc12 59536537 YYIFBIMPCVVQLW-OGLMXYFKSA-N 475.386 7.026 30 40 JKEB Clc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc4ncccc4c3)c2-c2ccccc2)cc1 100396918 NWZXILSZEMMDNQ-FADJLKOXSA-N 484.002 8.764 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OCC 101015164 FCRSZSWBAMRKOA-NCHNDMATSA-N 479.664 5.887 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 104206133 FQJZMXRGRZMKDG-HOGKFDNTSA-N 492.399 5.405 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(OCC)cc3)c(C)s2)n1C 408560688 NOEQTKQGNBDEEO-UHFFFAOYSA-N 487.695 5.889 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)S2)cc1 408759517 GKGOLLLHAIZIGZ-HAHDFKILSA-N 457.555 5.213 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCc1ccccc1 408763468 FOMLAEHWJXFBAJ-ITYLOYPMSA-N 484.621 6.457 30 40 JKEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccccc1 408847190 PURWRDRAQMZLMW-QRVIBDJDSA-N 467.384 6.756 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(C)c(C)c1 408893432 BTARVFPHBGLPIO-UHFFFAOYSA-N 471.597 5.934 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OC(C)C)C2=C1CC(C)(C)CC2=O 408900266 XSQBTFGELFQSCK-UHFFFAOYSA-N 465.634 5.806 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)S/C1=N\c1cc(C)ccc1C 408907411 NHUFHIWSZRDVTH-KQDKSACUSA-N 492.644 7.660 30 40 JKEB CC(=O)Nc1ccc(-n2c(C)cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)cc1 408914938 RYQOMUDJLLKELF-BIZUNTBRSA-N 465.641 7.271 30 40 JKEB Fc1cccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)c1 408943055 RNIQBENJKPWQBT-BMQFKMCRSA-N 474.579 7.982 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\C(=O)N(c4ccccc4)N=C3C(F)(F)F)c3ccccc32)cc1 408970675 JZHBPEMBBCDMMV-UCQKPKSFSA-N 470.454 5.910 30 40 JKEB O=C1CCCC2=C1C(c1cc(Br)ccc1O)C1=C(CCCC1=O)N2CCc1ccccc1 409036136 KXQRUTGOAVNYGL-UHFFFAOYSA-N 492.413 5.811 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O 409057230 UZMBDQWMRZCZLI-HKWRFOASSA-N 485.005 5.048 30 40 JKEB Fc1ccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Br)cc1 409065875 KWUCVTIIGZAQJZ-YPXUMCKCSA-N 468.248 6.027 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC 409075607 ZDVIXZYYBYAAAC-UHFFFAOYSA-N 477.645 6.138 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1C#N 409105352 IQBDTLIZVSYTBL-PNQUVVCRSA-N 474.870 6.049 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Cl)c1OCC(=O)OC 409208176 BPTLVRALVBQTPR-GOQVHDTASA-N 489.037 6.125 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1cccc(F)c1 409208978 BISMALFOVUHVCA-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409214470 XXBZDDBYSVHZTN-RPPGKUMJSA-N 450.800 6.819 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409214634 WQAGDQDEUGEOTI-MZJWZYIUSA-N 482.374 6.492 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 409263302 INZOOPMVFRVKDD-UHFFFAOYSA-N 457.526 5.141 30 40 JKEB CCOC(=O)[C@@H](C)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409290498 UAPWLQCJYUUHHP-LJQANCHMSA-N 470.573 5.405 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 409311882 CHBDUAPITBRYTL-UHFFFAOYSA-N 498.465 6.294 30 40 JKEB COc1cc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1C#N 409327812 NKHZYRXWGQXZPI-QFEZKATASA-N 486.618 6.169 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 409408095 PENPZYVCMASPIK-BSPFGIBGSA-N 491.374 5.867 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2C(=O)OC)o1 1531275629 WMFHLRCERIVWGL-VULFUBBASA-N 494.345 5.040 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OC(C)=O 1531333602 YNLJCKLFOBMFHI-IVWKQIGUSA-N 476.758 5.133 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 1531384643 JSAXGBXYQKTDKE-KCSSXMTESA-N 488.978 6.602 30 40 JKEB C=C1[C@H](C(=O)Nc2ccc(N3CCCCC3)cc2)[C@H]1C(=O)Nc1ccc(N2CCCCC2)cc1 729828 DMJDTQXVQQUFDX-UIOOFZCWSA-N 458.606 5.047 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccc(C)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1008193 HCNUEYYIVVGYRR-AHHHDHMGSA-N 457.555 5.925 30 40 JKEB CC1=C(C(=O)NC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 1097256 HQJDCDRRUGWRSU-HFJWLAOPSA-N 461.993 5.155 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 1413445 DZTILAIATTUNLD-RUZDIDTESA-N 470.500 5.137 30 40 JKEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)s1 2731849 YHMIVZBZFYGZBK-CYBMUJFWSA-N 489.704 5.470 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1 3084241 SLHIAPYBUIRJNR-WPWMEQJKSA-N 466.375 6.736 30 40 JKEB FC(F)(F)c1ccccc1NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1 3240435 GDMXYDQOTDUYFA-RWPZCVJISA-N 465.504 5.879 30 40 JKEB CCN(CC)c1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 4045726 LDHMAJRJMNQAQO-HHHXNRCGSA-N 474.601 5.123 30 40 JKEB CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCC 8426343 UWKRAJJNSRRHLA-UHFFFAOYSA-N 464.720 6.407 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O 8438409 XCLLUAMKYOCRBW-HKWRFOASSA-N 479.579 5.983 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccccc4Cl)o3)C(=O)N=C2S1 8453033 YWCWQAJXCMKCEG-GSLRTKOCSA-N 454.983 6.580 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccccc4Cl)NC3=O)o2)c(Br)c1 8721780 FXSCGFGTPKYYSQ-ODLFYWEKSA-N 473.779 6.563 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 8859760 QHOJXLWUHMCMFL-RUZDIDTESA-N 472.541 5.048 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 8973724 WOVKYWWLNVBNDR-NRFANRHFSA-N 478.932 6.180 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9046350 CSCHHWJIYKFXSC-JOCHJYFZSA-N 488.590 6.014 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 9234501 DEYKONUTSONGDU-IUKMQXEJSA-N 478.633 5.146 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 9235034 WPRWUMBDNRMUGD-LPYMAVHISA-N 495.944 5.727 30 40 JKEB CC(=O)N(c1nc(/C=C/C(=O)c2ccc(Br)cc2)cs1)c1ccc(F)cc1F 12938871 QMDCIWUMIYXYNF-VQHVLOKHSA-N 463.303 5.765 30 40 JKEB COc1cc(C(=O)/C=C/c2c(C)nn(Cc3cccc4ccccc34)c2Cl)cc(OC)c1OC 13072005 PXFPFXLJNACVRZ-OUKQBFOZSA-N 476.960 5.968 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 15413738 YTLMLEWYPAMDSY-DWXRJYCRSA-N 470.594 5.757 30 40 JKEB Cc1ccc(/N=C2C(=N\c3ccc(C)cc3)/N(c3ccc(C)cc3)C(=S)N/2c2ccc(C)cc2)cc1 17154896 IRIRLUKWVZYWPN-IUNIZMNESA-N 488.660 7.992 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc(OC)c2)cc1 18169523 MWOMBNKHBHRFCS-ONOMSOESSA-N 468.553 5.624 30 40 JKEB CC(C)(C)C(=O)[C@H]1[C@H](c2cccc(Br)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN21 35366101 LDQBVVGRMCQWCB-BDTNDASRSA-N 460.375 5.591 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1Cl 35386021 VBRDRAWVANTVAH-ZDUSSCGKSA-N 481.836 6.208 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2ccc(Br)cc2)o1)CCCC3 59433802 IEGSNQDWJSSGFE-BHGWPJFGSA-N 454.349 5.242 30 40 JKEB N=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F 95537669 QVENIMCKJBZDAX-UHFFFAOYSA-N 479.086 5.463 30 40 JKEB in-vitro CCCCCCCCCCOc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1 98001473 ICEWLWZPXQCKJM-UHFFFAOYSA-N 451.655 6.556 30 40 JKEB CCN1/C(=C2/S/C(=N\[C@@H](C)c3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100200844 QAJWIBHZQPFNKD-IXXXOIHVSA-N 485.678 6.723 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102930858 WXOPRGPBFOSOSV-JLPDLQRYSA-N 483.564 5.421 30 40 JKEB CCCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCC)cc1 104134545 BEGQLWUJPXWNJW-UHFFFAOYSA-N 460.787 10.676 30 40 JKEB CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] 104140406 BZJBXHJWEAHAOI-UHFFFAOYSA-N 470.676 6.705 30 40 JKEB CCn1c2ccccc2c2ccc(NC(=O)CSc3ccccc3/N=C/c3cccnc3Cl)cc21 215741374 YDCGOEYWEXGPOA-KBVAKVRCSA-N 499.039 7.344 30 40 JKEB C=CCOc1ccccc1/C=C1\SC(=S)N(c2ccc(Br)c(Cl)c2)C1=O 408533984 RTAGFVDQFCAXTJ-YVLHZVERSA-N 466.809 6.073 30 40 JKEB Cc1ccc(-c2noc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2)cc1 408637508 LQPXKQJBUOCMAM-INIZCTEOSA-N 466.632 5.860 30 40 JKEB COc1ccc(-c2nc(/N=C/c3cccc(OC)c3OC)sc2-c2ccc(OC)cc2)cc1 408722078 DCEAJABYWRKAAB-JVWAILMASA-N 460.555 6.262 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)c2C)cc1 408760699 DJLGFSADYAZSGR-WITODYBWSA-N 491.660 7.461 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(CC)cc4)NC3=O)c2C)cc1 408764863 TXUKNAVJXRLQEJ-ITYLOYPMSA-N 457.643 6.891 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)c(Cl)c4)c3C)S2)cc1 408852827 IZAZXCDEPKQMIM-UUYOSTAYSA-N 495.988 5.736 30 40 JKEB O=C1/C(=C/c2cc3c(cc2Cl)OCO3)S/C(=N\c2ccccc2F)N1C1CCCCC1 408860490 WTKJEFAHHKPCSF-BVZCYNNPSA-N 458.942 6.145 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(C)cc3)c2C)S1 408863332 RHPZIPCGZOQEQW-UUYOSTAYSA-N 451.979 5.956 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1CC 408910724 HOWRDNZWDIWHJQ-MDISCOTOSA-N 471.409 7.440 30 40 JKEB Cc1c(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)c2ccccc2n1Cc1ccccc1 408912210 PJMHCUUWDSNACM-DRSSFZSDSA-N 465.622 7.010 30 40 JKEB CCCCN1C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408915447 YNFDKJRRBZAHIG-SQJAOTTLSA-N 489.435 6.266 30 40 JKEB CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(Cc2ccco2)C1=O 408919155 UBMVYNCXPCEVNF-GZAOZUBMSA-N 462.527 5.026 30 40 JKEB Clc1ccccc1COc1ccccc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 408946722 ZEFWRUGFVOTQAB-LFOPGOFBSA-N 491.034 8.496 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc(C(=O)O)c4)c4ccccc34)S2)cc1 408964953 IXKDJLFTAUJKIZ-ZVHZXABRSA-N 467.550 5.588 30 40 JKEB CCCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cc(C)cc(C)c1)CCCCCC2 409011180 FAPQLASGFKTLEN-NDZAJKAJSA-N 474.670 7.816 30 40 JKEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O 409031523 HDBIUKXTKTZXBF-UHFFFAOYSA-N 450.362 5.149 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1N1CCCC1 409066277 HTSHCVQUIIPDQT-VCZNVQPKSA-N 499.724 7.811 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(F)c([N+](=O)[O-])c4)o3)c2C#N)C1 409082609 SWEXPEJEHOEWHV-QJXMJWHHSA-N 451.523 6.829 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccccc2OCc2ccc(F)cc2)sc2c1CCCC2 409087924 VAPUAPOXZMENOB-ACXHZZMFSA-N 488.584 6.619 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc1 409093045 YVOLTOCTTIXXHR-IUUQDGFPSA-N 481.061 7.564 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc2ccccc2c1 409107290 QRPPCEHYMYRPCL-IBBHUPRXSA-N 465.475 6.677 30 40 JKEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 409124542 AVXVATDWRRNIMK-UHFFFAOYSA-N 455.514 5.455 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)ccc1OC(=O)c1ccc(F)cc1 409206525 PFYQYGMTZVPPQZ-CCVNUDIWSA-N 479.508 6.152 30 40 JKEB N#Cc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)oc(-c2ccco2)c1-c1ccco1 409383111 ULQFGKGEYHPIFR-AUEPDCJTSA-N 468.219 5.798 30 40 JKEB COc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531225032 IDQDMSCRAWNWRP-VROXFSQNSA-N 483.193 5.654 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(F)cc1 1531382785 LWCTZMPHOSFOMF-BIZUNTBRSA-N 493.538 6.063 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 708142 VDONTKQMPPHCMR-LXFBAYGMSA-N 467.540 5.931 30 40 JKEB COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)c1 853507 YUYNLPRNAIATQP-UHFFFAOYSA-N 495.604 6.344 30 40 JKEB Cc1ccc(-c2csc3nnc(SCC(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)n23)cc1 1803321 ORTXHKBTNYBKKN-CQSZACIVSA-N 479.656 5.555 30 40 JKEB CCOc1ccc(/C=N/c2ccc(Oc3ccc(/N=C/c4ccc(OCC)cc4)cc3)cc2)cc1 1920919 OWJSGXBCHPQLAY-RWRHWQIFSA-N 464.565 7.778 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc(Cl)cc(Cl)c3O)C(=O)N2c2ccc(C)c(C)c2)cc1C 2084531 GGXJTSSVDDDWAX-NOMMCYAHSA-N 497.447 7.741 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CNc3ccc(Br)cc3)C2=O)cc1OC 2120064 CPFCAZVFKNAWET-XDHOZWIPSA-N 475.364 5.128 30 40 JKEB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C#N)c(-c2ccco2)c1C(N)=O 2199681 HSAGDEVLSBJDHG-UHFFFAOYSA-N 494.882 5.024 30 40 JKEB CCOC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2234893 SCHDCVVSSGLVQE-QHCPKHFHSA-N 453.589 5.110 30 40 JKEB CCCCCCCCn1c(N)c(S(=O)(=O)c2cc(C)ccc2C)c2nc3ccccc3nc21 2439838 MXUJYUVFGKXZSY-UHFFFAOYSA-N 464.635 5.977 30 40 JKEB CN(C)c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3o2)cc1 3094502 QSTHSSKDYHMSPZ-BRJLIKDPSA-N 470.754 6.433 30 40 JKEB COc1ccc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1Br 3115327 KAYWAMZOXRIINT-OPEKNORGSA-N 476.157 7.323 30 40 JKEB CCn1c2ccccc2c2cc(/N=C/c3cc4c(C)nn(-c5ccccc5)c4nc3Cl)ccc21 3193917 QNXHXXGMRDZNNI-OCSSWDANSA-N 463.972 7.261 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccc(I)cc1 4044589 UGIKICSQIDGECY-JOCHJYFZSA-N 479.361 6.645 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3)C4)ccc21 4080902 ZTUGZTSDLGUPSJ-WYOOIXGGSA-N 483.615 7.794 30 40 JKEB COc1ccc(-c2c(C#N)c(OCc3ccc(Cl)cc3)nc3c2CCc2ccccc2-3)cc1 6296987 JZBSVYFXBMFYLB-UHFFFAOYSA-N 452.941 6.627 30 40 JKEB CCCN(CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 8430775 PINMQSYWYPCTPM-UDFXALJUSA-N 483.450 5.783 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Cl)cc1)c1ccco1 9044982 HKKWGSGXLANLIY-GOSISDBHSA-N 454.866 5.465 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 9186541 KEEFSIPEWKKFIY-OAQYLSRUSA-N 492.578 5.466 30 40 JKEB Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)S1 9261504 MDMWBQCOFOFRHG-BUVRLJJBSA-N 478.061 7.245 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9374711 ABLKEWYAUGVGFC-NGOKVRLYSA-N 495.575 5.396 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccccc1F 9925844 YQJBZEZHTJEHRC-LGJNPRDNSA-N 451.910 6.268 30 40 JKEB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)[C@@H](C#N)c1nc(C)cs1 9981353 JHEJDRPGYXOSNO-QGZVFWFLSA-N 479.583 5.118 30 40 JKEB COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 12563197 XAQTXNIIFDVZSY-HSZRJFAPSA-N 498.608 5.778 30 40 JKEB Cc1cccc(C)c1-n1c(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O 12764848 YZMKHOARBWABKV-NRFANRHFSA-N 482.609 5.430 30 40 JKEB Cc1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2/N=C2/CCC[C@@H](C)C2)cc1 15913451 BZMVHKPTQNFNND-AUHTYLHUSA-N 451.639 7.839 30 40 JKEB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1 16751002 ZNVIMQWBLTVXMP-SSEXGKCCSA-N 499.618 6.856 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 20326919 YJWVZONOVANKRO-SIBVEZHUSA-N 476.617 5.054 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)cc1 27024042 OTBRCKFOURTDJC-HSZRJFAPSA-N 475.566 5.831 30 40 JKEB C=CCc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cccc(OC)c3)C2)nc2ccccc21 27792656 ARATXIGCYHOBTK-QFIPXVFZSA-N 467.569 5.373 30 40 JKEB Cc1ccc(Nc2nc(N/N=C\c3ccccc3F)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 32123419 KXMGXIIFFUFPFI-GTWSWNCMSA-N 495.606 5.968 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3ccccc3S2(=O)=O)cc1 32984173 VAMAWQZIBVAZRK-UHFFFAOYSA-N 454.345 5.407 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)cc1 33354685 BISHRNNDMPBTBZ-UHFFFAOYSA-N 495.616 6.129 30 40 JKEB CC(=O)/C(=N\Nc1ccccc1)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C)C3 33958127 HKCQOTLGAMHBLF-NSNXWFFWSA-N 488.638 5.679 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1C 35152642 ZYEBWSCDPYFGPL-HNNXBMFYSA-N 461.418 5.863 30 40 JKEB O=C1/C(=C/c2cccc(OCc3ccccc3)c2)S/C(=N\c2ccccc2)N1c1ccccc1 59503517 UIAYFTQZQYGIIH-FFKKSUQSSA-N 462.574 7.074 30 40 JKEB CCCCCCCCCCCCOC(=O)[C@@H](O)[C@H](O)C(=O)OCCCCCCCCCCCC 68562479 XDQOYCJMMFRBQS-UIOOFZCWSA-N 486.734 6.636 30 40 JKEB CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCCCCCC 81957137 UGHVFDVVZRNMHY-FOCLMDBBSA-N 450.792 10.488 30 40 JKEB Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 95671316 VNOWLCYGAYWKHH-UHFFFAOYSA-N 459.239 6.588 30 40 JKEB CCN1/C(=C2/S/C(=N\[C@H](C)c3ccccc3)N(C3CCCCC3)C2=O)Sc2ccccc21 101379320 KZXIURPGZNADFO-SCAFKBKYSA-N 463.672 6.813 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102865683 BTVAOMGLNUGRHS-SELCWUDQSA-N 475.353 5.475 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1 408560690 NPEFCAZNKPTKMK-UHFFFAOYSA-N 493.430 5.701 30 40 JKEB Cc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2ccccc2OCc2ccccc2C#N)cc1 408570352 LCMFXVXAKVSGBL-RUZDIDTESA-N 485.569 5.445 30 40 JKEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O 408771187 DJBACIDBEVZTFN-QQXSKIMKSA-N 470.569 5.597 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408786776 NMDOWLNHAQHSDS-DUBROFONSA-N 475.408 5.185 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1cccnc1 408787134 SASJIESATMHIJT-WAMJVRJTSA-N 456.615 6.426 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S1 408859940 VVSXBHGUTGMRGU-MSXFZWOLSA-N 491.975 6.382 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)S/C1=N\c1ccccc1 408882496 NITWNPOJPWPXNP-CUFADCIJSA-N 476.645 8.176 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1cccc(F)c1 408906966 FHWMNCDSPVEVBA-BQDPPGCGSA-N 490.600 6.816 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1 408911859 ORNKGRAIODMECG-NTFVMDSBSA-N 458.493 6.166 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)S2)cc1 408950816 GJPWNFFLFLOHOQ-HZHRSRAPSA-N 464.974 6.209 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1F 408965698 LOKWYBRZDNKDMK-BUVRLJJBSA-N 462.546 6.003 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(C(C)C)cc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408976174 QAWIFEUUIISZPM-LQKURTRISA-N 470.598 7.572 30 40 JKEB CCOc1cc(-c2c(-c3ccc(C)cc3)cnc(N)c2C#N)ccc1OCc1c(C)cc(C)cc1C 408987092 VOUXBZIGHMCRTO-UHFFFAOYSA-N 477.608 7.081 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)c(OC)c1 409015638 SURGFTHEYDKMEA-JPFRIMFNSA-N 467.772 5.354 30 40 JKEB CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CC)C2=C1C(=O)CC(C)(C)C2 409049068 VTIXKDKTDIFXBP-UHFFFAOYSA-N 490.471 7.098 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(OC)c1OC 409164168 DKRXOLMUHWVSFP-UNOMPAQXSA-N 474.376 5.431 30 40 JKEB Cc1ccc(NC(=O)Cn2cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c3ccccc32)cc1 409218403 UXYGSRVQBHWVKL-OEXTVKITSA-N 474.630 5.678 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)c(Cl)c2)C2=C1CC(C)(C)CC2=O 409261159 ARXLWVPBHBEPIL-UHFFFAOYSA-N 499.051 5.300 30 40 JKEB COc1cc(N(C)C)ccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409300189 XQGUOYSKMCCIEJ-UHFFFAOYSA-N 484.600 5.461 30 40 JKEB COc1ccc(-n2cccc2C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409300814 AIBRCWSVJADFAB-UHFFFAOYSA-N 488.469 5.764 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(C)(C)C)c1 409321195 GWHGSYUGFHYCAC-UHFFFAOYSA-N 456.384 5.419 30 40 JKEB C=CCn1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409331479 FUXBXGCHZSYJAM-INIZCTEOSA-N 463.379 5.695 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cc(Cl)ccc2C)o1 1531268424 AUMRNLBFDNIKBN-LGJNPRDNSA-N 484.781 6.216 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)c(N2CCCC2)cc1C 1531342673 IVNADZUIHHLLAD-WJGWSCHNSA-N 481.438 5.772 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1Br 976631 XUMZAXQDAJMFEG-UHFFFAOYSA-N 473.396 5.023 30 40 JKEB COC(=O)c1c(NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050090 YJBDRABVHYZHRQ-UHFFFAOYSA-N 498.420 5.215 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 2161865 NCPWEDFWNISORM-UNOMPAQXSA-N 490.350 5.235 30 40 JKEB CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(C)c(C)c2)c2nc3ccccc3nc21 2419699 FVDRVVWWAYYZBA-UHFFFAOYSA-N 464.635 5.977 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(C(C)(C)C)cc2)nc2scc(-c3ccccc3)c2c1=O 2889471 YCICBJHXRQHISI-UHFFFAOYSA-N 474.651 6.584 30 40 JKEB CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 4080330 CCNZIOUKGHPZEF-IIMAJNMQSA-N 468.597 6.854 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1 8817380 QYLSSHPYXBGNBP-FQEVSTJZSA-N 464.474 5.210 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 8820825 SJRXNVPUEVPHHB-BKUYFWCQSA-N 488.918 6.829 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 8820857 LEZUMIZPAPXUIJ-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 8821066 FXVJHBBZSHQXSZ-VCHYOVAHSA-N 493.850 6.419 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 9129103 OZHCGPNGHZTQHX-FQEVSTJZSA-N 478.386 5.614 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9339599 UCEPAEJPGCZYOR-IBGZPJMESA-N 473.381 6.158 30 40 JKEB CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3c(Cl)cccc3Cl)S2)cc1OC 12194726 AHLMTZCVRUTUFB-HMHIXTCJSA-N 480.417 5.345 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O 12661703 NLXAIRBLZJOAOY-INDMYLEISA-N 488.510 6.738 30 40 JKEB biogenic C[C@H]1CCc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)c(N)c3cc2C1 13574766 ZSTJSBKNAZTHLE-GDXASINISA-N 473.623 6.213 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Br)cc1 14126772 WRBGRISXCJFMKY-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB COc1c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc2ccccc2c1Br 14273260 BGJJDFHVYXHQRQ-LBPRGKRZSA-N 455.377 5.921 30 40 JKEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(C)cc1 17123380 PIGONDGFOLZMGF-QURUNPFMSA-N 478.629 6.830 30 40 JKEB Cc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1CSc1ccc(Cl)cc1 19841671 CWBNPTQXBYHLPC-UHFFFAOYSA-N 454.064 7.177 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccccc2Cl)c1=O 28538913 LKHVJTKVQZHBKM-UHFFFAOYSA-N 463.788 5.276 30 40 JKEB O=C(Nc1ccc(Cl)c(Cl)c1)n1nc(C(F)(F)F)n(/N=C/c2ccc(F)cc2)c1=S 32604252 QLRXYBLTABEPMP-KTZMUZOWSA-N 478.258 5.841 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)Cn3c([C@@H](C)NC(=O)c4ccccc4)nc4ccccc43)c2C#N)C1 32957724 YIKLGGKYGICCCN-ZWKOTPCHSA-N 497.624 5.224 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC 36047496 DJLBAKDCUUWTDK-HDNWHIHDSA-N 480.004 6.052 30 40 JKEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cc(Cl)ccc2Cl)=N1 62750980 WPKALKYJPAVMDO-UHFFFAOYSA-N 483.808 5.569 30 40 JKEB C=C(F)Cc1cc(-c2cc(CC(=C)F)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O 98174851 KCUMUBYBMGHRMY-UHFFFAOYSA-N 472.620 6.500 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCC 101015131 XAHZYDFZWGZSFQ-RZKQZQCBSA-N 465.637 5.499 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 101062624 RONNWJBVEBPWGR-LFVOPCPISA-N 483.387 5.655 30 40 JKEB C=CCn1c(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)nc2scc(-c3ccccc3)c2c1=O 102222564 DRMSPFLTQULWHK-WINIVTDRSA-N 493.698 5.830 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102540243 SKZPFXCNRQMGAR-MRJHHRETSA-N 460.486 5.070 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 102771428 YTJUUZARZNWQBU-HBBVPSITSA-N 496.588 5.863 30 40 JKEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccc(C)c(C)c1 102961055 BMQARCXFQCOEHL-SKWYYERQSA-N 467.635 5.307 30 40 JKEB COc1ccc(-c2cc(C(=O)N3CCS/C3=N\Cc3ccccc3)c3ccccc3n2)cc1 103025008 XTLMEOSPCXZEFL-DQSJHHFOSA-N 453.567 5.656 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc4c(c3)OCO4)NCC)C2=O)cc1 103026475 VEVLVIZKKNSZEO-QHCPKHFHSA-N 497.617 5.037 30 40 JKEB Cc1ccc(Cl)cc1NC1=C/C(=N/S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2C1=O 103321185 WYGLTCLYQJQTTN-JVCXMKTPSA-N 486.980 6.172 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 104198614 WDXVCBLCYYMPHY-CJJGVWJISA-N 487.552 5.254 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=C3\S/C(=N\c4ccc(C)cc4C)NC3=O)cc21 223511184 ZLFXJIIGDGKMDX-QFEZKATASA-N 459.659 6.914 30 40 JKEB C=C(C)[C@H](/C=C\[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)CC 263612836 YOXXESRXSQRNHU-NPZGYRCYSA-N 452.723 8.292 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)cc2Br)cc1 408529319 GXMMIPKTSJIPSY-UCQKPKSFSA-N 493.426 6.537 30 40 JKEB CCCOc1c(Br)cc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O 408532886 WNXOMOHDCHAKAV-YBEGLDIGSA-N 496.224 5.892 30 40 JKEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408681132 PANWZPUHCOCZCL-UHFFFAOYSA-N 458.539 5.458 30 40 JKEB COc1ccc([N+](=O)[O-])cc1/C=C1\S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 408727206 QHIXCZLXJHTUCC-JWMLTMDESA-N 459.527 5.276 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)cc2)c1 408738724 NFFUXESMEWBIAA-MSXFZWOLSA-N 495.000 6.136 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1C#N 408769289 QMZZSTPJGGJOIN-WGOQTCKBSA-N 491.547 5.149 30 40 JKEB Cc1cc(/C=N/c2ccc3ncccc3c2)c(C)n1-c1ccc(I)cc1 408772294 GEIOUDRIYAQZOX-AFUMVMLFSA-N 451.311 5.998 30 40 JKEB C=CCOc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1I 408781711 FIKHPIWGJJJFNH-CNSVBDKNSA-N 492.382 5.018 30 40 JKEB COc1cc(Br)cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1O 408815381 HMXWOEILXVIKEW-QHCPKHFHSA-N 450.332 5.990 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccc(C)c(C)c3)o2)S(=O)(=O)c2ccc(C)cc2)cc1 408824388 HKAINJSMUDCILO-UXHLAJHPSA-N 486.637 6.655 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3c(C)cc(C)cc3C)cc2)S/C1=N\c1ccccc1 408906130 HMEQBZKHSSPFSV-DRSSFZSDSA-N 470.638 7.205 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 408908902 TTXOOTQKAPJOMP-JAYUVETPSA-N 489.553 5.725 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccc(C)cc1 408911599 KHXHDUJMSRQRAE-XJBRANNNSA-N 460.574 6.727 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc([N+](=O)[O-])c(Cl)c1 408911627 AEDBWXKHWJOJPD-KBVAKVRCSA-N 488.031 7.874 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])c(Cl)cc4Cl)o3)S2)cc1 408962749 UJJWSAAFBXGPDV-UFWORHAWSA-N 490.324 6.062 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCC(C)C)S/C1=N\c1cccc(C(=O)O)c1 409060521 UCJZVIRYKFBWOR-GYOQDEGTSA-N 458.967 5.697 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409071533 GVRNCKORJSDTDK-WOJGMQOQSA-N 450.343 5.803 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccccc1 409078701 HXMWAUQXHWHXTH-UNOMPAQXSA-N 464.315 5.381 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(Oc3ccccc3)cc2)cc1OC 409120120 YCYUPIOFHZTDFZ-UHFFFAOYSA-N 487.337 6.269 30 40 JKEB O=C1C(=Cc2cn(Cc3ccccc3F)c3ccc(Br)cc23)C(=O)c2ccccc21 409143091 YZXZTRKGSRFWHC-UHFFFAOYSA-N 460.302 6.054 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O 409172427 HVIDMAXUNDPRRJ-KEBDBYFISA-N 499.773 6.471 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1 409208378 BGUAWIUVSICEJD-WYMPLXKRSA-N 499.213 6.583 30 40 JKEB C=CCOc1c(CC=C)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409278604 DYDDGFHECXNNFP-UHFFFAOYSA-N 496.405 5.467 30 40 JKEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 409292644 FIUZFTREPBMLSD-UHFFFAOYSA-N 478.774 5.009 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(OC)c1 409294335 OKIOPKYJGJQPDY-HNNXBMFYSA-N 472.383 5.180 30 40 JKEB N#CCOc1c(Br)cc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409306844 QWOXXLNHFAOKBB-UHFFFAOYSA-N 499.796 5.645 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)CC 409325597 ZSFAFFXUHLMLJG-CQSZACIVSA-N 487.354 5.079 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cc2cc(Br)ccc2o1 409354301 BTAPJMBWMJCNMR-UHFFFAOYSA-N 497.418 5.987 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3cccc(Cl)c3)cc2)ccc1OCc1ccc(C(=O)O)o1 409386025 QDGZZNOXTWUIBL-RWPZCVJISA-N 477.900 6.762 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(C)c1 1531329221 NZUAOYLVQOIXDL-WGOQTCKBSA-N 467.411 5.292 30 40 JKEB CC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 1565660559 ACDKGNYUOVFCNV-NQXXGFSBSA-N 494.097 5.448 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 781297 MZSDNCZKASVHGO-AOMKIAJQSA-N 475.532 6.080 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br 1408514 QUKFKDJXLCEHRD-UHFFFAOYSA-N 472.423 5.821 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@@H]2C)C3=O)cc1OC 2130218 CVONHWSBCHVSDE-JAYSCUBMSA-N 470.477 5.247 30 40 JKEB biogenic CC[N+](CC)(CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 2151277 MFUCFIXJPGPRBR-MWYXJARISA-N 462.695 5.359 30 40 JKEB C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccc(C(C)(C)C)cc1 2644401 IDSUJHKTRADAIJ-UHFFFAOYSA-N 466.563 5.496 30 40 JKEB COc1ccc(Br)c(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1O 3140550 XWXXEPTZGQOVIM-BHGWPJFGSA-N 457.711 6.376 30 40 JKEB C=CCOP1(OCC=C)=NP(OCC=C)(OCC=C)=NP(OCC=C)(OCC=C)=N1 4768960 IQHYBIZPXPPXFQ-UHFFFAOYSA-N 477.375 7.054 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(C)c2)cc1OC 6442981 GDWCEWASJYQVSY-JIPXPUAJSA-N 475.585 5.325 30 40 JKEB CC1(C)CC(=O)c2cc(C#N)c(SCSc3nc4c(cc3C#N)C(=O)CC(C)(C)C4)nc2C1 8400657 FQXCMAJLNJRJOU-UHFFFAOYSA-N 476.627 5.372 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 8448577 OVWKFAVFODTVTM-SDHSZQHLSA-N 453.904 5.763 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1Cl 8820897 NDGTWAHDRVJNJG-UCQKPKSFSA-N 499.419 6.863 30 40 JKEB Clc1cccc(Cl)c1CN/N=C/c1ccccc1OCc1ccc(Br)cc1 9194999 LYGOCGQEVUCMDA-BRJLIKDPSA-N 464.190 6.459 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 9259084 RUERUVCWTQXETG-VCHYOVAHSA-N 488.294 5.648 30 40 JKEB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2Sc2ccccc2C#N)c1 9349395 VYWUFZDVZBJCMW-UHFFFAOYSA-N 499.617 5.787 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9452663 NUUBLEUYGUPBBO-QHCPKHFHSA-N 484.508 5.856 30 40 JKEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)c1 9984202 YHQWOTJLJYCAJJ-UHFFFAOYSA-N 459.962 5.249 30 40 JKEB Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1cccc(Br)c1 11617279 IQNIAGDLYFXXFL-JLHYYAGUSA-N 462.774 7.522 30 40 JKEB CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 12347056 RVYHYFXPSWUCJM-HSZRJFAPSA-N 456.590 5.212 30 40 JKEB N#CCCn1nc(-c2ccc(Br)cc2)cc1-n1c(C(F)(F)F)nc2ccccc21 12533109 PRCZTPZGYLQODO-UHFFFAOYSA-N 460.257 5.584 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](c2ccccc2)c2cccs2)nc2cc(Cl)ccc2c1=O 12762388 WIOIUCDLDRIFKO-JOCHJYFZSA-N 482.030 5.295 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2cc(F)ccc2F)ccc1Cl 13112568 RSAWCVOXMKFFBV-UHFFFAOYSA-N 480.895 5.391 30 40 JKEB CCCC[C@H](CC)C(=O)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 14729856 AJKHJKKYACHBMD-SFHVURJKSA-N 452.578 5.057 30 40 JKEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N3)cc1 17041762 PIABEIUZOKXXHA-NRFANRHFSA-N 461.587 5.473 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC 19867225 VHLSHOHKYXNTAS-IBVKSMDESA-N 461.558 5.017 30 40 JKEB N#Cc1cc(-c2sccc2Cl)[nH]c1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20218569 VYVWBQDEXMGDPA-UHFFFAOYSA-N 472.323 5.662 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cc(Cl)ccc1OC 28615388 HAUPSYKAGXARIV-JXAXBCJLSA-N 474.051 6.513 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(C(=O)OC)cc1 28615423 SBJGLHSKUPZEST-NRWSLJCXSA-N 467.616 5.638 30 40 JKEB Cc1ccc(COc2ccc(/C=C3/S/C(=N/c4cccc(C(F)(F)F)c4)NC3=O)cc2)cc1 35645017 WOMFLHFBEUNARZ-LPYMAVHISA-N 468.500 6.484 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1 59475472 YCQIAPXZPAMDDV-ASFRMHBNSA-N 464.164 6.748 30 40 JKEB COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)cc1 59483393 SKXFYGULRVWEBS-BRJLIKDPSA-N 484.002 6.145 30 40 JKEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(Br)c2)=N1 62750986 UPHPMERDRLCZHD-UHFFFAOYSA-N 493.814 5.024 30 40 JKEB O[C@@]1(C(F)(F)C(F)(F)F)CC(c2ccco2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 98046055 LWXREXJIHIYCPI-OAHLLOKOSA-N 498.355 5.318 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4c(C)cc(C)cc4C)C3=O)n2)cc1 100006037 SLVCJORDFLSADD-ZXPTYKNPSA-N 495.608 5.963 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 100556914 FUEPIRKBOKHUFN-VHAJSEAWSA-N 460.515 5.068 30 40 JKEB COc1cc(Br)c(Br)c(/C=N\c2ccc(N3CCCCC3)cc2)c1O 100933814 XJPVAKFNPHWTQI-UUYOSTAYSA-N 468.189 5.667 30 40 JKEB CCCCCCCCCCCCCCS(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 100959462 JIHSWPAUHRCYQO-UHFFFAOYSA-N 457.680 7.360 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102169822 FWGCWSZANYONMJ-IUKMQXEJSA-N 456.542 5.047 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)cc1 102859765 CKXOTGWMBAIZEC-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 102866399 SQYBUNUHMAZTQM-LFVOPCPISA-N 450.903 5.477 30 40 JKEB O=C(/N=C1\S[C@H]2c3cccc4cccc(c34)[C@@H]2N1S(=O)(=O)c1ccccc1)c1ccccc1 102961733 IDZMOEJPSFIVKN-SATUOUSJSA-N 470.575 5.570 30 40 JKEB CSc1ccc(/C=N/n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N/C2CCCCC2)cc1 103453805 IXCIVPPIPLZUIT-CFXKOLAESA-N 452.605 5.962 30 40 JKEB C=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531767 TXEZRHDYRLWBDY-UHFFFAOYSA-N 480.545 6.748 30 40 JKEB FC(F)(F)C(F)(F)CCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F 169795207 PFHVRAJZPWNJIE-UHFFFAOYSA-N 476.483 10.013 30 40 JKEB CC(=O)c1cc2c(cc1NC(=O)CSc1ccc(/N=C/c3cccnc3Cl)cc1)OCO2 215719179 PYDUFODLRUWNHJ-KBKYJPHKSA-N 467.934 5.148 30 40 JKEB C/C(=C\C(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)O 257564116 VHBAGJSLBGJYBT-MJCAENAVSA-N 468.678 6.787 30 40 JKEB biogenic N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 408588675 CGAYFOBPKZFITC-KKMKTNMSSA-N 490.184 6.757 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl 408691769 PLFQILZGVQNOGB-JLHYYAGUSA-N 485.805 7.285 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 408739901 BQFJMGBLCSTRIB-WOJGMQOQSA-N 470.304 5.509 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)OC)ccc4C)c3C)S2)cc1 408754801 RYZOPLGHBNTLRC-IWIPYMOSSA-N 473.598 5.643 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408769408 TXWZNQAXNMLADU-AFHVAHMMSA-N 475.408 5.185 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)c(C)c1 408771916 KBVQVVRFCXJHCI-DHRITJCHSA-N 486.353 5.853 30 40 JKEB CCc1nnc(S)n1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 408873421 QYRRBHMVVCPEBA-UFFVCSGVSA-N 496.228 5.115 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc([N+](=O)[O-])c1O 408911461 ZLFLKROJSFLSBD-QRMZZTKZSA-N 475.526 5.674 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3cccc([N+](=O)[O-])c3)S2)cc1 408955670 YGVIICMSZVAOII-HZHRSRAPSA-N 475.526 5.464 30 40 JKEB CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1OC 408969368 MSUVEHMETQFKDL-MTDXEUNCSA-N 462.615 6.817 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1ccc(Cl)c(Cl)c1 408982396 DLXIXOHKNCOJRM-LGJNPRDNSA-N 468.365 6.782 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)o2)SC(=Nc2ccccc2)N1CCCc1ccccc1 409019881 KRKNVFJCZQVGLA-FIDZXIBXSA-N 473.598 5.353 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c2C#N)C1 409089368 MFNGNSVEXPPMMH-CISRBEIWSA-N 453.611 6.972 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2ccc(Sc3ncccn3)o2)sc2c1CCCC2 409104983 LSOZPLMDOUIQBU-MUFRIFMGSA-N 474.611 5.842 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409210072 KSICNWNCVLHZHA-KKMKTNMSSA-N 464.827 7.127 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1ccc(F)cc1 409218599 VZVKHJYBVZRXON-ASCZMWPCSA-N 491.028 6.546 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 409224204 KDTIYZLZYNGGLO-BRJLIKDPSA-N 474.300 5.678 30 40 JKEB O=C(CO/N=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1)Nc1ccccc1 409375238 HPCFAEUIBPMGQB-MXAYSNPKSA-N 473.754 5.671 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1 409406930 RSAASRDUMXUOIX-UHFFFAOYSA-N 494.482 5.572 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(C)=O)cc2)o1 1531319256 KLVSTYILAJMWJN-JFLMPSFJSA-N 492.373 5.846 30 40 JKEB C#CCOc1c(Br)cc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385739 WRQFWFSAEXMTBU-JFLMPSFJSA-N 492.760 5.374 30 40 JKEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)(C)C)cc2)C3=O)cc1OC 2434879 XGZCBBSSZKYRCY-QFEZKATASA-N 458.510 5.837 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1 3113714 YMYMSPZIOIEIMD-KIBLKLHPSA-N 476.157 7.329 30 40 JKEB Cc1nn(CCC#N)c2c1[P@](=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccc(F)cc1)=N2 3199062 XDKVLYISFNNJFP-UMSFTDKQSA-N 490.401 5.217 30 40 JKEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)c4ccccc42)[C@H]3c2ccccc2OC(F)F)n1 3258598 ODFHKTWKQOTSKP-NRFANRHFSA-N 485.494 5.354 30 40 JKEB CC(C)(C)c1ccc(C(=O)N[C@H](Nc2sc3c(c2C#N)CCCC3)C(Cl)(Cl)Cl)cc1 6075358 GHKYGMJKETUXRH-HXUWFJFHSA-N 484.880 6.334 30 40 JKEB COc1cc(-c2nnc(CSc3cc(C)c(C#N)c4nc5ccccc5n34)o2)cc(OC)c1OC 8825530 NAYCTWIUJGFWPQ-UHFFFAOYSA-N 487.541 5.036 30 40 JKEB COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 9090062 KNMYEPDERWVHHX-DAMQTCOWSA-N 498.966 5.282 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccs3)cc2)c1 9124357 RDRYUAAUOUYZJN-AREMUKBSSA-N 496.588 5.809 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1 9324669 YRPJLPAOBXMXFF-BLVKFPJESA-N 497.370 5.012 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@H]2c1ccc(Cl)cc1 9504709 HVOBWUIEZLZADO-NDEPHWFRSA-N 492.063 6.405 30 40 JKEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(F)c2)c1 9545224 LBHILSNCZFNQHF-UHFFFAOYSA-N 474.941 5.121 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC 12363616 MNMZCTGBKKZXQH-XRHLQHRESA-N 458.514 5.217 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cccn1-c1cccc(C(F)(F)F)c1 13881461 GLOKEAOXGWAVPO-GZTJUZNOSA-N 482.314 6.695 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCc1ccc(Cl)cc1Cl 16730601 FKKUAQDUECHKPG-UHFFFAOYSA-N 457.279 7.377 30 40 JKEB Cc1cccc(/N=C(\O)CN2CCN(CC(=O)c3cc(C)n(CCc4cccs4)c3C)CC2)c1C 22919721 GOZYLZFZBSHEEF-UHFFFAOYSA-N 492.689 5.114 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)c2cc(OC)ccc21 28182601 XATFBVKNZWAGSR-ZRGSRPPYSA-N 459.929 6.518 30 40 JKEB CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN(Cc3ccccc3)Cc3ccccc3)CC[C@H]21 34377866 FICLHMZQURYKDA-MZMVFCBMSA-N 465.637 6.790 30 40 JKEB biogenic CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1 35164392 UNVWGBUOUAIRAW-NRFANRHFSA-N 465.432 5.026 30 40 JKEB COC(=O)c1cccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc23)c1 58871797 CTNKSYGUPKFZMA-OKCVXOCRSA-N 499.975 7.464 30 40 JKEB Cc1cc(Br)ccc1/N=C\c1ccc(/C=N\c2ccc(Br)cc2C)cc1 104192183 OPMCYVBWXGBRET-WFBNZKAHSA-N 470.208 7.330 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OCC 408532825 PGFFNORJYPFAAH-PDGQHHTCSA-N 461.381 5.447 30 40 JKEB Cc1cc(/N=C\c2cc(Br)c(N3CCCC3)o2)ccc1I 408855875 GGHITPDKOZGMKJ-GRSHGNNSSA-N 459.125 5.306 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc(OC)cc1 408949595 BMBNOKUWOUSINY-FMVWKBIMSA-N 486.185 5.437 30 40 JKEB Cc1nc(N)c(C#N)c(-c2ccc(OCc3ccc(F)cc3)c(Br)c2)c1-c1ccccc1 408977669 FDKAZXJRZYVIPS-UHFFFAOYSA-N 488.360 6.659 30 40 JKEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC 409066967 OHOMJJWYAGEZMA-UHFFFAOYSA-N 496.563 5.796 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(C)n(-c3cccc(Br)c3)c2C)sc2c1CCCC2 409067539 YTESOFZFHYBQKG-WGARJPEWSA-N 485.447 6.724 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1c(OCc2cccc3ccccc23)ccc2ccccc12 409080136 LVOQKHYQVOKFLV-USHMODERSA-N 455.513 6.917 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1cccc(Cl)c1 409082472 SOSYBPQOURWBAL-NDENLUEZSA-N 468.336 6.316 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccccc1C#N 409090755 OIOBQTJWWQELRA-ILMWTIGCSA-N 497.664 7.371 30 40 JKEB C=CCc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(OC)c1OCc1ccc(C)cc1 409114921 DYTBOLVRYLKZQS-UHFFFAOYSA-N 465.593 7.716 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(OC)cc2)nnc1-c1cccc(Cl)c1 409194126 NDCFVTMTCFABPU-CVKSISIWSA-N 493.976 6.437 30 40 JKEB COc1c(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1Cl 409276191 OTYBGTLABCKRKZ-UHFFFAOYSA-N 494.334 6.016 30 40 JKEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 409315117 HVRCYTAOAAVDBO-INIZCTEOSA-N 498.421 5.691 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccn2)c1C 409316092 LISKIWCYXUWZQR-MRXNPFEDSA-N 492.421 5.666 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(F)c2)o1 409318971 ZBZUFVSWTPLULH-CQSZACIVSA-N 468.326 5.954 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 409356521 HOXPFULNRYBCED-UHFFFAOYSA-N 487.423 5.153 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCC)CC[C@]4(C)[C@@H]3CC[C@@]12C 504153079 RYQULPXHTIMWNN-UMIRYYOBSA-N 456.755 9.028 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c(Cl)c1 1531339288 ATJYYJBLBHPGAL-DSKMXOTJSA-N 476.802 5.995 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1 702698 FTCDQEDDLVTOOH-XUZZJYLKSA-N 459.498 5.138 30 40 JKEB CCOc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 1097088 BEEZAOYHURLVET-LPYMAVHISA-N 468.189 5.198 30 40 JKEB C[C@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1)c1ccccc1 2196518 XZPOCNBVUOKVHZ-BKMJKUGQSA-N 489.623 5.573 30 40 JKEB C#CCOc1ccc(Br)c([C@@H]2Nc3ccccc3C(=O)N2c2cccc(OCC)c2)c1 2745376 BEXQTKMTHRFUQS-XMMPIXPASA-N 477.358 5.631 30 40 JKEB CN1/C(=C2/S/C(=N\Cc3ccccc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 4108297 NTMJCSMBBFCKLO-NPGCFZLRSA-N 470.063 6.515 30 40 JKEB COc1ccc(/C=C\C(=O)c2ccc(C(=O)/C=C\c3ccc(OC)cc3OC)cc2)c(OC)c1 5395779 ITTRKGJVIPWMBO-NFLUSIDLSA-N 458.510 5.513 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)cc3C)c2C#N)cc1 6195302 YPUXWGDARZPQER-UHFFFAOYSA-N 479.605 6.644 30 40 JKEB CCOC(=O)c1c(N/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)sc2c1CCCC2 6228277 KQOBSJBFENAZIA-UHFFFAOYSA-N 486.590 5.190 30 40 JKEB Cc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1C 6280300 HBJPWHWBMIPYTN-QNKGDIEWSA-N 461.008 8.832 30 40 JKEB Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2Cl)c1C#N 6444072 PIYYWRBCJJABJF-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1 6444824 JTTHGHGPIPZPKJ-UHFFFAOYSA-N 481.835 8.540 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccs2)nc1C 8441127 LUDBZNAFBTZHPV-GOSISDBHSA-N 464.524 5.245 30 40 JKEB CN1C(=O)/C(=C/c2cn(CCOc3ccccc3F)c3ccccc23)S/C1=N\c1ccccc1 8450479 NXLMTGLUNYLOQZ-WAMJVRJTSA-N 471.557 6.093 30 40 JKEB Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C 8454643 LDTJLMXPRPQLOJ-IDKXDPCCSA-N 466.629 6.526 30 40 JKEB CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1 8764040 YRMLPBZLKOKOKV-PYCFMQQDSA-N 463.628 5.177 30 40 JKEB CCOC(=O)[C@H](Cc1c(F)cccc1Cl)C(=O)C/C=N/OCc1ccc(Cl)cc1Cl 8781549 HPJIXUFUWGANPI-LYPLBNJYSA-N 474.743 5.670 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3ccccc3[N+](=O)[O-])nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 8872888 UPQOVZSODBJZQX-AFUMVMLFSA-N 499.491 5.238 30 40 JKEB C#CCSc1nc2ccc(Cl)cc2c(=O)n1-c1cc(OC(C)C)c(Cl)cc1Cl 8873356 IGXGPQCFQMTBIX-UHFFFAOYSA-N 453.778 5.858 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(Cl)c3)sc2c1 8973642 BJDLFNXCNIAJRV-OAQYLSRUSA-N 478.932 6.180 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1)c1ccccc1 9380196 VWUNQCAJDZGZLG-FQEVSTJZSA-N 481.289 5.074 30 40 JKEB Cn1c(SCc2ccccc2C#N)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 9891876 WUMGWWCYEJFYDX-UHFFFAOYSA-N 459.962 5.552 30 40 JKEB O=C1[C@@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1 12195184 WOHDMMOASRLGRW-XAEDVUSASA-N 459.358 5.058 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)C=C1c3cc4c(cc3CCN12)OCO4 12889956 FKIJDJVKIKBFEB-SFHVURJKSA-N 450.332 5.181 30 40 JKEB biogenic CC(=O)C1=C(C)Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2[C@@H]1c1ccccc1[N+](=O)[O-] 13617894 UYLJTEFQWAQNDE-LIKYFEIRSA-N 491.613 6.058 30 40 JKEB CN(CC(=O)Nc1ccccc1C#N)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 14124635 DLIZUENHTCFWGP-UHFFFAOYSA-N 469.976 5.194 30 40 JKEB CC(C)(C)c1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1 14359818 YTKUTDAYMLMHQD-LFVJCYFKSA-N 452.536 5.139 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4Cl)NC3=O)o2)c(Br)c1 15012110 FXSCGFGTPKYYSQ-YBFXNURJSA-N 473.779 6.563 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 19770889 DDVRRJZOCQWIET-IQGLISFBSA-N 481.976 5.282 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1Cl 19890690 VMZNJWXJYDUKNM-UHFFFAOYSA-N 496.003 5.122 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(S(=O)(=O)c1cccs1)[C@H]2c1ccc(F)cc1 19894278 WHDTZRSRIKFZMM-DEOSSOPVSA-N 482.602 5.893 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccccc2Cl)c(CC)s1 20191220 GIFQHYUVBWVJDW-VWLOTQADSA-N 486.033 6.074 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cccc([N+](=O)[O-])c1 33908717 WNACEKWCJLHPBF-BOLTUIRVSA-N 472.979 5.798 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c1 49807400 MVHUREKCOUQQQP-WPWMEQJKSA-N 483.532 5.010 30 40 JKEB CCCCCCCSc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 53319117 SFRMIDBNCOLHLZ-UHFFFAOYSA-N 467.660 7.413 30 40 JKEB CC1CCN(c2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 57313319 ABCDYGDOEIKKQM-GOSISDBHSA-N 480.634 6.168 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(N/N=C/c3cc(Br)ccc3O)nc2-c2ccccc2)cc1 59484266 YZDINMAFAXWHSL-ZMOGYAJESA-N 495.358 6.299 30 40 JKEB N#Cc1ccc(NC(=O)NCc2cnc3scc(-c4ccc(Br)cc4)n23)cc1 98174437 RUPOOQKSFQRRDN-UHFFFAOYSA-N 452.337 5.019 30 40 JKEB N#Cc1c(SCc2c(Cl)cccc2Cl)nsc1/C=C/Nc1ccc(Cl)cc1 100401500 FSIOYUCVKZHEOX-CMDGGOBGSA-N 452.819 7.350 30 40 JKEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102770902 AFNGIQRNZACZSV-LODGOHBISA-N 481.592 5.798 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc4ccccc34)C(=O)c3ccccc32)c(C)c1 103321177 AZZIOWWPTZKZJA-JVCXMKTPSA-N 466.562 5.827 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118922811 WMRKFMWOYVBVCT-AZYZJSRJSA-N 460.746 8.991 30 40 JKEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccc(Cl)c(Cl)c2)cc1 226015312 NDTJVBJVSJJELN-UHFFFAOYSA-N 488.396 5.003 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609323 NYPBNWJYMDPZBY-YRUHUBFGSA-N 484.768 8.875 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1 408533132 XBGHFMWEAADYHE-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)SC1=S 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463.537 6.848 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OC)C(=O)N2CC)cc1 1012227 DJLMJDAGJYTGJI-XMFNYGHISA-N 461.381 5.480 30 40 JKEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 1440983 AQTYYHFVRDYOQU-LQUAGZSJSA-N 483.590 5.446 30 40 JKEB C[C@@H](NC(=O)CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)c1ccccc1 3094815 YEBNAHISHOMVCF-PBEVGHANSA-N 482.030 6.375 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 3643225 QNUFXOQXILTLBW-NRFANRHFSA-N 472.522 5.075 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1 6157022 KDXWZMSZJAUMRH-UHFFFAOYSA-N 496.548 5.935 30 40 JKEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1c(COc2ccc(Cl)cc2)n(C)c2ccccc21 6177291 LUUGVTDWHHOKCM-OPJGWUQDSA-N 470.033 5.702 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccccc1Br 8385150 UWZQLHCMEDQFIY-NWIBBQCFSA-N 472.408 5.212 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821119 CZCBALUQONWMSM-VCHYOVAHSA-N 493.850 6.419 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 8987336 MTJNPRASSNVLJH-FQEVSTJZSA-N 464.905 5.872 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 9065474 CLAMTZQSIHUZEM-DEOSSOPVSA-N 484.577 6.013 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(OC)cc3)sc2c1 9271143 ZHOYOLQPWSMHLD-HSZRJFAPSA-N 486.549 5.487 30 40 JKEB CCC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 9357725 GFPOILCIZSXVCS-FYTHOQKWSA-N 480.431 6.237 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9374193 GXRAPAYCOIWALB-MYUZEXMDSA-N 499.563 5.196 30 40 JKEB Cc1cc2c(cc1C)N[C@H](/C(Br)=C/c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 9464055 PEVBKIMGCQBCBI-IDJAJCJQSA-N 451.408 6.589 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cc(OC)ccc3OC)sc3c2CC[C@H](C)C3)cc1 9907675 NDYYOGGZMXSUEZ-ZXSUQFSISA-N 464.587 5.902 30 40 JKEB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)C1 12659664 ISQCBGVEVCBXNN-JOCHJYFZSA-N 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HXGQSMBTYWVWDN-AREMUKBSSA-N 494.978 6.084 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S1 408849578 WWOAHDYOXRZBKI-ODLFYWEKSA-N 489.778 6.263 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc(C)c1 408898638 QOXMNGZJVAOMFL-UHFFFAOYSA-N 457.570 5.626 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S/C1=N\c1ccccc1 408906490 BZCZBNMVFMOKRI-GMJOJWTDSA-N 468.553 7.451 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(Br)c1O 408941366 PGDBTKFKSIBQPB-YFEJFNSASA-N 489.413 7.049 30 40 JKEB CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1OC 408945546 WPYACYNGMXSDFF-AKVPOSQESA-N 458.989 7.324 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408964579 DRRQNRMMTKPMMN-LEIWJKCUSA-N 492.528 5.345 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br 408967313 UWOGPAVNJKTGOQ-KZKLBEMASA-N 461.381 5.527 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCC#N 408993199 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NMUCYSGEPUBMRE-UHFFFAOYSA-N 494.492 6.094 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)c(Br)c1 409305211 MFQBBCABMSWERC-UHFFFAOYSA-N 460.287 5.160 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(O)c(Cl)c3)cc12 409308943 ZLSSBUULQNYGQZ-UHFFFAOYSA-N 480.307 5.713 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=N)[C@H](c4nccs4)C3=O)c2C)cc1 409337489 VOQARRBRIGMEMX-ISQDIDDISA-N 451.573 5.145 30 40 JKEB Cc1cccc(COc2ccc3ccccc3c2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409405066 SMCNJWQIHAWZQS-UHFFFAOYSA-N 495.582 6.986 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@@H](C)CC)c2ccccc12 1531268647 SKMDQBJREMJMQS-HEOQCTJZSA-N 465.395 5.919 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@H](C(C)C)OC3 1786530 IQZSPPWZUQKXDQ-OAQYLSRUSA-N 470.704 6.915 30 40 JKEB C=CCSc1nc2sc(C)c(C)c2c(=O)n1NC(=O)Nc1ccc(Cl)c(Cl)c1 2181053 ZMEOCJMBJZMUDF-UHFFFAOYSA-N 455.392 5.435 30 40 JKEB COc1ccc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)c([N+](=O)[O-])c1 4434034 CKOQPMNQLDCSKX-GDLZYMKVSA-N 494.547 7.326 30 40 JKEB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N 6135445 SCCXCSOLPUKCJO-UHFFFAOYSA-N 479.605 6.589 30 40 JKEB CCCCCCCOc1ccc(/C=N/NC(=S)NCc2ccc(OCCCC)cc2)cc1 8427505 QJPHNYFQAXOCCF-SGWCAAJKSA-N 455.668 6.213 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)c2ccccc12 8438045 ZFFGUDOEOHNKSC-FHANCIAUSA-N 484.665 7.738 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccc(Br)cc3)c2)SC1=S 8872412 YMTDXRIWOODTPX-RGEXLXHISA-N 476.417 5.294 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cc(C)ccc3C(C)C)c(OC)c2)SC1=S 8872417 ZSCCYUCFBDUAIF-JLPGSUDCSA-N 483.655 5.972 30 40 JKEB COc1c(Cl)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl 8896381 IZBNZJPWHKCEGF-GFCCVEGCSA-N 496.485 6.213 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccc(Cl)cc4)C3=O)n2)cc1 8951878 DWZPXFSLPIMFJK-BYNJWEBRSA-N 487.972 5.691 30 40 JKEB Cn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2ccccc21 8993218 CJRMBWMUZPYMRU-BHGWPJFGSA-N 450.321 6.680 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccc(Br)cc1 9292120 LFBMSXWAEGOYKL-JAIQZWGSSA-N 473.681 6.077 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1 9951746 LFCBPPPYCUAZBW-UZUQRXQVSA-N 472.570 5.249 30 40 JKEB N#Cc1c2c(c3c(c1NC(=O)CSc1nnc(-c4cccs4)o1)CCCC3)CCCC2 12375004 QEUXNMJBOZHFPU-UHFFFAOYSA-N 450.589 5.158 30 40 JKEB COc1cc(/C=N/OCc2nnc(-c3ccc(F)cc3)o2)ccc1OCc1ccc(Cl)cc1 12689525 JGLBWKZJDSKVEU-UVHMKAGCSA-N 467.884 5.667 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCCCC(=O)c3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 12855762 BXNNKAXQBUCOEJ-LJQANCHMSA-N 492.685 7.727 30 40 JKEB CC1(C)[C@@H](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 13536287 MPDGHEJMBKOTSU-ZEYMVYSOSA-N 470.694 6.413 30 40 JKEB biogenic O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OCc2ccccc2Cl)c(Br)c1 13940937 SYFGOEXEMCHMCQ-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)CCCCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2C#N)C1 13988585 CMXJXPDMNHQWMC-IYBDPMFKSA-N 494.686 5.940 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3cccs3)s2)cc1OC 16753989 WEEQDZUDPXHOIU-DHRITJCHSA-N 499.017 6.241 30 40 JKEB Cc1ccc(-c2cs/c(=N/N=C3\CSC(=O)N3Cc3ccccc3)n2-c2ccccc2)cc1 17140951 GRRWXPNJFUDFPW-KNCIMYNLSA-N 470.623 6.097 30 40 JKEB COc1cc2c(c(OC)c1)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 18200344 LVGNBAZWTHWUOI-XMMPIXPASA-N 463.618 6.569 30 40 JKEB COc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c1C 20762304 FVQWLVRQXCFVCD-RDRPBHBLSA-N 454.530 5.802 30 40 JKEB COc1ccc(CCNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)cc1OC 32594147 AUFZAEPEZJYBIC-UHFFFAOYSA-N 489.959 6.117 30 40 JKEB CC(=O)N(c1nc(CSc2nc(C)cc(C(F)(F)F)c2C#N)cs1)c1cccc(C)c1C 36774900 QSWAJPFXZMUZSX-UHFFFAOYSA-N 476.549 6.331 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3)nc(N)c1[C@@H]2c1cccnc1 44973626 BCLOCCFKCHBZPR-LJQANCHMSA-N 461.566 5.086 30 40 JKEB Cc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(C)n1-c1ccc(F)cc1 59315982 SRARSAHEVPHOPE-PMERELPUSA-N 464.584 7.696 30 40 JKEB C=C(C)COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1OC 96221797 YMSHAWMDBIAYCP-NRFANRHFSA-N 484.504 5.570 30 40 JKEB biogenic CCCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 97951235 XSQIAHDAFQIGQI-MFMCTBQISA-N 489.059 8.240 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(Sc4ccccc4)o3)S/C2=N/c2ccccc2)cc1 100236473 YFOWDFHBWYTCEX-WZGRHJFWSA-N 498.629 7.244 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccccc3OC)sc2c1 102733506 IZXYUGRLYMWQOO-HOGKFDNTSA-N 474.538 5.395 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(CC)cc2)c(C)c1 102860362 AUBCSURWDNQMNS-UUALVTFQSA-N 484.596 5.753 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 103143742 DSDFYUPLVGMRIJ-CJJGVWJISA-N 493.644 5.930 30 40 JKEB CCCCCCCCCCCCCCCCC/C(CC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104145922 CRGWCYHOKLHLOA-SLEBQGDGSA-N 476.662 8.942 30 40 JKEB C=CCOC(=O)c1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 226340061 GHYWWNRNSQZHQP-UHFFFAOYSA-N 460.549 5.787 30 40 JKEB Cc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 251500943 WJXAOKQPTSCGIP-MNRLOXFXSA-N 459.589 6.483 30 40 JKEB Cc1ccc(/N=N\c2ccc(N=C[C@@H]3C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1 408530000 DOCGKXHHYKLKAP-LUWLLRMFSA-N 493.445 6.031 30 40 JKEB COc1cc(Br)c(O)c(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1 408587288 FFBNJFYMTMHCDE-RWPZCVJISA-N 473.326 6.713 30 40 JKEB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 408594660 JEYDBUPZBGCVIB-UHFFFAOYSA-N 489.626 5.090 30 40 JKEB N#Cc1c(/N=C/c2cccc3ccccc23)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 408719029 GHSGQXRUPBATHY-VWJSQJICSA-N 486.483 6.846 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(Br)c1OCc1ccccc1 408739910 GIPLLOCVSGDLMF-RWPZCVJISA-N 495.442 6.989 30 40 JKEB CCOC(=O)COc1ccccc1/C=N\c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 408804324 XNYCFPGDHXJRAA-YUMHPJSZSA-N 468.619 5.382 30 40 JKEB COc1cc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408818856 QVBJDDRJLBKSQN-XKZIYDEJSA-N 499.419 6.781 30 40 JKEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)N1C 408852357 SRZNFCRVGDQLRT-JFDXAFBFSA-N 452.963 5.613 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(C)cc4)c(OC)c3)S2)cc1 408890828 ZVLMHGSKIYTQJD-HAHDFKILSA-N 474.538 5.123 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)ccc1OC(C)C 408913085 PKFBXYKPWXQUDS-GIEPNVOJSA-N 472.610 6.908 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C)ccn3)c2C)S/C1=N\c1ccccc1 408931557 NCQIRBDPOZZEFI-BXCHBZDESA-N 460.603 5.438 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(F)c3)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408967601 RESKTWOMMQAKHQ-VCOIRPETSA-N 461.606 6.765 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C#N)cc3)c2C)C(=O)N(c2ccc(Cl)cc2)C1=S 409014330 XHPIWHGKMXKREL-OEAKJJBVSA-N 489.000 5.183 30 40 JKEB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1ccccc1C#N 409106980 PKWSAOQWPHIKDO-UWVJOHFNSA-N 484.861 6.311 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OCC)c1OCc1ccc(Cl)cc1 409115305 IOCJXDQWVYTORQ-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB CCCN1C(=O)[C@H](Cc2cc(Br)ccc2OC)S/C1=N/c1ccc(OC)cc1 409149617 LHZSWOBBGKQBLC-KFGJJWJMSA-N 463.397 5.051 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 409191138 ZVTAMCXTTPXSIM-FDAWAROLSA-N 498.604 6.354 30 40 JKEB Brc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1cccc2ccccc12 409202360 QBRBEIAJHJJHSD-JFLMPSFJSA-N 495.214 7.694 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1C(C)C 409216018 DARHBTLDDKOQHW-GEHGQZCVSA-N 462.207 5.006 30 40 JKEB C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1Br 409228565 ZGZYVROECCJLNM-SIEMAEAWSA-N 459.340 5.224 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccn2-c2ccc(F)cc2)cc1C(C)C 409277011 YTTGGUBCXWKVRB-UHFFFAOYSA-N 494.570 6.316 30 40 JKEB C=CCOc1ccc2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409286061 YLODQWSBWDRGRA-UHFFFAOYSA-N 476.374 5.883 30 40 JKEB C=CCn1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c2ccccc21 409304813 LBRCBNPTDJODKH-UHFFFAOYSA-N 490.607 6.527 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cc2cc(Cl)ccc2o1 409344853 JSNTVCARZHGKQL-UHFFFAOYSA-N 474.973 6.415 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409364099 VSMGAGDAPLJEMX-XMMPIXPASA-N 491.661 5.247 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1OCc1ccccc1F 409403387 LLLWNHRZTFEXMU-UHFFFAOYSA-N 483.930 6.317 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCCC)CC[C@]4(C)[C@@H]3CC[C@]12C 504267975 HJPRFXLYHWGFAI-LBYGPDDJSA-N 470.782 9.418 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c2ccccc12 1531333372 IWCFAKYPNHIPTH-NXYZXBHKSA-N 464.363 5.717 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C(C)C)O[C@H]1c1ccc(OC)cc1OCC(=O)O 2037879392 TZEXMEPIPAZZSH-RLBRRGQKSA-N 458.982 6.274 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc(OC)c1OC 2174449 BRDDNTBIPMQMBB-BRHJTBNZSA-N 474.582 5.559 30 40 JKEB O=C(O)CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCCC2)N1c1cccc(C(=O)O)c1 2182030 INKNBORUNIPXHX-NJNXFGOHSA-N 471.966 5.465 30 40 JKEB C=C(C)Cn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2253318 NIXNNZKNBBNJMG-UHFFFAOYSA-N 463.046 6.800 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccccc3Cl)ccc2C1=O 2419187 ZLUJVOOAHOSNJI-MYKKPKGFSA-N 452.890 5.561 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 2446658 NOMMDAQBVYBSMP-UHFFFAOYSA-N 475.445 6.466 30 40 JKEB N#Cc1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n(Cc2ccccc2)c2nc3ccccc3nc12 3194440 OFJFAJHQAVKRSQ-UHFFFAOYSA-N 482.887 5.318 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2ccc(Cl)cc2)oc(-c2ccccc2)c1-c1ccccc1 3268404 HLIGERDPOQBNKL-UHFFFAOYSA-N 456.885 5.934 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C)c3C)c2C#N)cc1 6245946 YDUHZKMLELLPQR-UHFFFAOYSA-N 493.632 6.952 30 40 JKEB CSc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1 8437700 KACNTHJFCWAOSF-VWLOTQADSA-N 495.648 6.104 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 8441506 GYAHSVUCCLNNNF-JOCHJYFZSA-N 496.788 5.924 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 8914064 UNJGSMILMNEHHS-QFIPXVFZSA-N 492.959 6.434 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1 8934617 NRGQJWZEJLLHJS-UHFFFAOYSA-N 451.551 6.027 30 40 JKEB COc1cc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)ccc1OC(F)F 8972147 MYEFLXATSHGESM-GOSISDBHSA-N 495.522 5.665 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2cccc(F)c2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 9601118 FFWIOOICOWUXMC-QTEAAIINSA-N 467.953 5.640 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1 9968661 BLBIGJUEVKSAJW-NIYFSFCBSA-N 459.387 6.737 30 40 JKEB COc1cc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)ccc1OCc1ccccc1 11690606 DOVQQILHVLSGKT-WVOIHLJESA-N 487.625 5.562 30 40 JKEB C=C(C)C/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C(\C)c1ccc(C2CCCCC2)cc1 12311843 YNSCYVDLNZAIFE-FCOFRWNASA-N 457.687 7.630 30 40 JKEB CCOc1cc(/C=C(/C(=O)c2ccc(Br)cc2)c2nc3ccccc3[nH]2)ccc1O 12564257 RYDFNHCJMBCEIM-AQTBWJFISA-N 463.331 5.853 30 40 JKEB Cc1cc(C)cc(-c2cc(/C=C/c3ccc(OC(F)F)cc3)c(C#N)c3nc4ccccc4n23)c1 12566401 HYQXMKBVPNVJTH-JXMROGBWSA-N 465.503 7.415 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3ccc(F)cc3)sc3c2CCCC3)cc1 12628994 LETHXIPEWCBXHA-JFLMPSFJSA-N 450.535 5.946 30 40 JKEB CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 13915312 XVQXPOHSSVERBZ-FQEVSTJZSA-N 499.847 6.006 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 16944327 IRENLNCWNBVNGB-QFIPXVFZSA-N 474.538 5.606 30 40 JKEB CN1[C@H]2CC[C@@H]1/C(=C/c1cc(Br)cs1)C(=O)/C2=C\c1cc(Br)cs1 17193603 DQJTXZQPORNXPI-CGBHMKQHSA-N 485.266 5.847 30 40 JKEB O=C(NC(Nc1ncc(Cl)cc1Cl)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 19944297 WSZLPEZYBFVLKE-UHFFFAOYSA-N 450.141 5.190 30 40 JKEB CCOc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 25075947 MSLFHIPYNMQIMS-NDEPHWFRSA-N 499.651 7.478 30 40 JKEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/N(/C=C/c3ccc(Cl)cc3)C(C)(C)C)NC2=O)c(C)c1 30750521 WGMDMPXUENDGLZ-JNCYCUAHSA-N 485.053 5.559 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1OC 33397157 TZZYVWFXMIOJMV-XMMPIXPASA-N 495.934 5.317 30 40 JKEB C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F 33957392 MZASFPZPUCODOP-WQVCSAPWSA-N 462.462 6.419 30 40 JKEB O=C1/C(=C\c2ccc(OC(F)F)cc2)CN(Cc2ccccc2)C/C1=C/c1ccc(OC(F)F)cc1 34896135 BLILRASPJADENY-VMTNTFKOSA-N 497.488 6.441 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1Cl 35164489 JHIWUMXUJPJMBC-AREMUKBSSA-N 497.079 6.519 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)SC1=S 59502378 OYXSJSRSVHIKHF-YBFXNURJSA-N 487.515 5.081 30 40 JKEB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(C(F)(F)F)ccc3SCCC#N)n2)cc1 65453184 PLVBJHZCXICUIQ-UHFFFAOYSA-N 491.564 5.789 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 70670023 LNXYVRKONSXUKZ-MMXJFWRNSA-N 498.701 6.407 30 40 JKEB biogenic C=CCn1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c2ccccc21 96803918 ABKPXTOOPWTCOB-RTJRSLRCSA-N 493.588 6.330 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc([C@@H](C)CC)cc2)c2nc3ccccc3nc12 97952677 AFYADUMJNOVIKH-IBGZPJMESA-N 458.606 6.797 30 40 JKEB C=CCn1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 100060925 KUDGWMUAVKEMRC-YKQZZPSBSA-N 453.611 6.448 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1cccc2ccccc12 100394362 VACJDBAQCNQUHU-OKPNVDCHSA-N 484.408 6.293 30 40 JKEB CCCCCCCCCCCCCCCCSC(=S)N(CCC(=O)OC)CCC(=O)OC 100928548 LMKUVLRNPWEQFJ-UHFFFAOYSA-N 489.788 6.914 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2ccc(F)cc2)no1 102484644 IVLKCAPFMKFNGH-YDJIHCHBSA-N 499.336 5.500 30 40 JKEB O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102891910 VUZSENBFSQZRHC-NHFXJNLRSA-N 468.292 5.318 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 102929476 KMOBNJWKWPWJDE-MOBKVPTQSA-N 474.513 5.379 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@](O)(C1)C[C@H]1O[C@@]13[C@@H]1CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)C[C@@H]1O[C@]132 123268437 RNDSCFXAHGRQTL-XGLZASDOSA-N 488.709 5.663 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)[C@H](C=O)[C@@]34C)[C@@H]12 253500950 SLWJVQQNDGLXTK-QQMSMKPASA-N 470.694 6.124 30 40 JKEB endogenous,in-man O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1 408724293 JSLVBCSVXSFQRD-FYJGNVAPSA-N 455.366 6.464 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-] 408915204 XFQMJZFOQPSWTQ-HUOZHCEOSA-N 459.527 6.029 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1ccc(C)cc1 408915744 ZSUXVSPVKYJPHL-RDQBEEHUSA-N 475.570 6.874 30 40 JKEB COCCCN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccccc1 409017276 FOUYGVFTCNSWCO-LXDPFISSSA-N 496.430 5.880 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O 409144968 HISCKSOTMWYMTO-GRSHGNNSSA-N 499.386 5.483 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Cl 409203056 UVYNAIWICAJCLL-CBYHCJJPSA-N 459.395 5.024 30 40 JKEB Cc1ccc(C)c(NC(=O)COc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)c1 409251499 PEDGZUQUZVTKSL-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)CC 409298738 XKZITOZVBAOYDF-HNNXBMFYSA-N 472.383 5.180 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409321818 UXOKZONXPIZORF-UHFFFAOYSA-N 494.364 6.488 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 409358374 FHLOTGNLECFIGQ-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(Cl)cc2)o1 1531285250 KBGONXCSBPCRMF-JUCPORTRSA-N 484.781 6.468 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1OC(F)F 1265006 DPVDGVKRJIHQFT-VUFATCQFSA-N 467.497 5.453 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1 1414696 DKECUFNGXQKCOB-RUZDIDTESA-N 454.501 5.436 30 40 JKEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 1440989 XMCPCMQLEFSJHV-AQTDBHCXSA-N 483.590 5.446 30 40 JKEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1 2643460 AQCCFIDHQWVVTI-NDEPHWFRSA-N 498.608 5.325 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)ccc1Br 3113727 NEYDVJZJVBCUQG-YSURURNPSA-N 491.128 7.223 30 40 JKEB Cc1cc(-c2cc(/N=C/N(C)C)n(-c3ccccc3)n2)c(C)n1-c1cccc(C(F)(F)F)c1 3197542 PABTURCTXIQMRK-MUFRIFMGSA-N 451.496 6.187 30 40 JKEB COc1ccc2ccccc2c1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 8695505 VRIPFECEWFCPCS-MTDXEUNCSA-N 461.529 5.967 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9244254 MJKREVRXYIFGTH-RUZDIDTESA-N 484.508 5.326 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(F)cc4)c3C)C2=O)c2cc(OC)ccc21 9422824 QPHGUKFIESMSRX-LGJNPRDNSA-N 457.501 6.313 30 40 JKEB CCc1cccc(CC)c1N/C(S)=C(/C(=O)c1ccc(Br)cc1)[n+]1ccccc1 9630593 NQJYCBNSSIUXFU-UHFFFAOYSA-O 468.440 5.912 30 40 JKEB CCCCc1ccc(N/C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1 12354876 VSFBQQVKGPXBJP-UHFFFAOYSA-N 451.596 5.013 30 40 JKEB C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1OC(F)F 12659920 OUNFKGWBVFBHJO-ZNLRHDTNSA-N 455.286 5.653 30 40 JKEB Cc1nn(-c2ccccc2)c(Sc2nc3ccccc3s2)c1/C=N/Nc1nc2ccccc2s1 13303409 NMPCJCHBJFULTP-CVKSISIWSA-N 498.662 6.997 30 40 JKEB Cc1cccc(Nc2nc3nonc3nc2N/N=C\c2ccc(-c3ccccc3Cl)o2)c1C 16362153 UNFXYVMUWVFFAP-ROTLSHHCSA-N 459.897 5.733 30 40 JKEB CC(=O)Nc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2C)cc1 16362649 VUAIQDGLUXBDDW-VMCVTNGESA-N 458.561 7.292 30 40 JKEB Fc1c(F)c(F)c(N/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)c(F)c1F 16449057 DQDZSBVEPVAOCY-YLKCYHHESA-N 461.217 6.714 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(OC)c1OC 18178492 DORCDUVWQJTDCK-YSMPRRRNSA-N 456.608 5.466 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC 18200017 QFBSGLBMYKGSRS-XDBZFTIUSA-N 499.563 5.708 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@@H]2c1cccs1 20503225 YWDITTAGIJBNIV-AREMUKBSSA-N 457.599 6.003 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1 59418359 VDGXKUZAVWUTQE-RDRPBHBLSA-N 483.551 5.380 30 40 JKEB CCOc1cc(/C=C2/COc3ccccc3C2=O)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 96767418 COOMUVNUPLILFE-NVMNQCDNSA-N 489.480 5.098 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)N2CC)cc1 100259535 CWPDXKHJRLYJIK-AGGBOBLOSA-N 490.585 6.025 30 40 JKEB Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])c1 101128170 JOWLWJGOBCBCAR-AGHKFTSRSA-N 460.515 5.068 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 102735149 FSHBSARVZIPSHB-SOIUSXPSSA-N 459.929 5.285 30 40 JKEB COc1ccc(-n2cccc2/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 107576658 SOGPJEBUIGBAMY-NKDOTSDESA-N 463.647 6.424 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1 119203199 CLDBIVHADHSZEF-GIXZGVFLSA-N 458.727 7.417 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 138735361 SLJTWDNVZKIDAU-PECCMSICSA-N 454.695 7.298 30 40 JKEB COCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)S/C1=N/c1ccccc1 223522749 AVDKOUMAOZDWSF-BIAJQWQKSA-N 482.049 6.222 30 40 JKEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1 226341078 ORAMTWIJDIEMFS-VMPITWQZSA-N 484.571 5.634 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccc(F)cc1 408591107 IOKTZDWMGOCXHV-BRJLIKDPSA-N 489.297 5.635 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 408594172 GPQUWGMXNOWQRI-FJEPWZHXSA-N 481.379 6.732 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)nc1 408750813 RZPHCKWBVULAEE-OPVMPGTRSA-N 451.697 5.975 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])c(Cl)cc4Cl)o3)S2)cc1 408766415 QGCXJQNCEKJKLH-UKWGHVSLSA-N 488.352 6.616 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1c(OCc2ccccc2)ccc2ccccc12 408862293 IMNMMARRTGTCOR-XYGWBWBKSA-N 454.526 6.450 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(N)=O 408884139 STTBHICLHAPHBD-BRRZDWMNSA-N 493.629 5.132 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c4ccccc4cc4ccccc34)C(=O)N2CC(C)C)cc1 408912549 NSJPZJOOVUCEGQ-KWUUABPOSA-N 450.607 7.561 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OCC)c2)C(=O)N1CC 408930195 TYPJPGCRQFCDPU-NEQGSXNKSA-N 495.044 6.783 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCc1ccc(F)cc1 408931955 SKALAVOPBGVXQK-LQKURTRISA-N 499.380 5.763 30 40 JKEB CCCCCCCOc1ccccc1/C=N/Nc1nc(-c2ccc(C)c(C)c2)c(-c2ccccc2)s1 408976311 QMOWRTSJSRBVCD-WEMUVCOSSA-N 497.708 8.889 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 408987904 PKFKVMOJKBBHED-ZCTHSVRISA-N 479.580 7.641 30 40 JKEB O=C1/C(=C\c2c(-c3ccccc3)[nH]c3ccccc23)S/C(=N/c2ccccc2)N1C1CCCCC1 409000606 UDWOTBMTZNIWMW-QIQPKBFVSA-N 477.633 7.772 30 40 JKEB 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7.032 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1cccc2ccccc12 408930205 UBKXIWBAVXQLRP-YWIDBZNQSA-N 466.990 6.003 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408937005 LZHCPTQJFGUIBX-BREWHQDZSA-N 483.011 7.328 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3cc(C(=O)O)ccc3C)N(C)C2=O)cc1Cl 409019157 IIRPFRFAKUMVPN-CPXSWGHJSA-N 458.967 5.758 30 40 JKEB Cc1ccc2c(c1)c(/C=C1/C(=O)N(c3ccccc3)N=C1C(F)(F)C(F)(F)C(F)(F)F)c(C)n2C 409050390 VGNPGRLMVGVQLX-LDADJPATSA-N 497.414 6.414 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c(C)c1 409093242 YIVHWIIFNDPWBK-MGMNCFQJSA-N 460.643 7.219 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409101468 XUUAMAGXLFFORF-KGENOOAVSA-N 455.963 5.878 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(C)C)c3ccccc23)C1=O 409130835 NQJSDESJTIHGQV-IWIPYMOSSA-N 490.625 6.240 30 40 JKEB Cc1ccc(/N=C/c2ccc(Sc3n[nH]c(-c4ccc(Cl)cc4Cl)n3)c([N+](=O)[O-])c2)cc1 409189750 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KVDKEHQODXPPMY-PTRUDAKASA-N 479.580 5.123 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1F 1531244922 CESVJYXFVXFMKZ-JVWAILMASA-N 485.401 5.513 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12 1531385208 RQNNNXJMKZZTFD-QXUDOOCXSA-N 499.545 6.817 30 40 JKEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1OC 1080719 CKDOQWZCMDIKHG-DEOSSOPVSA-N 470.485 5.134 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 3066499 QOXPMAWAJYRIRY-YSURURNPSA-N 462.130 7.020 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1O 3169572 SSASBZKLTBECQY-AUEPDCJTSA-N 472.682 6.275 30 40 JKEB COc1ccc(OC)c(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c1 8398091 RVLYSVAMKLXNNU-OLFWJLLRSA-N 483.553 5.046 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 8441573 QMCOEIRILVZNDN-VWLOTQADSA-N 489.524 5.008 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 8782023 NNNJJLNQQUWACO-CAPDKJRQSA-N 499.748 6.376 30 40 JKEB CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC 8860522 RZNRKXGAJMGLIM-VWLOTQADSA-O 496.690 6.339 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 8894449 DZRMXNVBJZATIV-DEOSSOPVSA-N 484.577 5.959 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1Cl 9009002 QXOMKSBGMZGDKU-QFIPXVFZSA-N 483.351 5.566 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 9375176 HYRYAQSKXRJVNX-VWLOTQADSA-N 481.589 5.043 30 40 JKEB CCCC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 9380327 UERXLIRAJGJPEI-DAMKXSJNSA-N 488.451 5.790 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9403642 BZUYHUGHMSEXLR-VWLOTQADSA-N 490.556 5.734 30 40 JKEB Cc1ccc(C(C)C)cc1CN1C(=O)[C@](O)(CC(=O)/C=C/C=C\c2ccccc2)c2ccccc21 9614541 IZTXELMBCWSNIT-KNVHOVIKSA-N 465.593 6.082 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(C(C)(C)C)cc1 10022406 XMPKQVBKMVQZEW-GOSISDBHSA-N 451.640 5.252 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CS(=O)(=O)c1ccccc1 10076270 RLVRCXAULOICFV-FQEVSTJZSA-N 473.381 5.370 30 40 JKEB CCOc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C 12275737 XWRSMICYKUEQFP-NCELDCMTSA-N 484.379 5.162 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 12349235 AXPLSTWCYNFTLE-AVRWGWEMSA-N 472.013 6.854 30 40 JKEB CCOc1cc(/C=C/C(=O)c2cccc(Cl)c2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 12551681 BWFCVCCJZVKYHU-SOFGYWHQSA-N 495.915 5.989 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133825 IBJLIXZLKUCNTD-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB N#CCCn1cc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c2ccccc21 14673281 BBBYDSWHDCAKNL-VQHVLOKHSA-N 464.356 5.758 30 40 JKEB O=C(/C=C/c1cccc2cccnc12)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 15634840 BMWNJAOSWVHBHR-SDNWHVSQSA-N 481.349 6.402 30 40 JKEB O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1ccc(Br)cc1 15912848 NAULUXWQBCUJOE-GZTJUZNOSA-N 499.404 7.503 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CCCCC3)c(OC)c1OC 15946513 KVNGNWCOBXDHHO-RWPZCVJISA-N 499.032 6.699 30 40 JKEB N#C[C@@H](C(=O)CCC(=O)[C@@H](C#N)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl 17176528 BMHOWYBMWBNCMS-TXEJJXNPSA-N 454.140 6.133 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1cccc(Oc2ccccc2)c1 18195216 WRFNZIWXCQOPMT-VWLOTQADSA-N 477.564 6.571 30 40 JKEB COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19848682 FLMUQYVKSWQFCH-XMMPIXPASA-N 496.003 5.444 30 40 JKEB CN(C(=O)c1c(F)cccc1Cl)[C@@]1(c2ccccc2Cl)CCC/C(=C\c2cccs2)C1=O 21539612 ZUEXUUCCGBCUSC-KVACCUTFSA-N 488.411 6.998 30 40 JKEB COc1ccc(OC)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)c1 21722305 WQGFUDFXRGUIJS-RUZDIDTESA-N 459.502 5.509 30 40 JKEB CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3ccccc3Cl)N3CCOCC3)o2)CC1 27794205 QBIWSMRYJKHPFD-IMQCZEGASA-N 471.045 6.149 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc(Cl)c2)N2c3ccccc3C=C[C@@H]21 34144933 AHTVCUCCYWJVPQ-UBFVSLLYSA-N 451.913 5.347 30 40 JKEB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1Sc1ccc(C#N)cn1 40050782 AMZQMTVTVLARGS-UHFFFAOYSA-N 491.576 5.940 30 40 JKEB CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F 40158362 JIYDSVRRPAEKEJ-UHFFFAOYSA-N 494.514 5.140 30 40 JKEB Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1 48513666 UQGMIKNUZKGOEQ-INIZCTEOSA-N 466.632 5.860 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccc4C)c3C)C(=O)N2CC)cc1 100259623 QDHRHDNSEAZMEY-RIOWCJPESA-N 459.615 6.425 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccccc1-c1ccccc1 100499329 ZGYIKAKBFKIZLV-BZUZNSEFSA-N 499.661 6.912 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(Cl)c(Cl)c1 100499510 NBAFUGPIOUWLPB-VORAFHTJSA-N 478.426 6.162 30 40 JKEB Cc1nn(-c2ncc(-c3ccccc3)s2)c(O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N 100553768 HQPLYJAGWCGFDV-NRFANRHFSA-N 490.386 5.568 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100741150 GDIYHZZQTFJOHE-JWQCQUIFSA-N 464.687 6.791 30 40 JKEB biogenic CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1OCC 106897464 WEIUBZQILONRIZ-TYYMKKSVSA-N 479.664 5.889 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)cc1 110708508 WQJGFTFHDFUJFZ-JCMHNJIXSA-N 485.627 6.236 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccncc4)n[nH]3)c2C#N)C1 408580794 DZAXHYPXQAFEFH-HNNXBMFYSA-N 466.636 5.072 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408621832 PFJWBQVKWFHDOB-UHFFFAOYSA-N 491.396 5.392 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc4c(c3)CC(C)(C)O4)C(=O)N2c2ccc(C)cc2)cc1 408710860 QFUWYABQSVGJMM-KBYIAWMASA-N 454.595 6.826 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1c(C)n(Cc2ccccc2)c2ccccc12 408799396 ZDARTDAEJNZFPB-HHHXNRCGSA-N 474.560 5.739 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)S1 408844007 GLAZMLXZVVJUCG-VEILYXNESA-N 493.632 6.970 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1OCC 408934510 BCRDUNPSRBXWOM-VCFQAFBRSA-N 473.016 7.715 30 40 JKEB Fc1ccccc1Cn1c(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc2ccccc21 408939373 RYUHWKFGQMITOX-KNLXXEIVSA-N 497.617 8.406 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccc(Br)cc2/C=N/Nc2ccc(C(F)(F)F)cn2)c1 409103721 FGRAMXOEDVWCLS-NSKAYECMSA-N 495.255 5.796 30 40 JKEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1 409120583 QXPCDOLGSQNYFF-UHFFFAOYSA-N 453.560 5.202 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(OC)c1OCc1ccccc1 409146883 UHCDDISBTUGXJH-KOEQRZSOSA-N 477.626 6.619 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1 409219875 WAOZQVHWMBMQAQ-KVSWJAHQSA-N 499.272 7.862 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(OC(C)C)c(OC)c2)S/C1=N/c1ccc(F)cc1 409221408 PWWFBDDYOMLRST-SGFRRPFJSA-N 493.398 6.008 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OC 409296276 QFQDHVMKPCFXOL-UHFFFAOYSA-N 499.954 6.091 30 40 JKEB COc1cc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(C)=O)ccc1OCc1ccccc1 409331134 FCEAHLVPXTYKKN-SANMLTNESA-N 458.583 5.573 30 40 JKEB C[C@@H](C1=C(c2c(N)ccc3ccccc23)CC(C)(C)CC1=O)c1ccc(-c2ccc(Cl)cc2)o1 409333179 IEFWLTMGNXLWJE-GOSISDBHSA-N 470.012 8.282 30 40 JKEB Cc1c(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409337735 ZMPYEPAPRRTQKZ-ILEYUIQDSA-N 464.015 6.526 30 40 JKEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 409364264 WWEFAECOKGOXSQ-UHFFFAOYSA-N 483.391 5.048 30 40 JKEB CC(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083806297 FITLLGMDTKBSMJ-UHFFFAOYSA-N 474.179 6.124 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)(C)C 1531384717 LYIXCLKLAHJJDU-OGLMXYFKSA-N 457.530 5.140 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 2063677 YZXIUMSZNILEHS-HHHXNRCGSA-N 473.613 6.213 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc34)c2C#N)C1 2086377 GMRDMIYBSRNVTE-AWEZNQCLSA-N 492.431 7.519 30 40 JKEB CCCOc1ccccc1/N=C(/NC(=O)c1sc2ccccc2c1Cl)Nc1nc(C)cc(C)n1 2279691 YEMPJKBRFLVQMH-UHFFFAOYSA-N 494.020 6.280 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(C3CCCCC3)C1=O)S2 4065425 BFNFGNBFFSXKMK-SLJQUXCSSA-N 465.644 6.310 30 40 JKEB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2/N=C/c1cc(Br)ccc1O 8789143 HRXCHYCHNSDAKH-COUYQLIHSA-N 458.484 7.375 30 40 JKEB biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1c(C)nn(-c2ccccc2)c1Cl 8846720 MIOHDORLIAOWSR-ODMCQALKSA-N 476.964 5.065 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(OC)c3OC)sc2c1 8996871 LJOALBWPUWLQIN-OAQYLSRUSA-N 490.537 5.252 30 40 JKEB C=CCn1c(S[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccc(Cl)cc1 9645214 YUEAGSRLWJQJTA-CYBMUJFWSA-N 468.926 5.596 30 40 JKEB C=C(C)CN(CC)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1 12016253 XXAYNYCGRHMHGN-UHFFFAOYSA-N 465.406 5.410 30 40 JKEB C=C(C)C[C@@H](c1ccco1)N(C(=S)Nc1ccc(C(=O)OC)cc1)c1ccc(OC)cc1 12325056 IUBAMPKDHIRRGZ-QFIPXVFZSA-N 450.560 5.986 30 40 JKEB Clc1ccc(CO/N=C2\CCCc3c2cc(-c2ccc(Cl)cc2)n3-c2ccccc2)cc1 12338652 RCKRJCZXYOBAFK-QCWLDUFUSA-N 461.392 7.708 30 40 JKEB CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)[C@H](C(=O)OC)[C@@H](C)C4)ccc21 12463374 YBTJRSSOHJZJLW-WDXFSKPBSA-N 479.580 6.045 30 40 JKEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccc(F)cc2)cc1 12628468 LPFMMAVBNQLAOC-YRUIYKTESA-N 497.979 5.648 30 40 JKEB CCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N/c1ccc2ncccc2c1 13475691 MTANMPVMEFMGDM-AHAFFOCRSA-N 493.057 6.829 30 40 JKEB O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1Cl 13756471 JVALMTKXUIOSFS-UHFFFAOYSA-N 483.598 6.449 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)c1cccc(Br)c1 13880282 RSGJRNWCOAMGQZ-YDZHTSKRSA-N 452.333 5.724 30 40 JKEB N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCCC2 14274785 PHEZFSHLPIONSW-UHFFFAOYSA-N 476.410 6.192 30 40 JKEB C=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 15304071 UOCGRNAWSJYYRM-QPLCGJKRSA-N 472.574 5.528 30 40 JKEB Cc1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2/N=C2/CCC[C@H](C)C2)cc1 15913453 BZMVHKPTQNFNND-LYXMVMAGSA-N 451.639 7.839 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1OC 15945596 XTQUXPCQVWEAGI-HRJIBFCWSA-N 476.642 6.919 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@@H]2c1ccc([N+](=O)[O-])cc1 17242574 NMWHMRCSERQEAR-OAQYLSRUSA-N 461.547 5.137 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)SC1=S 20160849 FVNGLZOFTNRSAE-WOJGMQOQSA-N 464.381 5.554 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(C(C)(C)C)cc3)n2)cc1 27019096 BICSFJMEALDYMI-PCLIKHOPSA-N 470.664 5.584 30 40 JKEB C[C@H]1CN(Cc2csc(/N=C(\O)C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)n2)C[C@@H](C)O1 30570906 RNLREESFRKAKSF-YDIMBITNSA-N 475.618 5.348 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc4ccccc4c3)o2)oc1N1CCN(Cc2ccccc2)CC1 33027180 TVAFPADRTJQTQE-UHFFFAOYSA-N 490.563 5.861 30 40 JKEB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 57335636 KWCCGYVANMSMRR-CQSZACIVSA-N 475.452 6.329 30 40 JKEB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 59530789 ICPRQQUEIRVAEQ-UHFFFAOYSA-N 471.323 5.100 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)C(=O)N2C)cc1 100233623 UUMVOQDONJHPSW-JEJOEQLISA-N 451.595 6.540 30 40 JKEB O=C1/C(=N/Nc2cc(Cl)ccc2Cl)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 100512205 RBACYQCBRDGQEJ-QUPMIFSKSA-N 492.391 6.336 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Br)cc(C)c4O)cc3)nc2c1 100953495 QSKGIYXYULYGAZ-JIAMHWFNSA-N 463.375 7.535 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccc(F)cc3)C1=O)S2 102145010 XVZDDEFZQDOAGY-SMTACHQSSA-N 477.586 5.882 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)C)cc2)s1 102369327 JOIIEIPQHWEIIO-HOGKFDNTSA-N 477.586 5.383 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3)cc2)c1 102708691 XLNSPMXXCLIZQW-TXTDGAROSA-N 490.559 5.591 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102735082 WPQPFNIZWSKDNN-ZLYDLHQSSA-N 481.592 5.929 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 102856697 COQMXGVIRIPUEO-JBCNATCCSA-N 494.931 5.724 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@H](O)c1ccc2c(c1)Sc1ccccc1O2 104129942 WYDYLHJRNGFGRS-SANMLTNESA-N 483.762 9.000 30 40 JKEB CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccc(SC(F)F)cc1 105758097 AJADUWGGIVAOHK-WRQPMBBJSA-N 491.585 5.574 30 40 JKEB Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1O 109502992 GUYGINPVKPBGKF-AUEPDCJTSA-N 468.263 5.636 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc1OCC 214170746 XRZFJFUVYHWZHT-CPNJWEJPSA-N 474.376 5.649 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@H]4C)cc2)cc1 260562969 DJYKWVPSYNEUHZ-ZTCXCAHESA-N 456.630 8.047 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OCC)cc1 408594081 FGGVHPWAPSZMRX-UHFFFAOYSA-N 474.586 5.326 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc1OCc1ccccc1 408750032 WNADNQFZLZGBKS-WSDLNYQXSA-N 485.392 6.473 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C/c1cccc(Oc2ccccc2)c1 408751771 BKBXYNGECIPDJA-XSFVSMFZSA-N 451.345 6.133 30 40 JKEB COc1ccccc1/N=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1 408814107 QBFFJCNSGMJYIU-OGLMXYFKSA-N 495.000 6.083 30 40 JKEB C=CCn1c(C)c(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c2ccccc21 408820539 YKLFFCFRRKUREC-NENZRGSBSA-N 470.662 7.190 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 408864085 SQBMOHQJOBXXFS-BKUYFWCQSA-N 483.362 6.059 30 40 JKEB Clc1cccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)c1 408941195 OWJPGLVISHBJRK-LDCJCKRGSA-N 491.034 8.496 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1Cl 408942987 RLAMIGSJQKKQPK-BARGHJKMSA-N 452.985 7.238 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1cccc(F)c1 408959997 BPMZSVIFQOSGAT-LPYMAVHISA-N 482.964 6.267 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409014728 IRXHKGRIUWHASO-FYJGNVAPSA-N 468.531 5.356 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Cl)cc(Br)c3O)c2C#N)C1 409077436 DUOMVMVITYBDOM-ZCUUTASWSA-N 451.817 6.643 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc21 409137989 YBIBVACVESYIBS-AFUMVMLFSA-N 455.583 6.178 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccccc1Cl 409138786 HYDIUKGWKBFKKQ-UDWIEESQSA-N 487.961 5.167 30 40 JKEB CC(C)Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409171374 AABBIYCFWSLEAG-VXLYETTFSA-N 457.349 5.344 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C1=O 409175505 ZPYHQQIJCZGGOW-YDZHTSKRSA-N 471.494 5.282 30 40 JKEB COC(=O)COc1ccc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Br 409203465 XFUXQDIMJQMRPL-AQDQEMTMSA-N 489.435 5.836 30 40 JKEB CCOC(=O)c1cc(-c2ccc(/C=C3\SC(=Nc4ccc(OC)cc4)NC3=O)o2)ccc1Cl 409208718 CRKWJESDRIIKKB-BKUYFWCQSA-N 482.945 5.677 30 40 JKEB CN(C)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(O)c1 409278113 CYGONZIBFDJEET-UHFFFAOYSA-N 458.905 5.117 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(O)c(Cl)c1 409285850 XTLKPTPESHHNAR-UHFFFAOYSA-N 494.732 5.813 30 40 JKEB COC(=O)[C@H](C)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409302201 DMWPRKMFWDAHJP-SFHVURJKSA-N 456.546 5.015 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc2ccccc2c1 409306454 QDQUEQIUVFMIFG-UHFFFAOYSA-N 499.412 6.283 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C 409314749 TUMURTZONSYZRO-MRXNPFEDSA-N 470.411 5.980 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(Cl)ccc2C)o1 409324478 SYKSOMAEOWGIHB-CQSZACIVSA-N 498.808 6.777 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409351481 TWOSEQPXACPNRR-MRXNPFEDSA-N 499.434 5.001 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 409361011 ONKVKLWFOPIFIT-UHFFFAOYSA-N 490.010 5.190 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N\c3ccc(I)c(C)c3)c3ccccc32)o1 409394031 UPRIOYNHKWKBER-ROTLSHHCSA-N 498.320 5.733 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccc1O 409410986 BWDUZOBINMODJE-UHFFFAOYSA-N 458.543 5.360 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCC)cc1OC 1434772 XBTUAUILQNNEMP-WRGVRERRSA-N 484.596 6.472 30 40 JKEB Cc1ccccc1[C@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1/C=N/CCc1c[nH]c2ccccc12 1883241 UYCLULDSKHJOAF-HITNULBUSA-N 494.638 8.356 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1OC 2315305 PESJXIOZBZAPGM-LJAQVGFWSA-N 490.559 6.041 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 2771963 VZGKBQQFJPWPDV-AFMDSPMNSA-N 496.003 5.672 30 40 JKEB O=C1CCCC2=C1[C@H](c1cc(-c3ccccc3)c(O)c(-c3ccccc3)c1)Nc1ccc3ccccc3c12 3633843 OWENRACXZWBRER-UMSFTDKQSA-N 493.606 8.553 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 6090076 FYTQCMHXWQMWPR-AFMDSPMNSA-N 469.541 5.074 30 40 JKEB CC(C)(C)C1=CC(=C(c2ccccc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O 8385359 UXOZFUSBAGHPQF-UHFFFAOYSA-N 498.751 9.317 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)cc3)S2)cc1 8820784 YGFFXKGEPXZYMY-HAHDFKILSA-N 464.974 6.209 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 8821233 PQHCEVWGBFTHKN-CXUHLZMHSA-N 484.191 7.452 30 40 JKEB CCOc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 8916037 UCJXQUJGYUVCKA-NCELDCMTSA-N 484.379 5.162 30 40 JKEB CC(C)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 9236590 PHOALLILUYTABD-KEBDBYFISA-N 471.376 5.592 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 9271182 IRZYSVLEULPMPZ-NRFANRHFSA-N 478.476 5.366 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1CC 9323994 BOAQOLSVASRRHG-TZZOAETRSA-N 465.453 5.718 30 40 JKEB CC(C)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 9334937 JKGGCHDSQXCXHZ-QHVJXOQLSA-N 463.625 6.134 30 40 JKEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2Cc2ccco2)cc1 9372970 RMXDNASGFASTAY-TYGLDRHGSA-N 483.977 5.411 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424094 QDESVDZVXYRWMP-MHZLTWQESA-N 499.563 5.068 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 9462686 WMVQWPAEMHDRRN-DEOSSOPVSA-N 460.530 5.678 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9470754 MPMAMRFNAMFMBX-QFIPXVFZSA-N 450.466 5.084 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(NC2=NCCCS2)cc1 9630989 LXTMZKMCKVJGCG-SDNWHVSQSA-N 470.623 6.402 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1 9846411 WAZNIIHWPHYARI-DCBAJMHUSA-N 497.979 5.648 30 40 JKEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1 9850275 NLEBDSHKXQXVLZ-XOFWUJAUSA-N 497.979 5.648 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccccc1)[C@H]2c1ccc(F)cc1 15826238 XYCJVQMEGKRVHY-SANMLTNESA-N 455.533 6.674 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)S2)c1 16268922 XVGGJJFMJXSLGM-UCQKPKSFSA-N 493.426 6.537 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 16732486 QJMTVRATVOHMDH-NOZRDPDXSA-N 475.585 5.306 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1 17862598 AXDYVRHGFWENCJ-OAQYLSRUSA-N 466.306 5.367 30 40 JKEB C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1ccc(N(C)C)cc1 20215747 VBTSLJUCKBSTFJ-UHFFFAOYSA-N 468.051 6.266 30 40 JKEB COc1c(Cl)cc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 83322449 BCEOBBHLQMEYBU-LJLXHGTCSA-N 481.755 5.043 30 40 JKEB CCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1 97962831 WYFMXQJUMVEUJY-JEIPZWNWSA-N 493.736 10.474 30 40 JKEB CN1/C(=C2/S/C(=N/CCc3ccccc3)N(CCc3ccccc3)C2=O)Sc2ccccc21 100267123 NCRLGDDHROYVLB-CPSJEZDLSA-N 471.651 5.814 30 40 JKEB C[C@H](NC(=S)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1)[C@H]1C[C@H]2CC[C@H]1C2 102132992 TVOZFBDEHPHIFI-JUFZMCDQSA-N 474.511 6.680 30 40 JKEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429281 DXDQAYKMOHVWGV-RUZDIDTESA-N 467.396 5.608 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2Cl)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O 334157794 QMTRFLIXQJTXKF-UHFFFAOYSA-N 471.413 5.740 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=Nc4ccccc4C)NC3=O)c3ccccc32)c1 408540703 AZNKYCCIHXRYHN-MYYYXRDXSA-N 481.577 5.676 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)S2)c(C)c1 408779361 VKJWNXMPMAJZNU-UCQKPKSFSA-N 458.539 5.472 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 408809457 OAIYINDLVRWZLV-RIYZIHGNSA-N 495.746 5.277 30 40 JKEB COc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCc1ccccc1C#N 408811541 LNPZVWVKXVBYMI-UHFFFAOYSA-N 490.992 5.871 30 40 JKEB O=C(NCc1ccc(/C=N/c2cccc(Cl)c2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408874592 CFPXLLBVHSUVCI-YSURURNPSA-N 450.709 5.245 30 40 JKEB CCN1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)S/C1=N\c1c(C)cccc1C 408913801 UELLPXHMNAODCK-GXQADQIFSA-N 492.644 7.660 30 40 JKEB CC(C)Oc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408916078 UNCVMEKSBDDEDG-DICXZTSXSA-N 453.007 7.070 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)SC1=Nc1ccc(Cl)cc1 408960551 GUDFCJAKSQBXJR-AFKZWVQSSA-N 466.946 6.231 30 40 JKEB COc1cccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1OCC(=O)Nc1ccc(F)cc1 408968157 ZSXOZEHHOWOVRK-HYARGMPZSA-N 491.544 5.052 30 40 JKEB CCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1OCC 408982749 FDCNUWSQQTVIPL-MWAVMZGNSA-N 485.653 7.891 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccc(C)cc3)nn2-c2ccccc2)c#cc1OC(=O)c1ccco1 409059973 TUGAUVUTKSQZLQ-NDZAJKAJSA-N 475.504 6.020 30 40 JKEB O=[N+]([O-])c1cc(/C=N\c2ccc(O)cc2)ccc1Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 409109388 CTJXVDNOFDARKT-MUXKCCDJSA-N 496.470 6.678 30 40 JKEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCC(C)C 409138904 JNKPQPSGXLVEMT-NDENLUEZSA-N 458.967 5.174 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(Cl)c1 409202051 OHSDIQHIHSESQZ-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1-c1ccccc1C(=O)O 409208783 DIJIGOAXCQSYCO-NDENLUEZSA-N 496.386 5.446 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2cccc3ccccc23)S/C1=N/c1ccc(F)cc1 409220706 DQKWNDSOTKPKTD-FWJYUGCASA-N 482.580 7.182 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C2=C1CCCC2=O 409263568 HTEFOVGCVFFDRB-UHFFFAOYSA-N 490.987 5.401 30 40 JKEB Cc1ccc(-n2c(C)cc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c2C)nc1 409285106 SSIRTEPSHKGQSX-UHFFFAOYSA-N 492.421 5.450 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OC(C)C 409301344 AUCISNIIVCYFLA-UHFFFAOYSA-N 453.970 5.776 30 40 JKEB CCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409301510 BDTTWMFUSOFWMD-UHFFFAOYSA-N 499.365 5.396 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccn2)c1C 409325944 DLXZZCCNQJUKAM-OAHLLOKOSA-N 478.394 5.357 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)C2=O)s1 409336974 RQTKBMHNFIKRKU-NJGTZNMTSA-N 464.660 6.223 30 40 JKEB COc1ccc(N2C(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)SC2=S)cc1 409344433 JNZSKIFTKIPYSZ-CVKSISIWSA-N 495.629 6.284 30 40 JKEB N#Cc1c(/N=C/c2cccc(I)c2)oc(-c2ccco2)c1-c1ccco1 409388138 ULBZEJFLCFTVGA-FSJBWODESA-N 454.223 6.026 30 40 JKEB N#Cc1ccccc1NC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3C#N)cc2)cc1 640977 IAEJDGROKDWOHJ-UHFFFAOYSA-N 486.535 6.309 30 40 JKEB C=C1[C@@H](C(=O)Nc2ccc(SC(F)F)cc2)[C@H]1C(=O)Nc1ccc(SC(F)F)cc1 1462536 WVAKZIVLOWFRRI-IYBDPMFKSA-N 456.486 5.695 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Br)c2)C2=C1CC(C)(C)CC2=O 2482248 GMJJULXTJCVPGD-UHFFFAOYSA-N 472.423 5.860 30 40 JKEB C=CCOc1ccc(/C=C2\SC(Nc3ccc(OC)cc3)=C(C(=O)OCC)C2=O)cc1OCC 4082077 DVDVCQMZNPIBDZ-JWGURIENSA-N 481.570 5.202 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCCN1CCCCCC1 8443224 WSGSLIUVYIENFC-UHFFFAOYSA-N 454.064 6.970 30 40 JKEB N#Cc1c(NC(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCCC2 8445405 MUTXSPUDAQQNDU-UHFFFAOYSA-N 481.487 6.003 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(F)cccc2Cl)cc1OC 8846796 LAZJQOHRNIEPBE-JYRCXFKTSA-N 492.978 6.866 30 40 JKEB O=C(Nc1sc(N/N=C\c2c(F)cccc2Cl)nc1-c1ccccc1)c1cccs1 8869456 OMFWIRDGGYGAFM-MSXFZWOLSA-N 456.955 6.362 30 40 JKEB Cn1c2ccc(Br)cc2c2nnc(N/N=C\c3ccc(Cl)cc3Cl)nc21 8951505 MJFHBYNZCJVWNC-WNFQYIGGSA-N 450.127 5.032 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCCC)c1 9085841 FVKBVJWTRKUICC-LJAQVGFWSA-N 474.645 7.199 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)c(C)c1 9272354 PFJSTLUCCZWABR-MHZLTWQESA-N 484.596 5.910 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C2=O)c2ccccc21 9422059 ZDPJKYUVEGJHQV-DHRITJCHSA-N 461.920 6.957 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)Nc2ccc(F)c(Cl)c2)n1 9424138 XVYFUFAIYPYMCY-UHFFFAOYSA-N 477.283 5.168 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccc(Cl)cc1 9714094 UHROQYIPVNCOHY-UHFFFAOYSA-N 497.886 5.442 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(F)cc2)c1 13286126 AJBCAWJAVXUIPI-RMEKRLHFSA-N 482.005 6.966 30 40 JKEB Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@@H](c1ccccn1)C1=C(CCCC1=O)N2 13524205 JXTKFDWBEWNDMY-OAQYLSRUSA-N 458.871 5.812 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c(C)c1 13549581 UZVWSDUUNYWMQQ-RUZDIDTESA-N 456.542 5.347 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@@H]3c2ccc(OCC)cc2)cc1 13552042 DIXVVVHXYDJZIK-XNMGPUDCSA-N 471.513 5.801 30 40 JKEB COC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccc(OC)c3OC)sc3c2CC[C@@H](C)C3)cc1 15945890 IKIIIYMXKBBMFA-NEZLHVBRSA-N 492.597 5.680 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19805408 ZLRWBVRNJWNASS-IDISGSTGSA-N 486.568 5.832 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(O)c1 25181689 WWVVTYXIMJVPTC-AREMUKBSSA-N 494.632 5.271 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1C 27018852 NNNAPPCCMSNEAO-DIBXZPPDSA-N 474.564 6.219 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C1=O)cn2C 28182429 QKPDWGYZXFACBT-ZMFRSBBQSA-N 454.526 5.141 30 40 JKEB O=C(COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1Cl)Nc1ccccc1F 33606602 OTCQCEOYLXURHT-LGUSAWBASA-N 466.822 5.356 30 40 JKEB CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1 36611508 TWDLJCHBDAJWFY-LIMNOBDPSA-N 465.284 5.770 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc12 59193523 XYRMZWIFHWQYFA-UHFFFAOYSA-N 493.603 6.519 30 40 JKEB COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/C3CCCCC3)C(C)(C)Nc3ccc(C)cc32)S1 59383095 SZNFVUQJXACWSH-QLYXXIJNSA-N 486.659 5.679 30 40 JKEB CC(C)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccccc4O)cc3s2)cc1 59459182 OOGSBERWNLOIEE-VULFUBBASA-N 461.612 6.607 30 40 JKEB O=C1/C(=N/Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C(c2ccccc2)=NN1c1ccccc1 101431971 KAARLDKIODMLAO-LKUDQCMESA-N 454.273 5.121 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102704189 RPUFZELEEMVTLH-MOBKVPTQSA-N 492.959 6.278 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102708558 ZIURLHUPPSFSNF-NHFXJNLRSA-N 480.998 6.200 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 106698130 UKYJTBWCQCFDKI-UNOMPAQXSA-N 490.350 5.235 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCBr 143859936 HIEQJDKWJZYMQM-UHFFFAOYSA-N 453.227 7.751 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=C3\S/C(=N\c4cc(Cl)ccc4C)NC3=O)cc21 223511424 WLJKABUQXJPDBA-MSXFZWOLSA-N 480.077 7.259 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O 257440287 HWKUGNALHCOUQE-GSYWZJIOSA-N 456.711 6.917 30 40 JKEB C=CCOc1c(Br)cc(CNc2ccc(Br)c(Cl)c2)cc1OC 408558764 SLRIBYNPSZWOFM-UHFFFAOYSA-N 461.581 6.051 30 40 JKEB COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)ccc1OCc1ccccc1 408732840 ZVRQTZDJCBIVIG-GDLZYMKVSA-N 490.559 5.922 30 40 JKEB CCOc1cc(/C=N/c2ccccc2F)ccc1OC(=O)c1sc2ccccc2c1Cl 408732915 AYMHKGBWYLLJRE-MZJWZYIUSA-N 453.922 7.062 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408789440 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UCBOZFWHQKRGJM-PEOCZFDFSA-N 463.471 5.095 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1 409106308 KYTMUMXSCGGNKQ-FOKLQQMPSA-N 461.703 5.431 30 40 JKEB C=CCOc1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Br 409112055 AQXZRDGIUHDDAI-UHFFFAOYSA-N 489.207 7.181 30 40 JKEB Cc1ccc(COc2ccccc2/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1 409148881 TVJATODIHVNUSV-HMAPJEAMSA-N 462.958 5.628 30 40 JKEB COc1cc(C[C@@H]2SC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 409162437 VIGHYIZFDNYZST-DEOSSOPVSA-N 458.539 5.265 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(OC)c1OCc1ccccc1 409199467 DNCKQMRWIDHWCX-OYADDEIPSA-N 495.597 5.381 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCc1ccc(C)cc1 409217473 VVLYYTKMJJZBQZ-VULFUBBASA-N 485.365 6.555 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=Nc4cccc(Cl)c4Cl)NC3=O)cc2)cc1 409231305 BTWXLIXKZSFXEV-MOSHPQCFSA-N 471.434 7.345 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OC(C)C 409279780 IBZPJWRPZCACIU-UHFFFAOYSA-N 467.997 6.166 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)CC 409325596 ZSFAFFXUHLMLJG-AWEZNQCLSA-N 487.354 5.079 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1O 409331560 DRAMKMGVRHIFBU-UHFFFAOYSA-N 470.367 5.193 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)CC 409403472 IDRVMSZBPWWIKB-SFHVURJKSA-N 486.528 5.430 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Br)s1 1531226818 FRTNLPRQMTVXQJ-YPZZKDGISA-N 469.202 5.379 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC)c2ccccc12 1531276677 OLOZZHSXSLXZRV-AFUMVMLFSA-N 451.368 5.358 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037875321 OZNJQHBULWWPBO-XTMHLJAPSA-N 458.982 6.337 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 856597 KTWFTMYZABQFJW-JMQGSBJISA-N 486.568 5.701 30 40 JKEB COc1ccc(/N=C(\O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC 918010 WNDYHYNDOLUFKI-UHFFFAOYSA-N 453.442 5.543 30 40 JKEB O=C(c1cc(Cl)ccc1OCc1ccccc1)[C@H]1O[C@H]1c1cc(Cl)cc2c1OCOC2 940992 QIUOJRWXDKYYSX-BJKOFHAPSA-N 457.309 5.762 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1nc(-c2ccccc2)n2ccccc12 1099175 LIHCMXHSTAEZPU-UHFFFAOYSA-N 466.581 6.402 30 40 JKEB Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC(=S)Nc3sc4c(c3C#N)CCCC4)cc12 2727080 SJQCVTXAAGLJIV-UHFFFAOYSA-N 498.677 6.245 30 40 JKEB Cc1cc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)n(-c2ccccc2)n1 3206949 PXWSOWSZYLCUES-MFKUBSTISA-N 480.353 5.943 30 40 JKEB CCCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4059659 BWRPEMGQBCRJFN-AREMUKBSSA-N 459.586 5.823 30 40 JKEB CC(=O)c1cccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)c1 4109164 YIOPHVZJSIOPAU-SLJQUXCSSA-N 473.579 5.774 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(OCC)c1OC 8400483 HCJPVYJWAKRURS-AUERHCTOSA-N 452.576 5.073 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 8896077 HXLMGNIXMTUWFS-OAQYLSRUSA-N 497.345 5.317 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 8914201 YWJYIEJXTVJOJX-XMMPIXPASA-N 460.530 5.677 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 8918959 DGCWSZMVWGONPO-JOCHJYFZSA-N 472.522 5.096 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1 9123672 UDNXHCVVPSGPAK-IBGZPJMESA-N 450.516 5.588 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1)c1ccc(OCc2ccccc2)cc1 9242431 VIOYKCRIAKUTQJ-MHZLTWQESA-N 476.532 5.439 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 9358417 USPKPWHNXGSUBC-NSYGIPOTSA-N 496.588 6.019 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccc(Cl)cc1 9427230 IUSVSVCKIYFLAY-HXUWFJFHSA-N 487.412 5.895 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 9463973 FRLZJBRLEXCIQV-NSYGIPOTSA-N 473.956 5.484 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 13841992 XCSCPQINICGJBM-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB c1ccc(Sc2cccc3c(-c4ccccc4)c4cccc5c4c(c23)C[S@@+]5c2ccccc2)cc1 16979382 VZSRXYRTFMXPOT-PGUFJCEWSA-N 483.681 9.361 30 40 JKEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc(Cl)c2)o1 19706770 UUWKSADRKCUQGH-UHFFFAOYSA-N 453.922 5.293 30 40 JKEB COc1ccccc1CN/N=C/c1ccc(OCc2ccc(I)cc2)cc1 20762853 FXIXQORSRMLTRM-ZVHZXABRSA-N 472.326 5.003 30 40 JKEB C[C@H](NC(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(OCc2cccnc2)cc1 32252680 FMGIQTKBZUWTEF-FQEVSTJZSA-N 465.578 6.174 30 40 JKEB CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2OC)n(C)c2ccccc21 38143449 NAIMWHFIPOPPLX-UHFFFAOYSA-N 467.630 5.737 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2[C@@H](C)CC)c1O 38179985 VOTUZVLGGIQKBK-JHAVZTMOSA-N 455.190 6.580 30 40 JKEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(C)cc3)c(Br)c2)C(=O)N1C 59105131 BVKJRLYYVIBLMQ-PQUPTFKKSA-N 465.800 5.522 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1cccc(F)c1 59105902 UMQKFXZPYJMCCZ-CIAFOILYSA-N 486.927 6.097 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OCc1ccc(Cl)cc1 59418029 YSKWHQZBUCSCAW-HYARGMPZSA-N 450.947 5.819 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 100220497 ANKGNHMQUKEIGA-HQAJQCFLSA-N 478.617 7.664 30 40 JKEB CCCCCCCCCCCCCCCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21 100698848 LVMCNSBDISICCZ-JJNGWGCYSA-N 484.732 9.750 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCSC)C(=O)O)C2=O)cc1 100830143 XIIZGDFYPLQGGI-ZWVASEPXSA-N 481.705 5.833 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 102368624 KLYJDYAUAUUOSF-SBXHHDGASA-N 474.557 5.694 30 40 JKEB 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 245380072 QGWDYPREORDRIT-VQKPHMRDSA-N 468.678 6.621 30 40 JKEB biogenic,in-vitro CCCCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O 408537724 HBCNNRHQAHIHAZ-LTGZKZEYSA-N 472.944 5.885 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3ccccc3NC(C)=O)c2C#N)C1 408583576 VMJLQUDCHHUQCC-MRXNPFEDSA-N 455.649 5.850 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)S2)c1 408785664 AMMGWYMCKAXKBC-XYGWBWBKSA-N 457.643 6.900 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408818172 NFCRJVOELKTFCY-XKZIYDEJSA-N 499.419 6.781 30 40 JKEB COC(=O)c1ccc(Cl)c(/N=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)c1 408850090 FQRZMALPRKMKCG-LGJNPRDNSA-N 453.878 5.163 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1O 408859128 WSBJJEVHERUBAL-FFCNFIPUSA-N 471.022 6.627 30 40 JKEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC 408867847 KGGJBXRLCDCZNA-MOSHPQCFSA-N 472.360 5.096 30 40 JKEB COc1cc(Cl)c(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1OC 408882097 PQJSUJFNPDHMQY-PRGMTJJQSA-N 474.985 6.433 30 40 JKEB O=S(=O)(N/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1)c1ccccc1 408886703 IJSVVFCLFDPKGD-WYMPLXKRSA-N 469.777 5.538 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 408900308 XYYNTYQWEBIESG-UHFFFAOYSA-N 478.972 6.446 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)cc1OC 408915041 WQHHVQXWSVNFBU-QGXTXSBDSA-N 482.602 5.348 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OC(C)C)c(OC)c2)C2=C1CCCC2=O 408922198 NXBCLQIYIKWELR-UHFFFAOYSA-N 488.422 5.678 30 40 JKEB CCOC(=O)Cn1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c2ccccc21 408962647 IWDYHFICWUHXRC-VCHYOVAHSA-N 474.369 5.403 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc2ncccc2c1 408963813 AFEIFUOZRGXWQI-XKZIYDEJSA-N 493.419 6.841 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc4ncccc4c3)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408967282 PSVIRKOAIGYFIZ-IXZAZWRHSA-N 494.664 7.174 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Br)ccc2OC)S/C1=N/c1ccc(Cl)cc1 409091313 PIMLWGVTOCDABQ-TXFBGOCOSA-N 465.800 6.125 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 409099802 UGFFZEKMFGEZHK-KIBLKLHPSA-N 477.355 5.164 30 40 JKEB CN1C(=O)/C(=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c2cc(Br)ccc21 409118683 POOWSCBDBPHZCK-CJQHRACESA-N 496.430 5.732 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 409139350 NDKQHKIQORMGFJ-IBGZPJMESA-N 492.330 5.176 30 40 JKEB CCc1ccc(/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1 409203453 WLPYCZVRQAPRQG-XODNFHPESA-N 478.854 7.381 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1 409216465 LJPDRUXRMSRJCD-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409237293 JITFMAWPWPRENR-PXLXIMEGSA-N 488.005 5.729 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccn1-c1ccccc1F 409299868 SNBCJHFUHIJSIG-UHFFFAOYSA-N 476.433 5.894 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)C)c(OC)cc1C 409309049 AMBVJADOVZSBMV-HNNXBMFYSA-N 470.411 5.995 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N 409328868 BQIAYBQFRHUZAR-ZVHZXABRSA-N 472.591 5.860 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2)c1 409331115 COWYTZYYOAGHPO-UHFFFAOYSA-N 490.401 5.963 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)ccc1OC 409353461 LKKAWSCFKAZOTK-FDAWAROLSA-N 450.538 7.260 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409355673 DOLZDSYOHVITKI-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc12 409404751 QXCOHTCOOPQTHZ-UHFFFAOYSA-N 486.491 5.193 30 40 JKEB Cc1c(/C=N/c2ccc(Br)c3ccccc23)c(=O)n2c([nH]c3ccccc32)c1C#N 1505840591 WXXSPVORFNWZQD-UVHMKAGCSA-N 455.315 5.627 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2F)cc1OC 863471 NOLPMFAWLVVXTG-DWXRJYCRSA-N 479.548 5.156 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2scc(-c3ccco3)c2c1=O 1017547 HSIGOAMVZJXXQZ-UHFFFAOYSA-N 457.964 5.288 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(N(C)C)cc2)cc1OC 1066852 KUJHWQFATXJSRV-AFJIDDCJSA-N 469.585 5.749 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2 1409690 HVPOIIKPYHIFOH-NJHZRGNWSA-N 470.572 6.901 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1ccc(Br)s1 3295741 KRRXMZWRUIXIPP-UHFFFAOYSA-N 478.437 5.405 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1 3458472 NOMQMZSEMBKZIY-UHFFFAOYSA-N 482.605 5.911 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl 3624251 ZAHVZUFUVRRATF-UHFFFAOYSA-N 492.399 5.670 30 40 JKEB COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 6136101 GOVQZKKQHBIVCV-UHFFFAOYSA-N 479.561 5.805 30 40 JKEB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N 6443305 LNNHWGPOYGAIMO-HXUWFJFHSA-N 481.596 7.163 30 40 JKEB CCN(CC)c1ccc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OC)c1 8408140 XUMOLJKZLHEYNC-AGUGBPJKSA-N 485.653 6.214 30 40 JKEB CC1(C)[C@@H](OCO)CC[C@]2(C)[C@@H]3C(=O)C=C4C5=C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 8762099 YUPJVLIAKAOESJ-PKZFYQATSA-N 498.704 6.307 30 40 JKEB biogenic O=C(Nc1sc(N/N=C\c2ccccc2Cl)nc1-c1ccc(Cl)cc1)c1ccco1 8869429 LBAUNLWAIMREKI-MSXFZWOLSA-N 457.342 6.408 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(OC)c3)sc2c1 8896825 BGSABDZEUJPFAA-HSZRJFAPSA-N 488.540 5.789 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc3ccccc3c2O)ccc1OCc1ccccc1Cl 9065267 KNEIMLHEZZVZBZ-RVDMUPIBSA-N 458.941 7.073 30 40 JKEB COc1ccccc1[C@@H]1C2=C(C[C@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)C1CCCCC1 9264316 VSUMGPHSHSDCAS-URAOTHONSA-N 496.607 6.769 30 40 JKEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 9312634 DGMHUNDHRAZDEN-SIBVEZHUSA-N 493.600 5.194 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(F)cc2)cc1 9379687 GXEOHWSJAVCQQL-WTYVLRPYSA-N 456.517 5.755 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4cccs4)c3C)C2=O)c2cc(OC)ccc21 9422013 VEEVCWOIBJRSGE-WSDLNYQXSA-N 459.523 5.875 30 40 JKEB C=CCN(C(=O)c1nc(-c2ccccc2)oc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9684997 SDFUODUCGJYSBU-UHFFFAOYSA-N 479.583 5.010 30 40 JKEB Cc1cc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n2c(nc3ccccc32)c1C#N 9961455 HIGBAQYNVYDGBL-JOCHJYFZSA-N 498.608 5.285 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@@H]2[C@H]1CC=CCC1 10343840 MXHFZCHPJNKUOM-WTYVLRPYSA-N 456.586 5.892 30 40 JKEB COc1ccc(C(=NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(OC)cc2)cc1 12276006 IUBGXPRDAPHBRH-UHFFFAOYSA-N 483.611 7.533 30 40 JKEB CCCCCC(=O)/C(C(=O)OCC)=C1/Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 12419675 KPRNGVVEOZAIGE-BYYHNAKLSA-N 468.597 5.918 30 40 JKEB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCC5)c3N2)cc1 12847739 RVLGBTZAZJAPMG-HKUYNNGSSA-N 487.507 5.226 30 40 JKEB 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]3C/C(=N\O)[C@]2(O)C1 13423862 QGVHVXRQEBXHEC-LTBHDILFSA-N 475.714 6.594 30 40 JKEB biogenic,in-vitro O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c1 13476656 FPFTVZKGEYAYJL-LSHDLFTRSA-N 454.236 5.327 30 40 JKEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(OC)cc3)S2)c1 13689380 XFBJCWVFWJJRLE-MCMRFMRISA-N 495.626 5.316 30 40 JKEB Cc1ccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)cc1 13880288 IPNVYYONDPPYGS-UHFFFAOYSA-N 484.592 6.614 30 40 JKEB COc1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 14271539 DWTSAHWGLFUHMM-MZTACXPWSA-N 453.633 5.306 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N\c1cccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)c1 15773885 BXYXBBQGHBLBFG-HODYDLGBSA-N 486.402 7.805 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=N\Nc1c(Cl)cc(C(F)(F)F)cc1Cl 15905967 ZEBIUHCADHNTOV-UHFFFAOYSA-N 453.045 5.543 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1/C=C1/Sc2ccccc2C1=O 16138437 ARTKVOGHFAJGAJ-CXUHLZMHSA-N 452.167 6.106 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccncc2)o1 16742385 UMSFUSMFPKCBNU-HHHXNRCGSA-N 494.547 5.649 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20081975 RWPULHFGWCOLTA-AREMUKBSSA-N 478.633 5.122 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(C2CCCCC2)cc1 28615386 JMVTWUIXOAMEKE-BZUZNSEFSA-N 491.726 7.899 30 40 JKEB Cc1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)ccc1NC(=O)c1cc2ccccc2o1 32111919 RYHZDTAEFQTBDO-BRJLIKDPSA-N 494.301 6.120 30 40 JKEB COc1ccc2[nH]c(SCC(=O)Nc3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)nc2c1 32697298 JJZRYTHXKYWHFS-UHFFFAOYSA-N 480.549 6.101 30 40 JKEB NC(/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\OC(=O)C(Cl)=C(Cl)Cl 33376480 FDDFINZVQSMYCF-UPHRSURJSA-N 455.569 5.438 30 40 JKEB COc1ccc(/N=C2\S/C(=C/c3ccc(Cl)cc3)C(=O)N2C23CC4CC(CC(C4)C2)C3)cc1 34898041 GCKLNRXOSVKXBM-KAWFKWJESA-N 479.045 6.921 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 35973812 ZKWBSCFWIXQZRI-XYHRYAGJSA-N 493.987 5.772 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cccc(C(F)(F)F)c4)C3=O)n2)cc1 100006041 YWNOBDGEOQZDSM-OVVQPSECSA-N 459.453 5.028 30 40 JKEB C/C(=N\[C@H](C)C12CC3CC(CC(C3)C1)C2)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 101156759 XGMXNAMSEQSVKI-ONRPOZDBSA-N 488.579 6.208 30 40 JKEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 102798316 ACAZOGYMOUXNLH-JBCNATCCSA-N 464.315 5.084 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102858927 JWAQYIKWGMKIPV-NPJIAGGLSA-N 478.633 5.146 30 40 JKEB FC(F)(F)/C(=N/C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)N1CCN(c2ccccc2)CC1 103441135 LDGQGTFLZRYQFT-PKAZHMFMSA-N 494.728 5.265 30 40 JKEB CCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530892 CMQMWABPTRGWMG-BUHFOSPRSA-N 464.403 8.957 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cccc2ccccc12 104364898 WJPXJQRXOSZLDO-HMZBKAONSA-N 481.794 8.899 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1c(O)ccc2ccccc12 104374392 RSEUQTVIPYVZDC-MKCFTUBBSA-N 497.793 8.605 30 40 JKEB C=CCOC(=O)c1cc(Br)c(OCc2cccc(Br)c2)c(OC)c1 226326278 PKWNCIQILZBQKZ-UHFFFAOYSA-N 456.130 5.142 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCc1ccc(C)cc1 408763140 HUFUHILSSSAVGC-IMRQLAEWSA-N 498.648 6.765 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccccc1C#N 408808263 DSOXSZOWJSYKTO-ONUIUJJFSA-N 496.588 6.505 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1CC=C 408817484 WJZVZIITZUMZQG-RGEXLXHISA-N 456.361 5.983 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(C)C 408863648 UAYAPTAGMPSHKM-SYTMMBJUSA-N 492.685 7.303 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccccc1 408869063 PCEOTZGOHNQUEI-DEWBJXMASA-N 450.560 5.333 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1Br 408937069 HROOPZSMWLNVNA-DVHQXOFNSA-N 487.441 7.733 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c2C#N)C1 409077557 FXJQHWUHIQGJFE-JHUOEDMDSA-N 473.598 7.009 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC 409094713 FSFIXUXBXIRRCM-AUWJEWJLSA-N 454.242 5.534 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Cl)cc1 409099529 OEMGOQVLLBVYSM-ORBVJSQLSA-N 454.279 6.741 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 409165220 UYSPJPMPPQWDKZ-OYKKKHCWSA-N 483.549 5.121 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2O)cc1C(C)C 409289301 FRDUMGPWLASBBB-UHFFFAOYSA-N 475.976 6.135 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1ccc(C)cc1 409295498 RADLGCLXFMSHFQ-UHFFFAOYSA-N 495.623 6.613 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409356685 NLEVMTKYFOKDFN-UHFFFAOYSA-N 493.803 6.568 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCC1 409358367 FDFFKVZRSFOCRC-UHFFFAOYSA-N 471.479 5.355 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409364166 VOLWMCRREAKTIL-XMMPIXPASA-N 491.661 5.247 30 40 JKEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2ccc(-c4ccccc4)o2)CC(=O)O3)C1=O 1081802705 ZFXGNDPDLAJJOY-RASHHNMQSA-N 464.473 6.012 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(C(=O)O)cc2)o1 756562 GRQVBCKLOOYWJW-MUUNZHRXSA-N 463.533 7.108 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)sc2c1CCCC2 866483 DXUYVTSSAWCGAQ-YOEHRIQHSA-N 477.537 5.669 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@H]2c1cccc(Cl)c1Cl 1080873 URPMGOHDNVOEIS-AWEZNQCLSA-N 450.312 6.435 30 40 JKEB C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)OC3 1833954 KNMUACYSFHTCLN-UHFFFAOYSA-N 477.449 5.608 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)c(OC)c1 2069355 CJGQCANRNNNKLU-XMMPIXPASA-N 455.595 5.431 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2sc(C)c(C)c2c1=O 2195704 JMSITKQCKVXGKJ-UHFFFAOYSA-N 477.611 5.784 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 2436556 PVIQLILTSZFBEI-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB O=C(Nc1cc(OCC(F)(F)C(F)F)cc(OCC(F)(F)C(F)F)c1)c1ccccc1F 3154873 HRAMJJWYANHPLV-UHFFFAOYSA-N 475.307 5.636 30 40 JKEB Cc1sc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n(-c3ccccc3)c(=O)c2c1C 3267421 JHRBSWCPMSQUAO-UHFFFAOYSA-N 492.651 5.217 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1Cl 3666344 UROPFERYLGCVLX-IPPBACCNSA-N 485.436 7.534 30 40 JKEB CCOc1cc(/C=N/N=C(\S)Nc2ccccc2)ccc1OCc1c(F)cccc1Cl 4136701 RRAFKZSVQSHSGD-VULFUBBASA-N 457.958 6.189 30 40 JKEB N#C[C@]1(Cc2ccccc2[N+](=O)[O-])c2ccccc2[C@@H]2[C@H](N1C(=O)c1ccccc1)C2(Cl)Cl 5883364 QAXWGDLYEBWLFZ-AOHZBQACSA-N 478.335 5.352 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 9007785 GIACJOKDAGNEKI-ILBGXUMGSA-N 495.804 6.910 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 9069377 PMYXEKKQBWBRCK-HSZRJFAPSA-N 488.565 6.194 30 40 JKEB CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc1 9111192 JBHBEXNGSREJNZ-ONOMSOESSA-N 455.577 6.651 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302634 FENASPCMSRWFIC-QGZVFWFLSA-N 479.631 5.389 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCS(=O)(=O)Cc1ccccc1 9433820 RDYVHACPNJKCKU-UHFFFAOYSA-N 470.619 5.994 30 40 JKEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1ccc(Br)cc1 9805393 NFLJJDIRMXJEKW-VULFUBBASA-N 497.349 5.514 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(Cl)cc1 9851503 KEPKLFDHYQQSBL-DJUDNFEDSA-N 478.799 5.249 30 40 JKEB Cc1cc(/C=N/Nc2nncc3ccccc23)c(C)n1-c1ccc(I)cc1 12571473 AMFBDGLAHFZMFH-ZMOGYAJESA-N 467.314 5.088 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 12660011 XUDTWJGGQFHXCR-XOFOKKJTSA-N 484.765 7.568 30 40 JKEB biogenic COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2cccc(C)c2)cc1 13286309 GHFJQLLRMHNQDE-SCMILFJUSA-N 489.622 6.191 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2Cl)cc(OC)c1OC 13568634 YJJIRMYKSSJWFH-SWLSCSKDSA-N 476.356 5.024 30 40 JKEB CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc3c(c2)oc2ccccc23)C1 15134440 QPJIEWBVIOYZBP-UZOOHMMHSA-N 498.583 6.330 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(C)c4O)cc3)nc2c1 16610616 QSKGIYXYULYGAZ-FYDYWCEBSA-N 463.375 7.535 30 40 JKEB CCOC(=O)CN1C(=S)N(c2ccc(C)cc2)C(=N\c2ccc(C)cc2)/C1=N\c1ccc(C)cc1 18190472 DGILOWCYHHMIJH-VIULMGQOSA-N 484.625 6.042 30 40 JKEB Cc1ccc(-c2csc(N3N=C(c4ccccc4)[C@H]([C@H](c4ccccc4)C(C#N)C#N)C3=O)n2)cc1 18323673 GKMXOSPGVVYWJR-FTJBHMTQSA-N 487.588 5.933 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 19855737 XZZMQBHYQCFRQK-NJZRLIGZSA-N 492.600 6.692 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 19892556 QYQMXLBPSRINPT-ZTQUAGCESA-N 489.612 5.716 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2ccccc2[N+](=O)[O-])cc1 22529865 TUXCBATVYKNSCG-QYBDOPJKSA-N 450.498 5.669 30 40 JKEB CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1 36611401 YFZPRCRFGYPERW-LIMNOBDPSA-N 465.284 5.770 30 40 JKEB FC(F)(F)c1cc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 60178916 UOIKFKIMHPBEQF-UHFFFAOYSA-N 450.222 7.162 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(Cl)c(C(=O)O)c2)N=C1C 96193300 MBAYOURRWLYLDZ-YBEGLDIGSA-N 475.726 5.172 30 40 JKEB C=C1S/C(=N/c2ccccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2 100392147 CWFIQSRJYAZENI-SLEBQGDGSA-N 487.477 8.301 30 40 JKEB CCCCCCCOc1ccc([C@@H]2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc1 101581243 IXSDORBWIIRTAN-LJAQVGFWSA-N 489.615 8.533 30 40 JKEB CCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)Nc1ccc2c(=O)[nH][nH]c2c1 102099222 BBKDUXAZPJFYJW-JLVIMGNISA-N 471.642 6.533 30 40 JKEB O/N=C(/CSc1sc(=S)sc1SC/C(=N/O)c1ccccc1)c1ccccc1 102941127 FQVKJAMFZVJUOR-DRXLFAFDSA-N 464.684 6.480 30 40 JKEB N#CC1(C#N)[C@H](c2cccs2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@@H]21 108520019 UKRNUAJXZWEDEO-MTUVZHAASA-N 465.622 5.935 30 40 JKEB O=C(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 169795677 INVAGXFLVBYMGG-UHFFFAOYSA-N 476.107 5.441 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc6ccccc6c5)C(=O)[C@@]4(C)CC[C@H]32)C1 252483380 DZYXGWASXRYMFK-GNUPGOSPSA-N 468.637 7.297 30 40 JKEB C=C1C[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](OC(=O)c4ccccc4)CC[C@@H]3[C@@H]12 253612326 IQNLADADEQVSMP-GWJIGVHSSA-N 450.619 6.353 30 40 JKEB CCCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O 408533274 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485.436 7.966 30 40 JKEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OCC 408916166 VJTZMAHBFLJIHF-VEILYXNESA-N 458.583 6.041 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(O)c(OCC)c2)C2=C1CC(C)(C)CC2=O 408918653 NGMJIIWAGZKHKS-UHFFFAOYSA-N 486.052 6.540 30 40 JKEB CCCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)SC1=Nc1ccccc1 408962964 WLJQDJXJSGWNSU-MLSYBWHESA-N 460.555 6.357 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 409010605 CQRHJEUHEVJOBJ-RUMWWMSVSA-N 492.644 7.575 30 40 JKEB Cc1ccc(N=C2S/C(=C\c3cccn3-c3cccc(Br)c3)C(=O)N2C)cc1C 409017218 XWVCIMWQLMEOGK-RFWMZAAKSA-N 466.404 6.090 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409043366 MBYSOLZCAMOXJV-KBKYJPHKSA-N 492.815 7.290 30 40 JKEB CSc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409079210 IXMKUNWMKNNHTJ-BKBIYGFMSA-N 462.684 7.624 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)ccc1C 409087974 VLEDGESFFIJPFO-XSZJBBQGSA-N 495.088 7.872 30 40 JKEB Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409116701 LLIFFJNDGIQQMO-CIAFOILYSA-N 453.436 5.317 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409133161 ZWXRQBWLLUUVDV-FQEVSTJZSA-N 474.340 5.037 30 40 JKEB COc1cccc(/C=N\c2cccc(I)c2)c1OCc1ccc(C(=O)O)cc1 409187792 UJIDXVHOWLLRJX-CFRMEGHHSA-N 487.293 5.328 30 40 JKEB CC(C)/N=C1\S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C(=O)N1C(C)C 409200822 JGWPZBBHUSDEIK-GKKIUYLVSA-N 488.609 6.206 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409211002 LOMNPMKPZIYGKV-DHRITJCHSA-N 469.335 6.312 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409228857 GAYFYJTXRYGERH-VCHYOVAHSA-N 495.384 5.144 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Br)c2)S/C1=N/c1ccc(F)cc1 409228943 HMBYERIWTKLGBR-ROGFPXQNSA-N 455.736 5.571 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1 409302776 KJGJDYLKMNUNRW-HNNXBMFYSA-N 494.349 5.254 30 40 JKEB CC[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409308775 YKRPUBKFIISWIW-KRWDZBQOSA-N 471.944 6.523 30 40 JKEB CC[C@@H](C)Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409325903 COMQFILREUHNST-QGZVFWFLSA-N 482.422 6.266 30 40 JKEB Cc1c(/C=C2/Sc3ccccc3C2=O)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2 409360585 QKDMJHNEGQLZBX-DHRITJCHSA-N 468.534 5.647 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2scc(-c3cccs3)c2c1=O 1017549 VWYGAGXAOZTYGK-UHFFFAOYSA-N 489.647 6.257 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1Cl 1308235 MNFIKODFDLQVFW-QFIPXVFZSA-N 481.976 5.409 30 40 JKEB CCOC(=O)c1ccc(Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C#N)cc1 1735459 HKWFRRXKDSRFBN-UHFFFAOYSA-N 470.348 5.116 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(C(=O)O)cc3)C(=O)N2c2ccc(C)c(C)c2)cc1C 2095907 NUTPODYREPXFIB-RFPIQIMSSA-N 456.567 6.427 30 40 JKEB COc1ccc(N2/C(=N/C(=S)N(C)C)SC(=N\c3ccccc3)/C2=N\c2ccccc2)cc1 2122650 GWXBFYOYBZHCNH-BNGZWGGHSA-N 473.627 5.911 30 40 JKEB Cc1c(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)ccc([N+](=O)[O-])c1C 2188198 PUGCAXYNJFVFMG-DADJGAKYSA-N 495.560 7.280 30 40 JKEB C=CCn1c(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc(C)c(C)c2c1=O 2626836 CATVEUIDKRCDMK-XMMPIXPASA-N 485.634 6.458 30 40 JKEB Oc1c(I)cccc1/C=N/c1ccc2nc(-c3cccc(Cl)c3)oc2c1 3083304 WZRROYRIPUALFG-FOKLQQMPSA-N 474.685 6.209 30 40 JKEB CC1(C)[C@@H](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 3947479 MPDGHEJMBKOTSU-QGOBLOEFSA-N 470.694 6.413 30 40 JKEB in-vitro CN1/C(=C2/S/C(=N\CCc3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 4106276 XDKGEHVOPNSAIX-ILRPLKKTSA-N 496.032 6.569 30 40 JKEB COc1ccc(-c2nc3c4ccccc4ccn3c2C(=O)/C=C/c2cccc(OC)c2OC)cc1 6240006 DRGUCRPSEWSKKT-DTQAZKPQSA-N 464.521 6.076 30 40 JKEB N#Cc1c(NC2CCCCC2)nc(SCc2c(Cl)cccc2Cl)nc1-c1ccccc1 8762247 JZGUHMSLKTXJLV-UHFFFAOYSA-N 469.441 7.359 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1-c1ccncc1 8825048 CQFDZNDXKNLWNC-NRFANRHFSA-N 496.423 6.305 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\C3CCCCC3)N(c3ccc(C)cc3)C1=O)S2 8842908 RUJIHXJIVHRSEF-SLJQUXCSSA-N 465.644 6.183 30 40 JKEB O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N/c2ccccc2)N1C1CCCC1 8854181 AGMBEZIXDHKPBU-WHKVSDCVSA-N 472.585 6.951 30 40 JKEB Clc1ccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)c(Cl)c1 9196831 LYJGTSFKROVPHQ-YPXUMCKCSA-N 488.629 7.656 30 40 JKEB CC/N=C1\S/C(=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)C(=O)N1CC 9311815 JQHPLQPFRQYHDA-CRUFNBOHSA-N 493.414 5.319 30 40 JKEB COCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccc(C)c1 9789238 OAZVQJGCGOWEMR-KRWDZBQOSA-N 495.674 5.221 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 9993907 GLEBYLZUWNMVFY-HHHXNRCGSA-N 498.623 6.255 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994180 MEMKNWCYCHEVRB-RUZDIDTESA-N 470.569 5.869 30 40 JKEB Cc1c(C(=O)/C=C/c2ccc(Br)cc2)c(Sc2ccc(Cl)cc2)nc2ccccc12 12338423 UECDEWWQFZWEJD-OVCLIPMQSA-N 494.841 8.006 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)nc2cc(Cl)ccc2c1=O 12762383 WIOIUCDLDRIFKO-QFIPXVFZSA-N 482.030 5.295 30 40 JKEB COc1cccc(-c2cc(-c3cccc(F)c3)c(C#N)c(Sc3ncccc3[N+](=O)[O-])n2)c1 13575948 ODSJEHFBSUGLEB-UHFFFAOYSA-N 458.474 5.889 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12)c1ccc(Br)cc1 13756766 ZOJBNYGAVVZEOH-XODNFHPESA-N 486.200 7.202 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1F 13893247 DFOODNLFFRXDGK-USFSGSQCSA-N 479.371 5.098 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 16688414 ZJTYIOIDWLHKIU-LFVJCYFKSA-N 498.535 5.188 30 40 JKEB CC(C)c1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 19855718 IBZFZYLGFAZSNA-MWAVMZGNSA-N 468.622 6.956 30 40 JKEB CC[C@@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc2ccccc12 20573060 CHZHKHHEKQONBA-HSZRJFAPSA-N 483.597 5.037 30 40 JKEB N/C(=C/C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 22008451 IVYLNCUETJNNJU-XTOPAKSLSA-N 460.621 5.955 30 40 JKEB 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CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC 408539889 KHHVFKXCXHEBDT-FXBPSFAMSA-N 450.535 5.101 30 40 JKEB O=C(O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4Cl)cc3)c3ccccc32)o1 408542065 JVDMHAATHHNIPB-WKULSOCRSA-N 470.912 7.177 30 40 JKEB O=C(/C=C/c1cn(Cc2ccc(I)cc2)c2ccccc12)c1ccccc1 408625169 WSSMQGHOZABJMW-NTCAYCPXSA-N 463.318 6.190 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(-c3cc(Cl)c(Br)c([N+](=O)[O-])c3)o2)nc1 408748896 CQHMYEGWVAEOHP-ZBKNUEDVSA-N 466.635 5.020 30 40 JKEB COC(=O)Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 408771891 IWXRVQNGFZBJHO-HSIVCTKQSA-N 467.550 5.623 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(F)cc1 408772315 NXTILBFHBURNGO-YNMQQHPQSA-N 474.601 6.295 30 40 JKEB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC 408816175 KUQTUBRJYTWWEN-UNOMPAQXSA-N 458.333 5.101 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OCC)c1OCc1ccc2ccccc2c1 408911077 MTPPCMSEPPUHRW-LQNQUEJISA-N 482.540 6.295 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc([N+](=O)[O-])c(O)cc3O)c(C#N)c2-c2ccc(OC)cc2)cc1 408918769 OUKVXQSWXWGQCX-CCVNUDIWSA-N 485.452 5.572 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 408927444 WYCUXGGPTIUOEJ-LQNQUEJISA-N 472.610 6.841 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1ccc(F)cc1 408979313 MKISEEWGDWHPHY-UHFFFAOYSA-N 453.517 6.295 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1C#N 409066282 KVROLCUGVMIFIT-YBFXNURJSA-N 487.375 5.355 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409084656 PWJOPVTWRIQPRA-UYRXBGFRSA-N 474.321 5.106 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(Cl)cc1Cl 409169708 YLWCDEHWWZZFEM-LSHDLFTRSA-N 482.392 6.509 30 40 JKEB Clc1ccc(COc2ccc(Br)cc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409210954 LYUQPFOWVGNDTE-STBIYBPSSA-N 492.800 8.224 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OCC 409236608 SFOUWEYRJQCYOJ-XDHOZWIPSA-N 461.370 5.604 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccc(C)cc2)o1 409303699 OAGPZWIOZARGFS-MRXNPFEDSA-N 496.430 6.607 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409303832 JYVCWYQTIFYKPP-UHFFFAOYSA-N 455.139 5.055 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409350484 TXXQNDVBRATZCQ-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1OC 604404355 CSPWOVPESLMIGX-HUTJOEHLSA-N 495.487 5.015 30 40 JKEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2cccc(O)c2)cc1 719243 MJSABCDPKHCOSG-QFIPXVFZSA-N 494.341 5.255 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)c1 2406590 IFBFOYJYGSVIEK-LJQANCHMSA-N 495.354 5.327 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2731843 MYGPTVLOBSZFJE-GYCJOSAFSA-N 497.613 5.089 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccccc1OC(=O)/C=C/c1ccc(Br)cc1 3082032 WKTZEEMDJVJNNZ-YQOLPSQSSA-N 454.751 6.780 30 40 JKEB O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Cl)cc(Br)c2O)c1 3211767 AJNXEQAEYICXIL-BRJLIKDPSA-N 454.707 6.332 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8438563 FRLIBBSAZDPDDL-UNMCSNQZSA-N 498.417 5.504 30 40 JKEB COc1ccc(-c2csc(N/N=C(/CC(=O)c3ccc(Br)cc3)C(F)(F)F)n2)cc1 8694812 MMPTWBDMGGAYTQ-ITYLOYPMSA-N 498.324 6.184 30 40 JKEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 8867197 FTQQCWVXQBJWIG-WEBDSESRSA-N 487.625 5.515 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1Cl 8896231 JHNDYXWIRPICLT-KRWDZBQOSA-N 460.964 5.266 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9007868 CQRCMEXGGVGVTJ-QFIPXVFZSA-N 490.968 6.050 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 9046898 WFLXVWCIIIEGFW-XMMPIXPASA-N 468.578 6.313 30 40 JKEB C/C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1)c1ccccc1 9209870 QLBJJLPMDNTPFE-TYDYEGSESA-N 497.558 6.504 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O 9232645 JKAMPASVKJBYDH-VCHYOVAHSA-N 482.758 6.043 30 40 JKEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(Br)cc2)c1C#N 9390670 TZNYUFPNWHEDFY-UHFFFAOYSA-N 455.333 5.263 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C(\Nc2cc(Cl)c(O)c(Cl)c2Cl)c2ccccc2)cc1 9404086 WSBNYHUKYYSHMO-UHFFFAOYSA-N 469.777 5.908 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c2cc(OC)ccc21 9423505 FZGLNXPXTAYKMJ-BRJLIKDPSA-N 493.512 5.193 30 40 JKEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2Cc2ccco2)cc1 9580783 VMFPHKCYPXVXJY-BDCRVHBXSA-N 477.586 5.456 30 40 JKEB C=CCn1c(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)nnc1-c1ccoc1C 9834251 ZZTWLLLYLDYXLK-KRWDZBQOSA-N 479.631 5.141 30 40 JKEB COc1cc2c(c(OC)c1)[C@H](c1sccc1C)C1=C(C[C@H](c3ccc(OC)c(OC)c3)CC1=O)N2 12349824 RODIXRZKWDMMOT-CBZJRKILSA-N 491.609 6.049 30 40 JKEB CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12402680 XAXPBUBKGWUDJO-HXUWFJFHSA-N 477.310 5.062 30 40 JKEB COc1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 12719781 IGMLVIBGKJFADA-MZZKRTEKSA-N 454.513 6.121 30 40 JKEB CC(C)(Sc1nc(-c2ccc(F)cc2)ccc1C#N)C(=O)Nc1cccc(Cl)c1Cl 13578787 JQTNZYUJGQUEBQ-UHFFFAOYSA-N 460.361 6.576 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 14133447 FLNBOIXGWNMAMW-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4cc(/N=N\c5ccccc5Cl)ccc4O)c(C)c3)nc2c1 16348397 PFSOZXNFXDKHJM-QYDKZEOXSA-N 480.955 8.637 30 40 JKEB Cc1ccc(/N=C2\N(c3ccccc3)N(c3ccccc3)C2(c2ccccc2)c2ccccc2)cc1 17427609 FMGLFICRIRKALB-YJKCNMNRSA-N 465.600 7.911 30 40 JKEB O=C1C(=O)N(c2ccccc2)[C@@]2(c3ccccc3)C1=C(c1ccccc1)O/C2=N\c1ccccc1 18194152 HUKOTZSDCBJAET-QPNXRCJGSA-N 456.501 5.670 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc12 19804975 GIERQWPCPRRVJW-NFQMXDRXSA-N 453.538 5.383 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19938739 VMJPEJBARNJQMM-DFHRPNOPSA-N 470.613 5.600 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccccc1Cl 20196508 DFNAQOARMUDORO-WKULSOCRSA-N 489.399 6.112 30 40 JKEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Oc2ccccc2)c1 24192996 MOYQSMIMNZFYPR-SANMLTNESA-N 482.536 5.365 30 40 JKEB COc1cccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3c2N)c1 27550296 VAPMULXLBFFEEQ-UHFFFAOYSA-N 457.559 5.384 30 40 JKEB N#Cc1cccc(NC(=O)COc2nc(CN3CCCCC3)nc3scc(-c4cccs4)c23)c1 28616788 DDQDXOOSJMNEMM-UHFFFAOYSA-N 489.626 5.295 30 40 JKEB CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(N(CC)CC)cc1 52634572 CRBIOUZHCOTCGL-UHFFFAOYSA-N 481.688 8.160 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12 70670204 CSBFMGIPKLOZLJ-VXLAJHQFSA-N 450.772 8.200 30 40 JKEB O=C(O)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 95681644 HVTQXQHCPONZQV-SCSAIBSYSA-N 464.071 5.286 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1 98001614 RECCQFUJYOMWDH-UHFFFAOYSA-N 460.703 9.355 30 40 JKEB biogenic CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(C(=O)O)cc1 100309939 XKBHJGJUASSFGU-KOAGXIKISA-N 483.549 5.459 30 40 JKEB Cc1cc(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)ccc1Br 101091883 PZRDOXGPONCPOH-UHFFFAOYSA-N 458.277 6.953 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(Br)cc1 101226027 XUYMQWJTGBEOEZ-PNFLQUQDSA-N 458.406 5.609 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccccc3F)sc2c1 102482834 JMFQNQWTLJWBTP-YDJIHCHBSA-N 464.474 5.053 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102509932 KZKKAQWAZXOGCZ-HOGKFDNTSA-N 474.969 6.193 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Sc3ccccc3/N=C/c3cccnc3Cl)c2C#N)C1 215724392 MPWWHMPWSGXBFF-MZENAMLXSA-N 495.073 6.663 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4ccccc4)N(CCOC)C3=O)cc2[C@@H](C)CC1(C)C 223580652 RREMNNRHBQKNQB-QLGAGMGSSA-N 477.674 6.358 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCCC(C)C)[C@@]1(C)CC3=O 256765666 MMVITYGCRCBTDU-BFKXPUQUSA-N 498.748 7.488 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=Nc4ccccc4)NC3=O)c2)cc1Cl 408533360 YDSKIRVMKWZMMO-XKZIYDEJSA-N 477.973 5.558 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)c1 408667281 SIDJUMSNXMHMCY-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB CCn1c2ccccc2c2cc(/C=C3\SC(=Nc4cc(Cl)ccc4OC)NC3=O)ccc21 408853672 WITBNBLJYVCFTC-QRVIBDJDSA-N 461.974 6.368 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1cccc(C)c1 408854259 BAUJTJVKKBYXTA-IWIPYMOSSA-N 462.546 6.003 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1 408861819 AYQJIOGNZJLKOY-OOFLPBDTSA-N 486.593 6.828 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)c(C)n1-c1ccccc1Br 408998754 SCHZRAMDJNZIHJ-DEDYPNTBSA-N 452.377 5.748 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)cc2)c1 409025856 YPNIKTNLSWJWMV-AFUMVMLFSA-N 458.499 5.692 30 40 JKEB C/C(=N/Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(C2CCCCC2)cc1 409053262 BNZISSSDUCLQRN-QQXSKIMKSA-N 454.437 7.456 30 40 JKEB CC(C)N1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409143799 JFGLTYGSBZQLOR-DOCXRBACSA-N 499.680 7.027 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OC(F)F)c2C(=O)Nc2ccccc2)C1 409164938 PZEUPINXUPAFPP-AASYHSMQSA-N 482.596 7.503 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409211862 OXPCJIOMQCSMEY-IPPBACCNSA-N 492.881 7.771 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Cl)c(OC(C)C)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409228559 BNZMRHZRIBJTBO-OYPKHVMMSA-N 460.983 5.768 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409290537 MFAIWDXJEPUBFH-UHFFFAOYSA-N 499.590 5.164 30 40 JKEB Cc1ccc(-c2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1[N+](=O)[O-] 409306870 QZUQIBLJPRKQQJ-UHFFFAOYSA-N 495.333 5.641 30 40 JKEB CCOc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc(Br)c1O 409385796 KMDUJIOLUUJRSP-BRJLIKDPSA-N 467.275 6.289 30 40 JKEB CC[C@H](C)Oc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531277909 FCNYQIJRTCNXRZ-NUTJXVTOSA-N 486.410 5.741 30 40 JKEB N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Br 1029510 PIIQUNLUHQQGEO-GVAUOCQISA-N 480.365 5.733 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 1816751 JFQBFSAPFWHWCT-UHFFFAOYSA-N 460.046 6.824 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 2073144 FJLKKFSQDZPNNQ-UHFFFAOYSA-N 495.604 6.425 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C(=O)c1ccccc1)[C@@H]2c1ccccc1 2151108 HTAJOPGTGXYFOO-RUZDIDTESA-N 483.011 6.640 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(N(CC)CC)cc2)c2nc3ccccc3nc12 2265745 SVZQASFDZHPLLA-UHFFFAOYSA-N 473.621 6.129 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O 2679457 MPRHHZDBSJHLQK-UHFFFAOYSA-N 461.612 5.659 30 40 JKEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C 3324788 RZCQBYHEWGAITG-KSSFIOAISA-N 482.635 5.076 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 4106892 YHAWSXUJPYSAFY-CVKSISIWSA-N 478.577 5.770 30 40 JKEB COc1cc(/C=C\C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)ccc1O 5808952 ZZNSOJTZSARKIF-PEZBUJJGSA-N 493.588 6.582 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1-c1ccccc1 6474482 HCGKETZCCUQVRB-UHFFFAOYSA-N 497.623 7.685 30 40 JKEB COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)-c2ccccc2C3=O)cc1 8411814 OVRRDMHVTQOFAJ-UHFFFAOYSA-N 483.574 5.633 30 40 JKEB CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Br 8832428 FLJVDWAHALAHNK-AWEZNQCLSA-N 461.425 6.184 30 40 JKEB C=CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(C)c3)oc3ccccc23)n1 8916261 DILZXMYHQJUIEW-UHFFFAOYSA-N 478.961 5.967 30 40 JKEB CCCCc1nc(OCC(=O)c2ccc(Br)cc2)c(C#N)c2c1COC(C)(C)C2 8926193 AQJSPAICCBPSCV-UHFFFAOYSA-N 457.368 5.171 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 8996955 ZVPBGEUJXYYMCB-RUZDIDTESA-N 468.509 5.708 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N 9301408 JSRDAVDOPIOHGL-ARMFNRFLSA-N 493.746 6.270 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9313131 NIDZMDXXMBYRHD-WXTAPIANSA-N 469.537 5.187 30 40 JKEB CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(Cl)cc1 9483263 GJFGOOICPLLQPQ-OAQYLSRUSA-N 451.998 5.310 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(OCc2cccc(Cl)c2)cc1 12402403 YCBIKDFZWKJKOO-MHZLTWQESA-N 458.989 7.141 30 40 JKEB biogenic,in-vitro COc1cc(/C=N/Nc2nc3ccccc3s2)cc(Br)c1OCc1ccccc1F 12463989 XDKDARQYXYOGOV-BRJLIKDPSA-N 486.366 6.232 30 40 JKEB COc1ccc(C(/N=N/c2ccc(Br)cc2)=N\Nc2nc3ccccc3s2)cc1 13633788 RTKTYKIOPFZEDR-LNLWSNHZSA-N 466.364 6.625 30 40 JKEB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 14271530 DDRSHXKETPMINK-KRWDZBQOSA-N 453.677 6.195 30 40 JKEB Cl/C(=C\C=N\N=C\C=C(/Cl)c1ccc(Br)cc1)c1ccc(Br)cc1 16400069 DCZFYBOMAYMYGQ-WVNBFDEUSA-N 487.022 7.128 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(CN2CCOCC2)cc1 16480926 GCGXALQOBBLFAA-WPWMEQJKSA-N 465.391 5.328 30 40 JKEB CCCCCCSc1nc2ccc(N/C=C3\C(=O)c4ccccc4O[C@@H]3OCC)cc2s1 16638396 HBLIJLUAQFUYPE-LULQDDRCSA-N 468.644 6.902 30 40 JKEB CCOc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)ccc1OCc1ccccc1Cl 16689248 OYJOXIAECJUVGT-NDZAJKAJSA-N 456.973 7.812 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc(Cl)c2)nc1-c1ccccc1)c1ccc(Cl)cc1 16751508 VSZDVDFURZLANU-VULFUBBASA-N 467.381 6.815 30 40 JKEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 16890283 HDYDKQHOKXTUCU-UHFFFAOYSA-N 489.622 5.578 30 40 JKEB COc1cccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1OC 18197536 ZPXLVEMAKZDITR-HJPURHCSSA-N 499.592 5.203 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2c(Cl)cccc2Cl)cc1OC 18197999 QRDFSQJWBXVQMM-DMZKTXOQSA-N 471.344 5.018 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)c2cc(OC)ccc21 28182589 CXFGBLANSYTLMF-RAWMCFOBSA-N 477.919 6.658 30 40 JKEB Cc1ccc(Sc2ccc(/C=N/c3sc4c(c3C#N)C3CCN4CC3)cc2[N+](=O)[O-])cc1 32124723 SSUMNNXSWKLTJI-VULFUBBASA-N 460.584 6.436 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccnc1 35164738 IURHLUNKPKSTRX-XMMPIXPASA-N 467.585 5.091 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1F 35896884 OYZJEHJTCBQMOT-NBKNYSPXSA-N 477.583 6.138 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)c2C#N)C1 36613921 YBKMYJXUIMJVON-QGZVFWFLSA-N 474.630 5.459 30 40 JKEB Cc1ccc2oc(SCc3noc(CCC(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)n3)nc2c1 95481920 KLLVBUXVCYZZPR-CQSZACIVSA-N 493.614 5.441 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccc(Br)cc1 97024454 MLSAQUHORLYQBG-HMAPJEAMSA-N 495.398 5.928 30 40 JKEB CCOC(=O)Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(c3ccccc3)CC2)cc1 100218473 UJRTUKDIHGUYAM-ZTKZIYFRSA-N 471.557 5.835 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Cl)c(Cl)c5)nc4c3)o2)cc1 100505877 BRZGDNSBEYCILD-UVHMKAGCSA-N 478.291 7.720 30 40 JKEB CCCCCCCCn1c(SCc2c(F)cccc2Cl)nc2cc(OC)c(OC)cc2c1=N 100912909 BGVIKAUJQVTMQC-UHFFFAOYSA-N 492.060 6.978 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 102724721 WLKVNBKHMKSSKO-MRJHHRETSA-N 452.894 5.052 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102875796 DXBDLTNNHAQFEW-IAMBOQNYSA-N 474.538 5.449 30 40 JKEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102888581 KOHNINSXVPULCW-AYWGPLOBSA-N 496.947 5.450 30 40 JKEB C=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530747 IGZCYJHKCGTUQB-UHFFFAOYSA-N 460.127 6.572 30 40 JKEB C/C(=N/Nc1ccccc1)[C@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104295940 CKJYYVNDXWHQBU-NNDGJHHBSA-N 455.558 5.296 30 40 JKEB Cc1cccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)c1 253578980 ZAHWSEVUFOZRMG-ITJHCTFUSA-N 496.610 6.565 30 40 JKEB CC(=O)[C@]12O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC[C@]1(O)C(=O)C(C)=C2C 257621535 XJXVHMRPDRDXEA-CYDJTLQWSA-N 462.715 6.973 30 40 JKEB biogenic,in-vitro O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 408532157 SOAVYUSUKAUPBI-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1 408900673 ZNOUXAAFXPRTGE-UHFFFAOYSA-N 461.602 5.031 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OC(C)C)c(Br)c3)S2)cc1 408955955 ZELNKKOBXGXHEZ-XDHOZWIPSA-N 461.381 5.527 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)S2)cc1 408962140 GXTBSZHUERFGRP-HYARGMPZSA-N 461.518 5.043 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C(=O)N2C)cc1 408962584 ZNHKGFPDWOALER-CLHPWSKPSA-N 488.565 5.596 30 40 JKEB CCCCCCCCNC(=O)Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 408975067 JMXQZMZXQHMGON-UHFFFAOYSA-N 452.562 6.361 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl 409001352 HXZNPTWPEQJOAR-AQTBWJFISA-N 476.381 6.102 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)cc1[N+](=O)[O-] 409020219 ZZKRECBMFAOAEX-LQKURTRISA-N 491.613 6.944 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1N1CCCC1 409056843 OLNLZBXRXUEPNW-NDZAJKAJSA-N 457.643 6.216 30 40 JKEB C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409160876 JSNPDRUGNJWBGC-SFHVURJKSA-N 494.794 5.324 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1cccc(Br)c1 409173984 OPNKEHDZIBHTCI-SSDVNMTOSA-N 492.398 5.965 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)cc1 409200877 JYFOATZLIPVICQ-IKMQVZDESA-N 453.608 5.360 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1 409213273 UBMVFSGHUYOTHY-VULFUBBASA-N 468.347 6.048 30 40 JKEB CCOc1cc2c(cc1C=Nn1c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c1=O)OCO2 409305629 OAWFWCSPJYXUHH-UHFFFAOYSA-N 487.899 5.473 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 409320014 AVOXDLBZTMOQKR-UHFFFAOYSA-N 471.374 5.123 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1C 409356256 FYGJYERUANZYIG-UHFFFAOYSA-N 471.424 5.550 30 40 JKEB CCOc1ccc(-n2cccc2/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531244929 HUPNCDJONSAJSY-AKBIMGJMSA-N 493.405 5.744 30 40 JKEB CCOc1c(Cl)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531277894 DEMCGPXERAXSKG-CJCQAYSXSA-N 492.801 5.615 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(F)cc2)cc1OC 678701 AZSBGRYVEAOPMI-AFMDSPMNSA-N 479.548 5.156 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 891208 OZYNYLLYZNXAET-AREMUKBSSA-N 458.602 6.025 30 40 JKEB C=C(C)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1240642 IQFSYAFSOAJKNN-LJQANCHMSA-N 480.659 5.114 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N2C)cc1 2165312 DSUQKRFSNWVINM-BDMQEEMLSA-N 477.561 5.644 30 40 JKEB CC(C)CCCC[C@H]1CCC[C@H]2C/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](CC(=O)O)C[C@H]12 5699777 VEQKPFLHRUZVGD-YHXSUCKLSA-N 488.585 6.405 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 6077126 RKRWNVPAMMJTGW-LJAQVGFWSA-N 494.547 7.326 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O 8438395 BBDUNZRBGCITJK-ULJHMMPZSA-N 471.578 6.118 30 40 JKEB O=C(C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(F)(F)F)c1ccc(Cl)cc1 8694809 UGBRELGRBLLNIF-UQQQWYQISA-N 468.844 5.975 30 40 JKEB C=CCn1c(SCc2c(Cl)cccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 8857057 OQOBJOCYEJNMCN-UHFFFAOYSA-N 451.422 8.002 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(OC)cc3)sc2c1 8987900 XBOLZBYSHNEOON-JOCHJYFZSA-N 490.537 5.388 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8988326 FTNDVMYVJMBGAE-FQEVSTJZSA-N 464.930 5.942 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 9008055 XXTRXJXHYOWVIG-FQEVSTJZSA-N 482.895 6.011 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 9088080 KAQHKHONBLNAAU-UGDMGKLASA-N 482.599 7.307 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)cc1 9177639 XXGUIKXUOGBSBB-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)Sc2ccccc21 9234358 VVGGPPBEFRCXMO-MTJSOVHGSA-N 457.776 7.011 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccc(Cl)cc1 9427229 IUSVSVCKIYFLAY-FQEVSTJZSA-N 487.412 5.895 30 40 JKEB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN=C1SCc1cccc(F)c1 11757663 LTLZIBQGRONPTL-UHFFFAOYSA-N 450.379 5.609 30 40 JKEB N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2 12139498 UXGITGYZNSKNBQ-UHFFFAOYSA-N 451.954 6.022 30 40 JKEB Cc1c(C#N)c(NC(=O)CSc2nc3cc(Cl)ccc3s2)n(C[C@H]2CCCO2)c1C 13128168 NCLSIQHDWMXNLA-OAHLLOKOSA-N 461.012 5.150 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)c(C)c1 16729635 XGWMCSKCVLUPQX-HHHXNRCGSA-N 469.581 6.179 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1c(F)cccc1Cl 19898234 WPVAQSLILCRTAV-MQNRADLISA-N 485.939 5.031 30 40 JKEB C=CCn1cc(-c2ccc(OC)cc2)s/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 28114107 MPPMVKCPOVIWHX-RQZHXJHFSA-N 457.603 5.629 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O 32123443 UJCFBCVETQNXTI-IFSURCIMSA-N 464.590 6.521 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1C(C)C 59176521 LTCRBTZDYKAYGL-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cc(Br)ccc3O)sc2-c2ccccc2)cc1 59484292 KPDADLPGSOFLIP-AFUMVMLFSA-N 464.388 6.700 30 40 JKEB C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)ccc1Cl 59947920 UWIICLOPLCWAIT-ZHZULCJRSA-N 490.899 5.447 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCCC2 100391221 VAPDMOKONAVWRW-NUJZUDFISA-N 499.419 7.467 30 40 JKEB Clc1ccc(Cl)c(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c1 100392769 WQIGZVLFSWCDEF-JVCXMKTPSA-N 461.392 7.708 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(O)c3)N(CCc3ccccc3)C2=O)Sc2ccccc21 102140920 KIYGLNKCJWCOBC-SCMILFJUSA-N 473.623 5.999 30 40 JKEB Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102536225 ATXMABUJESEREN-AGGMBTAESA-N 482.414 5.548 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C(C)C)cc1 102731016 HXGXDFHYGUWZDJ-TXTDGAROSA-N 499.607 5.766 30 40 JKEB C(=N/c1ccccc1/N=C/c1ccc(OC[C@@H]2CCCO2)cc1)\c1ccc(OC[C@@H]2CCCO2)cc1 102794351 VNSOJUNJMBLWQP-FIVJPWAGSA-N 484.596 6.303 30 40 JKEB CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(S)c(C(O)(C(F)(F)F)C(F)(F)F)c1 104234165 KMTSNMKHNRGHEY-UHFFFAOYSA-N 498.329 5.897 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@H](O)c1cc(Cl)c(Cl)c(Cl)c1 104320811 WCOCHKWEONQUEY-QHCPKHFHSA-N 464.949 8.703 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(OCC)c1OC 215128054 DPMOMTUUBAPKKA-RGVLZGJSSA-N 461.942 5.851 30 40 JKEB N#Cc1c(NC(=O)CSc2cccc(/N=C/c3cccnc3Cl)c2)sc2c1CCCC2 215723756 GVKIALBYQDXLPA-UVHMKAGCSA-N 467.019 6.028 30 40 JKEB Cc1c(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccc(Cl)cc1Cl 408590864 INKSXPDZJNIBSO-UVHMKAGCSA-N 468.340 6.764 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Br)c3)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 408743364 VXNLOVMZZUIWFG-RGVLZGJSSA-N 497.374 5.656 30 40 JKEB COc1cc(C)c(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1C(C)C 408753102 HSWIVIKKYDYCJS-JAIQZWGSSA-N 473.436 6.398 30 40 JKEB C#CCOc1c(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cccc1OC 408801254 UITGEGSNGVHQKI-PKAZHMFMSA-N 450.604 5.461 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1OCC 408818278 PHPUNVRUVBUPKK-UHFFFAOYSA-N 462.378 5.476 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccccc2F)N(C2CCCCC2)C1=O 408861025 LBQUHJMTKJZPTM-YTFPPIDOSA-N 458.986 6.815 30 40 JKEB CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(C3CCCCC3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408886189 ITMXYHHPAUFQCQ-UHFFFAOYSA-N 498.711 7.680 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cccc(Cl)c2Cl)S/C1=N\c1ccccc1 408910650 XMHUQOZXSSHSAH-ZJLGBDSOSA-N 453.394 7.359 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408910742 HRALSYBSQZYOQN-AGPWXHRDSA-N 486.637 6.987 30 40 JKEB CC/N=C1/S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C(=O)N1CC 408932055 SNIUAWXXYMHLLR-GAGNVJRZSA-N 466.994 5.246 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1OC 408937792 JUZHYRMHFIVFOP-QDOCRILZSA-N 473.016 7.715 30 40 JKEB COc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)ccc1OCc1ccc(C(=O)O)cc1 408967744 UJLVPLAPTYTTJP-FDAWAROLSA-N 477.516 7.136 30 40 JKEB CCOc1cc(/C=N\c2nc3c(s2)Cc2cc(OC)ccc2-3)ccc1OCc1ccccc1 409044948 DRIDXNMBKLANNB-NTFVMDSBSA-N 456.567 6.451 30 40 JKEB CCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409058312 NQTWIHHHKQGMRF-NDENLUEZSA-N 471.376 5.736 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)O 409064176 CHKCKUSQALKDLV-UHFFFAOYSA-N 488.964 5.212 30 40 JKEB Cc1ccc(COc2ccccc2/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 409081506 PSNMUVQQVUHOOR-FHANCIAUSA-N 476.601 7.383 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 409092022 SJGZLXAYIQGXGP-PDGQHHTCSA-N 474.321 5.106 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N/c1ccc(Cl)cc1 409092564 VNIZUHKKZCPCBW-YNJVHSRFSA-N 497.447 7.586 30 40 JKEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1ccc(C)cc1 409092710 WGEXDFLSUUAKEY-PXNMLYILSA-N 465.141 5.415 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C 409105681 NXCMLMNYOOVMRG-OPEKNORGSA-N 477.399 5.384 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 409214221 WXNWUTMKNIHKLT-IPPBACCNSA-N 454.784 8.438 30 40 JKEB Fc1ccc(COc2ccc(Br)cc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409216010 CZEXIKJWAHCFFB-STBIYBPSSA-N 476.345 7.710 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409237092 IXFOQZNOEHPPKE-PXLXIMEGSA-N 472.006 6.493 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(CC)c2C)cc1C(C)C 409287331 UBOCYWZUTQQRJK-UHFFFAOYSA-N 470.617 6.214 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(F)cc2)c(Cl)c1 409295775 RLKVMRHIOYDTLH-UHFFFAOYSA-N 489.978 6.698 30 40 JKEB CCOc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409297144 KEDSZSGSRYARQU-UHFFFAOYSA-N 479.378 5.156 30 40 JKEB CCOC(=O)Cn1c(C)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409302257 CKQSUJXBPQOMTE-UHFFFAOYSA-N 470.573 5.153 30 40 JKEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(I)c1OCc1ccccc1 409367527 DJKIRFZPRHNEAS-UDWIEESQSA-N 496.344 6.091 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N\c3cccc(I)c3)c3ccccc32)o1 409390068 DNUFIXPJHMXLPB-MSXFZWOLSA-N 484.293 5.424 30 40 JKEB CC(C)OC(=O)COc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404988 RWNQWSGUJGATTD-UHFFFAOYSA-N 491.547 5.429 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC)c(OC)c1 1531276281 CIHCJWMLKPRKOC-DHRITJCHSA-N 492.801 5.445 30 40 JKEB c1ccc2c(c1)OCCCCCCN/C(=N/CCc1ccc3c(c1)OCO3)c1cccnc1O2 1615128418 MBFGEJIHYMEILR-UHFFFAOYSA-N 459.546 5.134 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 844580 JKUITKSAURBJBC-XNMGPUDCSA-N 493.534 6.087 30 40 JKEB N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)C[C@]1(c1ccccc1)N=2 2299182 RHYSUBCKZCTIDE-DICHSLLOSA-N 462.556 5.406 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 3100804 VSJAWEYLXAXGGP-UHFFFAOYSA-N 486.406 6.547 30 40 JKEB Cc1ccc2oc(-c3cccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)c3)nc2c1 3211760 CWJSWPXQXXIPFN-JFLMPSFJSA-N 457.327 7.576 30 40 JKEB Cc1cc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c(C(C)C)cc1O 6023531 KXJZROLBEIIAIE-UHFFFAOYSA-N 487.419 5.834 30 40 JKEB Cc1cccc(C)c1OC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 8441031 LNNMKXFJJVRJRL-UHFFFAOYSA-N 450.563 6.602 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 8775521 VVPYPYXWGBINGJ-AREMUKBSSA-N 466.537 5.306 30 40 JKEB Cc1ccc(CO/N=C\Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1 8781969 CPFSCJOSSXSTPW-FEDGQQDLSA-N 482.940 6.287 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8816905 YROPFSSJLCQYHS-IBGZPJMESA-N 466.515 5.288 30 40 JKEB C[C@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)/C=C/c1ccccc1 9209492 DRACRFARLBOXGF-JUABKGMWSA-N 458.513 6.014 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 9272696 VZXQHFBJBCBLCT-IRLDBZIGSA-N 453.966 5.395 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H]1c1ccccc1)c1ccco1 9357889 MEDDXWZLQCLXMM-LJQANCHMSA-N 493.541 5.345 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 9507782 MBDVTIKLFKXNFC-QFIPXVFZSA-N 466.921 5.551 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 9545577 WOQGSENTHGCSRK-UHFFFAOYSA-N 491.979 5.583 30 40 JKEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9846373 RPNLKIKQYKIMJU-LECRTAGSSA-N 481.952 5.452 30 40 JKEB Cc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])cc1 12574830 UHMGJWNFCAOCBB-UHFFFAOYSA-N 460.327 5.211 30 40 JKEB CCOc1ccc(/N=c2\scc(-c3ccc(OC)cc3OC)n2/N=C(\C)c2cccnc2)cc1 12693354 CMQIWFQCNUBXOH-LSMUJTORSA-N 474.586 5.532 30 40 JKEB C=CCc1cccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O 13739557 QGLYMDKUNMJFTL-OAQYLSRUSA-N 487.499 6.465 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 13843003 BTERUVCSXBSHCJ-UHFFFAOYSA-N 490.551 5.916 30 40 JKEB CN(c1ccccc1)[C@@]1(c2ccccc2)C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1ccccc1 15218288 OKDWFVITDKTROR-WJOKGBTCSA-N 474.560 5.713 30 40 JKEB Cc1ccc(/N=C2\C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C/c2ccc3c(c2)OCO3)cc1 17154859 OGKBOVRRLWAICC-WBLQDCGTSA-N 455.543 5.181 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(F)c(Br)c2)cc1 18199342 BGAOENQCYHNCGA-QFIPXVFZSA-N 466.354 5.955 30 40 JKEB Cn1cc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2ccccc21 28182476 MFHOZUXDCDBSSY-MYKKPKGFSA-N 450.321 6.680 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C2=O)c2ccccc21 28182654 XHDMZCUVFAECDX-YSMPRRRNSA-N 467.521 5.708 30 40 JKEB Cc1cc(S[C@@H](C)C(=O)NCc2cccc(NC(=O)C(C)C)c2)n2c(nc3ccccc32)c1C#N 32933204 REZYIXXRTHNHDA-SFHVURJKSA-N 485.613 5.059 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3cccnc3)c2c1 35165219 AJSYVDZPLGSHFN-DEOSSOPVSA-N 487.943 5.046 30 40 JKEB Cc1ccc(COc2ccccc2/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1 35656262 GGEULHZXAWJNLX-LXIZZWGISA-N 458.539 5.506 30 40 JKEB C[C@H]1CSC(=C(C(=O)/C=C/c2ccc(N(C)C)cc2)C(=O)/C=C/c2ccc(N(C)C)cc2)S1 100153865 HLGLZOWIFVGROB-INEZHNDBSA-N 478.683 5.764 30 40 JKEB COc1cc2c(cc1OC)-c1cc(-c3ccc(-c4ccccc4Cl)o3)c(C#N)c(=N)n1CC2 101341957 MLTFJCSYXSFEFI-UHFFFAOYSA-N 457.917 5.660 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc3ccccc23)cc1 102730352 QBMGQZKYOHEQGA-CJJGVWJISA-N 464.521 5.255 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 102932216 BWBQAFRJLJEDDB-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(Br)c3)S2)cc1 408529998 IGIDMUQFGOHDQE-XKZIYDEJSA-N 497.389 6.367 30 40 JKEB N#Cc1c(/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1 408590785 QLAPRSFMXQWSDZ-NDZAJKAJSA-N 478.508 5.981 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc4c(c3)OCO4)c(Cl)c2)nc1 408748381 ACKLFKBCXAAQFZ-GYRAYZOKSA-N 461.261 5.050 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1-c1ccccc1 408779900 NCPSBELLXUFLLN-MOSHPQCFSA-N 452.377 5.748 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(OCC)c1O 408873808 XDTDJZOBTBLUOM-MHKFSNPOSA-N 476.642 6.702 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc(F)cc1 408932102 UBPHSSRNCWWXLQ-LQKURTRISA-N 454.929 5.654 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(C)cc4)c(OCC)c3)S2)cc1 408953387 PDYGRWKJRLZQNG-YZSQISJMSA-N 488.609 6.263 30 40 JKEB CN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409018196 YKGPKTYCKXFLCM-RXJSKKHESA-N 451.729 5.035 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c2C#N)C1 409093282 YNYFKOUJWYFGOX-VMJBBSNPSA-N 466.990 7.133 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)cc1 409104590 FXYGBCSOILUAMC-RWPZCVJISA-N 458.484 6.810 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1cccc(C)c1 409107830 RCXINDKDKLDKDO-CCVNUDIWSA-N 473.451 6.346 30 40 JKEB Cc1ccc(OCCn2cc(C=C3C(=O)c4ccccc4C3=O)c3cc(Br)ccc32)cc1 409125664 AJYIXFCKMHFQAQ-UHFFFAOYSA-N 486.365 6.254 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C\c1cn(CCOc2ccccc2)c2ccccc12)CCCC3 409210326 KBFLUUBNXPGQEC-MWLSYYOVSA-N 468.582 5.253 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2C#N)c1 409288440 HJXQVSPIUDLEBN-UHFFFAOYSA-N 487.357 5.054 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2Cl)cc1 409291943 YZLODZNFNXPPGV-UHFFFAOYSA-N 496.792 5.836 30 40 JKEB CCCCc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409296274 HPNUUJVYRCFKKT-UHFFFAOYSA-N 491.433 6.100 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(OCc2ccc(F)cc2)c1 409298518 OJYVMKMDYNXPOD-UHFFFAOYSA-N 455.533 6.045 30 40 JKEB Cc1cccc(-n2c(C)cc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2C)c1C 409299747 VCDRBIQTINLORL-UHFFFAOYSA-N 491.433 6.189 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 585267770 QXXFZUFNRDMKLV-UVJDKDKVSA-N 492.999 7.422 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(C)cn2)c1C 1531337310 XGCBTOWCBIZPON-RWPZCVJISA-N 492.421 5.495 30 40 JKEB C=C(C)[C@H]1C[C@@H]2c3ccc(OC)cc3CCC[C@@H]2O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O 2037874996 HIUNCJFQNUAGCT-MLNLTJHKSA-N 474.956 6.094 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)cc1 827062 SITSTCIQESTHDP-UHFFFAOYSA-N 492.280 5.363 30 40 JKEB COc1ccc(OC)c([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)c1 1080205 DNIRJUSENHPUBD-SLQAJWMNSA-N 462.549 6.210 30 40 JKEB COc1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2cccs2)/C(=N/c2ccc(F)cc2)S1 1101405 BCIGMWSOEHDIFD-KHUIZHDGSA-N 469.563 5.056 30 40 JKEB COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N(C)C 1105989 CLNYKCSNEBWTDF-HHHXNRCGSA-N 470.569 6.218 30 40 JKEB CC(C)Sc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CC(C)(C)CC3=O)s1 1421934 PLLNJPATVFAXOZ-CQSZACIVSA-N 496.485 6.509 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N[C@@H](C)c3ccccc3)c2C#N)cc1 1806633 NNMMSCROSDSKNI-FQEVSTJZSA-N 479.605 6.265 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 2684689 PZVKOENSZBOWHU-UHFFFAOYSA-N 477.033 5.823 30 40 JKEB Cc1c(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccn2c1CCC#N 3241736 KHDWRSAJGIGHHO-UHFFFAOYSA-N 484.021 5.153 30 40 JKEB C=CCN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccc(Cl)cc2)cs1 3431157 QYJNESOYDRSUMI-UHFFFAOYSA-N 458.967 5.251 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc(Cl)c3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 4108303 GYCNMHWPKGAEQF-KZKDCJJISA-N 490.481 7.300 30 40 JKEB COc1ccccc1N1C2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2)C2=C1c1ccccc1C2=O 8780923 YZAZIUIKCIOBJV-SANMLTNESA-N 461.561 6.550 30 40 JKEB C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNCC[C@@H](Cc3ccccc3)c3ccco3)C(=O)O[C@@H]1C2 8790196 GOLCHXGJBJEBAJ-VUUFLYRVSA-N 463.618 5.113 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8973732 NYAWDMVDAUIFTP-QHCPKHFHSA-N 490.531 6.481 30 40 JKEB COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2CN2CCCCCC2)C1=O 8992311 ILMMQLWFCMZMAD-BKUYFWCQSA-N 458.352 5.156 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 9046425 LNXDXRGLCXNRGP-ZHHPLPSFSA-N 469.025 5.401 30 40 JKEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(Cl)cc1 9301962 GWRGBUFHKHVTFS-OMUKXZKBSA-N 499.047 7.175 30 40 JKEB biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1Cl 9375056 CSWCKYACUTVVJM-OAQYLSRUSA-N 478.372 5.395 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(SCCC)cc2)SC1=S 13689699 RGTLGAUEMWJFEI-JWGURIENSA-N 477.680 6.429 30 40 JKEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2Cc2ccccc2)cc1 13880250 ZETJDCPJVWHGNM-PNJMJVHGSA-N 494.016 5.818 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccs3)c2c1 15920442 SDPYQSHRDQXRFY-HSZRJFAPSA-N 476.529 5.198 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 16734395 DWXVBOLZSUELSQ-VWLOTQADSA-N 489.524 5.030 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 18067388 MTHOMJKKJPYPHK-ZQDHAPQSSA-N 491.584 5.113 30 40 JKEB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(CCC#N)c4)c3N2)cc1OC 18210269 ZCTSHQSVWSTDNY-SIKLNZKXSA-N 499.493 5.269 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1F)[C@@H]2c1ccccc1 20503299 QGKKKJDZARJXIA-MUUNZHRXSA-N 469.560 6.081 30 40 JKEB COc1ccc(-c2cc(-c3cccs3)nn2-c2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1 26966929 OHTQRSQDPBYCTQ-UBKPWBPPSA-N 480.564 7.312 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 33787576 ROYPSNAIRNKYSB-OAHLLOKOSA-N 461.418 5.863 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)S2)cc1 35078134 TVTBGFFDPJTDIG-XKZIYDEJSA-N 462.531 5.293 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3ccccc3)c2c1 35164030 QDMKLWGCRSPTMA-ZRAZOOHCSA-N 478.548 5.397 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1 35164509 FEJYDYYOPCJZTJ-AREMUKBSSA-N 480.624 6.005 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@H]2c1cccc(Cl)c1 44859153 FGVKPFVBKSALDA-QFIPXVFZSA-N 464.928 5.586 30 40 JKEB Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(O)=N/O)cc1 73240866 IFSUDRKRFIOLEE-UHFFFAOYSA-N 494.232 5.091 30 40 JKEB CC(C)COC(=O)[C@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@](C)(O)C[C@H]1c1ccccc1 100249719 JVOVXAZRZDOUNA-PJTABGFUSA-N 482.624 6.024 30 40 JKEB O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N1C1CCCCC1 101043126 HXTJMLJUPFVEBK-RWNPKEDZSA-N 455.026 5.096 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)cc2)c1 102733206 IZGDIWXIHSGSTG-ONQGDUAMSA-N 495.531 5.495 30 40 JKEB CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1O 109502966 WVQVVKCDFGACEE-OPEKNORGSA-N 487.737 6.471 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc4ncccc34)n2)cc1 215674088 MOMLIEQEQIIZFX-UHFFFAOYSA-N 494.498 5.927 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1 226341686 RGDXWQKQDWPNKP-ZHACJKMWSA-N 457.751 6.577 30 40 JKEB COC(=O)c1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 408532796 OZVADOIWXARZKO-QFVKKHJYSA-N 483.376 6.589 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)c1 408543317 OUBRLZKWFIOJQS-DBFSUHOCSA-N 496.445 5.849 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1ccc(OCc2ccccc2)c(Br)c1 408749996 VZAJGECINJVQMC-FYJGNVAPSA-N 499.817 6.573 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)NC2=O)c2ccccc21 408819127 ZQOGQCIBLYUNTO-CFRMEGHHSA-N 478.533 5.151 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OC(=O)c4ccccc4)c(Cl)c3)S2)cc1 408894983 LKCBOVZCCJZRTC-MOSHPQCFSA-N 483.376 6.413 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)S2)cc1 408955094 WBTGRVJUDVTWCC-MFKUBSTISA-N 485.565 5.436 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)c2ccccc21 408968583 ABGUNLJKRYGEGN-UCQKPKSFSA-N 470.454 5.910 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)SC1=Nc1ccc(N2CCCCC2)cc1 409023456 MYEWYXJYEUUOTL-CIYPEPIYSA-N 482.609 6.432 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 409056647 SMOZIOVAKJGIJS-LGJNPRDNSA-N 485.396 6.010 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)ccc1OCC(C)C 409061131 VWWQIDILYGWKMM-IKMQVZDESA-N 468.575 5.442 30 40 JKEB CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(Cc3ccc(OC)cc3)C1=O)OCO2 409093887 BLYFLDCCPMHZEL-LAGGTETHSA-N 488.565 5.627 30 40 JKEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N\C2CCCCC2)N1C1CCCCC1 409096207 JSARNGTZEGBLBH-SIDNSYPESA-N 453.652 5.461 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccc(Cl)cc3)cc2Br)C1=O 409131564 JUSBAIRXVWUKIZ-VCHYOVAHSA-N 491.769 5.159 30 40 JKEB COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccccc2)cc1 409143926 NMCFTPSGZQHBTJ-UHFFFAOYSA-N 475.504 5.174 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)cc1 409202906 UFTCKBGAYAHTOV-AFUMVMLFSA-N 473.208 7.104 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1 409217879 XXFZBQAUCMDLIX-LQKURTRISA-N 476.370 6.949 30 40 JKEB Cc1cccc(C)c1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409275024 HGYNXQRTSBTSKA-UHFFFAOYSA-N 463.379 5.374 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C 409279389 HLGHONCGGFKAEB-UHFFFAOYSA-N 456.384 5.590 30 40 JKEB CC[C@H](C)n1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409282686 HOZNBOFCWSFYQH-INIZCTEOSA-N 465.395 6.090 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(C=Nn3c(CC)nc4ccc(Br)cc4c3=O)o2)cc1 409284186 UFNVMXVXACVLTA-UHFFFAOYSA-N 494.345 5.040 30 40 JKEB CC[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409285446 XEAACITXZCOURS-HNNXBMFYSA-N 472.383 5.351 30 40 JKEB CC[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409306965 RJOCNYDHOYXJID-CQSZACIVSA-N 490.829 6.169 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)C 409315069 MYYCTVAPQTVFQO-UHFFFAOYSA-N 472.383 5.180 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)cc1 409316291 LZAHFFMPXGKDQT-UHFFFAOYSA-N 455.400 5.230 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)CC)c1 409323617 OSQFWGRVECHWEU-JKSUJKDBSA-N 456.384 5.732 30 40 JKEB COc1ccc(-c2n/c(=N/C(=N/c3ccccc3)c3ccccc3)sn2-c2ccccc2)cc1 2066280 PANOLHMROKEUMI-PXMCFFCXSA-N 462.578 6.289 30 40 JKEB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2418726 CSCIJOMLQFTJCO-JOCHJYFZSA-N 474.007 5.455 30 40 JKEB Cc1nc(SCC(=O)N(CCC#N)c2ccccc2F)c2cc(-c3ccccc3)sc2n1 3303212 XWLOWHPLMOZYJJ-UHFFFAOYSA-N 462.575 5.845 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1cc(Cl)ccc1C 8396613 UYIVAOARXDHKEZ-XIEYBQDHSA-N 488.798 5.725 30 40 JKEB COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN(CC(C)C)CC(C)C)c3ccccc23)cc1 8430678 GIOGHQHHSYLEQT-FHWWYNCCSA-N 462.634 5.521 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 8711628 NAERPBOLZDMKDH-VUDXFGETSA-N 467.900 5.505 30 40 JKEB COc1ccccc1NC(=O)/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 8758797 JGANLUXOQJKJBV-UHFFFAOYSA-N 491.983 5.069 30 40 JKEB Clc1ccccc1CN/N=C/c1ccc(OCc2ccc(I)cc2)cc1 8811817 QPMCXRGPWXCLTQ-ZMOGYAJESA-N 476.745 5.647 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1 9045142 VBPINNSXWGCHEB-IBGZPJMESA-N 466.515 5.288 30 40 JKEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2nc3ccc(F)cc3s2)c1 9167898 HPSWDPLLGOSAOF-UHFFFAOYSA-N 462.531 5.290 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)nnc1-c1ccncc1 9171520 JWSOZUCIDRXQJL-UHFFFAOYSA-N 463.632 5.224 30 40 JKEB Clc1ccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)cc1 9196827 HTOLSFVFKFSFTA-KBKYJPHKSA-N 454.184 7.003 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 9270728 QXJVELDPJUWENR-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 9380315 SXQGAXJTTOCVAK-VWLOTQADSA-N 465.590 5.207 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(F)cc4)c3C)C1=O)cn2C 9422273 CWSLJIYKGSFWLJ-WYMPLXKRSA-N 457.457 5.470 30 40 JKEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)cc1 9846365 ZLLAYSQXWCXNRI-MLNTVTBVSA-N 473.598 5.288 30 40 JKEB O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 12375815 STHQIMCZKDTVNE-PIDRKRQWSA-N 456.954 7.409 30 40 JKEB CCn1c2ccccc2c2cc(/C=N/Nc3nc(C(Cl)(Cl)Cl)nc4ccccc34)ccc21 12524043 XZOPQSCYQGSIRA-CCVNUDIWSA-N 482.802 7.030 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 12661394 QSRSDKWPHVFOLI-QCWLDUFUSA-N 490.487 5.018 30 40 JKEB biogenic C=CCn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1C1CCCCC1 13148698 FJLMPXUOKXPTEZ-UHFFFAOYSA-N 460.401 5.617 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC 13568645 JJIQQWHXLJHAQO-CRYYWNKWSA-N 456.542 5.692 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14408066 MDBXYTAAURBRPP-JJUJOOSHSA-N 486.571 5.855 30 40 JKEB COc1cc2ccc(/C(C)=N\N=C(\C)c3ccc4cc(OC)c(OC)cc4c3)cc2cc1OC 16951651 FAFCNLUBLDFQKJ-LZUTUTKMSA-N 456.542 6.261 30 40 JKEB C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)cc21 19820181 MNKONYSTZXXWKL-UHFFFAOYSA-N 481.577 5.492 30 40 JKEB Cc1sc2ncnc(N/N=C/c3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCCO4)c2c1C 25422741 YJWOYFOZKAPUFV-VFLNYLIXSA-N 482.569 5.378 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1 26456533 DKRLPGAJVJPKQV-AVRWGWEMSA-N 473.960 5.637 30 40 JKEB COc1ccc(N2CCN(C/C(=N/OC(=O)c3cccc(C(F)(F)F)c3)c3ccccc3)CC2)cc1 32914615 PHMACSOTHOSEQO-GDWJVWIDSA-N 497.517 5.097 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164207 MRNCXUAHEDNRBB-VWLOTQADSA-N 486.593 5.621 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2cc(Br)c(O)c(Br)c2)c1 38182138 FCUFHYJNKGVMCI-YAXRCOADSA-N 494.921 5.044 30 40 JKEB O=C1/C(=C/c2ccccc2)CCC[C@H]1[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 55103864 ITHYDABYXATOJU-GDRVNBLGSA-N 457.957 5.527 30 40 JKEB COc1cc(OC)c(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc1Br 59224246 AKMMUYSJCVBGNN-IDUWFGFVSA-N 467.772 5.320 30 40 JKEB O=S(=O)(O[C@@H](c1ccccc1)[C@@H](OS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1 68569594 YFSAOGHETCWAAA-UIOOFZCWSA-N 494.590 5.280 30 40 JKEB O=C(/C=C\c1ccc(OCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)c1ccccc1 68592006 AQPZRWUYAYIVFJ-MGAWAESESA-N 474.556 6.937 30 40 JKEB CCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1 97959789 MOKHTFRSVWJOBP-JJBJMVQMSA-N 465.663 6.153 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1 100909835 XDXMNCYFOMQSNQ-JWGURIENSA-N 469.628 6.530 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c(C)c1 102707612 OPYPNRBAVKOSDN-ZHHPLPSFSA-N 462.571 5.252 30 40 JKEB CCCCCCCC(=O)c1ccc(OCC(=O)Nc2cccc(I)c2)cc1 102800953 QQGLMUCDTLZCRT-UHFFFAOYSA-N 479.358 5.852 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 102861427 DELVOILYONTXAL-SBXHHDGASA-N 485.024 5.236 30 40 JKEB CCN(Cc1ccccc1)c1ccc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 102957468 COGSECPLCTYTJK-AJBULDERSA-N 461.634 8.049 30 40 JKEB COc1ccc(/N=C2\S/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2CCCn2ccnc2)cc1 105801217 CNJURPYNZHZQQJ-RVOSABIYSA-N 497.964 5.148 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1cccc(C)c1 408591188 IXXSQONCGHPEHR-DHRITJCHSA-N 485.334 5.804 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408819430 SBVUWFBKCHVWQL-QRVIBDJDSA-N 478.404 6.888 30 40 JKEB COc1cccc(/N=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)c1 408822191 APYZGJBUYKJFQX-OGLMXYFKSA-N 495.000 6.083 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1ccc(F)cc1 408860000 XALGKVZHMVMNRV-XKZIYDEJSA-N 452.482 5.444 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)c(C)n1-c1cccnc1 408860745 DEDMCCBGOHMAQL-YAOYXFJNSA-N 470.642 6.672 30 40 JKEB O=C(NCc1ccc(/C=N/c2ccc(Cl)cc2)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408867941 KSRZNTKPYMDUIK-YSURURNPSA-N 450.709 5.245 30 40 JKEB CCN1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)S/C1=N\c1cc(C)ccc1C 408910359 KHOAAHFUXZYORR-KQDKSACUSA-N 492.644 7.660 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N\c1ccc(C)cc1 408910606 HDSNTGMVWDCFDW-VZHCSDJFSA-N 474.582 6.444 30 40 JKEB CCCN1C(=O)/C(=C\c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S/C1=N\c1ccccc1 408912281 PRSBVUWDJRXJOX-NWNLVCTKSA-N 483.612 7.151 30 40 JKEB Cc1cccc(Cn2cc(/C=C3/S/C(=N\c4ccccc4)N(C(C)C)C3=O)c3ccccc32)c1 408912444 QLMRPHZCMXLCQM-KWUUABPOSA-N 465.622 7.010 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)c(Cl)cc1OC 408932971 GDTJTCVHEKNCSB-LGHZWSLZSA-N 476.982 5.006 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(OCC)c1OCC 409036880 BYLPNGLWCZAMOF-XNTDXEJSSA-N 480.433 5.714 30 40 JKEB C#CCOc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OCC 409080062 DEDWVFPHRDKYAT-AGPWXHRDSA-N 482.605 5.770 30 40 JKEB CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2 409080710 JCZTYMCIGCDNIV-BEBKROGQSA-N 460.643 7.301 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(Cl)cc1 409081281 PIYRADPMJGGZGI-PDIQUHFFSA-N 481.799 5.831 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccc(F)cc1 409091551 VCDVUWOBPKWNBS-ORBVJSQLSA-N 498.274 6.036 30 40 JKEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409140452 DSQLKUZXHPSIBM-RQZCQDPDSA-N 467.736 5.313 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OCC)c2)cc1 409208435 BQLLOBUOBDXELM-JFLMPSFJSA-N 488.809 7.230 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCc1ccc(C)cc1 409214886 YIBCXITYUHRBTI-MFKUBSTISA-N 471.338 6.328 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)S1 409241946 ZLKZFFQCYUTDFJ-ZMOGYAJESA-N 475.976 6.682 30 40 JKEB CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409288856 CEKXTALWCMJIEG-UHFFFAOYSA-N 493.745 5.125 30 40 JKEB N#Cc1ccc(/C=N/c2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)cc1 409333347 JBGCRYYHRSJAHE-VVEOGCPPSA-N 461.433 5.565 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4cccc(Cl)c4)cc3)c3ccccc32)o1 409394002 UFGWJKACLIPVAC-OKCVXOCRSA-N 484.939 7.266 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cc(Cl)ccc2C)o1 1531317777 SYKSOMAEOWGIHB-ZKJHFGPLSA-N 498.808 6.777 30 40 JKEB O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl)Nc1ccccc1 665806 AXRZWBCVHZSWQV-UHFFFAOYSA-N 476.960 5.059 30 40 JKEB COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 717664 GGPVWUFBIMLXHP-BVZFJXPGSA-N 463.599 5.604 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)cc1 726443 ZAFUSADLPZKTGQ-UHFFFAOYSA-N 486.251 5.302 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 1414711 VYRXPCYFGROXPJ-MHZLTWQESA-N 496.563 5.315 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC 2088326 SXTMYIHRXFYEHJ-JMQGSBJISA-N 484.640 6.760 30 40 JKEB C=C(C)Cn1c(SCc2ccccc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2221165 KFFUHDOTOKYOON-UHFFFAOYSA-N 456.655 6.845 30 40 JKEB COc1ccc(C2=C(/C=N/c3ccc(C)c(C)c3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC 2266917 LXUBPGJCSPDKTR-WIMYSIFGSA-N 489.615 7.967 30 40 JKEB C=CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2279594 OIRIKAVQRGSORK-UHFFFAOYSA-N 484.625 5.592 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(Br)s3)C(=O)N2c2ccc(C)cc2)cc1 2740405 UQFZIPHSXWLUFN-ZZSQQICMSA-N 469.429 6.936 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2C)c1O 3043324 GWXPAHOSWRZCBA-BRJLIKDPSA-N 451.320 6.339 30 40 JKEB Cc1nc2nc3c(c4c(C#N)c(N5CCCCC5)nc([nH]1)c24)CC(=O)N3c1ccc(C(C)C)cc1 3319707 GRGMIIGOVWTCEB-UHFFFAOYSA-N 465.561 5.021 30 40 JKEB CCN/C(=N\c1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 8430132 DNNXPKMMPDAJBR-KRWDZBQOSA-N 480.815 5.073 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N\Nc3ccc(I)cc3)o2)cc1 8452130 DAAUIIPLTWHWOM-XKZIYDEJSA-N 460.271 5.174 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)O/N=C2/CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 8781822 GGTADLAAPJFJSF-FGLUDEAJSA-N 475.523 5.220 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Br)cc2)no1 8894814 TYDQMNOZCYDQGH-NRFANRHFSA-N 497.345 5.316 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 9275652 JQPBGJJMADCGNS-NRFANRHFSA-N 490.512 5.236 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)cc1 9355630 SMKUDUIHMPNUQC-UHFFFAOYSA-N 461.490 5.304 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 9419263 MQLKFGGNNIBZEY-QRVIBDJDSA-N 454.931 5.847 30 40 JKEB O=C1C=C(Nc2ccccc2)/C(=N\c2ccccc2)c2c1oc1ccc(Nc3ccccc3)cc21 12524010 AQSQOMOXJJBSQJ-XPXRSFDGSA-N 455.517 7.490 30 40 JKEB Clc1ccc2c(N/N=C/c3c(-c4ccccc4)n(-c4ccccc4)c4ccccc34)ccnc2c1 12562193 RAMFGHPJNTVOCP-FMFFXOCNSA-N 472.979 7.945 30 40 JKEB C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2scc(-c3ccc(C)cc3)c2c1=O 13057777 VJNKGSWEQRSUCN-UHFFFAOYSA-N 486.622 5.228 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1O 13549478 KURBZVGKTLKIMV-QHCPKHFHSA-N 459.546 5.104 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c(OC)c1OC 13567885 VZLSQCNXFJYJDF-HNNXBMFYSA-N 475.463 5.259 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 13570604 LKZKYSHBYODNQQ-VWLOTQADSA-N 479.617 5.552 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 13573888 NAUSHFTXEUCRMY-UHFFFAOYSA-N 481.533 6.476 30 40 JKEB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(C#N)c1C 14279064 TYEMVLVQSRHZMP-FNORWQNLSA-N 475.353 6.324 30 40 JKEB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1 16741244 DXNAAXSHDDHLHR-XYGWBWBKSA-N 466.493 5.341 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)N1c2ccccc2Sc2ccccc21 16956556 BONOZTUZIIWFQU-UHFFFAOYSA-N 493.439 6.525 30 40 JKEB aggregator COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 19881118 DNUFETBHRMAFEB-BTYSJIOQSA-N 495.575 5.506 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 20436417 KTEJLYAQYYVIEV-XMMPIXPASA-N 485.024 5.295 30 40 JKEB Cc1sc2ncn(/N=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)c(=O)c2c1C 20933030 MDTUIJXVCQBQTK-XODNFHPESA-N 465.538 5.556 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccn1-c1cccc([N+](=O)[O-])c1 24543274 CLBJLFFOKMSWED-NDEPHWFRSA-N 463.537 6.739 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccco3)CC2=O)N1 26456495 ZHZMUWOYSVLTJJ-NSYGIPOTSA-N 457.505 5.122 30 40 JKEB N#Cc1ccc(CSC2=N/C(=C\c3ccco3)C(=O)N2c2ccc(OC(F)F)cc2)cc1 33504057 OOOMHOMGBCWQJH-NDENLUEZSA-N 451.454 5.430 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 33731503 TWFBSKDPKVRQQC-BIEDDHLVSA-N 479.665 7.171 30 40 JKEB CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc1 59720506 PZGYVPXTHWRAMR-ZXAKHJNPSA-N 495.088 7.954 30 40 JKEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)c1 83316865 OIVWMVZXBWDRRB-NHDPSOOVSA-N 466.946 5.675 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc4ccccc4c3)N(C3CCCCC3)C2=O)Sc2ccccc21 100201282 GTDBFCWCFFQNPG-BZUZNSEFSA-N 485.678 7.537 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1O 100517797 SNADGDZNWUFUOY-RPPGKUMJSA-N 485.765 7.074 30 40 JKEB C=CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N/S(=O)(=O)c1ccc(F)cc1 100972593 GEWXYKHBMZIZEY-IMVLJIQESA-N 494.569 5.051 30 40 JKEB O=C(O)CC12C[C@@H]3C[C@@H](C1)CC(c1ccc(/N=C/c4cc(Br)ccc4O)cc1)(C3)C2 101132778 VPFNYCBSAUJYRW-SVGXVRIQSA-N 468.391 6.218 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102611750 RRIVMHJYIHZOJN-MRJHHRETSA-N 482.414 5.548 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 102797419 AHTFLIIBAIUIOD-ONQGDUAMSA-N 492.531 5.504 30 40 JKEB O=C(CN1C(=O)/C(=N\Nc2ccccc2C(F)(F)F)c2cc(Cl)ccc21)Nc1ccc(F)cc1 102957382 QEWVQFDHZOVSIM-YQYKVWLJSA-N 490.844 5.299 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N\c3ccc(Br)cc3C)c3ccccc32)c1 408543640 PPDISWKMZBFCHN-VYYCAZPPSA-N 461.359 6.298 30 40 JKEB COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1OC 408548646 KKEXVSMACWGQKE-RKGFUWKLSA-N 497.620 6.340 30 40 JKEB C=CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccccc1 408567091 GKGKQMRNLVWKIL-IBGZPJMESA-N 475.368 5.013 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCc1ccc(Cl)cc1 408749588 HTXLLJKHRDVGCN-ZMFRSBBQSA-N 452.898 5.405 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc(Br)cc1 408750615 PKWCYQKSGGNNPN-VROXFSQNSA-N 491.729 5.439 30 40 JKEB COc1c(Cl)cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1Cl 408759135 YIYLORZZLHRFDG-NVNXTCNLSA-N 486.218 6.273 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)O)cc4C)c3C)S2)cc1 408764127 LIRCMZGUJVPSKN-UCQKPKSFSA-N 459.571 5.555 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc(C)c([N+](=O)[O-])c3)c2C)ccc1I 408778210 QZUAWXHVPSBNFE-FMCGGJTJSA-N 473.314 5.974 30 40 JKEB Cc1cc(/C=N/c2cccc(Br)c2)c(C)n1-c1ccc(I)cc1 408781998 GCOZWVVABZFPDW-WSDLNYQXSA-N 479.159 6.212 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408797710 SZOJHEDXOMNMJE-NRFANRHFSA-N 476.326 5.451 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 408798203 VFICOQUEXDALBH-VWLOTQADSA-N 451.522 5.315 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(C)c1 408893412 BPLVYQUHPUMOKU-UHFFFAOYSA-N 492.015 6.327 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408909885 ISTDOTXOBLJIPV-KBYIAWMASA-N 476.573 6.346 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 408931099 HDQFFOWUFQIMNU-JVWAILMASA-N 481.936 5.423 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccc2ncccc2c1 408961098 RAJZBGVEYZEPMB-DFZXFXTASA-N 495.560 5.746 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC 408966591 PHYQSZHBDPTLNL-HWQJWEFDSA-N 451.375 6.071 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1OC(C)=O 408977331 VKZNBHROXSXRSW-JXKYSLRESA-N 474.538 5.438 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc([N+](=O)[O-])cc3)c2C(=O)NCc2ccco2)C1 409076432 BBRCUNAKWDPRNH-MWQSPYHUSA-N 465.575 6.081 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O 409172116 HWBUAUULIULAOC-UDWIEESQSA-N 464.344 5.348 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2cccc(C)c2C)cc1 409202966 TXQJISRHOXXUSH-ZVHZXABRSA-N 458.377 5.893 30 40 JKEB Cc1ccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)cc1 409210142 FAVDKMQEOIMKKJ-WKULSOCRSA-N 450.416 7.618 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409215405 YDDYEEKAWILROP-UVHMKAGCSA-N 458.341 6.728 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1ccccc1 409216123 FKXVNTWYVXVAHS-VULFUBBASA-N 467.363 5.843 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409216558 MESSBZJWXWICLB-XODNFHPESA-N 462.804 7.992 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCC(=O)Nc1ccccc1 409259310 YGRBCXAPLUDKSL-UHFFFAOYSA-N 499.607 6.104 30 40 JKEB Cn1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409286478 WIBOQYWYVBAESE-UHFFFAOYSA-N 497.352 5.946 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c([N+](=O)[O-])c1 409303764 OKUNDHPECLODFW-CQSZACIVSA-N 487.354 5.079 30 40 JKEB Cc1ccc(COc2cccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)c2)cc1 409305751 NXBDSEFKLVKXHO-UHFFFAOYSA-N 490.401 6.052 30 40 JKEB COC(=O)c1cccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)c1C 409384840 FGEVYWAQCQVKLU-LGJNPRDNSA-N 450.560 5.578 30 40 JKEB CCOC(=O)COc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404202 OPNNUCMFMRLRNI-UHFFFAOYSA-N 477.520 5.041 30 40 JKEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3ccccc3OC3CCCC3)CC2)n1 585295287 SXOPIAXXGVPGKE-UHFFFAOYSA-N 468.605 5.496 30 40 JKEB Cc1ccccc1-n1cccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531124396 GGPOTJYECJMMQC-YSMPRRRNSA-N 463.379 5.438 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1)c1cccc(Cl)c1 2062609 XNMLGKVDXVMGAU-STBIYBPSSA-N 485.927 6.548 30 40 JKEB C=CCn1c2ccccc2c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)nc21 2751202 WXWARRHXIQFWEW-UHFFFAOYSA-N 481.606 6.087 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/N=C(c3cc(Cl)cc([N+](=O)[O-])c3)OC2=O)cc1 3259435 JOAQBTDUQIIVNA-LPYMAVHISA-N 456.926 6.332 30 40 JKEB C=CCn1c(SCc2csc(-c3ccc(Cl)cc3)n2)nnc1-c1ccccc1OC 3410803 ZPGIAYXQLTVUBN-UHFFFAOYSA-N 455.008 6.209 30 40 JKEB C[C@@H](/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C1CCCCC1)c1ccccc1 4108300 RWGFKHKLUCIBAK-FIYFLHCVSA-N 484.090 7.076 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 6015283 DTHMEEBZSAYPIA-QHCPKHFHSA-N 485.411 6.245 30 40 JKEB C=CCn1c(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)c1-c1ccccc1 6181436 TWBYWIQSYRLSNN-UHFFFAOYSA-N 482.527 6.396 30 40 JKEB 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 6232716 QGWDYPREORDRIT-BUWCWVNJSA-N 468.678 6.621 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 6472056 KPOMMKGGARAFJI-WNMDNWPKSA-N 483.634 5.635 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1ccc(F)cc1 8431715 IFXIURRFLOXDPW-MUUNZHRXSA-N 488.990 6.865 30 40 JKEB N#C[C@@H](c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)c1ncc(C(F)(F)F)cc1Cl 8781654 FPZFPHVRDUAKQW-KRWDZBQOSA-N 451.231 6.282 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3ccc4c(c3)OCO4)C3=C(CC(C)(C)CC3=O)N1CC2 8876271 AUKDOVSWGRJZLV-IBGZPJMESA-N 459.542 5.072 30 40 JKEB biogenic Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 8914805 RTOUOOJGNVZDCT-XMMPIXPASA-N 485.024 5.213 30 40 JKEB CCOc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 8916344 MSLFHIPYNMQIMS-MUUNZHRXSA-N 499.651 7.478 30 40 JKEB O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 9088717 HULFCYOWNIPCEB-FQEVSTJZSA-N 479.286 5.140 30 40 JKEB Cc1ccc(C)c(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)c1 9264463 BKXNQHFLFHMALF-ZVHZXABRSA-N 490.588 5.009 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 9292118 ZVHKFCCRDABMLW-OYLFLEFRSA-N 498.560 5.417 30 40 JKEB CCOc1ccc(/C=N/OCc2cccc(CO/N=C/c3ccc(OCC)c(OC)c3)c2)cc1OC 9453687 CIZDSEMTRXVGEL-YAGSLNJISA-N 492.572 5.603 30 40 JKEB C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1cccc(OCc2ccccc2)c1 12467533 PLYPCLDRALUXOL-JDCMOKTRSA-N 459.593 5.987 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCC[C@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@H]12 12659910 RFDKIHZDUCQJAN-XKNFLXBESA-N 495.704 5.816 30 40 JKEB COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 16189623 JLWPHRZIVVZZJI-NSOVKSMOSA-N 468.984 6.572 30 40 JKEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nc(O)c32)cc1 17041235 ABSRVIXYZCMGNV-FQEVSTJZSA-N 463.990 6.001 30 40 JKEB CCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 18244430 LGLOCJGYXKXHLL-VWLOTQADSA-N 478.589 5.656 30 40 JKEB N#Cc1c(/N=C/c2cc(Br)ccc2O)sc2c1CCN(Cc1ccccc1)C2 19720343 MVOXVPMYOSWABT-BRJLIKDPSA-N 452.377 5.397 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 19892355 DVVNTCYYPQKXNA-UZTOHYMASA-N 493.575 5.548 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1F)[C@H]2c1ccco1 20503305 VEACSASEUNKKTP-SANMLTNESA-N 459.521 5.674 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(C(=O)c2ccccc2)CC1 33011659 AVDVHABTNOAWKJ-UHFFFAOYSA-N 488.931 5.001 30 40 JKEB Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc(C#N)cc4)c4ccccc34)N(C)C2=S)cc1C 39556658 QUATXGDMAANKGF-DICXZTSXSA-N 476.605 5.783 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)S/C1=N/c1ccc(C(=O)O)cc1 97464858 CDUSNCXXAXWKLF-ZQQCWGMFSA-N 462.502 5.337 30 40 JKEB CCCCCCCOc1ccccc1/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 100171824 HQUIWTNGPRVQEU-YYADALCUSA-N 483.568 6.779 30 40 JKEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1 101069799 MSSBUFLFOIVJLF-MRJHHRETSA-N 482.761 6.037 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1cccs1 102872529 UEVHKAFLJGAASL-SELCWUDQSA-N 470.934 5.777 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102924755 RFVZXECDESZGRG-BUANBSPESA-N 470.550 5.548 30 40 JKEB CCCCCCCOc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1 103622400 DXWMVUKMYAYBHH-PCLIKHOPSA-N 472.452 7.368 30 40 JKEB CCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(C(=O)OCC)cc2)n1C 104110405 OVWDNHCSXWXPJO-UHFFFAOYSA-N 456.671 6.986 30 40 JKEB C#CCOC(=O)c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1 226340044 FDYQSJVLQSCYKE-UHFFFAOYSA-N 458.533 5.234 30 40 JKEB C[C@]12C/C(=C/c3ccc(Br)cc3)C(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253498497 QMMSIRATOMZWML-VGPFVZACSA-N 457.452 6.415 30 40 JKEB COC(=O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)C1=C(O)C3 263609167 UTGJLVRYERPPGB-STUURKDFSA-N 458.639 5.671 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Cl)ccc1OCc1ccccc1Cl 408529544 IMXLHCUKVCHDFS-MTJSOVHGSA-N 489.811 7.117 30 40 JKEB CCCCCCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC 408539823 JYKUIWCLGCQXKK-XSFVSMFZSA-N 479.429 6.853 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1F 408595283 LUYYFCVPDBEAFG-UHFFFAOYSA-N 465.579 5.433 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(F)cc1 408779503 FUPZILFVJOUJNU-ODLFYWEKSA-N 460.361 6.432 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1cccc(C)c1 408843183 DXOJMIJPVKZXMM-DMDNQVQLSA-N 471.420 5.597 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4C#N)cc3)S2)cc1 408897003 PQFIFAFVCAKVCT-UUYOSTAYSA-N 456.483 5.459 30 40 JKEB COc1cccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)c1OCC(C)C 408915003 WNTKTEODOYEXKM-WZNPNLAZSA-N 478.658 6.975 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc1OC 408935862 DWSVJQDZSSYANG-NSBSDQOHSA-N 487.043 8.023 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OC(C)C)c(OCC)c3)S2)cc1 408950052 DGDGARPXRJLHEH-DEDYPNTBSA-N 460.983 5.816 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1cccc(C(=O)O)c1 409058811 LJHYJNHRYUIKTN-XHFTXJRRSA-N 477.498 5.485 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)c1 409072293 BOYAPDMHIVKAIM-UVHMKAGCSA-N 474.439 5.644 30 40 JKEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409074920 OIJOYUWOCDTOEZ-DHRITJCHSA-N 454.866 5.675 30 40 JKEB CCn1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409093356 ZAMGMBPICHZFBS-KUVSIYKGSA-N 487.669 7.147 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O 409102231 VLCMSVPPOYZBDA-UDWIEESQSA-N 464.370 6.193 30 40 JKEB CC(C)(C)c1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(C(C)(C)C)c1O 409135293 YENGBUKFXWCJEP-UYRXBGFRSA-N 471.022 6.041 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1ccc(Br)cc1 409217362 PLUDOVLEKCZERT-DHRITJCHSA-N 489.207 6.858 30 40 JKEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OC(C)=O 409288272 FPPXLDMUCSYMQB-UHFFFAOYSA-N 495.457 5.289 30 40 JKEB CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409300031 WRQSFTLRPMPJGN-UHFFFAOYSA-N 472.383 5.136 30 40 JKEB CC[C@H](C)Oc1ccc(Cl)cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409316401 QAJCIGYPHITUAM-CABCVRRESA-N 490.829 6.385 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(OCC)c1OCC 409339154 SHBYPKOZPGNTKY-CJLVFECKSA-N 468.644 5.684 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccc(Cl)cc1 409358136 KEEWSZXMGARDOF-UHFFFAOYSA-N 491.842 5.895 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)c(Br)c1 662223 BAJRJYLIVXEMAQ-UHFFFAOYSA-N 482.359 5.151 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 812922 FVGBKSWUZOADTE-HSZRJFAPSA-N 467.949 5.290 30 40 JKEB biogenic C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OC3CCCC3)c1)N(C(=O)CC)c1ccccc1-2 2114399 CQCGUQAEHDHYAJ-SANMLTNESA-N 488.613 5.972 30 40 JKEB CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1 2202625 MSHXHBTZICZKDB-OLFWJLLRSA-N 471.586 5.133 30 40 JKEB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1cccc(C(F)(F)F)c1 2798999 WUGOHOSUIXILPR-UHFFFAOYSA-N 475.389 6.051 30 40 JKEB NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1c1ccc(N2CCCCC2)cc1 3177751 CHIZDKUSQHCOEO-UHFFFAOYSA-N 495.446 5.280 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nc2sc(C)c(C)c2c1=O 3271357 DKMCGQJTZJWXAA-UHFFFAOYSA-N 488.944 5.059 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(OC(=O)c2ccccc2)cc1 3663822 KZCQLTYWALXTCR-SSEXGKCCSA-N 473.572 7.369 30 40 JKEB COc1ccc(NC(=O)[C@H]2CCCCN2/N=C/c2c(Cl)cccc2Cl)cc1OCC(C)C 6134874 AWYOAOULKFKROY-WSSSDRMFSA-N 478.420 5.864 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 8780559 CKBGUPVTOQBLEU-FQRUVTKNSA-N 461.558 5.019 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccccc1Cl 8820878 TUCMWFJJPAVFPP-HAHDFKILSA-N 464.974 6.209 30 40 JKEB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 8821048 KOJPBJWXYLWSRA-HYARGMPZSA-N 475.367 6.754 30 40 JKEB COc1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)cc1 8872105 CFWWUSZYGLZRMM-CVKSISIWSA-N 484.520 5.338 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccc(I)cc2C)cc1 8916566 YDURZCNVUTYIND-OEAKJJBVSA-N 490.366 5.459 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 9260688 XGIHWVZEBYKSQR-LFVJCYFKSA-N 472.516 5.629 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3)sc2c1 9437229 WAONMKYSPLHCHZ-DEOSSOPVSA-N 498.560 5.467 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9846313 MRFKOIZAOKWMJI-UBUZMBAGSA-N 493.972 5.199 30 40 JKEB CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12402681 XAXPBUBKGWUDJO-FQEVSTJZSA-N 477.310 5.062 30 40 JKEB O=[N+]([O-])c1ccccc1N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 12570174 IKHDKNBMUFBOBZ-MTDXEUNCSA-N 453.498 6.199 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2C#N)c1 12585792 UDZKTFYOPBHKOK-UHFFFAOYSA-N 486.471 5.178 30 40 JKEB COc1ccc(/C(C)=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1CSc1ncccn1 12658606 OEBGVOLUOOGVOJ-RPPGKUMJSA-N 467.809 6.574 30 40 JKEB C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(OC2CCCC2)cc1 13323382 QZYHOVMZXIRNEC-UHFFFAOYSA-N 459.537 6.764 30 40 JKEB Cc1nc(Sc2ncccc2[N+](=O)[O-])c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1 13575385 ZTQHSFDPAARTJL-UHFFFAOYSA-N 483.347 5.212 30 40 JKEB C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(OCc2ccccc2)cc1 14165021 SICUEJJHAGLBSQ-QKKBWIMNSA-N 454.452 5.144 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 16732489 QJMTVRATVOHMDH-ILBGXUMGSA-N 475.585 5.306 30 40 JKEB C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 27027459 CZIWBGHQKQBSJN-DQSJHHFOSA-N 487.629 5.637 30 40 JKEB CCCNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 30823037 CFJFFFBUGXPHJX-HHHXNRCGSA-N 459.590 5.136 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccs1 35164797 HZBRGBYFLVYGHR-HSZRJFAPSA-N 499.633 5.527 30 40 JKEB CN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1cccc(C(=O)O)c1 35657130 TYCXUALDZKPQDS-SXVACTGTSA-N 473.337 6.185 30 40 JKEB CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3cccc(C#N)c3)nccn2n1 46005357 XMNPTEKIZXFAFR-UHFFFAOYSA-N 457.559 5.178 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4Cl)NC3=O)o2)cc1 59418053 ZTYZBHYQZUVJQV-DEDYPNTBSA-N 452.919 5.668 30 40 JKEB FC(F)(F)C(F)(c1cc(C(F)(C(F)(F)F)C(F)(F)F)n(-c2ccccc2)n1)C(F)(F)F 100047855 IBPRXKVIRLEZQU-UHFFFAOYSA-N 480.199 6.451 30 40 JKEB CCCCC(=O)C1=C(NCCc2ccc(OCC)c(OCC)c2)C[C@H](c2ccccc2)CC1=O 100138566 LAYNUIQSNIJCNM-QHCPKHFHSA-N 463.618 5.776 30 40 JKEB CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cc(Cl)ccc1O 100209606 RJQMZDUBKGOZEC-XODNFHPESA-N 463.839 6.784 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3cccs3)sc2c1 102734797 RUOLEQPRRUPQSO-YDJIHCHBSA-N 464.543 5.686 30 40 JKEB CCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103526150 ZDVINFJXWGFQHP-UHFFFAOYSA-N 458.493 9.716 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 223513703 BUJRJJABYPNSEH-UHFFFAOYSA-N 464.587 5.087 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1Cl 245228081 BZNQGBRMSYDCSK-VDNWNZSNSA-N 491.028 5.415 30 40 JKEB COc1ccc(OC)c(/C=C2/C[C@@H](C(C)(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1 250686475 GYQBVWMBQVVKTJ-CLCZTFDOSA-N 450.575 6.213 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)OC)ccc4Cl)o3)S2)cc1 408758827 SBCGNDNXDWMSFS-BKUYFWCQSA-N 466.946 5.841 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc(N(C)C)cc3)c2C)ccc1I 408783256 LUXWBZBCPISWFU-OYKKKHCWSA-N 457.359 5.824 30 40 JKEB COc1cc(OC)c(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1Br 408861743 CRQOTHHJFIUTKT-IUXPMGMMSA-N 467.772 5.320 30 40 JKEB CC(C)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Cl 408898653 QTVRSHSEULROCO-UHFFFAOYSA-N 456.026 6.443 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)N1CC 408928481 BYCUWNIUUIDMJJ-LVKIEVKJSA-N 463.372 5.479 30 40 JKEB O=C(COc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1Cl)Nc1ccccc1 408962165 QOYVKELKWKEMCW-FYJGNVAPSA-N 481.936 5.388 30 40 JKEB CCN(CC)c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(OCc2ccccc2)c1 409031502 GYNWJMODWPXRSW-VFLNYLIXSA-N 465.413 5.826 30 40 JKEB CCOc1c(Cl)cc(Cl)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409088600 FTCWNMIWDKHROO-ZDGMEELJSA-N 469.393 7.201 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 409104005 YBHOLSVFAPUTHG-KKMKTNMSSA-N 463.387 5.786 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 409134438 SSAKXXKDMMJVSX-WQRHYEAKSA-N 487.762 5.763 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1ccc(C)cc1 409277979 CJAAUVSAWGKWSW-UHFFFAOYSA-N 481.596 6.222 30 40 JKEB CCOc1ccc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc1OCC 409348419 PFNLARZQYQHIEQ-BIZUNTBRSA-N 464.565 7.650 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414745 KLSXHIFVUNXALR-SANMLTNESA-N 468.528 5.690 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)N(CCc2ccc(Cl)cc2Cl)C1=S 1441799 FSSCXSMXDLOYGV-LJQANCHMSA-N 496.847 5.202 30 40 JKEB C=CCn1c(SCc2ccc(OC(C)C)cc2)nc2sc3c(c2c1=O)CC(C)(C)SC3 1816253 VOMYSRGDNYOKIE-UHFFFAOYSA-N 472.701 6.291 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 2069348 PVFDSUPRYPHUDW-JOCHJYFZSA-N 461.524 6.185 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c(OC)c1OC 2425071 JLNPTQUYTMNFQG-JJFYIABZSA-N 487.335 6.214 30 40 JKEB Cc1cc(C)cc(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)c1 2594247 LCTDXKLFRNLQPT-OGLMXYFKSA-N 454.599 6.783 30 40 JKEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 2652107 LJAPYLKHNVNUEO-UHFFFAOYSA-N 499.568 5.176 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC 2704786 GATLWWOJSWHNBS-HSZRJFAPSA-N 488.565 5.580 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)S/C1=N\c1ccccc1 2777111 XWTCUJLIEBUITR-JUMVDPBBSA-N 462.527 5.204 30 40 JKEB COc1cc(/C=N/c2ccc(-c3nnc4n3CCCCC4)cc2)ccc1OCc1ccc(Cl)cc1 3289826 SKLUBWSRCSTZHL-UXHLAJHPSA-N 487.003 6.663 30 40 JKEB Cc1ccc(-c2csc3nc(C)n(/N=C/c4ccc(OC(F)F)cc4OC(F)F)c(=O)c23)cc1 3323515 KTKGFYGLQIZYMM-ORBVJSQLSA-N 491.466 5.827 30 40 JKEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccccc1Cl 8383601 CVEORLMGLKKMBN-FSJBWODESA-N 456.842 5.190 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 8440772 IJLFFQIPUGXBIR-OAQYLSRUSA-N 482.330 5.219 30 40 JKEB O=C(C[C@@H]1S/C(=N/Cc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1 8771334 UVMUFUHYNBJKCG-AGZANAATSA-N 482.609 5.239 30 40 JKEB O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8821010 NSUITLSAMKJSMJ-VCHYOVAHSA-N 494.197 6.908 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(-c2c(Cl)cccc2Cl)o1 8821235 YRQDODSCXKRDFF-RQZCQDPDSA-N 484.191 7.452 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 8853468 YXPDYLLPTIBJEX-FUQOYWQNSA-N 481.533 6.659 30 40 JKEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 8922825 XMFJFNWHZGBXLV-CUVMYHFPSA-N 452.337 5.400 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1 9042101 MSJINNIXUJTZTC-NRFANRHFSA-N 462.502 5.737 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9042772 PSOOZGXZICDQBG-NRFANRHFSA-N 462.502 5.935 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1 9065363 YIMGQPAPBAOEQJ-OAQYLSRUSA-N 478.501 5.518 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9353592 ABLKEWYAUGVGFC-WTYVLRPYSA-N 495.575 5.396 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccco2)c1 9413264 OXAQAWPZVJUDKO-NRFANRHFSA-N 460.511 5.298 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccc(F)cc4Cl)ccc3C2=O)c2cc(OC)ccc21 9422817 LQWYWWOEPPRANG-NSKAYECMSA-N 477.919 6.658 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9427655 RDCKCUYMAWZGKJ-LJQANCHMSA-N 462.716 6.018 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccccc1Cl)c1ccccc1 9460771 WCURNPHZGHXGRW-HXUWFJFHSA-N 468.734 5.885 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 9720990 ABMRPJHZGKAFLR-FWUCURJTSA-N 495.623 6.571 30 40 JKEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/Nc3ccc4ccccc4n3)=C2N2CCOCC2)cc1 12555080 YURQYQHWHWWNOQ-LAHKTBIPSA-N 481.644 5.942 30 40 JKEB Cc1cc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n2c(nc3ccccc32)c1C#N 13148734 QGBKWFYQGTVNSH-UHFFFAOYSA-N 475.788 6.359 30 40 JKEB CC(=O)C1=C(C)Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2[C@@H]1c1ccc(Cl)cc1 13756941 YWLWTZYBZQLRFI-LIKYFEIRSA-N 481.061 6.803 30 40 JKEB C=CCS(=O)(=O)c1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c1 14196514 GVIZNSQYPYVZQI-UHFFFAOYSA-N 477.611 5.180 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)n1nc(SCc3ccccn3)nc1N2 18198811 CGRNCSUMCQNKKJ-LJQANCHMSA-N 458.374 5.294 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 19923368 OCVBXWMQPRQHKX-VWLOTQADSA-N 464.606 5.263 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C 24081028 YQWWAGZEKMRZMQ-VWLOTQADSA-N 464.606 5.047 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)SC1=S 26681035 LEGQPIVAZLMFCF-UNOMPAQXSA-N 490.444 5.732 30 40 JKEB COc1ccccc1OCCSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N 27023427 KRJKSJYUZTUSFG-UHFFFAOYSA-N 464.896 6.472 30 40 JKEB O=C(O)COc1c(Br)cc(/C=C/C(=O)c2ccc3ccccc3c2)cc1Br 33376726 MBAPQUAKCNYSCD-VMPITWQZSA-N 490.147 5.724 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1/CCCCC/C(=C/c2cc(OC)c(OC)cc2OC)C1=O 34795074 AGXRPWNCWTYUAV-BKHHGCLFSA-N 482.573 5.738 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1 35981148 MHSHLKOFHPUNPT-KVYOAWSJSA-N 461.558 5.104 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(N/N=C/c3ccc(Br)cc3)nc2-c2ccccc2)cc1 59484256 UPUMJIMDAYYEOW-ZVHZXABRSA-N 479.359 6.594 30 40 JKEB CC(=O)n1nc([C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(Br)c1C 95708095 OJGRLGBFLGMUQA-SSDOTTSWSA-N 487.063 5.106 30 40 JKEB CN1/C(=C\C=C2/CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21 95908779 SIWKBGVGJRAPKY-YZSQRFNQSA-N 450.626 6.825 30 40 JKEB CCCCCCCCCCS(=O)(=O)OCCCCOS(=O)(=O)CCCCCCCCCC 100312482 RTVJBRKHUBGKRE-UHFFFAOYSA-N 498.792 6.741 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccccc3)ccc2O1 102771413 UADQZKWQXMXLLK-CSVYKXDMSA-N 486.524 5.385 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 102876986 WKHZIKLGSZDDBT-LFVOPCPISA-N 454.935 5.048 30 40 JKEB FC(F)(F)C(F)(F)COP(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F 103624327 WOJFGOCBPKMAFW-UHFFFAOYSA-N 478.088 5.856 30 40 JKEB C=CCn1cc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)c2ccccc21 107596202 WUAXGCPKWATWHB-HNSNBQBZSA-N 487.559 7.394 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 208230611 MQYGAMFNZBGHFL-VKDJSYMHSA-N 477.674 6.358 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1OCC 215275518 FSSUPZMQLPHLBU-YBFXNURJSA-N 482.360 6.333 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@]1(C)CC3=O 256765683 MMVITYGCRCBTDU-KBMWIZATSA-N 498.748 7.488 30 40 JKEB Cc1cc(Br)ccc1NC(=O)COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 408576727 ZWSUMKWDLPBTDO-UHFFFAOYSA-N 476.326 5.238 30 40 JKEB O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1 408724375 DOJRTQHLQXNZOZ-BKUYFWCQSA-N 465.918 5.719 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 408769393 STTMMFOFIZJSSI-LFVJCYFKSA-N 486.955 5.622 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1cccc(C)c1 408788662 FDKHIXFRXNBFFY-HHHXNRCGSA-N 495.575 5.714 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1Cl 408811054 LQUDBTCQIKSHDU-MSXFZWOLSA-N 492.431 7.196 30 40 JKEB CCOc1c(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cccc1OC 408911675 NQNXGRXSMBDKGZ-JBNZRIDDSA-N 458.583 6.459 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc1OC 408911819 KRBPUBVZQIGDRO-AJGXWLHTSA-N 458.583 5.859 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3F)c(OC)c2)C2=C1CCCC2=O 408919779 CHOXFXZZIUMPNL-UHFFFAOYSA-N 475.560 5.847 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)OC)ccc4C)c3C)S2)cc1 408955659 YCLZXRMVLHDHLW-BUVRLJJBSA-N 489.597 5.479 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1O[C@H](C)CC 408963611 CTAJTXOZBOGSJM-OOWUWCJESA-N 489.435 6.225 30 40 JKEB CCc1ccc(/C(C)=N/Nc2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408974897 IESFLEQUBOJXSA-VUTHCHCSSA-N 470.598 7.401 30 40 JKEB Cc1cccc2c(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)c(-c3ccccc3)[nH]c12 408994253 YNSCMIXGUXRVJK-KBOBXUKQSA-N 491.660 8.080 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)cc(Cl)c2OC)C1=O 408997583 NHOSBOOWTLXPPC-YBEGLDIGSA-N 494.794 5.655 30 40 JKEB Cc1ccccc1C(=O)Oc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1 409025460 RMENKACBLAFUMI-VULFUBBASA-N 492.398 6.546 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC 409072953 UJCKBRUIEDKKAD-UHFFFAOYSA-N 495.616 5.254 30 40 JKEB Cc1c(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1F 409083927 WRAFIQKBMTWXOG-QEDWYNRJSA-N 483.656 7.972 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cccn3C)C(=O)N2CCc2c[nH]c3ccccc23)cc1 409095544 HTWOIMKDRZIYMO-VYYDMKJGSA-N 456.571 5.362 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccccc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 409095804 IFVIUDOHPWWUMA-BRJLIKDPSA-N 460.368 5.547 30 40 JKEB C=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1OCc1cccc2ccccc12 409122132 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5.886 30 40 JKEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccc(C(C)(C)C)cc1 936874 RFGXBEHZMMDBIY-RUZDIDTESA-N 458.562 5.185 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(Cl)c1O 1434719 QEZNAQIFPZSAKI-WGDIFIGCSA-N 460.961 6.342 30 40 JKEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC(/C=N/C(C)(C)C)=C2Sc1ccccc1 1958539 KBLVOXBCTSVJFZ-AFUMVMLFSA-N 456.633 6.202 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 2072215 UWNHXCRCZBIICW-WINIVTDRSA-N 479.573 5.310 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1CC 2081586 GAZDVAGOVITWLM-DSTPSKMHSA-N 455.627 6.686 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C#N)C1 2082933 WKMHDJPWBULJDL-OAHLLOKOSA-N 468.022 7.030 30 40 JKEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1C 2387443 IDXGTQLOIKCSKG-WCMJOSRZSA-N 476.584 6.041 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2397651 FWJLTFHBTSJNQW-UHFFFAOYSA-N 462.550 5.300 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)O)cc1 2486834 RJYCRXWLMTVHNR-UHFFFAOYSA-N 474.509 5.100 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccnc1Cl 2617382 XXOYTXYINBCSKU-UHFFFAOYSA-N 472.014 5.254 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(N(CC)CC)cc1 3019452 UKXVWNCZJVTDDS-SLJQUXCSSA-N 480.659 5.702 30 40 JKEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N=C(c2ccccc2)c2ccccc2)cc1 3370999 XMLSHGORDRILMW-NJZRLIGZSA-N 456.549 6.419 30 40 JKEB CN1/C(=C2/S/C(=N\c3cccc(Cl)c3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21 4109147 UOVZMYNXXNMPKH-JXAXBCJLSA-N 465.987 6.224 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 8856812 KAQVILSKLACVST-QHCPKHFHSA-N 454.551 6.203 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 8934729 ODDHSRNXVYYNFC-QFIPXVFZSA-N 458.514 5.781 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccoc1C 9497747 VRLOMZUVKSESSP-JSGCOSHPSA-N 465.406 5.697 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9994373 CKGFUABTEJPZMX-MHZLTWQESA-N 498.623 6.255 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(C(C)C)cc2)cc1 10035282 JALIULDIYICLPU-JPYJTQIMSA-N 482.506 5.845 30 40 JKEB C=CCn1c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)nnc1-c1ccoc1C 10109587 PVVLAJHOZLIQNT-UHFFFAOYSA-N 479.631 5.141 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(Br)cc1 13303825 OJGAJBRFKCGXMO-QUOYTPRUSA-N 474.449 6.223 30 40 JKEB CCCC(CCC)C(=O)/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 14671525 CENYNGMQQGWEOP-UHFFFAOYSA-N 469.033 5.571 30 40 JKEB C=CCOc1c(C)cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(OCC=C)c(C)c3)cc2)cc1C 16282018 ICESNAZHTDRNNY-UHFFFAOYSA-N 482.708 8.702 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(CN2CCOCC2)cc1 16450137 VWQHWTZBPVETEY-LQKURTRISA-N 499.836 5.982 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccs1 19923291 DWZSUJLTRKWBCC-QHCPKHFHSA-N 454.636 5.619 30 40 JKEB N#Cc1c(N)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C#N)c1-c1cccs1 20080803 MHJCGGIYWBBPII-UHFFFAOYSA-N 493.923 5.539 30 40 JKEB O=C(C(=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)C(=O)c1ccccc1)c1ccccc1 20508984 MJDXLGGKCWNMQH-UHFFFAOYSA-N 457.869 6.657 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCc1cccc(C#N)c1 20763383 BLSSEIHCKXWEND-RWPZCVJISA-N 494.389 5.431 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2cc(OC)ccc21 28182614 ODTIRSWTNBQFDC-RAWMCFOBSA-N 494.374 7.172 30 40 JKEB CCOc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3ccccc3S2(=O)=O)cc1 32984319 RMGZTTMAMGPMNI-UHFFFAOYSA-N 484.371 5.498 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 35164473 UGQSRWQXAPJBTL-HHHXNRCGSA-N 492.660 5.874 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)/C(=C\c5ccc(Br)cc5)C[C@]34C)[C@@H]1CC[C@@H]2O 35977055 QMMSIRATOMZWML-STCFQVAASA-N 457.452 6.415 30 40 JKEB Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 59303387 RQPPQUMDRQFOGY-YSURURNPSA-N 466.162 6.612 30 40 JKEB O=C1/C(=N/Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 96488903 WAJGMDFUYQUYHN-LKUDQCMESA-N 499.270 5.029 30 40 JKEB CCCCCCCCCCCCN1C(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)SC1=S 97946886 GRINLAAEMJOMFA-LYBHJNIJSA-N 473.679 8.208 30 40 JKEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1cccc(Br)c1 100006174 FZNDPTGZKDQUDJ-JJIBRWJFSA-N 474.771 5.417 30 40 JKEB COC(=O)c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)c1 100278540 ASPYMPXKOYHAAG-MNBJERMJSA-N 498.604 6.354 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(Br)c3)sc2c1 101101520 ZYTDEGZCMDJJGN-LFVOPCPISA-N 495.354 5.587 30 40 JKEB CCCCCCCN1C(=O)/C(=C\c2nc(-c3ccc(C)cc3)nn2-c2ccccc2)SC1=S 101411416 LOIBVBNYWVGTFE-RELWKKBWSA-N 476.671 6.414 30 40 JKEB Cc1ccc(/N=C(\c2ccccc2)N(C(=O)c2ccc(Br)cc2)c2ccc(C)cc2)cc1 101548311 SDVHRTJSMCZHPP-KDJFERLWSA-N 483.409 7.491 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 102144767 AQILTFXVKCLCTH-RMEKRLHFSA-N 482.005 7.048 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 102798614 WGFSUQSBHIPQBI-WOOAAIBNSA-N 496.541 5.140 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)c(Cl)c2)c1 102803533 NZMUYFQPZHQUEY-NHFXJNLRSA-N 455.297 5.023 30 40 JKEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 112265241 HZBCTBLRJLYYSI-UHFROXGRSA-N 494.551 5.200 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@]2(C#Cc2ccccc2)OC(C)=O)C1 253612291 GUVMUMWXSXVALS-IPSYOKLFSA-N 476.657 6.314 30 40 JKEB Cc1cc(/C=N/N(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(I)cc1 408768605 HPQKVVFJWVXQNI-OVVQPSECSA-N 491.376 6.871 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2c1CCCC2 408851411 YWOIRJGLYMMENM-FMCGGJTJSA-N 466.475 5.152 30 40 JKEB C=CCn1c(C)c(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c2ccccc21 408870851 VUTQXTDUNQTAFN-UDODQRILSA-N 469.654 7.318 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cn(Cc3cccc(F)c3)c3ccccc23)C2=C1CCCC2=O 408896705 ZDIFACSIEOVSBR-UHFFFAOYSA-N 454.545 5.872 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)S/C1=N\c1ccc(C)cc1 408909463 CZOLEAIMXJCFOK-MBSDTRKCSA-N 497.447 7.505 30 40 JKEB COc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 408936341 FPWBJHHDMHPXQL-VGRWJBQPSA-N 459.387 7.035 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cccc(OCc2ccc(F)cc2)c1 408965254 JQJDRCXZKGPTGL-UDWIEESQSA-N 473.356 6.603 30 40 JKEB CCOc1cc(Br)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1O 408966196 NMZIQBPEMQDTSA-VGOFMYFVSA-N 488.190 5.752 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1Cl 409214452 XMMGHRXLAJONFA-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB N#Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Cl)C3=O)o2)cc1 409221295 OCJNATDOGQNRCJ-RGVLZGJSSA-N 463.902 5.147 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Cl)c1O[C@@H](C)CC 409228845 FXTTULZFDXOWFM-TVYOTTPKSA-N 489.037 6.549 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc(F)c2)c1 409284016 SRSXHUVGEDMZDF-UHFFFAOYSA-N 494.364 5.883 30 40 JKEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1)Nc1cccc(F)c1 409285756 XDUAMDVJKRVNHK-UHFFFAOYSA-N 498.558 5.483 30 40 JKEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)CC 409286456 WFYIIHRQVMXFDY-INIZCTEOSA-N 498.421 5.518 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F 409288903 CTDYOMJFTFYMQI-UHFFFAOYSA-N 485.401 5.468 30 40 JKEB Cc1cccc(COc2ccccc2C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1 409300894 AWBQIZZARVBCSX-UHFFFAOYSA-N 490.401 6.052 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 409302887 LHYYBLQNALLAJK-OAHLLOKOSA-N 475.346 5.686 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@H]12 669679195 HXWLKAXCQLXHML-OWVGHXRASA-N 472.710 6.062 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc(C(F)(F)F)c1 1531208199 UEPHNQUUICVTGB-GATIEOLUSA-N 452.274 5.358 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c([N+](=O)[O-])c1 1531254601 AOBLTXUTWVHGLQ-REMUQMNCSA-N 487.354 5.250 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 1531263544 XFPWGFRIGBEAEE-JUCPORTRSA-N 494.345 5.513 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC(=O)c2ccccc2)cc1 1456741 SNOACPFQYANWBS-XMMPIXPASA-N 465.505 5.037 30 40 JKEB CC[C@@H](C)c1ccccc1/N=C/c1cc(Cc2ccccc2Cl)cc(Br)c1O 2260301 OBONTDVRYOUOGG-WJGWSCHNSA-N 456.811 7.663 30 40 JKEB N#Cc1c(N2CCCCC2)nc(NCCc2ccccc2)c2c1CCN(Cc1ccccc1)C2 2294911 OJSOFCFHLZOJIT-UHFFFAOYSA-N 451.618 5.156 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OCC)cc2)c1C 2624666 KJIQFUUQWZKXFU-UHFFFAOYSA-N 473.602 5.307 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCC2=CCCCC2)C1=O)Nc1cccc([N+](=O)[O-])c1 3318244 JLPWMUAVGWZRGS-XOFWUJAUSA-N 496.564 5.585 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc(Cl)cc1 6474301 ZCCXITNTLPGNMY-UHFFFAOYSA-N 490.415 7.325 30 40 JKEB C=CC(=O)N1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1 8653366 FBZOBWNZGBPYHT-BSHIDLADSA-N 467.179 6.365 30 40 JKEB Cc1c(-c2ccccc2Cl)noc1-c1nc2c(C#N)c(-c3ccc4c(c3)OCO4)ccn2n1 8762550 YEYWSXRTIAAOAW-UHFFFAOYSA-N 455.861 5.281 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8894558 ZMPUXGJNAQIQOZ-DEOSSOPVSA-N 484.577 6.040 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9041609 HUIIRSHGBURYIH-NRFANRHFSA-N 480.973 5.761 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2 9264263 KBDGMDGLEHBNTB-PBBNMVCDSA-N 494.978 7.147 30 40 JKEB N#Cc1c(SCC(=O)OCc2ccccc2)nc2c(c1-c1ccc(Br)cc1)CCC2 9282634 ADXZCNLCFCFTFU-UHFFFAOYSA-N 479.399 5.707 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2cccc(-c3cc(-c4ccccc4)c4cc(Cl)ccc4n3)c2)o1 9356696 MQQQZCBVBUWYGY-LQKURTRISA-N 453.885 7.474 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1 9427943 SOXDKTRJTYBWJG-OLILMLBXSA-N 486.999 6.659 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2cccc3ccccc23)C1=O 9462399 PBFWMEOTQACGEY-WWFKBGPPSA-N 475.614 5.881 30 40 JKEB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)c3cnn(C(C)C)c3n2)cc1 11678077 JIURSVVYYWTOID-UHFFFAOYSA-N 499.596 5.205 30 40 JKEB N#C[C@@H](C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccccc2n1Cc1ccccc1 12575660 GGRZGAWPBQCBFZ-SFHVURJKSA-N 450.325 5.647 30 40 JKEB CCc1cccc2c(C(=O)[C@@H](OC(=O)CO/N=C/c3ccc(OC)cc3)c3ccccc3)c[nH]c12 12588147 VEXOYIQUNGCBMN-VFHZOOBCSA-N 470.525 5.257 30 40 JKEB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(CCC#N)c4)c3N2)cc1OC 12847055 ZCTSHQSVWSTDNY-UGKGYDQZSA-N 499.493 5.269 30 40 JKEB O=S(=O)(c1ccccc1)[C@@H](/C=N/OCc1cccc(Cl)c1Cl)c1ccc(Cl)nc1 12960391 JNPBNOYYSRMNCZ-SAMQYFKISA-N 469.777 5.759 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O 13750790 NIHGNDBXBLCWFJ-MUESUYGVSA-N 462.388 5.613 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2)cc1Cl 16733405 QPMDJRUFSQYJCO-QFIPXVFZSA-N 457.954 5.132 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(Cl)cc3Cl)sc2NC(=O)Cc2ccccc2)cc1 16753120 HTZCMBSVHJBDHN-RWPZCVJISA-N 495.435 7.053 30 40 JKEB COc1ccc(CN/N=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)cc1OC 20196604 MKAIYDDDPDJARU-FDAWAROLSA-N 451.526 5.431 30 40 JKEB C=CCn1c(SCc2nnc3n(CC)c(=O)c4ccccc4n23)nnc1-c1ccc(C(C)(C)C)cc1 29408160 ASTKCTVAYIISMR-UHFFFAOYSA-N 499.644 5.098 30 40 JKEB Cc1c(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Br)cc1 59105033 AQYUBXVDWLOMJL-LSHDLFTRSA-N 493.159 5.368 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1cccc(C)c1 59193870 LHIOIFHMPORFIX-OGLMXYFKSA-N 471.582 6.491 30 40 JKEB Cc1ccc(-c2nc(/N=C/c3cccc(Br)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 59463690 PIXLUKXEOPFBDP-AFUMVMLFSA-N 478.371 7.207 30 40 JKEB CCOC(=O)C(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC(C)C 100366525 ONLKWUTUGJKRPH-KKMUJENPSA-N 468.678 6.485 30 40 JKEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl 103370734 CVROYBWFDFRILS-LRJXLTTPSA-N 494.960 5.409 30 40 JKEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 408528165 CTQFIVLXOSATOH-JOSMFYORSA-N 481.404 7.367 30 40 JKEB C=CCc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OCc1ccc(Cl)cc1 408593843 ROUKDRINKBPERV-JFLMPSFJSA-N 466.921 6.115 30 40 JKEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(CCc2ccccc2)C1=O 408909531 DKZICAONAHLDDR-FHANCIAUSA-N 478.617 7.004 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1 408915050 WSHXHZPLZFNTES-WZNPNLAZSA-N 486.593 5.741 30 40 JKEB Cc1ccc(NC(=O)Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)cc1 408931781 QENYMNXCYYISTO-RDRPBHBLSA-N 452.558 5.176 30 40 JKEB COc1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)C(=O)N2C)cc1 408963902 BDPUBFDVODAAHR-YMTQWUKOSA-N 473.642 6.634 30 40 JKEB Cc1c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 409034873 IHENUFQYUNCCGB-LGUSAWBASA-N 476.352 5.620 30 40 JKEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccccc1Cl 409039271 WUQLDUFQGCSFMK-WPDGFUPNSA-N 458.761 5.642 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cl 409044344 BLYBHSIPQZAKFL-UHFFFAOYSA-N 477.428 7.182 30 40 JKEB CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 409057773 KYNPCWREYRYMNC-AUEPDCJTSA-N 450.347 5.822 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409215461 ZGRZRAGIQKXARB-CCVNUDIWSA-N 471.384 6.777 30 40 JKEB Cc1ccc(-c2ccc(/C=N\c3ccc(I)c(C)c3)o2)c(Br)c1 409221976 AHVZTUNDONIBEC-JJFYIABZSA-N 480.143 6.681 30 40 JKEB COc1ccc(-n2cccc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409279831 JZOLQTMMHQGPJN-UHFFFAOYSA-N 460.493 5.491 30 40 JKEB CC[C@@H](C)Oc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409286773 ZUZLHJTXLPRCST-OAHLLOKOSA-N 456.384 5.516 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(C)(C)C 409299911 VWEMWKPWXHCWFY-UHFFFAOYSA-N 472.383 5.037 30 40 JKEB CC(=O)Oc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409302283 CRFGPDPCIOMOAC-UHFFFAOYSA-N 492.318 5.924 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)=O)ccc2ccccc12 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6.426 30 40 JKEB FC(F)(F)/C(=N/C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)Oc1cccc2cccnc12 8655042 QIMLJKRLWUELJT-YUMHPJSZSA-N 477.653 6.070 30 40 JKEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 9042932 IDKGHWGKWDZODC-FHBOODQBSA-N 451.695 8.929 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2N/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1 9113601 VDHOKBOUBDTBKL-OUKQBFOZSA-N 461.370 5.911 30 40 JKEB C/C(=N\Nc1nc(Cl)c(C#N)c(Cl)c1Cl)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 9299718 QSRACOVUAGKQTH-IPBVOBEMSA-N 467.828 7.050 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 9463972 FRLZJBRLEXCIQV-CRICUBBOSA-N 473.956 5.484 30 40 JKEB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C)cc(C)c2C#N)cc1OC 9509430 RWJZLUVZPKFJHO-HXUWFJFHSA-N 492.626 5.119 30 40 JKEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Nc1ccc(Cl)c(Cl)c1 12563651 FCTWSNBERIQYRT-CCVNUDIWSA-N 475.335 6.399 30 40 JKEB CC(C)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 12650275 WICBMZMHDMTQIZ-UHFFFAOYSA-N 463.606 7.141 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@@]12C#N 13142291 FVGRHJMGMRLGAA-PUHATCMVSA-N 453.681 5.346 30 40 JKEB O=c1oc2ccccc2cc1-c1ccc(/N=C/c2cc(/N=N/c3cccc(Cl)c3)ccc2O)cc1 13548902 MVGPENNKKRGCOM-PYLJCRHBSA-N 479.923 7.985 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13841993 RPSHWHSHEWZEGL-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB CCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)cc1 13944067 ABMJKSWWGOAEBT-OAQYLSRUSA-N 466.368 6.558 30 40 JKEB CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Br)cc(Br)c2O)c1 16637005 IGEHQERYHDYCNX-ZVBGSRNCSA-N 474.580 6.060 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1 16683992 WWJUVYLUEOPOHJ-HAHDFKILSA-N 464.974 6.209 30 40 JKEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 16737303 ARLPLXHQEYZCEF-VWLOTQADSA-N 468.509 5.210 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 18199337 RBHNHBXTLDINBO-NRFANRHFSA-N 452.327 5.647 30 40 JKEB N#CC(C#N)[C@@H](c1ccccc1)[C@@H]1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 18322620 GKTZEURUUFGISS-RPBOFIJWSA-N 473.561 5.624 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NC1Cc2ccccc2C1 21722059 WEYPSQQCOMIFFX-NDEPHWFRSA-N 469.610 5.012 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1Cl 32117142 DMXHSDJBELNJJL-YDYOOVDUSA-N 466.990 6.915 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)S/C1=N\c1ccc(C(=O)O)cc1 35656466 JGJIMQGNRCMOBX-KIZKDISCSA-N 492.984 6.241 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1)CCCC3 59433757 WIFLVAIGJCLNOE-KVSWJAHQSA-N 484.408 6.105 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3cc(C)ccc3C(C)C)c(C)c2s1 72228820 YNFVLTURKRSXMG-QRQIAZFYSA-N 452.624 6.560 30 40 JKEB CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 95346028 GCGPCCBFTOUOSH-BCIHRMBNSA-N 468.770 7.802 30 40 JKEB C=CCOc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC 100056062 FOXFTQYNXVCILI-QHCPKHFHSA-N 454.563 5.119 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N/c1ccccc1 100233447 HWRQWEGHSACCSY-JUAGQRJUSA-N 461.381 5.480 30 40 JKEB O=c1c(/C=N/c2cccc(C(F)(F)F)c2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1 100405490 DNGYSRSWWNRLRG-JQAMDZJQSA-N 456.371 5.564 30 40 JKEB N#CC(C#N)[C@@H](c1ccccc1)c1c(-c2ccccc2)nn(-c2nc(-c3ccccc3)cs2)c1O 100553801 FHEWTIOODJHPOY-XMMPIXPASA-N 473.561 6.164 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(F)c4)c3C)C(=O)N=C2S1 101187167 BOCZMPVTYUBFSR-DVELLGFNSA-N 465.598 6.213 30 40 JKEB FC(F)c1cc(-c2ccc(Br)cc2)nc(N/N=C/c2ccn(CC(F)(F)F)n2)n1 252483507 FCWKCJVVBMPLLK-KTZMUZOWSA-N 475.219 5.049 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C5CCCC5)C(=O)[C@]4(C)CC[C@H]32)C1 253536123 IUQOQCYGGODQPC-BMFUTQCNSA-N 476.661 6.455 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1 408529566 ISGQTVPEAFLTCG-BKUYFWCQSA-N 464.930 5.509 30 40 JKEB Cc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)cc1 408722501 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CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)c2C)c1 408967770 RZZNHXFNJZXUPR-QRVIBDJDSA-N 494.016 6.124 30 40 JKEB CCCCCCOc1ccc(/C=N/Nc2nc(-c3ccc(C)c(C)c3)c(-c3ccccc3)s2)cc1 408976577 ROWNLMXMHUMKRQ-NJZRLIGZSA-N 483.681 8.499 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1cccc(F)c1 409064287 CZJOZDIYMLCPOL-KKMKTNMSSA-N 463.387 5.786 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409217479 VWZFWNWDQCBNEX-JVWAILMASA-N 481.390 6.178 30 40 JKEB CC(C)Oc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409293480 KKRRWNSBCMLKHH-UHFFFAOYSA-N 492.362 6.786 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1OC 409335371 ZILPWBIFKWRJCC-GZTJUZNOSA-N 478.364 5.015 30 40 JKEB C=CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1Cl 1531269747 GWYRKYORCSPKTO-AFUMVMLFSA-N 474.786 5.602 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)o1 712718 COYNNYVAFQBWHN-LJAQVGFWSA-N 494.547 7.326 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 2067832 IANZPFFLCDUWIB-PMERELPUSA-N 492.575 7.934 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 2072106 USHMNOSHGLLTAT-GKVSMKOHSA-N 467.587 5.080 30 40 JKEB COc1cccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c1O 2073590 KEKPEABUCGGNJO-RFPIQIMSSA-N 458.583 6.443 30 40 JKEB CC(=C1C(=O)c2ccccc2C1=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1 8456945 MWZYTLSBXQUQDV-NDEPHWFRSA-N 489.575 6.051 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4ccc(Cl)cc4Cl)NC3=O)cc2)cc1 8820771 BRHPKOHFOLTZGD-UUYOSTAYSA-N 469.393 6.772 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 9073774 QMXAYBXONBFXTO-QHCPKHFHSA-N 488.540 5.925 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9123658 PYJMSRMURWDJGR-QHCPKHFHSA-N 488.540 5.925 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 9129105 OZHCGPNGHZTQHX-HXUWFJFHSA-N 478.386 5.614 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1 9281324 DSNXBFFWWZYSJQ-JRPXNJEYSA-N 498.579 5.633 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC 9311195 WXTKJCGBBDKMNJ-UNOMPAQXSA-N 473.392 5.531 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 9358107 SXJVSMCQTZIGGW-SANMLTNESA-N 493.644 6.086 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 9485975 FKVFGGGBQKUIDC-PPHZAIPVSA-N 479.536 5.256 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 9553506 XKWWJAXGRWBNNX-NRUKRWIHSA-N 490.603 6.905 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1[N+](=O)[O-] 12412253 AITPQWFCRUZPRK-DEOSSOPVSA-N 454.486 5.515 30 40 JKEB COc1ccc2c(c1)c(CC(=O)OCc1ccc(C#N)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 13129013 TVCIRVAKNWEWDT-UHFFFAOYSA-N 472.928 5.458 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c(OC)c1 13573893 QQXCBZYFUKSGGN-UHFFFAOYSA-N 497.532 6.176 30 40 JKEB Cc1cccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c1 13573970 YUDWDKIGTNFRMF-UHFFFAOYSA-N 451.507 6.468 30 40 JKEB COc1ccc(N/N=C(/C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 13648368 DJWXWIUIIGUMMN-ONUIUJJFSA-N 481.331 5.027 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20233761 LANNXCLQKGOTBC-MHZLTWQESA-N 484.596 5.022 30 40 JKEB CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(OC)c4O)cc3)nc2c1 22715780 ROHMCJHBGLOHKC-FYDYWCEBSA-N 479.374 7.236 30 40 JKEB C=CCNC(=S)n1c(-c2ccc(OC)cc2)c2n3c(c(-c4ccc(F)cc4)nc13)CCCC2 28527715 HCHNKEQPRIBUGQ-UHFFFAOYSA-N 460.578 5.405 30 40 JKEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)c1 32984400 NFWOVMXWZHASQQ-UHFFFAOYSA-N 485.920 5.306 30 40 JKEB Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCOCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 33435846 BMGGHFQDJMAFJW-QDHXDVMYSA-N 475.677 5.360 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164966 ACGYEVGZOZIDJU-MHZLTWQESA-N 496.563 5.315 30 40 JKEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102874819 VGACVGYWAPSHJJ-MRJHHRETSA-N 492.578 5.310 30 40 JKEB CCOc1ccc(/C=N/n2c(-c3cccc(C(F)(F)F)c3)cs/c2=N/c2ccccc2)cc1 102928805 RQTMVSWLYGGJDP-JKAXYEBBSA-N 467.516 6.749 30 40 JKEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Nc3ccc(Cl)cc3)C(=O)c3ccccc32)cc1C 103321429 QPINOEOLDJTXTQ-SLMZUGIISA-N 464.974 5.636 30 40 JKEB CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O 114087780 JTOVMMPSILRQQJ-UHFFFAOYSA-N 467.647 6.177 30 40 JKEB O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1c(F)c(F)cc(F)c1F 215719496 HDTPFZNALAKSIM-OXUBWTJQSA-N 453.848 5.773 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 408807731 DZZSGGVNJUNTGX-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OC(=O)c1cccc(F)c1 408888928 CVOCHQXBFVHNDS-MTJSOVHGSA-N 482.920 5.599 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)S2)cc1 408890965 JDUSLIIHTPZATH-MTJSOVHGSA-N 492.469 5.196 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C(=O)NC1=S 408902392 IJQIPWWEEQHGBI-RIYZIHGNSA-N 481.788 5.039 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c4ccccc4cc4ccccc34)C(=O)N2C2CCCCC2)cc1 408912538 NNQKKCLIWJAELJ-JBXMWWLNSA-N 476.645 8.238 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OCC)c2)C2=C1CC(C)(C)CC2=O 408919344 WRXUKMJQONKILE-UHFFFAOYSA-N 465.634 6.190 30 40 JKEB O=C(Cn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21)Nc1ccc(F)cc1 408932643 YOVIHAGYMFMTBY-STBIYBPSSA-N 456.521 5.006 30 40 JKEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc(N(C)C)cc1 408950846 GNEDWMWXGXGAQJ-FMVWKBIMSA-N 485.201 5.104 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OCc1ccccc1F 409079531 KTOZLQWCICUWOH-UYRXBGFRSA-N 452.279 5.512 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C#N)C1 409084912 NITUGSKLVWPPHC-ZMOBYHMNSA-N 457.426 8.088 30 40 JKEB CC(C)Oc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409086395 QPJUZPXHRWJKIE-BCTLRTMBSA-N 474.670 7.689 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br 409086621 FRLDPQIYNIVMNF-PGMHBOJBSA-N 459.343 5.848 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 409176079 YEWCZDQUAPNAMU-KEBDBYFISA-N 455.322 6.362 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C\c1cn(Cc2ccc4ccccc4c2)c2ccccc12)CCCC3 409209294 IPNKMUPRNNVLNO-ZMGVVAQMSA-N 488.616 6.375 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409212895 NGWGTDDEEPJQSO-CCVNUDIWSA-N 458.436 7.172 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OS(=O)(=O)c1ccccc1 409215350 ZLMCPERKWUQTSD-ZMOGYAJESA-N 450.343 5.829 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409217946 RUOPOEFZORRNLO-OCSSWDANSA-N 462.376 8.424 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)S/C1=N/c1ccc(F)cc1 409236035 FBYDAZSIGVUDBZ-FWJYUGCASA-N 482.580 7.182 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409249290 KBARBCYQIZKXBK-PXLXIMEGSA-N 481.570 5.537 30 40 JKEB Cc1ccc(-c2ccc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c(Br)c1 409252399 RQRLLGUKDYOXAQ-CVKSISIWSA-N 493.382 7.828 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4cccc(Cl)c4)o3)cc12 409282242 OFSQRBREIBUDLL-UHFFFAOYSA-N 495.922 6.614 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)ccc1OCc1cccc(C)c1 409337069 SXTCZAZYQMBDCA-OZLYCKPMSA-N 479.627 5.804 30 40 JKEB Cc1cccc(COc2c(Br)cc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)c1 409346719 PKNWZXAKYJLJOW-UHFFFAOYSA-N 498.764 5.288 30 40 JKEB C#CCOc1ccc(OC)cc1/C=N/c1oc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)c1C#N 409354903 AWBRQEPMVMBWFM-BIZUNTBRSA-N 460.533 6.873 30 40 JKEB COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)C 409403859 NGQBLIPOWWOFMK-UHFFFAOYSA-N 492.373 5.504 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(Cl)c(C)c1 1531229781 FZXUNKIQXNKMKK-VULFUBBASA-N 483.797 5.746 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC 1438603 XVAWPWPFYDYWLJ-QYBDOPJKSA-N 491.584 5.026 30 40 JKEB COc1cc(Br)c(O)cc1C1=C2C(=O)CC(C)(C)C[C@@H]2c2c(ccc3ccccc23)N1 2072352 JWQRGXNAFPTVGB-QGZVFWFLSA-N 478.386 6.626 30 40 JKEB C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OCc1ccccc1)Nc1ccccc1-2 2094636 JURPCNKKLIQBRR-XMMPIXPASA-N 489.000 6.552 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 2270723 CQFASIFZJDBQOD-UHFFFAOYSA-N 452.649 6.036 30 40 JKEB N#Cc1c(NS(=O)(=O)c2ccc(Cl)cc2)n(CCc2ccccc2)c2nc3ccccc3nc12 2284921 GMAAQMLHAVYCDH-UHFFFAOYSA-N 487.972 5.153 30 40 JKEB C=CCn1c(SCc2ccccc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2376948 SGWHUSLIGYXGOT-UHFFFAOYSA-N 463.046 6.800 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)cc1)c1ccc(Cl)cc1Cl 3146071 HNKSTSOKYCTYPP-OKCVXOCRSA-N 487.342 7.771 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(C2CCCC2)C1=O)Nc1ccccc1F 3276506 HZVIGEUWIJYPQY-DASRABTFSA-N 477.508 5.330 30 40 JKEB CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)ccc1Cl 3291603 PNBCGCZSQKNNFH-UHFFFAOYSA-N 468.962 5.128 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c(C)cc(C)cc3C)c2C#N)cc1 6177727 VGQZGTXPEOZWDV-UHFFFAOYSA-N 493.632 6.952 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1[C@@H]1COc2ccccc2O1 8726840 HLURBQZTKZAFSY-KUHUBIRLSA-N 486.391 5.103 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3F)sc2c1 9275732 XYBVAMJVFPGJKH-HXUWFJFHSA-N 464.543 5.897 30 40 JKEB Brc1ccc2nc(N/N=C/c3ccc4ncccc4c3)nc(-c3ccccc3)c2c1 9375631 ZGJXGKSCJZNIFO-JFLMPSFJSA-N 454.331 6.054 30 40 JKEB Cc1ccc(C(=O)O/N=C(\c2ccc(Br)cc2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 12954460 AOMRXCRQHNMSFF-MYYIXICXSA-N 468.778 6.776 30 40 JKEB CCc1cc(SCc2nnc(-c3ccc(Br)cc3)o2)n2c(nc3ccccc32)c1C#N 13098533 IYEQHKCOMXPUAO-UHFFFAOYSA-N 490.386 6.026 30 40 JKEB COc1cc(OC)c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)cc1OC 13567895 BMLYTTMWMCYRNZ-KRWDZBQOSA-N 475.463 5.259 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccc(Cl)c(Cl)c1)OCCCO4 13576714 BVNHLZKEJUBTIB-IBGZPJMESA-N 496.434 6.794 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N 13810544 JSRDAVDOPIOHGL-SKBVVQJISA-N 493.746 6.270 30 40 JKEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 14133219 PKJKOQOHOZXOBW-UHFFFAOYSA-N 477.615 5.206 30 40 JKEB N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2 14274122 RAWBFWGYGFUJTB-UHFFFAOYSA-N 476.410 6.192 30 40 JKEB O=C(Nc1sc(N/N=C/c2c(F)cccc2Cl)nc1-c1ccc(F)cc1)c1ccccc1 16751613 MCBOODLXNGCWNT-UVHMKAGCSA-N 468.916 6.440 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2c(Cl)cccc2Cl)cc1OC 18197995 QRDFSQJWBXVQMM-MCMMXHMISA-N 471.344 5.018 30 40 JKEB CCCCC1CCC(c2nc(C#N)c(N/N=C/c3ccc(OCc4ccccc4)cc3)o2)CC1 27562603 YWDCDTYSRPQOHJ-NDZAJKAJSA-N 456.590 7.035 30 40 JKEB C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 31998249 IEWHEHWXBLPFER-HUCVFKCKSA-N 454.607 6.213 30 40 JKEB biogenic,in-vitro Cc1ccc(COc2ccc(/C=C3/S/C(=N/c4ccccc4C(F)(F)F)NC3=O)cc2)cc1 35645011 VCJYDNQMDBBZPM-HYARGMPZSA-N 468.500 6.484 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1 35973804 RYCXKTQRCATCCL-MJECEPGDSA-N 484.423 6.697 30 40 JKEB N#C[C@@H]1[C@H](c2cccc(Oc3ccccc3)c2)[C@@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N12 36006125 YKCQOKWUXZMAJZ-VMUUGTOHSA-N 493.566 6.763 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1Cl 83292850 GRPBKBGPOLAHGH-MXAYSNPKSA-N 460.317 6.325 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2)c1 83328624 BPZUXYAZZJVBFZ-BKUYFWCQSA-N 469.393 6.772 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 101069767 WOBZHKXUURSTQJ-AYWGPLOBSA-N 476.370 5.422 30 40 JKEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069896 WCEXOBBXOXXMTA-HOGKFDNTSA-N 462.343 5.114 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1O 101491945 IZMJMSISBQSBDC-TVEVAFHQSA-N 462.615 6.616 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 102432842 WQXCEVJSOWRJRZ-AYWGPLOBSA-N 499.548 5.274 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 102713157 FYGFMSYJLHFAEL-AYWGPLOBSA-N 456.498 5.653 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Br)ccc1OCc1ccc2ccccc2c1 408597084 VNCAOYBLIRDHHZ-MUFRIFMGSA-N 471.354 6.604 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N(c2ccccc2)C1=S 408729626 HLZPFAYASIECLN-NBVRZTHBSA-N 483.376 5.983 30 40 JKEB O=S(=O)(Oc1ccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)cc1)c1ccccc1 408737849 YNPNZKPDSNIAGD-XHLNEMQHSA-N 479.561 6.058 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3O)S2)cc(C)c1Br 408763354 SEQMQFNNCSYLOF-NSIKDUERSA-N 472.191 5.970 30 40 JKEB C=CCOc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1Br 408807664 DSNPUAYCVOEFOF-UHFFFAOYSA-N 480.791 5.439 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1F 408818046 ZCNICPDNDVQYFZ-JLPGSUDCSA-N 475.541 6.383 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408861028 LEDRHHVPEPMXRS-YAGWNYSVSA-N 480.633 7.035 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4ccc(Cl)cc4C)NC3=O)c3ccccc32)c1 408863770 PYIDKDFOOAQSKX-QFEZKATASA-N 472.013 6.851 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)S1 408876815 QXQPMGXIVAUASO-QQXSKIMKSA-N 467.594 6.456 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1cccc2ccccc12 408887906 SAEWODWLKBOQRE-JFLMPSFJSA-N 456.458 5.207 30 40 JKEB CCn1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)c2ccccc21 408900685 ZRDNARODYRWOGC-UHFFFAOYSA-N 450.582 6.275 30 40 JKEB CCCN1C(=O)/C(=C\c2ccccc2OCc2cccc3ccccc23)S/C1=N\c1ccc(C)cc1 408910921 IAFDZNQOTQMYQL-JBXMWWLNSA-N 492.644 7.741 30 40 JKEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCc2ccccc2)C1=O 408960624 NHSFPWUMMACUFX-YRPBSLEHSA-N 467.638 6.442 30 40 JKEB COc1cccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1OCc1cccc(C(=O)O)c1 408961556 NBEPFLOBKNPBBN-FYJGNVAPSA-N 478.501 5.003 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cn(Cc2ccccc2Cl)c2ccccc12 408964079 FRBUXWGXRAOHMH-YDZHTSKRSA-N 461.949 6.374 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 409085578 BSCHVCAVTGOKFA-NDENLUEZSA-N 468.336 6.316 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc(Cl)cc1 409087521 ZDELYWJMWFTOMV-AMUFHYMTSA-N 450.051 7.582 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1ccc(Cl)cc1 409199492 DCJRGNYPVYYHJJ-DHRITJCHSA-N 491.756 6.591 30 40 JKEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N/c3sc4c(c3C#N)C3CCN4CC3)cc2)cc1 409201246 KUOKTBQHVXDZKJ-WKULSOCRSA-N 484.581 5.172 30 40 JKEB Cc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1ccccc1C(=O)O 409211038 LXHGFSRXJDBKRL-JVWAILMASA-N 471.538 6.602 30 40 JKEB CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccccc1 409212801 RAADDPQMKGYFOE-NDZAJKAJSA-N 457.957 7.861 30 40 JKEB CCc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1 409216982 MURMMVSURWETOQ-CCVNUDIWSA-N 471.384 6.641 30 40 JKEB C#CCOc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OCC)cc2C)nc2ccccc2c1=O 409284092 SGKRCEGINNVZTL-UHFFFAOYSA-N 479.580 5.788 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2)c2ccccc12 409292090 RXUITKOMJOUNRW-UHFFFAOYSA-N 471.358 5.353 30 40 JKEB CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531277885 AYPHBEYMKWWEFZ-ZGUVFNMESA-N 462.775 5.607 30 40 JKEB CCN(CC)C(=O)c1sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(C#N)c1C 995742 IYVLINKCJAUSHO-JOCHJYFZSA-N 463.628 5.882 30 40 JKEB C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)C[C@@](C)(CC)OC3 2362071 CXPBFTUUPMRBOQ-JOCHJYFZSA-N 481.470 6.485 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 4641081 UMOYXFCZKHWMEH-MHZLTWQESA-N 496.582 6.426 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3cccc(Cl)c3)NC)C2=O)cc1 8396454 SGWGVPFDBKGZAK-OAQYLSRUSA-N 474.026 5.571 30 40 JKEB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 8400708 ZVDYCBBFROOIMI-ZZQPOVDQSA-N 486.549 5.278 30 40 JKEB COc1ccc(C/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 8781249 AIXBWEBAKPYSEU-DHRITJCHSA-N 464.547 5.006 30 40 JKEB Clc1ccc(-c2nc3sc4c(n3c2/C=N/OCc2ccc(Cl)cc2Cl)CCCC4)cc1 8782145 ZZTUFEPQUKSMLY-KKMKTNMSSA-N 490.843 7.453 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc(Br)cc1 8809527 VVASDPAWQWPOIW-UHFFFAOYSA-N 485.406 7.025 30 40 JKEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820797 WZCDYXHSYNBKRV-MTJSOVHGSA-N 488.918 6.829 30 40 JKEB C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1cccc(Oc2ccccc2)c1 8856886 BTGKZRSABZXYAK-NHFJDJAPSA-N 457.582 5.091 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc23)C1=O 9329796 XJCTXFAENBGQJR-WWFKBGPPSA-N 475.614 5.881 30 40 JKEB O=[N+]([O-])c1ccccc1/C=N/c1ccc(Oc2ccc(/N=C/c3ccccc3[N+](=O)[O-])cc2)cc1 9948921 SOAUKFBHIQMPBX-XUIWWLCJSA-N 466.453 6.797 30 40 JKEB C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccccc3OCC)c2c1 11866453 RXCAEIJYDLDSGG-UHFFFAOYSA-N 457.526 6.714 30 40 JKEB biogenic CC[C@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)c1ccccc1SCc1c(C)noc1C 12549083 GKSBJAHMQOUVPI-BOKVAXDPSA-N 486.062 6.892 30 40 JKEB FC(F)Oc1ccc(-c2cs/c(=N\c3cccnc3)n2/N=C/c2ccc3c(c2)OCO3)cc1 12623278 GBINGURFNIJTSM-YQSVOBQASA-N 466.469 5.056 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1C 13842007 RZQZRWSIPIEHGJ-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB Fc1ccccc1COc1ccc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)cc1Br 16449917 UTKVCDCKEBRSRC-YLKCYHHESA-N 489.213 6.309 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccc(OCc3ccccc3)c1)n1ncnc1N2 18197950 VPHQXIPVFDLYFC-CLOONOSVSA-N 454.555 5.334 30 40 JKEB O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)Oc2ccc(Br)cc21 27021677 SMAKYQXTYWYUGY-CFRMEGHHSA-N 483.321 6.664 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 27024039 OTBRCKFOURTDJC-QHCPKHFHSA-N 475.566 5.831 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(C)cc1 33905965 DWZMJZAWSIPDOF-MYKKPKGFSA-N 471.311 5.094 30 40 JKEB CCOc1cc(/C=N/N=C/c2cc(Cl)c(OC(C)C)c(OCC)c2)cc(Cl)c1OC(C)C 36624073 DWNWJRRAPVOWTH-OCHFTUDZSA-N 481.420 6.818 30 40 JKEB CCCCCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCCCCC)CC1 100302437 IGWXRAMPNLUISR-UHFFFAOYSA-N 450.752 7.499 30 40 JKEB O=C1c2ccccc2C(=O)N1S/C(Cl)=N\C1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 100913141 HJRKTUSROJOCOS-RAWMCFOBSA-N 482.711 5.262 30 40 JKEB O=C(O)CC12C[C@H]3C[C@H](C1)CC(c1ccc(/N=C/c4cc(Br)ccc4O)cc1)(C3)C2 101132771 VPFNYCBSAUJYRW-UNCKBJHESA-N 468.391 6.218 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102484335 WRWJWHWGBACINA-JBCNATCCSA-N 476.579 5.691 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 102615747 UTLLKIJOEKLOEC-FIMCBBJJSA-N 490.581 5.272 30 40 JKEB CC[N+](CC)(CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 103588885 MFUCFIXJPGPRBR-KPPAGMJSSA-N 462.695 5.359 30 40 JKEB Cc1c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 106690158 NXEDTEPBYCOPJT-WGARJPEWSA-N 481.552 6.245 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3c(C)n(Cc4ccccc4F)c4ccccc34)S2)cc1 111504627 RXFLZHWEFMUQLL-WGOQTCKBSA-N 485.584 6.427 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 408615445 AEOAXHXPZLTQDR-UHFFFAOYSA-N 464.587 5.209 30 40 JKEB CCn1c(N/N=C/c2cc(C)n(-c3ccc(C)c(Br)c3)c2C)nc2ccccc21 408692900 XZNYQWUXYTVCFN-AFUMVMLFSA-N 450.384 5.981 30 40 JKEB N#CCc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408704035 ITCJPTQUZBRVGH-VWLOTQADSA-N 461.974 5.433 30 40 JKEB CC(C)N1C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C1=N\c1ccccc1 408913759 UCPZPRSGNBIPFF-HYXNHMAPSA-N 469.585 6.841 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(C)C)cc3)C(=O)N2CCc2ccccc2)cc1 408915076 WYNCMUJGFPTTHS-AGPWXHRDSA-N 470.638 6.877 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4Cl)cc3)c2C)C1=O 408916677 FZIPAHWOUXBNLM-BUVRLJJBSA-N 476.985 5.996 30 40 JKEB O=C(Oc1cccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1)c1ccccc1F 408947677 BEJNNEZZUJXBJJ-LGJNPRDNSA-N 496.361 6.377 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCC#N 409037738 YVYSHOSZMGMNNV-YHYXMXQVSA-N 476.188 5.397 30 40 JKEB COC(=O)c1cc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)ccc1Cl 409076604 BAFHCXBMQZCOIG-ZJIVOUCISA-N 481.017 7.221 30 40 JKEB COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C1=O)OCO2 409084185 BUFJSBYDNHTLPO-GOODYEPJSA-N 497.576 5.752 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccc(F)cc1 409122992 DBWOAQCUVLIJHN-BKUYFWCQSA-N 466.921 5.458 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O 409167073 ISHDCZCNLHDTJH-LPYMAVHISA-N 462.983 6.599 30 40 JKEB CC(C)n1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 409174633 VZAQSYFJQYUUEB-JEJOEQLISA-N 451.595 7.026 30 40 JKEB COc1cc(-c2nc3ccccc3s2)cc(I)c1OCc1ccccc1C#N 409192079 UNFKDNDPRNMVPS-UHFFFAOYSA-N 498.345 6.027 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCC(=O)Nc1ccccc1 409199915 FRNXFTKABXMWDZ-MZJWZYIUSA-N 457.357 6.469 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N1C(C)C 409203405 WBJUGGUMKQSTTI-JKWKCKJXSA-N 462.575 5.687 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 409215049 ZXIJCUGPCPEYHT-WYMPLXKRSA-N 499.213 6.583 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S1 409237534 XGNHSIZRJRGHJR-MFKUBSTISA-N 472.013 6.851 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC 409277064 AYHVZYQJVWWJEW-UHFFFAOYSA-N 498.495 5.398 30 40 JKEB O=C(O)COc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409280341 KZTPGVDUWRQMNV-UHFFFAOYSA-N 489.487 5.309 30 40 JKEB COc1c(Br)cc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409280986 MSVPZMKAUUAOTL-UHFFFAOYSA-N 474.786 5.751 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C 409286925 XMFDETWKKRIQOX-UHFFFAOYSA-N 464.522 5.030 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OC 409296579 UEZWNYKZVRDNMH-UHFFFAOYSA-N 493.485 5.710 30 40 JKEB CC(C)Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409401901 FRVYVDCMDBEWQH-UHFFFAOYSA-N 462.347 5.495 30 40 JKEB CC(C)(C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409407288 SZHSPMFPNIYANL-UHFFFAOYSA-N 476.920 5.685 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC 1531383360 GTSWBOYJMVHUGH-JVWAILMASA-N 492.373 5.506 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4ccnc(Br)c4)nc3c2)c1 1021503 BODIGIYKOQXHMP-YSURURNPSA-N 487.151 6.179 30 40 JKEB CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)(C)C)cc1 2418266 CLQZLUVPGRNJCI-FDAWAROLSA-N 480.616 6.054 30 40 JKEB O=C(/C=C/S/C=C/C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 2557631 JLHVCFNFWVYAGK-WGDLNXRISA-N 452.167 6.038 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c(O)c([N+](=O)[O-])c1 3144739 BHYFHYKZKQTAJQ-LSHDLFTRSA-N 483.234 5.530 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C/c4ccc(OC(=O)c5ccc(Cl)cc5)cc4)ccc3O)nc2c1 3146100 XTFXJWXQDOSWDD-OKCVXOCRSA-N 482.923 7.132 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 4635180 SEBVUGLINKZHKD-MHZLTWQESA-N 499.010 6.766 30 40 JKEB O=S(=O)(/N=C(/Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)c1ccccc1)c1ccc(F)cc1 6250904 YDFFQKTXAYDZON-UHFFFAOYSA-N 490.400 6.111 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8384331 UEXICHVXOHYMRL-HSZRJFAPSA-N 486.549 5.854 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc(-c3ccccc3)cc2c1=O 8769416 IZAGQVAIKZBQLP-UHFFFAOYSA-N 475.595 5.244 30 40 JKEB CCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)cc1 9183600 MYNXSGUKFHALKI-JRPXNJEYSA-N 482.580 6.014 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCc2ccccc2C1 9255978 OVJZDIXBMQJHKR-UHFFFAOYSA-N 496.636 5.387 30 40 JKEB Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1 9264252 AEBPDMZUWJGIMR-DJUQAAIZSA-N 474.560 6.802 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)NCc1ccco1)c1ccccc1N2 9264415 SZCJASGDXKHFPR-QLXKLKPCSA-N 469.497 5.749 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1cn(Cc2c(F)cccc2Cl)c2ccccc12)CCCC3 9273429 AKBWWITZFXCCMW-PNQUVVCRSA-N 490.991 6.015 30 40 JKEB Cc1cc(N/C(S)=C(/C(=O)c2ccc(Cl)cc2)[n+]2ccc(C(C)(C)C)cc2)ccc1Cl 9373449 IPYQIALLICOWQA-UHFFFAOYSA-O 472.461 6.938 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3)cc2)c1 9462480 YOWJYMGUPCDLFZ-NDEPHWFRSA-N 490.559 5.748 30 40 JKEB Cc1cc(C(=O)/C(=C(/S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)c(C)n1Cc1ccco1 9630372 DIAVETZGUGNJMB-UHFFFAOYSA-O 496.559 5.686 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(Br)c1 12347244 AUDLZIWNUGXDTJ-LJQANCHMSA-N 464.363 5.129 30 40 JKEB C/C(=N\n1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\C1CCCCC1)c1ccc(Br)cc1 12661219 QYAOLVNRKDVNQB-YLTMYSTOSA-N 499.434 6.393 30 40 JKEB COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCC4)c2N1 12848360 ZUILROLVKKEWCW-APWZRJJASA-N 487.507 5.226 30 40 JKEB N#Cc1c(/C=C/c2ccc3c(c2)OCO3)cc(-c2ccc(Br)cc2)n2c1nc1ccccc12 13146181 NNBCQUJOHFALNU-FNORWQNLSA-N 494.348 6.688 30 40 JKEB Cc1cc(C(F)(F)F)nc2sc(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)c(N)c12 13574631 GMGFCZLGPTXVHO-CMDGGOBGSA-N 487.528 6.416 30 40 JKEB CCOc1ccccc1NC(=O)c1c(/N=C/c2cccc(OC)c2OC)sc2c1CCCC2 15945605 XWMROHBOLLTUNI-JVWAILMASA-N 464.587 6.046 30 40 JKEB CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cccc(Cl)c1)CC[C@H](C(C)(C)C)C2 15946135 BKOXHMUNFFMCES-WMMCOQJOSA-N 495.088 7.954 30 40 JKEB Cc1ccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1Cl 16346866 LMFZVJLYSXTXKE-PKAZHMFMSA-N 480.016 5.520 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)o1 16733669 CJCBRJUTIVAFFO-DEOSSOPVSA-N 455.466 5.752 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(F)cc2)c1 18250718 DJRTZFBDRLDZCA-PIIWDFAUSA-N 456.517 5.755 30 40 JKEB COc1ccc(OC)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c1 21722303 WQGFUDFXRGUIJS-VWLOTQADSA-N 459.502 5.509 30 40 JKEB C=C(C)[C@H]1CC[C@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O 33735372 JGNPDWQZTUZFHK-ADFQMKAXSA-N 470.694 7.660 30 40 JKEB CC(=O)O[C@@]12C[C@@H]3CC[C@@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]4[C@@]3(C)CC[C@H]1O2 34911183 FXSMCIIJTCSGGX-KONZDXBDSA-N 458.727 7.766 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC 35450667 JGYJXFGXIXLUMV-FQEVSTJZSA-N 483.634 5.126 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 49777793 GCYZHONUJBNDJH-UXEVJXGNSA-N 455.727 7.465 30 40 JKEB biogenic CCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O 95682034 LIODJDZCWYLWSB-UHFFFAOYSA-N 471.422 5.140 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C 96803917 VOXKDWZDWIVAFM-WUZUTXDTSA-N 491.660 7.774 30 40 JKEB CCCCCCCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n12 98047667 TVVSONMHPCYWMK-UHFFFAOYSA-N 459.037 7.684 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCC(=O)O 100311212 RRAYEALISCMOPB-GZAOZUBMSA-N 466.559 5.095 30 40 JKEB C[C@@H]1CCc2cc(F)cc3c2[C@H]1C(=O)C(CCc1c(O)c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)=C3O 100968109 PEKRLYBKGACEOS-CSTKLKAISA-N 491.534 5.643 30 40 JKEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 101313610 MDMPZMATCVIYMW-LODGOHBISA-N 495.575 5.239 30 40 JKEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5=C(C)C)[C@H]4C3=O)c2C#N)cc1 102829675 IEKPREJNOKFOGB-XWEKRUEZSA-N 458.627 6.591 30 40 JKEB C[C@]12C/C(=C\Sc3ccc(Cl)cc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118934471 YCERGMPVQGEHRU-OAVYFYFZSA-N 459.095 7.289 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1OCC 215054017 BAPYPEDOOGVXOB-DEDYPNTBSA-N 474.376 5.649 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 226662676 XOEFHDXZUDPHKM-HLZCUUNRSA-N 492.575 5.205 30 40 JKEB CCc1nc(C)cc(NCC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]23C)c1O 253504080 QMKTXPISAYWCEZ-YOSIVSIISA-N 464.650 5.787 30 40 JKEB COC(=O)c1ccccc1-n1c(C)cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1C 408591804 VFILBMJTQWUDAE-QXUDOOCXSA-N 499.570 7.430 30 40 JKEB N#Cc1ccccc1CO/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 408595952 YCBUIOHTLAPULQ-DHRITJCHSA-N 466.291 5.359 30 40 JKEB CCN(CC)c1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)c(OC)c1 408740374 FWWUBBGJUORZBB-ODLFYWEKSA-N 460.397 5.196 30 40 JKEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 408812151 NWKGSKSOSSXJIZ-DHRITJCHSA-N 479.385 5.202 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C(=O)N1CC 408847602 QQBLQZVCOIXIAW-VJNSTGJUSA-N 480.373 5.793 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2cc(Br)ccc2O)sc2c1CCCC2 408857014 MPMDDWCIKQYSME-CFRMEGHHSA-N 455.377 6.098 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)S1 408883377 UHFWVCYNXAZJHY-QRVIBDJDSA-N 466.006 6.265 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1Br 408936000 FKLNQFMMZJSSIM-BACCJKGJSA-N 485.425 7.591 30 40 JKEB Cc1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Br)cc1 408938051 KGGKOGCYCSXMMX-FMCGGJTJSA-N 485.294 5.599 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(C)cc3)S2)cc1 408956026 ZOWXMCSNNVICCW-LFVJCYFKSA-N 487.581 5.303 30 40 JKEB C=CCc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OCC)c1O 408994980 KDRKRUVITFYICE-RWPZCVJISA-N 464.587 5.733 30 40 JKEB O=C(Cn1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c2ccccc21)Nc1ccc(Cl)cc1 409101369 XXSREKMPJWWTTO-VPUKRXIYSA-N 471.870 5.793 30 40 JKEB Cc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccccc2)c1 409137352 VZUMRWKCYKAUMA-UHFFFAOYSA-N 459.505 5.473 30 40 JKEB CCc1ccc(/N=C2/S/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)N2C2CCCCC2)cc1 409153805 NBKYUMDDGUFHPJ-AGUGBPJKSA-N 471.670 7.721 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409209890 GQZWRQAROGLUHO-CVKSISIWSA-N 483.362 6.648 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1 409215570 BIRBZXNKXRLCNS-BRJLIKDPSA-N 458.739 6.439 30 40 JKEB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 409216060 HPSQSLJZUFMKGO-UZWMFBFFSA-N 473.528 7.660 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Cl)s2)cc1C(C)C 409290806 VBVSGQLXPLLMDB-UHFFFAOYSA-N 466.006 6.491 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12 409306429 QCTNNBSMNYJJAO-UHFFFAOYSA-N 498.380 6.082 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(Cc2ccccc2)c1C 409315318 UWTHKINNBLSCCP-QGZVFWFLSA-N 491.433 6.021 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(C)(C)C)c2ccccc12 409323185 OQGJLWBKBJZXBW-QGZVFWFLSA-N 493.449 6.556 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Cl)c1 409325897 CLCHRJLAPWEPEX-UHFFFAOYSA-N 476.802 5.824 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccc(C)cc1 409352340 YIAYARANMFXSCB-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1cc2cc(Cl)ccc2o1 409356006 DWRRZCCAAMFEMG-UHFFFAOYSA-N 483.937 5.478 30 40 JKEB CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405986 POKLBEWSNOICJV-GOSISDBHSA-N 457.530 5.140 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]34C)[C@H]12 2038218772 ODSSDTBFHAYYMD-BGXFSLLBSA-N 468.766 8.596 30 40 JKEB Cc1sc(NC(=O)CSc2nnc(Cc3ccccc3)n2C2CCCCC2)c(C#N)c1C 1221521 OJXRLNZKLGNDIB-UHFFFAOYSA-N 465.648 5.655 30 40 JKEB CCOc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 1438202 SCPMDXUGAGCOIG-AFJIDDCJSA-N 470.569 6.082 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2C#N)C1 2074536 KBEGDWOCBPHSNK-CYBMUJFWSA-N 488.560 5.951 30 40 JKEB CCOC(=O)c1c(/N=C/c2c(O)c(Br)cc3oc4c(c23)CCCC4)sc(C)c1C 2260672 WXEYNYFBXDRINB-YSURURNPSA-N 476.392 6.385 30 40 JKEB COc1ccc(C2=C(/C=N/c3ccc(C)c(C)c3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC 2266919 LXUBPGJCSPDKTR-WXKOYPKHSA-N 489.615 7.967 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCOC)C2=O)c(C)c1 3000562 XRYFGWXYDJYRAK-KQWNVCNZSA-N 491.638 5.260 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1Cl 4047763 SEBAFDIJOSKKDQ-YSURURNPSA-N 491.729 5.439 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2 8397409 CISXBMHMTGKCIZ-UHFFFAOYSA-N 454.743 8.649 30 40 JKEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S1 8820863 FALAWKGMEYKSFH-IWIPYMOSSA-N 495.000 6.218 30 40 JKEB Cc1ccc(Nc2nc(N/N=C/c3cccc(O)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 8872833 AVOFJRNWGIRYAQ-AFUMVMLFSA-N 470.493 5.035 30 40 JKEB CCN1C(=O)/C(=C\C=C2/Sc3c(ccc4ccccc34)N2CC)S/C1=N/c1ccc(OC)cc1 9082913 RAKGSGZKDQGOEO-SWHKZQNLSA-N 487.650 6.789 30 40 JKEB C=CCOc1ccc(/C=C2/SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1 9086497 REUXGKUIPQTDMX-PXLXIMEGSA-N 453.995 5.006 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccs1 9271875 VYMMGQCEKJUHGU-DEOSSOPVSA-N 477.582 5.250 30 40 JKEB CC[C@H](Sc1nc(C)c(Cc2ccc(O)cc2)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 9290263 SYUNDQQABZRAEO-FQEVSTJZSA-N 466.632 5.336 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(Cc3ccccc3)C1=O)S2 13080561 NILLPSSNZZRIJV-SCMILFJUSA-N 473.623 6.178 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(Br)c1OCC(=O)N(C)C 13148601 ODXBCRSGRFLKMZ-FMIVXFBMSA-N 482.374 5.364 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](C)Oc1ccccc1 13850500 ICMKBCKLFQXTJN-CQSZACIVSA-N 463.390 5.642 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(Cl)c1C 14134218 ZQIIAWROWRGBDU-UHFFFAOYSA-N 485.053 6.168 30 40 JKEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1ccc(C(C)C)cc1)c1c(ccc3ccccc13)N2 14945076 MVPCZCZRWJZHSN-RPLLCQBOSA-N 453.582 6.563 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(Br)c1O 15016086 UWEMHZFTJKRPJL-NVNXTCNLSA-N 453.745 5.017 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC 18198577 VGEPVVTYFZEJNT-SBUREZEXSA-N 489.572 5.223 30 40 JKEB C=CCn1c(-c2ccc(C)cc2)c(NC(=O)c2ccco2)s/c1=N\c1cccc(C(F)(F)F)c1 27015922 COCUMLNERUILFJ-OLFWJLLRSA-N 483.515 6.808 30 40 JKEB CN(C)[C@H](CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)c1cccc(F)c1 32730832 SDGHGKKUNASRHX-GOSISDBHSA-N 488.407 5.082 30 40 JKEB CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O 36612634 FVWZMCKRFKGCMG-UHFFFAOYSA-N 479.529 5.039 30 40 JKEB CCCCCCCCCCCCn1c(N)c(C(=O)NCCCC)c2nc3ccccc3nc21 97952914 IGBTZIWBIVTORS-UHFFFAOYSA-N 451.659 6.618 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 97954011 VEMKKWOQHDXCDA-AREMUKBSSA-N 485.690 5.989 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)S/C1=N/c1ccccc1 100074389 SRRNGDRADCFZFQ-BMIYWVGJSA-N 494.208 5.707 30 40 JKEB CCCCCCCCn1c(SCc2cccc(OC)c2)nc2cc(OC)c(OC)cc2c1=N 100912914 SCHMVCGBJZZJMO-UHFFFAOYSA-N 469.651 6.194 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)cc1 101072645 OHZSTCRZCLQIST-MOBKVPTQSA-N 462.343 5.692 30 40 JKEB CCCCCCCCn1c(=N)c(C(=O)Nc2cccc(C)c2)cc2c(=O)n3ccccc3nc21 101346968 FMWCTRISTPVWML-UHFFFAOYSA-N 457.578 5.050 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3OC)N(C3CCCCC3)C2=O)Sc2ccccc21 102149253 URYFYPPUDMPDJC-SLJQUXCSSA-N 465.644 6.392 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 102496778 RLFHPEPSASVJRT-ZHHPLPSFSA-N 463.917 5.200 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(OC)cc3)sc2c1 102732511 UUIGQQGDDQQUHB-MOBKVPTQSA-N 474.538 5.395 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1 102926023 BEOXZIXDNUOTFQ-NPJIAGGLSA-N 490.625 5.009 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 102926304 SDSBRKLRGUKKIL-CZNAVJSXSA-N 478.633 5.102 30 40 JKEB Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C(C)C)S1 223554344 ODCRNVXINWKWRS-NSTHGIQOSA-N 468.066 7.041 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2cccc(Cl)c2Cl)SC1=S 408575354 NYXUQIQDSIJLMI-BOPFTXTBSA-N 479.410 5.398 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(C)c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 408726231 APKSTWJEZMXROR-MUFRIFMGSA-N 467.481 6.470 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1 408777844 KBSLIIDZLRVEIR-WGOQTCKBSA-N 453.380 6.564 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)C(=O)N1CC 408843312 DFRQVGSHSCNCRL-MKIIFEJHSA-N 462.974 5.769 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(F)cc3)c2C)S1 408873208 ONDKDCIFJSYUED-NHDPSOOVSA-N 455.942 5.787 30 40 JKEB O=C(COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1Br)Nc1ccccc1 408931532 MVEDNJAHSJNUQT-WKIKZPBSSA-N 492.295 5.931 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408934157 LKNAFXMHPRGDIA-UHBFCERESA-N 499.489 6.766 30 40 JKEB Clc1ccc(-c2ccc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)o2)cc1Cl 408976347 FKORMUKDSBJXBB-WKULSOCRSA-N 481.448 9.175 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409031653 JWJJHXOKHBZWKI-VPUKRXIYSA-N 489.347 6.041 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 409041368 ZZNSTIYTFGTKPV-JBQSXSRFSA-N 486.218 6.710 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O 409051044 HEFPHUSQVABBKQ-IWIPYMOSSA-N 474.513 5.392 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 409088119 DGQRNUIWZKWPOO-MOSHPQCFSA-N 479.286 5.281 30 40 JKEB CCOc1cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1C#N 409143016 TVLCMIRWOIDXTN-DEOSSOPVSA-N 492.984 6.000 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409200795 JBBOEQQYTREDOT-KKMKTNMSSA-N 464.827 7.127 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Cl)c(OS(=O)(=O)c2ccccc2)c(Cl)c1 409209749 HRMYRFLUJREJEL-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3Cl)c2C)S/C1=N/c1ccc(OC)cc1 409233588 GNPUPMBFJGLBTM-VCICBFQVSA-N 466.006 6.380 30 40 JKEB CC(C)(C)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409276641 UOWOEESNODITEG-UHFFFAOYSA-N 451.526 6.117 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C(C)C)O[C@H]1c1cc(Cl)cc(Cl)c1OCC(=O)O 2037879163 BQYLIUWSPDINSW-IZORYLLQSA-N 497.846 7.572 30 40 JKEB CCN(CC)c1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 844255 CWHBUALGZFESHF-MHZLTWQESA-N 458.602 5.287 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1OC 852473 PHFUBHUCWFHUAT-UHFFFAOYSA-N 495.604 6.344 30 40 JKEB O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 2293285 WHZKGYPVPBFDIE-QGZVFWFLSA-N 455.361 5.675 30 40 JKEB Cc1cccc(/N=C/c2cc(Cc3ccc(O)c(/C=N/c4cccc(C)c4C)c3)ccc2O)c1C 3089230 UJSAJCQIGWLCAY-XYHIKERESA-N 462.593 7.423 30 40 JKEB O=[N+]([O-])c1ccc(Oc2cccc(/C=N/c3ccc(-c4nc5ccccc5s4)cc3)c2)c([N+](=O)[O-])c1 3143711 ONCJIJMYIJEWRC-JVWAILMASA-N 496.504 7.323 30 40 JKEB Cc1ccc(NC(=O)CC(C#N)(CC(=O)Nc2ccc(C)cc2)c2nc3ccccc3s2)cc1 3299670 BQUCIJHLMSNLSJ-UHFFFAOYSA-N 468.582 5.732 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc([N+](=O)[O-])cc3)c(C#N)c2-c2ccc(OC)cc2)cc1 3665959 QLSYDIPHGUMZLR-LQKURTRISA-N 453.454 6.161 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 3666507 QLTWPZSBBOWKSR-NDENLUEZSA-N 489.811 7.117 30 40 JKEB CCOC(=O)CCCCCCCCCC[N+](CC)(CC)CC(=O)c1ccc(NC(C)=O)cc1 5030672 XQDKOQKZRFQBHG-UHFFFAOYSA-O 461.667 5.758 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)sc2c1CCCC2 6445056 OEMAWMXEELBPLP-UHFFFAOYSA-N 490.589 5.011 30 40 JKEB COc1ccc(/C(C)=N/N=C2/N=C(O)[C@@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 8385355 QDOUUEQOADNBAG-FVWOBLMASA-N 465.362 5.183 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccs2)c1 8740637 ARPJIACEAYIHQN-FQEVSTJZSA-N 462.552 5.458 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)cc1 8820970 FBCOJISIGBMIDJ-UDWIEESQSA-N 459.354 6.544 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1 9575729 AYKXVKFXCUKHJF-MTJSOVHGSA-N 471.328 5.141 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)c2C#N)C1 9727559 PDRDDLLJQJXQBQ-CQSZACIVSA-N 455.653 5.305 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 12630353 ZQLDRCPZAKGKNQ-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)(C)Sc1nc(-c2ccc(Cl)cc2)ccc1C#N 13578792 JIXLYLLUBSOCIL-UHFFFAOYSA-N 466.950 6.000 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccncc1 14110492 VBGBJJMYQVDYSK-MRXNPFEDSA-N 480.663 5.175 30 40 JKEB Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2c3c(cccc13)CC2 16450143 OCMSKBRZWLMKCK-WKULSOCRSA-N 476.801 7.401 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)n1ncnc1N2 18197942 YQACJSSWLIQACK-CLOONOSVSA-N 454.555 5.334 30 40 JKEB COc1c(Br)cc(Br)cc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 22741456 VPDGXBHLAOZPQL-VIFPVBQESA-N 484.213 5.530 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1C 59104508 GHXVCEDZTPEDOV-RDRPBHBLSA-N 469.610 7.775 30 40 JKEB CCCCCCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C 97982291 QBKLMIMVZBEDSQ-LYBHJNIJSA-N 460.600 6.161 30 40 JKEB COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cc(Cl)ccc3C)C(=O)c3ccccc32)cc1 100822322 BBCFZPCTFOPFHK-QYQHSDTDSA-N 466.946 5.027 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)c(C)c1 102860358 AUBCSURWDNQMNS-ONQGDUAMSA-N 484.596 5.753 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 102883117 CPWDFGHFTCKBRB-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102927210 TZBMFUGSWITDRK-NPJIAGGLSA-N 498.604 6.363 30 40 JKEB F/C(=C\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103531272 IJYPRMYVMMSDPC-IWQZZHSRSA-N 496.107 7.166 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N/c1ccc(OC(F)F)cc1 105756125 BVXIIHDVKPLUAH-CUBIIZMHSA-N 479.936 5.396 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Br)cc2F)cc1)NCCc1ccccc1 408802855 IGUKJIRWJFOWLI-DICXZTSXSA-N 455.327 5.077 30 40 JKEB CCOC(=O)Cn1c(C)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c2ccccc21 408818254 PFNSORIQFZGMBS-WJOKGBTCSA-N 492.619 6.976 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1 408894274 HHDKPFRULZTDHP-MTJSOVHGSA-N 489.811 7.117 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(C)cc1 408913990 RYEUJUUUMFNSEH-BQDPPGCGSA-N 467.594 6.460 30 40 JKEB Cc1ccc(Sc2oc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2Br)cc1 408915813 ZIGKCDXPNIMKIG-CIAFOILYSA-N 465.394 5.123 30 40 JKEB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)o2)cc1 408962685 JFRCUGYTOKMPCC-YBFXNURJSA-N 457.338 6.348 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1ccccc1Cl 408981229 AGQXCLJOLYQLQD-RWPZCVJISA-N 492.000 6.836 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c1OC(C)C 409009911 CNBMEDGWZSFKNW-SXKLWZONSA-N 452.576 5.265 30 40 JKEB C=CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OCC 409082439 SOEDEJGDFGMAPQ-NTFVMDSBSA-N 464.587 5.864 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3c(OCc4ccccc4)ccc4ccccc34)c2C#N)C1 409090531 NSIQJDUDKFIZKX-LGBKSJOCSA-N 478.661 8.254 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1cccc(Cl)c1 409092254 UPSNKNKZRUCLCH-ODLFYWEKSA-N 498.760 6.035 30 40 JKEB O=[N+]([O-])c1cccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 409188759 GEMXZIUQVIYVMV-FMCGGJTJSA-N 490.151 6.449 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409202282 QODOYHSJIVNGQL-LGJNPRDNSA-N 459.329 6.938 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C1=N/c1ccc(OC)cc1 409230541 ZERSSERCPOFYIB-AOFZEWBLSA-N 462.546 6.037 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc(C(F)(F)F)c1 409279248 GUNWTQJWIBSVNX-UHFFFAOYSA-N 475.268 5.159 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(C(C)C)c3ccccc23)cc1C(C)C 409296619 ISKJJEXQGLHXFT-UHFFFAOYSA-N 492.623 6.922 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409355660 DLRINFMTRXQTQY-IBGZPJMESA-N 485.613 5.148 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409360255 ZLXQGHMEPDECOU-HSZRJFAPSA-N 491.661 5.247 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCCC)CC[C@]4(C)[C@@H]3CC[C@@]12C 504267984 HJPRFXLYHWGFAI-SJLJQOLWSA-N 470.782 9.418 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccncc2)c1C 1531285076 FCYBDSLRISOWCH-FYDYWCEBSA-N 478.394 5.357 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 708246 OXSJJHTYAPZJSG-JLCFBVMHSA-N 476.787 6.181 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 823439 IISBWMNLZODLFV-SANMLTNESA-N 459.586 5.821 30 40 JKEB C=CCn1c(COc2ccc(CCC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 938159 JCAAXGMIOFAEJD-UHFFFAOYSA-N 471.026 5.688 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC 2057177 BGAWKHDFQDSZJV-QMSJJHEMSA-N 461.499 5.421 30 40 JKEB CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 2083004 WLTNVLGKBUFFBN-XMMPIXPASA-N 465.977 5.566 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 2208521 REFLFIICMDQOKI-UHFFFAOYSA-N 456.999 5.298 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(F)c(Cl)c1 2403221 YEHNURUMZBOCFD-UHFFFAOYSA-N 463.944 6.047 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4Cl)nc3c1[C@@H]2c1ccccc1 2406017 QZYPDPDTHQJNOK-HXUWFJFHSA-N 491.378 6.266 30 40 JKEB CN1/C(=C/C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)C(C)(C)c2ccccc21 3247819 DZQPZLHHZCGFRT-LFVJCYFKSA-N 470.598 5.559 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(Cl)cc1Cl 6077155 WIHVVAMTJDUVLE-SANMLTNESA-N 491.418 7.446 30 40 JKEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 8426677 IOQLXOYQKQLWLM-SBGXGKRISA-N 477.561 5.037 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1Cl 8820896 ZRFZABYEYATRHY-UCQKPKSFSA-N 499.419 6.863 30 40 JKEB O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 8821062 BZURDMHRPFDIBR-WOJGMQOQSA-N 470.304 5.509 30 40 JKEB CCCC/N=C1\S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)N1CCCC 8821664 HUHXDXFBJVTAJU-NMRWETQTSA-N 487.065 6.800 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1 8836650 WGTGZPRVVULFHD-NRFANRHFSA-N 462.477 5.666 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)c(C)c1 9085832 QQRTZLMTQBGBMB-VWLOTQADSA-N 472.541 5.053 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1 9271518 PRACPJVOBGPCCH-NRFANRHFSA-N 478.476 5.366 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 9275538 WTZJCXBMJDPNML-JOCHJYFZSA-N 490.968 6.131 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1 9275718 YJBOLGUSMABGMV-JOCHJYFZSA-N 476.504 5.974 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccco3)N4)c2C#N)C1 9305248 UQWMDFLVVXNLSS-FVMIAERFSA-N 475.496 5.447 30 40 JKEB Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c1C 10211543 AMTQPSUBWPINNQ-UHFFFAOYSA-N 486.572 5.181 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(C(C)(C)C)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 14730313 ZVKBBMUZTCNEJN-UHFFFAOYSA-N 486.595 5.452 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cccc([N+](=O)[O-])c3)sc3c2CCCC3)c(OC)c1 15946405 UGJDZERCKIMJIC-AFUMVMLFSA-N 465.531 5.555 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2cc(Cl)ccc2C(=O)O)o1 16577970 RTPJPCFKVPDLOE-NDEPHWFRSA-N 497.978 7.761 30 40 JKEB CCOc1cc(/C=N/c2ccc(NC(=O)c3ccccc3Cl)cc2)ccc1OCc1ccccc1 16689210 WBKWNEVUSUAEOQ-ZCTHSVRISA-N 484.983 7.321 30 40 JKEB CC(C)(C)c1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(Cl)cc3)s2)cc1 16751500 NBENIIACPOFZDB-STBIYBPSSA-N 489.044 7.459 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)/C=C/c2ccc(Cl)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 18077239 OHDFZYXJOSOISQ-BJMVGYQFSA-N 490.970 5.207 30 40 JKEB C=CCOc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC 20035596 ZUFBJTDQACOYGY-PGMHBOJBSA-N 451.544 5.194 30 40 JKEB C=C(C)[C@@H](CC=C(C)C)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O 33832191 CDNAGJNJVFLMRS-SIBVEZHUSA-N 492.612 6.815 30 40 JKEB biogenic,in-vitro C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cc(Br)ccc1O 38172915 ASGORWMBFRWSMR-UHFFFAOYSA-N 487.423 5.255 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 44858743 YGRSMCMUQUCVRE-RUZDIDTESA-N 470.573 5.501 30 40 JKEB COc1ccc(OC)c(/C=C2\CC(C(C)(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1 83312613 GYQBVWMBQVVKTJ-ZIOPAAQOSA-N 450.575 6.213 30 40 JKEB COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)C/C(=C/O)C(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 95949898 UUNHONFHQDYGRZ-GHNJYOSKSA-N 496.732 7.582 30 40 JKEB C=C([C@@H]1CC=C(C)C(=O)O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 96023850 GNMZYIRHZHRDGC-GJHSOGOJSA-N 468.678 6.188 30 40 JKEB biogenic COC(=O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)c1 100278524 AJDHIMMVTLLIJO-CFFWXSDVSA-N 486.593 6.670 30 40 JKEB CCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCC 100302695 FZGBADVTTLOFPU-UHFFFAOYSA-N 470.735 7.931 30 40 JKEB C=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(C(=O)OCC)ccc21 100874125 DJYVVTKQUDHQQU-YCNYHXFESA-N 493.588 6.022 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1 102493296 BKNOHFOJVOZCPW-IUKMQXEJSA-N 499.051 5.447 30 40 JKEB O=C(CSc1ccccc1/N=C/c1cccnc1Cl)N1CCN(c2ccc(F)cc2)CC1 215724599 KVUBJWWUBHNZOJ-LQKURTRISA-N 468.985 5.066 30 40 JKEB COc1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F 245241535 IGMLVIBGKJFADA-DUVLSJBQSA-N 454.513 6.121 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]12C 253617470 OGQSCKVJUCZPJK-HWDNEGQTSA-N 490.772 9.256 30 40 JKEB O=C(COc1ccc(Cl)cc1/C=C1\SC(=Nc2ccccc2)NC1=O)Nc1ccccc1 408530021 KDLNXGVXWWXHPN-STZFKDTASA-N 463.946 5.249 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 408595197 LCLGVHXIBYDGDG-UHFFFAOYSA-N 495.004 5.589 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(OCC)cc2)c1 408671669 ZVUPXCZOANSORJ-UHFFFAOYSA-N 496.648 6.740 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1 408754748 HZHHFRSKGRGEEB-MTDXEUNCSA-N 455.583 7.467 30 40 JKEB COC(=O)Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c2ccccc21 408767034 HWRJJYPBYAFGPP-HSIVCTKQSA-N 473.598 5.751 30 40 JKEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCc1cccc(F)c1 408932591 XVGLZGKOHWTDDE-LQKURTRISA-N 499.380 5.763 30 40 JKEB Cc1ccc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1 408942444 QUJPVVAXNUBNKL-PNIKUOOMSA-N 470.616 8.151 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OCC 409082618 QJDYLVPMMQPAIK-QOMWVZHYSA-N 462.549 5.660 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)c2C)cc1 409187258 OCQDOKKQMSJKTM-XKZIYDEJSA-N 451.979 6.038 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)Nc2cccc(C)c2)cc1 409212927 SICPKEJYRDEUKT-CVKSISIWSA-N 467.363 5.924 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1C(C)C 409214750 YNWIZVJUZQEBNS-SACJYJSVSA-N 452.023 6.432 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(F)c2)cc1 409293442 YMRVFVMCSBRJAB-UHFFFAOYSA-N 466.310 5.068 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1OCC 409331230 MVXPYEVIMVKECI-ODLFYWEKSA-N 466.411 6.363 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/c1oc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)c1C#N 409357806 RJMOHKNUYWBRCZ-QXUDOOCXSA-N 470.572 8.405 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Cl 863539 ZRRYAKYZJSPKEO-GKVSMKOHSA-N 481.976 5.282 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2c(O)ccc3ccccc23)[C@@H]1N(O)C(=O)NC1CCCCC1 1243769 JHBPYCYZHFTARA-LSCMLXDISA-N 472.636 5.051 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3 1899959 SQLHJSQEYGJZBZ-UHFFFAOYSA-N 456.677 6.669 30 40 JKEB CCC[C@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C(N)=O)C1 2100370 QLISSSINYNQHQL-ZETCQYMHSA-N 484.384 5.159 30 40 JKEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2267932 AEPQHRSSURMURY-UHFFFAOYSA-N 483.652 6.624 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2sc3c(c2c1=O)CCCC3 2366952 XUEOVWXPQWUWSC-UHFFFAOYSA-N 453.633 5.179 30 40 JKEB Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCC4=CCCCC4)c(C)nc32)cc1 2418571 MTUHBPHTEYHPGE-UXHLAJHPSA-N 476.584 5.684 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)cc2)nc1C 2703861 KROQPCOEYITBIN-LJQANCHMSA-N 492.940 5.304 30 40 JKEB COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(OC)c3)C3=C2CC(C)(C)CC3=O)cc1 2797368 XGFVHMYLJTXFCN-UHFFFAOYSA-N 485.624 6.594 30 40 JKEB CCCCCCCC(=O)Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 3666362 QDIGAFPYTPRXCW-AGTZKDDFSA-N 493.603 6.349 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc(OCc2ccccc2F)c1 3669491 AWMCIGGIJAPHTE-WJOKGBTCSA-N 477.579 7.867 30 40 JKEB CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 8219063 ASWBNKHCZGQVJV-QHCPKHFHSA-O 496.646 5.212 30 40 JKEB biogenic,in-vitro CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)ccc2OC)C1=O 8395914 YSIBJHIUSGZNRW-ATVHPVEESA-N 460.349 5.001 30 40 JKEB CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1 8413935 WXGLWKQGFHOMFT-HSZRJFAPSA-N 457.599 5.847 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8744048 LNJFLFJRPFAYPT-HSZRJFAPSA-N 488.565 5.942 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8905259 SHEDXMLWTIIAAY-NRFANRHFSA-N 462.571 5.622 30 40 JKEB O=c1c2c(nc(N/N=C/c3ccncc3)n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 9144821 WEPIGBWXWNPKNP-UZWMFBFFSA-N 475.596 5.558 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9158916 JIYCYHCORGNTCD-QHCPKHFHSA-N 497.378 5.954 30 40 JKEB CC/N=C1\S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1CC 9311481 AAYMTICWZHKWOE-XFKFKZEQSA-N 475.408 5.349 30 40 JKEB C=C(C)Cn1c(SCc2ccccc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 9424444 CLOJIMPOJHFBTF-UHFFFAOYSA-N 477.073 7.190 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9425012 WUYZKAJJXFFXHM-QHCPKHFHSA-N 480.948 5.988 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccc(C(=O)O)cc2)C2=C1CCCC2=O 12629939 VRZYWTIXBZDIOK-UHFFFAOYSA-N 491.971 5.660 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)c2C#N)C1 13112284 BUNGUQMEYFIDQC-CQSZACIVSA-N 496.614 5.280 30 40 JKEB Cc1cc(/C=C2\S/C(=N/C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1C1CCCC1 15228895 ZECIPTSNLHMTTO-SJRNUSAWSA-N 453.696 7.158 30 40 JKEB O=C(/C=C/c1ccc(Cl)cc1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21 15906106 NCSRHEWZICDIMP-ZTZPXUSLSA-N 499.739 5.387 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920359 DWJDIHAGRDTHIN-DEOSSOPVSA-N 488.565 5.068 30 40 JKEB COc1ccc(C(=O)Nc2sc(N/N=C/c3c(F)cccc3Cl)nc2-c2cccs2)cc1 16751634 VIMQPWLWLLHKRM-BRJLIKDPSA-N 486.981 6.371 30 40 JKEB Cc1ccccc1-n1c(-c2ccccc2)cs/c1=N\N=C1/CSC(=O)N1Cc1ccccc1 16941022 HWYOVDSRJRHRDX-BOQRKYGMSA-N 470.623 6.097 30 40 JKEB CN1/C(=C\C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)C(C)(C)c2ccccc21 18061141 YXBSGVOYAVDELP-YSMPRRRNSA-N 468.578 6.001 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 19892435 YEUQHJQORBHYFU-DFHRPNOPSA-N 489.612 5.717 30 40 JKEB COC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c(C#N)c1C 20395099 HHMRILWTIGPDGJ-UHFFFAOYSA-N 455.539 5.799 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccco1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)c1ccccc1N2 21722815 YNECMXKGBPCEEZ-QHCPKHFHSA-N 472.925 5.441 30 40 JKEB CC(C)c1nnc(S[C@@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1Cc1ccco1 22133486 MOEYASVAUVMCIM-NIZGNDASSA-N 450.608 5.404 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S 26967911 KFTMRBFICZAWAI-ZPGCQJFOSA-N 468.427 5.570 30 40 JKEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 33736549 ADRZRTLEYILJOS-UHFFFAOYSA-N 460.962 5.183 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C(=O)N2c2ccc(C)cc2)cc1 33761745 PRGOFJZXWOVQCY-BXHPTCRHSA-N 469.393 7.124 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147163 UDUBRBAUUIAKKM-HHHXNRCGSA-N 485.580 5.396 30 40 JKEB CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)O)c2)cc1 59663683 FOFMWXLODLLRRR-UHFFFAOYSA-N 454.607 7.684 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 100127212 KXODFQBUPQHIPJ-SBUREZEXSA-N 469.628 5.112 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c(C)c3)cc12 100822118 BIPZERSTLDJBLN-UHFFFAOYSA-N 478.010 6.631 30 40 JKEB CCCCCCCCC/C=C/C[C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O 100944220 UYZJIPGWTKKZDN-JBOJMBJVSA-N 451.607 7.595 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccccc2Cl)cc1 102492333 UYVZLTUJEGEYBB-MRJHHRETSA-N 460.942 5.884 30 40 JKEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102561911 VZJCYIUUBWVNQL-MOBKVPTQSA-N 450.491 5.080 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 102725634 UZAUSVIBPLAPFB-AYWGPLOBSA-N 488.540 5.633 30 40 JKEB S=C(/C=C1\SC(=N/c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1)Nc1ccccc1 104311453 CSEXUSPPVBOWEZ-GSARMYMRSA-N 490.657 7.981 30 40 JKEB CCC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c(C#N)cc2C1 215707320 OMTVVHCBSVLNLQ-MRXNPFEDSA-N 462.541 5.639 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccc(F)cc1 408531864 MOLUMTHEQSKPBV-XKZIYDEJSA-N 482.964 6.267 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OCC 408766124 PDFODWKCRXZBGE-BKUYFWCQSA-N 487.419 5.867 30 40 JKEB CCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cccc1OC 408912198 MHQPRAVWAFJRNZ-BDOZFWBASA-N 458.583 6.519 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 408913468 UZUMGYIAQOTDMB-NTFVMDSBSA-N 474.948 6.681 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)S/C1=N/c1ccccc1 408928692 DJPAEFBVHNGRJJ-ZUWPAUFWSA-N 489.037 6.166 30 40 JKEB C=CCOc1c(Br)cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1Br 409068835 JADDWFLBBNHTIK-NYAPKIOYSA-N 479.094 5.636 30 40 JKEB Cc1cc(C)nc(Sc2ccc(/C=N/c3sc4c(c3C(=O)Nc3cccnc3)CCCC4)o2)n1 409161281 MDLQDHDNMFGMNN-MZJWZYIUSA-N 489.626 6.176 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)cc1 409199014 AQCKICIBMGOXTB-BUVRLJJBSA-N 474.376 5.675 30 40 JKEB Clc1ccc(COc2c(Br)cc(/C=N/c3ccccc3)cc2Br)cc1 409199127 BNTZUPFTLXNNAE-WYMPLXKRSA-N 479.599 7.195 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCc1ccc(C)cc1 409238672 KTEWNVBEZIZOEK-GPCSKMTCSA-N 490.600 6.736 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cn(Cc2ccccc2)c2ccccc12 409287665 XUSJTOFQZQCSEE-UHFFFAOYSA-N 494.554 6.695 30 40 JKEB CC(=O)Oc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409307950 VQFBDDDKODMNIX-UHFFFAOYSA-N 457.873 5.271 30 40 JKEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 409310875 XCBYFSVBKKRHRV-UHFFFAOYSA-N 484.394 5.130 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC 409313451 CBIMWSBKJXMUAD-GFCCVEGCSA-N 478.774 5.225 30 40 JKEB C=CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409321369 GABBACMLKLMIJU-AWEZNQCLSA-N 485.338 5.028 30 40 JKEB N#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc1 409358665 MTINRMPAWMBADT-SXGWCWSVSA-N 465.781 5.411 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=Nc4ccc(F)cc4)NC3=O)c2)cc1C 409379325 WEAVGTQDUJRIQS-UCQKPKSFSA-N 475.545 5.352 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(OCC)cc2)c2nc3ccccc3nc12 2396451 OVKUDINIOWZZDJ-UXHLAJHPSA-N 472.593 5.148 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Br)ccc2OC)C3=O)cc1 2427262 GDBOGJBPMNGHFL-FMCGGJTJSA-N 495.325 5.440 30 40 JKEB C=CCOc1ccc([C@@H]2SCC(O)=Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1 2449518 BSCYLNBYZWAWOE-MHZLTWQESA-N 467.594 6.837 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1 2634302 AZRSCDBWZUCKKP-UHFFFAOYSA-N 463.607 5.118 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2C#N)C1 2769845 MVMKGKGUUCYXDN-ZDUSSCGKSA-N 463.513 5.644 30 40 JKEB Cc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4S[C@]32c2ccccc2)cc1 3772522 BIYMQHDYSXKKFC-SSEXGKCCSA-N 474.585 6.393 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 8384327 UKBQILWQTWFOAB-FQEVSTJZSA-N 480.542 5.127 30 40 JKEB COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S1 8821026 VUMDECNMVUVQAN-XDHOZWIPSA-N 455.333 5.609 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8893775 TWEYJRGDTKSFIG-OAQYLSRUSA-N 452.894 5.208 30 40 JKEB Clc1nc2ccccc2cc1/C=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1 8934989 GVDGQBXGQXGJEO-MZJWZYIUSA-N 488.776 6.707 30 40 JKEB CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 8951418 LVONZUFUKPRUTF-QQZPLFJDSA-N 481.068 5.758 30 40 JKEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 9066929 KLBNBDZEHMILTB-FJOMVMCCSA-N 491.588 5.775 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 9236428 PLZQRQXDLJMJRV-FQEVSTJZSA-N 452.507 5.081 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OC 9261367 QJSNSCYTPNVJAA-OQLLNIDSSA-N 457.766 5.946 30 40 JKEB COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(/N=C4\NCCCS4)cc3)cc2[N+](=O)[O-])cc1 9512362 ZRMFYGLQLLYMIK-QLKAYGNNSA-N 489.553 6.006 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc1 9805250 VZIKJQHLGLWLLB-HPMVVLTCSA-N 486.615 7.554 30 40 JKEB Cc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@@H](c3cccs3)C2)o1 12532755 JXTCCHNSABKZQI-LJQANCHMSA-N 450.589 5.311 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(C)cc2C)c1 13286057 RWDROAQVYJWIBS-SCMILFJUSA-N 457.624 6.791 30 40 JKEB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1 13799524 RLJZWJCLGUDBNR-YVLHZVERSA-N 487.393 6.506 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1OCC 15227101 GCQIZAXQMGZOHC-WOJGMQOQSA-N 495.384 5.226 30 40 JKEB Cc1ccc(N(C[C@H]2Cn3cccc3/C2=N\OC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 17166956 VQBIWHQWTXQENU-FJOMVMCCSA-N 463.537 5.334 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)cc2)OCO4)cc1OC 18199971 MYWNWOQQDOIPQS-HMILPKGGSA-N 469.537 5.699 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 27061675 TYVIDFLHLGAGLP-OAQYLSRUSA-N 485.945 5.210 30 40 JKEB CN1/C(=C\C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(C)(C)c2ccccc21 29491895 CFLMYEVNSQZEFB-PKAZHMFMSA-N 495.554 5.716 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccc(C)cc1 59135523 LGQGHYDSZVJMBT-LFVJCYFKSA-N 470.500 5.948 30 40 JKEB COc1ccc(Br)cc1/C=C1\S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 83319166 AUKBBSRMCJRVSH-KHHYFDFNSA-N 493.426 6.130 30 40 JKEB COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1 100292730 ZTINWJDLPRKMIB-FSJBWODESA-N 480.527 6.164 30 40 JKEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101308203 VAGFRBUJGBKBSG-ORCCHTDZSA-N 493.050 5.088 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102508052 MLZFKHUKHTYWGE-ZHHPLPSFSA-N 476.598 5.908 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102709446 BGUUMKPXOOWAPM-CJJGVWJISA-N 496.632 6.917 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1 102860130 PFAJQZKSQGXPSX-YDJIHCHBSA-N 464.474 5.053 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@@H]3c3ccccc3F)sc2c1 102870072 ODSPLFRJUYQALV-AYWGPLOBSA-N 488.540 5.633 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2ccccc2)/C1=C(\O)c1ccco1 102897304 FLBOYHDFSBFNCK-WOOAAIBNSA-N 493.541 5.189 30 40 JKEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102928418 FQFMTZPQVIUQTR-NKHPTUSLSA-N 493.600 5.037 30 40 JKEB C=C[C@@H]1C[C@]23C[C@H]([C@H](OC(=O)C45CC6CC(CC(C6)C4)C5)c4ccnc5ccc(OC)cc45)N2CC[C@@H]13 253612097 PDOFQGBTKHOAJN-FJNVHAEGSA-N 498.667 6.083 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCCC(C)C)[C@]1(C)CC3=O 256765674 MMVITYGCRCBTDU-HNUWEIOYSA-N 498.748 7.488 30 40 JKEB Cc1ccc(-c2noc(SCC(=O)Nc3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)n2)cc1 408639505 XZMMSZBJPZHSJG-UHFFFAOYSA-N 492.560 6.575 30 40 JKEB COc1cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCc1ccc(C)cc1 408735707 VNBCPICIOCFVAG-VNTWQREPSA-N 486.387 6.604 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)cc1C 408757329 YPFMWXVIHVRYCR-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCc1cccc(F)c1 408768583 YPLZBASCUBPXIQ-ASZNLBCTSA-N 474.601 6.295 30 40 JKEB O=C(O)c1cc(/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)ccc1Cl 408855433 FAHAAGITSFIEEI-AFPJDJCSSA-N 471.159 6.949 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc(Br)c1OCC#N 408906486 BXALORMSALCAEA-ZVERUENYSA-N 486.391 5.372 30 40 JKEB N#Cc1ccccc1COc1ccccc1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O 408918012 FANGGZBEXHVGMW-YDZHTSKRSA-N 471.494 5.282 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(Cl)c1OC 408941236 OZSGJENFUYXSDO-MCYGPAAJSA-N 473.016 7.633 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c1C 408967363 QDFIZTGOIXLTOJ-YOIRLTMBSA-N 450.007 6.544 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)o3)S2)cc1 408993160 UXXRRYFOZONDRE-WQRHYEAKSA-N 494.579 6.149 30 40 JKEB Cc1[nH]c2ccccc2c1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2 409080698 MGXJARFSTQQRJY-IBXYZLMUSA-N 469.654 7.692 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)c3ccccc32)cc1 409127722 FRIZZWXIPMLTQY-MSXFZWOLSA-N 469.953 6.456 30 40 JKEB COc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(C)cc2)cc1 409210650 JXZBRPFMFOKFRQ-DHRITJCHSA-N 489.207 6.858 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccc(OC)cc1 409228501 ASOOFZRNVSNNBA-PHSRYYMBSA-N 489.553 5.806 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccc2C)c1C 409291171 WPRWGLSJNRNRSV-UHFFFAOYSA-N 477.406 5.628 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OC 409292552 HBWLJCTWEAQUQZ-UHFFFAOYSA-N 487.865 5.635 30 40 JKEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1)Nc1ccc(F)cc1 409297524 KTYLSZHWPKYSHM-UHFFFAOYSA-N 498.558 5.483 30 40 JKEB CC(=O)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409298337 MUGADPUEZZQESG-UHFFFAOYSA-N 457.873 5.271 30 40 JKEB CCOc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1OC 409306436 ZXGYVFSMXFCOKX-UHFFFAOYSA-N 484.394 5.496 30 40 JKEB N#CCn1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21 409314494 RPBXZZFSQNDTLK-UHFFFAOYSA-N 488.389 5.567 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409347296 NXGGRAVYHBNLEJ-XMMPIXPASA-N 491.661 5.247 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)c1ccc(Br)cc1 409355845 DUMROMDZAIONBT-UHFFFAOYSA-N 486.435 5.904 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3c(F)cccc3Cl)n2)cc1 1914957 OODJQNXQYUNGFN-UHFFFAOYSA-N 460.961 7.381 30 40 JKEB N#Cc1c(/N=C/c2cn(Cc3ccccc3)c3ccccc23)oc(-c2ccccc2)c1-c1ccccc1 1950160 OAUNBMWLOCVZNH-XICOUIIWSA-N 477.567 8.239 30 40 JKEB CCOc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(OCC)c1OCC 2093241 WTDFBPQKJNJIOQ-QGZVFWFLSA-N 470.635 6.219 30 40 JKEB CCCCCCCCCn1cc(OC(=O)C(C)C)c2c1nc(C(C)C)n1c3ccccc3nc21 2203853 KYKOYUDZDKELJU-UHFFFAOYSA-N 462.638 7.273 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC)C2=O)cc1 2284154 UWVWFKRQWXVASJ-QJOMJCCJSA-N 475.639 6.105 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(OC)cc1 2442747 PXKVGUXFDZDQSP-UHFFFAOYSA-N 456.571 5.538 30 40 JKEB CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 2757643 LONRDWDYTCXZQD-HSZRJFAPSA-N 486.450 6.319 30 40 JKEB O=C(CSc1nnc(-c2cccnc2)n1/N=C/c1ccc(Cl)cc1)c1ccc(OC(F)F)cc1 3312717 XASKVOFETUNBMG-KVSWJAHQSA-N 499.930 5.452 30 40 JKEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(N(C)c3ccccc3)cc2)n2c(nc3ccccc32)N1 5918504 IDLADDIHYXDLDS-GDLZYMKVSA-N 470.576 6.976 30 40 JKEB CCc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1C#N 6135441 KSFKTYWZEGHFQO-UHFFFAOYSA-N 484.024 7.234 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3cc(C(F)(F)F)ccc3Cl)NC2=O)cc1OC 8820746 XEZMEUIHCWSMKA-MFOYZWKCSA-N 456.873 5.658 30 40 JKEB N#Cc1c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 8873676 JGURPBDDXUOIMJ-YRNVUSSQSA-N 473.444 5.639 30 40 JKEB CC(C)(C)c1cc(/C=N/Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc(C(C)(C)C)c1 9461367 RRWDQYODKMVKDC-FDAWAROLSA-N 471.048 7.991 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1C[C@H](C)C[C@@H](C)C1 9714462 CKLNJAHNCYTPAQ-NHCUHLMSSA-N 476.646 5.307 30 40 JKEB CN1CCN(c2nc(SCc3cccc(C(F)(F)F)c3)nc(-c3ccccc3)c2C#N)CC1 12950008 HNEVTSBPBNCWIZ-UHFFFAOYSA-N 469.536 5.078 30 40 JKEB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 13063169 HDDYPPCKBYJANT-UHFFFAOYSA-N 481.599 5.191 30 40 JKEB C=CCn1c(S[C@@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(C(C)(C)C)cc1 13164956 WZFYQJMEKBHVSP-HNNXBMFYSA-N 451.621 6.393 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc3ccccc23)cc1 13548591 FHZDDOWRCJEECM-AREMUKBSSA-N 464.521 5.412 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)ccc1O 13568623 WLGGCACNUICCEE-CBZJRKILSA-N 460.961 6.424 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccs3)sc2c1 13570751 LOKHIAZYNOPXBG-SFHVURJKSA-N 452.582 5.765 30 40 JKEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@H](c1ccc(OC(C)=O)c(OC)c1)c1c(ccc3ccccc13)N2 14945103 BMDZSXLQSKWJJJ-SHQCIBLASA-N 499.563 5.373 30 40 JKEB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 15913193 OWEOSJSPQJIXOR-XMMPIXPASA-N 479.001 5.603 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3)c2c1 15920358 UZQGEZDFIMEELB-HSZRJFAPSA-N 458.539 5.059 30 40 JKEB C1=C/C(=N\c2ccc3c(c2)N2CCN=C2S3)C=C2C1=N[C@@]13CCCC[C@H]1CC1=C(CCCC1)N23 16034441 YEKQMOWNYIAEQQ-PPOZDOKPSA-N 467.642 6.369 30 40 JKEB Cc1cc(C)c2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3C)nc2c1 16268799 XWRWMAHPMCHLSD-KBKYJPHKSA-N 469.766 7.292 30 40 JKEB C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2[C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)C1 17150062 VDIIHEHVGUOXGD-ADSBAMQRSA-N 495.623 7.294 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 19938447 XLBYLVWZUZUKAI-AFMDSPMNSA-N 490.644 5.228 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(OCc4ccccc4)cc3)c3ccccc3S2(=O)=O)cc1 32984155 SYZDIVJMNHFPBT-UHFFFAOYSA-N 481.573 6.224 30 40 JKEB Fc1ccccc1COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 59418343 CDVWYJKHKDOTTP-NDZAJKAJSA-N 497.578 5.770 30 40 JKEB CCCCCCCCCC(=O)Nc1ccc(C(=O)OC2CCCCCCCCCCC2)cc1 98001374 YJTQDRAGJKTYHQ-UHFFFAOYSA-N 457.699 8.596 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)c2C)c1 100116470 QPZSLYOAZGWBFO-HNSNBQBZSA-N 495.692 7.332 30 40 JKEB CCc1ccc(/N=C2/S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2C2CCCCC2)cc1 100297869 YJACNDZRPMWCJR-NEWZVLFWSA-N 464.587 5.649 30 40 JKEB O=C1C(=O)N(c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 100439760 STROXNHZVZTLEX-YDJIHCHBSA-N 468.734 5.729 30 40 JKEB CCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1)c1ccccc12 100822726 VSDSYXDMLUZRIO-UHFFFAOYSA-N 497.588 6.962 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\CCc3ccccc3)N(C3CCCCC3)C1=O)S2 102152762 VHKZQWSXYYOEBU-SCMILFJUSA-N 479.671 5.913 30 40 JKEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 102368618 CQRDVTOOXCRKHV-HOGKFDNTSA-N 491.613 5.558 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)cc2)no1 102368779 PGWHQVKHHFARGY-JBCNATCCSA-N 452.894 5.050 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccccc3F)sc2c1 102540104 HVUKGQYEWQPYPR-HFEWCJDKSA-N 458.514 5.679 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1 102925638 ZFJYLZOKCJEIPF-MRJHHRETSA-N 476.941 5.585 30 40 JKEB FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(F)[C@@H](F)C(F)(F)F 103538320 ZJIABALXPUNTFM-REOHCLBHSA-N 482.105 5.938 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2cn(Cc3ccccc3)c3ccccc23)sc2c1CCCC2 110004819 IWIRFBLOHIXDBS-BIZUNTBRSA-N 489.644 7.633 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(OCC)c1OCC 214410464 WIEJVEIOSVQYLI-CIAFOILYSA-N 492.424 6.756 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br 408592303 MBRHRXCSIORUFN-DHRITJCHSA-N 466.291 5.359 30 40 JKEB CCOc1cc(/C=C/C(=O)c2ccccc2)cc(I)c1OCc1ccccc1 408624592 VEOFTLSMPICQHJ-BUHFOSPRSA-N 484.333 6.165 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/c3cc(-c4ccc(C)cc4)nn3-c3ccccc3)cc2)cc1 408737088 ICROERVSLOOBGN-RUMWWMSVSA-N 487.559 6.826 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC(=O)Nc1ccccc1 408852344 JTJUAKCMGAKUJZ-HAHDFKILSA-N 491.544 5.134 30 40 JKEB CCCCOC(=O)c1ccc(/N=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)cc1 408854167 YYYLIHWSTSZWLA-OGLMXYFKSA-N 461.514 5.680 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(C)c1 408898164 OYOKOJXLRRIFES-UHFFFAOYSA-N 492.015 6.279 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(Br)c4)o3)C(=O)N2C)cc1 408909013 BLSYKZHGBOHNDW-DSEZMCGYSA-N 487.806 6.905 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc(Br)c1O 408911021 YDABTOQXGBRCBV-HPJGCCTDSA-N 461.381 5.566 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 408911713 CKXZWYORNQPBAZ-UHFFFAOYSA-N 493.309 5.198 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OCC 408919580 YPPARZJBSZJKIS-UHFFFAOYSA-N 491.672 6.746 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)S/C1=N/c1ccccc1 408928777 ILMRYOFAHICQPX-MGIMXWHHSA-N 476.554 5.374 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc2ccccc2c1 408931104 HGLSVZWCVQMGPG-NJZRLIGZSA-N 466.581 6.405 30 40 JKEB CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccccc1 408959505 ABQZIBUBUMHBEW-MLSYBWHESA-N 458.539 5.588 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)N(C)C2=O)c1C 408959873 HGNXHUHLSYQWGM-CJUPBPKFSA-N 457.643 6.816 30 40 JKEB CC1=NN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C(=O)/C1=C/c1c(C)n(C)c2c(C)cccc12 409049732 ZVMFKPHLYMMBAL-MDWZMJQESA-N 483.387 6.176 30 40 JKEB Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409077592 DWEPFQGNMMNRKX-QXUDOOCXSA-N 465.681 8.078 30 40 JKEB CN(C)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)o1 409092345 UUKBVOVGWLCMRJ-SSVJFZKPSA-N 484.065 7.214 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OCC)c1OCc1ccccc1Cl 409110744 GHCBJUQTNBQCJF-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB C#CCOc1c(Br)cc(CNc2ccc(Br)cc2)cc1Br 409205520 OLGGPAONKYXBIP-UHFFFAOYSA-N 473.990 5.598 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2cccc3ccccc23)cc1Cl 409209726 HMVJZUOLOLHQIB-RWPZCVJISA-N 464.790 7.894 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br)Nc1ccc(Cl)cc1 409226909 WGFDWXPBZBBBCH-WYMPLXKRSA-N 488.725 5.779 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccccc1OCc1ccccc1 409282408 GRHNHYKRLVEQAE-UHFFFAOYSA-N 499.492 6.544 30 40 JKEB COC(=O)[C@@H](C)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409302199 DMWPRKMFWDAHJP-GOSISDBHSA-N 456.546 5.015 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1cccc([N+](=O)[O-])c1 1531226852 KJGJDYLKMNUNRW-PVLQNKMRSA-N 494.349 5.254 30 40 JKEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)CC 1531383369 HDHKKIHIFUMACH-KCUTWZHFSA-N 481.596 6.250 30 40 JKEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 702750 MCFVHHAQMZTJNI-AOYPEHQESA-N 487.527 5.162 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 726530 SOVKNNXDXIRRLC-XMMPIXPASA-N 491.584 5.060 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)c1cc(F)c(F)cc1Cl 1022734 MNIJKUNOWOYNHY-UHFFFAOYSA-N 454.812 5.309 30 40 JKEB C=CCn1c(Sc2ncnc3sc4c(c23)CCCC4)nc2scc(-c3ccccc3)c2c1=O 1781299 DAJMPJCJQCUPAL-UHFFFAOYSA-N 488.663 6.346 30 40 JKEB COc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1OCc1c(Cl)cccc1Cl 2201406 PQNVTVBDNOMCRN-SFQUDFHCSA-N 454.309 5.926 30 40 JKEB Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2ccc(Cl)cc2)cc1Cl 2640251 RDIIEOBRDFEQGI-QHCPKHFHSA-N 488.444 5.696 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 6245857 OJRCWQKMTUYUSW-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Oc3c(C)cccc3C)c2C#N)cc1 6443486 MCHCCIWQQRJBEB-UHFFFAOYSA-N 480.589 6.610 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(F)cc3)sc2c1 8896848 RRFUJBRJNQESAM-HSZRJFAPSA-N 472.541 6.089 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc(OC)c3)sc2c1 9007992 CQLVMPOGNKWGAJ-JOCHJYFZSA-N 490.537 5.388 30 40 JKEB COc1ccc(C(C)=O)cc1CC(C#N)(Cc1cc(C(C)=O)ccc1OC)C(=O)Nc1ccc(C)cc1 9125312 KGZKJWKWYFTCGB-UHFFFAOYSA-N 498.579 5.351 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 9178023 ADPRHJVYNKZTON-DEOSSOPVSA-N 484.577 6.095 30 40 JKEB N#Cc1c(NC(=O)CCCCC(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 9183433 DXUBJRMTEQRNLN-UHFFFAOYSA-N 494.686 6.228 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 9311664 FAEWVOLCLOHYPP-RPPGKUMJSA-N 494.762 6.979 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(C)cc1 9499378 OHFLMJCRDDTNFI-UHFFFAOYSA-N 466.916 5.843 30 40 JKEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21 9547458 SQDWKGKBTWILIT-UYOCIXKTSA-N 489.738 6.709 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3ccc(I)cc3)o2)cc1 12363900 DAAUIIPLTWHWOM-LPYMAVHISA-N 460.271 5.174 30 40 JKEB Oc1c(Br)cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1Br 12586748 YQOZCZBMIMGXNP-IPBDZQFASA-N 473.474 5.430 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(Cl)cc2)c1 13131925 KUWUYCRBXSUNMO-JLTOFOAXSA-N 474.870 5.375 30 40 JKEB C=CCN1C(=O)[C@@]2(Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c2ccccc21 13799489 AQCCSAAHTUIMHO-BVAGGSTKSA-N 486.369 5.378 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cccc([N+](=O)[O-])c3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 15946437 OVFGHGVVUYDXFH-GBYSFBBLSA-N 491.613 6.819 30 40 JKEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 16046099 USYDBVDOYKAKOQ-WAIKUNEKSA-N 467.620 5.609 30 40 JKEB COc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 21722252 IICHHJZDTKWELU-VWLOTQADSA-N 473.598 6.605 30 40 JKEB COc1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1OC 31829202 OOIXSCSFQULLOZ-MXAYSNPKSA-N 482.949 5.772 30 40 JKEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 44858810 CVCBUGGGISKCMF-QHCPKHFHSA-N 460.965 5.755 30 40 JKEB CCCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 51367014 HOBNKNFDAAXNQZ-AHYCLHFZSA-N 492.414 5.621 30 40 JKEB Clc1cc(Br)cc(Cl)c1N/N=C/c1cn(-c2ccccc2)nc1-c1ccncc1 84572963 ZANJGCOQRVEYNU-RPPGKUMJSA-N 487.188 6.450 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1 100212172 ODIQYHQERVNTRS-RDRPBHBLSA-N 499.592 7.081 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102735085 WPQPFNIZWSKDNN-NGAXIMOQSA-N 481.592 5.929 30 40 JKEB CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 102987446 LNJAXPFFMNHUMP-ITWZUIQWSA-N 486.571 5.664 30 40 JKEB F/C(=C\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 103531406 QFLRDNQLJIWNSS-IWQZZHSRSA-N 496.107 7.166 30 40 JKEB CC(C)(C)c1cc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)cc(C(C)(C)C)c1O 104171571 YAVNOHQURNKDQF-YKQZZPSBSA-N 453.586 6.246 30 40 JKEB Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1C 106371585 NPOHYLBCKBSVHD-OCSSWDANSA-N 476.536 5.360 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2[C@@H](C)CC1(C)C 223579105 STCVACWKCFKSQJ-GLFIFPSUSA-N 454.039 6.652 30 40 JKEB CCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 408540659 UZADBDFCQHGJHN-UHFFFAOYSA-N 458.982 6.436 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3ccc(F)c(Cl)c3)c2C)ccc1I 408778344 DXRRTXPSXSJJJA-BHGWPJFGSA-N 466.725 6.550 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc([N+](=O)[O-])cc1 408887197 MKOPESPPALAAGC-RUZDIDTESA-N 496.519 5.305 30 40 JKEB CC(C)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccccc1 408906659 CWBVYHLXDNYZFT-LISDSOCTSA-N 467.388 6.722 30 40 JKEB Cc1nnc(Sc2ccc(/C=C3\SC(=Nc4ccc(C)c(C)c4)NC3=O)cc2[N+](=O)[O-])s1 408988710 FPMUWLVCELKWQP-ZDLGFXPLSA-N 483.600 5.414 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1C#N 409062123 ODTXPXPOZFRJMH-OYKKKHCWSA-N 490.968 6.430 30 40 JKEB CCOC(=O)c1c(/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)sc2c1CCCC2 409062776 AQNRYWIBUOVUMI-WKIKZPBSSA-N 475.441 7.269 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(Br)cc1 409067528 REGZTFJCQODRNS-KVSWJAHQSA-N 494.311 6.287 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccccc3OCC#N)c2C(=O)Nc2ccccc2)C1 409086835 RVORCFHZLVBOAR-YNMSSLRUSA-N 471.626 6.804 30 40 JKEB COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCc1cccc(F)c1 409148186 XQMVPJWSWVKWPG-XKZIYDEJSA-N 496.947 5.467 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 409163737 XCUQMDOQPHTHHX-ODLFYWEKSA-N 452.944 6.192 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3C)NC2=O)c1OCc1ccc(C(=O)O)cc1 409186321 AJMOKGMCADBMNQ-HMAPJEAMSA-N 474.538 5.172 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=C/C(C)=C/c2ccco2)cc1C(C)C 409283097 QZHLGZBEWQJKQD-NTJPVGTDSA-N 455.558 6.424 30 40 JKEB C=CCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409303280 HWOJGMHFRNRPGY-UHFFFAOYSA-N 496.405 5.662 30 40 JKEB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)c1C 409364206 VZSJQDYHGIZNLE-WSDLNYQXSA-N 457.511 5.110 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1C(F)(F)F 1531242344 DDTYOOFHPQHXDG-BRJLIKDPSA-N 452.274 5.403 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)c(OC)c1 671173 OKXFQJIZYXMXPQ-MHZLTWQESA-N 462.590 5.893 30 40 JKEB C[C@H]1CSC(=C(C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)/C=C/c2ccc3c(c2)OCO3)S1 1083766 VMVHEIYMHIUIOW-QTVYWTHNSA-N 480.563 5.089 30 40 JKEB COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 2322627 KNMYEPDERWVHHX-JMDODURXSA-N 498.966 5.282 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(I)cc1 4044591 UGIKICSQIDGECY-QFIPXVFZSA-N 479.361 6.645 30 40 JKEB Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)cc1 4108266 DNDIFRXNEWRLQQ-NPGCFZLRSA-N 470.063 6.955 30 40 JKEB Cc1ccc(COc2ccc([C@@H]3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 8783282 OMYBJJMORUOHHR-NDEPHWFRSA-N 473.016 7.449 30 40 JKEB biogenic,in-vitro N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCc1c(F)cccc1Cl 8809586 JICKCQNMGZVUAS-UHFFFAOYSA-N 471.409 8.087 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C#N)C1 8832433 PPKJZPNUMDQFCL-CQSZACIVSA-N 473.425 7.590 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 8951233 FQAJBXHLTGKPMP-VYPBGABDSA-N 487.409 5.828 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8996505 TZSFXIGNBYVABG-QHCPKHFHSA-N 486.549 5.799 30 40 JKEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)sc1C 9043234 NSVOHTODGHQUSB-SFHVURJKSA-N 487.350 5.444 30 40 JKEB Fc1cnc(N/N=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)nc1N1CCOCC1 9233891 NLEFPFBEAXTUKI-ACXHZZMFSA-N 480.547 5.055 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccccc1C#N 9296166 PNNVSNTWBJBHES-RWPZCVJISA-N 489.988 5.993 30 40 JKEB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727921 OKAMATCEUAUHFL-CQSZACIVSA-N 481.622 5.740 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3cccc(F)c3)cc2)C2=C1CC(C)(C)CC2=O 16577886 NWWLXHOWJOKFMK-UHFFFAOYSA-N 487.615 6.720 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)cc1OC 16751622 PADJSPIRSFCGLM-JFLMPSFJSA-N 476.533 5.665 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)C)cc1 16977630 RNNSWZCATGZTBS-LJAQVGFWSA-N 474.645 7.197 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccs1 19923313 OLYPQKFJCYKLQL-DEOSSOPVSA-N 468.663 5.927 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 100067561 UVDUUMXFYJUEMO-UHFFFAOYSA-N 473.613 8.366 30 40 JKEB CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc2c(c1)OCCO2 100497587 FTZKRQJKWXWRTI-DEWBEJTISA-N 465.600 5.398 30 40 JKEB CCOC(=O)N[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(N(CC)CC)N(CC)CC 100923312 JPLOEGWUTSYTTQ-LBPRGKRZSA-N 493.376 5.106 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1 102368940 SFYBAZCWGMIABD-WOOAAIBNSA-N 499.386 5.319 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 102532572 YILIDIPCXLSEPD-LFVOPCPISA-N 466.902 5.178 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102771006 ZQYWRMVSXFPHDS-MWCANZRFSA-N 496.588 5.863 30 40 JKEB CN(/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1)/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1 104252262 FIGYXQSTKGPSBG-UNVYMFJTSA-N 499.566 6.218 30 40 JKEB CC(/C=N\Nc1ccccc1)=N\N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 104265548 GHPDTQCBBSFJKL-SWJMMFCISA-N 480.424 6.887 30 40 JKEB CCN1c2cc(C)c(/C=C3\SC(=Nc4ccccc4)N(CCCOC)C3=O)cc2C(C)=CC1(C)C 260573324 XZGSPWFHIZAAHX-CIYPEPIYSA-N 489.685 6.657 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)ccc1OCc1cccc(Cl)c1 408528365 DWCFOIASNKSQMO-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 408533535 YWUULXCBIVODEN-BKUYFWCQSA-N 499.817 6.573 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=Nc4ccccc4)NC3=O)c3ccccc32)c1 408542339 KVOXVZFNDVRVMH-IWIPYMOSSA-N 467.550 5.368 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)c2C#N)C1 408558374 UENXKSYDBYKPGE-CYBMUJFWSA-N 476.631 5.321 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OC)c1OCc1ccc(Cl)cc1Cl 408593688 CNADPMKTGCQKTM-FJEPWZHXSA-N 481.379 6.732 30 40 JKEB C#CCOc1c(I)cc(CNc2ccc(Cl)cc2Cl)cc1OCC 408609966 PSQHKTUZFPGAOD-UHFFFAOYSA-N 476.141 5.621 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 408777540 BPHWIOREYDWCFY-HAHDFKILSA-N 464.034 6.937 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1O 408862784 JBCCVUOHHHNKDG-NVNXTCNLSA-N 453.745 5.017 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408871208 YLMQQQNAGAXCEI-DRIZYMKGSA-N 455.023 6.921 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12 408891113 LRGKPQTXGPESCF-UHFFFAOYSA-N 478.636 7.054 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OCC(=O)O 408909044 BRFQNRREXADSMJ-VEDQWSTJSA-N 494.613 5.794 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 408940224 NQYQLOTWNNPBMS-LCNRBEHESA-N 454.573 7.429 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(C(=O)O)c4C)N(C)C3=O)c2C)cc1 408943881 ZKAHFCVNILZPMO-RFPIQIMSSA-N 473.598 5.897 30 40 JKEB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)o2)c1 408967270 UFMQPPNWKGUJDW-YBFXNURJSA-N 487.364 6.240 30 40 JKEB C#CCOc1c(Cl)cc(Cl)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 409043940 AFZTZQCIGIHFPO-UHFFFAOYSA-N 491.330 5.589 30 40 JKEB O=C1/C(=C/c2cccc(OCc3cccc(F)c3)c2)S/C(=N\c2ccccc2)N1c1ccccc1 409080571 IPOPSRMUOQPVDJ-BOTKPODPSA-N 480.564 7.213 30 40 JKEB C[C@@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21 409133859 NNVAZIBZKSXYNV-MRXNPFEDSA-N 491.385 5.267 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCc1cccc(F)c1 409218622 WIIQPKUWQADRLP-ISHFRVPGSA-N 477.001 6.156 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3ccco3)n[nH]2)oc(-c2ccccc2)c1-c1ccccc1 409272468 GXBFDKIFBPUICB-UHFFFAOYSA-N 467.510 5.594 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1 409291176 CFCXQNGDRXUPEG-UHFFFAOYSA-N 496.792 5.836 30 40 JKEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1-c1ccncc1 409293925 MIXNYZUQVGWDOA-UHFFFAOYSA-N 487.485 5.767 30 40 JKEB CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 409313027 AYPHBEYMKWWEFZ-ZDUSSCGKSA-N 462.775 5.607 30 40 JKEB CC[C@@H](C)Oc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409314183 FCNYQIJRTCNXRZ-HZPDHXFCSA-N 486.410 5.741 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409366685 UWDUKJKHVBMZCE-RUZDIDTESA-N 499.640 5.475 30 40 JKEB Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Nc3c(C)cc(C)cc3C)n2)cc1 978545 VPILQFYCEURLDE-UHFFFAOYSA-N 467.594 6.845 30 40 JKEB Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1-c1nc2ncccc2o1 1300856 SAMCOTSPFPHUSJ-YSURURNPSA-N 487.151 6.179 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1 2248293 AGMLFSAGDWRDNZ-JCMHNJIXSA-N 461.612 5.714 30 40 JKEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 2442553 ZGEKKTJNPSBTNS-UHFFFAOYSA-N 464.978 5.581 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccccc1Br 3092883 CYAJWOKFYDDHNP-MGXYOJEMSA-N 458.406 5.609 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3cccs3)c2c1=O 3472667 YRHPCNDHEXEDKH-OAHLLOKOSA-N 495.651 5.694 30 40 JKEB CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1ccc([N+](=O)[O-])cc1O[C@H]2c1ccc([N+](=O)[O-])cc1 6074270 WVEIYUKEKGCXKP-DEOSSOPVSA-N 491.544 6.315 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4cccc(I)c4)cc3O)nc2c1 8427290 AAUSJSQVCGLIOG-FSJBWODESA-N 454.267 5.864 30 40 JKEB COC(=O)c1sc(N/N=C/c2ccc(OCc3ccc(C(C)(C)C)cc3)c(OC)c2)nc1C 8717293 QIMOAOUFCYMRJU-VULFUBBASA-N 467.591 5.569 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 8916083 QAZMAJFAPFCGGN-QHFGQAMDSA-N 484.597 5.125 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccccc3)sc2c1 9122792 LFUHOYRCBMVHDN-HSZRJFAPSA-N 486.549 5.487 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 9129743 GARSVYKHKMABKW-XMMPIXPASA-N 464.562 5.265 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)o3)sc2c1 9506869 PVVLCLQHRGPDSO-IBGZPJMESA-N 450.541 5.605 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 9907628 QCQYMQHQGDSTMN-PJLCQNFYSA-N 489.685 6.977 30 40 JKEB CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 12416304 PXRRXSYHLUTLGR-GKVSMKOHSA-N 476.548 6.027 30 40 JKEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/NC(=S)Nc3ccccc3)=C2N2CCOCC2)cc1 12576351 LYDQTGHMLIQCIS-AQGLTECQSA-N 489.689 5.269 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Cl)cc2Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 12621799 ZLGPHRNDGISRGQ-FOKLQQMPSA-N 499.763 5.802 30 40 JKEB O/N=C1\CCCCCC[C@H]1N1CCC(CCCC2CCN([C@@H]3CCCCCC/C3=N\O)CC2)CC1 16137904 ZVIRSQBVIUCSIQ-OVPJAVGZSA-N 488.761 6.687 30 40 JKEB COc1ccc(CN/N=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)cc1OC 20196444 MJGNENOAPRRAJB-CCVNUDIWSA-N 475.372 5.722 30 40 JKEB Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c(C)c1 20357018 JLAPVPBLHLILJV-NDEPHWFRSA-N 469.585 6.152 30 40 JKEB CSc1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)c1 32984396 YTKOXTXSIJZKEL-UHFFFAOYSA-N 459.951 5.851 30 40 JKEB CCCCCCCCCCCCS(=O)(=O)NNS(=O)(=O)CCCCCCCCCCCC 59608748 OBHUGRZKARYCGN-UHFFFAOYSA-N 496.824 6.582 30 40 JKEB Cc1noc(C)c1CNc1c(S(=O)(=O)c2cc(Cl)cc(Cl)c2)cnc2cc(C#N)ccc12 71775318 OMZFFHUBZOFOIB-UHFFFAOYSA-N 487.368 5.463 30 40 JKEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 94979089 OYMKDKUQBVCKNH-RUZDIDTESA-N 457.574 5.292 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1cccc(C(=O)O)c1 100310742 SEUVZSMBLACBPG-LUAXBZEPSA-N 469.522 5.069 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=O)N(c3cccc(O)c3)C2=O)cc1OC 100921252 XXBLGKDAJVCJND-KQWNVCNZSA-N 455.576 6.381 30 40 JKEB CCCCCCC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1C(=O)N(c2ccccc2)N=C1C 100923966 STCRDOTXYCPADV-QPSWJSTDSA-N 480.525 5.670 30 40 JKEB CCCCCCCCOC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@H](O)c1ccccc1 101362847 YMVWORYGRSZHAY-IZZNHLLZSA-N 483.630 5.124 30 40 JKEB CN1/C(=C\C=N\n2c(-c3cccs3)cs/c2=N\CCc2ccccc2)C(C)(C)c2ccccc21 101513684 AEPNHTDKYMYHSN-PKIBXNLPSA-N 484.694 6.567 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1 102527566 DATMVNBUGMXGCM-CZNAVJSXSA-N 489.543 5.171 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102862709 QFBUHSNGSWUJBC-BUANBSPESA-N 488.540 5.687 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccco2)c1 102897018 RMDRLPAJXHNIQG-OBVHCKHUSA-N 460.511 5.141 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(/C=C\I)(C(F)(F)F)C(F)(F)F 103531902 WSFZYWPCOFAVSE-UPHRSURJSA-N 471.982 5.879 30 40 JKEB COc1cc(OC)c(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Br 103878355 KQSBFNXBFUVFGI-DDOPLPCHSA-N 495.398 6.275 30 40 JKEB NC(=O)COc1cccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c1 408529639 JLQAMZDIFNLAPW-BSAKSWINSA-N 498.391 5.666 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OS(=O)(=O)c3ccccc3)S2)cc1 408533784 SDXSTCLFHNVCFK-STZFKDTASA-N 484.986 5.308 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2C)cc1 408589158 KUFRBOHZNNBMQH-NDCOSSLMSA-N 485.587 5.629 30 40 JKEB Brc1ccc(-n2c(-c3ccccc3)cc(/C=N\Nc3ccccc3)c2-c2ccccc2)cc1 408730036 DNTFRXGPCSDABU-YQYKVWLJSA-N 492.420 8.020 30 40 JKEB C=CCn1c(C)c(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c2ccccc21 408752239 GZUFLCLMOPRLOT-BKUYFWCQSA-N 480.431 6.407 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c2ccccc21 408814145 RSAYENBDMBZZGC-MSXFZWOLSA-N 468.969 6.106 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(C)c2)c(Cl)c1 408846054 XIWHVIIQHDQWCD-AREMUKBSSA-N 499.994 6.359 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)S/C1=N\c1ccc(C)cc1 408909454 CZCYTFZTPCQWKF-QIKXDGKNSA-N 450.607 7.704 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccccc1C#N 408909613 HNSUFTMMECNJEY-WGARJPEWSA-N 495.333 5.653 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OCC 408955589 XUJXGYLQKMJIHS-XSFVSMFZSA-N 456.951 5.041 30 40 JKEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1cccc(Cl)c1 409029458 ABQUOKQZHYOXNN-OXUBWTJQSA-N 458.761 5.642 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)SC1=S 409031658 JWYVOVAQKXDPEN-JMIUGGIZSA-N 487.444 5.757 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(CC)C3=O)o2)cc1 409061392 WWTUCDRHAOZWLD-NYWCVASISA-N 490.537 5.445 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1 409064317 DBLCVIURIAVTFY-UVHMKAGCSA-N 488.422 5.086 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)nc1 409071419 JXCPVZDXPOOJMJ-KLPHOBTLSA-N 490.312 7.585 30 40 JKEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)c(Cl)c1 409101731 QUNOCTZGIPSXME-NUGSKGIGSA-N 454.748 5.881 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 409107740 SVRJTQANCFOBGA-XDHOZWIPSA-N 473.934 5.238 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OCC 409129618 UYEBTPSEJNJAEO-LYBHJNIJSA-N 461.583 5.495 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 409142724 LLAMTUDELMEOBK-UDWIEESQSA-N 473.356 5.388 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)c1OCc1ccc(C(=O)O)cc1 409187380 PRSRTDPYFRZEEI-UCQKPKSFSA-N 488.565 5.481 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409200999 LCKNHJSSLJZYJM-TURZUDJPSA-N 473.550 6.314 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409209753 HSVLTYXLJWSKHQ-KVSWJAHQSA-N 491.802 7.040 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409234388 ZTAVZXCTKPPEDD-MNEJGJRCSA-N 492.572 6.046 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)S/C1=N/c1ccc(F)cc1 409239170 CHBFBKXYSRRRDM-FOOOUSIWSA-N 480.536 6.176 30 40 JKEB O=C(O)c1ccc(-n2cccc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409277036 APZHWOLDVTZIDX-UHFFFAOYSA-N 474.476 5.181 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)o1 409280856 LEYZOOHNJCCZPU-UHFFFAOYSA-N 455.514 5.593 30 40 JKEB CCCCCCCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 409333532 HTTXUDOKBPRGNZ-UHFFFAOYSA-N 464.660 7.569 30 40 JKEB COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC 409334073 RLYQSNBEZBBJJN-UHFFFAOYSA-N 470.367 5.106 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc2ccccc12 409349070 REGHDIHOOJCUFI-UHFFFAOYSA-N 488.613 5.634 30 40 JKEB Cc1ccc(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCC[C@H](C)C2)cc1 606422276 JGWBAYQNSNBTHY-PXHTWYCUSA-N 451.639 7.596 30 40 JKEB C=C(C)[C@@H]1CC[C@@H](c2ccc(Cl)cc2)O[C@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O 2037879576 FIUHVASEVXIWAV-NGYIFUPDSA-N 477.428 7.539 30 40 JKEB COc1cccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1 893732 VYYWWAXUPJIGOM-PZGXJGMVSA-N 464.565 6.006 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(OCC)cc1 1000682 QMVTXAMSRGKRPQ-UOODYVSWSA-N 457.983 5.193 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 1434649 XFUZTVNXZJIDET-KDYSTLNUSA-N 487.596 6.035 30 40 JKEB O=C1/C(=C/c2cccc(OCc3ccccc3F)c2)S/C(=N\c2ccccc2)N1Cc1ccco1 2085155 RPJLKRODMSRPPU-DUPRQXJUSA-N 484.552 6.802 30 40 JKEB CC(C)(C)c1cc(/C=C2\N=C(SCc3ccccc3Cl)SC2=O)cc(C(C)(C)C)c1O 2114266 QAOFLMJUYIJZER-MOSHPQCFSA-N 474.091 7.544 30 40 JKEB CCCCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C)CC4 2299869 BTWSYPQXYTZGOZ-KRWDZBQOSA-N 466.676 6.282 30 40 JKEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(F)cc1 2622960 QRVJXQVOCPMNAP-UHFFFAOYSA-N 492.963 5.217 30 40 JKEB CC(=O)Nc1ccc(/N=C/c2c(OC(=O)c3cccc4ccccc34)ccc3ccccc23)cc1 3088573 JZQGDWDBGNYZAZ-ZCTHSVRISA-N 458.517 6.921 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 3771698 WATKWQKKNJBVOB-HXUWFJFHSA-N 485.653 5.974 30 40 JKEB biogenic CCOc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)ccc1OC 6600534 YPAZBIWUNJRZKS-JVWAILMASA-N 463.990 6.984 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 8214678 CWCFMHSWXZMDBD-UHFFFAOYSA-N 469.714 7.684 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2c(OC)cccc2OC)c(C)cc1C 8441843 GVMGHAOMHUSZKP-SANMLTNESA-N 491.584 5.041 30 40 JKEB FC(F)(F)c1cccc(CO/N=C/c2c(-c3ccc(Cl)cc3)nc3sc4c(n23)CCCC4)c1 8782144 QBVFDELZJILBKQ-VFLNYLIXSA-N 489.950 7.165 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 8896851 RRFUJBRJNQESAM-QHCPKHFHSA-N 472.541 6.089 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)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 8951953 XXCPTCZYFSRIGU-XVCBRJDFSA-N 468.722 7.386 30 40 JKEB biogenic C1=C(Sc2ccccc2)/C(=N/C2CCCCC2)C=C2C1=N[C@@]13CCCC[C@@H]1CC1=C(CCCC1)N23 8965042 DRIFNVWYJUSRAJ-UQWJVISKSA-N 483.725 8.209 30 40 JKEB N#CCCn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21 9237153 ASQQQWHNEXRFBT-BUHFOSPRSA-N 461.481 5.333 30 40 JKEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 9273018 HZBGGSUVUVSUCO-VWLOTQADSA-N 479.617 5.552 30 40 JKEB CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3F)C4=O)c2c1 9281864 MIHDHKRDLORUES-MSXFZWOLSA-N 458.441 6.114 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9358792 AQXIHTCOALPYMR-XHCCPWGMSA-N 498.579 5.362 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)c2cc(OC)ccc21 9421948 GARVTYKIAAVWLM-BRJLIKDPSA-N 473.912 6.159 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 9547468 JCHJYFWKZWUYQT-ONUIUJJFSA-N 454.503 5.738 30 40 JKEB Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C[C@H]2CCCO2)cc1 9664396 MTVKNLVTLMCTHN-CLISPCJESA-N 472.010 5.096 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 10118777 UOXHVKMPNNZEHS-CCVNUDIWSA-N 463.792 6.748 30 40 JKEB Cc1cc(/C=N/Nc2ccc3ccccc3n2)c(C)n1-c1ccc(I)cc1 12600038 WFSAPENSGHLIAJ-ZVHZXABRSA-N 466.326 5.693 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 12657578 OLOFWUNVOSMYMV-UAHJUHPCSA-N 499.695 5.949 30 40 JKEB biogenic Cc1ccc(-c2cc(/C=C/c3ccccc3OC(F)F)c(C#N)c3nc4ccccc4n23)cc1 13527927 GJVHOEXJAIBWPA-CCEZHUSRSA-N 451.476 7.106 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccccc1Cl 13546240 SPUHRZXPYVYUEZ-WYMPLXKRSA-N 490.741 6.044 30 40 JKEB CN(C)C[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1 13598017 LJSDVNGNHSUNGO-JCYYIGJDSA-N 463.581 5.383 30 40 JKEB COc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 13658732 WZHZCBATQGWVQQ-WOJGMQOQSA-N 454.309 5.926 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 13914431 SRINZNRJHRIBSR-NDENLUEZSA-N 468.336 6.316 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1 15826272 LHFMJWYWGQCIAW-VWLOTQADSA-N 458.583 6.214 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccncc1 16807835 KUNQKWSXWCZULB-UHFFFAOYSA-N 457.559 5.439 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 18222442 NUTWHHOSWGDHCE-XLFHBGCDSA-N 452.408 5.052 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c(C)c1 30823014 IUQZVDNSJZIVCJ-SANMLTNESA-N 455.558 6.745 30 40 JKEB COc1ccc(/C=C2\CC[C@H](C)c3c2nc(N)c(C#N)c3-c2ccc(OC)c(OC)c2)cc1OC 31894688 IDUMFZXQINSGQR-QUYZQLMHSA-N 471.557 5.675 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1Cl)c1ccccc1 33618308 XRCZZXJQRQFMCX-XMMPIXPASA-N 491.374 6.296 30 40 JKEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccccc3Cl)cc1)=C2 62001537 GEOYSJKKZXIKPR-UHFFFAOYSA-N 476.960 5.321 30 40 JKEB biogenic COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)cc1 83261788 YTVZTPIHGKDGLQ-NHDPSOOVSA-N 472.397 6.301 30 40 JKEB COc1ccc(/C=C2/N=C(SCCOc3ccc(C#N)cc3)N(c3cccc(OC)c3)C2=O)cc1 96113604 SQEUBCGCKCLJKV-PCLIKHOPSA-N 485.565 5.131 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccccc2C(F)(F)F)cc1)c1sc2ccccc2c1Cl 100405471 XHQQQFAQPLYOOH-XODNFHPESA-N 459.876 7.543 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 102931361 JQSDKHRPRUMJRJ-AYWGPLOBSA-N 485.024 5.020 30 40 JKEB Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCN(C)CC3)/C2=N/C23CC4CC(CC(C4)C2)C3)cc1 103580428 KYRRYNHYCABSOB-HCWNEINKSA-N 488.720 5.275 30 40 JKEB C=CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225790302 QBKQMZTZZPJIAD-UHFFFAOYSA-N 487.002 5.130 30 40 JKEB C#CC1(O)[C@@H]2[C@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)C2([C@@H]3c2ccccc2)[C@H]1[C@@H]4c1ccccc1 226041061 APLDYJHJWKOWPY-SXPMEVHYSA-N 494.638 6.151 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(N(CC)CC)cc4)c3C)S2)cc1 408759699 JZBFOIFANOCPNM-ITYLOYPMSA-N 472.658 6.394 30 40 JKEB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC#N 408811803 RSKVJBKJWGAZEP-GLJYNJNUSA-N 476.622 6.042 30 40 JKEB C#CCOc1c(OC)cc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2 408818755 OSWJSCCMSDHNHZ-AREMUKBSSA-N 488.381 6.296 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(C)cc1 408845784 RPXRFMFLUVNQPQ-SANMLTNESA-N 465.549 5.706 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(OC)c1O 408859261 RNSMWOKVTKNFHK-UQDNKCBTSA-N 462.615 6.312 30 40 JKEB COc1cc(C)c(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1C(C)C 408864878 AAUIODYKXHSNPJ-QJORWEDHSA-N 462.659 7.310 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C)cc1 408892869 AAGTUUMCWRNPSK-UHFFFAOYSA-N 478.972 6.364 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4CC)N(C)C3=O)o2)cc1 408910167 FYDTUUIRBSUWJG-BVGVAWRYSA-N 460.555 5.920 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc(OCc4ccc(F)cc4)cc3)cc1)N2 408940498 OBEFDFDCGASPIO-XNQIOBIHSA-N 488.606 8.290 30 40 JKEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 408955403 XBILOOSOYVFUEW-XNIFAAPXSA-N 459.571 5.269 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)c2C)c1 408966319 ZPPFCYNCEARXPI-HYARGMPZSA-N 463.534 5.302 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(Sc4ccccn4)o3)C(=O)N2c2ccc(C)cc2)cc1 408994590 ZUHQMDRXMGQFKB-MFOAPDLGSA-N 483.618 7.251 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)sc2c1CCCC2 408998965 QYXHCWGWZGQOCY-FDAWAROLSA-N 479.605 7.049 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1F 409018575 XGDMMAQXIWVSEW-BDFKGGEMSA-N 469.578 6.367 30 40 JKEB CCOc1cccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)c1 409067190 PNHQETFVGWHZFK-UHFFFAOYSA-N 465.590 5.246 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)nc1 409068833 IZNXXQURLIQQEI-HIUVJMHLSA-N 474.697 7.086 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OCC)c2)C1=O 409075422 YOOOPVOIQXTHNI-XDHOZWIPSA-N 464.370 6.193 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1Oc1ncccc1[N+](=O)[O-] 409211060 KIAOSWLSCOVBBU-DXRBVMPTSA-N 490.585 6.625 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Br)cs1 409281500 MPYWGFRWFFLJRY-UHFFFAOYSA-N 484.762 6.169 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC)cc1C(C)C 409282306 NDILYVCHJOGRSI-UHFFFAOYSA-N 455.558 5.785 30 40 JKEB C#CCOc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409296892 JBTULTYITRWXRX-UHFFFAOYSA-N 453.885 5.357 30 40 JKEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409314997 UNZGRIJYHKOZDD-INIZCTEOSA-N 486.410 5.741 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC(C)C 409316392 PZFZRGSRIJJYEO-AWEZNQCLSA-N 487.354 5.250 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(F)cc2)c1C 409324175 SLWKPIKYOGXOMC-HNNXBMFYSA-N 495.396 6.101 30 40 JKEB Cc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409334604 HQLLAPNTQZOBID-OZGISEHISA-N 464.641 5.780 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc1 409339584 WNVIMLDFYSLXID-LICLKQGHSA-N 466.809 6.073 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2cccc(F)c2)O[C@@H]1c1cccc(F)c1OCC(=O)O 585267148 KJGUYLYSRHSBAG-JUIYCPNDSA-N 464.508 6.607 30 40 JKEB CCOc1c(Cl)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 1531269792 JITODJVIHQYLGR-JBBSTVMTSA-N 497.220 6.260 30 40 JKEB C=C(C)[C@@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037879088 QOMJUJPVLWKCCD-RJESQKRESA-N 457.010 6.945 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(CC)CC)cc2)cc1 702694 YBGFXLLKJPCPOA-RUZDIDTESA-N 474.557 5.303 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)sc2c1CCCC2 866485 DXUYVTSSAWCGAQ-WMLDXEAASA-N 477.537 5.669 30 40 JKEB Cc1nc(SCc2ccccc2)c(C#N)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)Nc1ccccc1 2027066 PCXFPJANPIPUHW-UHFFFAOYSA-N 480.549 6.382 30 40 JKEB C=CCOc1cccc([C@H]2Oc3nc(SCCCC)nnc3-c3ccccc3N2C(C)=O)c1 2095021 IXLVCHDGGVVABH-XMMPIXPASA-N 462.575 5.440 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2350638 YGUGVXPMHUKXOB-UHFFFAOYSA-N 475.035 5.514 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2cccs2)c1 2758853 KFLWWSXXKLGDLL-BCHFMIIMSA-N 481.614 5.087 30 40 JKEB Cc1cc(/C=N/c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c(O)c(Br)c1C 3092449 ZHEGGPNEVOFHPL-OPEKNORGSA-N 455.739 6.984 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1C(F)(F)F 6474331 MYQDUDGALGDKQE-UHFFFAOYSA-N 489.522 7.037 30 40 JKEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1cccc(Cl)c1 8383711 DBUCFVXTOBTIJV-FSJBWODESA-N 456.842 5.190 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(Cl)cc2Cc2ccccc2)cc1 8404804 XLIDUQDYQQHFRB-UHFFFAOYSA-N 479.060 8.670 30 40 JKEB O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1coc3ccccc3c1=O)Nc1ccccc1N2 8444239 BLAJZVJXURSIER-JWIGPWBQSA-N 468.940 6.426 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 8903082 FIVVAOHMFZEOIU-NRFANRHFSA-N 478.476 5.366 30 40 JKEB C=CCOc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 9046812 GOYUANPYNTWXHO-AJTFRIOCSA-N 476.960 6.164 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1 9122080 DQVZZZJCEOCIGL-OAQYLSRUSA-N 460.511 5.298 30 40 JKEB CCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)cc1 9183601 MYNXSGUKFHALKI-IIMAJNMQSA-N 482.580 6.014 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccncc3)cc2)c1 9507778 CUKUASDSVUUJTQ-SANMLTNESA-N 480.520 5.341 30 40 JKEB COc1ccc([C@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 9600969 CSVPCYJRCVRJMK-MRDQGFSESA-N 465.380 6.982 30 40 JKEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccc(F)cc1 12413039 IRAIJXTYUVMPEQ-ISJBWFOZSA-N 489.568 5.598 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 13567183 CZGYGEOGGFFFML-JIPXPUAJSA-N 467.569 5.546 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC 13568644 JJIQQWHXLJHAQO-SOKVYYICSA-N 456.542 5.692 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccccc2F)nc1C 16742521 YRXQYUQYJREXOX-HXUWFJFHSA-N 490.512 5.098 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NCc1ccc(F)cc1 21722004 BSDIWHMAJGCISC-SANMLTNESA-N 461.562 5.184 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)c1O 38180026 PMZQXGVVOIBTOB-NEZLHVBRSA-N 493.401 7.626 30 40 JKEB N#CC(C#N)=c1cc2c(c3ccccc13)=N[C@@]13CCCC[C@@H]1[C@@H](c1ccccc1)[CH-]C(c1ccccc1)=[N+]23 61967346 SOSSTXKLKWXPIT-SCEMAZRHSA-N 490.610 5.692 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)c1 101085679 MUXGAXYSBOVHIX-ZVHZXABRSA-N 463.291 5.666 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102501043 UCJFSQNKNBOSHA-ASBZNUFUSA-N 464.930 5.786 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 102715228 JXFDJLNHAYPZDI-IUKMQXEJSA-N 496.632 6.783 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(F)c3)sc2c1 102863208 IANOYSODGDSCSS-YDJIHCHBSA-N 480.542 5.522 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4cc5c(cc4Br)OCO5)cc3O)nc2c1 103544130 DEZLBZQJXXXJLN-YSURURNPSA-N 451.276 5.751 30 40 JKEB CCOC(=O)c1ccc(/N=C2/Sc3nc4ccccc4n3/C2=N/c2ccc(C(=O)OCC)cc2)cc1 103711385 YIPAKXVAODDAPV-CJRSFPGISA-N 498.564 5.804 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 222357417 UOCUAURUGNTJOU-QWGCCUTMSA-N 469.972 5.038 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@H]2[C@@H]1CC=CCC1 226774549 MXHFZCHPJNKUOM-NGOKVRLYSA-N 456.586 5.892 30 40 JKEB C#CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Cl 408534711 WEYBZELHDHPJAE-WAMJVRJTSA-N 472.997 6.777 30 40 JKEB CCCCCCCc1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1CC 408560728 ODZGAUJWDNLCLT-UHFFFAOYSA-N 467.477 5.921 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3n2C)cc(Br)c1OCc1ccccc1Cl 408669194 XADBLHNKUWFPPY-LGJNPRDNSA-N 499.796 6.023 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1 408682733 LJUMQRHIQRACAM-UHFFFAOYSA-N 452.595 6.585 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1 408742030 MMNDQKQOEQCDGJ-OGLMXYFKSA-N 485.565 6.691 30 40 JKEB CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OCC 408761852 HZKMMIICRWLTAX-UNOMPAQXSA-N 475.408 5.755 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\c3ccc4ccccc4c3)c2C)ccc1I 408780888 MRGLEAPYESXLRM-YSMPRRRNSA-N 464.350 6.911 30 40 JKEB Clc1ccc(Sc2oc(/C=N\c3ccc(Cl)c(Cl)c3)cc2Br)cc1 408851992 PBKTVXHOKXRFLP-AFPJDJCSSA-N 461.595 7.904 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)cc1 408931491 MHNUMVANSNARAI-WGOQTCKBSA-N 496.361 5.524 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)c(OC)c1 409015316 OPWYXEZFPFBXGP-STBIYBPSSA-N 476.642 7.044 30 40 JKEB CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc1Cl 409076943 BYHMNJIOGMAUPY-LPBWDIHSSA-N 483.848 7.306 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1ccc(Cl)cc1 409077679 FGAMVIGBDRGOBU-ZQYDBVKLSA-N 495.019 7.318 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(C)c(Cl)c2)cc1OCC 409110089 RBQKDADEICULKJ-UHFFFAOYSA-N 457.739 5.829 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)S/C1=N/c1ccc(C(=O)OC)cc1 409156981 VCIYLLCZFWYBSL-GNPNYKALSA-N 491.525 5.574 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1 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5.771 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccc(Cl)c1 409304748 KUKXLMSITZWMKB-UHFFFAOYSA-N 478.733 6.108 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC(C)(C)C)c2)cc1C(C)C 409308629 ZGOVYKDIXNCHMY-UHFFFAOYSA-N 497.639 6.811 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCCC2)cc1 409312360 KRBVUBITLCTDHH-UHFFFAOYSA-N 479.422 5.689 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC 409313250 PCIWOEJQCGHYRT-UHFFFAOYSA-N 462.775 5.436 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(C)(C)C 1531337317 XIIGWCROBQRXJM-CVKSISIWSA-N 470.411 5.809 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2038218780 XXCPTCZYFSRIGU-PKFNQUAASA-N 468.722 7.386 30 40 JKEB C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(OCC)cc1)c1ccnc2ccc(OC)cc12 682390 RDNYIXWOKCOROQ-PPMKPHKFSA-N 472.585 5.437 30 40 JKEB CN1C(=O)/C(=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2cc(Br)ccc21 686717 CPOMNTBAMVECDA-QQXIEXKDSA-N 456.409 5.630 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1413523 JGGOABNEQKOXFA-HHHXNRCGSA-N 496.563 5.396 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C 2111856 LSDSUMJAEMWVLP-SANMLTNESA-N 496.072 6.780 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 2165159 TXZMEWRRJYEEFQ-UUYOSTAYSA-N 481.360 6.685 30 40 JKEB COc1ccc(-c2oc(/N=C/c3cc([N+](=O)[O-])ccc3O)c(C#N)c2-c2ccc(OC)cc2)cc1 2287639 VXMLFMNZOZJMSM-RWPZCVJISA-N 469.453 5.867 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1OC 2358810 DZMRVFNKKDHSFA-UHFFFAOYSA-N 486.597 5.450 30 40 JKEB CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2386319 SVJKZMKEDRPHCI-UHFFFAOYSA-N 473.623 5.889 30 40 JKEB COc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCC4=CCCCC4)cnc32)c1 2409741 QJTXRKMNKZGTKO-OCSSWDANSA-N 478.556 5.076 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 2796105 FIFXTWPTQRXQQP-FQEVSTJZSA-N 492.410 5.111 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1O 3066524 IEJUXUDQOVNPBX-MZJWZYIUSA-N 479.374 7.020 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4067266 UPGAMFYXRCJARN-AREMUKBSSA-N 459.586 5.475 30 40 JKEB COc1cc(/C=N/N=C(/S)Nc2ccccc2)ccc1OCc1c(Cl)cccc1Cl 4136389 YVCDSZZSGDGXOD-DHRITJCHSA-N 460.386 6.313 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C(\Nc2cc(C(C)C)c(O)c(C(C)C)c2)c2ccccc2)cc1 6154202 FFMGQCKACWDMIK-UHFFFAOYSA-N 450.604 6.195 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 6246486 CLMQDCMKYHIBAW-UHFFFAOYSA-N 481.596 7.082 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)c(C)c1 8406051 DNEJWNBAYMREGU-UHFFFAOYSA-N 455.608 6.696 30 40 JKEB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 8719508 KDVREVPYTQIVNA-KRWDZBQOSA-N 486.622 5.732 30 40 JKEB Cc1ccc(/C=C\c2cc(/C=C/c3ccc(C)cc3)nc(SCc3ccc(F)cc3)c2C#N)cc1 8763272 ZBIVWFVUKWAAER-VMGXVOIUSA-N 476.620 8.342 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c2ccccc21 8993591 MEUVCTDHFRHXCF-ZMOGYAJESA-N 488.337 6.259 30 40 JKEB Cc1c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc2n1Cc1ccc(Cl)cc1Cl 9197783 RIYFWKQJGXHIMM-XKJRVUDJSA-N 491.249 7.735 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9271497 YEARGLMJGPSZLP-VWLOTQADSA-N 478.633 5.301 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccccc1 9379916 XKAYQBIRGLIBFS-SANMLTNESA-N 471.553 5.189 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2ccc(F)cc2)cc1 9427606 KRFZFSDNGSZDHG-KCWXNJEJSA-N 482.555 6.145 30 40 JKEB CCN(CC)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(SC(F)F)cc3)S2)cc1 12112560 OHJCXSSYPWUEQL-RUDKWAFVSA-N 462.591 5.012 30 40 JKEB Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccccc3Sc3ccccc3C#N)c2n1 12566524 UVMLVGCGOAGEJD-UHFFFAOYSA-N 465.361 7.092 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Br)cc1 13894190 NZQLBDXIOXDKHO-YDZHTSKRSA-N 456.296 5.391 30 40 JKEB O=C(/C=C/c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1Cl 15979799 DYLJXODGCLBMJW-XLUWADSXSA-N 466.679 7.383 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Cl)cc2)cc1 16732559 ZRRNXIRHPXOUCH-QHCPKHFHSA-N 460.917 5.078 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C\c3ccc(Cl)cc3)cc2)o1)Nc1cccc([N+](=O)[O-])c1 18117608 OISXKWQJMQMZED-MXAYSNPKSA-N 493.932 5.780 30 40 JKEB COc1cc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)ccc1O 19855652 JKKUGRYIGBOBPZ-TURZUDJPSA-N 472.566 5.547 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC 19867213 VHLSHOHKYXNTAS-RXFWQSSRSA-N 461.558 5.017 30 40 JKEB Cc1ccc2oc(-c3ccc(/N=C/c4ccc(-c5ccc(C)c([N+](=O)[O-])c5)o4)cc3O)nc2c1 21963923 ONNJPBQTWIUGSR-MZJWZYIUSA-N 453.454 6.736 30 40 JKEB N#CCCN(Cc1cccnc1)Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S 25763979 CHOWKBMOEQFJKD-UHFFFAOYSA-N 479.569 5.251 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147263 YYYOMBPYEHTFAU-TUXAZYHTSA-N 497.591 5.487 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2cccc(Cl)c2)cc1 44858770 DXBZKSSFHAJMPS-XMMPIXPASA-N 490.991 5.846 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OCC)c1O 59302430 PEBCKECXWYUYNV-GMQXDGEASA-N 484.621 6.192 30 40 JKEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 59485593 FVYCOTAPXWJMBP-QAVZGSEMSA-N 492.635 5.142 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)cc1 59500245 ILYPQRYFOQLVRO-MWAVMZGNSA-N 493.588 6.366 30 40 JKEB N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2cccc(-c3ccc4ccccc4c3)n2)CC1 72318839 QHCJYHMYDRGYLE-UHFFFAOYSA-N 489.535 5.877 30 40 JKEB COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C\c4cc(-c5ccccc5)n(C)n4)C(=O)[C@]3(C)CC[C@@H]21 95101258 IFMNPHXKQINIIN-AXZYMEDISA-N 452.598 6.214 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 100402448 GXIXIWXCGNJYOH-NMRWETQTSA-N 463.002 7.537 30 40 JKEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(-c2ccccc2)cc1 101052007 QMACSJJGBYGCOU-XLVZBRSZSA-N 468.354 5.961 30 40 JKEB O=C1C(=O)N(c2nc3ccc(Br)cc3s2)[C@@H](c2ccccc2)/C1=C(\O)c1ccccc1 101096626 ABUZQSOHRNCQMM-NHFXJNLRSA-N 491.366 5.685 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3[N+](=O)[O-])c2-c2ccccc2)cc1 101631219 YDCGHEPWDXDIFJ-NJZRLIGZSA-N 457.533 7.779 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102175269 JHKBISPLJGMPLJ-CJJGVWJISA-N 470.569 5.355 30 40 JKEB CN(C)C(=O)/N=C1/SC(=N/c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103711600 ZCBSOWHXFXLHIB-TZAIUHIDSA-N 472.530 5.646 30 40 JKEB O=C(O)c1ccc(/N=C2\S[C@@H](Cc3ccccc3Cl)C(=O)N2[C@H]2C[C@H]3CC[C@H]2C3)cc1 107624025 AALNWYQLZKPQCJ-QYZVFEHBSA-N 454.979 5.401 30 40 JKEB COc1ccc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C(=O)N2C)cc1 254441269 OLQYDYBJFSYVEK-VRXUDNSFSA-N 474.538 5.206 30 40 JKEB N#Cc1c(/N=C/c2ccc3c(c2)OCO3)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 408718980 CZNGVKIUUIUCGE-VPUKRXIYSA-N 480.432 5.422 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4cccc(F)c4)c(OC)c3)S2)cc1 408764413 RWUFGHXRLYDGIE-UCQKPKSFSA-N 496.991 6.521 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 408806464 AVOIUCLXLPTMIX-XYGWBWBKSA-N 452.535 6.107 30 40 JKEB CC(C)c1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(C(C)C)c1O 408852063 HNIXKRQVJFPXLS-HZPABMAHSA-N 456.611 7.448 30 40 JKEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OCC)c1 408891591 AGBUODQWWOHXFX-QNGOZBTKSA-N 468.347 5.281 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OC(C)C 408899093 SSZTWAWRTUWLJN-UHFFFAOYSA-N 474.395 5.336 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1ccccc1 408905437 AFBIQTGIOINBRN-ADIFGEIESA-N 463.400 6.814 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1cc(C)ccc1C 408907844 PGFFQKRRCQAHLS-GIEPNVOJSA-N 456.611 6.815 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cccn1-c1cccc(C(F)(F)F)c1 408935115 MPAYGTRJXZGVGM-MSXFZWOLSA-N 454.233 6.160 30 40 JKEB Cc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408953559 WQBOWBROBLQPAQ-OKCVXOCRSA-N 478.504 6.654 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1Cl 409020940 WBHMIDFHMZNCME-BDFKGGEMSA-N 486.033 6.881 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=N/c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c2C)c1 409023087 CVWWDGYHCCLEAS-UXHLAJHPSA-N 467.638 7.346 30 40 JKEB CCCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409073112 OYFFEFALQBQKJA-UHFFFAOYSA-N 457.954 5.017 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1NC(=O)c1ccccc1 409217119 RYKQCZMHFCDCQC-JAIQZWGSSA-N 485.396 5.687 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)CC 409297866 LJBCDTUMWGEWPP-CYBMUJFWSA-N 462.775 5.434 30 40 JKEB Cc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1C 1531128427 SNULAXDRVUNPMG-MXAYSNPKSA-N 451.368 5.139 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 1531385100 SQGQMMVMADBOFH-OCSSWDANSA-N 494.482 5.572 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(F)c2)cc1 1413498 XPRYQVFUXZBLIQ-VWLOTQADSA-N 470.500 5.137 30 40 JKEB Cc1cc(/N=C/c2ccc(N(C)C)cc2)ccc1-c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1C 2275986 YMRDZXAZYGXTPQ-WXGDAXOSSA-N 474.652 7.604 30 40 JKEB N#Cc1ccc(CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 3353967 UKHJTPGSEQOIKF-UHFFFAOYSA-N 453.409 6.377 30 40 JKEB CCN(CC)c1nc(N/N=C/c2ccc(Br)cc2)nc(Nc2ccc(C)c(Cl)c2)n1 6512258 KQVTVJOYZBEESZ-ZMOGYAJESA-N 488.821 5.632 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)ccc1OCc1ccccc1Cl 8820845 VANKVFSACIYADV-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB N#Cc1ccc(-c2ccc(/C=C3/S/C(=N\C4CCCCC4)N(C4CCCCC4)C3=O)o2)cc1 8875143 SYOARPCFQKBELZ-XJBRANNNSA-N 459.615 6.756 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccccc1 9113115 HCBHZDCRNVRCEB-BUXPZJOUSA-N 457.382 7.267 30 40 JKEB Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1Br 9196490 LFRWCQYNOCHZGG-BHGWPJFGSA-N 451.195 6.287 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccccc1Cl 9197407 MRLMWJLJLOTPOO-KVSWJAHQSA-N 498.237 7.402 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(Cl)cc3)sc2c1 9235486 NSXYJLKELKQAPQ-NRFANRHFSA-N 478.957 6.251 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9270545 WIJOCPXKDWHQKL-HSZRJFAPSA-N 486.593 6.587 30 40 JKEB CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccc(OCc4ccc(F)cc4)cc3)C2=C(O)C1 9311015 PBNRLKYIVLOPLT-SANMLTNESA-N 473.588 7.218 30 40 JKEB Cc1csc([C@H](C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2Cl)n1 9349869 ONUVBXDPTYAOGZ-QGZVFWFLSA-N 465.003 5.926 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9358056 RTLZFZDYBPOKEA-SANMLTNESA-N 483.564 5.534 30 40 JKEB COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)ccc1OCc1ccccc1 12349320 KKEHRYAPXLJXEQ-UUOWRZLLSA-N 499.592 5.723 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 12824685 ORNXPVFBXZCDRW-FQEVSTJZSA-N 494.636 5.144 30 40 JKEB C/C(=N\Nc1cccc(C(F)(F)F)c1)[C@]1(C)N(O)C(C)(C)C(c2ccc(Cl)c(C)c2)=[N+]1[O-] 13098339 UTSQPYUBCKGMTK-XYGFXTTESA-N 468.907 5.654 30 40 JKEB Cc1[nH]c2ccccc2c1/C=N/n1c(-c2ccc(Cl)cc2Cl)cs/c1=N\C[C@H]1CCCO1 14360167 GSRJUJMWGKRUHJ-VJLYDRFGSA-N 485.440 6.275 30 40 JKEB O=C(C[C@@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O)c1ccccc1 16713071 BIXOZUNVXCXNSI-JEWPKMHUSA-N 452.539 5.029 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1cn(Cc2ccccc2)c2ccccc12 24543561 ODXPAOOYJKUBRO-JGCGQSQUSA-N 482.627 8.043 30 40 JKEB COc1cc(-c2nnc(S[C@H](C#N)Cc3ccccc3)n2-c2ccccc2F)cc(OC)c1OC 24755338 UOYIQRUYXBTXDY-IBGZPJMESA-N 490.560 5.326 30 40 JKEB CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(CC)cc2)s1 27022149 URFFAONQQJLCFI-HXUWFJFHSA-N 479.627 5.694 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccccc4Cl)c3C)C2=O)c2cc(OC)ccc21 28182550 UIEQXTWGQNLIDA-ZMFRSBBQSA-N 473.956 6.827 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 33097109 OVMHOQGDRFINIP-XPPYDUCYSA-N 490.072 7.684 30 40 JKEB CC(C)(C)c1cc(Sc2c(F)c(F)nc(N/N=C\c3ccccc3)c2F)cc(C(C)(C)C)c1O 33879542 CHHAFFMRMNSRPC-CPDSRJINSA-N 487.591 7.397 30 40 JKEB CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 44859110 MGZTZLYUPIDHGV-HSZRJFAPSA-N 458.587 5.515 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(C(C)=O)c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100201037 KIXWZKAKBJTRJE-GZCDXWOBSA-N 485.634 6.766 30 40 JKEB CCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOCCOCCCC 100925803 PSPSTBLAEUMZGO-UHFFFAOYSA-N 458.792 7.394 30 40 JKEB Cc1ccc(S(=O)(=O)N[C@@H]2CCCCCCCCCC/C2=N/OC(=O)Cc2ccccc2)cc1 100967805 IAUDNSMPWMMBEZ-ZERANXOCSA-N 484.662 5.698 30 40 JKEB CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1)CC[C@H](C(C)(C)C)C2 101185213 YZCNOFFRFBSSCI-SHEHFHRDSA-N 474.670 7.609 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)cc1C 102733345 UNWBDBVTULTHIQ-JBCNATCCSA-N 460.511 5.141 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102872148 AGBHZMMEIICJSW-UVDRRRQGSA-N 486.593 6.564 30 40 JKEB CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118924335 YHJLHWNJZIEBNI-NNPFPUJCSA-N 484.658 5.416 30 40 JKEB COc1ccccc1N1C(=O)C[C@H](Sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c2C#N)C1=O 215681005 VTXAHCWHJFSWKN-QHCPKHFHSA-N 489.984 5.584 30 40 JKEB C=CCC(C(=O)Nc1ccc(OC(C)C)c(C(F)(F)F)c1)(c1ccccc1)c1ccccc1 225956197 AGMKCGBSAVOHOU-UHFFFAOYSA-N 453.504 6.994 30 40 JKEB COc1cc(/C=N/c2ccc(C(C)=O)cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408540682 AXUNIZBRBIAJJP-NDZAJKAJSA-N 470.569 5.854 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=Nc4ccc(Br)cc4)NC3=O)c2c1 408782926 IVZHIJGOHWMEKW-HMAPJEAMSA-N 497.414 6.291 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(Cc2cccc(C)c2)c2ccccc12 408788069 IBXYJYBBUYOUCZ-MHZLTWQESA-N 474.560 5.739 30 40 JKEB C=CCOc1c(Br)cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1Br 408978456 IKYGIPQNVVVSRO-UHFFFAOYSA-N 499.206 6.268 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C1=O 409067047 NOARLZMDZIUNOL-LICLKQGHSA-N 450.394 5.628 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OCC)c1OCC(=O)O 409088735 GUHBCPRSOZCTCT-ULJHMMPZSA-N 482.536 5.112 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1Cl 409126662 MFLZEMKNLCEGCJ-XKZIYDEJSA-N 473.941 5.191 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1cccc2ccccc12 409171791 ANJADBBLSGVKFF-CVKSISIWSA-N 463.562 6.356 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3cccc(C)c3)c(Cl)c2)cc1 409201586 MURHWWHXBBLLAO-MZJWZYIUSA-N 457.357 6.469 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)S/C1=N/c1ccc(F)cc1 409244346 BHZHXIZSVNRPHW-GAGNVJRZSA-N 450.491 5.716 30 40 JKEB COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OC 409277847 BFUSMYOFVOSWSL-UHFFFAOYSA-N 470.367 5.106 30 40 JKEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)C2=O)s1 409333931 FZENDTUFQRPFJZ-OOLVYUJRSA-N 471.607 6.251 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(Oc4cccc(OC)c4)cc3)c3ccccc32)o1 409393694 RZSNRRYMNMUXRM-OCSSWDANSA-N 480.520 6.621 30 40 JKEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)CC 409406732 YLXQBQCUAUDKSK-FQEVSTJZSA-N 467.569 5.860 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(C)C)C3=C2C(=O)CC(C)(C)C3)ccc1OC 1505831153 WCPGBRFSIORSHS-UHFFFAOYSA-N 479.661 6.436 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC)c(OCC)c1 1531245299 YYKHTMWSWFOLDP-DHRITJCHSA-N 492.801 5.445 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O 1531333373 JCALLCGQRZCWST-AFUMVMLFSA-N 472.770 5.049 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccccc3F)sc2c1 703118 DBPRCCOKHQTSGA-QHCPKHFHSA-N 484.508 6.273 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccs2)c1 729670 GFCAWCOILOJCFU-QYBDOPJKSA-N 463.599 5.604 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCc1ccccc1-3 2320182 DOHNKYHCJSIRBI-UHFFFAOYSA-N 460.668 7.275 30 40 JKEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)c1ccc(F)cc1 2624001 MAGJWGVPWXEDEH-UHFFFAOYSA-N 492.963 5.217 30 40 JKEB N#Cc1c(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)sc2c1CCCCC2 2746046 KQBWBFFYXFFLHX-UHFFFAOYSA-N 461.370 6.620 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl 3370966 WKPSVKJKURECLW-UHFFFAOYSA-N 458.326 5.207 30 40 JKEB CCCSc1nnc(N2C(=O)C[C@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)s1 3629290 AULFLSLIOCUGPS-GFCCVEGCSA-N 468.431 5.875 30 40 JKEB CCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(Cl)cc2)c(C#N)c1-c1ccc(OC)cc1 8386862 MYGSLRXQFXDZCW-UHFFFAOYSA-N 495.988 5.498 30 40 JKEB CC(C)(C)c1cc(/C(=N\c2ccccc2)N(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O 8397456 WSNMLMHBVNRRCB-WUVHBKSUSA-N 476.664 8.904 30 40 JKEB COc1cccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c1 8397621 TVFYCBOVPFIEHU-WEMUOSSPSA-N 453.527 5.038 30 40 JKEB N#CCCN(C(=O)CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccccc1 8833887 KXYKNBOPHJFQBG-HFAHNTRXSA-N 461.612 5.171 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4Cl)ccc3C2=O)c2cc(OC)ccc21 8993037 CUVIQYYHKIWJTM-BRJLIKDPSA-N 473.912 6.159 30 40 JKEB COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)c1 8993601 KAEPNYUJFGLNRF-KBKYJPHKSA-N 485.492 5.040 30 40 JKEB COc1cc(/C=N/n2cc(-c3ccccc3)nc2S)ccc1OCC(=O)Nc1ccccc1Cl 9468442 PCJVUDOVOLQMTL-MZJWZYIUSA-N 492.988 5.401 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 9485970 FKVFGGGBQKUIDC-XHCCPWGMSA-N 479.536 5.256 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1 12032537 KJXAQNKRWVEXMW-HMAPJEAMSA-N 450.947 5.819 30 40 JKEB CCC(C)(C)c1ccc(Oc2ccc(N/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3)cc2)cc1 12524515 AAHKYOQNUFYZHU-UHFFFAOYSA-N 498.648 7.414 30 40 JKEB Cc1cc(N/N=C/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)nc2ccccc12 12620829 HHUIEXVCJNLHQK-RUMWWMSVSA-N 452.561 7.600 30 40 JKEB Cc1cccc(C)c1-n1c(S[C@H](C)C(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O 12764844 YZMKHOARBWABKV-OAQYLSRUSA-N 482.609 5.430 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 12875344 LDSFBMPNLCLVMM-MCYYTHSSSA-N 483.737 7.647 30 40 JKEB biogenic O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2(/C=N/c2ccccc2)c2ccccc21 15223667 OIHKCXFJPFFNMS-FONMNZRHSA-N 488.974 6.293 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc(F)c2)cc1 16993658 IRRZPXCAJARDIP-NRFANRHFSA-N 455.407 5.936 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@H]12 20113783 VZJTZHOUQBRIEP-KPQZKUMQSA-N 484.684 5.708 30 40 JKEB biogenic COCc1cc(C)nc(N/N=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)c1C#N 33689074 FCQODGKKNSTNAM-ROTLSHHCSA-N 452.356 5.024 30 40 JKEB N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1ccccc1-c1ccccc1)OCO3 35311291 QJRNFPVNUHARSY-UHFFFAOYSA-N 465.513 5.126 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc(C(=O)O)cc1 35656280 GNOKKJSZFBRBRG-BVGVAWRYSA-N 458.539 5.588 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccccc1OCc1ccc(Cl)cc1Cl 36724534 LHCLXQPNGGHNII-OAQYLSRUSA-N 470.360 5.217 30 40 JKEB COc1cc(/C=C/C2=C(C)C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C)cc(OC)c1OC 38199858 UDIFTLVOIXXUQC-BPLGZAASSA-N 482.573 5.461 30 40 JKEB CC[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N/n1c(C)nnc1SCc1ccccc1 59489971 BHBVRXHGJVHXTK-HUXSYLCKSA-N 464.595 5.438 30 40 JKEB CCCCCCCCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 100141740 HWWPQWVCSQAXCL-UHFFFAOYSA-N 458.627 7.283 30 40 JKEB CCCCCCCCCCCCCCOC[C@@H](CN)OCCCCCCCCCCCCCC 100310607 DPVZNLNBPGLMRJ-WJOKGBTCSA-N 483.866 9.749 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2cc3c(cc2Cl)OCO3)sc2c1CCCC2 100395206 RKEZMNXBBGOBHY-UVHMKAGCSA-N 452.963 5.690 30 40 JKEB Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccc(Cl)cc2)n3-c2ccccc2)cc1 100400947 RCKRJCZXYOBAFK-JVCXMKTPSA-N 461.392 7.708 30 40 JKEB CC1(C)[C@H]2CC[C@]1(C)/C(=N/Nc1nc(-c3ccc(I)cc3)cs1)C2 101579119 HEZMCODURBLNTC-CBJFBRNBSA-N 451.377 6.029 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 102536204 OCOZEASTYQDIPQ-AYWGPLOBSA-N 470.550 5.548 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102604415 PNFAMYRIGUYBEG-MOBKVPTQSA-N 460.486 5.107 30 40 JKEB CCCCCCCC/C=C\CCCCCCCC(=O)OCCN1C(=O)c2ccccc2C1=O 104038958 NBROGIBKWCOXJE-KTKRTIGZSA-N 455.639 6.863 30 40 JKEB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 107539444 IUDUGIZYQZOMSA-UHFFFAOYSA-N 468.604 5.315 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@](O)(C1)C[C@@H]1O[C@@]13[C@@H]1CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)C[C@@H]1O[C@]132 123267986 RNDSCFXAHGRQTL-USXMKHIHSA-N 488.709 5.663 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)SC2=Nc2ccccc2)cc1 254413848 BUVGMLDMHCHVSM-NMSBTPMHSA-N 485.609 5.336 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OC 408528054 CFNVWWHYBMAKJF-YBEGLDIGSA-N 467.772 5.401 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408597132 WSHLFMJVNSSCEU-LQKURTRISA-N 457.486 5.333 30 40 JKEB CCOc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1cccc(F)c1 408597134 WVACIBZQIIWOHV-CCVNUDIWSA-N 483.337 5.988 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@H]12 408758244 HWNXDVYSMPMUQO-AXLDUSBXSA-N 455.513 5.103 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc5ccccc5c4)cc3)S2)cc1 408766107 OUYBYYXZIVKVBV-IMRQLAEWSA-N 464.590 6.873 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c2ccccc21 408812879 BZCXOLBMRFNJGX-MTJSOVHGSA-N 467.978 5.366 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 408907106 LWYGWSUPUDZVHV-OXOFAPQTSA-N 463.946 6.613 30 40 JKEB CCOc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408907969 CWKUDGVMYVEXMS-MIXAMLLLSA-N 454.595 7.182 30 40 JKEB Cc1cccc(COc2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2)c1 408910575 HCJHYFQRJBLVMU-FHANCIAUSA-N 476.601 7.383 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1 408912993 OXBJYCVWFYQXLZ-LAGLLEIMSA-N 455.536 5.323 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OC 408919928 FIQNLRGKELJGJA-UHFFFAOYSA-N 453.966 5.184 30 40 JKEB FC(F)(F)c1ccc(N/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)nc1 408937612 GZLVIBHYINNVDI-OPVMPGTRSA-N 476.705 6.707 30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2)cc1 408972437 BVAKBVZCBOIDTP-BBQFQXQASA-N 476.601 7.383 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 409051211 JFOYAOLDMCVVJS-QJOMJCCJSA-N 485.561 5.127 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1OCc1ccc(C)cc1 409070137 DPRKLIDVDCHMOW-AMVVHIIESA-N 455.480 6.171 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409072362 VDKGNDFGYBXXQT-WQRHYEAKSA-N 494.794 5.912 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1 409093182 XXBPIHSUQHQCHL-BEBKROGQSA-N 460.643 7.301 30 40 JKEB O=C(Nc1cccnc1)c1c(/N=C/c2ccc(Sc3ncccn3)o2)sc2c1CCCC2 409096646 GHYXRUOVXWSYNP-MZJWZYIUSA-N 461.572 5.559 30 40 JKEB N#Cc1ccccc1COc1ccc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 409146256 RYWWZQMYOXSCLG-QHCPKHFHSA-N 480.948 5.736 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409208738 CXVGPGKFZHUXDQ-XODNFHPESA-N 478.854 7.517 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1 409218320 TZKQPQCSKLATIT-YDZHTSKRSA-N 464.768 5.929 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OCc1ccccc1 409228448 YXOMRPHRBXQFQF-OEAKJJBVSA-N 464.974 6.128 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccc(C)cc1 409343888 FTRGTTMRZVOKGG-UHFFFAOYSA-N 471.424 5.550 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4ccc(F)cc4)NC3=O)c3ccccc32)o1 409389839 CLHFEVPOXBCGBH-UUYOSTAYSA-N 475.501 5.100 30 40 JKEB O=C(O)c1ccc(Cn2cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)cc1 409403975 OBZYOMXLIUBOJO-UHFFFAOYSA-N 498.542 5.647 30 40 JKEB C=C(C)[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(CCC(=O)O)ccc1OC 585263953 PVAVQXWZOVLAPE-SSBQGHHVSA-N 457.010 6.972 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1 1531283025 DOQHMUKPKXVHIU-GNYKCMPYSA-N 467.411 5.545 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 717489 JUISVYCQDRDJNL-YCRPNKLZSA-N 461.505 5.692 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)c(O)c2)cc1)c1ccc(F)cc1 3143883 JRXGLLIUSIGPOB-MUFRIFMGSA-N 452.441 6.309 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2cc(C)ccc2C)ccc1Cl 3332314 IVPLTGWZHPDEIT-UHFFFAOYSA-N 489.424 6.244 30 40 JKEB CCCCCCCCCCCCCCC1=NN(C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)C1 8427151 KTCZZULIUIWVIC-DEOSSOPVSA-N 489.022 7.884 30 40 JKEB COc1cc(C(=O)/C(=C/c2ccc(C(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC 8437056 BQFYBXGLAUOZNG-STZFKDTASA-N 457.526 6.401 30 40 JKEB Cc1ccc(C(=O)Nc2sc(N/N=C\c3c(F)cccc3Cl)nc2-c2ccc(C)cc2)cc1 8869457 YOKDNKUJAIMWIE-MUXKCCDJSA-N 478.980 6.918 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 8894839 BWYQDIIYUCYMBS-OAQYLSRUSA-N 485.323 5.638 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8973979 VZEIVQZJIMKBAC-QHCPKHFHSA-N 488.996 6.658 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c2cc(OC)ccc21 8991242 RBLISFPYJMQJKO-BRJLIKDPSA-N 457.457 5.644 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 8996534 NQMFXQMGHSLKNE-HSZRJFAPSA-N 460.530 5.380 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)c1 9185726 AATLUWVDOJGLFP-IBGZPJMESA-N 459.285 5.081 30 40 JKEB CCOC(=O)CSc1nc2c(c(-c3ccc(OCc4ccccc4)cc3)c1C#N)CCCC2 9354807 FWEAVRNJYHNKMY-UHFFFAOYSA-N 458.583 5.733 30 40 JKEB O=C(O/N=C/c1cc2ccccc2nc1SCc1ccc(Cl)cc1)c1ccc(F)cc1 12961283 MUJBRXPJMSNATP-MZJWZYIUSA-N 450.922 6.511 30 40 JKEB COc1ccc(/C=C2\N=C(SCc3ccccc3C#N)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 13097467 XLPDJDUKJAQJGU-QRVIBDJDSA-N 489.984 5.906 30 40 JKEB CCOc1ccc(/N=C2\S[C@H](CC(=O)c3ccccc3)C(=O)N2c2ccc(OCC)cc2)cc1 13150199 DSXVUFHVWUNIHP-KQWPUEFFSA-N 474.582 5.893 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4O)ccc3o2)cc1Br 13475893 NRTTYRPXNGRJRH-BHGWPJFGSA-N 498.289 5.639 30 40 JKEB N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)nc1Sc1ncccc1[N+](=O)[O-] 13575681 QDGVLGVWEIAKDP-UHFFFAOYSA-N 478.455 6.760 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC)C2=O)c(C)c1 13647095 CDIMLGCPAAVKSV-ULJHMMPZSA-N 489.666 6.414 30 40 JKEB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 14242612 FCMBMUPZUPSJNZ-GFCCVEGCSA-N 458.996 5.711 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc(Cl)c2)N2c3ccccc3C=C[C@H]21 14920733 AHTVCUCCYWJVPQ-ISJGIBHGSA-N 451.913 5.347 30 40 JKEB CC1(C)CN=C(NN=C(/C=C\c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1 17142769 IQVNEKKDSLOHHK-YOSJDDIJSA-N 494.483 6.382 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(OC)c1 18122797 VUXHMNONJIHLCR-XDBZFTIUSA-N 472.541 5.607 30 40 JKEB CCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1 20192518 AYUOZTSQQYSPBS-MUUNZHRXSA-N 469.585 6.097 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 20264618 LDNVNJSUTURDKJ-NRFANRHFSA-N 461.389 5.222 30 40 JKEB CN(C(=O)c1c(F)cccc1Cl)[C@]1(c2ccccc2Cl)CCC/C(=C\c2cccs2)C1=O 21539615 ZUEXUUCCGBCUSC-DACFSCGWSA-N 488.411 6.998 30 40 JKEB Cc1sc(-n2c(C)cc(/C=C3/C(=O)N(C4CCCCC4)C(=O)N=C3O)c2C)c(C#N)c1C 33334688 WYYNYLHOLAAWCL-YBFXNURJSA-N 450.564 5.279 30 40 JKEB CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1 36611425 YETRJMKVRSELNQ-FOKLQQMPSA-N 463.346 6.011 30 40 JKEB N/C(S)=N/C=C(/c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl 48547387 YMLZORCEPSBOKV-CHHVJCJISA-N 470.230 5.458 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCc1ccccc1C#N 59136339 COVMCQVZTZKSQP-PXLXIMEGSA-N 497.551 5.676 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(Br)cc3)c2-c2ccccc2)cc1 59426300 PLIBFJLJAHACLS-RUMWWMSVSA-N 491.432 8.633 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc3ccc(/N=C/c4ccc(Cl)cc4)cc3s2)c(C)c1 59461309 LYWUOHOQGLEQJB-UVHMKAGCSA-N 480.058 7.356 30 40 JKEB O=C1Nc2ccccc2/C1=N/c1cccc(Cc2cccc(/N=C3\C(=O)Nc4ccccc43)c2)c1 68602782 VKQVGCBCGJPFMV-UHFFFAOYSA-N 456.505 5.423 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2OCC)S/C1=N/c1ccc(OCC)cc1 97464891 LXPYXBCBBITIJI-SJRNUSAWSA-N 481.662 6.344 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc1 100856336 HZTMQDWYXOWZIJ-JWGURIENSA-N 460.064 7.485 30 40 JKEB CCCCCCCCOC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](O)c1ccccc1 101362849 YMVWORYGRSZHAY-UIOOFZCWSA-N 483.630 5.124 30 40 JKEB CCCCCCCN1C(=O)/C(=C\c2c(N(CCC)CCC)nc3ccccn3c2=O)SC1=S 102993210 VSPVFDQZGCDLHK-CZIZESTLSA-N 486.707 5.493 30 40 JKEB O=C(/N=C1/C(=O)C2(CCCCC2)[C@@]2(N=C(c3ccccc3)OC2=O)C12CCCCC2)c1ccccc1 103909578 AHZUHPIPRNAPTQ-KTTYRZOVSA-N 482.580 5.494 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(C#N)cc1 104378958 XBMUXJSFCWKETM-KRUMMXJUSA-N 456.744 7.618 30 40 JKEB C#C[C@H]1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC2=C4C[C@@](C)(CO)CC[C@]4(C)CC[C@]23C)C(C)(C)[C@@H]1O 105365586 ZZCNSZHRBUQFSV-YVQVGIEHSA-N 464.734 6.921 30 40 JKEB Cc1ccc(/N=N\c2ccc(N=C[C@H]3C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1 408530005 DOCGKXHHYKLKAP-ZVMSHJGTSA-N 493.445 6.031 30 40 JKEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 408531110 KTDABCDSUWUEOA-UZGKJVJGSA-N 486.336 6.416 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Br)ccc2OCc2ccc(F)cc2)c1 408589648 FGOOCRQTFSYNCK-WYMPLXKRSA-N 459.271 5.626 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Br)c1 408590284 HFJKDABTPGLBCZ-KKMKTNMSSA-N 490.184 6.757 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O 408759191 ZKATXSKBEISUJF-BKUYFWCQSA-N 481.415 6.509 30 40 JKEB Clc1ccc(Cn2cc(/C=N/N(c3ccccc3)c3ccccc3)c3ccccc32)cc1Cl 408815164 IPTONYMMLFINAU-FDAWAROLSA-N 470.403 8.169 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S1 408857083 KTHDWJWPCOBRKK-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(Cl)c3)S2)cc1 408894405 HVPGJABXDBIECP-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB CC(C)N1C(=O)/C(=C\c2cc(Br)cc(Br)c2O)S/C1=N\c1ccccc1 408906762 KCMDFLORJBOMGZ-ZUJMPGSOSA-N 496.224 5.930 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 408912456 GLLPKANLJVCJIG-UHFFFAOYSA-N 475.928 5.527 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCc1ccccc1 408912902 OOZMGDDLMIATEN-DRSSFZSDSA-N 486.637 6.985 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(C)C2=O)c1C 408959809 GEWKBHUDUDNGKE-QAAICXCNSA-N 473.598 5.897 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(C)c4)NC3=O)c2C)c1 408968376 WDRDSXKZJYQETN-HAHDFKILSA-N 459.571 5.471 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 409007998 UDIGZSOAQSXEPL-ULJHMMPZSA-N 499.588 5.436 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3F)cc2Br)C1=O 409039755 DHOSLLUILQHUIJ-RGVLZGJSSA-N 490.350 5.235 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)c(C)c1 409077363 DHSYKCKLJQCKDY-XSZJBBQGSA-N 495.088 7.872 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c2C)cc1 409091207 RLNFJVKCZGOQMZ-UFFVZDAASA-N 487.669 7.106 30 40 JKEB COc1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1Cl 409094230 CJPAXHBIWAQXOM-CNHKJKLMSA-N 466.500 5.172 30 40 JKEB Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409099514 NXZMKJRMJAYGMC-WSDLNYQXSA-N 474.561 5.138 30 40 JKEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1C 409156301 FCZHAQOZNXVFTF-WSDLNYQXSA-N 457.511 5.110 30 40 JKEB Fc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409187960 VZKYRIVVGIOTKY-WYMPLXKRSA-N 463.144 6.680 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1F 409199360 BVIIWAIYDJOHIO-RPPGKUMJSA-N 462.746 6.888 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OCC)c2)cc1 409210241 FRUONDURXWYIPO-LQKURTRISA-N 466.965 6.214 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c(Cl)c1 409304557 LPOMACCJMIKQNM-UHFFFAOYSA-N 453.167 5.646 30 40 JKEB COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1C 409325435 YMOXBJDJJRZBFO-UHFFFAOYSA-N 454.368 5.406 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1C 409331522 OKJUEVPNOMOJJY-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB CCOc1ccc(-n2cccc2/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531115251 XJNSJDGLAXAORY-YUMHPJSZSA-N 493.405 5.528 30 40 JKEB CC[C@@H](C)Oc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 1531177836 HHALLYYTHHALLZ-ZASWBZMTSA-N 486.410 5.525 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(Cl)c(C)c1 1531225063 IOCPRSPNFJXUIA-FYDYWCEBSA-N 497.824 6.307 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2F)cc1OC 648440 GMOPBNLKAVNLQH-UZTOHYMASA-N 493.575 5.404 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc1OC 883204 SCOMXXQNQUNAMJ-RCRUUEGKSA-N 468.597 6.807 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)cc1C 2736311 KVHSCOLJRSPKIH-MRXNPFEDSA-N 451.595 6.829 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccs1 2758795 JABIRCFKNWNSOP-UPCLLVRISA-N 488.074 6.059 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 2776197 GXKYHKABRHGUNQ-AREMUKBSSA-N 459.586 5.823 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nc2scc(-c3cccs3)c2c1=O 3277085 LIIPRCANHLDUCR-UHFFFAOYSA-N 489.647 6.257 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 6245224 PQSNLKNCJAHJBN-IBGZPJMESA-N 484.024 7.368 30 40 JKEB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c1 6442304 YKZGJIZIAAAMQC-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB COc1ccc(OCC(=O)Nc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)cc1 8417721 XBJKXTVIHZSCDO-SYZQJQIISA-N 466.331 5.371 30 40 JKEB CCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N/c1ccccc1C 8435460 UXXLDZRNYWEXEU-IJMZKYFMSA-N 456.036 6.589 30 40 JKEB CC(=C/c1ccccc1)/C=C/C(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C 8653426 FGKMUICUBCAKMJ-LWOGSDDFSA-N 487.628 7.814 30 40 JKEB C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9301842 UZVGSUKCLHEXHY-AZGAKELHSA-N 491.385 6.265 30 40 JKEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9424813 BZJWCWQXWDUQKB-PPHZAIPVSA-N 483.564 5.230 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(F)cc1 9462184 PZERWVUMNYBKQJ-AREMUKBSSA-N 489.543 5.328 30 40 JKEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc(OC)c1OC 9504967 BJMOGRKMDBVXJT-VWLOTQADSA-N 476.573 5.265 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 9934786 FHCMZCTUXOLAJO-VCHYOVAHSA-N 459.310 5.843 30 40 JKEB O=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1Cl 13343902 GAWMPIVWLYVTJU-QPSGOUHRSA-N 455.641 5.354 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 13569313 VGKBPRXAXZDNGV-HSZRJFAPSA-N 499.548 5.858 30 40 JKEB CCC(/N=N/c1ccc(Br)cc1)=N\Nc1nc2ccccc2n1Cc1ccccc1 15188635 KJZHLCPJLTYMCG-LBUKESEFSA-N 461.367 6.766 30 40 JKEB Cc1ccc(C)c(/N=N\c2ccc(O)c(/C=N/c3ccc4oc(-c5ccc(F)cc5)nc4c3)c2)c1 16284635 RWPPJYBFIZBVBQ-QYDKZEOXSA-N 464.500 8.122 30 40 JKEB O=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Br)cc(Br)c2O)c(Cl)c1 16385803 HJMBETHRYACLNW-AWQFTUOYSA-N 491.567 5.400 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c([nH]c3ccccc32)c1=O 16890304 VYGGQCIBLCGMDS-UHFFFAOYSA-N 492.910 5.467 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)n1nc(SCc3ccccn3)nc1N2 18198813 CGRNCSUMCQNKKJ-IBGZPJMESA-N 458.374 5.294 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1ccccc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18198840 YTBYQELSLGICKG-BVZFJXPGSA-N 481.577 5.899 30 40 JKEB COc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)c2nc3ccccc3o2)cc1OC 27025980 WLKZSONUMFNRRA-QGOAFFKASA-N 464.315 6.031 30 40 JKEB Clc1ccc(-c2csc(N/N=C\c3ccccc3I)n2)c(Cl)c1 31854537 QWJBIYFCZMFQQM-ZBKNUEDVSA-N 474.154 6.168 30 40 JKEB COc1ccc(/N=C(\c2ccccc2)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 33445938 DNFXWKNWBCVWOE-ZQHSETAFSA-N 486.593 5.986 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2cc(Cl)ccc2o1 33603241 QTQHQXSBFCJACU-HNNXBMFYSA-N 452.967 5.500 30 40 JKEB CC(C)(C)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 44857360 JOXYVNJPFCOZBP-JFLMPSFJSA-N 479.005 7.052 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 58826597 WDKVSNHLXSKBRL-LQNQUEJISA-N 470.594 6.480 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC(=O)c3ccccc3)cc2)C2=C1CC(C)(C)CC2=O 59474877 KVWPMKGEAPIEFO-UHFFFAOYSA-N 483.608 6.221 30 40 JKEB C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1 70698774 YYWAAMFXRSFWRH-TYPRLTKDSA-N 454.739 8.804 30 40 JKEB biogenic Cc1cccc(N2C(=O)C[C@H](Sc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)C2=O)c1 100133092 CCFKCJJGYLPFJU-SFHVURJKSA-N 473.501 5.433 30 40 JKEB C/C(=N\Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1nc2ccccc2n1C 100714675 KRCHRYYWFMLUAP-WKULSOCRSA-N 471.362 5.782 30 40 JKEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102368555 XIKKWVMYCOSGGR-ZHHPLPSFSA-N 497.378 5.798 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 102587839 DGASSVXFEIXGLT-AYWGPLOBSA-N 463.917 5.374 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)c1 102718859 XKAQXWHYIJBKKF-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 102862260 UOGNYWGOGLQJFA-YDJIHCHBSA-N 462.552 5.301 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]34O[C@@]23CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@]24C)C1(C)C 118936328 OTZBAICASWHSOB-BVJMEWRQSA-N 486.781 8.341 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)SC1=Nc1ccccc1 260562734 BPJUPDXPPSZBDA-CIYPEPIYSA-N 489.685 6.737 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408622041 SZKXPZRHZUYFBM-UHFFFAOYSA-N 498.604 5.899 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc(Cl)cc1Cl 408720052 WKNISMXLXPYTAT-AIKQMCKVSA-N 497.378 5.112 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(Cl)cc3)c2-c2ccccc2)cc1 408740723 DRRKFRBXYNMJQA-STKMKYKTSA-N 477.007 8.614 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)ccc1OCc1ccccc1 408910055 VWANLJPPKHRZMZ-DRSSFZSDSA-N 486.637 6.905 30 40 JKEB O=C(Oc1cccc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1)c1ccccc1F 408950737 HMVJIEMGCPYZPO-DHRITJCHSA-N 462.462 5.523 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O 409002554 OOMAUTBLLDMYPK-JCMHNJIXSA-N 479.001 6.291 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)SC1=Nc1ccccc1 409019554 JTFCYXIOYCAJMT-XFFGVCMQSA-N 466.006 6.080 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(OC)cc3)cc2)S/C1=N\c1ccc(C(=O)O)cc1 409055677 AHKNUQIMNFFYNP-VEDQWSTJSA-N 488.565 5.596 30 40 JKEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccccc3)c2)C2=C1CCCC2=O 409066695 BFZGQDPHDNUCBS-UHFFFAOYSA-N 471.553 5.154 30 40 JKEB CCOc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2 409076759 CDBIQXUYSZYWTC-KQACQGCHSA-N 464.631 6.571 30 40 JKEB Cc1ccc(C)c(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)c1 409211745 OKQHDRLLTWORFA-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB Cc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 409257689 UHZGJTGISNVOEU-UHFFFAOYSA-N 470.569 5.056 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409306127 OJLBUYOIZRQHHJ-UHFFFAOYSA-N 479.279 5.907 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC#N)ccc2ccccc12 1531296524 ALZCCLYFGLVZRH-SSVJFZKPSA-N 489.373 5.610 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 865793 WXGRCMIFUXXSRJ-GXTWGEPZSA-N 496.312 5.491 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2C)cc1 1012358 UOQTXXNRSYUUQR-KOAGXIKISA-N 483.549 5.158 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1OCC 1431401 YKLYWBNHWWKNNJ-SANMLTNESA-N 453.542 6.006 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC 1457588 GWHOYQQGZOQEKU-XBBWARJSSA-N 499.611 5.758 30 40 JKEB CC(=O)/C(=N\Nc1cccc(Cl)c1C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 1745793 LHJUWCSCHQBVLA-WEMUOSSPSA-N 461.978 6.003 30 40 JKEB O=C(Oc1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1)c1ccccc1 2334887 NXKWEAUUEMEHBO-UHFFFAOYSA-N 486.487 5.010 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCC=C)c(OC)c3)cc2)cc1OC 3082148 YVHIHUJNXXGEMH-CZYCKNNWSA-N 456.542 6.335 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sc3c(c2c1=O)CCC3 3267058 QAIHELKXUGIYJM-UHFFFAOYSA-N 496.683 5.066 30 40 JKEB Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C[C@H]1CCCO1 3468589 LWRBUPOZHURBBA-XLNGMMABSA-N 472.010 5.096 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OCC 3769017 RUSXUINEVUQBNW-ZHZULCJRSA-N 476.019 6.108 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9275640 BOPLYGNYCRUCLQ-HSZRJFAPSA-N 490.625 6.239 30 40 JKEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 9359482 UKUUCHZTBZNMEP-JOCHJYFZSA-N 477.358 5.298 30 40 JKEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)c1C#N 9390690 CVNFIDCDCYYKED-UHFFFAOYSA-N 494.528 5.760 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1cccc2ccccc12 9972928 AQWDJUFSDGZZDY-UHFFFAOYSA-N 499.360 6.653 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccc(Cl)cc2c1=O 9988472 PICDVKWHWRMEAO-UHFFFAOYSA-N 488.318 5.639 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 10325918 ASVIYURNABHRSA-NBGIEHNGSA-N 492.535 5.340 30 40 JKEB CCCc1cc(SCC(=O)c2ccc3c4c(cccc24)CC3)n2c(nc3ccccc32)c1C#N 12648923 SEUWEVZMELHBTE-UHFFFAOYSA-N 461.590 6.538 30 40 JKEB CC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1 13659382 KINZBXQWHOAPKN-GNVQSUKOSA-N 455.587 5.468 30 40 JKEB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 13842609 PCZDFLJBFZTLHW-UHFFFAOYSA-N 495.674 5.543 30 40 JKEB CC(=N\OC(=O)Nc1cccc2ccccc12)/C(C)=N/OC(=O)Nc1cccc2ccccc12 16137254 VPKIFAFJFJBDJO-YAGSLNJISA-N 454.486 6.542 30 40 JKEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F 16713710 CDSQNKHXRGWTLN-RUZDIDTESA-N 474.532 5.342 30 40 JKEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Oc2ccccc2)c1 16741844 BIOJXQSCUSFAPS-HHHXNRCGSA-N 496.563 5.755 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccs1)N(C(=O)c1cccs1)c1ccccc1N2 18283392 WVUWJNXSRREKBS-PPHZAIPVSA-N 482.630 7.024 30 40 JKEB Cc1cc(C)c2nc3c(cc2c1)CN(CCN1CCOCC1)/C(=N\c1cccc(C)c1C)S3 26439682 CCJISJSACQRPAN-BYYHNAKLSA-N 460.647 5.396 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C(=O)O)cc1 35656904 JBUQUAKZBAJHDI-VEDQWSTJSA-N 472.566 5.896 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 35973788 YUTOJLSLIOJTMJ-CTFOTTMXSA-N 489.612 5.797 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccc(C)c(C)c4)c3C)sc3c2CCCC3)cc1 59679538 PUHRLXAUXDMHJO-KCSSXMTESA-N 495.692 7.963 30 40 JKEB 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 82032691 QGWDYPREORDRIT-ITWRFIEPSA-N 468.678 6.621 30 40 JKEB biogenic,in-vitro CCCCCCCCC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1 100166336 BUFOJUFRTFNIFD-LKUDQCMESA-N 472.542 6.477 30 40 JKEB CCN1/C(=C2/S/C(=N\c3cccc(O)c3)N(C3CCCCC3)C2=O)Sc2ccccc21 100201251 KHXNFVRBGDHPTG-QDJRPKQISA-N 451.617 6.089 30 40 JKEB O=C1/C(=C/c2c3ccccc3cc3ccccc23)S/C(=N\c2ccccc2)N1C1CCCCC1 100436955 SXFHYLUZEGQFKM-BBQFQXQASA-N 462.618 7.930 30 40 JKEB C=CCO[C@H]1Oc2ccc(Cl)cc2C(=O)/C1=C/Nc1ccc2nc(SCC(=O)O)sc2c1 100448962 GXRHGBJPPDCIGN-SDQNTSPESA-N 488.974 5.226 30 40 JKEB CCCCCCCN1C(=O)/C(=C2/SC(=S)N(C[C@@H](CC)CCCC)C2=O)c2ccccc21 102414123 IUVNMAQKDHCNLI-CWJYSFMFSA-N 472.720 6.791 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102542860 YOVYNXDVINRMGR-COUQNMRISA-N 472.541 5.987 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 102543189 LKTWWULQNQMDAU-IUKMQXEJSA-N 457.526 5.246 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 102690338 VKVTXRRYDVYQSH-MRJHHRETSA-N 481.346 5.495 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(F)c2)cc1 102858841 MNSLDAXBBJEQQN-JBCNATCCSA-N 462.477 5.509 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C\c1ccc2c(c1)OCO2 104082439 FSOHDXNWCISAQL-QQTULTPQSA-N 452.661 6.150 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cccc2ccccc12 104360094 LOYMSMMSJNTGBH-KRUMMXJUSA-N 453.740 8.119 30 40 JKEB CCCCCCCCCCCCCCCCCCOC(=O)COC(=O)C(CC)(CO)CO 219429558 IIOOLUZFYXUINA-UHFFFAOYSA-N 458.680 5.715 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 408824489 QNQPJCWNFGCNMX-WJDWOHSUSA-N 493.176 5.465 30 40 JKEB COC(=O)c1ccc(/N=C2\S/C(=C\c3cc(C(C)C)c(O)c(C(C)C)c3)C(=O)N2C)cc1 408843905 BEHPADPYQCRCMG-VRQKRQCLSA-N 452.576 5.659 30 40 JKEB COc1cc(/C=N\c2cccc(I)c2)ccc1OCc1cccc(C(=O)O)c1 408849693 XYYFSXOBMGVXNO-CFRMEGHHSA-N 487.293 5.328 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OC(=O)c2cccc3ccccc23)cc1 408898509 WLJGBZQOQUSNJM-JLPGSUDCSA-N 484.964 6.604 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC(C)C)cc2)C2=C1CC(C)(C)CC2=O 408898630 QMLRJXWDEGMCBE-UHFFFAOYSA-N 465.634 5.806 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1cccc(F)c1 408929485 KBZJAZZLAGSWLN-AUNKUFDMSA-N 479.371 5.098 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)ccc1OCC(N)=O 408969182 ISNGIGKORJMRBN-MUFRIFMGSA-N 491.613 5.283 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1 408983252 GPPXELRLOQQVJW-UJBXUPAJSA-N 483.355 5.669 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4ccc(C)c(C)c4)NC3=O)c3ccccc32)c1 409001590 WQYHOILMYPIPEW-YSMPRRRNSA-N 451.595 6.506 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409070423 ZIDAVCXWRBFITK-ZVHZXABRSA-N 488.971 6.062 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(N4CCOCC4)o3)c2C(=O)NCc2ccco2)C1 409076327 ASJBDNZVCFGIPU-LMITWDTESA-N 495.645 5.602 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c(C)n1C 409080051 HKXFJFBPDSCGHZ-KEQNQXLQSA-N 451.636 6.128 30 40 JKEB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)c1 409169667 QWUWVSCJSMFAGJ-CIAFOILYSA-N 475.551 5.215 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S1 409221493 RBXMVCVNOARSHR-LPYMAVHISA-N 452.938 6.258 30 40 JKEB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409239866 REAFKWJGMYWWSR-FSJBWODESA-N 487.943 5.201 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1Cl 409295075 CINHUHDISKDALD-UHFFFAOYSA-N 453.167 5.646 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(Cl)c1 409312110 KAJLHCQLIOQTSN-NSHDSACASA-N 483.193 5.870 30 40 JKEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409353243 ZIWMKLJAKUADAB-UHFFFAOYSA-N 479.389 5.089 30 40 JKEB CC[C@H](C)Oc1ccc(Cl)cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531245090 QAJCIGYPHITUAM-ZXMFKWPASA-N 490.829 6.385 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC 1531258960 PCIWOEJQCGHYRT-ZMOGYAJESA-N 462.775 5.436 30 40 JKEB CCOC(=O)[C@H](C)n1c(C)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384515 HXZMNFCKEREWCH-PJLCQNFYSA-N 478.552 5.333 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccccc3)sc2c1 703111 JYAZQRDXLPHCFK-HSZRJFAPSA-N 466.518 6.134 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cc(Br)ccc1OCc1ccccc1 936904 ONRJDZPUNCUJIW-QFIPXVFZSA-N 479.378 5.278 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccccc1Cl 1409592 ODFPWFZEARFNDP-MMTVBGGISA-N 456.973 6.569 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 1413470 JCXGAQSTZULLTO-DEOSSOPVSA-N 491.374 6.296 30 40 JKEB CCCc1nnc(S)n1/N=C/c1ccc(OCc2c(Cl)ccc(Cl)c2Cl)c(OC)c1 1915918 DWRQKAXHXISBJN-YSURURNPSA-N 485.824 5.949 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1 2066174 XBZMQJSSHOGLRN-FQEVSTJZSA-N 493.385 5.239 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C#N)C1 2084456 DOLBLGQYOOPDTG-KRWDZBQOSA-N 456.611 7.037 30 40 JKEB CCCCCCCc1c(C)[nH]n(-c2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1=O 2258889 HEUOCRYYMUJDDP-UHFFFAOYSA-N 454.578 5.328 30 40 JKEB COc1ccc(-c2oc(/N=C/c3c(O)ccc4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 2277284 ABBFRGPIDORDNC-KCSSXMTESA-N 474.516 7.112 30 40 JKEB O=P1(N/N=C/c2ccc(Cl)cc2Cl)C=C(c2ccccc2)OC(c2ccccc2)=C1 3201807 CDGIMHJFSQYGQF-VULFUBBASA-N 455.281 7.222 30 40 JKEB C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)C1CCCCC1 8385738 NUCZQLXLTNVIID-PDYUXYPTSA-N 451.390 5.162 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1 8441528 DBHDXLDCNKAVCO-UHFFFAOYSA-N 467.569 6.774 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1 8766752 OBKLFTRSMQPSCU-ACSYHNTCSA-N 486.999 6.659 30 40 JKEB O=C(/C=C/c1cn(C[C@H](O)CNCCc2c[nH]c3ccccc23)c2ccccc12)c1ccccc1 8771583 UEBFAQRPQMPMAJ-LECGRMGRSA-N 463.581 5.212 30 40 JKEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1cc2c(cc1Cl)OCO2 8836700 CJBSPWAFNLZKAK-UHFFFAOYSA-N 456.954 6.962 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccccc1Br 9292303 VIQAIDGRGVDNJO-JAIQZWGSSA-N 473.681 6.077 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 9846455 QMWWGGHNBKEPDL-GDHFJQHYSA-N 487.581 5.024 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nnc1-c1ccc(Cl)cc1Cl 11149484 VQDDEKIHRHKARR-RBSFLKMASA-N 453.439 5.423 30 40 JKEB Clc1ccc(Cl)c(-c2ccc(-c3csc(N/N=C/c4c[nH]c5ccccc45)n3)o2)c1 12195349 NMMUVUNNLYHXAQ-KBKYJPHKSA-N 453.354 7.304 30 40 JKEB COc1ccc(Br)cc1/C=N/c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 12349598 HNBTWIZLOFYCSS-CVKSISIWSA-N 466.766 6.714 30 40 JKEB Cc1ccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc3ccccc23)cc1 13285667 GTXZNEFKGKHRLD-BZUZNSEFSA-N 479.630 7.327 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)S/C(=C\c2ccc(OC)cc2)C1=O 13899335 HPFLDSQNYQSLPM-YVLHZVERSA-N 450.343 5.546 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1cccnc1 14110258 QFPSOXSBXCDKCN-UHFFFAOYSA-N 468.995 5.034 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 14117865 LEDVBEOEVFKAPT-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB O=C1/C(=C\c2ccc(Sc3ncccn3)o2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 18046725 IUHIZZALYBMSOJ-ICFQFCHLSA-N 484.606 5.894 30 40 JKEB C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1ccc(Br)cc1 21927099 AXHPJSVFCGSWJH-UHFFFAOYSA-N 471.424 5.427 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)(C)C)nnc1Sc1c(C(=O)O)cccc1[N+](=O)[O-] 26510041 MOCWPTDTVYZZMP-UHFFFAOYSA-N 482.562 5.407 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C(=O)[C@@H]12 27519689 LMUBYGYMRZCQLI-WIYFVFIQSA-N 483.527 5.852 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984361 MDZVIHCQHVJUKP-UHFFFAOYSA-N 472.335 5.546 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccc2)c1 35163945 CFIIYHPLZLGKEA-AREMUKBSSA-N 482.536 5.006 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccc(C)cc1 59193648 MTQYADJCEACBFK-MFKUBSTISA-N 479.583 5.341 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1 59959558 HEYQNRKIEXJLFJ-YXCSQOMQSA-N 464.525 5.515 30 40 JKEB CCCCCCCCCC(=O)Nc1c2c(nc3ccccc13)N(c1cccc(Cl)c1)CC2 68589230 IAPRIKSDBQDKJJ-UHFFFAOYSA-N 450.026 7.662 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1cccc(Br)c1 102149078 HTHZQUIKGLSTJV-QLNITERQSA-N 494.867 6.487 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 102803535 NZMUYFQPZHQUEY-YDJIHCHBSA-N 455.297 5.023 30 40 JKEB COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 102931584 GBUYBVSYEODCHW-SBXHHDGASA-N 494.519 5.182 30 40 JKEB CCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103526227 PJCKTPZECINIGI-UHFFFAOYSA-N 486.547 10.496 30 40 JKEB CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cccc2ccccc12 104360097 LOYMSMMSJNTGBH-BGABXYSRSA-N 453.740 8.119 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(C)=O)c3)C2=O)cc1OC 109593896 AOJVZWRYPSORSH-KOEQRZSOSA-N 497.682 7.043 30 40 JKEB CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=C3\S/C(=N\c4ccc(C)c(C)c4)NC3=O)cc21 223510414 SCQIYIPYPDEVEX-QFEZKATASA-N 459.659 6.914 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(F)cc1 408738938 QGDDCPUVXILIAT-OYKKKHCWSA-N 496.991 6.657 30 40 JKEB Cc1cc(Br)ccc1/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C 408783251 LUCFYSSRJQVSAT-FMCGGJTJSA-N 493.186 6.520 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cc(Cl)ccc3OC)C(=O)N2c2ccc(CC)cc2)cc1 408851150 IZWWXFXPNJVQPP-WAMJVRJTSA-N 477.029 7.282 30 40 JKEB CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br 408896127 JRPWRKNNODHXDR-UHFFFAOYSA-N 486.450 6.211 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1ccccc1C#N 408906725 DJVFNYSSPCWYEH-CACIESLVSA-N 497.620 6.548 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)N1CC 408911544 JZKDFSMCGGGOOU-OOGPSLQHSA-N 464.675 7.174 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1Cl 409006815 LYDIKAYIKWYFPR-IWIPYMOSSA-N 474.969 6.070 30 40 JKEB CCOc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)ccc1OCc1ccccc1C#N 409036147 LAFTXKICZWHFEF-UUYOSTAYSA-N 452.601 5.393 30 40 JKEB CC(C)COc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 409056124 KVHHPCZPEVPCED-UHFFFAOYSA-N 490.471 7.001 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409211885 OMPRKYAMTHWRGD-CCVNUDIWSA-N 471.384 6.777 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2ccccc2)cc1 409294322 OJNXRKKTXDYAII-UHFFFAOYSA-N 499.492 6.544 30 40 JKEB O=C(COc1ccc(/C=N\c2ccccc2Br)cc1Cl)Nc1ccccc1F 409381795 JRHGGZPIVANJHL-ROTLSHHCSA-N 461.718 6.010 30 40 JKEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](C2=Cc4ccccc4OC2)CC(=O)O3)C1=O 1081801499 GOCDOPIVFCVBPU-FINLKQIMSA-N 452.462 5.180 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cs1 1531226814 FQJUVIWUKMIVKP-OTWRLEFPSA-N 469.202 5.379 30 40 JKEB CC(=O)Oc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 781281 XQBYPMQSPADUCF-DFBJGRDBSA-N 479.598 5.234 30 40 JKEB CCOC(=O)[C@H](Cc1ccc(/N=C/c2cccc3ccccc23)cc1)N1C(=O)c2ccccc2C1=O 825164 OQMQDKZLBDFJBD-IEDNCLQISA-N 476.532 5.361 30 40 JKEB C#CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O 980493 MFHMLNIMUGKZEB-FYJGNVAPSA-N 465.372 5.430 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2252394 UIWUQFYOAIFKMY-UHFFFAOYSA-N 499.680 6.202 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC)C2=O)cc1C 2268560 GYCWKOYCGPVYNG-JCMHNJIXSA-N 461.612 5.634 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(OC)cc4)cn13)CCCC2 2324694 AFDAYMNVQITBAF-UHFFFAOYSA-N 471.626 5.879 30 40 JKEB Cc1nc2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1cccc(Cl)c1 2410758 YCNHANWMGATENF-RWPZCVJISA-N 464.916 5.128 30 40 JKEB CCc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4636563 UPIGWPLMOHWLPT-DEOSSOPVSA-N 450.529 5.770 30 40 JKEB CC[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1C1CCCCC1)N(C)C 8685140 LLHYUECVYJJZJW-IBGZPJMESA-N 461.035 5.052 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 8753336 VXIAOUMLMFQQOR-PIIWDFAUSA-N 456.973 6.651 30 40 JKEB C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 8781487 AZHXWTQIPCUCOH-IPBVOBEMSA-N 488.318 7.032 30 40 JKEB CCOc1c(I)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 9195272 RPAJUZBWBHZMGU-ZVBGSRNCSA-N 479.145 5.129 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC(C)C)cc1 9275129 IHKPOEZYMISGQO-NXLSWJSLSA-N 485.024 5.281 30 40 JKEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9292564 RQIKGWQXVBRHLN-WINIVTDRSA-N 481.592 6.086 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(C)cc1 9307864 MHLRQADTFYTOKZ-UHFFFAOYSA-N 470.598 5.749 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)S2)cc1 9311839 UOMMGTYPBIKAMD-MFKUBSTISA-N 471.557 6.119 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)ccc1OCc1ccccc1 9380118 RROOFVGSOVIWCO-MUUNZHRXSA-N 490.559 5.748 30 40 JKEB O=C(/C=C/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 10059141 MVBJOPFCTMLMEY-GMRPVLNISA-N 488.381 5.412 30 40 JKEB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1 14074906 AKISWUGQRKCZJY-HHHXNRCGSA-N 488.607 5.728 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1Br 15240821 QQOIOWZZAMRXJU-DEOSSOPVSA-N 475.430 6.869 30 40 JKEB C=CCOc1cc(Br)c(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 16688182 IMSOJTGOEWWYSO-ODLFYWEKSA-N 477.355 5.443 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccncc2)cc1OC 16699712 VZFSYZQNSALUBU-XMMPIXPASA-N 490.943 5.087 30 40 JKEB C=CCn1c(CNc2cccc(Cl)c2C)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S 16768745 KVJOTPBCZIFXDN-UHFFFAOYSA-N 476.433 5.775 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 16805633 JJBADZBDEBWGNS-QHCPKHFHSA-N 471.981 5.477 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCCN3CCOCC3)c2C#N)cc1OC 20028368 CYCHXDYLJWHLNB-UHFFFAOYSA-N 475.614 5.037 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)c3ccc(-c4ccccc4)cc3)c(N)c2c1-c1ccc(O)cc1 20840853 WDISYNTUNBHNRD-UHFFFAOYSA-N 462.534 5.603 30 40 JKEB C=C(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]5[C@@H](O)C[C@]43C)[C@@H]12 31167471 FIADIPXEFYWJQV-OWZHSNCSSA-N 470.694 6.269 30 40 JKEB biogenic,in-vitro CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N 33349499 QOGCUBCRJBEJMS-HYXNHMAPSA-N 483.593 6.078 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 35164475 UGQSRWQXAPJBTL-MHZLTWQESA-N 492.660 5.874 30 40 JKEB CCCOc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OCCC)c(OC)c3)C2=O)cc1OC 36612623 QZEVTDDKFOXMNU-WPHIWBHXSA-N 464.602 6.747 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccccc3)cc2)Oc2c1ccc(O)c2CN1CCN(c2ccccn2)CC1 41585914 MURZMZAICZSBPI-VFCFBJKWSA-N 489.575 5.393 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)cc1[N+](=O)[O-] 83295578 AVDXRKLFQPZMPJ-BLEOTABNSA-N 487.581 7.100 30 40 JKEB Cn1cccc1/C=N/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95537657 MKHGTQICNLDBHR-FZXKJZBHSA-N 469.201 5.054 30 40 JKEB CN(C)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 100252409 DBRNBZUHSHSSID-WEMUVCOSSA-N 486.575 7.536 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N/c1cccc(C(=O)O)c1 100260774 GKUPUYZLBVAUIR-ZQQCWGMFSA-N 462.502 5.337 30 40 JKEB CCOC(=O)c1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1 100753823 LJDQEVZLJOBEHR-WEMUOSSPSA-N 492.988 5.480 30 40 JKEB CCCCCCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 102561883 YLBKEULAFJHTJQ-UHFFFAOYSA-N 458.857 7.685 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccs2)cc1C 102719384 WFQIYFRITDRXHF-MRJHHRETSA-N 476.579 5.610 30 40 JKEB CC(C)=CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)C=C(O)[C@@]3(CC=C(C)C)C/C=C(/C)CO 104240419 SGUDGTARBCYZOQ-XOVQLLNHSA-N 476.613 6.629 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cc2cccc(OC)c2o1 107747927 MNLGOQRCALKNTE-UHFFFAOYSA-N 470.554 5.770 30 40 JKEB O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1O 109502538 GOPJHWWNSBNMAN-LSHDLFTRSA-N 454.236 5.327 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)SC1=Nc1ccccc1 260569469 QHLQCPWXLFRSFE-XLMOQGBUSA-N 461.675 7.201 30 40 JKEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408536849 STVAFMWJNXLGGC-QPBMDUBVSA-N 479.418 5.722 30 40 JKEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408545262 XDHJHAPSNNNCAQ-RDRPBHBLSA-N 487.556 5.868 30 40 JKEB O=C(/C=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)c1ccccc1 408733253 WRJWHUHEFNMQNA-LTGZKZEYSA-N 470.528 7.616 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)S2)cc1 408813381 PKCGCBZGYWHWRM-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S1 408881092 LWFIYXXXMXHODN-GRSHGNNSSA-N 479.772 6.807 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(OCC)c2)S/C1=N\c1ccccc1 408913247 SHEPELKQCGBKCO-DUSMRRGCSA-N 490.600 6.817 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)ccc2OCc2ccc(F)cc2)c([N+](=O)[O-])c1 408936425 GGOLUOAQUXYMPP-KSEXSDGBSA-N 489.257 5.430 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)S2)cc1 408953476 PVKPADCGYBIKPV-UDWIEESQSA-N 469.906 5.799 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)c(Cl)c3)S2)cc1 408965360 KQFBSPPYWNTDFH-LPYMAVHISA-N 478.957 5.817 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cccc(C(F)(F)F)c4)c3C)S2)c(C)c1 408997239 MEZTZQBIJQZHKK-WSDLNYQXSA-N 469.532 6.621 30 40 JKEB Cc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc2n1Cc1ccc(C#N)cc1 409042662 CAFWBUPUZBTPRM-KNBZMSCYSA-N 456.365 5.584 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1Cl 409061603 YFYWBKNWKVYCGX-UUYOSTAYSA-N 481.360 6.685 30 40 JKEB CCOc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1OC 409078095 GVNSSLKIBWRHIH-YNMSSLRUSA-N 490.669 7.309 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OCC)c1OCc1ccccc1 409103479 HEXPLZCQCRTYGL-FJEPWZHXSA-N 455.480 6.253 30 40 JKEB Cc1c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c2ccccc2n1Cc1ccccc1F 409174452 UFXBMAQBXYOWSW-VULFUBBASA-N 481.552 6.245 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC(C)(C)C 409281616 NNPAPUGHRRXBIF-UHFFFAOYSA-N 495.579 6.516 30 40 JKEB COc1ccc(-n2cccc2C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409285015 SMHPWMBTFDWHGN-UHFFFAOYSA-N 494.938 6.145 30 40 JKEB 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30 40 JKEB CC(C)NC(=O)O/N=C1\CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)NC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 118929960 YXEKBLFIQYTWRW-SVIMHSTKSA-N 473.658 5.943 30 40 JKEB N#Cc1c(N)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1ccsc1 215736918 YSQQBYBCNLHYNM-UHFFFAOYSA-N 475.477 5.212 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(C#CC(C)(C)C)=CC[C@]4(C)[C@@H]3CC[C@]12C 245240957 VMWUKKYHGOSZRT-KVXBDEDVSA-N 450.795 9.694 30 40 JKEB Cc1ccccc1C(=O)O/N=C1\c2ccccc2/C(=N/OC(=O)c2ccccc2C)[C@H]1c1ccccc1 253578792 YUFSGCVNGJKMHS-MSZUZGNFSA-N 488.543 6.223 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O 257440288 HWKUGNALHCOUQE-PZUXTKEOSA-N 456.711 6.917 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260565217 HHFBLJVZUDCDJY-LHSHKPFWSA-N 468.066 7.076 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1OC 408527913 DDKUGQJPRAAMLE-XRKKSIEBSA-N 485.392 6.819 30 40 JKEB 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CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 408895897 IYABRMNPHWIQHX-UHFFFAOYSA-N 488.422 5.680 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 408974354 FGWDWQWDBBWKJD-AFUMVMLFSA-N 473.514 6.356 30 40 JKEB O=C1/C(=C/c2cccn2-c2ccc(O)cc2)SC(=Nc2ccccc2)N1CCc1ccccc1 409018003 OWJMDEJWIYAAOZ-VTJSNHOUSA-N 465.578 6.030 30 40 JKEB CC(C)CN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)SC1=S 409049981 RUKNPKNWSDWSCG-OCKHKDLRSA-N 477.438 6.301 30 40 JKEB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1C#N 409084692 XCLWFBVSIGOYGR-HAHDFKILSA-N 475.614 5.268 30 40 JKEB COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Cl)cc1 409134098 VSXYLNIKKGEMNU-UHFFFAOYSA-N 499.910 5.420 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O 409172858 MBEHAYXXCUWFJG-YDZHTSKRSA-N 470.506 5.072 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(O)c(I)c3)c2C#N)C1 409200601 ITUAYWLNZJPDFK-HJQVIKLGSA-N 464.372 5.832 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 409200619 IQKLEKOBUXTIIV-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB CCOc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)cc1 409209691 HUZZLRJAJWXFGY-MFKUBSTISA-N 453.336 5.616 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1ccc(C)cc1 409214731 YJBUGEMDXIMWKV-AFUMVMLFSA-N 471.338 6.246 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N/c1ccc(F)cc1 409232183 OMRPTYVMTVBDJU-BUFWBFRFSA-N 466.965 6.682 30 40 JKEB COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl 409284009 SQZAWNQZUXLHGF-UHFFFAOYSA-N 498.753 6.661 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)c(F)c2)cc1C(C)C 409305019 MMWCEMSQAKTUPT-UHFFFAOYSA-N 498.602 6.125 30 40 JKEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1cccc(C)c1 409336340 NOTRBBIZZBZQOU-FTHAZTDQSA-N 450.585 5.847 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1 409347488 MKBFBVJVFCEGLY-XDHOZWIPSA-N 490.444 5.644 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=Nc4ccccc4C)NC3=O)c2)cc1C 409370761 UDTFFKKFSNGLBE-IWIPYMOSSA-N 471.582 5.521 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1OC 409380110 IETILTBENGYQKI-KSXCTLEASA-N 470.978 7.336 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccc(Cl)c2)nc1C 702947 VNIFXQBYMUZGOS-FQEVSTJZSA-N 492.940 5.837 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccccn2)cc1 1451926 NOCVSCKGJPSFDS-QHCPKHFHSA-N 485.565 5.490 30 40 JKEB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)cc1 2086408 FASPQJNAIZRURU-UHFFFAOYSA-N 481.621 7.145 30 40 JKEB COc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 2341043 GCZQEDYGYFHWIG-ZMFRSBBQSA-N 485.396 6.010 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 3274243 GASMBIDGDFRKMX-UHFFFAOYSA-N 496.434 5.815 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(C)c2)cc1OC 6442950 MJZRDBHSMXKXPL-DFHRPNOPSA-N 489.612 5.573 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1Cl 8445786 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CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(C)cc1 138908842 RQGWSYVCEIHXCS-UHFFFAOYSA-N 466.622 6.650 30 40 JKEB CCN(c1ccc2sc(C(=O)Nc3ccc(CC#N)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1 226091332 KJAYTKCUUSTEAS-UHFFFAOYSA-N 489.622 5.743 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@H]3C)SC1=Nc1ccccc1 260567776 MQYGAMFNZBGHFL-SZDZZQCSSA-N 477.674 6.358 30 40 JKEB COc1c(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br 408530740 NFZAHNPSSXFIBZ-ZROIWOOFSA-N 468.170 5.112 30 40 JKEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1 408560789 PBTYBBVUXYYBRR-UHFFFAOYSA-N 487.670 6.279 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(C)cc1C 408659359 JJFTUHNPRIAUBP-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(O)c(I)c1 408904200 GIUDHGFXKVPEOZ-NSIKDUERSA-N 491.137 5.195 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1OCC 408938293 PZDUAKMTRKMKFS-GCEYBUITSA-N 450.582 7.227 30 40 JKEB CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4c(C)cccc4CC)c3C)C(=O)N2C)cc1 408959612 BXUCZDLRPVYWQG-KSVGNYRWSA-N 473.642 6.597 30 40 JKEB COc1cccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1OCC(=O)Nc1ccc(C)cc1 408961765 DVOOTPSTADIPCS-HZHRSRAPSA-N 487.581 5.221 30 40 JKEB Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccccc1Cl 408966673 PTMMXRARYZVHKO-YBFXNURJSA-N 476.816 6.946 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc4ncccc4c3)N(C)C2=O)c1C 408966947 OEGCGBDUKOBMGW-ZHWKOZAQSA-N 466.610 6.439 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OCC 409057803 WMJROECPDFZXAR-HNEFAFEWSA-N 468.575 5.586 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(Cl)cc3Cl)c2C(=O)NCc2ccco2)C1 409078662 JELSXHKBTBQMBB-CQNMTIKWSA-N 489.468 7.480 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc(OCC#N)c3)c2C(=O)Nc2ccccc2)C1 409084038 XCRGZIFVNCFFPR-YNMSSLRUSA-N 471.626 6.804 30 40 JKEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1cccc(F)c1 409087491 UJNYDESQJOSPIE-ODLFYWEKSA-N 482.305 5.520 30 40 JKEB CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 409087958 DEBFBYHOWTVYCD-UHFFFAOYSA-N 450.619 7.046 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(F)cc1 409100797 VEPSIKPOBWQUJR-ORBVJSQLSA-N 453.823 5.927 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2c[nH]c3c(CC)cccc23)C1=O 409149039 WETHRLWIKDYAPE-STZFKDTASA-N 462.571 5.673 30 40 JKEB COc1cc(/C=N/Nc2ccccc2)cc(Br)c1OCc1ccc(Br)cc1 409261913 FWUXAOSZFITVQH-ZMOGYAJESA-N 490.195 6.245 30 40 JKEB CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409299560 UEINCVQPZBBCAS-UHFFFAOYSA-N 452.514 5.157 30 40 JKEB COc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409305973 OREUUMZVEJILSK-UHFFFAOYSA-N 466.463 5.039 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C 409323111 NGIMRLNGRBRMEW-CQSZACIVSA-N 487.354 5.250 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409362837 TUDJMNSGZIZHDF-UHFFFAOYSA-N 477.030 5.729 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(OC)c1OC 409374748 YJMBOUIJUMMHDA-BKUYFWCQSA-N 480.586 5.033 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2OC)cc1OC 648008 MWPLONPJNKCEJD-PPHZAIPVSA-N 491.584 5.026 30 40 JKEB Cc1ccccc1[C@H]1C(/C=N/CCc2c[nH]c3ccccc23)=C(c2ccccc2)Oc2ccccc21 2299525 AAPNGUKUNQHYMO-IWBJQXMWSA-N 468.600 7.725 30 40 JKEB N#Cc1c(NC(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCCC2 2360937 XQODRNHHHCDMJQ-UHFFFAOYSA-N 489.485 5.870 30 40 JKEB O=C(/C=C/Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)cc1 2389195 DUHFCJAJKDAXIW-AATRIKPKSA-N 455.217 6.975 30 40 JKEB CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(Br)cc2)cc1 3351992 JJLQRCLQKHVWTD-UHFFFAOYSA-N 491.414 6.259 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3C)N(c3ccc(O)cc3)C1=O)S2 4109284 VHFVRKAXYYCZCH-SCMILFJUSA-N 489.622 6.196 30 40 JKEB N#C[C@@H](c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccc([C@H](C#N)c2ccccc2)cc1 5028402 CLXSETZJRYVHQA-NOCHOARKSA-N 474.607 7.984 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2c(C#N)c3nc4ccccc4nc3n2[C@@H](C)c2ccccc2)cc1 6101676 RTTVWSABKDOCDY-SFHVURJKSA-N 467.554 5.175 30 40 JKEB COc1c(/C=C/C(=O)c2ccccc2)c(CCN(C)C(=O)Nc2ccccc2)cc2c1OCO2 6287727 WMDZCSYCSDPRQD-BUHFOSPRSA-N 458.514 5.026 30 40 JKEB biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8695135 QZKWUKUVRQKCFL-NDEPHWFRSA-N 492.619 6.595 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)S/C1=N\c1ccccc1 8722197 ZVQDSMZPQCHCJV-PXFLKNCJSA-N 471.003 6.335 30 40 JKEB Fc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)cc1 8782030 HKOIZFBHWVZPPJ-XDHLYUAUSA-N 466.742 7.650 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccc(Cl)cc4)c3C)C2=O)c2ccccc21 8991104 ZLOPOOZXLHMAAN-ZVHZXABRSA-N 493.968 6.007 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 9008759 NSEDBIDMSPMXCC-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(C)C)cc1 9123758 CTGZMSCIJNBIOC-CJJGVWJISA-N 478.633 5.361 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9373695 ZRXXWNYIYFXEEE-CRICUBBOSA-N 496.588 6.019 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1cccc(C)c1 9427233 UTAXXMALJZKPBM-OAQYLSRUSA-N 466.994 5.550 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Br)cc2)C3=O)cc1 9530644 DZOMSGCZGVDJCL-MTJSOVHGSA-N 471.328 5.141 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 9541807 DPNGNOZCPKWKHB-RCDICMHDSA-N 475.570 5.076 30 40 JKEB Cc1ccccc1N/C(S)=C(\C(=O)c1cc(C)n(Cc2ccccc2Cl)c1C)[n+]1ccccc1 9562979 FBSWZIFPUZQPFW-UHFFFAOYSA-O 489.064 6.453 30 40 JKEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1 11444439 ZAJPJUPWNXCENH-UHFFFAOYSA-N 469.900 5.163 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 12193705 HWUMUCIXRWOMIE-AOYPEHQESA-N 491.385 6.265 30 40 JKEB C/C(=C\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccc2ccccc2c1 12362123 SFRLGPXRPBIXCS-IBUXMESJSA-N 494.414 5.580 30 40 JKEB O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccco2)n1/N=C/c1ccccc1C(F)(F)F 12566320 BYWXIMRRTUEPMN-SGXUSYFGSA-N 458.421 5.851 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)cc1 12641697 QWAMNCVAANZPLI-OAQYLSRUSA-N 453.947 5.231 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccc(F)cc1)[C@@H]2c1ccc(F)cc1 12652088 YHTMGTMIUGVBGD-MUUNZHRXSA-N 487.550 6.220 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)Oc1ccccc1 13850484 QRYIWFMYGLVBKY-OAHLLOKOSA-N 473.396 5.097 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1C 14081899 IRFBKNQAVXHPFT-UHFFFAOYSA-N 466.916 5.843 30 40 JKEB COCc1cc(C)nc(N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1C#N 16267784 AKIZYOTYRGVRNT-KKMKTNMSSA-N 455.345 5.740 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18196964 VBXUEUJHBAUCQS-MYYSRTQBSA-N 451.975 6.377 30 40 JKEB CC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc2ccccc12 20573062 CHZHKHHEKQONBA-QHCPKHFHSA-N 483.597 5.037 30 40 JKEB O=C(O/C(=C(/C(=O)c1ccccc1)c1nc2ccccc2s1)c1ccccc1)c1ccccc1 23230297 HLMBALKKCNUCKR-RFBIWTDZSA-N 461.542 6.905 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 33932450 XLLACHCNVFOXIT-WTVARKITSA-N 491.584 5.113 30 40 JKEB COC(=O)c1ccc(/C=C2/CC(c3ccccc3)C/C(=C/c3ccc(C(=O)OC)cc3)C2=O)cc1 34799479 XRJOAKQUPDIQEN-OTMNIUQESA-N 466.533 5.874 30 40 JKEB CCCCCCCCCCCCCCCCCC(CC)(CC)NC(=O)CN1CCOCC1 59102375 WVITYAZSQUQMBO-UHFFFAOYSA-N 452.768 7.255 30 40 JKEB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12 95101278 WKAHHMUEQJLOLF-BCHBDCPOSA-N 487.976 5.499 30 40 JKEB O=C(/C=C/Nc1ccc(OC(F)(F)F)cc1)c1cccc(OCc2c(F)cccc2Cl)c1 100418380 TWTBIYFHPGESOD-VAWYXSNFSA-N 465.830 6.765 30 40 JKEB Fc1c(F)c(F)c(C(F)(F)[C@](F)(Br)C(F)(F)Br)c(F)c1F 100473195 WUIPOYULXDZVKV-MRVPVSSYSA-N 457.887 5.522 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102518571 QPWFRDYDGMFWPM-NHFXJNLRSA-N 464.474 5.053 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 102700645 KNJHTAUEFIECJX-AYWGPLOBSA-N 488.996 6.447 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)c1 102712872 QSBPPKBTYDYCME-NPJIAGGLSA-N 498.604 6.363 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Br)cc2)cc1 102874113 XUVPYXOBVVRCTI-HOGKFDNTSA-N 494.341 5.093 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 102928869 LNXDXRGLCXNRGP-AYWGPLOBSA-N 469.025 5.401 30 40 JKEB CCOC(=O)CN1C(=S)N(c2ccc(C)cc2)C(=N/c2ccc(C)cc2)/C1=N\c1ccc(C)cc1 104234493 DGILOWCYHHMIJH-YLTBFOCOSA-N 484.625 6.042 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 214057351 XUGSDUFYUFOYDC-MFKUBSTISA-N 470.550 5.772 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O 408722031 CEWFUWHUAFERGL-DHRITJCHSA-N 465.918 6.504 30 40 JKEB CCOc1ccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 408722575 LAQWECNVQCJZGT-CVKSISIWSA-N 463.946 7.188 30 40 JKEB Cc1cc(/C=N/Cc2ccc(C(=O)O)cc2)c(C)n1-c1ccc(I)cc1 408787411 ZUCPHTUGCXMJAW-YDZHTSKRSA-N 458.299 5.016 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(OC)c1O 408859256 RNSMWOKVTKNFHK-CJZYMLCASA-N 462.615 6.312 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OC(C)C 408862892 JDWWVKBQKOUCCX-JIKUBUQFSA-N 464.631 6.665 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1cc(C)ccc1C 408911712 OAORHJXZDMQPBJ-DDOPLPCHSA-N 481.415 6.950 30 40 JKEB COC(=O)c1cc(/N=C/c2cc(Br)c(Sc3ccc(C)cc3)o2)ccc1Cl 408914018 XAFLXKHHPRHIGP-FOKLQQMPSA-N 464.768 6.692 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccc(C)cc1 408915110 WZDOVFTXFHKGOF-FWNAHKATSA-N 485.436 7.964 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S/C1=N/c1ccc(N2CCCCC2)cc1 408929237 SBZPCQAANBRFPD-OHUCKCTGSA-N 469.994 5.683 30 40 JKEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(Cl)cc2)cc1 409076214 ZSHXJVKGWOIMFH-FOKLQQMPSA-N 485.732 6.073 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCc1ccc(C)cc1 409199765 DITJAADHOVSQKV-JFLMPSFJSA-N 499.392 6.945 30 40 JKEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1Cl 409214656 ZGHGAXVHLSWREH-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)N1C(C)C 409218679 XGMDHYYOIIOIEQ-HZHQRTMQSA-N 491.426 6.256 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OC 409352902 ZIMYPXLVQNFHSM-VCHYOVAHSA-N 466.411 6.145 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 409358336 DVOITLVVCHPHRT-UHFFFAOYSA-N 479.458 5.935 30 40 JKEB C[C@@H](Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409404513 PPPFHGGKJONKQQ-CQSZACIVSA-N 482.323 5.104 30 40 JKEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(Cl)c(Cl)c2)cc1 409408440 CQUKGDCVPRFVPZ-UHFFFAOYSA-N 488.396 5.202 30 40 JKEB N#Cc1ccccc1Sc1ccc(N2C(=O)N[C@H](c3cccc(C(F)(F)F)c3)C2=O)cc1 1615056536 ZVXRFGATNLQAQN-HXUWFJFHSA-N 453.445 5.526 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 648516 WNWYRMLAWOBHBG-BJFGDUBASA-N 493.575 5.546 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1 1467876 TYVWSHUAUOYNKL-DXPJPUQTSA-N 476.960 6.042 30 40 JKEB O=C1C=Cc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c3cccc1c23 1920461 LRSGSTPDUBCFSA-UHFFFAOYSA-N 463.103 6.464 30 40 JKEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1c(Cl)cccc1Cl 2077035 VEAYRXUSFIDUFF-DHRITJCHSA-N 479.385 5.202 30 40 JKEB Cc1cccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)c1C 2234698 HJHCBYFJLGIWKU-XMMPIXPASA-N 480.568 5.488 30 40 JKEB N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Br)cc1 2275570 MHEIZOJMNJBCES-UHFFFAOYSA-N 490.382 6.374 30 40 JKEB C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(-c2ccc(Cl)cc2)cs1 3428220 PJDSFFRDMDVPCF-UHFFFAOYSA-N 488.034 5.081 30 40 JKEB COc1cccc(/C=N/c2sc3c(c2C#N)CCCC3)c1OCc1ccc(Cl)cc1Cl 3664052 YJIKANAEEZREMN-XODNFHPESA-N 471.409 7.144 30 40 JKEB O=C1/C(=C\c2ccccc2OCc2ccccc2)S/C(=N/c2ccccc2)N1C1CCCCC1 3770589 MQZOJGBJUKWWFC-DVBZBPMPSA-N 468.622 7.202 30 40 JKEB CCn1c2ccccc2c2cc([C@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)ccc21 4081182 WJDBTOWBMQOPBL-SSEXGKCCSA-N 463.625 7.653 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 5919137 VKJSTUYDRBXHQD-SSOJOUAXSA-N 473.525 5.170 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(CC)C2=O)cc(I)c1O 8451998 PJQSCFLLRCZOPU-LBCNESNHSA-N 494.354 5.019 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2scc(-c3ccco3)c2c1=O 8622175 YZVYKCMYTJOJLJ-HNNXBMFYSA-N 480.615 5.089 30 40 JKEB COc1ccc(/C=N/c2ccccc2Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 8809650 KFPLJRVNPWICMI-BRJLIKDPSA-N 460.368 6.025 30 40 JKEB Cc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 8869688 ZATCPSIVKBURDZ-SBGXGKRISA-N 461.562 5.337 30 40 JKEB Cn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c2ccccc21 8991602 XNUACLHZBFIESW-FSJBWODESA-N 474.310 5.776 30 40 JKEB Clc1ccc(Cn2cc(/C=N/NCc3c(Cl)cccc3Cl)c3ccccc32)c(Cl)c1 9196047 DRPIRLAKIUBSJR-IPBVOBEMSA-N 477.222 7.427 30 40 JKEB O=C1/C(=C/c2c(F)cccc2Cl)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 9209868 RWUBXNYYHHIQFJ-ONUIUJJFSA-N 485.898 7.432 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1 9280207 VODNJXDOZWAOTD-HSZRJFAPSA-N 460.917 5.078 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 9358407 USPKPWHNXGSUBC-SSOJOUAXSA-N 496.588 6.019 30 40 JKEB CCC[C@@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1 9462093 BKJQDSATKUPWJM-IBHPWDLASA-N 455.598 5.679 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 9464292 SYPVKVNDRVIGLF-HXUWFJFHSA-N 455.297 5.180 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)cc1C 9477310 AFIKKWCIRVGYIW-OAQYLSRUSA-N 460.511 5.298 30 40 JKEB COc1cccc(C(=O)NC(C2=C(NCC(C)C)CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)c1 12401464 HQILENBQRYKESQ-UHFFFAOYSA-N 494.476 5.177 30 40 JKEB O=C1[C@H](Cc2cc(Cl)ccc2Cl)S/C(=N\N=C\c2ccccc2O)N1Cc1ccco1 12538094 JYGCNCZIOGAVQM-JWUHMJKCSA-N 474.369 5.369 30 40 JKEB C=CCNC(=S)c1c(-c2ccccc2)c2c3n(c(CNc4ccc(F)cc4)nn13)CCCC2 12559512 HYYXZCLAQNNVRT-UHFFFAOYSA-N 459.594 5.341 30 40 JKEB C[C@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CCCC5)c(N)c3c(C(F)(F)F)c2C1 12857710 QBFHWZUOCKTSTO-JTQLQIEISA-N 490.576 6.086 30 40 JKEB C[C@@H](OC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)C(=O)c1ccc2c(c1)CCC2 13039119 WHUUUIVTZIRWIA-GOSISDBHSA-N 484.577 5.206 30 40 JKEB Cc1c(Cl)cccc1/N=C1/C(=O)N(CN2CCC(Cc3ccccc3)CC2)c2ccccc21 15222959 VHOMIEVAJFFHFG-KDJFERLWSA-N 458.005 6.028 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3Cl)c2c1 15920332 FDQDNRFJICSDDT-HSZRJFAPSA-N 476.916 5.244 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1 16733666 CJCBRJUTIVAFFO-XMMPIXPASA-N 455.466 5.752 30 40 JKEB C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nn(CC(=O)N(c2ccccc2)C(C)C)c1=S 16769634 QXXMQQZREATLPC-UHFFFAOYSA-N 490.460 5.961 30 40 JKEB COc1ccc(O)c(/C=N/c2cc(Cl)c(Cl)cc2NS(=O)(=O)c2ccccc2)c1 17722461 LSMCMEZYLSESIW-FSJBWODESA-N 451.331 5.259 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(F)cc2)OCO4)cc1OC 18199948 WPUNDINSMVEYBN-SOKVYYICSA-N 473.500 5.530 30 40 JKEB C=CCn1c(-c2ccccc2)c(NC(=O)/C=C/c2ccccc2)s/c1=N\c1cccc(Cl)c1 27015409 CWLOLYUEANUXJP-GHIXEXBRSA-N 472.013 6.940 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3/S/C(=N/c4ccc(C)cc4C)NC3=O)cc2[N+](=O)[O-])cc1 32124751 RUAPAMUZJOTRMP-OEAKJJBVSA-N 475.595 6.563 30 40 JKEB CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC 33546399 VIIJHXMVPBGWND-UHFFFAOYSA-N 479.661 6.580 30 40 JKEB CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1C#N 33787338 SMTAHTARWFPRAC-UHFFFAOYSA-N 471.626 5.029 30 40 JKEB CC(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1 35671603 KYADFQQWKXESDB-VWLOTQADSA-N 479.024 6.541 30 40 JKEB O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1c(F)c(F)c(F)c(F)c1F 100367520 JKHRYRSKESKJMY-UHFFFAOYSA-N 494.244 6.138 30 40 JKEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2C1=O 100822438 PPAMCQGQLWAKKJ-FAJYDZGRSA-N 474.582 5.363 30 40 JKEB CCCCCCCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1 101727548 IEHBHNPOMYNZAJ-FQEVSTJZSA-N 473.581 5.060 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)c1 102710091 YBTBZMJEPQOCMD-HOGKFDNTSA-N 456.523 5.240 30 40 JKEB O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Br)cc1 102798308 YZEOSGIHXZNYSP-IBOXJLQUSA-N 475.751 5.185 30 40 JKEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 102927690 CDQWSMFJDQMGHD-YREDKMEYSA-N 497.591 5.463 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(-c3ccccc3)s1)C2=O 225597297 VGZYSFLMWKRVEA-JCBIQIQQSA-N 458.667 7.301 30 40 JKEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2Br)c(Br)c1 226341320 NQTFBLDHEUXZLL-BQYQJAHWSA-N 484.571 5.634 30 40 JKEB C[C@H]1CCc2c(sc(N=Cc3cc(Br)cc(Br)c3O)c2C#N)C1 245228672 BVDSWUURBXTKSL-VIFPVBQESA-N 454.187 5.726 30 40 JKEB CCCCCCCCCOc1ccc(N=[N+]([O-])c2ccc(OCCCCCCCCC)cc2)cc1 256134441 KJMHEFPNHRGGGG-UHFFFAOYSA-N 482.709 9.871 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 408576096 RNPYBHBLKVBDBX-UHFFFAOYSA-N 496.346 5.872 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1c(C)n(Cc2ccc(F)cc2)c2ccccc12 408789769 LDKYFFYSZHIMGX-MHZLTWQESA-N 492.550 5.879 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1OC 408863904 QYRXITJXGGWPHE-SXGWCWSVSA-N 467.772 5.320 30 40 JKEB CC(C)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br 408893038 BIYAHJJCUDWTFA-UHFFFAOYSA-N 486.450 6.210 30 40 JKEB Oc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1I 408904160 FRKVPUOFKFPTEP-AFUMVMLFSA-N 457.355 6.215 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)cc(Br)c1O 408906369 ITCMVQLJNHUWLU-PUCVJYRNSA-N 475.408 5.794 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1[N+](=O)[O-] 408908514 AEFDCHIYUAHOMS-FUQOYWQNSA-N 481.533 6.972 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)S/C1=N\c1ccccc1 408932214 BOVLIBQMWONAQK-IVTNFPRSSA-N 461.381 5.098 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 408937148 IIQRZPWCOGFJQO-KSEXSDGBSA-N 461.261 5.835 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1C 408963494 ZSZSGWYLYNXJCG-SRZZPIQSSA-N 466.494 5.042 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=C3/SC(=Nc4ccccc4)NC3=O)c2)cc1C 409007733 QOZHIXHYKHVKSC-HZHRSRAPSA-N 457.555 5.213 30 40 JKEB CCCOc1ccc2ccccc2c1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 409013053 JXJOWOWGIYAWBG-RUMWWMSVSA-N 496.676 8.352 30 40 JKEB CCCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cccc(C)c1C)CCCCCC2 409020142 ZNFSLJLAXIKDCB-NDZAJKAJSA-N 474.670 7.816 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccccc3)c(Cl)c1)C1=C(CCCC1=O)N2 409048178 QXRHHCADGHOZGL-UHFFFAOYSA-N 468.380 6.273 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 409056240 LGWRAIKUWCGNLF-UHFFFAOYSA-N 495.616 5.254 30 40 JKEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3cccc(F)c3)c2)C2=C1CCCC2=O 409074765 VKLUNARZFZHIHE-UHFFFAOYSA-N 489.543 5.293 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c2C#N)C1 409077866 AOWQUWGAIWEBCL-KXQRPDPNSA-N 494.664 7.115 30 40 JKEB CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409091550 VBMYSZDFIVXMBH-ZVBGSRNCSA-N 479.196 5.063 30 40 JKEB O=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409107326 RXTVHTFTONCSQF-BRJLIKDPSA-N 460.368 5.547 30 40 JKEB Fc1cccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 409188454 ZGOMISOVWZZBBM-WYMPLXKRSA-N 463.144 6.680 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)cc1C 409199423 DBFAQUNPFZQIHT-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB Cc1ccc(C)c(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)c1 409209765 HWMNKALMACVAFQ-FSJBWODESA-N 470.279 6.425 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(N2CCCC2)c(F)c1 409280602 JMIJUIZHDWYNBW-UHFFFAOYSA-N 480.465 5.704 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(C(C)C)c2C)cc1C(C)C 409293210 JPYYCHYVWWETPC-UHFFFAOYSA-N 470.617 6.385 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OC 409345784 JWUOSQSMQYTHPS-RCCKNPSSSA-N 455.601 5.627 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc(C(=O)O)c1 409405176 MXIWPQDRADQOCG-UHFFFAOYSA-N 462.509 5.051 30 40 JKEB C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 1534691074 QHAZXVICUVSENL-LXSAXRIPSA-N 486.693 5.211 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 878451 VHKOOPWPTKKKGJ-QHCPKHFHSA-N 485.411 6.245 30 40 JKEB Cc1ccc(OC(=O)c2ccccc2Br)c(/C=C2\Sc3ccccc3C2=O)c1 2282617 FXGMLCCIODXDKW-BKUYFWCQSA-N 451.341 6.306 30 40 JKEB COc1ccc(C2=C(/C=N/c3ccccc3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC 2290866 SLMZMQHFSQQHBK-VMCVTNGESA-N 461.561 7.350 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 2771962 VZGKBQQFJPWPDV-SIBVEZHUSA-N 496.003 5.672 30 40 JKEB O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1N2 4065593 RVROFCQPMGRUNH-ODCWNRFASA-N 469.799 7.626 30 40 JKEB Cc1cccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2CCc2ccccc2)c1 4089403 MNQIGKXYRJNHBX-CNPBBGJZSA-N 492.069 6.865 30 40 JKEB CCCCCCCCCCCC[C@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1 8214450 KLBJRPVUPJXXCM-JGCGQSQUSA-N 460.750 8.714 30 40 JKEB in-man CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 8837798 ZKMXTFLHQJSTGE-VWLOTQADSA-N 456.542 5.777 30 40 JKEB CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(OC)c2)c1 8846608 NJOUTNIHCXKJJB-MHZLTWQESA-N 485.580 6.437 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1 8896099 RWEJZPWAXXADQP-NRFANRHFSA-N 452.894 5.208 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccs1 9057638 IXPOBCVUTCJUTR-ACSYHNTCSA-N 488.628 7.368 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9173398 DDGZEDXMRBPVFN-QFIPXVFZSA-N 474.513 5.535 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=N/Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 9368594 NCAHLUQVAZAOLO-UHFFFAOYSA-N 478.737 5.481 30 40 JKEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 9428521 CSBNBFBBSSGDEX-IOYDYCAWSA-N 491.588 5.427 30 40 JKEB C=C(C)C[C@H](c1ccco1)N(C(=S)Nc1ccc(C(=O)OC)cc1)c1ccc(OC)cc1 12325057 IUBAMPKDHIRRGZ-JOCHJYFZSA-N 450.560 5.986 30 40 JKEB O=C(Nc1ccccc1Cl)[C@@H]1CC(=O)N(CCc2ccccc2F)/C(=N/c2ccc(F)cc2)S1 12375485 PJZYDUUNGJMRSD-DCBAJMHUSA-N 499.970 5.821 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)ccc1OC(C)C 12462882 DIDRNXZOSRYDPG-HZPABMAHSA-N 472.610 6.908 30 40 JKEB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1cccc(C#N)c1 13109623 WANKRWFXNPLJDX-UHFFFAOYSA-N 465.509 5.298 30 40 JKEB C[C@H](/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1)c1ccccc1 13131548 GPRSXRYARZDKGA-QFYYESIMSA-N 456.782 5.324 30 40 JKEB C=CCOc1ccc(CN(C)CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cc1 16044069 WPKDJKWMSZVPLU-UHFFFAOYSA-N 453.007 6.127 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(F)c2)cc1Cl 16733482 ROGFRBQCFPKSBS-NRFANRHFSA-N 455.869 5.249 30 40 JKEB C/C(=N\c1ccc(F)c(Cl)c1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 18137320 FZTMBKLMYLASBT-YCPBAFNGSA-N 454.836 5.727 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 20131918 ZWGYJUCWKVMVRP-JOCHJYFZSA-N 497.389 5.115 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 20234140 NXYCMHTXQQNWEP-HSZRJFAPSA-N 469.025 5.558 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 25694589 DOOCNXDBUMXAHV-IWBSIUBASA-N 468.556 7.728 30 40 JKEB CCn1c(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1cccs1 27444573 LBHHXBJHPGOGJU-HNNXBMFYSA-N 451.602 5.119 30 40 JKEB COc1ccc2c(c1)c(/C=C1\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C1=O)cn2C 28182511 JUZQQPVWOYWGMX-MRUKODCESA-N 480.347 6.689 30 40 JKEB COc1ccc(/C=C2\CC[C@@H](C)c3c2nc(N)c(C#N)c3-c2ccc(OC)c(OC)c2)cc1OC 31894678 IDUMFZXQINSGQR-PUMYGXPMSA-N 471.557 5.675 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(F)cc3)c2c1 35164889 MMQSDJIOGAFFGB-VWLOTQADSA-N 470.500 5.137 30 40 JKEB Oc1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1-c1nc2ccccc2s1 41091624 YKDQPWCVPKMABG-AUEPDCJTSA-N 459.752 6.541 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N=C(O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 59135512 NIRFLQFHDDMAMZ-XQNSMLJCSA-N 456.473 5.004 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1)c1ccc(F)cc1 100411775 PLIPVWOIRMQTJA-KBKYJPHKSA-N 475.397 7.468 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc(Br)c2)sc1C 101100242 YKUWMQXFESZLEK-GHNGSUTGSA-N 469.360 5.149 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(O)c3)N(c3ccc(O)cc3)C1=O)S2 102158743 PEGBLRUXDVIQCQ-QDJRPKQISA-N 477.567 5.285 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102488197 XCRZYVOYEBSMMR-MOBKVPTQSA-N 490.968 5.893 30 40 JKEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 102620890 OQFBKZSZBQCDTJ-SBXHHDGASA-N 476.529 5.043 30 40 JKEB COC(=O)c1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCN(C(C)C)C(C)C)C2=O)cc1 102924493 HEUGDCRMJSBITL-LQLRGMOSSA-N 465.619 5.196 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102930570 SMSNTRWAHWJIBI-AYWGPLOBSA-N 462.933 5.146 30 40 JKEB CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1ccccc1 104140664 XBKSZYXMIXCUOY-STYQFXNPSA-N 474.693 9.023 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(OC)cc1 104364878 QYUSWYUNGYPLBC-RMLRFSFXSA-N 461.760 7.755 30 40 JKEB CCCCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(C)C2=C1C(=O)CCC2 107734830 XSHVTDLCHVSCMW-UHFFFAOYSA-N 458.396 5.671 30 40 JKEB Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1 113830703 IXRNKHKFGHYMNQ-XQNSMLJCSA-N 464.974 5.998 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(C)(=O)=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C 119162101 RDNPJRPSJKHSGO-RABURBEISA-N 480.755 6.440 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OCC 408528090 CKEHDKLZDWBISY-BOPFTXTBSA-N 481.799 5.792 30 40 JKEB COc1cc(/C=N/c2cccc(C(=O)O)c2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408544906 YMOZTCDEKPMYTL-UXHLAJHPSA-N 486.568 5.658 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4c(F)cccc4Cl)cc3)c2C#N)C1 408601260 JKFZNTNNGSOSRS-IKKNOINJSA-N 481.036 7.893 30 40 JKEB COC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)c1C 408777071 UPEVHQFVLCDSCS-DHRITJCHSA-N 486.353 5.853 30 40 JKEB C#CCOc1cc(Br)c(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408783183 KYXZBQSOJYZPQH-VZIOXZNFSA-N 487.419 5.022 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O 408882576 RFBVHNWMVONYAH-IWIPYMOSSA-N 460.505 5.119 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2OC)cc1 408884846 YPENYQAEKORFNP-HMAPJEAMSA-N 494.956 5.468 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3c[nH]c4ccc(OCc5ccccc5)cc34)S2)cc1 408894845 JGXYODGREBAZOF-CFRMEGHHSA-N 455.539 5.647 30 40 JKEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1 408912619 RIEPBXUALJQPHI-UHFFFAOYSA-N 451.497 6.275 30 40 JKEB CC/N=C1/S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C(=O)N1CC 408931915 SAGSPACZGLTRKB-CMNMZUORSA-N 460.555 5.429 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(Br)o3)S2)c(C)c1 408950524 FZQMBFAGZCVQAM-QPEQYQDCSA-N 456.159 5.313 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCc1ccccc1C#N 409013308 MVAKBBRBIBGMBI-QIWJOQEQSA-N 462.571 5.709 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 409074963 VTXMXPYMGUCPFM-YSURURNPSA-N 451.697 5.975 30 40 JKEB CCOC(=O)c1sc(NS(=O)(=O)c2cccc3cccc(Cl)c23)c(C#N)c1-c1ccccc1 409116036 LFHDSKHHURCJGZ-UHFFFAOYSA-N 496.997 6.071 30 40 JKEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 409127496 MWGVEINPVAPWNM-HXUWFJFHSA-N 474.340 5.037 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)c2C#N)C1 409209847 GKRQPTFGZWGXFS-GRJIBALVSA-N 460.559 6.617 30 40 JKEB O=S(=O)(Oc1ccc(Cl)cc1/C=N/c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 409212824 QVQMHINFJSZKJU-OGLMXYFKSA-N 498.387 7.304 30 40 JKEB C=CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1 409279241 GKFPGDLDYZWYGB-UHFFFAOYSA-N 481.596 6.341 30 40 JKEB COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409281591 NAIPVIAAGJQZPK-UHFFFAOYSA-N 464.308 6.007 30 40 JKEB CC(C)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409290223 KOEMZGYFCRRJEM-UHFFFAOYSA-N 497.220 6.259 30 40 JKEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)C 409291669 BITSLPKZJCTKAD-UHFFFAOYSA-N 478.774 5.189 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 409326091 GPTYTNGUPFWKDF-UHFFFAOYSA-N 481.306 5.162 30 40 JKEB COc1ccccc1N1C(=O)/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)SC1=S 409343363 GKRZBKWLWSXJJA-YSMPRRRNSA-N 495.629 6.284 30 40 JKEB Cc1cccc(COc2ccc(Cl)cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409402169 GTBBOKQFPPBQPM-UHFFFAOYSA-N 479.967 6.487 30 40 JKEB N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1ccc(I)cc1 705943 FUUCPLGDCTXSNU-UHFFFAOYSA-N 477.352 5.017 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc(-c3ccccc3)cc2c1=O 710367 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CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(Cl)cc1 6074067 NZWBMIPQEFUQQW-RJGXRXQPSA-N 476.798 5.501 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2C)cc1OC 6444582 VSQCTXDQCRFSQZ-RBTNQOKQSA-N 489.612 5.573 30 40 JKEB CN(C)c1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc1 8383315 HNIDRQLQNUXGDL-CANSSVGJSA-N 471.648 7.381 30 40 JKEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])c1 8741897 JOWLWJGOBCBCAR-JOWZZTKRSA-N 460.515 5.068 30 40 JKEB CCOC(=O)C1CCN(CN2C(=O)/C(=N/c3ccc(Oc4ccccc4)cc3)c3ccccc32)CC1 8781118 KINJFZPPUVTMEK-KDJFERLWSA-N 483.568 5.179 30 40 JKEB Cc1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)cc1 8872892 TUTYLJJVMCCTFV-CVKSISIWSA-N 468.521 5.638 30 40 JKEB N#Cc1c(/C=C/c2ccc(Cl)c(Cl)c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 8873675 MCNZYEUXCSQLJJ-RMKNXTFCSA-N 497.337 7.038 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 8894442 DZRMXNVBJZATIV-XMMPIXPASA-N 484.577 5.959 30 40 JKEB CN(CCC#N)C(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F 9220664 FCDYOBIEPBXQTG-UHFFFAOYSA-N 479.915 5.071 30 40 JKEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC 9761138 XFFMPIPMVZKSCZ-NLDZOOGBSA-N 489.575 5.605 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)c2cccc3ccccc23)NCCc2c[nH]c3ccccc23)n1 9971314 OHFVOPSFWHZBID-UHFFFAOYSA-N 462.557 5.169 30 40 JKEB Clc1ccc(COc2ccccc2/C=N/c2c(-c3ccco3)nc3ccccn23)c(Cl)c1 12375299 DCEFEMYIKWORGF-RWPZCVJISA-N 462.336 7.231 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C 13571297 NTXJAPQXWBXOPQ-HXUWFJFHSA-N 490.581 5.319 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(CC)cc2)cc1Cl 16805662 OAUBBYYTFURIBT-XMMPIXPASA-N 486.008 5.695 30 40 JKEB O=S(=O)(c1cccc(-c2csc(N/N=C/c3c(F)cccc3Cl)n2)c1)N1CCCCC1 17251552 JRANQRQEVGLRGO-ZMOGYAJESA-N 479.002 5.223 30 40 JKEB COc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1 21722842 PUXWOMLDHPXIIE-XMMPIXPASA-N 466.584 5.126 30 40 JKEB Cc1cccc(C)c1/N=C1\N=C(SCC(N)=O)N(c2ccccc2Cl)C12CCCCC2 23467616 IUEHOOLRKAPVIL-QYQHSDTDSA-N 455.027 5.784 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1ccc(C(=O)O)cc1 28630571 WIRYKTUZYWQACV-YSMPRRRNSA-N 461.474 5.055 30 40 JKEB Oc1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 32115099 WBOXNGSRWGYACZ-IBBHUPRXSA-N 474.894 7.473 30 40 JKEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C\C=C(/C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 33916354 MURVJQSDIIPTEC-DKVHUUKJSA-N 479.661 6.721 30 40 JKEB CC(=O)/C(=N\Nc1ccccc1)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 33958126 HKCQOTLGAMHBLF-RTGHAWDRSA-N 488.638 5.679 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)c1ccccc1Br 59194484 YVMOIWLNBUVBMA-YDZHTSKRSA-N 452.333 5.724 30 40 JKEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102528221 BWRAWQVMGJSGAV-YDJIHCHBSA-N 496.541 5.140 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102876038 BZEVNNFCKFMRSS-JVJOXMINSA-N 499.563 5.039 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 102926246 NCCKBFHOWRJNBX-NPJIAGGLSA-N 482.492 5.410 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccc4ccccc4c3)N(c3ccccc3)C1=O)S2 103752124 ZGRGHEQUVBNRFI-RKOBSWPNSA-N 495.629 7.027 30 40 JKEB O=[N+]([O-])c1ccc(O)c(/C=N\c2cc(Cl)c(Cl)cc2NS(=O)(=O)c2ccccc2)c1 104116010 POSRHXIHGXFFEK-JJFYIABZSA-N 466.302 5.159 30 40 JKEB Cc1ccc(O)c(/C(=N\CCCC/N=C(/c2ccccc2)c2cc(C)ccc2O)c2ccccc2)c1 104234060 JDNTVZJTGRMDDX-WANSBIPISA-N 476.620 6.870 30 40 JKEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 408560841 PPGHKBSCKAIEHH-UHFFFAOYSA-N 469.680 6.140 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c1C 408738770 OCRDLNRMICSXQQ-QRVIBDJDSA-N 450.007 6.564 30 40 JKEB CC(C)(C)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 408742413 WKZBSEDIBLNCCK-JGRMKTMXSA-N 454.617 8.859 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)cc1 408759618 IAXBQCBNEBABEN-HAHDFKILSA-N 459.527 5.628 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c2ccccc12 408767418 XJCKHIUGPLCMGC-NDENLUEZSA-N 467.388 6.119 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1 408861820 AYQJIOGNZJLKOY-RDSBFDECSA-N 486.593 6.828 30 40 JKEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1cccc2ccccc12 408887387 QNHPXQJVOWILAL-CVKSISIWSA-N 472.457 5.690 30 40 JKEB CC(C)Oc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 408892917 ALUXCJQCFGTBCC-UHFFFAOYSA-N 497.679 7.360 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1OC 408896913 LSEMBMFYOYMUGV-UHFFFAOYSA-N 492.015 6.361 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1cc(C)ccc1C 408906315 IHQVBLBZVNLACN-HYXNHMAPSA-N 467.594 6.378 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCc1ccc(F)cc1 408907000 FWYONPOPJSNNFQ-KBYIAWMASA-N 476.573 6.426 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccccc1 408908255 QTGJJFPLYFERFN-XJBRANNNSA-N 453.567 6.151 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(C(=O)O)cc3)sc3c2CCCCCC3)cc1C 409020146 ZOPCWCDLVVWBPC-LQKURTRISA-N 460.599 6.725 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1)c1ccc(Cl)cc1 409025975 CJBHDRCALJNJJQ-DHRITJCHSA-N 478.917 6.037 30 40 JKEB CCOC(=O)c1ccc(COc2cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2)cc1 409030301 CYLMPKMVLSLNON-IPBVOBEMSA-N 466.353 5.156 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(OCc2ccccc2C#N)cc1 409035704 TYEYURDSICQMHX-VCHYOVAHSA-N 483.396 5.639 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)ccc1OCC(C)C 409057850 WVNKOWFHUWQHCN-NAKRTNOJSA-N 468.575 5.442 30 40 JKEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O 409143378 BXDXDPUBZXVIDQ-LICLKQGHSA-N 482.161 5.414 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)o1 409153065 HGURPNCMZPWADH-RGVLZGJSSA-N 465.328 5.817 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)O)c2C)SC1=Nc1ccccc1 409208601 CZTMGMWOJVVZSR-MLSYBWHESA-N 459.571 5.806 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1ccccc1Cl 409215632 CQGQYSDDGFXCIF-JFLMPSFJSA-N 472.810 7.393 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409280721 KUAFXJUIMPZMRL-UHFFFAOYSA-N 466.925 5.453 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(N2CCCC2)o1 409291643 DHXDNRKZFSPPRR-UHFFFAOYSA-N 452.436 5.158 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC#N 409298723 XISOPDIPOPWKPR-UHFFFAOYSA-N 498.926 5.646 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccccc2F)cc1 409304744 MDNWLDQWODWDBZ-UHFFFAOYSA-N 455.533 6.045 30 40 JKEB C[C@@H](C1=C(c2c(N)ccc3ccccc23)CC(C)(C)CC1=O)c1ccc(-c2ccccc2Cl)o1 409331914 FENDDTRAYZRNRE-GOSISDBHSA-N 470.012 8.282 30 40 JKEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1 409363001 IEEMDQAOHOTBCM-UHFFFAOYSA-N 490.346 6.023 30 40 JKEB Cc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2)cc1 409384849 FMUFYVZGKSKXTO-LJQANCHMSA-N 490.698 6.575 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C 409403085 GWARUAQBJVFXHC-UHFFFAOYSA-N 493.523 5.270 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(F)cc2)cc1OC 678697 AZSBGRYVEAOPMI-BCHFMIIMSA-N 479.548 5.156 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1 1413484 VAJYWPOLVMLRQQ-DEOSSOPVSA-N 472.928 5.348 30 40 JKEB CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1I)Nc1ccc3ccccc3c12 1825967 FLHKOYGMKMZWIS-XMMPIXPASA-N 479.361 6.754 30 40 JKEB COC(=O)C1=NN(c2ccccc2Cl)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2371606 AHQGAPGALJAOIC-NRFANRHFSA-N 459.980 5.065 30 40 JKEB COc1cccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1OCc1ccccc1 2772366 XWSDXZWYVLRREQ-MUUNZHRXSA-N 490.559 5.922 30 40 JKEB C=CCn1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nnc1-c1occc1C 3327851 XELZCMKKDWJNLQ-DEOSSOPVSA-N 463.534 6.072 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccccc3)o2)CN(Cc2ccccc2)C/C1=C\c1ccc(-c2ccccc2)o1 6149967 GAPFJVGQZCPDFM-IABPKXMJSA-N 497.594 7.759 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 6246076 QWRRQFAEZPHBCE-UHFFFAOYSA-N 483.080 8.839 30 40 JKEB CC(C)c1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 8809427 BJNSGLFEBBKNOE-LHHJGKSTSA-N 475.393 6.781 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1 8820812 TXNUARFBIKXDAT-HAHDFKILSA-N 464.974 6.209 30 40 JKEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)c(OC)c1 8867489 UBFBORPGJNVHKU-JFLMPSFJSA-N 476.533 5.665 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8896729 ZQNTWPQWTOURHN-HSZRJFAPSA-N 460.530 5.462 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 8973625 FJOPRNYDCKBXMJ-JOCHJYFZSA-N 458.514 5.835 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3ccccc3Br)C3=C(CC(C)(C)CC3=O)N1CC2 9042283 NDPBAJPRJKOZSD-IBGZPJMESA-N 494.429 6.106 30 40 JKEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(=O)oc2cc3c(cc12)CCC3 9283455 NGTWIBCFRNWZAZ-UHFFFAOYSA-N 463.534 5.070 30 40 JKEB C[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)Nc1ccc(C#N)c(Cl)c1 12745734 GFJAOKFHZSVLIS-LLVKDONJSA-N 487.031 5.368 30 40 JKEB O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1 13126019 IFMBFHZZIVZGTG-UFFVCSGVSA-N 464.113 5.513 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(Br)cc1 14081396 BJXNUYNZIXPIAN-UHFFFAOYSA-N 473.396 5.023 30 40 JKEB CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1OC)CC[C@H](C(C)(C)C)C2 15945860 JPRPJHQCNPRUGF-YNMSSLRUSA-N 490.669 7.309 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccc(C)c(Cl)c1 18062748 JJAFMDRGIXDCEZ-IPQBESIJSA-N 478.401 5.457 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 19770288 CYEPKAHOMLCHJH-DWXRJYCRSA-N 462.977 5.582 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4Cl)n[nH]3)c2C#N)C1 19928159 VQIOAODPRQSRNG-ZDUSSCGKSA-N 486.066 5.940 30 40 JKEB CC(C)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3s2)cc1 59459188 UTOJENZPGDMLLP-VULFUBBASA-N 490.610 6.809 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1Cl 59462525 DHNAILOXDXUROY-DHRITJCHSA-N 495.330 6.020 30 40 JKEB CCOc1ccc(/N=C2/S[C@@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2Cc2ccco2)cc1 96400517 VMFPHKCYPXVXJY-KQEYZTLISA-N 477.586 5.456 30 40 JKEB CCCCCCCCCCCCCCCCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21 97952635 MSFWWPLKDWACSS-UHFFFAOYSA-N 486.748 9.611 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1 97967118 ZQSNOPDGVNVZHS-JWGURIENSA-N 487.463 7.080 30 40 JKEB CCCCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)cc3)no2)cc1 98045023 FGMVRNHAIVNTLC-UHFFFAOYSA-N 464.650 8.492 30 40 JKEB Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)c1 100105482 BZLZAUWPOGGDTK-QKGJBPELSA-N 455.889 5.257 30 40 JKEB CCCCCCCCCCCCOc1ccc(C(=O)O)cc1OCCCCCCCCCCCC 101004852 YRQIEFZAPDXNGR-UHFFFAOYSA-N 490.769 9.984 30 40 JKEB COc1ccc(/N=C2C(=N/c3ccc(OC)cc3)\N(c3ccc(OC)cc3)C(=S)N\2C)cc1 101554614 ZFHNLUYENHZKDV-LSBUKLHESA-N 460.559 5.210 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(C)cc3)sc2c1 102873390 WZHBUVXTXIVKAZ-ZHHPLPSFSA-N 488.540 5.769 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102925643 KSNNMKPGAHWPAR-NHFXJNLRSA-N 496.997 6.036 30 40 JKEB CCCCCCCCCCCC[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2 103005861 GBRRUDHNFZFDTI-OSYDKSERSA-N 462.742 7.700 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 104198607 WDXVCBLCYYMPHY-CZNAVJSXSA-N 487.552 5.254 30 40 JKEB 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 118914396 OFSXYUVKBZCXLL-PTHRTHQKSA-N 484.765 9.126 30 40 JKEB CCCCCCCCC1(CC)c2cc(Br)ccc2-c2ccc(Br)cc21 216646888 ZWXCLLONLLVYLN-UHFFFAOYSA-N 464.285 8.639 30 40 JKEB COc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408541436 GGUIROKPSGZHHI-MIXAMLLLSA-N 487.556 5.868 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)c3ccccc32)c1 408544863 VRKRKJWMIGMZPS-YSMPRRRNSA-N 495.604 5.985 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C(\Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)O 408631183 FSRMNLTWUGAQMO-HMAPJEAMSA-N 491.956 5.517 30 40 JKEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OC 408785122 XWZZLFJRJOXOCR-DUBROFONSA-N 459.409 5.348 30 40 JKEB C#CCOc1ccc2ccccc2c1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 408807404 CHMMFQKZMAJECM-HKBQPEDESA-N 457.573 7.315 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(C)c2)cc1 408843477 MZYNHFRCZQQENK-AREMUKBSSA-N 465.549 5.706 30 40 JKEB CCOC(=O)c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 408909113 CFMVWJAROOOKEB-BDOZFWBASA-N 456.567 6.289 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cccc(Br)c2)C(=O)N1C1CCCCC1 408912627 OFZSOGGOZPHKDQ-IPLYMLRXSA-N 469.448 6.948 30 40 JKEB Ic1ccc(COc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408932229 UZLPBYSQZXBORU-YZSQISJMSA-N 498.364 5.457 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)S2)cc1 408964843 SRZPMHWWVPGHKP-VGOFMYFVSA-N 468.170 5.117 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(F)c4)N(C)C3=O)c2C)c1 408967137 PZVOVZTYSRPRTB-LEIWJKCUSA-N 477.561 5.644 30 40 JKEB NC(=O)COc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 408971572 JCJFOICTHYHEMZ-LQKURTRISA-N 461.587 5.274 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(F)cc2F)o1 408974582 BOLTWXNRGOQWDT-UHFFFAOYSA-N 452.497 6.625 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 408983203 GDKDHCYZLJFOGD-UJBXUPAJSA-N 483.355 5.669 30 40 JKEB COc1ccc(OC)c(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)c1 409011342 GDUXFOJWZUIXJX-WFAMMYHVSA-N 467.772 5.354 30 40 JKEB Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)cc1Cl 409035139 IVUWHMDCDIPWIE-XFRWXITDSA-N 492.962 6.135 30 40 JKEB CCOc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@@H](C(C)(C)C)C2 409085738 CYPYQFNTTHXGCO-WCHZNGNQSA-N 499.076 7.225 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1 409087932 VBUCKAYGQVBLOQ-UWSVQNCHSA-N 495.486 7.665 30 40 JKEB N#Cc1c(/N=C/c2ccccc2OCc2ccccc2Cl)oc(-c2ccccc2)c1-c1ccccc1 409145612 OYROFWYBEXCGSV-QXUDOOCXSA-N 488.974 8.468 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1 409208527 CRNBITBOHSXEQJ-ZMOGYAJESA-N 459.181 6.850 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(F)c1 409302342 FNDNNEQIHYWIPW-UHFFFAOYSA-N 466.310 5.068 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3ccc(F)cc3)o2)cc1C(C)C 409304165 KJCRHNBHVBHUMP-UHFFFAOYSA-N 495.554 6.785 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2[N+](=O)[O-])cc1C(C)C 409306261 OSHXOTDPYKEFPJ-UHFFFAOYSA-N 456.502 5.294 30 40 JKEB CCCCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc21 409386827 GRJSINRDBQRDNF-RMLRFSFXSA-N 457.599 6.147 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OC(C)C 409404997 RYRUPPIUEPLQFJ-UHFFFAOYSA-N 492.373 5.504 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccccc1Cl 409406693 YFYHCRNAQWNKCR-UHFFFAOYSA-N 495.966 6.187 30 40 JKEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OC(C)C 409406747 YODQQGWGAFEULP-UHFFFAOYSA-N 467.569 5.860 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)CC)c(Cl)c1 1531297549 GBEKOPHCMMNOPN-XHCMJAMOSA-N 476.802 5.824 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 1531385545 MJXPDIPWSULHSN-RWPZCVJISA-N 460.320 6.513 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037875295 NZSANAUKPIQIHI-MLNLTJHKSA-N 487.434 6.745 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccccc2)nc1C 702925 NKVNTGIYHYBMGL-FQEVSTJZSA-N 458.495 5.183 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)o1 712717 COYNNYVAFQBWHN-GDLZYMKVSA-N 494.547 7.326 30 40 JKEB COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 728601 OWDCJOHRNPHDFL-SKCUWOTOSA-N 471.597 5.933 30 40 JKEB COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC 781233 WXPUMAVDFOCUSY-VOIUYBSRSA-N 497.613 5.087 30 40 JKEB C=CCn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC(C)(C)SC3 1246569 YQKLPCOSZMRDFZ-UHFFFAOYSA-N 458.630 5.233 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@]2(NC(=O)c1cccc(Cl)c1)C(F)(F)F 2233972 ZNIKTPBGDWGOKY-QHCPKHFHSA-N 482.930 5.189 30 40 JKEB Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 2240109 ALZVBPVSEQHBPK-UHFFFAOYSA-N 481.552 6.295 30 40 JKEB O=C1/C(=N\OCc2ccc(Cl)c(Cl)c2)c2ccccc2N1Cc1c(Cl)cccc1Cl 3063944 NEWLMSHLAAKCGB-MEFGMAGPSA-N 480.178 6.768 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 3098475 KREMLXQVHFVPGY-JOCHJYFZSA-N 452.348 5.160 30 40 JKEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 3337223 DBIAUPCODMTXDV-MWAVMZGNSA-N 491.620 7.358 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc(OC)c1OC 4035946 BYQHCZPNRMAELD-CRYYWNKWSA-N 472.541 5.398 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC3CCCCC3)c2C#N)cc1 6157091 TUGIZZFFMSWYBG-UHFFFAOYSA-N 457.599 5.837 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3cccc(C)c3C)c2C)C1=O 8438441 COLINHOOHHXWAG-XYGWBWBKSA-N 486.637 6.563 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1OC 8451007 ZPPUZZASJNKDNQ-UHFFFAOYSA-N 473.476 5.387 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 8722246 IRMMOGNLNWQYQN-HYARGMPZSA-N 478.367 5.851 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8816904 YROPFSSJLCQYHS-LJQANCHMSA-N 466.515 5.288 30 40 JKEB Brc1ccc(/C=N/c2ccc(C3c4ccccc4Sc4ccccc43)cc2)cc1 8854726 CNZISEOXJABBOQ-OGLMXYFKSA-N 456.408 7.845 30 40 JKEB C=CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)c(OC)c1 8871374 OOKZBUFVQVLRPK-QFIPXVFZSA-N 497.595 5.382 30 40 JKEB Cc1cc(/C=N/Nc2ccc(I)cc2)c(C)n1-c1ccc([N+](=O)[O-])cc1 9262016 DCNXXVCFETZCLZ-CIAFOILYSA-N 460.275 5.053 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccccc4F)c3C)C1=O)cn2C 9422688 MPEVTKQLNNRKLF-WYMPLXKRSA-N 457.457 5.470 30 40 JKEB O=C1/C(=N\Nc2cccc3ccccc23)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 9730904 JNWWVWHLOUFPHQ-ZXPTYKNPSA-N 473.561 6.182 30 40 JKEB Cc1c(/C=N/NCc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Br)cc1 9879488 HNEXKUOXGMQOGN-RWPZCVJISA-N 466.810 6.538 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)n2)cc1 9925848 KNTUPBPHIRVXGA-UVHMKAGCSA-N 468.409 7.450 30 40 JKEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H]1c1cccnc1 9969630 DGPAJDRNUGBVKK-YVWYTEFXSA-N 473.941 5.527 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2OC)cc1 12659471 KYUVODXVSZOAAW-WLRTZDKTSA-N 481.342 5.719 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)c2ccc(NC(=O)CCC)cc2)nnc1-c1ccc(OC)cc1 12791315 SCQFTFIKZXRMJZ-QGZVFWFLSA-N 464.591 5.242 30 40 JKEB COc1cc(Br)c(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)cc1OC 13070524 BUZCNCABXODECK-ATVHPVEESA-N 480.383 6.500 30 40 JKEB Nc1c(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)sc2nc(-c3ccc(F)cc3)ccc12 13574749 XLNVNGAZLRLJFL-SDNWHVSQSA-N 499.592 6.895 30 40 JKEB COc1cc(/C=N/Nc2ncc(Cl)cc2Cl)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 14361300 KYXOZIOCZPAKEN-XDLLSPNOSA-N 465.381 5.011 30 40 JKEB CC[C@@H](/C(O)=N/C(=N/CCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1)c1ccccc1 14671501 ZDRGIXGQKARMKE-JOCHJYFZSA-N 454.578 5.736 30 40 JKEB CCOc1ccccc1NC(=O)c1c(/N=C/c2cc(OC)c(OC)cc2OC)sc2c1CCCC2 15945607 VWGCJXQBRXRSPF-LQKURTRISA-N 494.613 6.054 30 40 JKEB Cc1ccc(-c2cs/c(=N/N=C3\CSC(=O)N3Cc3ccccc3)n2-c2cccc(C)c2)cc1 17140967 JETWADCDQNZJRZ-XQHINZDJSA-N 484.650 6.406 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 19536714 GVCHAAWXLMRZIJ-AREMUKBSSA-N 459.586 5.821 30 40 JKEB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccccc3)c3cc(Br)ccc32)cc1 21343960 HVNJHXIRJNSFTQ-PUHSMXRQSA-N 476.370 5.165 30 40 JKEB COc1ccc(/C=N/N=c2/scc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)c(OC)c1 36610884 OHTJJCQHYDENHE-HWXGJFOFSA-N 483.515 6.177 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 59427499 HVGUDKUDHMARED-QNKGDIEWSA-N 490.990 8.002 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 100237264 KZFCFRZONSOCFZ-BQLQDFDTSA-N 490.390 5.383 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 102509535 FOXWBAYLXMIUII-NXLSWJSLSA-N 485.024 5.201 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1 102889695 FEGZHZRNYXXOLF-IUKMQXEJSA-N 496.588 5.965 30 40 JKEB COc1ccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1OC 103520348 YQWHJJQFNQTAEX-FKKKBGFMSA-N 455.510 5.195 30 40 JKEB CCCCN(CCCC)c1ccc(/N=C(/C#N)c2ccc(N(CCCC)CCCC)cc2)cc1 104165574 VHZOLRPOMVJJGW-GCUVURNUSA-N 460.710 8.144 30 40 JKEB COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 113834755 LQZNNOQQPIZKFD-OEAKJJBVSA-N 458.564 5.552 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 138735816 XXCPTCZYFSRIGU-UTTRNVJXSA-N 468.722 7.386 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1F 195569678 XUZBSPKCXYROQG-UHFFFAOYSA-N 461.360 5.072 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 197560613 KZIDDLCOCYCXRG-NRFANRHFSA-N 475.884 5.040 30 40 JKEB CCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 201221821 PBFFYNBAOSKDGF-WAYWQWQTSA-N 452.201 7.107 30 40 JKEB C#CCNC(=O)CCCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 205998085 ZAEMCWBMKGHPLO-UHFFFAOYSA-O 494.703 6.240 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 408628155 UZVIUMILJKMRNV-UHFFFAOYSA-N 450.560 5.230 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 408761482 FXMJIYBCPHJAMG-NDENLUEZSA-N 479.901 5.359 30 40 JKEB COc1ccc(/N=C\c2c(Br)c(C)n(-c3ccc(Br)cc3)c2C)cc1 408859511 YGDRCWSLCGAEFS-FMCGGJTJSA-N 462.185 6.378 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1c(C)ccc2ccccc12 408894133 DQODVHRNABTCHZ-UHFFFAOYSA-N 493.603 6.437 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1CC 408915336 XPNXZLUQOUDUGL-DRSSFZSDSA-N 465.622 6.876 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1 408943341 SADJGQRZNZAFRV-LCFXPADGSA-N 491.034 8.496 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)S2)cc1 408961794 FDPAGLIWKWRTCG-MFKUBSTISA-N 498.564 5.806 30 40 JKEB COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(Br)cc3)sc1C2 409040697 HRBPNUHAYNFQHY-ZVBGSRNCSA-N 464.182 5.999 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(C)cc1 409075410 YIWDHTRDXRZPAS-UHFFFAOYSA-N 484.592 6.439 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OCc1cccc2ccccc12 409081298 KIRZKHMAGHKMFD-JLPGSUDCSA-N 484.349 6.526 30 40 JKEB O=C(Nc1ccc(Cl)cc1)c1c(/N=C/c2ccc(Sc3ncccn3)o2)sc2c1CCCC2 409100536 UKROMCKNKYCHME-CCVNUDIWSA-N 495.029 6.817 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)nc1 409105047 IBAGXHYOJRZEHN-AMVVHIIESA-N 455.867 6.932 30 40 JKEB CC[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409274977 HBDRGRIBWIDKMC-MRXNPFEDSA-N 499.453 5.582 30 40 JKEB C=CCOc1ccc2ccccc2c1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409277166 AALDLWXSSLNHKE-UHFFFAOYSA-N 462.347 5.322 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccn2-c2ccccc2C)cc1C(C)C 409291137 OTKMBIMBTUZKBX-UHFFFAOYSA-N 490.607 6.485 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@H](C)CC)ccc2ccccc12 409321747 HGMUSWAOJVOIRY-QGZVFWFLSA-N 492.417 6.324 30 40 JKEB COc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409402457 FGVGOVRROCUWNG-UHFFFAOYSA-N 468.738 5.370 30 40 JKEB CCOP(=O)(OCC)[C@@H](Cc1ccc(OC)c(OC)c1)N=C(c1ccccc1)c1ccccc1 1643257 BNLONRUWFBDFIE-SANMLTNESA-N 481.529 6.376 30 40 JKEB COc1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OCc1ccccc1 1776808 NRVFFMSEFDTMKK-HGZMWJMZSA-N 458.583 5.984 30 40 JKEB Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCC4=CCCCC4)cnc32)cc1 2404397 XYEWCLQZOWMWSB-OCSSWDANSA-N 462.557 5.376 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1Cl 2450391 JUKCMPDIPAIPMT-UHFFFAOYSA-N 487.334 6.188 30 40 JKEB N#Cc1ccc(NC(=O)c2ccc(Oc3cc(Oc4cccc(Cl)c4)cc([N+](=O)[O-])c3)cc2)cc1 2843118 ZHQSLCGBDUQMCY-UHFFFAOYSA-N 485.883 6.957 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 6406755 ZCUNXQDXEKGJLI-JOCHJYFZSA-N 467.443 5.805 30 40 JKEB O=C1/C(=N\Nc2ccc(Oc3ccccc3)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 8398155 XBAVGYGYZRJKEK-WCTVFOPTSA-N 477.480 5.606 30 40 JKEB COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 8426781 YXIPIWUNKAIHBQ-SBGXGKRISA-N 477.561 5.037 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc1OC 8430616 OCQMKFXHMRZTPR-GTYOFVGBSA-N 482.624 7.197 30 40 JKEB CCN(CC)c1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1 8445083 XFIPYPUOCDRJIT-PMERELPUSA-N 493.651 6.986 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3cccs3)c2C#N)sc2c1CCC2 8451109 OPTGABCGUOBQCB-UHFFFAOYSA-N 483.640 5.448 30 40 JKEB C=CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC 8816995 IWKZFLZELHBTNM-UFHPHHKVSA-N 490.987 6.554 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 8845565 LSPYKOWDASTCPL-HHHXNRCGSA-N 485.540 5.393 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccccc4)c3C)C2=O)c2cc(OC)ccc21 8992230 WBULZQBDCBXANO-AFUMVMLFSA-N 489.549 5.362 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)cc1 9041478 AMKDREAEXNFNRE-NRFANRHFSA-N 460.486 5.227 30 40 JKEB Cc1ccc2cc(/C=C/C(=O)c3c(-c4ccccc4)c4cc([N+](=O)[O-])ccc4[nH]c3=O)c(Cl)nc2c1 9348688 GMBLUBKPBGUVBK-FMIVXFBMSA-N 495.922 6.509 30 40 JKEB Cc1c(OS(=O)(=O)c2ccc(F)cc2)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9423295 BOTFPYDXCPVOHR-YDZHTSKRSA-N 463.486 5.010 30 40 JKEB C[C@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)Nc1sccc1C#N 9516963 JHSOHSOGZKZSBY-INIZCTEOSA-N 477.590 5.379 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9846314 MRFKOIZAOKWMJI-SFYCHCKNSA-N 493.972 5.199 30 40 JKEB COc1c2c(cc3c1[C@H](C#C[C@@]1(C)CC[C@@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 12660656 DVCAFCGULOZKGX-LJYAJTOFSA-N 490.620 5.199 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccccc1 13839263 DHMHQFZPCDGVRY-FQEVSTJZSA-N 452.967 5.242 30 40 JKEB Cc1cc(OCC(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c(C(C)C)cc1Cl 15279993 CAEIPFLDMWKKDE-UHFFFAOYSA-N 452.938 5.445 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NCCC1=CCCCC1 15913710 AXIWJXFIFMLQRV-UHFFFAOYSA-N 488.657 5.809 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21 16034536 WXSOATGWPQEUGZ-RBZQAINGSA-N 481.353 5.128 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C(C)C)cc2)cc1 16732533 LRVBESQNTNQGLW-VWLOTQADSA-N 457.526 5.746 30 40 JKEB C/C(=C(\CNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1)C(=O)c1ccccc1)c1ccccc1 17290052 SFKNIZGUECBEBR-HFTWOUSFSA-N 482.605 5.870 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c(O)n[nH]c1N2 18196495 ZKPRSRBIUSGCSH-AOMKIAJQSA-N 455.539 5.927 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccc(C(C)=O)cc4)C3=O)n2)cc1 18276175 FVIVEWZZBYVMLX-QCWLDUFUSA-N 495.564 5.240 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 19898346 AVYSZDLTTLTJOS-DEOSSOPVSA-N 471.940 5.660 30 40 JKEB C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(CCCC)SC3=NC2=O)cc1 27549279 ATASJWDLNLJVMS-FXOKQLOISA-N 488.613 5.682 30 40 JKEB N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccccc1 29211435 JAUARQFUHQYXHN-UHFFFAOYSA-N 497.986 5.098 30 40 JKEB CN(/N=C\c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)N(C)/N=C\c1ccc(Cl)cc1 31658543 XHXDHQIFVMCWGX-USYBVIFISA-N 459.808 6.577 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Cl)c1OCc1ccccc1F 33786702 ONCLVIXDXHAHPH-VYYCAZPPSA-N 456.901 5.446 30 40 JKEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc2ccccc12 35386584 QMDNWZYHZKAAPC-WPWMEQJKSA-N 460.555 5.048 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)[C@@H](/C=C/c2ccccc2)C2=C(N1)c1ccccc1C2=O 36011810 FLEZDLNBQLEVIA-WHMYBOMOSA-N 481.636 6.805 30 40 JKEB C=C(C)CN1CCN(c2c(CCCCCCCC)c(C)c(C#N)c3nc4ccccc4n23)CC1 50860249 JPIMAMSDDRLROJ-UHFFFAOYSA-N 457.666 6.269 30 40 JKEB C=CC(=C)CC[C@H]1[C@@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)COC(=O)/C=C/c1ccc(O)cc1 95933327 LXORINFASUBZBQ-JITAPTHCSA-N 452.635 6.445 30 40 JKEB COc1cc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)ccc1NC(=O)c1cc2ccccc2o1 102417232 PQCFYKVQPJXUIG-DHRITJCHSA-N 461.430 5.067 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 102715118 XMWCSUAHQKKJPF-HOGKFDNTSA-N 466.921 5.395 30 40 JKEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102875550 BNKJNRVRIPATTD-XCSSDTEYSA-N 453.538 5.194 30 40 JKEB CCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103526178 OJIAEXACITVMDV-UHFFFAOYSA-N 472.520 10.106 30 40 JKEB CCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104023716 YZZFFUKLYSSWFN-QTGCHDBNSA-N 468.035 5.404 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 106702894 QVQGKVDDLDWNBA-QFEZKATASA-N 470.550 5.691 30 40 JKEB C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 118917422 XUDTWJGGQFHXCR-FMESWEPXSA-N 484.765 7.568 30 40 JKEB CCCCCCCc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1CC 408561065 XOAVLWVOEDSECX-UHFFFAOYSA-N 450.652 5.809 30 40 JKEB Cc1oc(/N=C/c2cn(Cc3ccc(I)cc3)c3ccccc23)c(C#N)c1C 408566912 JCXFRYAPPISDOZ-RPPGKUMJSA-N 479.321 6.126 30 40 JKEB Cc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(C)n1-c1ccc(F)cc1 408589223 LACAHKNVGVRCFJ-ZMAQMCCHSA-N 489.550 5.459 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(C)cc(C)c3)c2-c2ccccc2)cc1 408740921 FAFXAVDNXBKEGU-PPFNPFNJSA-N 470.616 8.577 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)c2c1 408775987 LTEMRBSYSCHDOT-UCQKPKSFSA-N 466.990 6.491 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)c1C 408781577 UOKMXEHLSIMPCZ-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O 408817925 MKHVTSKTPLWDQL-FFKKSUQSSA-N 466.606 6.789 30 40 JKEB Cc1cc(I)ccc1/N=C\c1ccccc1OCc1ccc(C(=O)O)cc1 408845174 LHOZSSUTDQSRSR-CFRMEGHHSA-N 471.294 5.627 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc(Br)c(N4CCOCC4)o3)cc2)cc1 408854139 YHYZSRRQLYJPCU-BUVRLJJBSA-N 457.324 5.430 30 40 JKEB CCCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(C)cc1 408915348 XSMWLOCZDUMTLQ-NWNLVCTKSA-N 481.621 6.850 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(F)cc4)c(OC)c3)S2)cc1 408960318 DUAXJVHAUJLKRR-LPYMAVHISA-N 498.963 5.967 30 40 JKEB CCOc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1OCc1ccccc1Cl 408980503 RMOOWOVWTIWCNO-UHFFFAOYSA-N 455.945 6.501 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OC)c1OCc1ccccc1F 409009696 HNPIWOIWVBDXPX-SITPEIFSSA-N 499.560 5.130 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccccc1C#N 409057670 KPNGMNYEUFVHLK-MYYYXRDXSA-N 486.549 5.785 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1N1CCCC1 409066273 HTSHCVQUIIPDQT-SBUWOATQSA-N 499.724 7.811 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1cccc2ccccc12 409081446 PDKIVJMBZQHHIR-USHMODERSA-N 489.571 6.891 30 40 JKEB C=CCOc1c(Cl)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409118290 NRENFGKYWJHLRY-OAQYLSRUSA-N 483.948 5.369 30 40 JKEB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409143412 MBUYZQDXWVHTSD-YZSQISJMSA-N 484.577 5.815 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc2ccccc2c1 409278072 CVHOZLVXFOQIOS-UHFFFAOYSA-N 457.331 5.294 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccncc1 409278834 FIOHPOHQFMDMFO-UHFFFAOYSA-N 493.954 6.148 30 40 JKEB CC[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409280029 AKMSMKSITZPCCL-IBGZPJMESA-N 480.568 5.935 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)s1 409333082 BUQIMIVVYRODMF-OZLYCKPMSA-N 458.612 5.830 30 40 JKEB Cc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C2=O)o1 604404531 PAPXJRWPZIFUKX-VNEPXBKZSA-N 479.488 5.619 30 40 JKEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccccc1C 1531276393 IAXMKDSFVRKXDA-WGOQTCKBSA-N 463.379 5.483 30 40 JKEB CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383837 AJPQTONLZWCUCI-VULFUBBASA-N 482.765 5.760 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]12 2332243333 HXWLKAXCQLXHML-QDRNYYJGSA-N 472.710 6.062 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl 688525 HUOKSJYYEFDRGI-LIRRHRJNSA-N 458.341 5.241 30 40 JKEB C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3ccc(C)cc3)c2c1=O 707073 YJYPKQOZJOGZKJ-UHFFFAOYSA-N 487.606 5.008 30 40 JKEB CCOC(=O)c1c(NC2=CC(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3)C2)sc2c1CCCC2 1080036 YEZSYUIPTOZLDR-KNQAVFIVSA-N 467.587 5.035 30 40 JKEB CCCCCCCCCCOc1ccc(/C=N/n2c(C)nc3c([nH]c4ccc(Cl)cc43)c2=O)cc1 2337708 QCMZSCPUVDJFOF-NDZAJKAJSA-N 493.051 7.241 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(F)ccc2C)c1 2623612 XHTIZKNIKHJUIU-UHFFFAOYSA-N 488.968 5.430 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)sc2c1CCCC2 2642571 GFTMTARJPVLVEA-UHFFFAOYSA-N 490.589 5.011 30 40 JKEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 3073370 JMYJEXWDZWQNCJ-FQEVSTJZSA-N 486.362 5.200 30 40 JKEB Clc1ccc(-c2nc3ccc(/N=C/c4cc5c(cc4Br)OCO5)cc3o2)cc1 3102951 NHMQEGVUQMGTPF-YSURURNPSA-N 455.695 6.390 30 40 JKEB Cc1cc(C)cc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(Br)cc2)c1 3274506 XYUXARDSLXJSND-UHFFFAOYSA-N 475.415 6.478 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 8445771 WMMCCTSLNLTPDE-UHFFFAOYSA-N 469.997 6.980 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8821011 RPVNNPIBQBOAFK-VCHYOVAHSA-N 494.197 6.908 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1 8934999 YJBYTSBIRYUUQU-AUEPDCJTSA-N 456.227 5.761 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccs3)sc2c1 9190627 NXQYQCSQDJFHOU-OAQYLSRUSA-N 490.562 5.220 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(OC)cc2)cc1 9380706 BPJGDIUFPNEOGZ-QFIPXVFZSA-N 483.442 5.506 30 40 JKEB COc1ccc(OCCOc2cccc(C(F)(F)F)c2)c(/C=N/Nc2nc3ccccc3s2)c1 9424953 GKNXPYUXWXJOCV-RWPZCVJISA-N 487.503 6.228 30 40 JKEB COc1ccc(Br)cc1[C@H]1Sc2ccccc2NC2=C1C(=O)c1ccccc12 10059696 UDIWVHKYKAWMQU-HSZRJFAPSA-N 450.357 6.324 30 40 JKEB C=CCOc1ccc(/C=C(\C(=O)c2ccc(OCCCC)cc2)c2nc3ccccc3o2)cc1 11614596 UHFRYNWSBNQLBJ-LKUDQCMESA-N 453.538 6.995 30 40 JKEB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 12600555 CPMATKLNUCDMGV-CBQOVEMMSA-N 451.588 5.870 30 40 JKEB CCOc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2N=C(CC)CC)cc1 12625723 XYBVVJYAIZZDKD-IZHYLOQSSA-N 450.564 5.203 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 12652889 MMGWGTGMRKNQFU-SANMLTNESA-N 464.562 5.265 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 13574049 VGXPSTMWZLXUQQ-UHFFFAOYSA-N 485.952 7.121 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccccc1C 14081794 HPZBALJKIQIDQM-QGZVFWFLSA-N 493.702 6.088 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19805427 ZCLMLLJGGQCWRU-WBBHLRKXSA-N 491.631 7.077 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20231645 UKMYMNPCCCIAJC-HSZRJFAPSA-N 470.997 5.049 30 40 JKEB CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c(C#N)c1C 20608579 AFQMJZFZHCWLMK-UHFFFAOYSA-N 472.570 5.779 30 40 JKEB CCc1cccc2c(C(=O)[C@H](OC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)c3ccccc3)c[nH]c12 32739670 TXHIKTWKNJIRHX-MUUNZHRXSA-N 481.552 5.007 30 40 JKEB N#Cc1cccc(Oc2cccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)c2)c1C#N 35140504 APEWCGVILLGWGC-NDEPHWFRSA-N 492.918 6.657 30 40 JKEB Cc1cc(Br)cc(/C=N/c2cc(Br)c(O)c(Br)c2)c1O 38182148 UKGYFLYUTGACLY-NGYBGAFCSA-N 463.951 5.444 30 40 JKEB CCCCCCCCCCCCCCCC(=O)ON1C(=S)N[C@](C)(c2ccccc2)C1=S 73409656 KRRGUCFOEOGFPW-AREMUKBSSA-N 476.752 7.359 30 40 JKEB CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95671299 SSVQUYHNTDJHGP-UHFFFAOYSA-N 488.372 9.036 30 40 JKEB in-vitro O=C1/C(=C2/Nc3c(Br)cc(Br)cc3C2=O)C=Cc2cc3ccccc3cc21 100643776 WTGWKJZQIZBZBU-HMMYKYKNSA-N 481.143 6.137 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(C)C)C(=O)O)C2=O)cc1 101014815 RBKIAXKCRAQBPK-PVKQIQIRSA-N 463.665 6.126 30 40 JKEB Cc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1C1CCCC1 101633345 ZECIPTSNLHMTTO-ZEHKLFRWSA-N 453.696 7.158 30 40 JKEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102492914 DNQPIGDJTCWVBI-HOGKFDNTSA-N 484.533 5.018 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102647742 HMYUUOGIGAUVKA-XCSSDTEYSA-N 487.552 5.404 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1 102927139 GPLXKPNAEDEJDU-SELCWUDQSA-N 454.866 5.308 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102932831 CAXUNLQQLRRLCY-AYWGPLOBSA-N 470.550 5.548 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)c2C#N)cc1 215682698 IFXWHXBMUFINLB-PMACEKPBSA-N 471.626 5.892 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408529494 IHJSXQVUOJVXIO-UCQKPKSFSA-N 464.974 6.128 30 40 JKEB COc1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)o2)c([N+](=O)[O-])c1 408738860 PJPGPOFITMYXGY-JAIQZWGSSA-N 469.906 5.717 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)S2)cc1 408756129 TZUFNWXNXLLUCI-IMRQLAEWSA-N 464.590 6.873 30 40 JKEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 408758250 HWNXDVYSMPMUQO-MWKZZOCJSA-N 455.513 5.103 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/c3cccc4ccccc34)c2C)ccc1I 408780620 GKLGGJNIKPBJMA-CVKSISIWSA-N 464.350 6.911 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(Br)cc4)NC3=O)o2)cc1C(=O)O 408855679 GFFQBHJWYXKRTA-ODLFYWEKSA-N 483.343 5.607 30 40 JKEB COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1Br 408905517 BIBQPQIWOKMUQI-HDKKRFQTSA-N 496.224 5.762 30 40 JKEB C=CCOc1c(Cl)cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OC 408915879 RILNPQHEMXKWGN-NTFVMDSBSA-N 481.017 6.857 30 40 JKEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1C 408928562 CJFAKJFYQDFDGK-FJQPQQQZSA-N 496.770 5.122 30 40 JKEB C#CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408945335 WGJCPMKWDJWOEC-IDHNXLSESA-N 497.436 7.347 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)c2C)nc1 408961254 LUNBMKOIGJXCMV-VCHYOVAHSA-N 457.386 5.996 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)o1 408962924 WBTGIWNYVNKNNA-OBBBTXPFSA-N 452.919 5.840 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc4c(c3)OCO4)N(C)C2=O)c1C 408966462 LVAHULYAHAVIBR-GNZGNADUSA-N 459.571 5.619 30 40 JKEB C(=N/c1ncnc2oc(-c3ccco3)c(-c3ccco3)c12)\c1ccc(OCc2ccccc2)cc1 408976799 SGNRMBXODUDRTF-MUFRIFMGSA-N 461.477 7.072 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 408998540 RFODIPRFJMGBQX-MOSHPQCFSA-N 486.376 6.797 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1 409056576 HKSQZCXEEOTNEJ-ACQOKJFWSA-N 495.604 6.320 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S/C1=N\c1ccc(C(=O)O)cc1 409066950 IGRSJPALZNBDRH-UHCYRAGWSA-N 452.919 5.922 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OC)c1OCc1ccc(Cl)cc1Cl 409116113 OJMVEAFHTKBGNX-UHFFFAOYSA-N 476.831 7.883 30 40 JKEB COc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1OC(F)F 409154017 NFYCAEYWXPZVEK-MUYGMBNBSA-N 480.536 5.969 30 40 JKEB O=C(COc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccccc1 409265672 NOMIKRIKPXLMTL-UHFFFAOYSA-N 477.944 5.486 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c([N+](=O)[O-])c1 409303761 OKUNDHPECLODFW-AWEZNQCLSA-N 487.354 5.079 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C(C)C)c(OC)cc1C 1531227097 OSGDPQWHIICRII-DHRITJCHSA-N 456.384 5.434 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1531303825 SHQVRXDVLVATFC-WMJRALALSA-N 463.719 5.116 30 40 JKEB CC[C@@H](C)Oc1c(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1OC 1531382871 QPCXRQKWDYGINZ-JXPPMIMOSA-N 461.949 5.785 30 40 JKEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2285850 BJFXBEDISQGNNZ-UHFFFAOYSA-N 469.625 6.581 30 40 JKEB COc1ccc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 3044838 LHAFJPYJKZCATN-DBSKITMISA-N 465.372 6.266 30 40 JKEB Cc1c(Cl)c(C)c(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c(O)c1Br 3114178 GERSNSPKGADEIN-NSKAYECMSA-N 473.729 7.123 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 4168465 MQJOPPJZHZSNRN-QFIPXVFZSA-N 451.364 5.364 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O 8438400 KBIYZRFCQNHXND-JLPGSUDCSA-N 472.610 6.255 30 40 JKEB CCCOc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)c2nc3ccccc3o2)cc1 8779094 CPFSKVRVLLDVCN-PGMHBOJBSA-N 462.343 6.803 30 40 JKEB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccccc3)c3cc(Br)ccc32)c1 8927725 CEFOBQZLHZBHNH-GMTSLGDESA-N 490.397 5.473 30 40 JKEB Sc1nnc(-c2ccccc2Br)n1/N=C/c1ccc(OCc2ccccc2)cc1 9013865 FMZQJNAWYFCBQI-ZVHZXABRSA-N 465.376 5.458 30 40 JKEB CCOC1=C/C(=C2/C=C(Nc3ccc(C)c(C)c3)c3c(C)oc(C)c3C(OCC)=C2)C=CC1=O 9041235 FRRLHIMPCWEFEX-DQRAZIAOSA-N 457.570 6.713 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cccs1 9057568 IOMUMDUWNGQKCT-CBZJRKILSA-N 490.556 5.653 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(OC)cc1 9236830 MOJLGQKCXIBHQU-OLILMLBXSA-N 497.551 5.914 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC 9271191 YKPUHPBCGLFMRJ-IBGZPJMESA-N 484.961 5.213 30 40 JKEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9312191 OYYXMKUMZAROIK-NGOKVRLYSA-N 495.575 5.396 30 40 JKEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccccc1[N+](=O)[O-] 9561893 VRHBSZBHUBGMLI-OKSAISPNSA-N 468.579 5.361 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1)c1ccc(Br)cc1 12375821 CRWGOXHNFSLDKC-AKLOZWKMSA-N 484.353 7.834 30 40 JKEB Cc1cc(/C=N/Nc2ccc(Cl)c(Cl)c2)c(C)n1-c1ccc(I)cc1 12573604 CMTLMVBQGJPJHU-FOKLQQMPSA-N 484.168 6.452 30 40 JKEB COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC 13568657 GFGQXOOQTYDPFE-YLJYHZDGSA-N 463.574 5.014 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cccnc1 14608339 SRJUPJJJDKYIAM-UHFFFAOYSA-N 453.571 5.082 30 40 JKEB N#CC1(C#N)[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21 14919850 STVGAHHHOOXSQE-GSLIJJQTSA-N 470.359 6.403 30 40 JKEB COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCc1ccc(Cl)cc1 15911033 RHLYMAZUVXDZCX-ORBVJSQLSA-N 470.278 6.441 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3F)c2c1 15920368 JTPAZKBVFARDNQ-HSZRJFAPSA-N 476.529 5.198 30 40 JKEB CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 16729069 SXJCFUGTOMFONG-UHFFFAOYSA-N 491.922 6.422 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 16735212 OPDIZJRRMZKZGN-AREMUKBSSA-N 480.520 5.341 30 40 JKEB C=C(C)C[C@@H](OC(=O)CCC(=O)OC1CCCCCCCCCCC1)C(Cl)(Cl)Cl 22002594 RXSVMEGIHLINEO-LJQANCHMSA-N 469.877 7.231 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Br)cc4)c3C)C2=O)c2ccccc21 28182626 DYLSTDMGEUUJHS-QFEZKATASA-N 488.381 6.927 30 40 JKEB O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)S1 36633753 CQUJGKPARHMCLQ-SDZWUPGVSA-N 486.513 5.142 30 40 JKEB C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)[C@@H]1Cc1c(O)cc(C)oc1=O 39559884 QZWJQNIIRYNONX-NEKODSHDSA-N 456.623 5.953 30 40 JKEB biogenic FC(F)(F)C(F)(F)Oc1cc(OC(F)(F)C(F)(F)F)cc(OC(F)(F)C(F)(F)F)c1 68590877 QQITYGDYPFZPRU-UHFFFAOYSA-N 480.123 6.288 30 40 JKEB CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 97951423 QELJYEBQQVCLCM-XDFJSJKPSA-N 498.667 8.067 30 40 JKEB CCCCCCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O 100190215 PFMZNXNFQFEBMQ-UHFFFAOYSA-N 479.278 6.790 30 40 JKEB F[C@H](C(F)(F)F)C(F)(F)C12CC3(F)CC(F)(C1)CC(C(F)(F)[C@@H](F)C(F)(F)F)(C3)C2 100858019 QRFOUMBJIXTMMF-UNLJOLLSSA-N 472.260 6.829 30 40 JKEB CCCCCCCCCCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cc(C)ccc1O 100955160 MNGDNDGWQSVWKF-IMVLJIQESA-N 458.668 6.613 30 40 JKEB CCCCCCCCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1 101727552 IEHBHNPOMYNZAJ-HXUWFJFHSA-N 473.581 5.060 30 40 JKEB CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccccc1 102312651 XBKSZYXMIXCUOY-AFMXROOWSA-N 474.693 9.023 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(CC)cc2)cc1C 102437334 PSAIWBSCMRIYHG-UUALVTFQSA-N 484.596 5.753 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1OC 102482648 XITLMJWMCNLEFB-PGVNHDJNSA-N 490.537 5.150 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 102548484 BNIJXPANCLRYKE-SBXHHDGASA-N 476.960 5.536 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)sc2c1 102771536 WDXQDGJEOQSLJQ-CTVAMRBASA-N 488.590 5.616 30 40 JKEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102801301 PZCAXJKGSGJMNX-GHNGSUTGSA-N 482.583 5.049 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 102857895 GAKWOLZLGCUDGU-HFEWCJDKSA-N 476.504 5.818 30 40 JKEB CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)C=C[C@]3(C)[C@H]21 123273682 KJIRZJKRURWDIA-APKKAIRSSA-N 456.711 7.240 30 40 JKEB C=CCOc1c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cccc1OC 408530368 KRGUMLNSWWQOID-PDGQHHTCSA-N 460.349 5.259 30 40 JKEB COc1ccc(/C=N/c2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c(OC)c1 408723432 UPURCDNCKBDREF-CVKSISIWSA-N 459.527 6.462 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C/c1cc(Cl)cc(Cl)c1Cl 408743079 UMSHHBPAOLOMBL-WLRTZDKTSA-N 462.583 6.301 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)S2)cc1 408763749 QOGPAMZAZBZSGS-HAHDFKILSA-N 459.571 5.335 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)Cc1ccc(/C=N/c2cccc(Cl)c2)o1 408822704 CTGDAYZSAWSKRL-LQKURTRISA-N 499.419 6.728 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCC(C)C 408857467 GWXBCOQFILUFHM-NHDPSOOVSA-N 460.983 5.674 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C)cc1 408896321 KIQRWUWDNDCEIB-UHFFFAOYSA-N 492.999 6.754 30 40 JKEB CCCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccccc1 408910759 HTLVMYOLWVBJBM-JTUAQWGLSA-N 497.447 7.586 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc1OC 408913366 QGNOUORYJJHMTL-AGPWXHRDSA-N 486.637 6.987 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C)cc1 408914104 SUYKHUKRNFMSIP-PTOOOGSDSA-N 470.638 7.285 30 40 JKEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OCC 408918407 KDYWWDRZAONKFC-UHFFFAOYSA-N 489.656 6.193 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1O 408919784 CIHLYFGPLNENFW-UHFFFAOYSA-N 477.988 5.710 30 40 JKEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1OC 408985209 AFJKDFKMRCAGPW-NKXCCORXSA-N 494.613 5.574 30 40 JKEB C=CCc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(OCC)c1OCc1ccccc1C#N 409077114 CYSJOYLFQVWMJM-XYGWBWBKSA-N 485.584 5.490 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc(C)cc1 409084629 MMBMNVWPEXKWCL-UFFVZDAASA-N 472.654 7.417 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1 409143858 NSTUOYUOAGCCRX-XKZIYDEJSA-N 473.941 5.191 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O 409167024 GOBNRBMXQLCAFI-LFVJCYFKSA-N 456.523 5.253 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 409178712 MTTZOTPDYBXWHT-PIHJRCAUSA-N 471.560 5.230 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1 409208912 ATZMNUYPNNYRTN-ZVHZXABRSA-N 494.794 6.020 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1ccc(Br)cc1 409212039 PGPJMKZUVFIKQO-ZMOGYAJESA-N 475.180 6.550 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3C#N)c3ccccc23)S/C1=N/c1ccc(F)cc1 409239744 DUQGKEMXIXOCJN-HDRCBWJASA-N 494.595 6.633 30 40 JKEB COc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1 409279791 JUPWJGSQIKAYHQ-UHFFFAOYSA-N 474.314 5.463 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3C(F)(F)F)cc12 409288529 HNTRQPRZACIJDO-UHFFFAOYSA-N 463.415 5.719 30 40 JKEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Cl)cc2)cc1 409295042 CWANDWKQVZFFJK-UHFFFAOYSA-N 482.765 5.582 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)cc1 409318561 YPIHJCXGLPPZBT-UHFFFAOYSA-N 490.401 5.963 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2)o1 409320155 CBIQAZNNCKAVLS-OAHLLOKOSA-N 450.336 5.815 30 40 JKEB CC[C@@H](C)Oc1ccccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409333879 KDPQZBDEHJSQRZ-HZPDHXFCSA-N 456.384 5.732 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 409344567 HKJWHQCWQDVQSQ-SRZZPIQSSA-N 477.929 5.455 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1 409359582 KHLKHRQAFRFPKY-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc(-c2ccco2)c1-c1ccco1 409377315 GDSORTLSNRFBLQ-MUFRIFMGSA-N 479.448 6.909 30 40 JKEB Cc1ccc(Oc2ccc(/N=C/c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)cc2)cc1 409384784 FOMLEHUWKQGKCI-KBVAKVRCSA-N 488.946 7.348 30 40 JKEB COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc(C(C)C)cc2)C4=O)ccc1O 1081803578 GYRUDOPPPUKFDG-BLTFUYFMSA-N 456.494 5.581 30 40 JKEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(Br)cc3)n2)c1 662122 VXSXEDMXNLRZRV-UHFFFAOYSA-N 454.349 5.122 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3nc(SCCCCCC)nnc3-c3ccccc3N2C(C)=O)cc1 2104340 POHSKEDHMWPYSB-SANMLTNESA-N 490.629 6.220 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2sc(C)c(C)c2c1=O 2397361 FAYOHWWWNDGDGA-UHFFFAOYSA-N 461.612 5.659 30 40 JKEB Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)c1 2741819 JHKZSHSJTXMYPQ-HXUWFJFHSA-N 479.649 7.547 30 40 JKEB Cc1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc1C 2754494 HVRMDYXMINIAIJ-GOSISDBHSA-N 462.615 6.812 30 40 JKEB CCCc1ccc(-c2c(C)sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2C#N)cc1 2775678 HJYPUVCMDXQGOQ-UHFFFAOYSA-N 453.007 6.997 30 40 JKEB COc1ccc(/C=N/c2ccc(Sc3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1 3168057 RRTZFAFPGAMTHU-CZYCKNNWSA-N 452.579 7.356 30 40 JKEB Cc1ccc(/N=C2/O[C@@](c3ccc(C)cc3)(C(F)(F)F)N=C(S)N2c2ccc(C)cc2)cc1 3173416 RRLMFKCQTMZZPP-QVYNVJOCSA-N 469.532 6.837 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 6162452 BSWKDOJSWDQNDA-KDYSTLNUSA-N 475.585 5.409 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(OC)cc3)NCC)C2=O)cc1 8396286 YOGOAOBEWOADIF-HSZRJFAPSA-N 483.634 5.317 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 8915234 XSDOVFMZNCMDRJ-XMMPIXPASA-N 457.482 5.013 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9020002 UVFANYTWTUNEEQ-HHHXNRCGSA-N 484.596 5.766 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 9042660 NQCJAPMNXRWPCD-UKILVPOCSA-N 461.359 6.256 30 40 JKEB Clc1ccc(COc2ccc(/C=N/NCc3c(Cl)cccc3Cl)cc2Br)cc1 9195183 OFCFCLRNKBSMST-KBKYJPHKSA-N 498.635 7.112 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 9302060 FXZSDGFQRAHCGD-HXUWFJFHSA-N 466.440 5.497 30 40 JKEB CCCc1cc(-c2nc(C)c(/C(C)=N/Nc3nc(-c4ccccc4OC)cs3)s2)ccn1 9409644 HJXAOWXXIJUMEE-LQKURTRISA-N 463.632 6.434 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)c2cc(OC)ccc21 9423557 KUWIVOGDJISNHM-LGJNPRDNSA-N 469.493 5.514 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9425098 CIBNJOCWQWLFJP-UZTOHYMASA-N 483.564 5.230 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1 9730354 YOPFNTBQHFAIRR-CABCVRRESA-N 461.418 5.796 30 40 JKEB Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4nncn4C)c3C#N)C(C)(C)C2)o1 9846789 ZSNOKVVEBALTIX-SOFGYWHQSA-N 465.604 5.159 30 40 JKEB Clc1ccc(CN/N=C/c2ccccc2OCc2ccc(I)cc2)cc1 10118990 XBTRAOIWUJEMBZ-AFUMVMLFSA-N 476.745 5.647 30 40 JKEB CCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(OC)cc2)C1=O 13748583 IHNWQJJQGFUPHY-VBFAIDSNSA-N 490.423 5.101 30 40 JKEB CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 15134504 VFHOBQXSLSKBTB-VBNBKPHESA-N 495.970 5.202 30 40 JKEB COc1ccc(/C(=N/N=C(\c2ccccc2)c2ccc(OC)cc2O)c2ccccc2)c(O)c1 16215378 QIYBVQRACSJHHO-QAVVBOBSSA-N 452.510 5.405 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 20123554 VEYWYMIQPRTCHT-UHFFFAOYSA-N 498.000 5.117 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NCc1ccccc1F 21722767 LCYYIYBARRYQBY-SANMLTNESA-N 461.562 5.184 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccco1 25181409 UPIVKOXHWKAGKP-HSZRJFAPSA-N 473.013 5.804 30 40 JKEB C=CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c(OC)c1 27792544 CGUXTAXBSLBXPD-QHCPKHFHSA-N 481.596 5.681 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(N(CC)CC)cc1C 30784443 JUMGOJPSFCGRBJ-GZCDXWOBSA-N 494.730 7.006 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(-c4ccc(C=O)o4)cc3)c2C#N)C1 32124627 BMYHJTYZSAFIRJ-SFHVURJKSA-N 490.581 5.639 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)c2c1 35164962 NMIWAMPDFCSIPS-MHZLTWQESA-N 480.564 5.614 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1 35656389 DZXIJJLWDKLPJF-FXDVSAFYSA-N 487.364 6.576 30 40 JKEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccccc4S)c3C)sc3c2CCCC3)cc1 59678656 RRHOXSUJSGEQEG-OCSSWDANSA-N 499.705 7.634 30 40 JKEB COCCCN1C(=O)C(Nc2ccc(C)cc2)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 85409704 DWDOKVXHWHPBDO-MHZLTWQESA-N 454.570 5.472 30 40 JKEB O=C(Oc1cccc(/C=N/c2ccccc2C(F)(F)F)c1)c1sc2ccccc2c1Cl 100405475 MLSXJABIAVRBOO-XODNFHPESA-N 459.876 7.543 30 40 JKEB CCOc1ccc2ccc(OCC)c(/C=C3\S/C(=N/c4ccc(OC)cc4)N(CC)C3=O)c2c1 101081473 GBVZXXBCPRZSLS-RIOWCJPESA-N 476.598 6.270 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cc2ccccc2o1 101159525 KCOAETSBUMMWAI-UHFFFAOYSA-N 473.583 5.732 30 40 JKEB CCCCCCCCCCCCCCCCC/C(N)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 101277350 JUNFKFIPDNHRLX-GHVDCBCNSA-N 463.703 6.818 30 40 JKEB N#Cc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 102050513 KCUGLLTWDARDRN-SDXDJHTJSA-N 463.493 5.372 30 40 JKEB COc1ccccc1Nc1nnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)s1 102443038 DTYNXFFJPWUBCO-DEDYPNTBSA-N 452.605 5.263 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)cc2)cc1OC 102511982 DBECZXGTWLAALG-AYWGPLOBSA-N 463.917 5.292 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 102527422 BRXPEFJKXVSMBN-MOBKVPTQSA-N 474.969 6.193 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102650183 PMNAFTWSQHUSPT-OTQMSCLFSA-N 473.956 5.328 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102882263 MYLGKCBZDFGEJG-LFVOPCPISA-N 450.516 5.432 30 40 JKEB O=C(c1ccccc1)N1C(=S)N(c2ccccn2)C(=N/c2ccccc2)/C1=N\c1ccccc1 102947451 WYXBGZIUFLMIHM-HJBHGHCOSA-N 461.550 5.789 30 40 JKEB CCN(CC)c1ccc(/C=C2\C(=O)/C(=C\c3ccc(N(CC)CC)cc3)[C@H]3CC[C@H]2N3C)cc1 103448779 HXEFDMVBFPTIBQ-NSLKDDFLSA-N 457.662 5.892 30 40 JKEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1)Nc1ccc(Cl)cc1 408529568 ISJYBRJLEQKARY-STZFKDTASA-N 463.946 5.249 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 408530837 KKDQAMQBQYRGBU-WAMJVRJTSA-N 475.013 7.330 30 40 JKEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C 408574671 BIKZSBIKFDARQU-UHFFFAOYSA-N 461.901 5.137 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)S1 408775689 JZEMOCHVFCYOHB-OYKKKHCWSA-N 478.061 7.245 30 40 JKEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 408778052 PLZXHSDYSZEEJY-WQRHYEAKSA-N 497.330 5.436 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 408812221 CUVIBVAFWISFFU-JLPGSUDCSA-N 472.522 6.143 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2c1CCCC2 408852650 MLEHXALHZWQECT-FDVSRXAVSA-N 495.431 8.197 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1OCC 408906998 FWGMNIJXUXTXOL-VZEKXXQZSA-N 472.610 6.849 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccccc1 408910085 WBTGUTOHXZQIFQ-PHDVVCPESA-N 463.400 6.814 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)C(=O)N1CC 408914642 VLYINQLNTQYMKI-FTIPTLOASA-N 460.353 5.544 30 40 JKEB Cc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)c(C)c1 408975543 MSPKFAKEKQWJJN-OTDFFUQNSA-N 482.583 6.257 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3ccccc3)c(Cl)c2)C1=O 408997185 LQTFSBPUXPAYEZ-KQWNVCNZSA-N 491.996 6.463 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C1=O 408997627 NPEOEOHUGOXPOV-FMCGGJTJSA-N 499.369 6.417 30 40 JKEB Brc1cccc(-n2cccc2/C=N\c2ccccc2I)c1 409011828 IAJGCUXYPULQCM-NDENLUEZSA-N 451.105 5.595 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OC(=O)c1cccc(C)c1 409025882 ZLLVSQXRSSMDIA-MZJWZYIUSA-N 477.973 6.446 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409088657 GFOFPEQKAHDNCX-ZVHZXABRSA-N 478.417 5.691 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1OCC 409093216 ZHZRTNXISLYPGU-LYAUUULDSA-N 470.594 6.631 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O 409166212 CATKKLQQRCSAOG-KEBDBYFISA-N 465.874 5.616 30 40 JKEB C#CCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Br 409214343 WXZLVRWGUXKKEO-MFKUBSTISA-N 485.175 6.767 30 40 JKEB Cc1ccnc(Sc2ccc(/C=C3/S/C(=N/Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)n1 409275807 XBOSHXYIPATKHO-YNXIAUIFSA-N 498.633 6.202 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(-c2ccc(F)cc2Br)o1 409280815 JXRHWFHJEVFTOX-UHFFFAOYSA-N 494.364 6.488 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)ccc1OCc1ccc(F)cc1 409286384 PWNYJYPJEYZMSB-UHFFFAOYSA-N 489.978 6.698 30 40 JKEB COc1ccc(/C=C/C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409334564 SYLYUECSBLAKTC-YVUKGUFKSA-N 466.379 5.763 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)SC1=Nc1ccccc1 409381950 IXBDGCAZJDBMOG-LFWQEUTFSA-N 459.011 6.540 30 40 JKEB Cc1cccc(COc2cc(N(C)C)ccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409401644 BPJNIMULENNPLT-UHFFFAOYSA-N 488.591 5.899 30 40 JKEB F/C(=C/CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330479 PPUMXCYNOAHRBI-HNQUOIGGSA-N 496.107 7.166 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H]1c3ccccc3C(=O)N1c1ccc(C(=O)c3ccccc3)cc1N2 659879 LPSMDXAEZSJUBA-IPBJYNAHSA-N 496.566 6.445 30 40 JKEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)c1 2401781 IDPKGQSDFCKHGZ-MUFRIFMGSA-N 483.597 5.314 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)C1=C(CCCC1=O)O2 2486818 SKWKVFHKVIWAQW-UHFFFAOYSA-N 478.928 5.745 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1 3024707 JVMJCDGFPZDTSQ-YSURURNPSA-N 490.126 6.615 30 40 JKEB CCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(I)cc2C)cc1 3088121 VFRZYKAMQKEEJH-UHFFFAOYSA-N 478.374 6.151 30 40 JKEB CN1/C(=C2/S/C(=N\CCc3ccccc3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21 4109160 XMLBDTGVCIYCCM-SLJQUXCSSA-N 459.596 5.482 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(c3ccc(O)cc3)C1=O)S2 4109289 UZGQIKAOJOUSFK-OMXCWINVSA-N 489.622 6.009 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(S[C@@H](C)C(=O)Nc3ccccc3)c2C#N)cc1 6246174 RYRWKTWXXFVCKW-FQEVSTJZSA-N 479.605 6.724 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccc(CC)cc3)N(C3CCCCC3)C2=O)cc(OCC)c1O 8400336 HMJCDYPPHRUOLD-KZUJGGMOSA-N 490.669 7.019 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1 9007540 OARUHYCSIWXUBA-NRFANRHFSA-N 460.942 6.041 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc(Cl)cc1Cl 9095832 FLXZEJUYSKVBEP-UHFFFAOYSA-N 455.317 5.447 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9270341 DHQGGZGGIPPLNX-JOCHJYFZSA-N 474.538 5.606 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9275687 FVSFMAZXOIGTEW-OAQYLSRUSA-N 471.494 5.296 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(Cl)cc2)cc1C 9356918 YASOOTXQRSWHDA-QHCPKHFHSA-N 471.981 5.442 30 40 JKEB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727958 JWOGDYIVTVTJSD-INIZCTEOSA-N 465.648 5.210 30 40 JKEB N#Cc1ccc(-c2csc(NC(=O)Cc3csc(-c4cccc(Br)c4)n3)n2)cc1 9819114 BSWGPQNMMCXRQZ-UHFFFAOYSA-N 481.400 5.749 30 40 JKEB CC/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1/N=C(\C)c1ccc(OC)c(OC)c1 12660994 ZNUVVONXJKDZTI-AUUZORCYSA-N 450.391 5.734 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(Br)cc2)C1=O 13943512 BWSHDZJMPDLUKX-WJDWOHSUSA-N 464.768 5.646 30 40 JKEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)c(F)c1F 14271143 ZMMWWSFLSSNCAN-UHFFFAOYSA-N 460.758 5.051 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)oc(-c2ccccc2)c1-c1ccccc1 14408512 QKIUARQRBOEFFT-KBVAKVRCSA-N 493.906 8.057 30 40 JKEB CC1=C(C(=O)Nc2ccccc2)[C@]2(C(=O)c3cccc4cccc2c34)C2=C(N1)c1ccccc1C2=O 16607058 RGSRCXZTUGELQB-HKBQPEDESA-N 468.512 5.397 30 40 JKEB C[C@H]1C[C@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)C1 20648339 ZIQZLVSIQXOILV-NYSPCTSCSA-N 455.938 5.006 30 40 JKEB N#Cc1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCN(Cc1ccccc1)C2 23153771 KJRZUGLJAJQHEP-UHFFFAOYSA-N 464.015 6.298 30 40 JKEB CC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2cccc3ccccc23)C1=O 34798515 MKAPURLHYYUIIC-JQPPHZCXSA-N 496.430 5.855 30 40 JKEB Cc1ccc(N/C=C\C(=O)c2sc(-c3ccc[n+](Cc4ccc(Cl)cc4)c3)nc2C)cc1 43796810 NMEMRGRVBLMQQB-UHFFFAOYSA-O 461.010 6.225 30 40 JKEB COc1ccc(C(=O)Oc2ccc(/C=N/c3cn(-c4ccccc4)nc3-c3ccccc3)cc2)cc1 59483145 UTFXBUPOLMLBRP-AJBULDERSA-N 473.532 6.518 30 40 JKEB CCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)cc1 59608685 ZNIQELREVQTRDB-PXLXIMEGSA-N 450.619 7.808 30 40 JKEB O=C(C[C@@H]1S/C(=N\CCc2ccccc2)N(/N=C/c2cccs2)C1=O)Nc1ccc(Cl)cc1 100550987 JIMHUICIZFHDAF-BPXWTTHLSA-N 497.045 5.307 30 40 JKEB Cc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O 101650253 XZVISKJFKMGMRX-CDTGLVORSA-N 456.782 5.545 30 40 JKEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102514471 GUOZUKOIHDXJRK-AYWGPLOBSA-N 488.540 5.769 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1C 102533031 CNULYUZUPPINFU-CJJGVWJISA-N 478.633 5.246 30 40 JKEB COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102865189 SGLIYAPLBMRWQQ-YDJIHCHBSA-N 462.552 5.301 30 40 JKEB N#Cc1ccc(/C=C2\S/C(=N\c3cccc4ccccc34)N(Cc3ccc(Cl)cc3)C2=O)cc1 102923106 UNRXWISZPTUFAO-BHFINKSESA-N 479.992 7.169 30 40 JKEB CCCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103530941 OUVBGCIAGDRXMY-CCEZHUSRSA-N 478.430 9.347 30 40 JKEB C=CC(=O)OC[C@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 103548242 KUVDUNSKDMCXHU-YFKPBYRVSA-N 470.128 5.021 30 40 JKEB O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 103757120 LUTBMUPTQJUGGZ-UHFFFAOYSA-N 486.334 5.832 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)[C@@]12C=CC(=O)[C@@H]1[C@H]1C=C[C@H]2CC1 118936618 GKZJKWBFGVSZTM-SSQRWGOXSA-N 474.641 5.768 30 40 JKEB C=CCOc1c(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cccc1OC 408535792 WLSJIQFDINPNQX-LICLKQGHSA-N 452.384 5.973 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1OCC 408540776 BPBFJIJGBRAYCQ-LYBHJNIJSA-N 452.620 6.716 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(CC)cc1 408575559 MKUMNJVCTLDNOC-UHFFFAOYSA-N 455.510 5.128 30 40 JKEB COc1cccc(/C=N/c2nc(-c3ccc(C)cc3C)c(-c3ccc([N+](=O)[O-])cc3)s2)c1OC 408722940 OQHFIGGUYOJSLY-JFLMPSFJSA-N 473.554 6.770 30 40 JKEB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)c1 408773628 SCYUILZLXDCMOQ-CVKSISIWSA-N 488.547 5.153 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(O)c(Br)c2)sc2c1CCCC2 408775832 SKVFJWXMDQNOOO-WGARJPEWSA-N 469.404 5.776 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408809680 IGWHPFHFDLUXMZ-QRVIBDJDSA-N 488.956 6.143 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1Cl 408901879 IGOWDRSNGGRFDB-CIAFOILYSA-N 497.428 6.850 30 40 JKEB CCOc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)cc1 408940179 NQBUPFKNYBREJY-PCBVGHRDSA-N 487.441 7.733 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4ccc([N+](=O)[O-])cc4)ccc4ccccc34)S2)cc1 408961157 AWCCRVYYVRTGFB-WGOQTCKBSA-N 495.560 6.527 30 40 JKEB Cc1cc(C)c(N=C2S/C(=C\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)C(=O)N2C)c(C)c1 408968237 UXLWHWJNKQCYFB-VBGBYYPASA-N 485.697 7.551 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3)sc2-c2ccccc2)cc1C 408975192 KDTPMRQAUWOQEG-CVKSISIWSA-N 462.416 7.302 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccccc1 409091504 QWJJVJHXSWLVIZ-ONWZCDOSSA-N 458.627 7.109 30 40 JKEB CC(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409093252 YKEHRCNXNUHZTK-NOBZBZTDSA-N 462.659 7.296 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(OCC)c1OC 409180997 XOPUDTODDLGALS-HYARGMPZSA-N 480.586 5.114 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/c2cccc(C)c2C)c1 409199318 BYVOFHYKYOHPOJ-VULFUBBASA-N 451.364 6.142 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)cc1C 409272012 XOYCGVZNLUOXKT-UHFFFAOYSA-N 484.596 5.364 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1C 409295606 FJMUZSMKGSXYHU-UHFFFAOYSA-N 488.341 5.771 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)o1 409317638 QUPXZYWNLFYKHX-HNNXBMFYSA-N 482.403 6.299 30 40 JKEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3ccc4ccccc4c3)C[C@H]1C)C2=O 604406207 ZFHXVJWXZFLIMZ-HJWYETAXSA-N 491.971 5.149 30 40 JKEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(C(F)(F)F)c1 1531263025 CLUQZVVWZGFBRE-BRJLIKDPSA-N 452.274 5.403 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccccc1F 1531303641 NIYODRDNBZOQFC-NXYZXBHKSA-N 467.342 5.485 30 40 JKEB CCOc1cc(C)c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1C(C)C 1531312354 UWLDTQAFXCPDCI-NKZWWHGNSA-N 484.438 6.385 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Cl)c(O)c(Br)c1 1531384558 IBTCFQYVLMXJEN-WYMPLXKRSA-N 454.711 5.067 30 40 JKEB Cc1cc(Br)ccc1NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N 662228 MGCYGEKRVMTLSK-UHFFFAOYSA-N 482.359 5.151 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc2oc(-c3ccccc3)nc2c1 3024703 VHYHPXFFVLBDEQ-FOKLQQMPSA-N 472.136 6.476 30 40 JKEB N#Cc1c(NC(=O)c2ccc(Br)o2)n(Cc2ccccc2)c2nc3ccccc3nc12 3169327 YQRYROKLRGJFNO-UHFFFAOYSA-N 472.302 5.112 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162081 NAOVEYUKDXBTRG-NDEPHWFRSA-N 487.640 6.255 30 40 JKEB O=C(O/N=C/c1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3)c1ccc(Cl)cc1 8782217 OYRZYCPPZKDQNC-LGJNPRDNSA-N 470.381 6.439 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 8888214 CEHTXRPGMGOWEF-IBPHRZDCSA-N 474.771 7.020 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 9273056 DYKFSOVWJZHDGC-BNHRFMORSA-N 494.635 7.176 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9302030 NTSGGXMAZPLPDN-OAQYLSRUSA-N 489.484 5.435 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9464918 HHNFUNPRFHQGKX-WTYVLRPYSA-N 497.591 5.620 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9464921 HHNFUNPRFHQGKX-PIIWDFAUSA-N 497.591 5.620 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 9485972 FKVFGGGBQKUIDC-WINIVTDRSA-N 479.536 5.256 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)S/C2=N\c2ccccc2)cc1 9720642 KNOBLCBMUCVBKT-WTTGCPTKSA-N 476.554 5.222 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)NCc2ccccc2)ccc1Cl 13129935 UBVZWEONXZKBGT-UHFFFAOYSA-N 475.397 5.305 30 40 JKEB Cc1ccc(C2=C/C(=N\Nc3nc(-c4ccccc4)c4ccccc4n3)C[C@H](c3ccc(C)cc3)C2)cc1 13688430 CVCLYVSZIYGEAO-GPGJBDEBSA-N 494.642 8.343 30 40 JKEB COc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2cc([N+](=O)[O-])ccc21 15978058 VXJRNQDFKWLFOP-UHFFFAOYSA-N 493.932 5.198 30 40 JKEB COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCc1ccccc1Cl 16214918 YCWLSUMQGFEFKR-UHFFFAOYSA-N 479.927 5.721 30 40 JKEB CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1F 16737419 BLDGEJCHSBQJAZ-QQXSKIMKSA-N 498.510 5.870 30 40 JKEB CC(C)c1nnc(S[C@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1Cc1ccco1 22133487 MOEYASVAUVMCIM-FEMWLQECSA-N 450.608 5.404 30 40 JKEB COc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984376 PFXUABRQOVEHJT-UHFFFAOYSA-N 455.532 5.206 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1 33354513 CUSYGVCKNLISBW-UHFFFAOYSA-N 465.546 5.571 30 40 JKEB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F 33957393 MZASFPZPUCODOP-PAUUXGRDSA-N 462.462 6.419 30 40 JKEB CC/N=C1\S/C(=C\c2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)N1CC 59105012 RSXBYMBVVXCANW-WLGCULAMSA-N 475.408 5.349 30 40 JKEB O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 73370823 KVBOYRGBQZBEGQ-UHFFFAOYSA-N 488.631 5.569 30 40 JKEB CCCCCOc1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1 100066941 UCLSPZUWQXZGFB-GCUVURNUSA-N 496.655 5.498 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(C(C)C)cc4)c3C)C(=O)N=C2S1 101126358 FZBDOUOOQRKMTA-IZHZPMQVSA-N 489.689 7.197 30 40 JKEB CCCCCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCCCC)cc2O)cc1 101655179 ZCWJOLNUUDYHAH-UHFFFAOYSA-N 482.705 8.882 30 40 JKEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 107704404 PROCXCYISYMDJL-LIMNOBDPSA-N 495.657 5.806 30 40 JKEB CCCCCCCCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC 408538839 CIYNQDSQZZBBEP-XMHGGMMESA-N 497.455 5.694 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 408561043 WLYUBAPOPLEIDT-UHFFFAOYSA-N 456.615 5.864 30 40 JKEB C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OCC 408573614 TYIVWQCFWHZHNE-OAQYLSRUSA-N 488.997 5.611 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 408626069 LBQMMZZJJWICSV-UHFFFAOYSA-N 450.560 5.230 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3c(C)n(Cc4ccccc4F)c4ccccc34)S2)cc1 408762955 MBKPFEWCLYQTNY-QQXSKIMKSA-N 469.585 6.591 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(Br)cc4)NC3=O)c2C)cc1 408784994 FAQXILFQEDNFIJ-BKUYFWCQSA-N 466.404 6.057 30 40 JKEB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 408809568 HCDBGNYURWIXMF-IWIPYMOSSA-N 456.523 5.777 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N 408859542 UXXSFYWWLRQZKJ-MUURFWRXSA-N 482.403 5.160 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S1 408861393 RLTKLAFAFHNRSW-YSMPRRRNSA-N 485.584 6.346 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccccc1 408910083 WBTGUTOHXZQIFQ-ADIFGEIESA-N 463.400 6.814 30 40 JKEB CC(C)Oc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408916221 WEUJQMHPFFRANH-YKQZZPSBSA-N 468.622 7.570 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1O[C@H](C)CC 408963450 BRDFRPKZOXEMCD-MBNTZHJCSA-N 499.847 7.114 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408966743 NVETXKDEYJHNNE-VRXUDNSFSA-N 474.538 5.206 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O 408995192 AROMTZHZGDZUJI-HMAPJEAMSA-N 489.553 5.546 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3c[nH]c4ccccc34)sc3c2CCCCCC3)c1 409017614 SMFRJHCUQDAVMU-OCSSWDANSA-N 455.627 7.508 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OCC 409035754 QPIZXWXAHLTBBA-KPKJPENVSA-N 484.808 5.252 30 40 JKEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCCC 409071229 QATBOTNSQCJZSE-UHFFFAOYSA-N 492.656 7.003 30 40 JKEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(F)cc2)C2=C1CCCC2=O 409074357 QBHHQJGZDNWEFJ-UHFFFAOYSA-N 489.543 5.293 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(Cl)c(Cl)c1 409077547 FXFKNNJQXYFFIW-HYJDQMTASA-N 484.496 8.236 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409095250 HEBRVRFDRULAFQ-KGENOOAVSA-N 467.543 5.147 30 40 JKEB N#Cc1c(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)sc2c1CCCC2 409153912 MYUMWOBNOFNITG-UHFFFAOYSA-N 480.615 5.114 30 40 JKEB CN1CCc2c(sc(/N=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)c2C#N)C1 409203552 XXJSWDPNUANPAR-WCMJOSRZSA-N 460.606 6.514 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N/c2cc(Cl)ccc2C)cc1Cl 409209033 FFZQESHCQNHBBS-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCc1cccc(F)c1 409211267 IKVDMLVNCHMMQW-AFUMVMLFSA-N 475.301 6.159 30 40 JKEB Fc1cccc(Cn2ccc3cc(/C=N\c4ccc(Oc5cccc(Cl)c5)cc4)ccc32)c1 409233704 WEIUQJLNOVKCSE-MNBJERMJSA-N 454.932 8.025 30 40 JKEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)CC 409277717 CLJPVOGAGFGARN-MRXNPFEDSA-N 486.410 5.741 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409290472 TWKANNLTSKREHY-UHFFFAOYSA-N 490.785 5.221 30 40 JKEB CCOc1cc(C)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1C(C)C 409293586 ZAWSBYAFWYZWMH-UHFFFAOYSA-N 495.579 6.531 30 40 JKEB CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409295902 GKRNTNVQDGJYHS-GOSISDBHSA-N 497.551 5.886 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(C#N)cc1 409298291 WGQZLGDNBWEHTN-UHFFFAOYSA-N 488.389 5.444 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(Cc2ccccc2)c1C 409324717 VCPVPXSREOJJOS-UHFFFAOYSA-N 477.406 5.460 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)C2=O)s1 409335623 KSTCYQPKJJCVBI-KGKNVMFBSA-N 493.057 6.483 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(OCC)c1OC 409374520 RTUARWYOLRWAPT-HYARGMPZSA-N 494.613 5.423 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1oc(-c2ccco2)c(-c2ccco2)c1C#N 409377112 DRGKPDCFCLHYFV-VULFUBBASA-N 463.287 6.749 30 40 JKEB Cc1cc(Br)ccc1/N=C\c1cc(C)n(-c2sc3c(c2C(=O)O)CCCC3)c1C 409384304 AQTVYRVSNYUJMJ-ROTLSHHCSA-N 471.420 6.554 30 40 JKEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc4ccccc34)n2)cc1 689410 HJRXXQOFRYUWSQ-UHFFFAOYSA-N 493.510 6.532 30 40 JKEB N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)Nc1c(F)cccc1F 803927 YSBHBOMPFGACTD-UHFFFAOYSA-N 469.563 6.419 30 40 JKEB COc1ccc2cc(C#N)c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc2c1 872630 OEUROVVVFPJMPN-UHFFFAOYSA-N 451.857 5.518 30 40 JKEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1 936868 CEGJKINIMSVHDT-JOCHJYFZSA-N 471.344 5.195 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC 1077374 LKPXHHSAIDRBPY-AFJIDDCJSA-N 499.567 6.290 30 40 JKEB C=CCSc1nc2c(c(=O)n1-c1cccc(Br)c1)C1(CCCCC1)Cc1ccccc1-2 1855814 UZMSZFASLDIWTI-UHFFFAOYSA-N 493.470 6.698 30 40 JKEB biogenic N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)OC1CCCCC1 2064061 UAABWCYKIDLUHY-UHFFFAOYSA-N 463.002 6.909 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@H]2C)C3=O)cc1 2138290 MVOWDVGRPYHNQK-VHQYDUIRSA-N 454.478 5.376 30 40 JKEB biogenic O=C(C1=C2SC=C(c3ccc(Br)cc3)N2CC1)c1cncc(Br)c1 3264608 OVKAUAIVGAMWPZ-UHFFFAOYSA-N 464.182 5.452 30 40 JKEB COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 3666723 KZTHAXPIIOBODW-FQEVSTJZSA-N 499.380 5.179 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccc(C#N)cc1 9197458 DEXAVYNRJJMLQE-VFLNYLIXSA-N 488.802 6.620 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 9271544 WAOSIAWYEIZFFN-LJQANCHMSA-N 483.387 5.812 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1cccc(OC)c1 9327804 HOHONCBSNRRDSC-UHFFFAOYSA-N 487.423 5.250 30 40 JKEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1 9380110 TUTYXHSZWPCUBQ-LJJIPZOBSA-N 460.327 5.632 30 40 JKEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 9413141 DVDCVIHENVMENX-QHCPKHFHSA-N 497.378 5.954 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 9413367 GSMQGGHHKSHJQW-VOIUYBSRSA-N 497.576 5.414 30 40 JKEB CCOCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Br)c2)S/C1=N\c1ccccc1 9720654 DLBWNMCRKRYEAH-NSMLSGJHSA-N 481.799 5.449 30 40 JKEB N#Cc1ccc(CSc2ccccc2C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 9958485 QHEHZAFREWSEPG-UHFFFAOYSA-N 487.606 5.156 30 40 JKEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Br)ccc2OC)C3=O)c1 11869483 WTBUZNWYHHIVHS-UUYOSTAYSA-N 481.298 5.302 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1Cl 12617619 SHQRLRRCKGTLRK-UHFFFAOYSA-N 498.910 5.263 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)nc2sc(CC)cc2c1=O 13109785 BEVJIOWCTIWDFA-UHFFFAOYSA-N 481.618 5.728 30 40 JKEB CCCCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S 97946679 XGQWBIZUEUGWQR-HKWRFOASSA-N 496.658 5.380 30 40 JKEB CCCCCCCn1cc(OC(=O)CCCCC)c2c1nc(CCCCC)n1c3ccccc3nc21 97956286 YOXZJFDPXBBGRS-UHFFFAOYSA-N 490.692 8.026 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccccc4Cl)c3C)C(=O)N=C2S1 97964960 FVCXNIOOYBTHRJ-XIFKCTFISA-N 482.053 6.727 30 40 JKEB CCCCC(=O)/C(C(=O)OCC)=C1/Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 100218372 XNGRKGRQPUIADM-CYYJNZCTSA-N 454.570 5.528 30 40 JKEB Cc1nn(-c2ncc(-c3ccc(Cl)cc3)s2)c(O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N 100553775 FPGNZUBEOPRKFS-OAQYLSRUSA-N 480.380 6.112 30 40 JKEB COc1ccc(CC/N=C(/C)c2c(-c3ccccc3)[nH]n(-c3nc4ccccc4s3)c2=O)cc1 101155715 ORDKRORIMRTEKK-VEILYXNESA-N 468.582 5.503 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccccc1C(=O)O 104374398 JUOFFEWKVXMSQV-FAJYDZGRSA-N 475.743 7.444 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccccc1 106708762 GDYILRJCRUNHCK-ONUIUJJFSA-N 485.605 6.548 30 40 JKEB C=C(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@@H]5O[C@@]54[C@@H]3CC[C@@H]2C1 118930146 NBLRISMPFJBPGB-PCEJNDNOSA-N 452.591 5.385 30 40 JKEB C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc12 253612080 NSNOOXWSDJFPSY-OODGSPOSSA-N 486.656 5.941 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 408739002 RBXMVCVNOARSHR-XKZIYDEJSA-N 452.938 6.258 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)cc1 408756545 SQCWLXCLSJMXOR-TURZUDJPSA-N 477.633 7.215 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2ccccc2OCc2ccccc2)sc2c1CCCC2 408767913 AJBITLISMFJSTQ-UZWMFBFFSA-N 480.633 6.887 30 40 JKEB CCOC(=O)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408848063 YASWHGRLXPXOGR-ABWHLLFBSA-N 494.613 6.413 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3cccc(C)c3)c3ccccc23)S1 408872390 MLDGBJQAQXWTEJ-YUMHPJSZSA-N 481.621 6.515 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)S1 408881240 IMXWULROEDKLQK-YSMPRRRNSA-N 467.594 6.207 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(C)cc1 408910122 WIMYODAXSAHWTG-KBYIAWMASA-N 453.567 6.070 30 40 JKEB C#CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1Br 408942399 QPGUUYZULXKAQA-KZCOLGKUSA-N 497.436 7.347 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1Cl 408982426 DMWZRYYFOBTHKU-VULFUBBASA-N 463.946 6.137 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccc(C)cc1 408983659 NEEAKQNOFWWSSF-ITYLOYPMSA-N 480.564 5.531 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OCC)c1OCc1ccccc1 409041775 JRGXAMKUPWZUQS-YNFMAFFXSA-N 478.408 6.107 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br 409088805 YHDLJWQUNCBPRQ-ZROIWOOFSA-N 463.125 5.121 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(OC)c1OCc1ccc(F)cc1 409208388 BHYFNCKCLPDBPU-BEJYLZJOSA-N 482.621 6.231 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCc1cccc(Cl)c1 409212993 RWUODBGLVQXMRF-AFUMVMLFSA-N 491.756 6.673 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)cc1C 409214557 YEMRACSYZNMUEH-DHRITJCHSA-N 473.208 7.158 30 40 JKEB COc1ccc(/N=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)cc1 409216460 LHSMOGUXARADGD-DHRITJCHSA-N 491.300 5.777 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OC 409295700 FRBNCTSJYNDPMX-UHFFFAOYSA-N 484.394 5.496 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C)c2ccccc12 409337193 XEGYGHORRZONRZ-AWEZNQCLSA-N 451.368 5.355 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(OCC)c1OC 409350671 RZVAGPRILPRAPO-CPNJWEJPSA-N 489.018 5.022 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409362254 SXZZTNCSJOKAPA-UHFFFAOYSA-N 493.032 6.197 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@@H]3CC[C@@]12C 504008565 PZYWOHJGXDTOSP-UFQCHTFISA-N 482.793 9.418 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc1OC 883211 SCOMXXQNQUNAMJ-CHJDUVSTSA-N 468.597 6.807 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1F 1462455 YCRHZVWPEHEQGU-UHFFFAOYSA-N 462.473 5.182 30 40 JKEB N#Cc1c(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)nn(CC(=O)O)c1=O 1612676 MBUITOGHNBPJGL-UHFFFAOYSA-N 469.111 5.147 30 40 JKEB CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2281376 YAULMDJBESLTBO-NRFANRHFSA-N 499.942 5.206 30 40 JKEB Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1cccs1 2425877 POYNKVZSPMBWHH-JVWAILMASA-N 468.586 5.437 30 40 JKEB Clc1cccc(Cl)c1/C=N/c1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@H]2c1ccccc1 2905057 OAOFQPJDOXXYKD-KIRHIKKQSA-N 497.469 8.622 30 40 JKEB CCCOc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4067188 KDEXRJJCCMABDU-HHHXNRCGSA-N 473.613 5.865 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2c(C#N)c3nc4ccccc4nc3n2[C@H](C)c2ccccc2)cc1 6101677 RTTVWSABKDOCDY-GOSISDBHSA-N 467.554 5.175 30 40 JKEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 6443225 QPQBKTJRVDDERQ-UPCLLVRISA-N 461.612 5.513 30 40 JKEB CCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 8443874 HOSPRZOMCDEEJF-HSZRJFAPSA-N 472.507 6.181 30 40 JKEB O=C(Nc1nc2ccc(Cl)cc2s1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 8455906 BXFNLSRSGWFBHQ-UHFFFAOYSA-N 492.697 5.787 30 40 JKEB Cc1ccsc1/C=C/C1=Cc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C#N)C(C)(C)C1 8670525 DYRANOVEYJCRQD-SNAWJCMRSA-N 482.660 5.199 30 40 JKEB aggregator COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccccc1Cl 8833796 JBXPCSSAGPRDHZ-HYARGMPZSA-N 450.947 5.819 30 40 JKEB COc1ccc(Nc2nc(N/N=C/c3cc(Cl)ccc3O)nc(Nc3ccccc3)n2)cc1 8872847 KPOUHQFJDIFEDM-AFUMVMLFSA-N 461.913 5.172 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9007950 YZYWMEPGFDERML-FQEVSTJZSA-N 462.552 5.458 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1cccc(Cl)c1 9113793 XGVRNXIZBHPKRH-AREMUKBSSA-N 456.973 6.793 30 40 JKEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 9264353 YDYYGRJWJXUCFF-WHLCRQNOSA-N 480.520 6.096 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1C[C@@H](C)C[C@H](C)C1 12537703 CKLNJAHNCYTPAQ-SFTDATJTSA-N 476.646 5.307 30 40 JKEB CCCCCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1 12616556 GSHKDWSHZQKFIW-UHFFFAOYSA-N 482.053 6.218 30 40 JKEB CCOc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 12861956 CAGWOFAAKYYACF-HHHXNRCGSA-N 457.530 5.297 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(Cl)c2C)c1 12940124 QYJJWZRSMFEYSK-UHFFFAOYSA-N 475.397 5.935 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC 13568658 RVFWRDNCDSWGBC-JMQGSBJISA-N 456.542 5.692 30 40 JKEB C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)C1=O 13939716 PEDGFKAAZMIEKQ-UNOMPAQXSA-N 490.350 5.235 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1ccccc1OCc1ccc(Cl)cc1 14010271 IFZHKCMJPVHEKF-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB CCc1ccccc1NC(=O)c1c(/N=C/c2ccc(OC)cc2)sc2c1CC[C@H](C(C)(C)C)C2 15946484 QXQPJCRHYMUQOH-SHEHFHRDSA-N 474.670 7.473 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccccc1 16945003 CEGNZMRYZYVPJT-CCLHPLFOSA-N 453.498 5.515 30 40 JKEB CCOc1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 18197558 YFLPAOFLOIYWEN-QUGAMOGWSA-N 461.583 6.122 30 40 JKEB COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1 18197958 HUPDMEGEXFQICO-SIBVEZHUSA-N 484.581 5.343 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccco3)CC2=O)N1 20058965 HMXXKGXQWCLJMB-SSOJOUAXSA-N 473.960 5.637 30 40 JKEB COc1ccccc1CN/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 20761538 ITAHCUSDAUPDTD-KKMKTNMSSA-N 479.791 6.367 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2[N+](=O)[O-])cc1 22529860 TUXCBATVYKNSCG-WXTAPIANSA-N 450.498 5.669 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(F)c1 25181565 QDLWXUWXZKTSRP-AREMUKBSSA-N 496.623 5.705 30 40 JKEB CCN(CC)c1nc2c3c(nc4c(c3c1C#N)C[C@@H](c1ccccc1)O4)NC1(CCCCC1)N2 25703054 WVRTYFHLYZCUKN-FQEVSTJZSA-N 454.578 5.522 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cccc(C(F)(F)F)c1 33897358 WMYJGSHJGIQUCU-MQXLDCHVSA-N 479.549 6.098 30 40 JKEB CCCCCCCCCCCC[C@@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1 36126886 KLBJRPVUPJXXCM-YTTGMZPUSA-N 460.750 8.714 30 40 JKEB in-man CCCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 51366981 UERXLIRAJGJPEI-IZNZCJHFSA-N 488.451 5.790 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/C2=N[C@H](c3ccco3)[C@H](c3ccco3)S2)cc1 59461385 GUSSJHUXAOBGJB-SZCPUGKMSA-N 462.958 7.109 30 40 JKEB Cc1ccc(NC(=S)N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)c(C)c1 95951017 QDRHTTZOYBRNNX-RUZOCDLKSA-N 481.065 5.693 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 102926248 NCCKBFHOWRJNBX-IUKMQXEJSA-N 482.492 5.410 30 40 JKEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(Cc3ccc(C)cc3)C2=O)cc1OC 102962107 IZJXXOWZBLYUDN-MLNTVTBVSA-N 489.597 5.173 30 40 JKEB CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 118918544 GFSADSWYLWESJW-YVBNVJAJSA-N 453.667 5.862 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccccc1C#N 408590811 IAUKKZPIXWWLBL-LGJNPRDNSA-N 496.317 5.367 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(Cl)cc1Cl 408749630 ICDRCGWJOSOJEI-GATIEOLUSA-N 461.305 5.720 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3)S2)cc1 408762735 FYAIEXQDENJPKW-MTJSOVHGSA-N 483.376 6.413 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 408781395 CUQGFBXSPPKNLI-UKWGHVSLSA-N 487.368 6.201 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(Cc2ccc(C)cc2)c2ccccc12 408787629 CVTLCEAMEZRVAL-MHZLTWQESA-N 474.560 5.739 30 40 JKEB Clc1ccc(COc2ccc3ccccc3c2/C=N/N(c2ccccc2)c2ccccc2)cc1 408813015 CTTYPUNIBALLCN-RUMWWMSVSA-N 462.980 8.244 30 40 JKEB CCn1c2ccccc2c2cc(/C=C3\S/C(=N\c4ccccc4)N([C@H]4CCCC[C@@H]4C)C3=O)ccc21 408852097 IDDLWIOUBGTASV-YXFNCDHYSA-N 493.676 7.997 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)c(C)n1-c1ccccc1 408862560 GKZWRYLZANYHBD-DJCPGJEQSA-N 469.654 7.277 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccccc1 408869059 PCEOTZGOHNQUEI-CWIWSTDYSA-N 450.560 5.333 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1OC(=O)c1cccc2ccccc12 408894115 JDWHTZHPBHOBPS-ULJHMMPZSA-N 450.519 5.951 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccccc1 408901462 FKFNPWRHXZRXIS-XIEYBQDHSA-N 487.646 6.799 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1cccc(F)c1 408913679 MXDUXBBNHMFTOY-UHFFFAOYSA-N 481.317 6.029 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(C)cc4)c(OC)c3)S2)cc1 408950905 GSTXZTMEQKTRJO-PCLIKHOPSA-N 474.582 5.873 30 40 JKEB C#CCOc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 409046071 IHJHMMGDVDHODT-UHFFFAOYSA-N 472.412 5.979 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(OCC)c1OC 409159793 USQBKNRLJSNSNU-HYARGMPZSA-N 480.586 5.114 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O 409160664 VPMZDNNABPTPIY-YUMHPJSZSA-N 476.557 6.527 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1cccc(C)c1 409239871 RFZPVUFCTWIYNR-MFKUBSTISA-N 493.028 6.826 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)CC 409331977 FJPDQIKRIYOIOG-QGZVFWFLSA-N 499.453 5.627 30 40 JKEB CCN(CC)c1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1 409381521 HLTRBRZCJYSSTM-LQKURTRISA-N 453.945 6.093 30 40 JKEB O=C(COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccccc1F 1531384194 FBUIXJBDMZMUTK-FDAWAROLSA-N 492.510 5.102 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccccc1I)Nc1ccccc1N2 1077686 OWCDHNYCVJYFPN-QKFKETGDSA-N 498.389 6.332 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 5918738 RDFDYWZONGASSH-PPHZAIPVSA-N 498.579 5.362 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccccc1 6196159 YTQDCLFBKPVEKC-AREMUKBSSA-N 481.548 5.406 30 40 JKEB Cc1cc(C)c(C#N)c(SCC(=O)N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2ccc(F)cc2)n1 8450694 ZCFNOLRWMIGGPN-BKMJKUGQSA-N 470.573 5.352 30 40 JKEB COc1ccc(Nc2nc(N/N=C/c3ccc(C(C)(C)C)cc3)nc(Nc3ccc(OC)cc3)n2)cc1 8970038 GWUPAPIWFPINHM-RDRPBHBLSA-N 497.603 6.120 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(Cl)cc1 9271400 SAZHZBBCFFAETQ-HOGKFDNTSA-N 491.415 5.156 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1c(F)cccc1Cl 9332817 HHVCWYJASYOLDX-AREMUKBSSA-N 474.963 6.936 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9379979 CPPUEPINZYKSJJ-OAQYLSRUSA-N 471.494 5.296 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 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WTXNXKSXNJECHH-FSHSRKBTSA-N 492.988 5.461 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(Cl)cc1 32611900 MEVFPHZKNGDESP-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1C(C)C 33552688 WFIRKXIVVZKRQA-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1 35981162 MILXDAKWVSPOIY-JSXNVLRUSA-N 484.423 6.697 30 40 JKEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2Cc2ccc(F)cc2)cc1 55211098 IXQGKYFEUXJKJH-ZAROTGLESA-N 497.979 5.648 30 40 JKEB COc1cc(Br)cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)c1O 59224171 OZBCXTFMRAMYBG-UUASQNMZSA-N 453.745 5.017 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S/C(=N/c2ccccc2)N1C1CCCCC1 83308361 FHOGGVMUNIATCL-TUPPSUEGSA-N 497.447 8.190 30 40 JKEB CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](O)c1ccccc1 100708221 YMVWORYGRSZHAY-FTJBHMTQSA-N 483.630 5.124 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 101294476 XNYJHIDKSMVMRK-ZHHPLPSFSA-N 486.549 5.643 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102524546 OSKMYLZLDQOGSL-ZHHPLPSFSA-N 462.933 5.146 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102712024 XTQDXSGRHBNRHI-NHFXJNLRSA-N 473.312 5.315 30 40 JKEB CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 104258090 RDPCDFXVFXTFRK-KTKRTIGZSA-N 476.701 9.117 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 107959871 REHAMSGPXOMQNP-QFIPXVFZSA-N 469.054 6.235 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C(=O)N1CC 108258256 HMDNEMVHSHTENC-BFZMTNHXSA-N 457.621 5.045 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccnn5C5CCCC5)C(=O)[C@@]4(C)CC[C@@H]32)C1 225597179 IUQOQCYGGODQPC-WYNAKUBUSA-N 476.661 6.455 30 40 JKEB C=CCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)c2ccccc12 225917903 OXZMWQGRRHKCPI-UHFFFAOYSA-N 493.428 5.791 30 40 JKEB C[C@H](CC[C@H](O)C(C)(C)O)[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 255281715 XRNFKNZQPAWPQL-YFFZAEHLSA-N 474.726 5.824 30 40 JKEB biogenic,in-vitro Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408588554 BURPGYCLEVRPSI-HNSNBQBZSA-N 463.625 6.984 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408896309 KHIPNZLIEGUVRG-UHFFFAOYSA-N 488.024 5.587 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S/C1=N\c1c(C)cccc1C 408907623 OCFFYTZVKMPWEB-VEDQWSTJSA-N 487.581 6.415 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccc(Br)cc2/C=N/c2ccc(N3CCOCC3)cc2)c1 408930669 AKOSSXUDAMJSQP-WGOQTCKBSA-N 496.361 5.524 30 40 JKEB Brc1ccc(COc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408932462 XGUSVRVCOOSZFQ-YZSQISJMSA-N 451.364 5.615 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=Nc1ccc(Br)cc1 408960421 LOPDRJGEOYIWMY-XOLKAKTPSA-N 470.436 5.982 30 40 JKEB Fc1ccc(COc2ccc(Br)cc2/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 409040260 HPHAZBLJAPFADL-PZOKPFNQSA-N 491.176 5.881 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)o1 409076253 AGNXEPRVGLYHPJ-PRBMPNCTSA-N 481.662 6.612 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1ccc(F)cc1 409087882 UUOIFCAZQJRWJQ-JLPGSUDCSA-N 457.501 5.876 30 40 JKEB CC(C)(C)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409280378 JXXMFIKQZLHZHB-UHFFFAOYSA-N 462.550 5.660 30 40 JKEB CC[C@H](C)Oc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409300413 WJZRQAROUHAKTR-LBPRGKRZSA-N 493.199 5.289 30 40 JKEB CC[C@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl 409319294 DAKAWUPNUHOWPO-GJZGRUSLSA-N 490.829 6.385 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409325335 YBJWZKUAYGXSRR-AWEZNQCLSA-N 495.333 5.723 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C(C)=O)c2ccccc12 1531245053 LDGWALAOCUCQQW-JUCPORTRSA-N 479.378 5.478 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531384248 YEHJVUAGXVCOPG-NEZLHVBRSA-N 466.368 6.430 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 2332243332 HXWLKAXCQLXHML-ATTKVSNFSA-N 472.710 6.062 30 40 JKEB COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1O 662448 KLQKXKVYIHFCOI-HHHXNRCGSA-N 468.553 5.854 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 703148 QCPKQGCRMDOFFL-SFHVURJKSA-N 486.336 5.682 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 2073995 GRHSHDFPELOCEA-RBTNQOKQSA-N 489.612 5.717 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(Nc3cccc(Cl)c3C)=NC2=O)cc1OC 2176009 NXPSVNMIXXWMPB-WQRHYEAKSA-N 491.794 5.514 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cn(Cc2ccccc2)c2ccccc12 2188870 GWGPSYLRSDULOF-XIFFEERXSA-N 482.627 8.152 30 40 JKEB CCOc1ccccc1C(=O)NC(Nc1sc(C)c(CC)c1C#N)(C(F)(F)F)C(F)(F)F 2284109 REAFYAVGDLLQMI-UHFFFAOYSA-N 479.446 5.552 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 3113168 ACIDHFLCOZVYJT-YSURURNPSA-N 462.130 7.020 30 40 JKEB C=CCn1c(SCCCC(=O)Nc2c(C)cc(C)cc2C)nc2sc(C)c(C)c2c1=O 3452231 BGJNDOAGKUJVPP-UHFFFAOYSA-N 455.649 5.697 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 8817359 HSBXVNFBXOKTNJ-OAQYLSRUSA-N 460.511 5.379 30 40 JKEB COc1cc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)ccc1OCc1ccccc1Cl 8820849 KIKZTLFLPFNMQM-XKZIYDEJSA-N 468.937 5.958 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C)o3)sc2c1 8827742 RTYGGHZTPQXIIP-NRFANRHFSA-N 462.502 5.682 30 40 JKEB COc1cc2c3c(c1)[C@](SC(C)=N)(C1=C(O)CC(C)(C)CC1=O)C(=O)N3C(C)(C)C=C2C 9124271 FCYHBHXMJSYNLP-VWLOTQADSA-N 454.592 5.364 30 40 JKEB COc1ccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2)cc1 9235404 MPDREJANVMTVMH-OAHLLOKOSA-N 481.647 5.295 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9275689 FVSFMAZXOIGTEW-NRFANRHFSA-N 471.494 5.296 30 40 JKEB O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 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463.580 5.164 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3)nc(O)c21 17242404 NLJNMAGBMZMXKI-NRFANRHFSA-N 473.598 5.684 30 40 JKEB O=C1C2=C(Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H]2c2ccc(Br)cc2)c2ccccc21 18195575 DYRAIOOVVIERSZ-LJQANCHMSA-N 470.326 5.093 30 40 JKEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3cc(Cl)ccc3C)S2(=O)=O)cc1 20575693 DUXNSIMXZWUNEU-NDENLUEZSA-N 458.992 5.505 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c1C 25391223 PORHHVRMCYWOKM-UHFFFAOYSA-N 497.546 5.927 30 40 JKEB Cc1cccc(-c2nnc([C@@H](C)OC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)o2)c1 26462320 FLWSNMDPZWRGHM-GOSISDBHSA-N 498.564 5.566 30 40 JKEB CCN(CC)C(=O)c1ccccc1C(=O)Oc1ccc(/C=N/c2ccc(Br)cc2)cc1 28465104 DAOSNSJLBMIZCC-WPWMEQJKSA-N 479.374 5.901 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 33904142 IJCFZRXGVCBZLE-JXAXBCJLSA-N 456.036 6.647 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 35124869 PFVJTSVWDVNFRP-HNNXBMFYSA-N 461.418 5.863 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1cccc(C(=O)O)c1 35656387 VPRKLWVNOXBCLS-UHCYRAGWSA-N 452.919 5.922 30 40 JKEB O=C1/C(=C/c2ccccc2)CCC[C@@H]1[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 55103863 ITHYDABYXATOJU-YSPZHJIUSA-N 457.957 5.527 30 40 JKEB C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 59596952 ZQAWSUUZYBAOEK-JMGYQRAPSA-N 483.951 7.371 30 40 JKEB COC(=O)c1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(C(=O)OC)cc4)cc3)cc2)cc1 96310122 JZARSHGHAPQOOY-GKTLAHRSSA-N 476.532 6.428 30 40 JKEB CCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCC)cc2)cc1 97949794 DMDAYNGTSUBDFF-UHFFFAOYSA-N 452.635 7.588 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)C(=O)Nc1nccs1 100097172 PAMBTIYQFRVILZ-BPDROILWSA-N 493.466 6.930 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C2C(=C\c3cccc4ccccc34)\CCc3ccccc3\2)c([N+](=O)[O-])c1 100238143 NKTZDNMXXDMMGF-ODRMRPQCSA-N 464.481 6.502 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2c1CCCC2 100406588 RIKIGWGXEJNUTI-BVMLUPFRSA-N 498.526 7.179 30 40 JKEB CCCCCCCCCCCCCC(=O)N[C@H](C(=O)OCC)[C@H](O)c1cccc([N+](=O)[O-])c1 100538219 UTGOKSDBEANMKG-BJKOFHAPSA-N 464.603 5.377 30 40 JKEB CCCCCCCCCCCCCCCC[C@H](CC(=O)NC1=NN(c2ccccc2)C(=O)C1)C(=O)O 102054160 OHZRUCGXRYGOQN-XMMPIXPASA-N 499.696 6.815 30 40 JKEB CCCCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 102561976 ZOMBBHKZVMZBKQ-UHFFFAOYSA-N 482.890 7.530 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102704088 DFQPGLJOBKHXSB-ZHHPLPSFSA-N 460.530 5.306 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccccc3F)sc2c1 102864058 STRWNWTVLUBCAL-OBVHCKHUSA-N 462.502 5.580 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 104230140 YNBIORGPLMXQAQ-CZNAVJSXSA-N 493.644 5.786 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C#Cc2ccccc2)OC(C)=O)C1 118914943 GUVMUMWXSXVALS-WGXNIPJUSA-N 476.657 6.314 30 40 JKEB Cc1cc2c(cc1/C=C1\S/C(=N\c3cccc(C)c3C)NC1=O)[C@@H](C)CC(C)(C)N2C(C)C 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AKFGFBZQCNLRST-PBBNMVCDSA-N 497.591 5.782 30 40 JKEB C=C(C)Cn1c(SCCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2262213 ZNNZUBMLHRQYJD-UHFFFAOYSA-N 456.655 6.579 30 40 JKEB CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc21 2425235 BFAXSPYUTZSHMH-UHFFFAOYSA-N 454.571 5.499 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C#N)C1 2741999 QGRRVZOGVFKQPW-IBGZPJMESA-N 465.622 7.238 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccccc3C)c2C#N)cc1 6246550 YJBKCUHTVDDMJX-NRFANRHFSA-N 463.606 7.023 30 40 JKEB N#Cc1ccccc1COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1Br 6446049 JPNGADBXSNEISU-UHFFFAOYSA-N 492.398 5.744 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O 8438438 QJMXVGZPGNASJP-UQQQWYQISA-N 486.637 6.509 30 40 JKEB CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c1 8445999 KFVKWUZAMZMEDR-UHFFFAOYSA-N 498.007 6.874 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1C 8915085 AXNDEGQNWJVXIV-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1 9353325 WNJSPXHCVBTRFX-GOSISDBHSA-N 481.486 5.188 30 40 JKEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc(Cl)c(Cl)c1Cl 9469805 XYADNZKUBJWDAW-FSJBWODESA-N 461.802 5.053 30 40 JKEB COCCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 9720405 QKTWMFYAMFOUMS-QHCPKHFHSA-N 470.038 5.477 30 40 JKEB CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3c(Cl)cccc3Cl)S2)cc1 12042404 VCTNAOGFYATQEW-YYHBXHNPSA-N 478.445 6.117 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(SC)c2)ccc1Cl 12681933 TXOSDDKOZHLROG-UHFFFAOYSA-N 473.019 5.696 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\[C@H](C)c1ccccc1 13286181 TWQUMBITKRBWQO-MYVWNVGNSA-N 458.052 6.544 30 40 JKEB CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1 13568505 MVXAVWCZCIWJBG-GDJIYFAZSA-N 453.542 5.461 30 40 JKEB O=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1cc(F)c(F)c(F)c1F 15906702 JNPVMQALFUXQPY-UHFFFAOYSA-N 488.336 6.316 30 40 JKEB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 15911945 TZFOBZXWSOLMSN-XMMPIXPASA-N 462.933 5.438 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC13CC4CC(CC(C4)C1)C3)[C@H]2c1ccccc1 18283913 GHJRSVXUXSRDAC-WGEKEBQTSA-N 495.667 6.981 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 20058110 VBYYTFZTUAOOMF-HRFSGMKKSA-N 457.570 5.543 30 40 JKEB Clc1ccccc1/N=C/c1ccc(OCc2nc(Cl)c3c4c(sc3n2)CCCC4)cc1 28219453 ZINLZOOTZXOATJ-UVHMKAGCSA-N 468.409 7.207 30 40 JKEB COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])cc1 33745014 ZHLDWNNRDHFVBM-SWGQDTFXSA-N 460.486 5.128 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N\NC(=S)Nc3ccccc3)c2C)ccc1I 36476572 MXKALCDXTUREKU-QRVIBDJDSA-N 488.398 5.328 30 40 JKEB O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C(=N\c2ccccc2)N1C1CCCC1 40486335 DQKWFNFKKHWAJL-BIEDDHLVSA-N 489.040 7.466 30 40 JKEB CCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 51366920 WZMLRHOGDCCBTN-VBFAIDSNSA-N 474.424 5.400 30 40 JKEB Cc1ccc(/C(=N\C(=C\c2ccccc2)S(=O)(=O)c2ccccc2)Nc2ccccc2)cc1 57291946 PVYYVQDVJSXSAE-MEFGMAGPSA-N 452.579 6.326 30 40 JKEB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cc(Br)c(N2CCCC2)o1 59248874 OTDXLEYVMYSLRR-GDNBJRDFSA-N 497.212 5.296 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc(Br)c2)no1 101100196 OSDSMGHRJUEMTM-SELCWUDQSA-N 473.710 5.025 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 102144797 AVTDYUTWEAXYHQ-ILRPLKKTSA-N 496.032 7.356 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102802786 MJCAWNYYDCSLIU-NXLSWJSLSA-N 456.542 5.010 30 40 JKEB C=CCN1C(=O)/C(=C2/C=Cc3cc(C)ccc3N2CC)S/C1=N\c1ccc2c(c1)OCCO2 103503466 CCMYZJSFBBWTHX-YOCGTKQSSA-N 459.571 5.280 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1 139139990 DQTOPZJIKKDQLU-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB N#Cc1c(-c2ccc(Br)cc2)nc(SCc2ccccc2)n(Cc2ccccc2)c1=O 226761240 WCSSZEDBXJJWOH-UHFFFAOYSA-N 488.410 5.885 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccccc1C#N 408594589 UEEVSRPXKUKITQ-CCVNUDIWSA-N 476.330 5.331 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(Cl)cc2Cl)c1 408702532 IINMBDYFSDWPFY-OAQYLSRUSA-N 478.372 5.395 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(Cl)cc3Cl)c2-c2ccccc2)cc1 408731721 MSCZQQVLMRNBHT-FMFFXOCNSA-N 481.426 9.177 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C/c1cc(Br)cc(Cl)c1O 408741220 KRUQPDFJUKQQMN-WLRTZDKTSA-N 488.588 5.462 30 40 JKEB C=CCc1cc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc(OCC)c1OCc1ccccc1 408744162 XFEKCFRDQXGUFP-YZSQISJMSA-N 452.550 6.683 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 408754573 WKZYIUUZBBXPKH-RQZCQDPDSA-N 494.743 6.707 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(CC)cc4)NC3=O)c2C)c1 408767304 ZBBLKXWOOMYQIH-JLPGSUDCSA-N 473.598 5.725 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1F 408773070 SJFFJHRGYVWPAX-XQNSMLJCSA-N 470.500 5.108 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 408803354 NWWJPRCNFGKTFF-QGOAFFKASA-N 467.308 5.378 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cccn1-c1ccc(Br)cc1 408847823 VUZBTYCBQCPGBT-BOPFTXTBSA-N 493.213 6.438 30 40 JKEB CCOc1cc(/C=N\Nc2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1 408856900 LXFUDAGFSATRKW-QFEZKATASA-N 459.771 6.526 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408872762 IIFZHKZTJLHLTB-XKZIYDEJSA-N 479.489 5.213 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1c(Cl)cccc1Cl 408889531 DTWGFPPHEZAVHF-QRVIBDJDSA-N 499.419 6.781 30 40 JKEB CCCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 408893459 BVSONAFUXBJWCY-UHFFFAOYSA-N 486.450 6.211 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C 408894613 JVCZTUCKZPKLPF-UHFFFAOYSA-N 451.607 5.798 30 40 JKEB CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1O 408936001 JLRNSKLBQGLPKE-VFPNWMIRSA-N 469.541 6.585 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc5ccccc5c4)cc3)S2)cc1 408950839 GMUDDNRXAXFCJQ-OVVQPSECSA-N 480.589 6.709 30 40 JKEB CCOc1ccc2nc(Sc3ccc(/C=C4\Sc5ccccc5C4=O)cc3[N+](=O)[O-])sc2c1 408989893 JHUZBRFOCNCYPT-UUYOSTAYSA-N 492.603 7.084 30 40 JKEB COc1ccc(COc2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)N(C)C3=O)cc2)cc1 409055774 PXKGAFFGOPLRIK-GZFRWTSMSA-N 474.538 5.206 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)C1=O 409073506 PXNAKYUSIURLNL-DEDYPNTBSA-N 474.376 5.649 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 409076990 CDTNJKMACFNFEW-LNIIIOKPSA-N 452.580 5.266 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Br 409091810 RYGLAOXAAWAYAQ-IPLYMLRXSA-N 479.399 6.656 30 40 JKEB Cc1ccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)cc1C 409199718 CWAQANCAUSWBAD-FJEPWZHXSA-N 464.443 7.927 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)SC1=Nc1ccccc1 409235777 BNNNZIZFFZLRJO-MQIBBLKQSA-N 469.585 6.843 30 40 JKEB CC[C@@H](C)Oc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1Br 409244172 YVURRRSZDVJTKV-XNQNREEQSA-N 489.435 6.259 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(-c4cccnc4)c3C)cc12 409287115 YPYBGBPWYWJONE-UHFFFAOYSA-N 489.535 5.503 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409343195 HSNXLYWHMJNXEI-HSZRJFAPSA-N 495.624 5.078 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)cc1 409384481 CLWODGFMRXOKOL-VULFUBBASA-N 450.560 5.660 30 40 JKEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC#N)cc1 1531383898 ARKPMQOZPNQXTG-ZCTHSVRISA-N 473.536 5.256 30 40 JKEB COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC 781236 WXPUMAVDFOCUSY-FYSMJZIKSA-N 497.613 5.087 30 40 JKEB N#Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 865791 WXGRCMIFUXXSRJ-JSGCOSHPSA-N 496.312 5.491 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 2081224 ANKGNHMQUKEIGA-AGJGHCONSA-N 478.617 7.664 30 40 JKEB CCC(=O)Oc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)cc1 2094312 UOLYRJBQJKYQCO-QNQJOHRQSA-N 484.621 7.044 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2sc3c(c2c1=O)CC(C)(C)SC3 2321251 XVLVGPMONVJBEH-UHFFFAOYSA-N 460.621 5.326 30 40 JKEB COc1ccc(O)c(/C=N/c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)c1 3083308 YFUWXTFZXBDYMX-HIUVJMHLSA-N 457.317 5.701 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccc(SC(F)F)cc2)N(C2CC2)C1=O)Nc1cccc([N+](=O)[O-])c1 3295835 SFLAFSMPQZIGGF-SZTNPAGBSA-N 492.529 5.032 30 40 JKEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1 6157126 HFEIGNJNBGRUQR-UHFFFAOYSA-N 485.996 6.680 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccccc1 6196158 YTQDCLFBKPVEKC-SANMLTNESA-N 481.548 5.406 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1Cl 8893511 UTPKHRYQUPMPCE-LJQANCHMSA-N 454.935 5.205 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 9185724 AATLUWVDOJGLFP-LJQANCHMSA-N 459.285 5.081 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1 9241361 CYXPDCORRYXUED-QFIPXVFZSA-N 474.969 6.349 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)NC1CCCCC1)c1ccccc1N2 9264381 CWOAFZZHSOOWRV-DNOBIOAJSA-N 471.557 6.289 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1 9274906 RGGHUAHVGCIAAW-QFIPXVFZSA-N 492.503 5.756 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 9403490 NJWDPXGKZGGISW-SIBVEZHUSA-N 493.600 5.050 30 40 JKEB biogenic C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(OC)c1 9479725 QYSWFVCPMXYVPR-UHFFFAOYSA-N 472.570 5.663 30 40 JKEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9763364 NCVRNTYKRZMTFR-JOGXUEJDSA-N 466.390 5.296 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1 9804794 IAEHHTVHBGGCQC-WRHNGFHOSA-N 482.967 6.734 30 40 JKEB O=C(/C=C1/S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 9892277 VIWRAEWPHFWTEA-MDJVAVCCSA-N 461.974 5.494 30 40 JKEB CCC(C)(C)C1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(OC)cc2)CC1 12601149 QCHSYNSUKPURTE-UHFFFAOYSA-N 488.610 5.799 30 40 JKEB Cc1csc(SCc2ccccc2C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1 12931573 IYKMRJZQSUNXSB-AWEZNQCLSA-N 497.667 5.597 30 40 JKEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1 13881104 OTFMEJCAOVUIIV-NDENLUEZSA-N 452.919 5.752 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671552 UUGPLXQCGDTUNM-UHFFFAOYSA-N 461.957 5.060 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S[C@H]2c1ccc(I)cc1 14671921 DKIZJMLUQCPKTO-FQEVSTJZSA-N 461.368 6.193 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 15011748 RZTYSGIXQUAWOC-ZMOGYAJESA-N 488.609 5.709 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC 15920287 KOAKZCWMFMYTTI-VWLOTQADSA-N 489.568 5.415 30 40 JKEB COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1 15945577 FSFRNXDBSIVUKY-HRJIBFCWSA-N 476.642 6.919 30 40 JKEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 16046100 USYDBVDOYKAKOQ-HJPURHCSSA-N 467.620 5.609 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19867129 ATXFRLZYZPMDET-MUAVYFROSA-N 493.559 5.520 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20232293 OLPBTMQKJSWILP-MUUNZHRXSA-N 498.623 5.276 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)Nc1ccc(F)cc1F 21722735 DNLMAPLSWBGPGQ-RUZDIDTESA-N 465.525 5.645 30 40 JKEB C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1 22255462 AMNQUHCYIXEFBV-UHFFFAOYSA-N 473.960 6.106 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N\c1cccc(C(=O)O)c1 35656754 JNVWSYPOVUSRSL-WSCLTDIXSA-N 492.984 6.241 30 40 JKEB Cc1cc(Br)c(O)c(/C=N/c2c(Br)cc(O)cc2Br)c1 38162488 LIWMOCWRGRRXLP-NGYBGAFCSA-N 463.951 5.444 30 40 JKEB Oc1cc(Br)c(/N=C/c2cc(Cc3ccccc3)ccc2O)c(Br)c1 38162491 FXDASAKPOQBEIO-FSJBWODESA-N 461.153 5.964 30 40 JKEB Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc(Cl)c1 44859268 NUNTXUWYBDAOJQ-QHCPKHFHSA-N 460.965 5.755 30 40 JKEB O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 100480926 DGWWNMQQKYFNES-HXNPFYCNSA-N 473.554 6.792 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc1OC 101014568 WWVGIWSEJLQEDU-WOHXKIKESA-N 479.664 5.745 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102524554 OSKMYLZLDQOGSL-AYWGPLOBSA-N 462.933 5.146 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@@H]3c3cccs3)sc2c1 102714654 BHQRIFQUIKTHRC-MRJHHRETSA-N 476.579 5.555 30 40 JKEB FC(F)C(F)(F)Oc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1/N=C/c1ccc2c(c1)OCO2 102934598 IZRMZVXAVMFWDW-QWYSZQTESA-N 488.393 5.882 30 40 JKEB CC1=C(C(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O 254409971 BHJQVNMWKZBCQV-WXKWYOKBSA-N 498.579 5.921 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12 408542322 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5.214 30 40 JKEB COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccccc1 409403988 OFAPZHNRLKXYFR-UHFFFAOYSA-N 495.966 6.187 30 40 JKEB CC[C@](C#N)(c1ccccc1)c1ccc(N=[N+](O)c2ccc([C@@](C#N)(CC)c3ccccc3)cc2)cc1 575318904 KCEISSDROWQXEU-AJQTZOPKSA-N 485.611 7.943 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2cccc(F)c2)O[C@@H]1c1ccccc1OCC(=O)O 585267714 VTZRAYVUTSHRKG-KSZYUSJVSA-N 480.963 7.121 30 40 JKEB CCc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(O)=NC2=S)cc1 858040 MCRPSUMBNYFEKH-MFKUBSTISA-N 490.588 5.795 30 40 JKEB biogenic CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C#Cc1ccccc1 2054457 VIYZYGGEKVANJN-UHFFFAOYSA-N 454.345 5.345 30 40 JKEB COc1cc(OC)c(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)c(OC)c1 2104312 VHEBCKRGLVYDCW-FONFATMFSA-N 482.508 5.799 30 40 JKEB C=CCOC(=O)c1cc(-c2cc(C(=O)OCC=C)c3c(C)cccc3n2)nc2ccc(C)cc12 2271663 WPZBJQCJCGTGQY-UHFFFAOYSA-N 452.510 5.752 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccc(F)cc4Cl)ccc3C2=O)c(OC)c1OC 2421139 VMQQFGCETNLBPP-YVNNLAQVSA-N 470.880 5.700 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(F)c(F)c1 2625908 SKJZEYYZRIAPFF-UHFFFAOYSA-N 477.536 5.963 30 40 JKEB O=C(Nc1cc(OCC(F)(F)C(F)F)cc(OCC(F)(F)C(F)F)c1)c1cccc(F)c1 3154871 ZQTLDPBGNFZCJJ-UHFFFAOYSA-N 475.307 5.636 30 40 JKEB CNc1nc(N/N=C/c2ccccc2C(F)(F)F)nc(Nc2cccc(C(F)(F)F)c2)n1 6136083 BEYMRSMGCLEHGT-YPXUMCKCSA-N 455.366 5.141 30 40 JKEB CCc1c(C)sc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c1C#N 6821858 QUPRYPCMQCZSJO-UHFFFAOYSA-N 468.551 5.759 30 40 JKEB Cc1cccc(/N=C2\S/C(=C/c3nc4ccccc4n3C)C(=O)N2c2cccc(C)c2C)c1C 8869995 LBGCWGXEYIUQMD-YQMVTHACSA-N 466.610 6.616 30 40 JKEB CC(C)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 9334935 JKGGCHDSQXCXHZ-VWMFKWRDSA-N 463.625 6.134 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 12416381 WFUQZMQFCWZETK-MRDQGFSESA-N 488.584 5.896 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(Cl)cc2)c1 13131929 KUWUYCRBXSUNMO-VLIAUNLRSA-N 474.870 5.375 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13842940 DVDQUWQSJYQXOW-UHFFFAOYSA-N 491.444 6.204 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 13842971 HWVHWPWUMONQEI-UHFFFAOYSA-N 450.608 5.460 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 14117824 VOLMSGSNHJRQEO-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C 16736918 WQDMIDNEBFYGIL-BNCSFYMNSA-N 494.956 5.074 30 40 JKEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1C 16741739 PWIHELOYUVSKOD-FQEVSTJZSA-N 490.512 5.098 30 40 JKEB COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 20058878 NDCFNXWPRJWZPC-CJAUYULYSA-N 471.582 5.152 30 40 JKEB CCOc1cc(C/C(O)=N\[C@H](CC(C)C)c2ccccc2N2CCC[C@@H](O)C2)ccc1C(=O)O 22061183 OBMAZJVHPAVADF-NFBKMPQASA-N 468.594 5.031 30 40 JKEB world N#Cc1c(NC(=O)c2ccccc2Oc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 23153757 DPUNDTGOSJOZNO-UHFFFAOYSA-N 465.578 6.223 30 40 JKEB Clc1ccccc1COc1ccc(/C=N/C2=N[C@@H](c3ccco3)[C@@H](c3ccco3)S2)cc1 59461388 GUSSJHUXAOBGJB-DHZCBHNFSA-N 462.958 7.109 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc(Cl)cc1 83309929 UBNVTJANSXNAGB-JMIUGGIZSA-N 476.816 6.946 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N=C2S1 97964948 GFAXKPFTOGXCQK-KYTOZCRMSA-N 465.598 6.213 30 40 JKEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102492921 DNQPIGDJTCWVBI-MOBKVPTQSA-N 484.533 5.018 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc(OC)cc3)sc2c1 102509722 VPVKPUJSIDCGGP-AYWGPLOBSA-N 486.549 5.330 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 102527840 YACHETDBGNSCMC-MRJHHRETSA-N 462.477 5.509 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102706014 KREPGZNTBVIJMY-NHFXJNLRSA-N 491.550 5.455 30 40 JKEB CCCCCCCN(CCCCCCC)C[C@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 104319382 JTDWRJMFJVNVKD-PMERELPUSA-N 468.125 8.923 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(Cl)cc3Cl)C(=O)N2c2ccc(C)cc2)cc1 208193990 IUXWUYLCHLWJIP-PRGMTJJQSA-N 453.394 7.419 30 40 JKEB CCCCCCCCCCCCS[C@H](CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 222799184 VOVLAPGNGVNAFQ-AREMUKBSSA-N 481.167 8.509 30 40 JKEB COCCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)SC1=Nc1ccccc1 260569371 PSHCLQKGMSSUIJ-VCOIRPETSA-N 496.076 6.612 30 40 JKEB CCCCCCCOc1ccc(C(C)(c2ccccc2)c2ccc(OCCCCCCC)cc2)cc1 261507268 GYJHCTNSYNTKGX-UHFFFAOYSA-N 486.740 9.739 30 40 JKEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1cccc(I)c1 408594049 RSNIKQBZFKFBTP-WSDLNYQXSA-N 475.286 5.158 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1)NCCc1ccccc1 408813337 UBCKEIZDUATTEN-YQYKVWLJSA-N 450.538 5.967 30 40 JKEB COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1OCc1ccccc1Cl 408881803 MSAGEWRKTLKJMO-STZFKDTASA-N 450.947 5.819 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc(F)c1 408892886 KOUOMFHWQLXJSC-UHFFFAOYSA-N 462.517 5.931 30 40 JKEB 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30 40 JKEB Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(CC(C)C)C3=O)cc2)cc1 409091855 SQNQVSOIQMWVTM-ULDKVWMHSA-N 491.056 7.487 30 40 JKEB CCOc1cc(Br)c(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OCC 409242208 VNGVEMGLXJXJGY-WUDIKGTHSA-N 493.398 6.010 30 40 JKEB CC(C)Oc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409286987 RSIHGMHELRQOBL-UHFFFAOYSA-N 492.417 6.279 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1 409302422 DWVFKEMYQIUEST-UHFFFAOYSA-N 482.540 5.814 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409304768 KWCDIGWRJLGDIW-UHFFFAOYSA-N 483.886 6.744 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)O)o1 409308957 ZTOJFIDUPUTLKI-UHFFFAOYSA-N 480.318 5.123 30 40 JKEB C[C@H](C1=C(c2c(N)ccc3ccccc23)CC(C)(C)CC1=O)c1cccn1-c1ccc([N+](=O)[O-])cc1 409334670 LVRQKELIYCROAX-IBGZPJMESA-N 479.580 7.067 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OC 409342863 FQRKHVMKJVTCRF-HYARGMPZSA-N 466.559 5.058 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)cc1 409375534 MGBJHAVQINDOEC-ZMFRSBBQSA-N 471.326 5.465 30 40 JKEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1 1531384269 FWDUCBHUKBNOQR-ZCTHSVRISA-N 491.547 5.542 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 708847 FCIMAGNJPMTITG-YHAMSUFESA-N 489.369 6.157 30 40 JKEB O=C1/C(=C/c2cccc(F)c2)S/C(=N\c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 1004261 MDFHEMANEIADDP-IGYNHCCJSA-N 462.458 5.092 30 40 JKEB COCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)S/C1=N\c1ccccc1 2141746 UCPNLUMDFFZLIH-JUMVDPBBSA-N 462.527 5.204 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(=O)[C@]2(NC(=O)C(C)(C)C)C(F)(F)F 2399241 SRJVVSCDSSVOGH-NRFANRHFSA-N 490.444 5.159 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C\c4ccc(OC)c(Br)c4)ccc3O)nc2c1 3092157 GBNXAXSAXBTEBT-MXAYSNPKSA-N 451.320 6.285 30 40 JKEB COc1cccc(NC(=O)[C@H](OC(=O)c2ccccc2Sc2ccccc2C#N)c2ccccc2)c1 3336630 YUTYNKYESRAOQY-HHHXNRCGSA-N 494.572 6.255 30 40 JKEB C=C1C(=O)O[C@@H]2CC(=C)[C@H](OC(=O)c3ccccc3)CC/C(C)=C/[C@H](OC(=O)c3ccccc3)[C@@H]12 5202233 HJHCKVJSRQVHKT-XXQUUJJHSA-N 472.537 5.222 30 40 JKEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1 8772423 VMPRYBVUKVQBQU-UHFFFAOYSA-N 491.034 5.064 30 40 JKEB COc1ccc(/C=N/n2cc(-c3ccccc3)nc2/N=C/c2cc(Br)ccc2O)cc1 8856874 OSNRWQQUEDHMDV-BOHSUASASA-N 475.346 5.660 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 8996535 JOLBAXNIKYRLCX-XMMPIXPASA-N 486.593 6.666 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccccc1F 9332135 VTEVKPLKNQIQAR-UDNBHOFDSA-N 496.626 7.615 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4C)c3C)C2=O)c2cc(OC)ccc21 9422875 ITBRLINTRAXUNH-VULFUBBASA-N 467.521 6.122 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccccc2)cc1 9506903 GAIVEANIWYQEDR-XMMPIXPASA-N 484.577 6.040 30 40 JKEB COc1ccc(NC(=O)COc2ccc(/C=N/n3cc(-c4ccccc4)[nH]c3=S)cc2OC)cc1 9662354 YIAPUNWTKLJNQH-JFLMPSFJSA-N 488.569 5.130 30 40 JKEB C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9871451 YGYKSSPMFSUMAL-UHFFFAOYSA-N 484.050 5.783 30 40 JKEB CCn1c2ccccc2c2cc([P@@+](Nc3ccc(C)c(C)c3)(N3CCCC3)C(C)(C)C)ccc21 12584877 KBKBAMWZCMKGTE-UUWRZZSWSA-N 472.637 7.911 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nnc1C1CCCCC1 12823612 WQZPAOQBPAODGX-UHFFFAOYSA-N 462.623 5.306 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCCO2 13097591 JNPJAYYTHSNFBH-JXMROGBWSA-N 480.520 5.368 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1O 13476652 WJXRKAYNOVLDGQ-BHGWPJFGSA-N 453.292 5.736 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14133357 GIXIIVROUNOPCN-UHFFFAOYSA-N 477.615 5.206 30 40 JKEB CCOc1cccc(-c2nnc(S)n2/N=C/c2ccc(-c3ccccc3Br)o2)c1 14357129 JDQGQOLKSXCLRU-YDZHTSKRSA-N 469.364 5.537 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2cccc(Cl)c2)C1 15946144 SLEZZPJLYRNDQV-CTOFZRSPSA-N 451.035 7.555 30 40 JKEB O=C(O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(Cc4cccnc4)C3=O)o2)c1 15978685 ZLYWEIVZLOABSE-CSBWODFHSA-N 481.533 5.844 30 40 JKEB N#CCSc1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 17883108 YTFROGULLSVHTJ-UHFFFAOYSA-N 460.588 5.108 30 40 JKEB CN1/C(=C\C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(C)(C)c2ccccc21 22926398 DCIKYJHGVAFXGU-IADYIPOJSA-N 465.641 5.274 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccccc4C)c3C)C2=O)c2cc(OC)ccc21 28182563 QIRQXTFIKMAPQW-VYYCAZPPSA-N 453.538 6.482 30 40 JKEB CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4C(=CC(=O)[C@H]5C(C)(C)[C@H](O)CC[C@]45C)C[C@]3(C)CC[C@@H]12 96023614 VNOKAWVKCFUZGK-PLTMNBINSA-N 456.711 6.319 30 40 JKEB biogenic CCCCCCCN1C(=O)/C(=C/c2c(NCCCCC)nc3ccccn3c2=O)SC1=S 97946825 JAGBWDKNRNEZRH-ZPHPHTNESA-N 472.680 5.468 30 40 JKEB CCCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCC)cc2)cc1 100520112 OLLRCMFFQOOYOW-UHFFFAOYSA-N 480.689 8.369 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3cccc(OC)c3)sc2c1 102533915 ZESMLWLRBZFBDD-MOBKVPTQSA-N 490.537 5.231 30 40 JKEB C1=C(N2CCOCC2)/C(=C2\SC(=N/c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)CC1 102986844 NCJVLFFKSDUQSL-GNEHSDIGSA-N 492.648 6.922 30 40 JKEB O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccccn1 103549415 CRDWPLHVDGFABP-FZYNJZOTSA-N 480.347 5.397 30 40 JKEB C/C(=N\c1ccc(F)c(Cl)c1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 104296350 CXCICJMYLRFSNY-YCPBAFNGSA-N 454.836 6.140 30 40 JKEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccccc1Cl 137386179 VDHILWIGRJEANU-IWIPYMOSSA-N 488.996 5.426 30 40 JKEB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(CC(=O)O[C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)CCCCC1)C2 217385958 CAFLOWWGYFEBFJ-FVAFTIOXSA-N 474.706 5.503 30 40 JKEB Cc1ccc(C2=NN(C(=O)c3ccc(C)cc3Cl)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408564195 WDMIEHXTXFLMRO-GOSISDBHSA-N 496.810 5.729 30 40 JKEB CCOc1ccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc23)cc1 408733569 KOCRIUJLACSKNV-OCSSWDANSA-N 485.992 8.076 30 40 JKEB Brc1ccc(-n2cccc2/C=N\c2ccc(I)cc2)cc1 408806792 BHLKROOWMJGACY-NDENLUEZSA-N 451.105 5.595 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1OC 408945800 XJKQPMQNZFBUEU-PTQFAUSOSA-N 483.011 7.246 30 40 JKEB C=CCOc1c(Br)cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1Br 408982898 ZQYXWQQRNJDVAD-UHFFFAOYSA-N 485.179 5.959 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)S2)cc1[N+](=O)[O-] 408987372 WYCLCJUKJXFUHJ-NDENLUEZSA-N 467.591 6.095 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)c2C#N)C1 409076514 AIIXAKFMNZOTFV-RPCHLKFKSA-N 462.369 5.898 30 40 JKEB CCCCOc1ccc2ccccc2c1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409091191 QHPLTSBKELVSHD-DXJNIWACSA-N 486.637 7.233 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)N2C)cc1 409167597 JHRDSFQABVZLDO-LSRULMOLSA-N 477.498 5.184 30 40 JKEB CCOc1cc(/C=C2\CCC/C(=C(/O)C(F)(F)F)C2=O)ccc1OCc1ccccc1Cl 409178697 HNGYLLVAOPXEKJ-STAWSJIISA-N 466.883 6.829 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2)cc1 409253580 ZWPOAHMOIKNWBZ-FFKKSUQSSA-N 478.642 7.955 30 40 JKEB C#CCOc1c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cccc1OC 409283048 PZAQKTUWYGOOMH-UHFFFAOYSA-N 495.579 5.407 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2O)cc1C(C)C 409292351 DQSGGYNEKWOKRV-UHFFFAOYSA-N 461.949 5.745 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CCCC)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 585267799 RMXVJNOVTLNSMY-PMIMVTRFSA-N 473.009 6.808 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(C)c2)[C@H](C)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O 585268111 WBGPRTVKWUYMHV-FPYUFQSSSA-N 472.581 7.077 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)CC)c(OC)c1 1531297555 HAUIVHLZZSNVLQ-PHTPLWDTSA-N 486.410 5.741 30 40 JKEB CC(C)C[C](NC(=O)OCc1ccccc1)C(=O)N/C(CC(C)C)=C(/O)N=C(C=O)CC(C)C 1560410189 HIVLSQVNRSVPMH-UHFFFAOYSA-N 472.606 5.066 30 40 JKEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(F)cc2)nc1C 702930 OFMIUCZYHCNKRE-HXUWFJFHSA-N 476.485 5.322 30 40 JKEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC 729477 CDMIFFLHUZUSLL-JRPXNJEYSA-N 498.623 6.815 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(C)cc2)cc1 1409567 DOOHCHITPZTKBT-ZTOMLWHTSA-N 452.554 5.924 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 1413446 JPDRBVQYYHSTSR-DEOSSOPVSA-N 474.919 5.781 30 40 JKEB Fc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Cl)c(Cl)c5)nc4c3)o2)cc1Cl 3113778 XEYAYNNIXXJZJT-XKJRVUDJSA-N 485.729 8.605 30 40 JKEB O=P1(N/N=C/c2ccccc2C(F)(F)F)C=C(c2ccccc2)OC(c2ccccc2)=C1 3201831 FVWVYRDHFMCYIT-RWPZCVJISA-N 454.388 6.934 30 40 JKEB CC1(C)[C@@H](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 3947480 MPDGHEJMBKOTSU-WJRUKNCWSA-N 470.694 6.413 30 40 JKEB in-vitro C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H]1[C@@H]2C(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 4804591 XWVYLGXCGJYRQW-ZMQZGATESA-N 499.651 5.135 30 40 JKEB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 6135403 IYKBWDVDFPBUAP-UHFFFAOYSA-N 483.597 5.320 30 40 JKEB O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 8782074 LJGLVBKJLGTYLN-ORBVJSQLSA-N 497.205 7.655 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCCCOc1cc(C)c(Cl)c(C)c1 8875019 GDVGSIHKBQAQIK-OGLMXYFKSA-N 497.979 6.558 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 9177930 WFLXVWCIIIEGFW-DEOSSOPVSA-N 468.578 6.313 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3c(Cl)cccc3Cl)c2C)cc1[N+](=O)[O-] 9196704 HHBQAKNOFSKODB-RPPGKUMJSA-N 489.359 5.610 30 40 JKEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 9312633 DGMHUNDHRAZDEN-AFMDSPMNSA-N 493.600 5.194 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1C 9370551 YFTXGLIWXRIZEG-RUZDIDTESA-N 456.542 5.347 30 40 JKEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 9422841 ZWLUQBPKNFLRHT-RPPGKUMJSA-N 469.493 5.169 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OCc2ccccc2)c1 9553533 DHKPORQZQVMWPT-YJIIWGRFSA-N 468.553 5.497 30 40 JKEB CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(C)cc1)C2 9805272 CHUUUARDBSYSGD-YKGWIAGDSA-N 452.598 7.153 30 40 JKEB COc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)c1 9846363 SWLPPSIBPSLSIU-MLNTVTBVSA-N 473.598 5.288 30 40 JKEB CCCOc1ccc(NC(=O)/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 9892282 IVQYSJAMJHYEEA-UHLYQKDGSA-N 485.609 5.630 30 40 JKEB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCCS/C4=N\c4ccccc4)cc3)ccc12 12542408 WJBYMCAKHODWIW-ZIADKAODSA-N 484.577 5.947 30 40 JKEB CCOc1ccc([C@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1OC 13576690 RXYCSMQYHVTGNB-OAQYLSRUSA-N 489.612 5.751 30 40 JKEB biogenic COc1cc2c(cc1OC)C1=C[C@H](c3ccc(Br)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 13577100 KONZPADOOXXHMO-HXUWFJFHSA-N 494.429 6.106 30 40 JKEB O=[N+]([O-])c1ccc(OCCCOc2ccc(Cl)cc2)c(/C=N/Nc2nc3ccccc3s2)c1 13894365 FLLZLLMUNVMMRO-MFKUBSTISA-N 482.949 6.152 30 40 JKEB CCOC(=O)c1sc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(C#N)c1C 13940875 QINAYDKEMAVTEB-UHFFFAOYSA-N 484.961 5.598 30 40 JKEB C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(Cl)c4)N=C3C)o2)ccc1Cl 16694492 ZNTVTPBOSJQQNE-ZHZULCJRSA-N 481.335 6.402 30 40 JKEB COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(F)cc2)c1 18250722 DJRTZFBDRLDZCA-NGOKVRLYSA-N 456.517 5.755 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)c(OCC)c1 20633501 VWPBEOPJLIXZQP-SANMLTNESA-N 475.589 5.878 30 40 JKEB c1ccc(C(NCCc2c[nH]c3cccc(OC[C@H]4CO4)c23)(c2ccccc2)c2ccccc2)cc1 22521179 QRZGZLKGADHPCU-MUUNZHRXSA-N 474.604 6.070 30 40 JKEB Clc1ccc(Sc2oc(/C=N/c3ccc(Br)cc3)cc2Br)cc1 59248643 VHZZSJNLNJAOTC-UFFVCSGVSA-N 471.601 7.360 30 40 JKEB N#Cc1c(-c2ccccc2OCc2ccc(Cl)cc2Cl)c(C#N)c2nc3ccccc3n2c1N 59639421 KUVMMPQIPBNNCG-UHFFFAOYSA-N 484.346 6.366 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(C)c(Cl)c4)c3C)C(=O)N=C2S1 97964967 FBCHKYNYBASDAH-WTPQPOPRSA-N 496.080 7.036 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4F)cc3)C(=O)N=C2S1 97964978 UUXVVPLUAMZMEO-XNNCMUMCSA-N 478.593 6.384 30 40 JKEB CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 100071957 AIKBNQWTXHLPDH-VWLOTQADSA-N 466.578 5.416 30 40 JKEB CCN1/C(=C2/S/C(=N\CCc3ccccc3)N(C3CCCCC3)C2=O)Sc2ccc(Cl)cc21 102148042 AODZVSVGVAEJLO-CNPBBGJZSA-N 498.117 6.948 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102522567 HKWOZFPXMZSARL-COUQNMRISA-N 472.566 6.256 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1 102706534 WSLFEMFAFGIFHG-YDJIHCHBSA-N 480.998 6.200 30 40 JKEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1C#N 106698012 DVZNJLBFDIVLND-CFRMEGHHSA-N 474.513 5.521 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(C)cc1 408531332 PIYJDFCLYVABOS-IWIPYMOSSA-N 479.001 6.518 30 40 JKEB COc1cc(/C=N\c2ccc(Cl)cc2O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408541591 DJCKAPGDIIXFKT-RHANQZHGSA-N 478.976 6.010 30 40 JKEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(F)cc1 408594138 SMROBHRIYAZCOH-BRJLIKDPSA-N 489.297 5.635 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(C(C)(C)C)cc3)c2-c2ccccc2)cc1 408741277 HXLYPCIUWCYLGU-YRRMYEEHSA-N 498.670 9.258 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N([C@H](C)CC)C1=O 408908617 ASXGYRVFZCVBEE-TVJFRLEWSA-N 458.627 7.340 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C(=O)N1C1CCCCC1 408909897 FKUXDNMCHZQZEM-OQNHBUHUSA-N 465.575 6.103 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C 408914187 OIHGYTOONWJMEA-KCSSXMTESA-N 473.060 7.975 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1OCC 408920476 JBLIDODEZRXJFM-UHFFFAOYSA-N 477.645 6.356 30 40 JKEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1cccc([N+](=O)[O-])c1 408931939 SIQAQKUJUWKYIB-OVVQPSECSA-N 461.518 5.160 30 40 JKEB CCCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3C=CC[C@H]32)cc1 408936627 GZNJTOYYSPACBV-JZUREXBKSA-N 457.017 8.014 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(I)cc3)cc2)cc1 408999371 KQDPCNKJYHLHPY-LPYMAVHISA-N 473.270 5.224 30 40 JKEB CCOC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)cc1 409019895 XVGSMEYSXKXDSF-UXHLAJHPSA-N 488.653 7.204 30 40 JKEB COc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OC(=O)c1ccco1 409051418 ABNVCHNLBOOLJF-VUTHCHCSSA-N 463.493 6.111 30 40 JKEB CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 409058771 SXSWSWMJXQCQDB-UHFFFAOYSA-N 476.444 6.755 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc(C#N)cc3)c2C#N)C1 409076283 AFZSHGTYRIYKOH-CISRBEIWSA-N 453.611 6.972 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 409114756 LAYNCGYLCBQOHV-UHFFFAOYSA-N 459.483 5.503 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1 409201980 PLDOFTRHMZSTPN-AFUMVMLFSA-N 485.880 6.497 30 40 JKEB Clc1cccc(COc2c(Cl)cc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)c1 409211025 MHMPEZOOHXCORI-OKCVXOCRSA-N 482.794 8.769 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccccc1 409232177 HGQQQBSJXHZZAQ-PCLIKHOPSA-N 468.553 5.404 30 40 JKEB CC[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409274975 HBDRGRIBWIDKMC-INIZCTEOSA-N 499.453 5.582 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409295409 OKNNNFFCAIAESI-UHFFFAOYSA-N 499.998 6.052 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2O[C@H](C)CC)cc1C(C)C 409303248 HPRAAIFGCDJQOT-JOCHJYFZSA-N 497.639 6.954 30 40 JKEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409320813 FIVYXXHLYGQCJW-AWEZNQCLSA-N 485.338 5.028 30 40 JKEB COc1cc(C)c(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1C(C)C 1530136599 JGIFCTYOMIXPSM-UHFFFAOYSA-N 450.604 6.341 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c(C)c1 649282 IYAFZTSEKYBYBP-UHFFFAOYSA-N 483.597 5.374 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1OC 729666 CFZKWFHFGHRPIT-WRHNGFHOSA-N 474.988 6.727 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccc(Cl)cc1 958599 RXJMHWXZYCGADM-FQEVSTJZSA-N 478.017 5.916 30 40 JKEB N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1 1388053 SEJZIPXZKJWKOB-UHFFFAOYSA-N 469.897 5.577 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC 1408977 CWADJXVPFHSVNS-CLYVBNDRSA-N 456.542 5.692 30 40 JKEB CCCCOc1ccc(/C=N/n2c(CCC)nnc2SCc2ccc(Br)cc2)cc1 1779090 CTVOGRRJZHQNLB-PCLIKHOPSA-N 487.467 6.347 30 40 JKEB Cc1nc(SCc2ccccc2)c(C#N)c(-c2cccc(Cl)c2)c1C(=O)Nc1ccccc1 2346586 ATEZFQRRSLRVNM-UHFFFAOYSA-N 469.997 7.127 30 40 JKEB O=C(O)C[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 2601009 VMGNIBOYGUIGBR-GBXCKJPGSA-N 475.928 5.177 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O 2772083 QWLYVLAVQBSMRL-GYCJOSAFSA-N 475.566 5.169 30 40 JKEB CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4065133 MKAKNNQSPBLZHN-WRONEBCDSA-N 473.016 7.498 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)c(C)c1 8821031 KZOJHNVCYZYXDT-UDWIEESQSA-N 453.361 6.218 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)c2C#N)C1 8896326 FEQBLNBPPHBVML-NSHDSACASA-N 490.437 6.438 30 40 JKEB COc1cccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)c1 9128923 ZNHJREAMNFIKPS-QFIPXVFZSA-N 457.570 5.496 30 40 JKEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2cc(Cl)sc2Cl)c1C#N 9390678 IRBUCUKOAFMEJH-UHFFFAOYSA-N 451.356 5.868 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccc(C)cc1 9434662 IAXVOFZLLCBKQO-QXNWPYRLSA-N 478.636 7.213 30 40 JKEB O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 12622792 AJUQQLSOJFUABY-ZXVVBBHZSA-N 467.554 6.385 30 40 JKEB Cc1cc(C)c2cc3c(nc2c1)S/C(=N/C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 13562174 WCTDGZSNRFHESO-OESNKQGASA-N 461.587 5.223 30 40 JKEB CCOc1ccccc1/C=N/Nc1nnc(N/N=C/c2ccccc2OCC)c2ccccc12 17418091 DHLMCOWSYCMFJH-XUIWWLCJSA-N 454.534 5.319 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18196962 VBXUEUJHBAUCQS-IZHWHUGBSA-N 451.975 6.377 30 40 JKEB COc1c(Cl)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl 22536036 HMAIHOQBRGRALG-VIFPVBQESA-N 454.404 5.187 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 33930666 QYQMXLBPSRINPT-BYKKXRHASA-N 489.612 5.716 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 38201917 WLFSRGBJHRDROR-XPPYDUCYSA-N 473.617 7.170 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)SC1=S 58822133 DNOSHMUMGPJDQE-UDWIEESQSA-N 480.438 6.358 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(F)c1 59102823 QUZGSIPJHDETOP-HHHXNRCGSA-N 495.635 7.334 30 40 JKEB CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)CC3=CC(=O)[C@@H]12 59779679 QLFHDTVFRVKLCZ-PPXVJYQKSA-N 472.710 5.291 30 40 JKEB biogenic CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(Cl)c(Cl)c1 97400340 VXRVAWSYYFQNHZ-VORAFHTJSA-N 464.443 6.768 30 40 JKEB CCc1ccc(C(=O)/C(=C/Nc2ccc(OC)cc2)S(=O)(=O)c2cc(F)ccc2F)cc1 100026196 OSUPOOKMTUYVAW-HAHDFKILSA-N 457.498 5.146 30 40 JKEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 101294179 SCHHLPYPDPCFTR-ZLYDLHQSSA-N 481.548 5.197 30 40 JKEB CC(C)CCOc1ccc(/C(CCC/C(=N\O)c2ccc(OCCC(C)C)cc2)=N\O)cc1 102074664 WXMAQAYMFCZBMA-CMFFYZNBSA-N 454.611 6.764 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1 102557828 JCABWDSJPKZLJT-MOBKVPTQSA-N 492.959 6.278 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1 102926020 BEOXZIXDNUOTFQ-IUKMQXEJSA-N 490.625 5.009 30 40 JKEB CN(C)C(=O)/N=C1\SC(=N/c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 103711597 ZCBSOWHXFXLHIB-YKAONIRCSA-N 472.530 5.646 30 40 JKEB O=C1[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@]1(c3ccccc3)C=C(c3ccccc3)C(=O)[C@H]21 104145683 ZNSDOHROCTWSCM-YHNFGGNYSA-N 464.564 6.647 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)[C@@H]2c2ccsc2)o1 200767025 RXZWCABGPCMBBF-QGZVFWFLSA-N 456.932 5.696 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)ccc1OCc1ccc([N+](=O)[O-])cc1 408692430 MGTYMRFQGWSEHT-WGOQTCKBSA-N 459.506 5.388 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(C)c2)c(Cl)c1 408791001 ZXOJSLDNEWYTCS-RUZDIDTESA-N 485.967 5.969 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(C)c2)c(OC)c1 408791427 XMKUBZDNXXQIHE-SANMLTNESA-N 481.548 5.324 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(Cl)ccc2C)NC1=O 408858413 SBTFTQHIUCZHFB-ZDLGFXPLSA-N 463.784 5.867 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S1 408883410 PRBXDYXURMTWHM-CFRMEGHHSA-N 475.976 6.682 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N\c1ccccc1 408905703 CQJQZCWIFAJMDU-UINIZAEWSA-N 473.554 6.188 30 40 JKEB C/N=C1/S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C(=O)N1C 408929157 HTDYOBLMXPPRDS-FYCBZXFJSA-N 467.388 5.713 30 40 JKEB CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(OC)cc4)N(CCOC)C3=O)c2C)cc1 408931697 PCOHQQIRWILTJI-BGTPXQLESA-N 489.641 5.916 30 40 JKEB C=CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1Br 409032206 LOSHUQXPGRVUAL-YRNVUSSQSA-N 487.222 5.516 30 40 JKEB CCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)c2ccccc21 409109317 BOXQKITUBRQSTD-UCQKPKSFSA-N 472.972 6.487 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(N=C3C(=O)Nc4ccc(Cl)cc43)c2C(=O)Nc2ccccc2)C1 409113306 FLWSNXFMYJUOEM-HNNXBMFYSA-N 492.044 6.878 30 40 JKEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2cccc(OC(F)F)c2)CC(=O)O3)C1=O 1081801704 NHVWIRPMYWXPCU-IUOVYFEOSA-N 464.420 5.354 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccccc1C(F)(F)F 1531214940 GECGCCOQDHEBOB-GATIEOLUSA-N 452.274 5.358 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(C)c2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037875186 LBOISUFMIICHGF-YLTWVVNKSA-N 459.380 6.047 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O 2037875498 RLOKVUUBDQGIOO-OQGNEYSTSA-N 473.009 6.761 30 40 JKEB CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccccc2)ccc1O 1100577 ZJPAETJNKNSBHC-RUZDIDTESA-N 469.493 5.316 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3ncnc4sc(-c5ccccc5)cc34)c2C#N)C1 2087898 DFSYFMVHIGEUCE-CQSZACIVSA-N 476.652 6.147 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OC 2425192 VVZJDXFKWOWWCL-HSZRJFAPSA-N 474.900 5.165 30 40 JKEB C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)c1ccc(Cl)cc1 2694910 JEAHXTRXZWRETK-UHFFFAOYSA-N 450.951 5.220 30 40 JKEB Cc1c(Cl)c(C)c(/C=N/c2cccc(-c3nc4c(C)cccc4o3)c2)c(O)c1Br 3114160 CZQXCCYFBIFCJU-KBKYJPHKSA-N 469.766 7.292 30 40 JKEB COc1cc(/C=C/C(=O)O[C@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)ccc1OCC#N 3287036 KDFTYUCPBSJGIC-ITMPFJHPSA-N 490.943 5.496 30 40 JKEB Cc1ccc(-n2c(SCC(=O)c3cn(CCC#N)c4ccccc34)nnc2-c2ccccc2)cc1C 3339859 MDZWUGIEKLVGGI-UHFFFAOYSA-N 491.620 6.395 30 40 JKEB O=[N+]([O-])c1ccc(CSc2nc3ccc(/N=C/c4c(O)ccc5ccccc45)cc3s2)cc1 3667264 SHYIUESSEWQUAQ-VULFUBBASA-N 471.563 7.106 30 40 JKEB COc1ccc(/N=N/C(=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c2ccccc2)cc1 3956877 NWLUNGAJUWKHJU-XYZGSBOKSA-N 484.563 7.377 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cc3)[C@H]2c2cccc(O)c2)cc1 5921533 TXYONPUTPBTHIK-QFIPXVFZSA-N 494.341 5.336 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 6137169 JAALSTVHRVYLRH-HSZRJFAPSA-N 450.966 5.591 30 40 JKEB CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)cc1 8722608 AAVCZLJERJWLOA-PPFNPFNJSA-N 499.614 7.807 30 40 JKEB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820989 VCECPKSJYAVNHG-LPYMAVHISA-N 465.361 7.298 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 8888209 CEHTXRPGMGOWEF-VBSVLOKRSA-N 474.771 7.020 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1 9282769 DCCRLASZDYIILK-SXOMAYOGSA-N 484.983 6.826 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9339983 OPLJEWAVOYZCKB-HXUWFJFHSA-N 496.541 5.297 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccc(Cl)c1 9496692 GDUIPOWCTDUYRA-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2OC)ccc1Cl 9664253 WPPSHRIRHJCAPN-UHFFFAOYSA-N 474.941 5.121 30 40 JKEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9763412 KZMLCBUUCYESCO-NMLDKSGZSA-N 488.343 5.488 30 40 JKEB CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc1 9780988 CQMIVNKKEQJAFR-OAQYLSRUSA-N 476.577 5.244 30 40 JKEB C=CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nc2sc3c(c2c1=O)CC[C@H](C)C3 11019763 BTMOTLLPOJYANJ-ZDUSSCGKSA-N 485.034 5.765 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccccc4Cl)cc3)n2)c(Cl)c1 11992462 YRWMOIQXBCINFW-KKMKTNMSSA-N 488.827 7.795 30 40 JKEB N#Cc1c(/C=C/c2ccc3c(c2)OCO3)cc(-c2ccc(Cl)c(Cl)c2)n2c1nc1ccccc12 12529259 RCXIKSXFUNTSNU-FNORWQNLSA-N 484.342 7.232 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1C 13842027 IYBGCMNFAPDWAC-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)SC1=S 13940041 MTTBOIQOTDJUEM-PDGQHHTCSA-N 476.417 5.424 30 40 JKEB CC(C)(C)c1ccc(Oc2ccc(/C=C/C(=O)c3ccc(OC(F)F)cc3)cc2[N+](=O)[O-])cc1 15979669 AUCJJZCIWNZZRA-LNKIKWGQSA-N 467.468 7.182 30 40 JKEB N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1SCC(=O)c1cc2ccccc2oc1=O 16525584 IRMCAFMQINRLRJ-UHFFFAOYSA-N 467.333 6.008 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC 18286114 OHMXCTHUTYFUBL-MYUZEXMDSA-N 471.513 5.592 30 40 JKEB CCCCCCCSc1nnc2c3sc4nc(CC(C)C)c5c(c4c3ncn12)CCCC5 53319280 LRIPAWAJNZIPIF-UHFFFAOYSA-N 467.708 7.027 30 40 JKEB O=C(Nc1nc2ccccc2s1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573765 LRXXUGREWIFGQQ-VIFPVBQESA-N 462.240 5.270 30 40 JKEB CCCCCCCCCCCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 97954688 PGPCDKZFBQNNBQ-VWLOTQADSA-N 459.678 7.786 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1 101170520 NYMKBNPUZUQIKH-GFMRDNFCSA-N 453.673 6.870 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102540670 NYMPRWMTGMDGST-HOGKFDNTSA-N 474.513 5.379 30 40 JKEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 102691109 XOUCRYBNMHUPFC-MOBKVPTQSA-N 492.399 5.405 30 40 JKEB CCCCCCCCCCCCC#CC#CCCCCC#CC#CCCCCCCCCC(=O)O 103000430 LVYICTGJGZTBJE-UHFFFAOYSA-N 478.761 9.077 30 40 JKEB C(=C\C=C\Nc1ccc(/N=N\c2ccccc2)cc1)\C=N/c1ccc(/N=N\c2ccccc2)cc1 104104224 AHKNGFDHCPDDJO-DTLWESOOSA-N 456.553 9.402 30 40 JKEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1 108989657 PMUDWFXSLUAETP-JOCHJYFZSA-N 495.988 5.567 30 40 JKEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccco4)n[nH]3)c2C#N)C1 408581172 HBAPNNCSZPPCPS-ZDUSSCGKSA-N 455.609 5.270 30 40 JKEB CCOc1cc(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccc(Br)cn23)ccc1O 408721599 VKRRYLWNEQEKHI-BRJLIKDPSA-N 482.334 5.333 30 40 JKEB Cc1cc(I)ccc1/N=C\c1cc(C)n(-c2ccc(Br)cc2)c1C 408768276 VQMXJBNVQAHSKG-FMCGGJTJSA-N 493.186 6.520 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccc(F)cc1 408859495 UTJITZSCKJZSJK-MXAYSNPKSA-N 488.313 5.920 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1ccccc1C#N 408872474 DZZNHEJBRPRYNP-QRVIBDJDSA-N 459.502 5.177 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C)cc2)N(CC(C)C)C1=O 408911037 IQLOMUNARJGHHM-GIEPNVOJSA-N 458.627 7.197 30 40 JKEB O=C(Oc1cccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1)c1ccccc1F 408950583 HBVXOEKLYXYXCC-DHRITJCHSA-N 462.462 5.523 30 40 JKEB O=C(COc1ccccc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O)Nc1ccccc1 408964264 QGZZURCIUWHXKA-DEDYPNTBSA-N 498.391 5.903 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409022916 IALAYVSNVWLWKQ-HYARGMPZSA-N 482.558 5.746 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3cccc(O)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl 409091708 TYBGIHHRDSTPHT-QINIYCGCSA-N 469.393 7.124 30 40 JKEB Cc1ccc(COc2ccccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409282292 PJNAZWADELXNFH-UHFFFAOYSA-N 462.347 5.237 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=C/C=C/c2ccccc2)cc1C(C)C 409291347 XFVLGXLBJVKCKF-DTIVZZBWSA-N 451.570 6.441 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409301382 BAASGWUATHEWTB-UHFFFAOYSA-N 454.914 5.287 30 40 JKEB COc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409302220 IDQDMSCRAWNWRP-UHFFFAOYSA-N 483.193 5.654 30 40 JKEB Cc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)nc1 409307065 RSJMHIJKEFBWLK-UHFFFAOYSA-N 473.536 5.803 30 40 JKEB N#Cc1c(/N=C/c2ccc([N+](=O)[O-])cc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 409333195 IIRPPYNYUULYFX-KVSWJAHQSA-N 481.420 5.601 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)oc(-c2ccco2)c1-c1ccco1 409386552 MPETWPKCCIIBSK-UVHMKAGCSA-N 473.828 7.243 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O 1531275615 UMFQXTXBFUSWBQ-JVWAILMASA-N 476.374 5.712 30 40 JKEB COc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 1440991 RJXIMBNYVRMDJK-HZYJKNPPSA-N 469.563 5.056 30 40 JKEB C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nc2sc(C)c(C)c2c1=O 2635788 LJNZOBFRDFYATQ-QHCPKHFHSA-N 489.666 6.350 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 2771964 VZGKBQQFJPWPDV-BCHFMIIMSA-N 496.003 5.672 30 40 JKEB CCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162533 UELAMTFGTHSVQT-HHHXNRCGSA-N 489.612 5.702 30 40 JKEB Cc1nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c(C)c1CC(=O)c1ccccc1 8424365 JTOAPCAGAZCIEJ-UHFFFAOYSA-N 479.399 5.733 30 40 JKEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(C)c(C)c1 8426783 WTIZFNJKPRTICQ-BIPTWJSYSA-N 481.952 5.452 30 40 JKEB CCOC(=O)c1c(NC(=O)CSc2nc(-c3cccs3)ccc2C#N)sc2c1CCCC2 8451124 BGQQJAFVXCORQT-UHFFFAOYSA-N 483.640 5.530 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1 8811964 NVJFEMPDQDRIOX-MZJWZYIUSA-N 487.825 6.512 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8899237 LRGHQUFYFVMDFU-JOCHJYFZSA-N 485.521 5.604 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)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 8951952 XXCPTCZYFSRIGU-DSBZJMBESA-N 468.722 7.386 30 40 JKEB biogenic CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(OC)c3OC)sc2c1 8996872 LJOALBWPUWLQIN-NRFANRHFSA-N 490.537 5.252 30 40 JKEB COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)s2)c1 9435079 ARVYBWFJVAHWQQ-UZTOHYMASA-N 477.626 5.913 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2[C@H]1CC=CCC1 9483173 BCRFWEFLTAXQDV-VKGTZQKMSA-N 490.047 6.579 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 9547673 LAMFMMTXDQKTIF-QQXSKIMKSA-N 472.493 5.877 30 40 JKEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1 9805312 BOCAEGKSTJCXLX-SBGXGKRISA-N 494.016 5.899 30 40 JKEB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/c3ccc(C)cc3)c3ccccc32)cc1 12447519 VGBMPRHWWXXRDV-TWJQNCOXSA-N 498.582 5.957 30 40 JKEB C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccccc1OC 12865061 ISHZHCBRBOMMKK-OAQYLSRUSA-N 497.020 5.107 30 40 JKEB N/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1 13563478 AMKJAZIOKPMHKO-UHFFFAOYSA-N 459.289 5.473 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)cc1 14069590 KUUSQBFXBRFVIY-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(Br)c1OC 15016091 ODOMCTZRMCXJLP-SXGWCWSVSA-N 467.772 5.320 30 40 JKEB CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(C(F)(F)F)c3)cc2)cc1 16638602 QWVALWXYTAXYLI-UXHLAJHPSA-N 455.476 7.244 30 40 JKEB COCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)nnc1-c1ccccc1 24758377 PJJNTEIZCTWHFI-UHFFFAOYSA-N 492.649 5.118 30 40 JKEB C/C(=N\Nc1ccccc1)[C@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841593 CKJYYVNDXWHQBU-DNCUUHFUSA-N 455.558 5.296 30 40 JKEB CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2cccc(Br)c2)s1 36612235 BBCOLLJQOJKSEU-HNNXBMFYSA-N 483.313 5.379 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c2ccccc21 59105820 OWAPBRPMWXLXSV-ZMOGYAJESA-N 452.514 5.592 30 40 JKEB COC(=O)c1cc(/N=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)ccc1Cl 59302021 DHYOXTUNDKVJCG-LGJNPRDNSA-N 453.878 5.163 30 40 JKEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4ccccc4Cl)CC3)c(Cl)ccc2s1 72230239 RIMRGDAGQINEBY-UHFFFAOYSA-N 462.406 5.373 30 40 JKEB C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1 96113989 CBOJHCKPDKKUQJ-OZXSUGGESA-N 453.494 5.280 30 40 JKEB biogenic CCCCCCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 97951339 PHWUFZGNULTRPU-BHBYDHKZSA-N 470.613 7.287 30 40 JKEB CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100722089 FMOHMURIFFIQTM-VQCQPQSOSA-N 492.853 9.082 30 40 JKEB Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102533633 KPESIDQOXOEZMG-SADKCHQCSA-N 471.494 5.139 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102797341 CUUGWRAFRMGRDD-SELCWUDQSA-N 490.368 5.178 30 40 JKEB CCc1ccc2oc(-c3cc(/N=C\c4c(O)ccc5cc([N+](=O)[O-])ccc45)ccc3O)nc2c1 104820469 TZPHYERLOMTMIC-VYYCAZPPSA-N 453.454 6.280 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC 106897419 PYSAHORURMIPDL-CCNLRRDASA-N 451.610 5.109 30 40 JKEB CC[C@H](C(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)c1ccccc1 253498487 BBFUBDKKYGQLFX-BWCQGYFHSA-N 474.641 6.359 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)c1 408592393 MIBZCKGLWURQDU-CCVNUDIWSA-N 481.335 7.185 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408630979 YSKIRNZQVYPNNX-UHFFFAOYSA-N 464.587 5.011 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)S2)c1 408759241 AKPXXAOMARCCRO-JAIQZWGSSA-N 452.919 5.807 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(Br)s3)S2)cc(C)c1Br 408765175 KMDVPGUJAIBACP-GHXNOFRVSA-N 472.227 5.782 30 40 JKEB COC(=O)c1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)cc1 408806194 ADXYBJGAGOQJHC-IWIPYMOSSA-N 467.550 5.368 30 40 JKEB CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N/N(c2ccccc2)c2ccccc2)c1Cl 408821622 JMDMZAZUBSUNBX-STBIYBPSSA-N 494.378 7.679 30 40 JKEB Cc1cc(C)cc(Cn2cc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c3ccccc32)c1 408899849 WGMNJJFRMVDDIL-UHFFFAOYSA-N 464.609 6.350 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCc1cccc(C)c1 408908751 RTSQIJCTGURTLG-PIINERKHSA-N 458.583 6.125 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2ccccc2)N1CCc1ccccc1 408912326 PUISXYRLEOTPPM-HSHJPCDPSA-N 495.560 6.702 30 40 JKEB Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1cccc(C(F)(F)F)c1 409001375 PMBGIMDTVXCEOW-XKJRVUDJSA-N 470.520 5.645 30 40 JKEB Cc1ccc(-c2cc(/N=C/c3c#cc(OCc4cccc(C)c4)cc3)n(-c3ccccc3)n2)cc1 409025383 QLWKNRZQOVVDCL-RUMWWMSVSA-N 455.561 7.086 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Cl 409045596 ZSCWDFZFKCWVHK-VGOFMYFVSA-N 465.720 5.186 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 409069533 JNAFNMYHTWTJBN-RGVLZGJSSA-N 464.370 6.193 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409071488 OYTFYGOEFAYAAO-WOJGMQOQSA-N 494.794 5.912 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(C)n1-c1cccnc1 409081521 PTWYVFCYADOTMF-NUJZUDFISA-N 458.587 5.703 30 40 JKEB Cc1cccc(COc2ccc(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(CC(C)C)C3=O)cc2)c1 409089601 NFPROYMLVJVPTP-ULDKVWMHSA-N 491.056 7.487 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 409201764 NZFBGZHPCNPEBT-KKMKTNMSSA-N 493.279 7.536 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1 409215366 ZSOHIICHSXVYOU-DHRITJCHSA-N 457.755 6.179 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCc2ccccc2)C1=O 409223285 YSIQAKIRFMHSHJ-QYTBTPMCSA-N 497.664 6.532 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OC(C)C)c(Br)c2)S1 409245453 TWPLHMXHRUEXRL-VCHYOVAHSA-N 465.800 6.090 30 40 JKEB N#CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409276319 PREBGJSTAOQNCI-UHFFFAOYSA-N 499.870 5.156 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1 409278736 DYSCMSNVIVTHGD-UHFFFAOYSA-N 471.988 6.559 30 40 JKEB N#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409289827 IKIAAXWAGJINHN-UHFFFAOYSA-N 454.873 5.248 30 40 JKEB COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl 409303269 HUNSQNHSTBRSNL-UHFFFAOYSA-N 464.308 6.007 30 40 JKEB COc1cc(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1C(C)C 409306988 SQIQAIMDHLCFAS-UHFFFAOYSA-N 470.411 5.779 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1cccc(C)c1 409307379 SHWNSFVXBXSONZ-UHFFFAOYSA-N 495.623 6.613 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C 409314745 TUMURTZONSYZRO-INIZCTEOSA-N 470.411 5.980 30 40 JKEB CC(=O)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409332058 FULHPXQCSIYQHZ-UHFFFAOYSA-N 468.351 5.014 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC[C@@]12C)C(=O)O 514288113 PIOPKGSSDJNWCL-AOPNPJJOSA-N 452.679 7.384 30 40 JKEB biogenic,in-vitro C=C(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@@]32C)[C@]1(C)CCC(=O)O 1078028810 ZKBGKWZSOPPDSD-ALZWDJPJSA-N 474.726 7.001 30 40 JKEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccc2F)c1C 1531226808 FEMXMVAKAFOSLR-AYLNWMBDSA-N 495.396 6.101 30 40 JKEB CCOP(=O)(OCC)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)P(=O)(OCC)OCC 1638214 YYVQGMBTHJSGCT-UHFFFAOYSA-N 490.514 7.258 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(C(C)(C)C)cc1 2638883 WMXKHZNIPYUXER-UHFFFAOYSA-N 466.010 5.684 30 40 JKEB N=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 3067602 CZBGVEUQNYSPRG-QGZVFWFLSA-N 454.377 6.126 30 40 JKEB CCCCCCCCn1cnc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)c(C)cc21 3133389 GMNZZZPEUZUHLX-UHFFFAOYSA-N 469.695 7.112 30 40 JKEB N#Cc1c(/N=C/C(Br)=C\c2ccccc2)oc(-c2ccccc2)c1-c1ccccc1 3240682 SKIOWTNDTRHBCE-NZQZASMBSA-N 453.339 7.624 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/n3c(S)nnc3-c3ccccc3Cl)c2C)cc1 3308319 PTKIUPUVMCJAAF-VULFUBBASA-N 479.993 5.354 30 40 JKEB N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 8448580 BCTBPZMGPBMYQZ-UHFFFAOYSA-N 497.639 6.603 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)ccc1OCc1ccc(Cl)cc1 8820912 HBWJJHXHLLQZBT-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 8869681 CSBNBFBBSSGDEX-FJOMVMCCSA-N 491.588 5.427 30 40 JKEB Cc1c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc2n1Cc1cccc2ccccc12 9197805 WMZOSLUQQNTWQE-WCMJOSRZSA-N 472.419 7.582 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccc(Br)cc2)cc1 9261306 YJSOXWKMBZSGPM-FYJGNVAPSA-N 483.362 6.059 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2/C(O)=N/c2nc(-c3ccc(C#N)cc3)cs2)cc1 9354789 HTDIQECEAQBCSE-UHFFFAOYSA-N 474.567 5.427 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCCOc1ccc(OC)cc1 9805583 UOFOWVYGNBOVHP-YZSQISJMSA-N 463.559 5.607 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@]12CC1=C(O[C@H]2c2ccccc2)[C@@H](C2=CCCCC2)CCC1 12653783 CEWFKTJMXFUPQH-WODKMIPPSA-N 450.622 8.136 30 40 JKEB biogenic C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NCc2cccc(Cl)c2)c1 13128529 LTBWXWRQBHGXKU-UHFFFAOYSA-N 475.397 5.305 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c([nH]n(-c3ccccc3)c1=O)N2 14608277 LJYVLXKJJULRCW-CYFREDJKSA-N 478.508 5.032 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])c(C)c1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N 17611218 YIXUXSCEBVGKPE-YIOBJHAYSA-N 488.547 5.804 30 40 JKEB CCCC/N=C/C1=C(Sc2ccccc2)c2sc(NC(C)=O)c(C(=O)OCC)c2CC1 17903342 HFDDEYIXBZQIHE-MFKUBSTISA-N 456.633 6.204 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(OC(C)C)cc1 18128382 RDQCIVDIVFLDMT-QXNWPYRLSA-N 480.608 6.703 30 40 JKEB CC[C@@H](/C(O)=N/C(=N\c1ccc(OCc2ccccc2)cc1)Nc1nc(C)cc(C)n1)c1ccccc1 18137949 GWQIXCUTDMFXFZ-HHHXNRCGSA-N 493.611 6.922 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC 18161793 DCLDUPKHGXMGDM-NDEPHWFRSA-N 476.617 6.427 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 19804557 BEEQVOCZKCHRQZ-XMMPIXPASA-N 471.940 5.660 30 40 JKEB CSc1nc(-c2ccccc2)c(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19820450 SJBMTTTYQAAXEE-UHFFFAOYSA-N 477.637 5.649 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccccc1C(C)=O 28615424 ZMMMLZYIHJGXIC-QDJRPKQISA-N 451.617 6.054 30 40 JKEB O=[N+]([O-])c1cc(/C=N\NC(=S)NCc2ccccc2)ccc1Sc1ccc(Cl)cc1 32124680 MAFUVGAHOKCFQM-OYKKKHCWSA-N 456.980 5.398 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1Cl 33644107 XODGFIRWGCLRNH-ZMFRSBBQSA-N 459.329 5.570 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 33927833 GNESEKUIZGCCNM-KVYOAWSJSA-N 459.542 5.119 30 40 JKEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1 35240138 CODKEHAMLZUZLQ-BRJLIKDPSA-N 476.827 5.653 30 40 JKEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)CCCC3 59433782 WYQXHMCZMYNZMR-YSURURNPSA-N 454.895 5.041 30 40 JKEB Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3Br)C(=O)N2C2CC2)c(C)c1 89612180 KWDDJNLVOUBTPQ-FOFUNRBPSA-N 472.408 5.189 30 40 JKEB O=C(Nc1cccc(C(F)(F)F)c1)/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F 100405152 ZNZDDRQHMWUTJB-YNFMAFFXSA-N 471.279 5.262 30 40 JKEB O=C1[C@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1 100878539 KZFZECYINIBJBC-KNKIXYNOSA-N 459.358 5.058 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)O)C2=O)cc1OC 101014927 OLYLREVYMHJZEN-MHVBHLRWSA-N 479.664 5.887 30 40 JKEB CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1OC)CC[C@@H](C(C)(C)C)C2 101892893 JPRPJHQCNPRUGF-UZOOHMMHSA-N 490.669 7.309 30 40 JKEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102928202 FEZNWETVHAQXRK-VCJOYTQFSA-N 466.748 5.248 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccccc1 208238140 JTHCOAVSFVINFJ-SFWAZTLTSA-N 454.039 6.686 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)S/C1=N/c1ccccc1 223525348 ZJCCOXNFZJYKBE-CZAKHJNPSA-N 463.647 6.049 30 40 JKEB C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 256967776 UGMQOYZVOPASJF-ABBRQVSLSA-N 470.738 7.790 30 40 JKEB biogenic CCOc1c(Br)cc(Br)cc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O 408534162 TWDATVFHHOFFRN-SXGWCWSVSA-N 496.224 5.810 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 408611249 SOONZJXQIJIPPL-UHFFFAOYSA-N 491.396 5.392 30 40 JKEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1cccc2ccccc12 408722765 GCKAIQNIKBTGSY-KKZQZCGLSA-N 492.575 5.349 30 40 JKEB Brc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccccc4)cc3)n2)cc1 408737497 SKOACNSOWIBMPF-AFUMVMLFSA-N 464.388 6.598 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1Br 408856856 FBPNHAANWHIPQJ-UNOMPAQXSA-N 459.365 5.223 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1 408859037 VMBOSCQKYSVYDR-GRSHGNNSSA-N 473.337 6.152 30 40 JKEB COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OC(C)C)c(OC)c2)C2=C1CCCC2=O 408897683 NRVVXDBIWNFGCR-UHFFFAOYSA-N 473.997 5.196 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 408908696 AZTRSJYIOZXQSJ-GFYHBDFCSA-N 464.590 7.437 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)ccc1OC 408910781 HWZBFIVSWBVUQR-AJGXWLHTSA-N 464.631 6.593 30 40 JKEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C 408922979 HYYCZIQUSXNQRN-DHRITJCHSA-N 484.896 5.889 30 40 JKEB CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccc(F)cc1 408961937 VTBKDMAWMDFYNC-KAJIUBQISA-N 476.529 5.727 30 40 JKEB COc1cc([C@H]2NC(SCc3ccccc3C#N)=NC(C)=C2C(=O)Nc2ccccc2)ccc1C 408985827 BDMSVJPDNFIZDN-AREMUKBSSA-N 482.609 5.722 30 40 JKEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1Cl 409008383 XRUWOMYWNNALLU-ZHZULCJRSA-N 483.973 5.075 30 40 JKEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(C(=O)O)c2)C2=C1CC(C)(C)CC2=O 409041478 JQKQVOXBFMTXOK-UHFFFAOYSA-N 465.590 5.489 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1)C1=C(CCCC1=O)O2 409045231 FVCVYDZVTFRJIM-UHFFFAOYSA-N 487.354 6.840 30 40 JKEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OCC)c1OCc1ccc(F)cc1 409103701 FCXGKOZGEWRCED-JFLMPSFJSA-N 450.470 5.281 30 40 JKEB O=C(Nc1ccc(Cl)cc1)c1c(/N=C/c2ccc(OC(F)F)cc2)sc2c1CCCC2 409168517 LWUJVXVXYIJZFC-UVHMKAGCSA-N 460.933 6.885 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1C(=O)O 409199079 BHBDTSLYXRQQDS-UHFFFAOYSA-N 465.590 5.489 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(I)c1OCc1cccc2ccccc12 409200447 IIDPDEXFGCSCMP-JVWAILMASA-N 493.344 6.783 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)c(C)c1 409209142 GAVLZEHOTZZNDE-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccccc1 409215853 FUNURXPBBDBNRJ-BUVRLJJBSA-N 474.376 5.675 30 40 JKEB CCOc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1Cl 409244641 GRTHKHRVCQUVIZ-UQACLUTFSA-N 451.375 6.025 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2)o1 409290266 KRNIQIFQLUFEPA-UHFFFAOYSA-N 480.318 5.123 30 40 JKEB CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1OC 409293229 XKSIUNNOELESOC-UHFFFAOYSA-N 467.447 5.372 30 40 JKEB C#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC 409294612 BKLQFNJSUIBETI-UHFFFAOYSA-N 463.493 5.103 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2)c1 409315505 VUTDVBLJDHZZJD-UHFFFAOYSA-N 476.374 5.573 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409354788 AAWFYSOWULYPLV-UHFFFAOYSA-N 471.026 5.859 30 40 JKEB O=C(CO/N=C\c1cc(Br)ccc1OCc1cccc(F)c1)Nc1ccc(Cl)cc1 409370291 OGLQUXVIQAFUHQ-ZRGSRPPYSA-N 491.744 5.810 30 40 JKEB COc1cc(/C=N/n2c(C(C)C)n[nH]c2=S)ccc1OCc1c(Cl)ccc(Cl)c1Cl 1807369 SZMSIFKSFUQZCZ-PGGKNCGUSA-N 485.824 6.494 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(N(CC)CC)cc3)C(=O)N2c2ccc(CC)cc2)cc1 2081360 NVFOBXJBLULTIV-XWXOLKTQSA-N 483.681 7.466 30 40 JKEB O=C1C(Nc2cccc(C(F)(F)F)c2)=C[C@@H](c2ccc(F)cc2)N1c1cccc(C(F)(F)F)c1 2359018 IRXXUOFEYGRODR-NRFANRHFSA-N 480.383 6.947 30 40 JKEB Cc1ccc(N2C(=O)[C@](NC(=O)c3cccc(Cl)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2368661 DDFRTPIZABSTOC-DEOSSOPVSA-N 490.909 5.369 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1OC 2414546 INUVOWPEQOQXDS-QHCPKHFHSA-N 496.567 5.284 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 2801486 MTRQDPBTYNUEOB-IDISGSTGSA-N 476.016 6.578 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(O)cc1O 3307410 UDQVNYVYZXRVOK-UHFFFAOYSA-N 473.554 5.096 30 40 JKEB C=CCN(C(=O)c1ccccc1OCc1ccccc1C)c1nc(-c2ccc(Cl)cc2)cs1 3439949 RPMZVLNGAJIWJL-UHFFFAOYSA-N 475.013 7.184 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4061093 MLKWXTPVHFBNIX-VWLOTQADSA-N 451.607 5.955 30 40 JKEB Clc1ccc(COc2ccc3ccccc3c2/C=N/NCc2ccccc2Cl)cc1Cl 8811982 CPCXSKFDPRLEQI-FJEPWZHXSA-N 469.799 7.503 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1 9129797 GSOOVDPCLURHSJ-UHFFFAOYSA-N 471.007 5.491 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 9275757 JOUCWRNQYHRBJE-VWLOTQADSA-N 498.604 6.403 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cccc(Cl)c1 9307389 NGPNNKLKPSCDGH-UHFFFAOYSA-N 453.782 5.822 30 40 JKEB N=C1N=C(c2ccccc2)/C(=N\Nc2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)S1 9507605 TZKBIZJJOPOFMK-RPEWCTTMSA-N 469.979 5.037 30 40 JKEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(OC(F)F)cc1 9586074 YDKBAKAWDNDQDW-ARGCVMJTSA-N 491.560 5.446 30 40 JKEB C=CCc1ccc(OCCn2c([C@@H]3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)c(OC)c1 12062200 UJUKQPOJHWKOMA-HSZRJFAPSA-N 499.586 5.508 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3oc(C)nc3c2)ccc1Cl 12854099 XNLZHOLFYIIOQR-UHFFFAOYSA-N 481.961 5.423 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n(CCC(C)C)c2C)nc2sc(C)c(C)c2c1=O 13102707 VSDWTDYPEBZPNJ-UHFFFAOYSA-N 457.665 5.700 30 40 JKEB CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1 13568503 MVXAVWCZCIWJBG-WHLCRQNOSA-N 453.542 5.461 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1 13686401 SOXDKTRJTYBWJG-WRONEBCDSA-N 486.999 6.659 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 14091448 VZUBAUCTXXONDZ-UHFFFAOYSA-N 482.034 5.563 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(c2cccc(Cl)c2)CC1 20890990 HLXXNEZIWMVEBV-UHFFFAOYSA-N 460.921 5.365 30 40 JKEB COc1ccccc1C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cc(F)cc(F)c1 22710394 ZSVFEPGIFHWGSH-OQRWROFFSA-N 474.507 6.040 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cccc2ccccc12 30738679 VYQLWHYHMUQHHR-SCMILFJUSA-N 459.640 7.004 30 40 JKEB COc1ccc(Br)cc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1cccc2ccccc12 33600163 GDFOLGCBAKLQLZ-NDUVDLCRSA-N 482.403 5.465 30 40 JKEB Cc1cccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 100145062 GWLNMGBVWRVEBF-RLMNYEENSA-N 474.354 5.940 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 100241714 XDOHBPJQIXVXFE-OBGMXFBLSA-N 470.481 5.176 30 40 JKEB CCCCCCCCCCOc1ccc(NC(=O)Nc2ccccc2I)cc1 100282481 DWESNLLZLQDFKP-UHFFFAOYSA-N 494.417 7.455 30 40 JKEB CCCCCCCN(CCCCCCC)/C(=N\S(=O)(=O)Nc1ccccc1)Nc1ccccc1 100691322 DFYOOFNVNIWHKH-UHFFFAOYSA-N 486.726 7.054 30 40 JKEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C(C)(C)C)cc3)oc12 102523058 DUZRJTIVJDFTHC-NXLSWJSLSA-N 490.600 5.112 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)cc1 102857191 ANKOZLOQVUGXEM-HOGKFDNTSA-N 474.513 5.460 30 40 JKEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 102875423 MMFFFBPVZRFRQZ-HOGKFDNTSA-N 481.335 5.578 30 40 JKEB CCCCCCCCCCCC[N+]12CCC(CC1)[C@@H](C(O)(c1ccccc1)c1ccccc1)C2 103005862 GBRRUDHNFZFDTI-VOOJNKSMSA-N 462.742 7.700 30 40 JKEB CCCCCCCCCCCCOS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1 103651288 NJGPTZOMDGIQOF-UHFFFAOYSA-N 498.663 6.352 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\S/C(=N/c2ccc(Cl)c(Cl)c2)NC1=O 108108108 YIQCTQCTRKMJJJ-GRSHGNNSSA-N 450.366 5.933 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Br)c2)nc1 111459053 LYQBEBDKPPDSGN-OPVMPGTRSA-N 479.693 5.570 30 40 JKEB Cc1cc(/N=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)ccc1I 408739315 BCZYGCPSVQJDIT-ZVHZXABRSA-N 457.359 5.824 30 40 JKEB CCOc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC#N 408811815 RSKVJBKJWGAZEP-XUWWGBMTSA-N 476.622 6.042 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 408907105 LWYGWSUPUDZVHV-AWBWHEFQSA-N 463.946 6.613 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1c(C)cccc1C 408908275 RAFHTWWTMZZZDB-MSBDOUPJSA-N 475.408 5.707 30 40 JKEB N#CCn1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 408927107 VLCBTWNZOBAFBP-LQNQUEJISA-N 452.583 5.786 30 40 JKEB C#CCOc1c(CC=C)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OCC 408953879 QKOYSMOXDMYZCN-HAVVHWLPSA-N 462.571 5.116 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCCC 409067360 CQQGDUWELFCQJG-DEDYPNTBSA-N 482.964 5.231 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(Oc4ccc(OC)cc4)cc3)c2C)C1=O 409139159 ANHSLILVPKZFIE-JLPGSUDCSA-N 460.555 6.117 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409214941 YXKARQFFLJHUKB-IPBVOBEMSA-N 499.272 7.780 30 40 JKEB O=C(O)c1ccc(COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409216615 JZCAGSDJDURRTJ-STBIYBPSSA-N 457.913 7.160 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409235049 ACKXLGNVWFUFRM-CJSFYJQHSA-N 492.604 6.194 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 409235921 DBRIUFGTNFJODB-QQJZFRHPSA-N 475.010 6.158 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409284765 UXEUEHCDTNKOQW-UHFFFAOYSA-N 472.770 5.004 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC 409312583 FPRDEKRVVOEIIT-LLVKDONJSA-N 493.745 5.125 30 40 JKEB Cc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c(C)n1-c1ccccc1Cl 409381801 JTEOATVAFNMOGR-WKULSOCRSA-N 455.901 7.483 30 40 JKEB C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc(C(=O)OC)cc1)C3=O 1081801544 MINZMELQWXOSHR-PWYGXMRTSA-N 496.515 5.485 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1O 1531384998 QXOWSGPGNIRRQF-LGJNPRDNSA-N 498.764 5.466 30 40 JKEB C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](CC)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037874999 HMCUZDNAXYBACZ-YRKFHGTDSA-N 477.428 7.290 30 40 JKEB COc1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OCc1ccc(Cl)cc1 1771076 KRGZDSOTIUNKNZ-SNQZOLJRSA-N 493.028 6.637 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2ccc(CC)cc2)C1=O 2142915 DJBFGKDHXQAIKF-PGMHBOJBSA-N 463.599 5.408 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2CC)cc1 2166914 KZQYMBDCPRNHHK-VIADFIPNSA-N 490.585 6.025 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2C#N)C1 2769846 MVMKGKGUUCYXDN-CYBMUJFWSA-N 463.513 5.644 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1)c1ccccc1 3295802 JMWOQBRDMCNJCL-UHFFFAOYSA-N 480.018 5.688 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Oc3ccccc3)c2)cc1 4062205 DMUDWIOTLUACFS-JPQMRUPTSA-N 488.587 7.467 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2C#N)cc1 6074128 QZEMIZIEZVEXCJ-UHFFFAOYSA-N 493.588 6.229 30 40 JKEB CC(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 8397654 YIDNRWIUOGRQPV-RMLRFSFXSA-N 465.538 5.232 30 40 JKEB Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C 8454644 LDTJLMXPRPQLOJ-UEMRFDBISA-N 466.629 6.526 30 40 JKEB Cc1noc2c1[C@H](c1cc(Br)ccc1F)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 8990760 MBMQEHIRVLTMFB-ASSNKEHSSA-N 469.310 5.548 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 9186460 FEQQZVDPDKHNKP-FQEVSTJZSA-N 478.551 5.158 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 9312655 OYSCTCXFSMZPQL-AREMUKBSSA-N 496.519 5.354 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C/c2c(F)cccc2Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 9373193 UOMDKBRFRQBWAV-FOKLQQMPSA-N 483.308 5.288 30 40 JKEB O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 12284804 XMUOEMWEYYPUMO-RMKNXTFCSA-N 464.817 6.573 30 40 JKEB Cc1ccc(-c2nnc(N/N=C/c3c(-c4ccccc4)nc4ccccn34)c3ccccc23)cc1C 12523735 RDKNMSBPQNQBFU-ZCTHSVRISA-N 468.564 6.674 30 40 JKEB N#Cc1c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)sc2c1CCCC2 13426547 FVADJFUSLLPLGM-UHFFFAOYSA-N 462.625 5.901 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(c3ccccc3)C1=O)S2 13475594 NVBPIKVUMIQTMT-SLJQUXCSSA-N 459.596 6.182 30 40 JKEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 15228770 QDKPNRBUPFORAV-YUMHPJSZSA-N 476.605 6.324 30 40 JKEB Cc1cccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)c3ccccc34)cc2)c1 18249764 SQKXEEORJDEQSG-AREMUKBSSA-N 489.571 6.152 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)Nc2cccc(Cl)c2)n1 18456308 IFUAJDJYLSHWPV-UHFFFAOYSA-N 463.756 6.166 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20233000 GTCOUZPCUDTQRX-DEOSSOPVSA-N 483.008 5.215 30 40 JKEB C=CCN(C(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1nc2c(s1)CCCC2 21759082 XQFUXQJJNWECHH-UHFFFAOYSA-N 460.024 5.473 30 40 JKEB CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 32984458 AECKAKUUKHBQMS-UHFFFAOYSA-N 495.528 5.051 30 40 JKEB CN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1cccc(C(=O)O)c1 33925841 GSDSUGQVWJDDHF-LKDLRLLFSA-N 462.502 5.337 30 40 JKEB CCOc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)c2C)cc1 83302532 DWBGETKCIPTIJT-BBQFQXQASA-N 499.680 7.430 30 40 JKEB CCOc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 100224463 PTCLGCMAPUMXSF-RWPZCVJISA-N 492.984 6.882 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC(Nc2ccccc2)=C1C(=O)Nc1ccc(OC(F)(F)F)cc1 100938170 XBQQNWSBYMNZNI-SFHVURJKSA-N 466.459 6.037 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1 102522743 TWKPGJPPIITOPD-LFVOPCPISA-N 466.971 5.946 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 102771175 AOHABQPCTVVWBB-HALAOQOWSA-N 498.560 5.260 30 40 JKEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102868836 NZCVRPPRIRGUAE-IUKMQXEJSA-N 490.556 5.577 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccccc1C(=O)O 104374401 JUOFFEWKVXMSQV-BYNJWEBRSA-N 475.743 7.444 30 40 JKEB O=C(/C=C/c1ccc(/C=C/C(=O)C2=C(O)c3ccccc3C2=O)cc1)C1=C(O)c2ccccc2C1=O 106853205 NTWSNOGCJWVWDH-WXUKJITCSA-N 474.468 5.182 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1c(C)n(Cc2cccc(C)c2)c2ccccc12 408787434 ACAOSJYECCIHSJ-MUUNZHRXSA-N 488.587 6.048 30 40 JKEB COc1ccc(NC(=O)COc2ccc(/C=N\c3ccc(Br)cc3F)cc2)cc1 408798019 DKNTYTVUBUCGSH-MXAYSNPKSA-N 457.299 5.365 30 40 JKEB COc1cc(Br)cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1O 408815376 HMXWOEILXVIKEW-HSZRJFAPSA-N 450.332 5.990 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(F)cc1 408900651 ZIZVIPLOSWEWLE-UHFFFAOYSA-N 481.951 5.768 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)S/C2=N/c2ccccc2)cc1 408917207 OXYNXJYLPKZBBC-DEVFJJIFSA-N 490.584 6.856 30 40 JKEB Fc1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@H]54)cc3)cc2)cc1 408944668 URARDYMXUHPSKQ-DGTAYUIYSA-N 474.579 7.982 30 40 JKEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408951215 IAPKAGZCDYSAPM-RPPGKUMJSA-N 498.333 6.167 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccccc2OCc2ccccc2)sc2c1CCCCCC2 408972739 WARXSNMVLGCUEB-RUMWWMSVSA-N 494.660 7.989 30 40 JKEB CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(Br)c(Cl)c1 409018094 XIFSVEVRLKTDFY-JEOKBYEJSA-N 452.717 5.245 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 409021434 HHJFSSGDAJOMFC-MMKHHPBPSA-N 458.587 5.407 30 40 JKEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OCC 409055662 CWWJWXUKQJAPQB-VBKFSLOCSA-N 487.359 5.091 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)c2C#N)C1 409078591 ITJTVFLVXJKMKB-HGNFZYRHSA-N 497.491 8.407 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N/c1ccc(Cl)cc1 409081435 PCIDFYOETHXFLQ-GOESLVMASA-N 495.004 6.670 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1Oc1ncccc1[N+](=O)[O-] 409211061 KIAOSWLSCOVBBU-HRXXRIAWSA-N 490.585 6.625 30 40 JKEB Cc1ccc(C)c(/N=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)c1 409216163 IGOYXHDVXIGDJP-DHRITJCHSA-N 473.208 7.158 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\SC(=Nc4cc(Cl)ccc4C)NC3=O)cc2)cc1 409233329 FPBDELVLKQHGAG-XKZIYDEJSA-N 451.016 7.000 30 40 JKEB Cc1cc(C(=O)O)ccc1-c1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)o1 409280920 CEUOSBASHHJRAB-UHFFFAOYSA-N 494.345 5.431 30 40 JKEB CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C(=O)NC2=S)cc1 409379067 VACUYBWQWLCJJO-CIAFOILYSA-N 488.638 5.038 30 40 JKEB COc1ccccc1/C=C/C=N/n1c(-c2ccc(C)cc2)cs/c1=N/c1ccc(C)c(C)c1 585145850 CXIOSBVWWNAGDK-GKQNYZJOSA-N 453.611 6.930 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc2ccccc2c1 1531283289 URONMZCATPMNSP-SVMUSQEWSA-N 499.412 6.499 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2 959860 VDPBSAYWMGKSQW-FQEVSTJZSA-N 493.972 5.009 30 40 JKEB COc1cc(/C=N/c2ccc(/N=C/c3ccc(OC(C)=O)c(OC)c3)cc2)ccc1OC(C)=O 1060016 KYXDOQLFKTXUNK-DPCVLPDWSA-N 460.486 5.056 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(N4CCOCC4)o3)c2C(=O)Nc2ccccc2)C1 1096457 FHJVMZJAXHUQMQ-KNTMNKSTSA-N 491.657 6.332 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(O)c2)c1 1451487 RHIRYAHYPODFQI-JOCHJYFZSA-N 472.522 5.102 30 40 JKEB C#CCOc1c(/C=C2\SC(Nc3ccc(C)c(Cl)c3)=NC2=O)cc(Br)cc1OC 2176013 JEFDNZJQDSJMPK-NVMNQCDNSA-N 491.794 5.514 30 40 JKEB C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3 2275282 YSZQVBFFQGDGPV-UHFFFAOYSA-N 463.422 5.299 30 40 JKEB CCOc1ccc(NC(=O)CCSc2nc3c(c(CC)c2C#N)C(=O)CC(C)(C)C3)cc1 2889149 DWHKXMDMKBTTLE-UHFFFAOYSA-N 451.592 5.190 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccccc3Br)nc2c1 3191658 OCFRGKPQGQFLQG-YSURURNPSA-N 462.130 7.020 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(N(C)C)cc3)c(C#N)c2-c2ccc(OC)cc2)cc1 3665957 CIYZJXVJWXVQTI-UXHLAJHPSA-N 451.526 6.319 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccccc3)n2)cc1 6090142 KEKHCVQHGGHEFN-HXUWFJFHSA-N 479.605 6.805 30 40 JKEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 8694717 WVNIZXFKUSIINO-NDEPHWFRSA-N 497.664 7.099 30 40 JKEB CS(=O)(=O)c1ccc(-c2cc(-c3ccc(C#N)cc3)c3cnn(C4CCCCC4)c3n2)cc1 8704044 HUAHJRRQLDRTDY-UHFFFAOYSA-N 456.571 5.546 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 8860016 VUBJZWGPMKXCRA-QHCPKHFHSA-N 462.933 5.302 30 40 JKEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9008592 COZQRAMBOIAJOC-OAQYLSRUSA-N 488.496 5.005 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9065069 VPPMYSHQMVIIBK-CZNAVJSXSA-N 494.632 5.026 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1c2ccccc2C[C@H]1C 9119918 AVCVUBDJVSZEND-OAQYLSRUSA-N 496.636 5.780 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 9186625 JSEBQZDCARMSMM-QHCPKHFHSA-N 454.551 6.004 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9242822 BOAJDPCEECSADT-DEOSSOPVSA-N 480.545 6.026 30 40 JKEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1 9374254 FDZBRJMILXYREM-OAQYLSRUSA-N 482.761 6.194 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 9403494 NJWDPXGKZGGISW-NIYFSFCBSA-N 493.600 5.050 30 40 JKEB biogenic CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2)cc1 9482362 LOVZNAJMYHSPDH-PMERELPUSA-N 494.639 6.008 30 40 JKEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCC(c2ccccc2)CC1 12561858 OTZRXIRKLUMBET-UHFFFAOYSA-N 494.573 5.530 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3)cc2)c1 13570247 USGILFFYYLPJEK-HHHXNRCGSA-N 479.532 5.946 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 13843054 NURPUIXONKXGBO-UHFFFAOYSA-N 450.608 5.514 30 40 JKEB O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1/N=C/c1ccccc1Br 16449096 IWMKSNOMOVFAOD-ZMOGYAJESA-N 483.163 5.471 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1C 16805218 CLIQERPXIQDGPX-AREMUKBSSA-N 455.554 5.789 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nn1[C@@H]2c1ccc([N+](=O)[O-])cc1 17242644 SZZNNUWXCGIZRQ-OAQYLSRUSA-N 479.537 5.276 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OCc2ccc(F)cc2)cc1 18168678 MQANDOZZHMEIEW-SANMLTNESA-N 479.551 6.342 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)n1ncnc1N2 18197937 YQACJSSWLIQACK-UQBPGWFLSA-N 454.555 5.334 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(/N=C/c2cccc3ccccc23)cc1 19855729 GXVOGPGCXLXYHY-DFKUXCBWSA-N 476.601 6.986 30 40 JKEB Cc1ccc(C2CC(=O)C(=C3N(Cc4ccccc4)CCN3Cc3ccccc3)C(=O)C2)cc1 20674366 FFJGTOYZGQZZOY-UHFFFAOYSA-N 450.582 5.240 30 40 JKEB COc1ccc(/C=C\C(=O)c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(OC)c1OC 33376619 VNDPHFBVVNTHRN-ZSOIEALJSA-N 486.442 5.847 30 40 JKEB N#CCn1c(CN2CCC[C@H]2c2nc3ccccc3s2)nc2scc(-c3ccccc3)c2c1=O 49573597 JRBJLABQVGIPAA-FQEVSTJZSA-N 483.622 5.595 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc2ccccc2c1 59176532 KOAROJNLBWWPOB-UHFFFAOYSA-N 458.587 5.544 30 40 JKEB C[C@@H](Oc1cccc(C(F)(F)F)c1)C(=O)c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 95691859 DBCRZHLNYBRGTE-SNVBAGLBSA-N 497.317 5.974 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 100530887 BXIQWZHFIPHGAW-AFUMVMLFSA-N 486.353 5.934 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCCC)C(=O)O)C2=O)cc1 101014811 WONHOEKFUCEYPC-VBIUYMIYSA-N 463.665 6.271 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nnc(C)s4)[C@H]3c3ccccc3)cc2)c1 102706146 VQZCGGOFJVNEKY-NXLSWJSLSA-N 497.576 5.360 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 102726782 LIATUZKSIFHMTM-ZHHPLPSFSA-N 454.551 5.793 30 40 JKEB COc1ccc2cc(/C=C3/S/C(=N\c4ccc(C)cc4C)N(CCCSC)C3=O)ccc2c1 102923062 WEJRTANHCDQENY-PIINERKHSA-N 476.667 6.822 30 40 JKEB CCCCCCCCCCCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)cc1 104129064 NJQQZABTAWQPPQ-UHFFFAOYSA-N 473.679 6.898 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccco2)C1=O)Nc1ccc2ccccc2c1 105757576 OQBTXYZWVYXZOM-PNJMJVHGSA-N 473.529 5.732 30 40 JKEB Fc1ccc(-c2cs/c(=N/N=C3C4CC5CC(C4)CC3C5)n2-c2ccc(Cl)cc2)cc1 226823407 FBZUAOLGTKLEEQ-UZXAELKISA-N 451.998 6.711 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c1 408629443 BIFXYOWFIRAMFA-UHFFFAOYSA-N 464.587 5.011 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccc(Cl)cc1Cl 408753272 NJXYUAYJGAWTPD-LHHJGKSTSA-N 473.135 5.556 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1CC 408849315 WASPFRCNJRFINJ-VJNSTGJUSA-N 480.373 5.793 30 40 JKEB CCc1nnc(S)n1/N=C/c1c(C)n(Cc2ccc(Br)cc2)c2ccccc12 408852014 PLOXVWLQFQCVJS-FSJBWODESA-N 454.397 5.085 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1OC 408863982 SECDKVQGEHSHFW-KUWHCNQWSA-N 450.604 6.277 30 40 JKEB CCCCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408882131 LIDWMQKUANQZKP-ORAHSMPBSA-N 478.658 7.057 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Br)c1O 408907286 ANILOXXHAUYMFM-WGARJPEWSA-N 499.430 6.497 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C(C)C)cc1 408914246 UDDOJNZWQUSLDE-LKDLRLLFSA-N 480.973 6.619 30 40 JKEB Cc1cc(C)cc(COc2ccccc2/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)c1 408934513 BDSJOQNYABABDT-ICCRYFPYSA-N 498.670 8.768 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2c(OCc3cccc(F)c3)ccc3ccccc23)c([N+](=O)[O-])c1 408937106 HXGSZZVRYYQYQL-WGARJPEWSA-N 460.421 5.820 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)c2C)c1C 408963154 AIZZYIWDDVJQGE-OEAKJJBVSA-N 475.570 5.089 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(C(=O)O)c2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 408976515 RUYBIGKURMQNSA-VCHYOVAHSA-N 469.862 5.098 30 40 JKEB Fc1ccc(COc2ccc(/C=N/c3nc(-c4ccc(C5CCCCC5)cc4)cs3)cc2)cc1 408976853 GUEROPFYVYTWMX-FDAWAROLSA-N 470.613 8.327 30 40 JKEB COC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)cc1 409013643 LDJGLIDNOKITGH-STBIYBPSSA-N 474.626 6.813 30 40 JKEB COc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1 409200138 GXULNFFNEHPKED-YDZHTSKRSA-N 480.767 5.629 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(I)c1OCc1ccc(C)cc1 409207841 BDKJBEFTQMNQNC-CVKSISIWSA-N 485.365 6.636 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)o1 409306984 QQGURTMXTHDABK-UHFFFAOYSA-N 468.376 5.909 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409359133 WBSPRRFYTGVMOD-UHFFFAOYSA-N 496.995 6.028 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC#N 1531234402 YDLLNGOVFLCUPY-CJCQAYSXSA-N 473.758 5.110 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1 1531384271 FNECMMWHSOUXRA-UXHLAJHPSA-N 465.940 6.178 30 40 JKEB COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)c1 959828 OINMMDQRAFGKIJ-NRFANRHFSA-N 493.560 5.195 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Cl)c4O)ccc3o2)cc1Br 2071389 GYQFPEZHRULFQQ-KIBLKLHPSA-N 492.156 7.029 30 40 JKEB CCCN1C(=O)/C(=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)c2ccccc21 2073718 ZXXSKWLENKWILK-GUIRJEEQSA-N 495.648 6.747 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nc2sc(C)c(C)c2c1=O 2624068 SIYFALSIJOPDDP-UHFFFAOYSA-N 475.639 5.582 30 40 JKEB COc1ccc(C(=O)N[C@@H](Nc2sc3c(c2C#N)CCCC3)C(Cl)(Cl)Cl)cc1 3066911 FNRWEDSSNRUKAB-SFHVURJKSA-N 458.798 5.045 30 40 JKEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc(-c2nc3ccccc3s2)c(O)c1 3115486 VOVXQNBWAYEHIB-YSURURNPSA-N 453.907 6.304 30 40 JKEB COc1cccc(-c2nc3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)ccc3o2)c1 3169778 OSFOSWJRCXOKDE-FOKLQQMPSA-N 468.263 5.630 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(S[C@H](C)C(=O)Nc3ccccc3)c2C#N)cc1 6246239 RYRWKTWXXFVCKW-HXUWFJFHSA-N 479.605 6.724 30 40 JKEB Cc1cc(Cl)ccc1/N=C/c1cc(I)cc(I)c1O 8426980 WPFRXZMMQNGVQM-CNHKJKLMSA-N 497.501 5.314 30 40 JKEB Fc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C(Cl)=CC(C(F)(F)F)=CN32)cc1 8445277 DQIWQCXWBRGMCZ-UHFFFAOYSA-N 465.678 5.690 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(C)c2)c(OC)c1 8715755 NFNMOGXDIJEOQE-QHCPKHFHSA-N 463.917 5.449 30 40 JKEB O=C(C[C@@H]1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1 8771366 HEEQLAMVHUVTNC-ZSUDGOGXSA-N 474.630 5.372 30 40 JKEB Cc1cccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)cc3)nc12 8826588 XBRULDQEPRAPQL-FOKLQQMPSA-N 452.264 5.930 30 40 JKEB CCc1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)nc2c1 8916110 RYXGNKIZSXFEIZ-BRJLIKDPSA-N 455.739 6.929 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccccc4OC)c3C)C1=O)cn2C 8991573 KJMVKJSXZDTTFB-LGJNPRDNSA-N 455.510 5.699 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)cc1 9271461 YSTAJFLCRMMFCS-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 9374335 KDLVOPOVKJMMPZ-FYSMJZIKSA-N 482.561 5.711 30 40 JKEB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2C)cc1 12017568 TWFMEZWEOBBCSZ-SDHOMARFSA-N 483.593 5.167 30 40 JKEB O=C1N/C(=N\N=C\c2ccc(-c3ccccc3Cl)o2)S[C@H]1Cc1ccc(SC(F)F)cc1 13305928 QJXIHCOLBVNDBJ-XDWZDTHNSA-N 491.972 6.079 30 40 JKEB Cc1cc(N/N=C/c2ccccc2)nc(-c2cc(Br)cc(Br)c2O)n1 13645853 UXLORVNUOIVCSE-UFFVCSGVSA-N 462.145 5.129 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 13758817 NJFNNUHNOFZZSH-OGLMXYFKSA-N 460.530 5.746 30 40 JKEB Cc1ccc(N/C(=N/c2ccccc2)S[C@@H](c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1 16292629 SVLMMWJFOUPJJD-MHZLTWQESA-N 476.605 6.854 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(O)cc2)cc1 19881017 FYZRAKPJTBWNPF-NFQMXDRXSA-N 473.569 5.248 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OCc1ccc(F)cc1 20036324 HVNNJAUYAMHPRI-ZVHZXABRSA-N 490.506 5.374 30 40 JKEB Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1 21722847 GPEFZIXOLVXCRT-XMMPIXPASA-N 450.585 5.426 30 40 JKEB CCCC(=O)C1=C(c2ccc3c(c2)CCCC3)N(C(=O)CCC)n2c(nnc2-c2ccccc2)S1 28047819 YWSCPOYOGAMKAF-UHFFFAOYSA-N 486.641 5.932 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c1C 33613897 LFTJPUNAKWQSNG-FDAWAROLSA-N 490.563 5.448 30 40 JKEB CC(=O)O[C@@]12C[C@@H]3CC[C@H]4[C@@H](CC[C@@]5(C)[C@@H]4CC[C@@H]5[C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]1O2 36371738 FXSMCIIJTCSGGX-JUDDIBEUSA-N 458.727 7.766 30 40 JKEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 59105866 PKUIRYPAYLLVKY-RGVLZGJSSA-N 491.346 6.742 30 40 JKEB C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C 95707721 JJLUWYULIBMDGF-UHFFFAOYSA-N 454.148 6.441 30 40 JKEB CCCCCCCCCCCCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)SC1=S 97946578 FIRIYJYQELXECR-MOWYTJSFSA-N 457.705 7.516 30 40 JKEB CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCC 100166738 UGHVFDVVZRNMHY-NXVVXOECSA-N 450.792 10.488 30 40 JKEB CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC 100310347 MAVCJDUAVYOJHJ-ZCXUNETKSA-N 492.873 11.658 30 40 JKEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102521214 YORGSINLQKBSEJ-MRJHHRETSA-N 492.597 6.421 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccs3)cc2)c1 102732253 XXELUSMHUMEQFY-CZNAVJSXSA-N 496.588 5.652 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(CC)cc2)c(C)c1 102930792 UWBXIZWKRGGKLG-CZNAVJSXSA-N 478.633 5.110 30 40 JKEB CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC[C@H]2[C@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C 105372192 QXSNOJKVEVATLM-PGPNGCCYSA-N 455.727 7.707 30 40 JKEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 226334507 COQDOTGDVXBBTL-UXBLZVDNSA-N 452.142 5.533 30 40 JKEB COC(=O)Nc1c([N+](=O)[O-])cc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] 256027855 GMQKYIWGXNJUAD-UHFFFAOYSA-N 491.244 5.199 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCc2ccc(F)cc2)c(Br)c1 408528961 FYOODVFIDNHHLR-BKUYFWCQSA-N 483.362 6.059 30 40 JKEB Cc1cc(/N=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)ccc1I 408542566 MFJQHGRUYHCTNF-MYKKPKGFSA-N 484.293 5.644 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1cccc(C)c1 408589149 DCVKPGWLTKOUAP-VULFUBBASA-N 499.361 6.194 30 40 JKEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(-c2cccc(Br)c2)o1)CCCC3 408719119 FUBVUNCZEJISKI-WYMPLXKRSA-N 468.376 5.550 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3C)c2-c2ccccc2)cc1 408741292 IDNYZFALSNVUCY-GZZLJNBRSA-N 456.589 8.269 30 40 JKEB Brc1cc(Br)c(OCc2ccccc2)c(/C=N/Nc2ccccc2)c1 408821049 BVQUMEVQKMUXEY-YDZHTSKRSA-N 460.169 6.237 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)S/C1=N\c1cc(C)ccc1C 408906186 ICXOKDVQWGGQBP-KWUUABPOSA-N 486.637 6.823 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCC(C)C)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408912963 OUEPKJGUWVPTEB-YCJCGMCGSA-N 452.620 6.443 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 408912976 JCUBLDKANLVHTH-UHFFFAOYSA-N 463.873 5.689 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408930752 BOQJIDQMFAHUET-VUTHCHCSSA-N 487.556 5.498 30 40 JKEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c(Br)cc1OCc1ccccc1 408935819 NYDRPCFOOXRONE-WKIKZPBSSA-N 479.296 6.502 30 40 JKEB O=C(O)COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c1 408970546 BEUOMFYYABYFAR-JVWAILMASA-N 462.571 5.873 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 409032979 KLYFUJUSTJTWGE-UHFFFAOYSA-N 482.577 5.405 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 409178708 MTTZOTPDYBXWHT-KADDXHQJSA-N 471.560 5.230 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409208155 BKPOPMLTRMRUSW-RWPZCVJISA-N 450.966 6.432 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccccc1Cl 409216043 HNLSRHVPFIKOAL-FLSMQFACSA-N 473.038 6.407 30 40 JKEB Cc1ccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)cc1 409221639 UDABIQZDSRZRNN-YDZHTSKRSA-N 470.598 5.307 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409231944 GLECKFFYSQKOIK-WGOQTCKBSA-N 482.580 5.712 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)c(C)c1 409255644 MOZPZELNUWVCFB-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB N#CCOc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1 409285744 WZNZYQNCEBPRAN-UHFFFAOYSA-N 499.324 5.357 30 40 JKEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1O 409311165 FPECUDRAYNHENE-UHFFFAOYSA-N 496.405 5.532 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)C)c2ccccc12 409337578 ZFQKQKIEAJYQKE-UHFFFAOYSA-N 465.395 5.838 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc2cc(Cl)ccc2o1 409361347 RYPVWCVQBLVTOJ-UHFFFAOYSA-N 481.990 5.871 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)oc(-c2ccco2)c1-c1ccco1 409378032 MSPPOEMCVRUGCF-UVHMKAGCSA-N 473.828 7.243 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC#N)c(Cl)c1 1531225025 IBKUKXRAHQRBRI-OPEKNORGSA-N 494.176 5.203 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccc(F)cc3)sc2c1 703124 XVBPKKWFNFIQGL-DEOSSOPVSA-N 498.535 6.581 30 40 JKEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@H]1C)C2=O 2133169 KCFYVKPBFAIXGS-FTWDSPQQSA-N 470.477 5.247 30 40 JKEB biogenic C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)cc1C 2363229 JXSHPZDPIJEMFX-UZXDDYOISA-N 489.666 6.412 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C\c2cccc(Cl)c2Cl)C(=O)N1c1ccccc1CC 2740416 MHIGHFWKUVYYOT-LEPGYMSLSA-N 481.448 7.927 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2cc(/N=C/c3ccc(N(C)C)cc3)c(Cl)cc2Cl)cc1 3075014 ZRMBYOHECWIGSQ-AFUMVMLFSA-N 462.402 5.919 30 40 JKEB CCOc1ccccc1N/C(S)=C(/C(=O)c1cc(C)c(C)cc1C)[n+]1ccc(C(C)(C)C)cc1 3251294 KMAPCSXSPIDDOC-UHFFFAOYSA-O 475.678 6.646 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(OC)cc1 3442066 KBCUJBFUTUCUDF-UHFFFAOYSA-N 486.622 6.061 30 40 JKEB Cc1c(/C=N/c2ccc(N3CCCCC3)cc2C(F)(F)F)c(O)n2c(nc3ccccc32)c1C#N 3633434 WSPAGELFGXPVLS-IBBHUPRXSA-N 477.490 6.133 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C 8441736 WONFWSCRTWEADU-RUZDIDTESA-N 483.967 5.816 30 40 JKEB Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c1C 8445804 LKLSOXLOXUZVJI-UHFFFAOYSA-N 484.024 7.288 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 8742874 RYLJTXLBBHCGLX-RUZDIDTESA-N 479.617 5.696 30 40 JKEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2cccc(Cl)c2)o1 8820949 PNHSQIQJLHQCLR-WOJGMQOQSA-N 459.752 6.254 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 8821123 UNVBRKOUMZVHOW-LICLKQGHSA-N 460.298 6.053 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 8838322 HGOYMTIEFPDGSO-DEOSSOPVSA-N 499.051 5.566 30 40 JKEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 8845804 IBXFYBIMHUEDCZ-RCDICMHDSA-N 489.597 5.250 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8973905 UVBIAGYAVCEFCZ-HSZRJFAPSA-N 454.551 6.004 30 40 JKEB C=CCc1ccccc1OCCOc1cccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1 9057073 GCNGNPYODQPNMF-PLRJNAJWSA-N 473.619 6.279 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9243900 HSARWYDMTFNXJF-IBGZPJMESA-N 472.722 5.474 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@H]2c1ccccc1 9482698 XEDURYKMDXKHRE-NDEPHWFRSA-N 452.554 5.909 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@@H]2c1ccccc1 9483163 ZDKYXOPDRBZXTN-MUUNZHRXSA-N 486.015 6.595 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 9969620 YTNSCGIRIMWPDK-AREMUKBSSA-N 480.520 5.341 30 40 JKEB COc1ccc(/C=C(/C(=O)c2cccc(Cl)c2)c2nc3ccccc3[nH]2)cc1OCc1ccccc1 12564313 MGLUCKRAINELOM-JLPGSUDCSA-N 494.978 7.227 30 40 JKEB Cc1ccccc1NC(=O)c1c(C)nc(SCc2ccccc2)c(C#N)c1-c1cccc(F)c1 13018451 QKXAFPSINUGGSI-UHFFFAOYSA-N 467.569 6.921 30 40 JKEB FC(F)(F)/C(=N/C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)NCc1ccc(Cl)cc1 13303469 GXKHTEMHPFMGCN-UHFFFAOYSA-N 474.093 5.886 30 40 JKEB N=C1S[C@H](/C(=N/c2ccccc2)c2ccccc2)[C@H](c2ccc(F)cc2)N1c1ccccc1 16450768 NHDUOPXJCYGFFO-WOCBWDTMSA-N 451.570 7.245 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20081073 XMZIDHBPLVDHOT-MUUNZHRXSA-N 498.623 5.412 30 40 JKEB CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@@H]3CC[C@]12C 36371731 WFMIEDXFOXOURC-RFGLKKLPSA-N 478.761 9.353 30 40 JKEB Cc1cccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)c1 83309873 ITUKWQGBILCNQM-BKUYFWCQSA-N 466.404 6.057 30 40 JKEB CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1 97959788 UWRKUDWTQPVCGX-SDGJFRJFSA-N 451.636 5.762 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2nccs2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 100881415 REXIYBZKTCPYOE-GFDWPABASA-N 487.404 5.071 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(C3CCCCC3)C1=O)S2 102153006 ODUQPVBHSLBCTA-NPGCFZLRSA-N 469.607 6.141 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102495049 JXTPMKKUQLFATP-YDJIHCHBSA-N 484.961 5.057 30 40 JKEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 102874866 PNWFUJBNBQJTIS-ZLYDLHQSSA-N 498.579 5.206 30 40 JKEB CC1=C(C(=O)CC(=O)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)Sc2ccccc2N1 104274617 CZSCBCCMDMNCPL-UHFFFAOYSA-N 455.750 5.563 30 40 JKEB N#CC(C#N)[C@H](C1=C(O)[C@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O)c1ccc(Cl)cc1 226918062 JHLGZEJHQPOMRM-SGNDLWITSA-N 482.992 6.419 30 40 JKEB O=C(O)COc1ccccc1/C=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O 408527683 BIJOFUXLMUZVPJ-BXHPTCRHSA-N 499.375 6.265 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 408528721 FDAVDGRVQHNHHE-MOSHPQCFSA-N 455.366 6.464 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1C=C[C@H]2C12CC2 408719084 IMTJSOKBMLCEHB-JWHTWQEZSA-N 467.352 5.104 30 40 JKEB COc1ccc(/N=C\c2cc(C)n(-c3sc4c(c3C(=O)Nc3ccc(C)cc3)CCCC4)c2C)cc1 408813039 DHLCJTHGNQEHSZ-MNBJERMJSA-N 497.664 7.354 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc1OC 408863986 SECDKVQGEHSHFW-XYYREDEPSA-N 450.604 6.277 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccccc3OCc3cccc(F)c3)cc1)N2 408938629 LHHZDMLPQGRWMD-YWRRZTAVSA-N 488.606 8.290 30 40 JKEB CCN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccc(C(=O)O)cc1 409014622 XPYQNCVKEKXCJH-VASVRFFCSA-N 496.386 5.562 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1 409086725 AVDTVVXNRMUJML-JCMHNJIXSA-N 474.582 5.037 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)SC1=Nc1ccccc1 409200690 JTJIIZPNORNWOP-XMIRZNSJSA-N 458.587 5.503 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409208247 BJTJXOSWVBRGPJ-CCVNUDIWSA-N 471.384 6.777 30 40 JKEB Cc1ccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)cc1Cl 409218734 KCUQQKGALGMOPO-AMVVHIIESA-N 484.861 8.272 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1C 409312873 ADXMPASKPLMGQA-INIZCTEOSA-N 481.438 5.772 30 40 JKEB C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)SC1=S 409339126 SAEGJACRMDBREX-YBFXNURJSA-N 456.976 5.186 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc1OCC 409345613 IIYQDFBTGDRNMN-WQRHYEAKSA-N 466.411 6.363 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1cccc(F)c1 409406989 ZELJNGMOFMGPJS-UHFFFAOYSA-N 493.538 6.063 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1c(OCC#N)ccc2ccccc12 1531124495 XSNRHQQLNHMOFJ-MBTHVWNTSA-N 489.373 5.394 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC(C)C)c(Cl)c1 1531234213 NRWNGJCLTSUUOV-OPEKNORGSA-N 497.220 6.088 30 40 JKEB CC(=O)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383826 QWKMXEMWCUSLQY-LGJNPRDNSA-N 452.297 5.178 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1 1531383870 RPUKIJRHRGZLDW-OCSSWDANSA-N 475.504 5.253 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc2ccccc12 676469 AKFGFBZQCNLRST-KCWXNJEJSA-N 497.591 5.782 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1 781626 GWVNGQIBRMMOST-AVRWGWEMSA-N 465.977 5.662 30 40 JKEB COc1ccc(/C(=N\OC(=O)c2ccccc2C)c2nccc3cc(OC)c(OC)cc23)cc1OC 2137538 XVOYQETVRKGIKG-URGPHPNLSA-N 486.524 5.187 30 40 JKEB biogenic Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 2316409 ZJUSXZVMLXZJDW-UHFFFAOYSA-N 491.425 5.896 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c(OC)c1 2425619 RKAGGCHHEWUGRY-QRQIAZFYSA-N 493.515 6.657 30 40 JKEB C=CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nnc1-c1cccnc1 2782867 VXVKBFZBDPCTCL-UHFFFAOYSA-N 471.973 5.839 30 40 JKEB Cc1ccc(Nc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1C 3339882 HNGOPKVQBBUAPM-JOCHJYFZSA-N 462.962 5.682 30 40 JKEB N#Cc1ccsc1NC(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1 3366900 VTEPRGGJZFTKKD-UHFFFAOYSA-N 454.573 5.727 30 40 JKEB CCCCCC(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 3625415 WGTMMBWOZTTZQE-UHFFFAOYSA-N 494.628 6.581 30 40 JKEB CCOc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC 4082242 VSYGMRDALMBHGZ-DEOSSOPVSA-N 499.449 6.695 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4199731 LHWOTOQRFIGKNX-CRYYWNKWSA-N 469.497 5.611 30 40 JKEB O=C1c2ccc(/C=N/Nc3ccccc3)cc2C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 4265554 QPXJTMJQELXUCR-JQAMDZJQSA-N 464.135 6.522 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1 5944467 MPFDBFVPHCIVKT-LQKURTRISA-N 480.033 5.953 30 40 JKEB CCOc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1 8437047 ZPWWMKVZMAAHDL-ZHZULCJRSA-N 459.498 5.676 30 40 JKEB CC(C)(C)c1ccc(-c2cc(-c3cccs3)nc(CSc3ccc(F)cc3)c2C#N)cc1 8444361 SBSJCVGIFCMBMU-UHFFFAOYSA-N 458.627 8.078 30 40 JKEB COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3C=Cc4cc(Cl)ccc4N23)cc1 8809676 NJDIJUPODAHABY-CYXNTTPDSA-N 465.940 5.633 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9065873 ABRITPNTGWZCCJ-NXLSWJSLSA-N 485.024 5.282 30 40 JKEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 9282183 KNHGXWNYYKTSFO-XMMPIXPASA-N 476.960 5.548 30 40 JKEB Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5ccc(F)cc5)n24)COC(C)(C)C3)cc1 9488386 FETUVTRFZNUCDM-UHFFFAOYSA-N 473.577 5.936 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1 12756584 QMUHUCTZXYNZFM-MHECFPHRSA-N 486.597 5.099 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccco3)cc2)c1 13552973 JAWVUFSBWPGMDM-VWLOTQADSA-N 469.493 5.539 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)c1 14257501 UISMNFRYOGIPRL-UHFFFAOYSA-N 484.592 6.614 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(Cl)c2)SC1=S 16732682 LEYJTHUTMFNVII-STZFKDTASA-N 482.030 5.979 30 40 JKEB CCCCN(C)Cc1c(O)cc(C)c2c1O/C(=C\c1cc3cc(Br)ccc3o1)C2=O 20647738 VRUUNMIPXBSLSV-MTJSOVHGSA-N 470.363 6.057 30 40 JKEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCc1ccc(C)cc1 20763373 NTJIDMJGRFRFJF-JFLMPSFJSA-N 483.406 5.868 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 25181424 MILRREMCECTPGL-HSZRJFAPSA-N 489.081 6.272 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(Br)c1 35164417 GOKZCSHVNHURQW-NRFANRHFSA-N 465.432 5.026 30 40 JKEB O=C1C(=C(SCc2ccccc2)SCc2ccccc2)CC/C1=C/c1ccc(Cl)cc1 51329910 FMNNCLYQCXVCQF-QJOMJCCJSA-N 463.067 8.165 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 59193565 DWHVXCWFBZURHC-UHFFFAOYSA-N 464.945 6.056 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102518788 BZWDAWLEPNMPTA-JBCNATCCSA-N 462.502 5.778 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 102540543 VAFYJCNIGYMNEF-YDJIHCHBSA-N 458.297 5.217 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102735079 WPQPFNIZWSKDNN-JLPDLQRYSA-N 481.592 5.929 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc(F)c3)sc2c1 102875626 QPCUWDLGNHBFEQ-LFVOPCPISA-N 466.515 5.132 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102928981 UJSAITMZOOQINS-MOBKVPTQSA-N 474.607 6.416 30 40 JKEB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 103757022 WVHHPKRXVPCXGJ-UHFFFAOYSA-N 459.308 6.784 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(Br)cc2)cc1 104085955 OBFYFAJXLAJRDX-MRJHHRETSA-N 464.315 5.084 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1 104365245 PCOKKNJGUXTQGU-WEMUOSSPSA-N 476.731 7.654 30 40 JKEB C=CCn1c(C)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc21 110234540 NJHGXGOGQQQQNG-RDRPBHBLSA-N 453.611 7.079 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC 110708218 QAGUASUCFQRGAG-XQNSMLJCSA-N 499.654 6.539 30 40 JKEB C=CCOc1c(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cccc1OC 408529768 JGTWNQUZXKGTTF-PDGQHHTCSA-N 460.349 5.259 30 40 JKEB COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(/N=N\c3ccc(C)cc3)cc2)C1=O 408537762 XCHPTKBKUMPJCS-UOXWVOPISA-N 455.474 5.021 30 40 JKEB C=CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccccc1 408567093 GKGKQMRNLVWKIL-LJQANCHMSA-N 475.368 5.013 30 40 JKEB COc1ccc(C(=O)/C=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1 408657573 IMZMZZOJTBLLCG-LFYBBSHMSA-N 498.329 5.850 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(O)cc3)c2-c2ccccc2)cc1 408740179 AIQJXHHJMZYNMX-WEMUVCOSSA-N 458.561 7.666 30 40 JKEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)S1 408785368 YXIXEGRHUJJVSD-BKUYFWCQSA-N 466.404 6.057 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408842742 AYBSOZCMHKPFRC-JXKYSLRESA-N 495.601 5.613 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)c2ccccc21 408882523 QNLKURSQZSHMPT-MTJSOVHGSA-N 483.977 5.066 30 40 JKEB COc1cc(/C=N\c2ccc(I)cc2)ccc1OCc1ccc(C(=O)O)cc1 408967192 QJESNCSLXCEIJZ-CFRMEGHHSA-N 487.293 5.328 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408985211 AFXSRBUPRVTWJW-YSMPRRRNSA-N 490.600 6.620 30 40 JKEB Cc1cc(C)cc(N=C2S/C(=C\c3ccc(Sc4ccc(Cl)cc4)s3)C(=O)N2C)c1 409016422 SPSZBNPUPMUOKC-QUXILYDTSA-N 471.072 7.403 30 40 JKEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)c(Cl)c3)C(C)=C2C(=O)OC)cc1OC 409019424 SMRZSXRMSIBDLH-UNOMPAQXSA-N 453.922 5.099 30 40 JKEB CC(C)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br 409056481 DZXAEUOKUGCCEV-UXTWZOPHSA-N 475.364 5.168 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(I)c1OC(C)C 409065248 HARALNUNVIAKBB-PGGKNCGUSA-N 493.267 5.337 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)ccc1OCC(=O)O 409087476 YWFAKQLPQHLLHS-GQCLMTPZSA-N 474.966 5.072 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)o1 409090280 LYVGKRPGAHFBCQ-PJAVDKHJSA-N 463.559 6.698 30 40 JKEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1 409093188 XYHPUHURYGLWCG-ZDKKOKEMSA-N 459.659 6.968 30 40 JKEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(OCc2ccccc2)cc1 409106233 MTHOLBMZAWOYPS-IBBHUPRXSA-N 464.491 6.533 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409174383 RSSDEVITSQOYNN-YBFXNURJSA-N 485.359 5.131 30 40 JKEB Cc1ccccc1/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1 409186785 HVHMIFRSJLNRLD-CFRMEGHHSA-N 459.181 6.850 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409213996 WHDXFUIVIOLQNP-SLHJDRLVSA-N 453.402 5.112 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)CC)c(Cl)c1 409287992 BMYYYZSTDNSZGG-GFCCVEGCSA-N 497.220 6.088 30 40 JKEB Cc1cccc(COc2ccc(-n3c(C)cc(C=Nn4c(O)nc5ccccc5c4=O)c3C)cc2)c1 409353063 GEQHMIHWPODTTF-UHFFFAOYSA-N 478.552 5.279 30 40 JKEB Cc1ccc(COc2cc(N(C)C)ccc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531385087 SNGMUIWYTPXUOF-UZWMFBFFSA-N 488.591 5.899 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414755 HDPHWQGNQROUAF-SANMLTNESA-N 484.527 5.527 30 40 JKEB CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 2264334 JJOHVUCPXMUFDF-OKCVXOCRSA-N 456.594 5.122 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(Cl)c1 2426312 HUSGIXLFUAMJGP-UHFFFAOYSA-N 494.426 6.869 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 2735791 FQMNALNNYUUORX-XMMPIXPASA-N 489.996 5.959 30 40 JKEB Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3o2)c1 3033635 QUSBZWRVBKMVRW-OPEKNORGSA-N 455.739 6.984 30 40 JKEB Clc1cccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc45)ccc3o2)c1Cl 3113161 GUVGOHQLMFCNCF-WCMJOSRZSA-N 467.355 8.859 30 40 JKEB N#Cc1ccc(/C=N/n2c(-c3cccc(Br)c3)cs/c2=N\c2ccccc2F)cc1 3269046 SOZVKAJBSLAKKF-FORJQHLJSA-N 477.362 6.104 30 40 JKEB FC(F)(F)c1cc(C(F)(F)F)c2ccc(N/N=C/c3ccc(Cl)cc3Cl)nc2n1 8781666 QTCHJVIDFUENOZ-IOXBOXJCSA-N 453.173 6.420 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C#N)C1 8896344 SWQBWEJQQPUVDN-NSHDSACASA-N 490.437 6.438 30 40 JKEB CCOC(=O)/C(=N\Nc1ccccc1C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 9144473 WJYLPRJDHJAJCI-WEMUOSSPSA-N 457.559 5.324 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 9270903 ABJAONFWQGSMTA-SANMLTNESA-N 494.632 5.183 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc([C@H](C)CC)cc3)cc2)SC1=S 9679416 ZYLTZWDSJDBHIM-CBTVAOKPSA-N 467.656 6.435 30 40 JKEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1 9968659 BLBIGJUEVKSAJW-BCHFMIIMSA-N 459.387 6.737 30 40 JKEB Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nc3ccccc3c2=O)c1C 10211563 OOBSOCQUILBFDV-UHFFFAOYSA-N 486.572 5.181 30 40 JKEB Cc1ccc(-c2c(C#N)c(SCC(=O)Oc3ccc(Br)cc3)nc3c2C(=O)CCC3)o1 12274921 JTGUEMKFZBXENV-UHFFFAOYSA-N 497.370 5.501 30 40 JKEB COc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2/N=C/c2ccccc2C(F)(F)F)cc1 12311352 WKKPGMGUKYHBAA-PZQMRXLRSA-N 471.479 6.498 30 40 JKEB COc1ccc2ccccc2c1/C=N/n1c(-c2ccc(OC(F)F)cc2)cs/c1=N\C1CC1 12528700 IAYFPPVODRGASL-NRYRVBFMSA-N 465.525 5.925 30 40 JKEB C=CCn1c(C)cc(C(=O)COC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)c1C 12638017 WOSCBBRJCUMUQG-UHFFFAOYSA-N 482.005 5.752 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@]1(O)O[C@@H]2c1ccccc1 12657150 XZZPIAIYKCQMDS-ZDDXEENPSA-N 468.637 7.186 30 40 JKEB biogenic C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1cccs1 12660379 GHNHRYJACXZOME-YPZLOKHQSA-N 483.674 5.588 30 40 JKEB biogenic C=CCNC(=S)c1c(-c2ccc(C)cc2)c2c3n(c(CNc4ccc(Cl)cc4)nn13)CCCC2 15022091 YHUZDAHMWWTIRC-UHFFFAOYSA-N 490.076 6.164 30 40 JKEB C[C@@H]1CCC[C@@H](C)N1N1C(=O)/C(=C\c2ccc(OC(F)F)cc2)S/C1=N\c1ccccc1 15910936 BRXAZULRYFFZAC-YGVGMPTCSA-N 457.546 6.070 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)cc1C 16805290 LOYOECATSKEADN-AREMUKBSSA-N 471.553 5.489 30 40 JKEB CC(C)(C)c1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)cc1 25396157 OGBLBUGQCLTGPO-SAPNQHFASA-N 485.425 7.495 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F 26459034 YGVBTGSHOICVJM-FQEVSTJZSA-N 476.287 5.513 30 40 JKEB N#CC1(C#N)[C@H](c2cccc(O)c2)[C@@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@H]21 43732705 GJPNRQJYXQOAEA-NHKHRBQYSA-N 467.528 5.830 30 40 JKEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cccn3-c3ccc(Br)cc3)cc2)cc1 59303430 KTOXWHJWMBTKKA-PCLIKHOPSA-N 478.371 7.050 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1ccc(O)cc1 100888115 VSZHZNCVBMKCOC-HXUWFJFHSA-N 477.561 5.108 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102710888 PLEGNSUZVOSZJE-CJJGVWJISA-N 470.569 5.362 30 40 JKEB Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1Cl 102931938 WFOFDHMSRHYIAE-VBMGMRCRSA-N 487.990 7.471 30 40 JKEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC 102932049 OSPMYZGAUSOFCL-HFEWCJDKSA-N 490.537 5.150 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@H](O)c1cc(OCC)nc2ccccc12 104337249 WZXKUBGRMRVKAJ-NDEPHWFRSA-N 456.715 7.690 30 40 JKEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 118929234 RYLQXYGKSQBUBH-GAOWPMGHSA-N 486.718 6.707 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)c1 408663826 OXSAGLHEDVKZBJ-HSZRJFAPSA-N 480.649 6.580 30 40 JKEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)S1 408758654 OODTZPCLCQTUFW-GRSHGNNSSA-N 473.337 6.152 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 408795382 MFAKKEQGPKJMNI-RUZDIDTESA-N 467.521 5.016 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)Cc1ccc(/C=N/c2ccccc2)o1 408821427 HGJLHYRPBGWTFF-WPWMEQJKSA-N 464.974 6.075 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1 408847133 LSXONKUVXCWOQF-UUYOSTAYSA-N 468.937 5.958 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408886420 HADMWWOFPQJQGA-ZDLGFXPLSA-N 460.298 6.053 30 40 JKEB Cc1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2I)cc1 408910192 JNKFJFHKVPFOBC-QRVIBDJDSA-N 487.297 5.533 30 40 JKEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccc(C)cc1 408915766 ZVQHOQJLKMGVDQ-PZFZDNBUSA-N 495.000 7.009 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 408984577 JDCJHBPTSOWJJQ-VULFUBBASA-N 488.525 5.701 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccccc5s4)o3)S2)c1 408992436 RZBOJFPQVAWSHU-UNOMPAQXSA-N 463.609 6.549 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)C1=O 408996241 GZCRMICPPXFJRC-ONUIUJJFSA-N 494.616 6.542 30 40 JKEB C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(OCc2ccc(Cl)cc2)cc1 409052200 IRJRIWQBMYHSCH-JVWAILMASA-N 478.961 6.787 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(C(=O)O)cc3)c2)C2=C1CCCC2=O 409075119 USRXCPNJTALUKC-UHFFFAOYSA-N 471.553 5.397 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409081176 OZSOVISDVPHYJY-VOYPSTMSSA-N 455.366 6.811 30 40 JKEB CC(C)Oc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2 409087176 AYSQYZFUPMVVPJ-BCTLRTMBSA-N 474.670 7.689 30 40 JKEB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409104302 CLQFQQSBTWPKOM-AMVVHIIESA-N 465.431 5.977 30 40 JKEB C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409121853 YIMVFCCIYRPUFQ-UHFFFAOYSA-N 486.033 6.464 30 40 JKEB COc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 409144175 JGMDRRRIFKNLIQ-GIBKVHAFSA-N 458.517 5.075 30 40 JKEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccc(Cl)cc1 409161632 WRPXSZSWOKRQCS-ZMOGYAJESA-N 490.968 6.036 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC(C)C)C2=O)o1 409170083 SPEINTVPECOLDC-HRRUJZEASA-N 461.543 6.423 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1C(C)C 409202687 SVKQJIINFFEUHM-LMXQCESDSA-N 486.468 7.086 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc5ccccc5c4)cc3)c2C#N)C1 409202976 TZPAAQOSYLEOET-UTOCKENXSA-N 478.661 8.254 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409217094 RMNHWCYXERZGDJ-BRJLIKDPSA-N 484.788 6.482 30 40 JKEB C=C[C@H](CCCCCCC)[C@@H]1C(O)=C(C(=O)[C@H]2[C@@H]3[C@@H](C)CCC[C@@]3(O)C=C[C@H]2C)C(=O)N1O 1772591534 DJJMSZCINCMJLQ-RJMJISHYSA-N 459.627 5.120 30 40 JKEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccc(OC)cc1 949848 GBAZYUXPXFSMGM-UHFFFAOYSA-N 495.605 5.057 30 40 JKEB CCc1ccc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)cc1 2266861 TXAGFWIPIBEGPE-UHFFFAOYSA-N 457.365 5.884 30 40 JKEB CCc1c(C)sc(N[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(=O)OC)C(F)(F)F)c1C#N 2287226 UFLWLPOMKJFCBM-GOSISDBHSA-N 494.322 5.071 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1OC 6442301 PDHROERKUJIELA-UHFFFAOYSA-N 495.604 6.344 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)sc2c1CCCC2 6474626 ZCBWHZQWDRDCLT-UHFFFAOYSA-N 487.610 5.183 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(Cl)cc4Cl)c3C)C2=O)c2ccccc21 8993291 MNCFSVFTVAUIEO-BRJLIKDPSA-N 478.375 7.472 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1 9233016 WVHALGIAOKSOOR-FQEVSTJZSA-N 480.542 5.679 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 9240994 ZFVWFZBSQJCICK-JOCHJYFZSA-N 474.513 5.617 30 40 JKEB C=CCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)c1ccccc1n2CC 9308933 XJLFGOLXGJWIBY-UHFFFAOYSA-N 484.563 5.906 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2Cl)C3=O)cc1 9420093 GBYZTMUQUJPIRC-FBHDLOMBSA-N 461.322 5.686 30 40 JKEB CCOc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc(OCC)c1OCC 10039398 ZRFNOBQMTSIIMC-AWEZNQCLSA-N 487.647 5.067 30 40 JKEB COc1ccc(/C=N/N=C(/S)Nc2ccccc2)cc1COc1ccc(Br)cc1 13496594 ATGMQSJVJWROII-ZVHZXABRSA-N 470.392 5.769 30 40 JKEB COC(=O)c1ccc(NC(=O)c2c(/N=C/c3ccc(OC)c(OC)c3)sc3c2CC[C@@H](C)C3)cc1 15945898 CITLJTAPXPGXCH-NEZLHVBRSA-N 492.597 5.680 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1c(O)nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 17155935 GEMZEKRBCDJGAL-LJQANCHMSA-N 478.505 5.086 30 40 JKEB CN(C)c1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1 18062342 HNIDRQLQNUXGDL-XQJLQDCESA-N 471.648 7.381 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 19798188 SVEPIMXVOAFWDG-HSZRJFAPSA-N 456.369 5.747 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)c(OC)c1 22145128 ZQTKZJAFAKBJKW-ADXZGYQBSA-N 462.549 6.210 30 40 JKEB O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 22574788 BGUCTYNRJKDVKT-CBZJRKILSA-N 464.956 6.587 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1cccc(C(=O)O)c1 35669302 UOKJWTOVVHVSMD-FXDVSAFYSA-N 487.364 6.576 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(Cl)cc1 38194878 OXMYSDKVOXJVSH-VROXFSQNSA-N 491.729 5.439 30 40 JKEB CCCCCCCCCCn1c([C@H](CCSC)NC(=O)c2ccccc2)nc2ccccc21 98005930 WMXXDSJGFGYADC-VWLOTQADSA-N 465.707 7.401 30 40 JKEB O=C(/C=C/NNc1ncc(C(F)(F)F)cc1Cl)c1ccc2noc(-c3ccc(F)cc3)c2c1 100411981 XPQVAJSXVWKJTA-BQYQJAHWSA-N 476.817 6.014 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 101072464 ZCSQZGJXOIYOEP-NHFXJNLRSA-N 483.749 5.119 30 40 JKEB CN1C(c2ccc(Br)cc2)=CS/C1=C/C(=O)c1ccc(Br)cc1 101579373 VLSLBCZUNWLKAD-VCHYOVAHSA-N 451.183 5.913 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl 102506956 AEZNQILYXNSHTH-HOGKFDNTSA-N 491.415 5.074 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc(OCC)c1OCc1ccccc1 106707071 MNELZZJXVCJLMH-IMRQLAEWSA-N 499.632 6.938 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)SC1=S 408571528 BODHWYZLARQKNJ-UNOMPAQXSA-N 458.992 5.053 30 40 JKEB C=CCOc1c(Br)cc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1Br 408574001 UJJWFJDATZGERI-HNNXBMFYSA-N 480.156 5.666 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc5ccccc5c4)c3C)S2)cc1 408758155 HAQKGOVGIQHGCN-ONUIUJJFSA-N 451.595 6.701 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)ccc4C)c3C)S2)cc1 408760756 FMYRDVPHTRRXPV-UCQKPKSFSA-N 459.571 5.555 30 40 JKEB CCN(CC)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 408768943 MNOCSVKXTNUULZ-WGOQTCKBSA-N 485.413 6.604 30 40 JKEB C#CCOc1cc(Br)c(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408783181 KYXZBQSOJYZPQH-QCHPHUCNSA-N 487.419 5.022 30 40 JKEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)c2ccccc21 408819316 PXPTVYUAYCJRMS-MTJSOVHGSA-N 467.978 5.366 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)S1 408873095 MVDHOFDLDAZCFA-FMCGGJTJSA-N 466.006 6.265 30 40 JKEB C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC 408885592 CLJQGAHDFLKKBR-UHFFFAOYSA-N 482.020 5.724 30 40 JKEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccccc1 408913274 SMIDXNPIXZABFQ-JIYOKMGMSA-N 495.560 7.220 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N\c1ccc(C)cc1 408914174 VVPFAXPXXZYKSS-KWUUABPOSA-N 465.622 6.930 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 408932629 YJSSLZGNPIZDIW-CFRMEGHHSA-N 466.928 5.308 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccc2ccccc2c1 409014103 OXGIZHUQFPWIDU-WNOHRPASSA-N 488.410 6.627 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 409036710 LQKNHDNXSDEKEI-SBXMUCCLSA-N 497.625 6.940 30 40 JKEB C=CCn1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409077735 FZFVGEVCRHRJBG-NMQPEJGJSA-N 499.680 7.313 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Br 409080807 OIFZVYKAUSZCOX-ACWMPWAISA-N 491.410 6.823 30 40 JKEB Cc1cccc2c(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c(-c3ccccc3)[nH]c12 409086534 ZZOIUESIOVPUOP-UHCIHMBKSA-N 451.639 7.978 30 40 JKEB C=CCc1cc(CNc2cccc(Cl)c2C)cc(OCC)c1OCc1ccccc1Cl 409110578 WSLVENKHQXQNEU-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 409138447 BVKHTHIROAZVHJ-ZDLGFXPLSA-N 477.756 6.307 30 40 JKEB C=CCN1C(=O)N/C(=C\c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409144292 NVDJYDUXMHSQBH-BKUYFWCQSA-N 493.357 5.269 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409201341 LQRQOXRGIIXWBP-YPXUMCKCSA-N 473.614 8.592 30 40 JKEB CC[C@H](C)Oc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1Br 409245838 ZSKQEIPICVOSNU-PMOKURHQSA-N 477.399 6.389 30 40 JKEB COC(=O)c1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409285506 WUUGUUAAYYEZFS-UHFFFAOYSA-N 482.584 5.521 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Sc1ccccc1 409314418 KLMKEMLVFGXLGT-QGZVFWFLSA-N 492.442 6.706 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)CC 409327636 VJGZTFCAABHSRT-MRXNPFEDSA-N 456.384 5.561 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc1OCC 409331885 PFWKNDFDQYTOJT-UDWIEESQSA-N 461.992 5.718 30 40 JKEB C=CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OCC 409333885 KEHPLMWSVWHLGD-UHFFFAOYSA-N 484.394 5.347 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409360485 ADIUQBHFDDXYLZ-QFIPXVFZSA-N 498.052 5.284 30 40 JKEB CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531192149 GLOSPQFZJCWYJU-MSXFZWOLSA-N 462.775 5.391 30 40 JKEB CCOc1c(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 1531382741 JRWOMCCTZDRCGA-YSMPRRRNSA-N 478.346 5.116 30 40 JKEB CC1=C(C(=O)NC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 1097255 HQJDCDRRUGWRSU-DWXRJYCRSA-N 461.993 5.155 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N\c2cccc(C(F)(F)F)c2)N=C1O 1266855 FEWJQINOHZUQFC-YPKPFQOOSA-N 468.254 5.522 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 1456283 ZYGXZSCGUCWKMF-NSYGIPOTSA-N 481.614 5.326 30 40 JKEB Cc1cccc(/N=C2\S/C(=C\c3ccc(-c4ccccc4Cl)o3)C(=O)N2c2cccc(C)c2)c1 2807350 ASBOGEIBDKTXRO-DUPRQXJUSA-N 485.008 8.025 30 40 JKEB CCC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Cl)c4O)cc3)nc2c1 3083643 TWYKNRUXUPMFIA-LYIFJOSZSA-N 453.369 8.161 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 6245881 SKMWUYZCLWAJCK-UHFFFAOYSA-N 487.987 7.119 30 40 JKEB O=C1/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)S/C(=N/c2ccccc2)N1C1CCCCC1 8424697 LIWGUIKUWGHLJT-PJCBNKFBSA-N 451.504 5.260 30 40 JKEB CCN(CC)Cc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC 8817159 HMFTTWAOFBXAIS-UHFFFAOYSA-N 465.634 5.937 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 8988124 HGYOKLAVEVMACM-OAQYLSRUSA-N 460.511 5.298 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccc(OC)cc4)c3C)C2=O)c2ccccc21 8993461 UXJURFWGVUFOKV-MFKUBSTISA-N 489.549 5.362 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 9233817 UXAHJRPMHHCCRZ-ZHHPLPSFSA-N 454.998 5.227 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 9270373 RRWPYGGXERCUTL-QHCPKHFHSA-N 472.541 6.144 30 40 JKEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9464839 RQEXLGPJJNYXEQ-XMMPIXPASA-N 498.560 5.467 30 40 JKEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1-c1ccoc1C 12752941 QOHACRVJICGQNG-GOSISDBHSA-N 495.655 5.626 30 40 JKEB CC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2cccc(C)c2)cc1 13286063 MRIDKUMUBTVAQV-SCMILFJUSA-N 471.607 6.376 30 40 JKEB Cc1ccc(-c2nc(C#N)c(N/N=C3\C(=O)N(Cc4ccccc4F)c4ccccc43)o2)cc1 13810194 PILHKKXWNCAYAW-WMMMYUQOSA-N 451.461 5.024 30 40 JKEB C=CCn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 14408349 NEZLSMGYYMDGBN-GIBKVHAFSA-N 457.533 5.053 30 40 JKEB Oc1ccc(/N=N/c2cccc3ccccc23)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1 16526185 RAHAIKSZMGFUIN-RRCVGMJBSA-N 486.506 8.659 30 40 JKEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 16741791 RYUOWFLGCRRZDF-DEOSSOPVSA-N 473.525 5.127 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N/c2ccc(Cl)cc2Cl)N=C1O 17196180 JOZPXTFQUFPWAR-YPKPFQOOSA-N 469.147 5.810 30 40 JKEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc1OCc1ccccc1 18196834 AGUXNFMDRLWXHY-MHZLTWQESA-N 455.510 5.567 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)c(C)c2)OCO4)cc1OC 18199958 SQHWZNNZQRSREE-AFJIDDCJSA-N 483.564 6.008 30 40 JKEB CC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 36093480 UTPGHJHEAGQVEP-IZNZCJHFSA-N 466.404 5.846 30 40 JKEB CCc1ccc(C(=O)/C(=C\Nc2ccc(OC)cc2)S(=O)(=O)c2cc(F)ccc2F)cc1 67340825 OSUPOOKMTUYVAW-HZHRSRAPSA-N 457.498 5.146 30 40 JKEB O=C(O)C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 95681645 HVTQXQHCPONZQV-BYPYZUCNSA-N 464.071 5.286 30 40 JKEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3F)/C(=N\c3ccc(F)cc3)S2)cc1 100129110 DDZWCWVEMCGXLL-XKJZTMLSSA-N 495.551 5.176 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@H]2c2cccc(Br)c2)no1 101101620 FUUMJPKEAOJIGY-YDJIHCHBSA-N 479.286 5.118 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)sc1C 102519101 SSTGTTKXQYWBSJ-MRJHHRETSA-N 450.535 5.649 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102679422 CJNVVCCGQFGFCD-IUOUCKIRSA-N 460.555 5.216 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102876911 NFZOUNWDGWQZPF-NGAXIMOQSA-N 483.564 5.073 30 40 JKEB C=C(C)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CO[C@H]1c1c(C)noc1-c1ccccc1 257250232 JLRMZDCRWLOTIU-XUZZJYLKSA-N 452.595 6.321 30 40 JKEB C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 257799627 ZTKZZRIVAYGFSF-MGRTVNSHSA-N 468.678 6.931 30 40 JKEB endogenous,in-man C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 408622885 WPTFOWANRSKUOV-UHFFFAOYSA-N 450.560 5.230 30 40 JKEB CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1Br 408754750 HZLISSZYNKBTMV-BOPFTXTBSA-N 465.800 5.955 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)cc(C)c1Br 408762103 CSKUOSLORKMXBY-ODLFYWEKSA-N 498.358 6.126 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc(C)c1 408845290 VSHMETKUKMMWQX-SANMLTNESA-N 465.549 5.706 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c([N+](=O)[O-])cc1OC 408911535 ZURQDFQRMIVREA-YCJCGMCGSA-N 489.553 5.459 30 40 JKEB CCn1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c2ccccc21 408916543 FACSKTAJDLDHDC-PDSYLDJCSA-N 481.577 6.164 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3ccc(C)s3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 408937938 RFCNDBFDPNRPFF-KPWFMKORSA-N 464.568 5.568 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc5ncccc5c4)c3C)S2)c1 408966521 NBILYIOGSQWVEM-MYYYXRDXSA-N 452.583 6.151 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408976025 OOEYPAXWCMHFMV-AFUMVMLFSA-N 493.386 6.902 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2)o1 409049579 WSPQLFJVGRPLCE-GYOGRMKZSA-N 478.935 5.826 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc(OCc4cccc5ccccc45)c3)c2C#N)C1 409080817 OKYFKLIDEMPUBO-LJTOANMOSA-N 478.661 8.254 30 40 JKEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C1=O 409084313 XOXZLTFBEDJUCM-UNOMPAQXSA-N 489.952 5.016 30 40 JKEB C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OCC)c1OCC 409093461 ZNTNZXGVZNHHKJ-PLRJNAJWSA-N 452.554 6.047 30 40 JKEB CCOc1ccc(/N=C2/S[C@@H](Cc3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2CC)cc1 409147647 YHPMSIZKYVBOGI-YPYXJLKGSA-N 467.418 5.985 30 40 JKEB N#Cc1c(/N=C/c2ccccc2OCc2ccc(Cl)cc2)oc(-c2ccccc2)c1-c1ccccc1 409162166 SJIKPHPCKRLJRS-QXUDOOCXSA-N 488.974 8.468 30 40 JKEB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)c1 409168899 VAJOCRNHGZGHQM-WSDLNYQXSA-N 458.495 5.150 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(Cl)cc2)nnc1-c1ccco1 409190589 ZVRWSPLAFKNPJZ-YDZHTSKRSA-N 453.911 6.021 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccccc1C(=O)O 409214274 XEMYGYVNMUXKAZ-ODLFYWEKSA-N 486.380 5.991 30 40 JKEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1CC(C)(C)C 409287514 WAOUYFZVRVVOGP-UHFFFAOYSA-N 454.618 6.636 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1 409306611 PRCYSPDUCDYIAM-UHFFFAOYSA-N 489.506 6.410 30 40 JKEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 409347789 RIOORWDERIFZEU-NRFANRHFSA-N 455.027 5.845 30 40 JKEB C#CCn1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)c2ccccc21 409351842 ZOGFMDWNOTXBJS-HNSNBQBZSA-N 453.545 7.441 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1c(OCc2cccc(F)c2)ccc2ccccc12 409402690 IVLBUEQAOUKJOZ-UHFFFAOYSA-N 499.545 6.817 30 40 JKEB O=C(C=Cc1ccc(OCCOc2ccc(C(=O)C=Cc3ccccc3)cc2)cc1)c1ccccc1 2049251864 AQPZRWUYAYIVFJ-UHFFFAOYSA-N 474.556 6.937 30 40 JKEB Cc1ccccc1/N=C1\S/C(=C\c2ccc(-c3cccc(Cl)c3C)o2)C(=O)N1c1ccccc1C 2073744 OGEDSYCYWJPQBY-XMVKSMNGSA-N 499.035 8.334 30 40 JKEB CN1CCc2c(sc(/N=C/c3cc(Br)cc(Cl)c3O)c2C(=O)OC(C)(C)C)C1 2302329 IMNUJYMUQSLWBQ-NUGSKGIGSA-N 485.831 5.563 30 40 JKEB C=CCN(CC=C)C(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 2773113 HIICWAWQCZEYQU-UHFFFAOYSA-N 463.419 6.776 30 40 JKEB CCCCCCCCn1cnc2c(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c(C)c(C)cc21 3133378 ROIWFUGKJFDIPX-UHFFFAOYSA-N 482.477 7.121 30 40 JKEB Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1 3663608 VSKKZMGXAGCJLP-YPXUMCKCSA-N 460.666 7.914 30 40 JKEB CCOC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 8818291 DMLWLGAVGHGTPZ-WEMUOSSPSA-N 457.559 5.324 30 40 JKEB CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 8980301 RTTLFOPNMOLBJG-JOCHJYFZSA-N 492.023 5.196 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl 9198312 ZCZXOJMUXJDBGO-DNOBIOAJSA-N 477.391 6.914 30 40 JKEB biogenic O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F 9357923 XTRWDAGZJMWUSW-YAOQVBECSA-N 467.418 6.027 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc2c(cc1Br)OCO2 9720629 YBWKYHIVVZSFOM-RZNTYIFUSA-N 472.147 5.376 30 40 JKEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1 9851171 COSLZKARROZTBK-PNJMJVHGSA-N 477.561 5.037 30 40 JKEB N#CCCn1cc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)c(-c2ccccc2)n1 12558332 CRMBWNPVCAKFQF-NKFKGCMQSA-N 460.562 6.497 30 40 JKEB N#CCn1c(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c2c1=O 13101924 MYPFPCSCAWGFAT-JOCHJYFZSA-N 498.608 5.147 30 40 JKEB C/C(=N\Nc1cc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc(Br)o1 13477764 QCYCSHOKSKTRNK-DHRITJCHSA-N 485.179 6.856 30 40 JKEB C/C(=N\Nc1cc(C)nc(-c2cc(Br)cc(Br)c2O)n1)c1ccc(N)cc1 13548670 CAGBCYCCWNVAJS-OPEKNORGSA-N 491.187 5.101 30 40 JKEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OCc3ccc(Cl)cc3)ccc21 13653943 VGVISDDAGWWEAX-AFPJDJCSSA-N 499.744 6.164 30 40 JKEB Cc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2N=C2CC(C)(C)NC(C)(C)C2)c1 16291142 VUJDUUVREHRFBQ-UHFFFAOYSA-N 460.622 5.552 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC 18200015 QFBSGLBMYKGSRS-WRHNGFHOSA-N 499.563 5.708 30 40 JKEB C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 22079408 DJFXTALRFPSQAL-UHFFFAOYSA-N 478.565 5.814 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4cccc(Cl)c4)c3C)C2=O)c2cc(OC)ccc21 28182602 QXNQAQXDYXAOEF-ZMFRSBBQSA-N 473.956 6.827 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(OC)c1 35164429 ZRGXERGPUQGORC-SANMLTNESA-N 478.633 5.566 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(Cl)cc3Cl)c2c1 35164843 TZWPNTMOLNNDFD-NRFANRHFSA-N 459.329 5.010 30 40 JKEB Cc1sc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccccc4)C(=O)N=C3O)c2C)c(C#N)c1C 59109488 WFHDENVCRKNKDK-RGVLZGJSSA-N 458.543 5.146 30 40 JKEB C=C(C)COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1OC 96221799 YMSHAWMDBIAYCP-OAQYLSRUSA-N 484.504 5.570 30 40 JKEB biogenic Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(Br)cc3)sc2c1 101072833 OVPDWXHSSJXWNM-LFVOPCPISA-N 495.354 5.587 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1 102500027 VVSAVHQWLQBMOL-JBCNATCCSA-N 460.942 5.884 30 40 JKEB CC(C)N1c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2[C@@H](C)CC1(C)C 223555108 TXOPEHJXEWEDOH-JSAWYMBLSA-N 495.692 7.996 30 40 JKEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 226691527 RGZFREJEEMJRJV-XBZQGOLBSA-N 459.549 5.374 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1ccc(F)cc1 408592619 MYPHQVLGCLQSIR-UVHMKAGCSA-N 469.310 5.598 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 408930318 VIXCFFROFGTJSQ-IEKQPEIGSA-N 485.049 6.358 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408939126 LTEJRLQDPGWEBR-BREWHQDZSA-N 485.027 7.881 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCc3cccc(C)c3)cc2)C1=O 409051857 GYOFMDRNBYUYDY-ULJHMMPZSA-N 499.588 5.436 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=N\c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c2C)c1C 409091423 QLKUEILQAYQLIH-GDFVXLMNSA-N 487.669 7.024 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409095105 HESCNPLFFSYWRS-VPUKRXIYSA-N 493.869 5.876 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Br)cc(I)c1O 409099285 KUKLRQQXURGCHY-CNHKJKLMSA-N 450.501 5.472 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(Sc4nc[nH]n4)c([N+](=O)[O-])c3)c2C#N)C1 409188920 KPSBWHRWFRMQAR-VXHUXDJESA-N 466.592 5.699 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCc1ccc(Cl)cc1 409217332 BKMIFECAQCZAPI-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB C=CCOc1c(Br)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409229472 POAGMHFPVUWAQI-KZWMQRDFSA-N 491.382 5.786 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1 409274685 FRUZFEQVHZYIGW-UHFFFAOYSA-N 455.533 6.045 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C)cc2)cc1 409283656 SEMJDQWDWPGALO-UHFFFAOYSA-N 476.374 5.491 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(Sc2ccccc2)o1 409303886 IJZQNOJWLJIUBG-UHFFFAOYSA-N 463.518 6.436 30 40 JKEB COCCn1c(C)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1C 409308846 YUGOMEOYZKTKHO-UHFFFAOYSA-N 468.479 5.029 30 40 JKEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)(C)C 409402760 JHUFMNBELPEONI-UHFFFAOYSA-N 475.976 6.175 30 40 JKEB CC(C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409406423 QOISISPJAMDVPN-UHFFFAOYSA-N 496.792 6.149 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OC(C)=O)ccc2ccccc12 1531282132 KPVNBHDQUDLHMW-PJAVDKHJSA-N 492.373 5.633 30 40 JKEB COc1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Cl)c3O)C(=O)N2C)cc1 1014373 XPUHYKWNQHWVQK-IRNZGAOUSA-N 453.745 5.051 30 40 JKEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 2396301 LUCCBAOBNFDLCZ-BIZUNTBRSA-N 484.648 6.047 30 40 JKEB Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O 3220089 APIWYYKQFNZNBZ-MUFRIFMGSA-N 480.597 5.102 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCCC2 3292347 PRHDJPWZQRPJQU-UHFFFAOYSA-N 479.608 5.632 30 40 JKEB Cc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)s2)cc1C 3299858 BLQFJOFGEQQFBU-GFCCVEGCSA-N 469.661 5.687 30 40 JKEB CCn1c2ccccc2c2cc(/C=N/c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)ccc21 4078711 LCZAMLMBZRJSBH-TWKHWXDSSA-N 479.605 6.316 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1 4082100 ABNQSVXDYTWUMV-QDJRPKQISA-N 451.617 6.002 30 40 JKEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccccc2I)cc1 4552018 RDPFALIJGAULIS-HYARGMPZSA-N 476.339 5.151 30 40 JKEB C[C@@H]1C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])CC(C)(C)C1 6298886 KDEVGRKDCVJUFA-IHLBYEDJSA-N 464.975 5.663 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S/C1=N\c1ccccc1 8400420 PONXSUPXPQRWOU-NKXCCORXSA-N 488.565 5.214 30 40 JKEB Cc1ccc(/C=C\c2cc(/C=C/c3ccc(C)cc3)nc(SCc3ccccc3C)c2C#N)cc1 8762236 OIGANIHOKPILDN-JQNBNMKOSA-N 472.657 8.512 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2cc(OC)ccc21 8993381 VMSAXEWRVHCHGS-NSKAYECMSA-N 494.374 7.172 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(Cl)c1)c1ccc(F)cc1 9041022 XCPDRMGRWXMBAO-HXUWFJFHSA-N 482.895 6.011 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)(C)C)cc1 9066442 XPVMVWWSYSUKFA-AYWGPLOBSA-N 452.595 5.039 30 40 JKEB Cc1cc(N)c(-n2c(-c3ccccc3)cc(C3=C(O)CC(C)(C)CC3=O)c2-c2ccccc2)cc1C 9076141 URUOPEOROPEFAH-UHFFFAOYSA-N 476.620 7.669 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1 9110108 YSAQKSSOLNNGJN-NRFANRHFSA-N 498.760 5.894 30 40 JKEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)C)cc1 9302021 LKLJWUOTRSPSAC-IUKMQXEJSA-N 490.600 5.328 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1 9311610 DBUONEIVVNGOKF-BOPFTXTBSA-N 452.948 5.852 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 9334056 XGQZRFQDPXROAU-FQEVSTJZSA-N 468.962 5.595 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 9374338 KDLVOPOVKJMMPZ-VOIUYBSRSA-N 482.561 5.711 30 40 JKEB C=CCn1c(S[C@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(Cl)cc1Cl 9799460 LFFMRPFCYWSPDV-LLVKDONJSA-N 464.403 6.403 30 40 JKEB O=C(/C=C/c1ccc(Cl)cc1Cl)/N=C1/N=C/C(=N\Nc2cccc(C(F)(F)F)c2)S1 12559304 XXHIDCCMKWAJKF-DPWOXDKFSA-N 471.291 6.151 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 12824683 ORNXPVFBXZCDRW-HXUWFJFHSA-N 494.636 5.144 30 40 JKEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Br)cc1 13899264 POTMWHUPIKOYTO-JJXNMMKVSA-N 466.788 5.083 30 40 JKEB CCCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 14271512 HAKAVFAVWUEFNR-QGZVFWFLSA-N 469.676 6.076 30 40 JKEB CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@@H](C(C)(C)C)C3)cc1 15946140 GTXFCQFEGMVICU-ZXAKHJNPSA-N 495.088 7.954 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)S2)cc1 16691452 GNMWFSPQCOJPRS-FYJGNVAPSA-N 465.487 5.154 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 17161562 SSFSRPUTMMMCQF-HXUWFJFHSA-N 458.297 5.374 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc(F)c3)c2c1 35165006 KGEFXKCNTQCUTK-AREMUKBSSA-N 484.527 5.445 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1ccccc1OCc1ccc(Cl)cc1Cl 36724533 LHCLXQPNGGHNII-NRFANRHFSA-N 470.360 5.217 30 40 JKEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(Br)cc2)=N1 62750987 WOLOURIFOCHANX-UHFFFAOYSA-N 493.814 5.024 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2cc(OC)ccc2OC)c2nc3ccccc3nc12 97953051 OLNSVTGDRIJRKX-UHFFFAOYSA-N 462.550 5.300 30 40 JKEB Cn1c(N)c(-c2nc(-c3ccccc3)cs2)s/c1=N\C(=N\c1ccccc1)c1ccccc1 102478802 JHZKUTBRDPUIGO-NYRYKPJUSA-N 467.623 6.139 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 102519139 CUFHYTPQZACZDA-MOBKVPTQSA-N 492.503 5.600 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccc(F)cc2)N(CCC2=CCCCC2)C1=O)Nc1cccc([N+](=O)[O-])c1 102961891 JLPWMUAVGWZRGS-ZAROTGLESA-N 496.564 5.585 30 40 JKEB CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(\C)N(C)c1ccc(OC)cc1 104187891 OFNAJUMESZDORL-SOYKGTTHSA-N 481.747 6.866 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N[C@H](C)c1ccccc1 408594693 JRQCISWTMBIDAR-LJQANCHMSA-N 458.587 5.166 30 40 JKEB Clc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3Cl)c2-c2ccccc2)cc1 408729970 CWIFJEXFYDOZRB-UZWMFBFFSA-N 467.399 8.869 30 40 JKEB N#Cc1c(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)sc2c1CCCC2 408736575 CXQSTCYOJSJOKC-DEOSSOPVSA-N 498.608 5.456 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1ccccc1C#N 408738279 JQLJVJLNUXHUGD-MSXFZWOLSA-N 489.984 5.999 30 40 JKEB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S1 408798400 IDPGTLMAVCUQTP-UHFFFAOYSA-N 460.966 5.862 30 40 JKEB CC/N=C1\S/C(=C\c2cc(C)c(OCc3ccc(Cl)c(Cl)c3)c(C)c2)C(=O)N1CC 408855892 GJQIHSRIVIGUNZ-KTAJVBQSSA-N 463.430 6.501 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1c(C)cccc1C 408906163 AROKLGFCMKFAAG-QPVYCHHJSA-N 481.415 6.950 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 408912266 QDYZTHQLSWVZKV-NTFVMDSBSA-N 458.493 6.166 30 40 JKEB CC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)cc1 408915906 RRBUHNWMAPCWMA-RHANQZHGSA-N 468.578 7.092 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(C)cc4)c(Cl)c3)S2)cc1 408960328 DXNHBFWRBPXTSM-LPYMAVHISA-N 499.419 6.781 30 40 JKEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/c3ccc(C)cc3C)c3ccccc32)cc1 408973410 AQJYGQYQAPEGRZ-DWSOQSMHSA-N 496.610 6.565 30 40 JKEB C=CCOc1c(Br)cc(Br)cc1/C=C1/C(=O)N(c2ccccc2)N=C1C 409041898 KQDMLTXLMQZPQF-GZTJUZNOSA-N 476.168 5.583 30 40 JKEB CCc1ccc(/N=C2/S/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)C(=O)N2C)cc1 409153891 NXCGAUNPPDUHIE-VBJFXANNSA-N 481.415 6.814 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O 409167865 ORMVUQCUAPWTAV-YDZHTSKRSA-N 470.506 5.072 30 40 JKEB N#Cc1c(/N=C/c2ccc(Sc3n[nH]c(-c4ccccc4)n3)c([N+](=O)[O-])c2)sc2c1CCCC2 409190427 MYSGZIFUNOLKCI-VULFUBBASA-N 486.582 6.094 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1 409218639 WTNFKUDNMRJYHM-FSJBWODESA-N 457.826 5.717 30 40 JKEB Cc1ccnc(Sc2ccc(/C=N/c3sc4c(c3C(=O)Nc3cccnc3)CCCC4)o2)n1 409276094 YLNIWOBKUCMSFN-MZJWZYIUSA-N 475.599 5.867 30 40 JKEB CCOc1ccc(-c2ccc(C=Nn3c(CC)nc4ccc(Br)cc4c3=O)o2)cc1 409277268 AMQHVJTWHJWRGZ-UHFFFAOYSA-N 466.335 5.262 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1F 409284974 WAGYPEQVZJAHSL-UHFFFAOYSA-N 467.342 5.269 30 40 JKEB CC(C)(C)COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409287994 BNEZKSCDDFPRMK-UHFFFAOYSA-N 485.971 6.770 30 40 JKEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1)Nc1ccccc1 409290926 NYYOCYJROPRXFH-UHFFFAOYSA-N 480.568 5.344 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)CC 409321574 IJLWBXSMVWOTNT-INIZCTEOSA-N 485.426 5.237 30 40 JKEB N#Cc1c(/N=C/c2cccc(OCc3cccc4ccccc34)c2)oc(-c2ccco2)c1-c1ccco1 409369674 DSWWVTRZGIHZCS-HNSNBQBZSA-N 484.511 8.154 30 40 JKEB N#Cc1ccccc1Cn1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409402099 GHALBDXWQQSMBH-UHFFFAOYSA-N 479.543 5.820 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cccc(OC)c1OCC(=O)O 585267786 RGLFHVJMVCNQCE-KSZYUSJVSA-N 476.544 6.477 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1531312415 YBJWZKUAYGXSRR-XHCMJAMOSA-N 495.333 5.723 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccc(C)cc2C)[C@H](C)O[C@@H]1c1cc(C)cc(Br)c1OCC(=O)O 2037875537 SVUYHIVNAVPZRE-HOSCZWGSSA-N 487.434 6.664 30 40 JKEB O=C1C[C@H](c2ccc(Cl)cc2)CC(Sc2ccccn2)=C1CS(=O)(=O)c1ccccc1 1405111 KKLCSPGHTAQTHB-SFHVURJKSA-N 470.015 5.702 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(CC)cc2)cc1 1411041 OFSKFBFNGMVSQV-NDEPHWFRSA-N 494.591 5.950 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C)cc2)cc1 1414685 LJDTWMZGGBHCEZ-SANMLTNESA-N 450.538 5.606 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 1467608 WPIUQVLTTCYONZ-SANMLTNESA-N 470.569 5.691 30 40 JKEB COc1ccccc1/N=C/c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 2187601 KJJRGGWGRSYCLH-WSDLNYQXSA-N 466.500 6.023 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)Nc1ccccc1F 2188225 DXVRDTYGZMJSSH-KBKYJPHKSA-N 490.412 7.224 30 40 JKEB O=[N+]([O-])c1ccccc1/C=C/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1 3087081 CVXDHVPDJBQLTJ-NTJMOUOKSA-N 495.276 6.423 30 40 JKEB CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1 6135533 XPUYMLWNAXARMN-UHFFFAOYSA-N 457.584 5.432 30 40 JKEB Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc3C2=O)cc1 8439133 QIXQPNNJVUITPP-SLEBQGDGSA-N 461.608 5.971 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2Cc2nc3ccccc3[nH]2)cc1 8695082 SNVVYMOBFRACSA-LJAQVGFWSA-N 478.596 6.388 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 8820919 YNNULLATLKXCIH-UCQKPKSFSA-N 499.419 6.863 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 8837062 VTJFJQXXKZUNOE-NRFANRHFSA-N 492.578 5.466 30 40 JKEB CC(C)(C)c1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)c3cccs3)s2)cc1 8867516 LTIWTSPWASLAHM-WGOQTCKBSA-N 460.628 6.867 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 8894555 ZMPUXGJNAQIQOZ-XMMPIXPASA-N 484.577 6.040 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccccc4Cl)ccc3C1=O)cn2C 8991236 OPRNGJBSNQUFIS-BHGWPJFGSA-N 459.885 5.676 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)O)[C@H]2c1ccc(C(C)(C)C)cc1 9424600 OZRYRMPNFHITFC-MHZLTWQESA-N 474.601 5.992 30 40 JKEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)c2ccccc2Cl)c2ccccc2)cc1 11692148 IKCFYTODGYSHJA-AYRFUNSJSA-N 459.933 5.383 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=N/c4ccccc4)cc3)cc2[N+](=O)[O-])c1 12462746 IFIIFYFDFLHCBW-AKLOZWKMSA-N 464.481 7.288 30 40 JKEB O=C(C1=C2SC=C(c3ccc(Br)cc3)N2CC1)c1ccc(Br)cc1 12651128 MAFONZLFHSEUHQ-UHFFFAOYSA-N 463.194 6.057 30 40 JKEB N#Cc1c(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)sc2c1CCCC2 12844470 QZDNKHQUPLUHKF-UHFFFAOYSA-N 480.562 5.767 30 40 JKEB Cc1ccc([C@H]2C(/C=N/c3ccccc3Br)=C(c3ccccc3)Oc3ccccc32)cc1 16292239 WJGSYKAYVDBSML-RYBVODPGSA-N 480.405 8.096 30 40 JKEB COc1cc(/C=N/c2ccc3c(c2)Cc2cc(NC(=O)C(F)(F)F)ccc2-3)cc(OC)c1OC 17886684 VEBJXGWYFKCPOU-VFLNYLIXSA-N 470.447 5.535 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 22611939 VOAGWAKBUJOUQR-RBISFHTESA-N 450.538 5.187 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 33313192 AFHVYSPWOWXPBQ-WOJGMQOQSA-N 475.320 5.159 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1Br 58826867 HBZPDDSGULRPKV-DICXZTSXSA-N 483.431 6.079 30 40 JKEB CC(C)=NNc1nc2cc(C)c(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c(C)c2s1 72228873 WVPYGJCLXXJQHS-CYBMUJFWSA-N 465.406 6.434 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2ccc(F)cc2)cc1 83315618 JBWSIUDKXVTXIS-NDENLUEZSA-N 473.356 6.603 30 40 JKEB CCCCCCCCCC[N+](C)(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 97949719 DFCITNRFKNPTFV-UHFFFAOYSA-O 490.793 7.680 30 40 JKEB CCCCCCCOc1ccccc1/C=N/c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 97957767 RYJBGLPEGDRZTD-DFKUXCBWSA-N 472.032 8.293 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(Br)cc1O 100322839 LPGDHWBNIJGIGM-AGSDWXNQSA-N 473.392 5.710 30 40 JKEB CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3CC)C(=O)N2CC)cc1 102150157 JLXUBNZVIGDWIQ-RWSDHMCYSA-N 488.034 5.901 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)o2)c1 102712117 UVMFWKRATGODIL-JBCNATCCSA-N 460.511 5.141 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1 102735143 DKJWEOUGMBVONB-OTQMSCLFSA-N 457.526 5.348 30 40 JKEB Brc1ccc(/N=N\C(=N/Nc2ccccc2)c2ccc(/C=N\Nc3ccccc3)cc2)cc1 104079478 AUADFXAHIJUUST-OTBIZUPHSA-N 497.400 7.453 30 40 JKEB CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C 118918032 ZTCKLNAEULJWDY-HIAZYCEKSA-N 460.812 9.434 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 118918464 VHSUWQHYYVDVEW-YFJYPRTLSA-N 486.674 5.963 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(F)cc4)c(Cl)c3)S2)cc1 408534265 UQFOSDPKLZZMRE-MTJSOVHGSA-N 487.383 6.912 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N\c3cccc(I)c3)c3ccccc32)c1 408541776 FTPWRPOMKAXZOW-WGARJPEWSA-N 494.332 5.831 30 40 JKEB O=C(/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)C(F)(F)F)c1cccs1 408563638 QTSZCEBGYFMYDO-XBXARRHUSA-N 484.087 5.376 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1 408580488 BXXKQMOOVRMCSF-UHFFFAOYSA-N 493.308 5.527 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1)NCCc1ccccc1 408800861 RNGYMADMTGGLMB-QXPFVDMISA-N 464.565 5.754 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Br)ccc2OCc2ccc3ccccc3c2)C(=O)N1CC 408853001 OYSYJQWNXMDJCA-KHHYFDFNSA-N 495.442 6.493 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@@H]4C)C3=O)c2C)cc1 408864402 ZWBWXRWTFILKQL-ADRXZACUSA-N 499.680 7.285 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408938287 PZDUAKMTRKMKFS-AXAWFECKSA-N 450.582 7.227 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c1C 408959623 CDEGIVJVDXRDFP-QRVIBDJDSA-N 464.034 6.818 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccccc4)N(CC)C3=O)c2C)c1 408968437 YVCJMHBVWNAMRP-HRCCQFLKSA-N 473.598 5.895 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(OC)c1O 408984243 METFPUCKXBZPEH-JFLMPSFJSA-N 450.560 5.030 30 40 JKEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C1=O 409003698 UHZVIWPRIUPCTA-KSEXSDGBSA-N 481.379 6.278 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(F)cc4)cc3)c2C)C1=O 409073073 USUGKUFOBULDSO-BUVRLJJBSA-N 462.546 6.035 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NS(=O)(=O)c3cccc4cccc(Cl)c34)c2C#N)C1 409115019 HUNRHUNEBNTJFI-HNNXBMFYSA-N 459.036 6.378 30 40 JKEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 409132639 KJIBFPSCQPNGLE-BKUYFWCQSA-N 483.376 5.973 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409207973 DMQGWWPYHQFQIK-RPPGKUMJSA-N 488.765 6.447 30 40 JKEB Cc1c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c2ccccc2n1Cc1ccccc1C#N 409213778 QVDICXCUCBNWDE-SOAWYEDYSA-N 456.615 5.959 30 40 JKEB CCc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)cc1 409214986 YZBTYPGWUNJARG-VULFUBBASA-N 458.783 7.003 30 40 JKEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 409344920 IBZBJKKOCIUSGC-UHFFFAOYSA-N 454.571 5.345 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409351508 WTNXNPNOWKSKHC-JOCHJYFZSA-N 498.052 5.284 30 40 JKEB COc1ccc2[nH]c(CN3CCCC[C@@H]3c3cc(Nc4ccc(C#N)nc4)nc(C)n3)cc2c1 585293038 CKXXSJHEBWYNOE-RUZDIDTESA-N 453.550 5.012 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(F)c2)o1 1531289814 ZBZUFVSWTPLULH-WOLHVBPDSA-N 468.326 5.954 30 40 JKEB C=C(C)[C@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2038218756 KONAXQKGWYDUTG-GPRQOERTSA-N 482.749 7.776 30 40 JKEB N#Cc1c(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2 721052 ZKCOOHULDFZGBA-UHFFFAOYSA-N 485.466 5.618 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414735 DJCDDOOOWKKQSW-VWLOTQADSA-N 470.500 5.137 30 40 JKEB CCOP(=O)(CCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OCC 1698430 OWUUODNSAQJSJN-UWAWQWPVSA-N 480.582 5.475 30 40 JKEB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(-c3ccccc3)c2C#N)cc1 2073082 HEVAOBMMTIXMQV-UHFFFAOYSA-N 495.604 6.425 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2435731 IUNQIMHOTDQJPI-JOCHJYFZSA-N 458.539 5.489 30 40 JKEB CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CC[C@@H](CC)C2 2734422 IWAYYUGVISMYCG-MRVPVSSYSA-N 499.395 5.846 30 40 JKEB CC(C)C[C@@H](C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N)N1C(=O)c2ccccc2C1=O 3305943 XDQWTQAZISXETO-IBGZPJMESA-N 483.480 5.321 30 40 JKEB aggregator N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 3376073 FCZPHVAEVOKGNY-BUHFOSPRSA-N 482.927 5.259 30 40 JKEB N#CCCN(C(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)c1ccccc1 3427869 VQVOHDFPVGNAFU-UHFFFAOYSA-N 487.606 5.692 30 40 JKEB COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 6077308 CBNYGKVZZCSOBJ-AVRWGWEMSA-N 471.582 5.152 30 40 JKEB O=S(=O)(CN/C(=N\C(=S)Nc1cccc2ccccc12)c1ccccc1)c1ccccc1 6154596 MMUJTZZUJPFJNK-UHFFFAOYSA-N 459.596 5.004 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162099 NAOVEYUKDXBTRG-MUUNZHRXSA-N 487.640 6.255 30 40 JKEB Clc1ccccc1CN/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 8811329 DFDAGEIVWDSBKS-BRJLIKDPSA-N 464.190 6.459 30 40 JKEB O=C1/C(=C2\C(=O)c3cc([N+](=O)[O-])c(Cl)c4c(Cl)c([N+](=O)[O-])cc2c34)Sc2ccccc21 8870400 PZCZEBRRBMYZPW-XSFVSMFZSA-N 473.249 5.859 30 40 JKEB COc1cccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)c1 8994308 OQNLTHIZXKHFGY-JLHYYAGUSA-N 460.327 5.862 30 40 JKEB biogenic CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 9008810 KHIYDTVPGDTEBQ-SMSORMJASA-N 465.597 6.063 30 40 JKEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCc4ccccc4Cl)nnc3c2CO1 9580126 MUXUEQKKHZSVKM-UHFFFAOYSA-N 476.005 6.142 30 40 JKEB C=CCOc1c(Br)cc(/C=C(\Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1OC 11330480 BYPLWEOAWRZYNM-NVNXTCNLSA-N 482.161 5.649 30 40 JKEB CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN21 12364930 GYYVLJASWVPZMX-BDTNDASRSA-N 460.375 5.591 30 40 JKEB C=CCOc1ccccc1CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1 13079298 WBZMOVSLBKZLQY-UHFFFAOYSA-N 479.598 5.281 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccccc1C 13844378 ZLEMAEIJEKHGQP-JVWAILMASA-N 457.555 6.101 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 13879685 FWRBJZCVAYBSHH-UHFFFAOYSA-N 477.417 5.698 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCc2cccc(Cl)c2)c1 14128676 CUDHOSRMCVLACA-UHFFFAOYSA-N 475.397 5.305 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)o3)c2C#N)C1 15277573 VVRMBXOIOARUHX-OAHLLOKOSA-N 467.620 5.337 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc1OC 18199969 MYWNWOQQDOIPQS-GDJIYFAZSA-N 469.537 5.699 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1OC 18275823 AAVSBUOOBGXKPG-KWMCUTETSA-N 470.525 5.412 30 40 JKEB N#Cc1c(N2CCN(C(=O)c3cc4ccccc4o3)CC2)nc(-c2ccccc2)c2c1CCCC2 20827908 OWCZNVNOCCPMBV-UHFFFAOYSA-N 462.553 5.208 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCCCc1ccccc1 21722685 WNISQXLRHHOTMA-NDEPHWFRSA-N 455.558 5.009 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cccc(C)c1 21961268 GVJRVCLFKYEODY-UHFFFAOYSA-N 467.809 6.131 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2F)cc1 27572012 OISYWXMMDODNNN-UHFFFAOYSA-N 473.588 6.378 30 40 JKEB O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Br)ccc1OCc1ccc(F)cc1 59418035 BMRYAMNNOHQTKF-FYJGNVAPSA-N 483.362 6.059 30 40 JKEB CCCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 100366538 GCRFDXOLELFSRM-FMHWNINDSA-N 468.678 6.629 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=O)N=C2S1 101238994 YYBQBKIXGVILKQ-PUHVNPJNSA-N 465.598 6.213 30 40 JKEB Cc1nn(-c2ccccc2)c(S)c1/C=N/CCC/N=C/c1c(C)nn(-c2ccccc2)c1S 101848895 AFSMTLISLHXATG-CTVDDJEBSA-N 474.659 5.180 30 40 JKEB CCCCCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3cccc(OC)c3)NCC)C2=O)cc1 102436270 INJOTUAQTBNYJJ-QHCPKHFHSA-N 483.634 5.317 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102525469 HMYUUOGIGAUVKA-IOUQRVAPSA-N 487.552 5.404 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102690055 NWMKBFAUMJZZPP-ZHHPLPSFSA-N 488.565 5.867 30 40 JKEB COc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccc(C)cc2C)N(C2CCCC2)C1=O 102962429 SHNCVXCUXTYNIZ-MCMRFMRISA-N 451.592 5.215 30 40 JKEB CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1 104365264 ZOZCSOWZTXAWHX-QCWLDUFUSA-N 474.803 7.812 30 40 JKEB CC(C)Oc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 107636167 FVWYIOAJENGVIL-PUROBGENSA-N 483.420 7.589 30 40 JKEB Cc1nn(-c2ccccc2)c(O)c1C(c1ccccc1OCC#N)c1c(C)nn(-c2ccccc2)c1O 108423229 QYUGHULNCOHLCJ-UHFFFAOYSA-N 491.551 5.169 30 40 JKEB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118927143 QXRBICYAQPNZOP-HWFYRLEWSA-N 479.690 6.224 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408542754 NSTWUXLRMNJRQG-RDRPBHBLSA-N 462.977 6.304 30 40 JKEB Cc1cc(Br)cc(C)c1NC(=O)COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 408576141 RWAWIQGTMVFPLW-UHFFFAOYSA-N 490.353 5.546 30 40 JKEB O=C1/C(=C/c2cccc(OCc3ccccc3)c2)S/C(=N\c2ccccc2)N1C1CCCCC1 408725860 LFEURYVJBGMLTE-FFKKSUQSSA-N 468.622 7.202 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)cc1C 408729472 FSDWBMCHXLBMQT-UCQKPKSFSA-N 459.527 5.682 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1Cl 408737170 ABFAPAZSPMWCPM-JJFYIABZSA-N 470.425 6.909 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N\c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1C 408740040 HYRPPNBOXUAUGN-QRQIAZFYSA-N 455.583 7.521 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)SC1=S 408820274 UZQNLFRNOFDPGX-YVLHZVERSA-N 480.396 5.086 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1OC 408850830 RUTRRDWMELDYFZ-WQRHYEAKSA-N 491.794 5.323 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 408864094 SRWNQMCYXWPVDT-MTJSOVHGSA-N 473.356 6.603 30 40 JKEB O=C(Oc1ccc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cn1)c1cccc2ccccc12 408898404 KYZGZVHLRAWRPB-LGJNPRDNSA-N 491.301 5.571 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCc1ccccc1F 409013644 CHMCQFTYJFDDFE-CAUNFOBBSA-N 455.551 5.977 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2cc(C)cc(C)c2)CCCCCC3)ccc1C 409020196 ZTJUEMLVCLFQLV-STBIYBPSSA-N 460.643 7.344 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc(N4CCCC4)c(C)c3)sc3c2CCCC3)cc1 409055661 AEDPIDFRZZDAKX-RDRPBHBLSA-N 457.643 6.847 30 40 JKEB C#CCOc1ccc(Cl)cc1/C=C1/S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 409078771 ICRZVOMEBUGJKL-XJBRANNNSA-N 472.997 6.025 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OCC 409088553 GERAKADRJAKQLZ-JWGURIENSA-N 458.945 6.138 30 40 JKEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc(OCC)c1OCC 409181748 DBWIOYAYIICIIP-UDWIEESQSA-N 478.010 6.411 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccccc2C(=O)OC)nnc1-c1ccccc1 409189441 LLANJMGMBGZERC-WGOQTCKBSA-N 487.541 5.562 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)c1C 409209773 IPYRSVWOLAYNKD-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB COc1ccc(/N=C/c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)cc1 409218304 HWEZNUGHJRNHEI-AFUMVMLFSA-N 487.337 5.946 30 40 JKEB Cc1cccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2Cl)c1 409275462 JMNKNYHNCBUREO-UHFFFAOYSA-N 486.015 6.867 30 40 JKEB C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC 409281426 DGTLKYUOVZMTBS-UHFFFAOYSA-N 479.536 5.828 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(C)cc1 409308548 XUXUTJBGNXPVCC-UHFFFAOYSA-N 476.374 5.491 30 40 JKEB CCOc1cc(C)c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1C(C)C 409324690 UWLDTQAFXCPDCI-INIZCTEOSA-N 484.438 6.385 30 40 JKEB C=CCN(C(=O)Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1)c1ccccc1 409331995 GEMBCDGQKZIETE-UHFFFAOYSA-N 456.509 6.104 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccccc2)O[C@@H]1c1cc(OC)ccc1OCC(=O)O 585266608 FINOJHZMULDEOE-YQHHHJOQSA-N 458.554 6.337 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC 654519 JOYLWBIQCXWMIO-UHFFFAOYSA-N 488.422 5.440 30 40 JKEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCc2ccccc2)cc1 702475 HWJZMVZXKXXKPV-NRFANRHFSA-N 459.571 5.025 30 40 JKEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414747 MDGQZCWRNNJXNC-MHZLTWQESA-N 482.555 6.251 30 40 JKEB COc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O 2426726 DABLHFGWPJIGSW-FMCGGJTJSA-N 495.325 5.196 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1 2719398 FXZPIKAUPYHJRI-JOCHJYFZSA-N 487.625 6.074 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 3113930 XMLWDJTZWBAMCF-PGGKNCGUSA-N 490.672 6.414 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N=C1C(=C(O)c3ccccc31)[C@H]2c1cc(Br)ccc1O 6015219 MPCAZQCVJGAEFT-IBGZPJMESA-N 450.332 5.667 30 40 JKEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C 8435637 GLAJXODHECUSMC-UHFFFAOYSA-N 470.894 5.003 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(OC(F)(F)F)cc1 8748363 PQKOSWZULLBBTO-FQEVSTJZSA-N 487.474 5.256 30 40 JKEB CCOc1ccc(OCC)c([C@@H]2[C@@H](Cc3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 8781169 SLWBRDIYALSMGX-MJLPRTPSSA-N 475.592 6.128 30 40 JKEB Cc1ccc(COc2ccc([C@H]3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 8783281 OMYBJJMORUOHHR-MUUNZHRXSA-N 473.016 7.449 30 40 JKEB biogenic,in-vitro COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)ccc1OCc1ccc(Cl)cc1 8820867 ZYGWDEXETQYYQT-OYKKKHCWSA-N 479.001 6.436 30 40 JKEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(Br)cc1 8821172 QYWCQAZRFYKOQX-AUWJEWJLSA-N 461.690 6.013 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 8988208 VHSICAPUGBGEKR-NRFANRHFSA-N 453.416 5.497 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9235012 NLZXIGZHADIXQD-OAQYLSRUSA-N 476.529 6.109 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9270553 ISUGXEQYKHHJIK-FQEVSTJZSA-N 468.962 5.595 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 9271896 YZGLTOYSCZEAIO-QHCPKHFHSA-N 463.917 5.449 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312790 HWNIBFMJWYNWSE-UZTOHYMASA-N 483.564 5.577 30 40 JKEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9354042 XYPHWHDVOYPJQD-MMTVBGGISA-N 497.591 5.967 30 40 JKEB N#Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 9570881 CMQVAEDZQMQVGV-UHFFFAOYSA-N 459.962 5.114 30 40 JKEB C=CCn1c(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)nnc1-c1ccoc1C 9778411 BOEHVHDWJVOEPA-NRFANRHFSA-N 468.579 5.231 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C(=N/c2ccccc2)N1C1CCCCC1 12375809 MQFPRRFWTKUOQO-WSQAOADOSA-N 497.447 8.190 30 40 JKEB CC(C)=CCCC1=CC[C@@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)[C@@H](C)C1 12660181 UKMPJDQLLGWRHK-QWRGLFMHSA-N 483.410 5.486 30 40 JKEB biogenic COc1ccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 13583706 NYYAWSINHFPGQF-SOHPDCFESA-N 489.619 5.882 30 40 JKEB CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(Cl)cc3)C2=O)n1 13601519 NQXFFVFXZWQWBW-XHPQRKPJSA-N 482.953 5.221 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1 13776220 LERHYCUUPICUMB-NRFANRHFSA-N 486.959 5.621 30 40 JKEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccc(C)cc1 14082346 IBPKDMUWVOHGOU-UHFFFAOYSA-N 461.616 5.602 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2ccc2ccccc32)ccc1OC(=O)C(C)C 14983606 WNBIWJCXNHORGV-SANMLTNESA-N 469.581 6.610 30 40 JKEB CCCC/N=c1\scc(-c2ccc(OC)cc2OC)n1/N=C(\C)c1ccc(OC(F)F)cc1 15980501 LTABUKOSIYVKCI-POMQRZDRSA-N 475.561 5.808 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccncc2)o1 16742384 UMSFUSMFPKCBNU-MHZLTWQESA-N 494.547 5.649 30 40 JKEB CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 19848689 QTVNKHXYXXBCII-XMMPIXPASA-N 465.977 5.566 30 40 JKEB FC(F)(F)c1cc(-c2ccccc2)nc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)n1 27024834 LMZRQKQYQPBKEG-UVHMKAGCSA-N 487.279 6.631 30 40 JKEB CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 32111961 WTJCWKDFXTZASO-VULFUBBASA-N 451.910 5.890 30 40 JKEB COc1cc(/C=C2\SC(=S)N(c3ccc(C#N)cc3)C2=O)ccc1OCc1ccc(F)cc1 33568906 LVMUJGUPGGSABO-QRVIBDJDSA-N 476.554 5.691 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C\c1ccccc1C(F)(F)F 33959408 LNPBGIMDMAMUHR-VIDUOOSHSA-N 458.568 6.804 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccccc3F)c2c1 35164304 HFKFQDRKLWPASS-MHZLTWQESA-N 484.527 5.066 30 40 JKEB COC1=C(OC)C(=O)C(C/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O 85908126 KMBWCXAUPFWDKK-IBBKIJEPSA-N 460.699 7.735 30 40 JKEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102527588 MMXIKDJMJWANJY-AYWGPLOBSA-N 486.549 5.248 30 40 JKEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102650385 JTPZCYABQWLUPO-PLWHFILJSA-N 469.537 5.031 30 40 JKEB C[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)/C=C/c1ccccc1 105336844 DRACRFARLBOXGF-NYKBDARUSA-N 458.513 6.014 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@]34C)[C@@H]1CC[C@H]2O 118916227 REMKSAJXPGKXIJ-ASANLFDESA-N 470.570 5.675 30 40 JKEB CCN(c1ccc2sc(C(=O)Nc3cccc(C#N)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225852966 OYUYNZOVCKSIBL-UHFFFAOYSA-N 475.595 5.549 30 40 JKEB C#CCOC(=O)c1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 226340052 DCUHEGNYMWOEOZ-UHFFFAOYSA-N 458.533 5.234 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2cccc(Br)c2)NC1=O 408739767 AGMWBMWLNGXWCV-MOSHPQCFSA-N 453.361 5.893 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)c2C)c1 408759018 WMRRFHCRABBLHJ-OQJTVLEQSA-N 463.606 7.211 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2cccc(C)c2C)c1C 408796928 QKVCTAFLMUPKIH-RUZDIDTESA-N 452.554 5.452 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 408899988 SCMYBFUYDNYEQU-HHHXNRCGSA-N 495.575 5.714 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc(Cl)c1O 408907649 OKOGWTDCUPUNLY-CFUXHJGESA-N 479.001 6.810 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccc(C)cc1 408908319 RLMJBXRVZJCCKS-HYXNHMAPSA-N 483.593 6.078 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)c(OC)cc2OC)C(=O)N1CC 408911132 IZDWBXWCQLQSKS-SCTUZPNZSA-N 475.408 5.653 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)O)c3)C(=O)N2C2CCCCC2)cc1 408913798 RNQPZSYLKUODMI-JUMVDPBBSA-N 450.560 5.395 30 40 JKEB CC/N=C1/S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1CC 408928518 CDLYMDCZAYMFIU-JUAGQRJUSA-N 490.379 5.248 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3cc(C)n(-c4ccc(C(C)C)cc4)c3C)C(=O)N2C)cccc1C(=O)O 408935848 OHPSNFAWGZDUSB-CQUHNDBISA-N 487.625 6.458 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2c1CCCCCC2 408972640 UBZCPCZUGJLHBA-RDRPBHBLSA-N 499.592 7.578 30 40 JKEB C=CCOc1c(Br)cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC 409077258 CZPAVXQKASRETK-JZNDDVEWSA-N 487.463 6.857 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1C 409093383 ZJEDFUDORVSGHN-WBDLXYTISA-N 460.643 7.219 30 40 JKEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OCC)c1OCc1ccccc1Cl 409094657 FMMCHPOMMFWUTR-XAZZYMPDSA-N 489.925 6.906 30 40 JKEB CCCCCCCCNC(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409130210 MCCDHVRDMSUCEU-UHFFFAOYSA-N 450.564 5.579 30 40 JKEB Cc1cccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 409186737 HFLYJRZZKDWBDS-CFRMEGHHSA-N 459.181 6.850 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 409188638 IPAFLZZCWAGMDL-GZTJUZNOSA-N 497.741 5.750 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccccc3)cc2)C2=C1CCCC2=O 409256196 KDMYIGYCTIJQJE-UHFFFAOYSA-N 470.569 5.137 30 40 JKEB Cc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc2n1C 409293345 KERXSTKEOYLOKA-UHFFFAOYSA-N 466.928 6.145 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409357095 ISDGFADFHVCTTE-XMMPIXPASA-N 491.661 5.193 30 40 JKEB O=C(CO/N=C\c1cc(Br)ccc1OCc1ccc(F)cc1)Nc1ccccc1 409377421 HVLPNLQCTJAWCK-MXAYSNPKSA-N 457.299 5.156 30 40 JKEB CC[C@H](C)Oc1c(Cl)cc(/C=N\c2ccc(I)c(C)c2)cc1OC 409378284 ONLGALRSFUETIB-BTXKWLAHSA-N 457.739 6.190 30 40 JKEB C[C@H]1CCc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)c(C#N)c(C(F)(F)F)c2C1 663976 XBYXVMBQJRDUTH-JTQLQIEISA-N 457.880 5.620 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 673659 ALOQWQXCNQHPRH-DEOSSOPVSA-N 467.949 5.069 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccs2)cc1OC 838731 IMPSLYBHRYTALO-CRICUBBOSA-N 467.587 5.079 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 844359 UPGAMFYXRCJARN-SANMLTNESA-N 459.586 5.475 30 40 JKEB C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OCC)cc1 998294 GUVLNYJFGPQAGP-UHFFFAOYSA-N 473.602 5.359 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccc(Br)c2)no1 1450374 QPQKWADSPAUJJB-NRFANRHFSA-N 497.345 5.316 30 40 JKEB COc1ccc(/N=C2\S/C(=C\c3sccc3C)C(=O)N2CCc2c[nH]c3ccccc23)cc1 2141670 DRJYZAGYFMXVFK-AHHHDHMGSA-N 473.623 6.393 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(C)cc5)nc4c32)cc1 2403053 PLIJTFIIBZUCAG-JOCHJYFZSA-N 466.541 5.276 30 40 JKEB CC(C)(C)c1ccc(C(=O)N[C@@H](Nc2sc3c(c2C#N)CCCC3)C(Cl)(Cl)Cl)cc1 2688062 GHKYGMJKETUXRH-FQEVSTJZSA-N 484.880 6.334 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1cccc(C(F)(F)F)c1 3063963 YTMKOPBXGSYMLV-BRPDVVIDSA-N 493.268 6.120 30 40 JKEB Clc1cccc(Cl)c1/C=N/c1ccc(-c2ccc(/N=C/c3c(Cl)cccc3Cl)cc2)cc1 3146537 WQFCCMUJTRUDSY-IHXWQEJPSA-N 498.240 9.468 30 40 JKEB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cc(F)c(F)cc1Cl 3205174 ILQGTZKPOJCKAD-UHFFFAOYSA-N 463.708 5.753 30 40 JKEB COc1cccc(/C=C/C(=O)c2c(C)nc3n(Cc4ccccc4)c4ccccc4n23)c1OC 8397610 QMVPLPGYQGSXCD-WUKNDPDISA-N 451.526 5.559 30 40 JKEB O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 8782017 FGRWTNWJMIPCPC-NJPAPFNISA-N 472.741 6.606 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c(C)c1 9086110 GYWHFAJZAVWJPV-HSZRJFAPSA-N 462.571 5.409 30 40 JKEB N#Cc1c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)sc2c1CCCC2 9142311 OSEHCDDDEIQHIP-UHFFFAOYSA-N 470.417 5.541 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OCc1ccccc1 9262369 PAEFTVLQYSTWPZ-BUVRLJJBSA-N 472.516 5.235 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 9295685 IOKMXJLGVTUOMZ-YVLHZVERSA-N 452.746 5.895 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9334479 UTSYEMNKESLVKH-HXUWFJFHSA-N 464.474 5.128 30 40 JKEB Cc1ccc[n+](/C(C(=O)c2ccc(OC(F)F)cc2OC(F)F)=C(/S)Nc2ccccc2C)c1 13109542 JDVGQPLFRSMPMW-UHFFFAOYSA-O 493.502 5.845 30 40 JKEB C1=C(c2ccccc2)C[C@@H](c2ccccc2)C/C1=N/Nc1nc(-c2ccccc2)c2ccccc2n1 13686610 UANWCBVTRMVOLV-QBCJMEETSA-N 466.588 7.726 30 40 JKEB O=C1/C(=N\c2ccc(F)c(C(F)(F)F)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 15225561 DAIYFTGUNSEHNJ-MKFPQRGTSA-N 495.520 6.224 30 40 JKEB C=C(C)CNC(=S)Nc1ccc(-c2ccc(NC(=S)NCC(=C)C)c(OC)c2)cc1OC 16138601 YMIHWGUZYZFNBZ-UHFFFAOYSA-N 470.664 5.096 30 40 JKEB CCOC(=O)c1c(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)sc2c1CCCC2 16683073 VMLVTWCNQTYTSU-UVHMKAGCSA-N 458.543 5.241 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 16741798 YERPLDNPZUDEDI-OAQYLSRUSA-N 486.307 5.136 30 40 JKEB Cc1c(/N=C/c2ccc(OC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)c(=O)n(-c2ccccc2)n1C 16790775 RRUOEBLHZFRHBJ-ZBEVNHGTSA-N 498.410 5.732 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)c(Cl)c2)cc1OC 18200923 LRNIJALUJGNTFR-JLCFBVMHSA-N 471.344 5.018 30 40 JKEB C#CCn1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c2ccccc21 34688392 IBRLXHJOHDZGLT-VJJXQLHZSA-N 461.590 6.700 30 40 JKEB CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1 36611838 HBPDLCXHGOBVOK-YSURURNPSA-N 475.348 6.469 30 40 JKEB CCCCC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)c1 38179864 WSSJDNQTMXYMJW-LQKURTRISA-N 499.836 7.278 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCc1ccc(F)cc1 59105903 VHWXOZYNBCFRCQ-CIAFOILYSA-N 486.927 6.097 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3Cl)c2C(=O)Nc2ccc(Cl)cc2)C1 59720463 HEPJKHYIGYHYQH-DXRBVMPTSA-N 485.480 8.209 30 40 JKEB CCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(=O)NCCCCCCCCCC 97944994 XFUBYVIIZNOJDF-UHFFFAOYSA-N 468.620 6.771 30 40 JKEB CCCCCCCCCCCCSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N 98003590 GDSMBTPDBQTVQX-UHFFFAOYSA-N 486.725 9.309 30 40 JKEB CC/N=C1/S/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C(=O)N1CC 101509605 RSBVBIMDUDVMFI-VCICBFQVSA-N 495.442 6.493 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3cccc(F)c3)sc2c1 102497486 QGCATLWONQYSBZ-PGVNHDJNSA-N 462.502 5.580 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(F)cc2)cc1 102532840 FZODMKXOSKYFPZ-MOBKVPTQSA-N 490.512 5.079 30 40 JKEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102552945 SOQNORTZPIAHOJ-NXLSWJSLSA-N 498.560 5.311 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 102771041 QBZOMMJDNVCOHM-NEMSTITPSA-N 473.956 5.328 30 40 JKEB O=C(CSc1cccc(/N=C/c2cccnc2Cl)c1)Nc1c(F)c(F)cc(F)c1F 215722032 BVPCMYHEJHOVAV-OXUBWTJQSA-N 453.848 5.773 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)S/C1=N/c1ccccc1 223486241 BPJUPDXPPSZBDA-XPPYDUCYSA-N 489.685 6.737 30 40 JKEB C=CCOc1c(I)cc(CNc2ccc(Br)cc2C)cc1OC 408614101 YJAXQULDTJAKNS-UHFFFAOYSA-N 488.163 5.548 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C)cccc2C)c1 408671067 YICDVUYQTCWYGK-UHFFFAOYSA-N 480.649 6.958 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1C1CCCCC1 408911945 LCXBLTUMDUHATK-JTXWBVMGSA-N 496.676 7.765 30 40 JKEB Fc1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)cc1 408930931 FABXOHNGLAQZEK-JVWAILMASA-N 469.354 5.754 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(OC)c1OC 408941399 WLMYZBVHSFRRGI-ZYXXKRPKSA-N 454.570 6.598 30 40 JKEB COc1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1Br 408944233 UCQNVMMHURIODE-MJJQYWGISA-N 459.387 7.035 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)c(Cl)c3)S2)cc1 408967718 XCTASTJUSOLUKO-LPYMAVHISA-N 494.956 5.517 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409099256 KNDWFVITDFJKAC-YBFXNURJSA-N 455.333 5.122 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)S/C1=N/c1ccc(C)c(C)c1 409168290 MIKGOBCSPQHEGS-HRRUJZEASA-N 461.543 6.404 30 40 JKEB COc1ccc(/N=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)cc1 409200694 INAJQKJCFNQTCY-DHRITJCHSA-N 491.300 5.777 30 40 JKEB Cc1ccccc1/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1 409201207 KOVASWNRMUFSJT-BRJLIKDPSA-N 477.171 6.989 30 40 JKEB Cc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1Cl 409216270 JJQMHECCKGSEET-BRJLIKDPSA-N 458.739 6.439 30 40 JKEB O=C(COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccc(Cl)cc1 409218508 JFFAJDPOVUSXJU-UHFFFAOYSA-N 477.944 5.486 30 40 JKEB COCCCN1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 409231984 GMDSCNDOEDECCE-BUVRLJJBSA-N 458.539 5.363 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Cl)cc2Cl)cc1C(C)C 409299272 POXRZNTUCNHETO-UHFFFAOYSA-N 480.395 6.693 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c2ccccc2cc2ccccc12 409311989 IYFPYTSESZEVOF-UHFFFAOYSA-N 484.397 6.690 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409403819 NAHQWAUOOZDLRH-UHFFFAOYSA-N 493.479 5.050 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC 1077524 HHDCFKXDXPHTSW-CRYYWNKWSA-N 460.961 6.337 30 40 JKEB N#Cc1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n(C2CCCCC2)c2nc3ccccc3nc12 2288035 ZCNCZMRVWLPHCY-BUHFOSPRSA-N 466.501 5.521 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(c3ccccc3C1=O)N2Cc1ccco1 2404216 BEVPCZPJKGJANU-QHCPKHFHSA-N 452.466 5.402 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 2502086 UNAICXHUMJQYMG-VWLOTQADSA-N 454.526 5.042 30 40 JKEB O=C1C=C2C(=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 5940322 IXGQAFZANVLSEL-JUQKIHQQSA-N 468.600 6.913 30 40 JKEB CCOC(=O)c1c(N/C(=N/S(=O)(=O)c2cccs2)c2ccccc2)sc2c1CCCC2 6130225 YMDQITDYTXMJQH-UHFFFAOYSA-N 474.629 5.113 30 40 JKEB COc1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 6924670 LJWJCOMCUOPWML-JMCHZZBBSA-N 497.532 6.672 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O 8395882 NNIRUSRERBFHJY-YVLHZVERSA-N 492.380 5.172 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 8857932 VEICUIFIDYEJMS-QFIPXVFZSA-N 493.357 5.416 30 40 JKEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O)c1ccccc1 8917730 QZKJUDBRCNUEBN-IBYCJETLSA-N 460.482 5.003 30 40 JKEB biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9007889 WVPBYRQQPIEMQT-NRFANRHFSA-N 489.484 5.435 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9186689 STILBMUOTJXQEX-OAQYLSRUSA-N 498.988 5.604 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 9271907 CAZSKPFHINDXFC-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9353180 GCXQJQQGMAQAAP-XHCCPWGMSA-N 483.564 5.577 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 9380045 YCLPZLXVKZNRPI-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB C=CCn1c(SCc2cn3cc(C(F)(F)F)cc(Cl)c3n2)nc2ccccc2c1=O 9403806 MYXJPEKAQKXXAH-UHFFFAOYSA-N 450.873 5.195 30 40 JKEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 9419504 PDMSQGCFXIOEBJ-IMRQLAEWSA-N 491.499 6.427 30 40 JKEB COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1-c1ccccc1 9793163 YVTAKPFMVPCWIA-UHFFFAOYSA-N 487.610 5.096 30 40 JKEB C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 12193648 QUEWHXFEFAPEIN-ZCYQVOJMSA-N 495.804 6.910 30 40 JKEB Cc1nc(SCC(=O)Nc2ccccc2Cc2ccccc2)c(C#N)cc1C(=O)Nc1ccccc1 13148039 OPTKNULTCAERGK-UHFFFAOYSA-N 492.604 5.836 30 40 JKEB CCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 13843174 OJEQGIGTKVESKL-INIZCTEOSA-N 455.649 5.686 30 40 JKEB O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1 13881561 MQDGSHBQBGPMET-BOPFTXTBSA-N 452.948 5.852 30 40 JKEB CC(C)c1cccc(C(C)C)c1/N=C/c1cccc(/C=N/c2c(C(C)C)cccc2C(C)C)c1 15230330 JAGVMMVOBMEWAW-ZXHXELASSA-N 452.686 9.681 30 40 JKEB CN(C)c1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18197667 ZVXKCVXRLBENCJ-UUOWRZLLSA-N 482.609 5.251 30 40 JKEB Cc1cc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)ccc1NC(=O)c1cc2ccccc2o1 32112028 BKNPDGPLODJPOU-KCSSXMTESA-N 494.978 7.694 30 40 JKEB N#CC1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)Oc2cccc(Cl)c2)N2c3ccccc3C=C[C@@H]21 34144934 AHTVCUCCYWJVPQ-DSNGMDLFSA-N 451.913 5.347 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C)cc3)c2c1 35165076 ZOHZVSXSVWPHCQ-SANMLTNESA-N 484.527 5.445 30 40 JKEB C[C@H](Sc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)C(=O)Nc1nccs1 100097350 GTYANOBQJPXCLQ-JHAVZTMOSA-N 469.573 5.531 30 40 JKEB CCCCCCCCOP(=O)(OCCCCCCCC)[C@@H](O)C(Cl)(Cl)Cl 100313829 GIEAGMCBWYPSKT-QGZVFWFLSA-N 453.815 7.622 30 40 JKEB Clc1ccc(Cl)c(CSc2nc3ccc(/N=C/c4c(Cl)cccc4Cl)cc3s2)c1 100392774 JFPZTJZHRFMUIN-NSKAYECMSA-N 498.287 8.953 30 40 JKEB COc1ccc(/N=C2\S[C@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(OC)cc2)cc1 100871237 GRCPROVMONFGAK-XATKMPCKSA-N 487.503 6.070 30 40 JKEB CCCCCCCCCC(=O)c1ccc(OCCCCCCCC)cc1OCCCCCCCC 100925761 BNWRQKBHUGKUBJ-UHFFFAOYSA-N 488.797 10.489 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OCc1ccccc1 100956961 HVPRQEKTESRHMQ-DXJNIWACSA-N 496.632 7.217 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(OC)c3OC)sc2c1 102705149 BVSXDJQHMYQHRT-JBCNATCCSA-N 490.537 5.095 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102713314 DBTBOAMDGLHNMF-ZHHPLPSFSA-N 488.540 5.633 30 40 JKEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 102716877 LMZIAIBETJQMTB-CJJGVWJISA-N 496.588 5.652 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1 102875479 ONBXTYZXFRAELI-ASBZNUFUSA-N 480.998 6.254 30 40 JKEB Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cc(Cl)ccc3Cl)C(=O)c3ccccc32)cc1 103321166 CSPUQCZFJXWDCF-OOAXWGSJSA-N 471.365 5.672 30 40 JKEB CS/C(=N/c1ccccc1)N/N=C\c1cc(C)cc(/C=N\N[C@H](Nc2ccccc2)SC)c1O 108580625 CQSBUOCVPAJYGX-BLWLMCDUSA-N 492.674 5.357 30 40 JKEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c1 167087158 VQSXCQJPRORNDO-IAOUMNOZSA-N 494.591 5.023 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Br)c1)C2=O 245238466 PNKGRZGCYRYABN-ZFHLFDPRSA-N 455.436 6.335 30 40 JKEB biogenic CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1c(C)cc(C)cc1C 408876102 MTRYAPFZFFJUTR-YSMPRRRNSA-N 490.600 6.620 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C(=O)N1C 408915768 ZVQVTQARLBFIJG-GIEPNVOJSA-N 472.610 6.379 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)ccc1C 409090617 MLEWMRMEBOMSTA-CRIWNOGGSA-N 464.631 6.490 30 40 JKEB CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409169264 WHCIBEVJFHKWCO-UDWIEESQSA-N 470.392 5.403 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCc1ccccc1 409200390 IMIWWDCYAGFKEQ-AFUMVMLFSA-N 471.338 6.246 30 40 JKEB Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccn1 409291031 WANJTVMYKJAFLC-UHFFFAOYSA-N 459.509 5.494 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c2ccccc12 409326246 IWCFAKYPNHIPTH-OAHLLOKOSA-N 464.363 5.717 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1Br 409333828 DJXIAOGPGWHFPE-OZGISEHISA-N 496.411 5.774 30 40 JKEB C#CCOc1c(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)cc1OC 409351368 UKIJJPSFTPIYCR-WQRHYEAKSA-N 474.401 5.184 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C)c(C)c1 1531332186 MDWGOGBFTMSFCC-WJGWSCHNSA-N 477.406 5.962 30 40 JKEB CC[C@@H](C)Oc1ccccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531340579 KDPQZBDEHJSQRZ-PBHUCYTISA-N 456.384 5.732 30 40 JKEB CC[C@@H](C#N)N(Cc1ccc(CN(C(=O)c2ccccc2)[C@@H](C#N)CC)cc1)C(=O)c1ccccc1 1647933 TYYWABLLBGNNPH-HNRBIFIRSA-N 478.596 5.576 30 40 JKEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1Br 2053903 YNPYVAMAWRULSZ-ZIGJTDFESA-N 461.381 5.098 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3c(C)cccc3C)c2C#N)cc1 2060955 RQYGRLDNRMHPHR-OAQYLSRUSA-N 493.632 7.032 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)c1ccc2c(c1)OCO2 2400210 VSGMCBZEJBMKOC-NKVSQWTQSA-N 465.255 5.013 30 40 JKEB Cc1cc(C)c2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4O)c3)nc2c1 3094529 WIYZMBKMVOOCMP-OPEKNORGSA-N 455.739 6.984 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl 6137222 VMNFGUWWRMGQRB-OAQYLSRUSA-N 457.357 5.609 30 40 JKEB Cc1ccc(-c2cc(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C#N)c3ccccc3n2)s1 8432271 XKAPWCKUFOMHPM-UHFFFAOYSA-N 475.595 6.331 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 8662618 MEVHBAUNGUJYLD-XMMPIXPASA-N 458.514 5.050 30 40 JKEB CCCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3cccs3)N(CC)C2=O)cc1OC 8834169 BDJLMRHOFSMZDV-HIZKOGFASA-N 494.660 5.007 30 40 JKEB COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 8837635 VKGJHQPADBSWDO-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)nnc1-c1cccs1 9619814 OIXKQDBOODCGKH-UHFFFAOYSA-N 476.631 5.096 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1 12756578 QMUHUCTZXYNZFM-HOYKHHGWSA-N 486.597 5.099 30 40 JKEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 12878176 QABLZIUPUILGKC-ONHSSIKRSA-N 494.676 5.137 30 40 JKEB CCn1c(SCC(=O)NC2(C#N)CCCC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 13114364 MOQFIVMWFYLLIR-UHFFFAOYSA-N 482.613 5.225 30 40 JKEB COc1ccc([C@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567806 HQBKLISLDQCROJ-GOSISDBHSA-N 469.965 5.530 30 40 JKEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4ccc(C)cc4)C3=O)n2)cc1 13573878 ORQBPBPEOVWFND-OLFWJLLRSA-N 467.554 5.346 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(Cl)c1 13805728 VGOQBRAOSRFYRI-UHFFFAOYSA-N 460.990 6.182 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2sccc2C)OCO4)cc1OC 18199780 LHQYZKWSAFOBOI-PUAOIOHZSA-N 475.566 5.761 30 40 JKEB Nc1nc2n(n1)[C@H](c1cccc(Oc3ccccc3)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18199823 LZKYXYJJJVEVMT-QMHKHESXSA-N 455.543 5.130 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 19855705 ASJSNHSSKUPAJX-TURZUDJPSA-N 460.986 6.486 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 19892611 WNWYRMLAWOBHBG-COYUYZSTSA-N 493.575 5.546 30 40 JKEB CC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c23)cc1 19900751 VTDFOODYBKSVOD-UHFFFAOYSA-N 461.978 6.028 30 40 JKEB Cc1nc2sc3c(C)c(C#N)c(N)nc3c2c(-c2ccccc2Cl)c1C(=O)Nc1ccccc1 20150270 YDTJEJKCPRJYOK-UHFFFAOYSA-N 483.984 6.488 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1OCc1ccccc1 20195839 GBHNZXAYRUEGDV-LQKURTRISA-N 499.405 5.568 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 24080698 BOFVEGWBWMDVHQ-SANMLTNESA-N 492.660 5.611 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)nnc1-c1ccncc1 25052399 DNNBMXBWNVICGL-QFIPXVFZSA-N 485.638 5.498 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 35164708 ZYPOVAQKYVADPS-VWLOTQADSA-N 484.587 5.835 30 40 JKEB CCSc1nnc(-c2cccs2)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1 36611319 IWWXZUZVVIRRFZ-FOKLQQMPSA-N 479.414 6.480 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)ccc1OCc1cccc(C)c1 59104444 BBSGYBDSNSZJFH-OEAKJJBVSA-N 496.519 5.538 30 40 JKEB O=C1/C(=C/c2cc(Br)c(N3CCCC3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 59248108 NVYNKBXORRYIAN-XZXOCULKSA-N 494.414 6.451 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccccc1 59426432 RVRGXVVJMPMPND-RVOSABIYSA-N 455.366 7.043 30 40 JKEB CC(C)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3s2)cc1 59459187 ZZGLVFHUUCMPFK-VULFUBBASA-N 490.610 6.809 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1 97968967 MCOGNQZAVFMAIX-PTGBLXJZSA-N 482.671 6.281 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\C3CCCCC3)N(C3CCCCC3)C1=O)S2 100549869 OEMYHVNCLWNJPL-QDJRPKQISA-N 457.665 6.003 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccc(Cl)cc1 102492124 NQHJHEACMBQKLI-CJJGVWJISA-N 496.950 6.149 30 40 JKEB COc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 113853371 HKDGTGWHEQRSSL-VAWYXSNFSA-N 457.751 6.586 30 40 JKEB CC1(C)C=C(CN2C/C(=C/c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)C(C)(C)N1O 114897816 PWZQFTQMMAIRRM-VOKWCDJLSA-N 464.556 5.505 30 40 JKEB CC[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1cccc(Cl)c1C 215718662 XGRWRNJSFGCXHY-RXJBCPCZSA-N 458.414 6.957 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1cccc(F)c1 408532018 SAVVKLPGURPAGP-XKZIYDEJSA-N 468.937 5.958 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)S1 408738552 LWYCBTBLBRPRAS-UUYOSTAYSA-N 470.425 6.909 30 40 JKEB CCOc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3C)NC2=O)cc1Cl 408777878 KXMSFTWVBZELHH-YVLHZVERSA-N 451.773 5.701 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 408798198 VFICOQUEXDALBH-RUZDIDTESA-N 451.522 5.315 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 408855757 DCEUZTVZUMHQDW-GRSHGNNSSA-N 479.772 6.807 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1Cl 408896524 LAMJEQPVWQYQCX-UHFFFAOYSA-N 486.052 6.071 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)cc1 408908453 COYUWGLYIAJWOI-UUYOSTAYSA-N 471.267 5.291 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)S/C1=N\c1ccccc1 408908658 AVFXWZKWDYGQPW-XJBRANNNSA-N 493.028 6.942 30 40 JKEB CCN1C(=O)/C(=C\c2cccc(OC)c2OCc2ccccc2Cl)S/C1=N\c1ccc(C)cc1 408912315 NARZRUWZDCZKCK-ZQUZUHTASA-N 493.028 6.860 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)ccc2OCc2ccc3ccccc3c2)cc1 408914897 ZNOOLYFGIGGAFS-YSMPRRRNSA-N 476.330 6.536 30 40 JKEB COc1cc(Cl)cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c1O 408917008 KSEMZLRZODSYHZ-OUJMEXPDSA-N 494.956 5.557 30 40 JKEB O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1 408989181 SJPHIINFVAYQRZ-WQRHYEAKSA-N 469.280 5.825 30 40 JKEB C=CCOc1c(CC=C)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 409065866 NWNCDMBTBUMWGX-UHFFFAOYSA-N 494.547 5.572 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c(C)n1-c1cccnc1 409089189 HVSSLQFCBMXKSF-CCSBIKQSSA-N 465.022 6.403 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OCC)c2)C1=O 409105096 JDJSUISIUFTJNN-DEDYPNTBSA-N 488.403 5.958 30 40 JKEB C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OCC)c1OCc1cccc(Cl)c1 409113536 GRYRMLWYYJSFRC-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB Cc1oc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(C#N)c1C 409147266 XTQBJQJSKLTNHT-WTYJXDNXSA-N 497.554 5.721 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccccc1F 409199364 CGTXIVQCQWRVJD-UVHMKAGCSA-N 476.773 7.278 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409214518 VPNVNSYBWXFAIP-ZMOGYAJESA-N 494.794 5.938 30 40 JKEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1ccc(Br)cc1 409215326 XQGAGVLHOHLBOF-AFUMVMLFSA-N 489.207 6.940 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CCC)C2=O)cc1Br 409239244 CQDVNWLEPCYPFV-LCYFTJDESA-N 461.175 5.223 30 40 JKEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)O)cc1 409278898 HBJHBSBWUOEKPB-UHFFFAOYSA-N 498.583 5.197 30 40 JKEB CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409288200 DSCHSCBZDFZSEH-QGZVFWFLSA-N 465.475 6.142 30 40 JKEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(F)cc1 409299088 PHHLHHLSNQGEAE-UHFFFAOYSA-N 494.364 5.883 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)o1 409301133 BJMQFIUZZIYGHR-UHFFFAOYSA-N 482.403 6.083 30 40 JKEB Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409402848 GHSIVNCDQVUNJO-UHFFFAOYSA-N 490.519 5.741 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 689582 NRJWCASDYLWVIL-DEOSSOPVSA-N 464.537 5.086 30 40 JKEB Cc1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c(C#N)c1C 888232 AXWDLFAIZZGAIZ-UHFFFAOYSA-N 480.018 5.869 30 40 JKEB C=CCCCCCCCCC(=O)Oc1c(Br)cc(Br)c2cccnc12 2057735 XNPVKGHNKRUKIN-UHFFFAOYSA-N 469.217 6.972 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1ccc(Cl)cc1)C(F)(F)F 2264554 FNUDDSXOOMTLGA-QHCPKHFHSA-N 494.872 5.200 30 40 JKEB CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 8432128 HGTZGUAMVXEBHW-XMMPIXPASA-N 486.534 6.571 30 40 JKEB Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 8454642 LDTJLMXPRPQLOJ-BOJMFLNKSA-N 466.629 6.526 30 40 JKEB COc1c2c(cc3c1[C@@H](C#C[C@@]1(C)CC[C@@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 9045863 DVCAFCGULOZKGX-VDIMUKOTSA-N 490.620 5.199 30 40 JKEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9065143 VONNEBMXULZZCQ-JOCHJYFZSA-N 474.513 5.535 30 40 JKEB CCc1ccc(/N=C2/S/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)N2C)cc1 9305498 YVGXNSQZAWMGDZ-RFZUPXKPSA-N 450.648 6.783 30 40 JKEB CCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 9371067 HTXAMRPXBBFIEZ-GDLZYMKVSA-N 480.608 6.932 30 40 JKEB C[C@](C#N)(NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C1CC1 9492077 UDJQKRGAMJVEIM-JOCHJYFZSA-N 488.455 5.113 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1 9720989 ABMRPJHZGKAFLR-SLGOVJDISA-N 495.623 6.571 30 40 JKEB COc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2cccc(C)c2)cc1 13286055 JGIGUVRTNYDDOF-SLJQUXCSSA-N 459.596 6.182 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)c2C#N)C1 14271476 FSRYOJBLXAOILF-ZPMKCOPCSA-N 450.416 5.578 30 40 JKEB O=C(Nc1ccc(Br)cc1)c1c(/N=C/c2ccc3c(c2)OCO3)sc2c1CCCCC2 15946515 RMMPYQLZBPKAEQ-LGJNPRDNSA-N 497.414 6.511 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCOC)cc1 16713722 QKYNMROJBZMIRX-MHZLTWQESA-N 485.580 5.361 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(Cl)cc2)cc1 16732192 OBKJGMRVGKCWHI-IBGZPJMESA-N 482.945 5.099 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 18324824 JKWFDVALGZISNT-GDLZYMKVSA-N 452.598 6.554 30 40 JKEB N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc2ccccc12 22611780 XTQODOIVMNUMQX-LXQNXJGFSA-N 485.974 6.903 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)c(C)c1 24080931 BEWKCICXBUKRES-VWLOTQADSA-N 464.606 5.012 30 40 JKEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccc(C3CCCCC3)cc2)c([N+](=O)[O-])c1 33682269 QCGPVDCEZMSSMC-BWAHOGKJSA-N 472.611 5.509 30 40 JKEB Cc1ccc(/N=C/c2ccc(Sc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)o2)cc1 59483300 DBRNWQFFYRLNHR-RWPZCVJISA-N 495.585 6.900 30 40 JKEB CCCCCCCCCCCn1c([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21 97954516 RRHMUDLHZMCPHS-QHCPKHFHSA-N 461.650 7.096 30 40 JKEB CCCCCCCC1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(C(=O)OCC)cc2)[C@H](C)CC)CC1 97995692 SLPHCQKKKWGCOG-SFKRIFCUSA-N 486.697 6.500 30 40 JKEB CCCCCCCCOc1ccccc1-c1cc(-c2ccc(N(C)C)cc2)cc(-c2ccccc2)n1 100070814 GOCLJAKNIYYTMF-UHFFFAOYSA-N 478.680 8.888 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(Br)cc2)sc1C 101069995 PDIDYEXYURGWFM-UYTDBDHRSA-N 475.389 5.210 30 40 JKEB CC1=NN(c2ncc(-c3ccc(Cl)cc3)s2)C(=O)/C1=N/Nc1ccccc1C(F)(F)F 101452339 IVIMYWWVIZVTEJ-WPWMEQJKSA-N 463.872 5.673 30 40 JKEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102550115 FKBLRXNRXMTXJQ-ONQGDUAMSA-N 476.532 5.283 30 40 JKEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1 102927134 GPLXKPNAEDEJDU-GHNGSUTGSA-N 454.866 5.308 30 40 JKEB O=C(C[C@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(C2CCCC2)C1=O)Nc1ccccc1F 102961943 HZVIGEUWIJYPQY-WRQPMBBJSA-N 477.508 5.330 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2cccnc2)N(C2CCCCC2)C1=O)Nc1ccc(Br)cc1 105798646 OJUAWIBNJUHFQJ-HMWBEYIWSA-N 487.423 5.137 30 40 JKEB C=CCC(C(=O)Nc1ccc(OCC(C)C)c(C(F)(F)F)c1)(c1ccccc1)c1ccccc1 225956216 HDUSYOAEBZVDRC-UHFFFAOYSA-N 467.531 7.241 30 40 JKEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(F)cc2Cl)c(OC)c1 226336751 SIFKZTLAEPNLAK-QPJJXVBHSA-N 455.707 5.572 30 40 JKEB CC(C)N1c2ccc(/C=C3\S/C(=N\c4ccc(Br)cc4)NC3=O)cc2[C@H](C)CC1(C)C 260568277 OCTLWACGOWUGKW-NXUSMQHESA-N 498.490 6.841 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 408532229 SVTORANXQCRGPZ-NDENLUEZSA-N 473.356 6.603 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc(F)cc1 408535012 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O=C(Nc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)sc2c1CCCC2 408854611 JGNODBBKFOKQIK-FMCGGJTJSA-N 466.475 5.152 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O 408895992 GILXEWUQCPWGNM-ZHZULCJRSA-N 491.341 5.142 30 40 JKEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1C#N 408913907 VZAQGVXLFORHGQ-MXAYSNPKSA-N 481.306 5.263 30 40 JKEB CCOC(=O)COc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1 408914985 OPLPUQAWOUHJNA-YUMHPJSZSA-N 462.571 5.572 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)S/C1=N\c1cc(C)ccc1C 408915319 ZMLZXUJOZPDWKS-HYXNHMAPSA-N 490.600 6.654 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)S/C1=N/c1ccc(N2CCCCC2)cc1 408929075 QDEDTXYCIDMPQU-MGGFISDMSA-N 498.696 7.017 30 40 JKEB CCOCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N/c1ccccc1 408930459 XKKXFYJWZANGSD-KTZYNWJXSA-N 476.573 6.045 30 40 JKEB COCCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccccc1 408933003 GMJDADPXUGIUHR-DSTPSKMHSA-N 488.609 5.915 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(Cl)cc1 408964935 UDXNSGWSYTZNJL-RVROMCMOSA-N 484.746 5.274 30 40 JKEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O 409008011 UNNJJKHJAAWZLJ-ULJHMMPZSA-N 499.588 5.436 30 40 JKEB C/C(=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(OCc2ccc(Cl)cc2)cc1 409052101 IGBQDLRVBVITPH-JVWAILMASA-N 478.961 6.787 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(C(=O)O)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 409092955 XBMSJYGBXHXQIG-RSXURMKNSA-N 495.044 7.254 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O 409095139 BNPCIKNJUXVONG-GIJQJNRQSA-N 499.213 6.557 30 40 JKEB C#CCOc1c(I)cc(/C=N/c2cc(Cl)ccc2C)cc1OCC 409207907 CKXXOKBSTGIDEM-WSDLNYQXSA-N 453.707 5.414 30 40 JKEB CC[C@H](C)Oc1cccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1 409290836 NKFXZFJOERRWIM-NRFANRHFSA-N 483.612 6.563 30 40 JKEB C=CCOc1c(CC=C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC 409298025 VJBFEVDGDGQNSS-UHFFFAOYSA-N 471.601 6.018 30 40 JKEB C=CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409298713 NZOKGGFSFMCMMG-UHFFFAOYSA-N 451.954 5.553 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC(=O)O)c2)cc1C(C)C 409299786 RXVVYRADNSWRPM-UHFFFAOYSA-N 499.567 5.240 30 40 JKEB CC[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409300409 WJZRQAROUHAKTR-GFCCVEGCSA-N 493.199 5.289 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(N2CCCCCC2)o1 409302323 DECCAWFVMQBWPW-UHFFFAOYSA-N 486.959 6.319 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(CC)CC)o2)cc1C(C)C 409307228 RSGXSKWFGLPAMZ-UHFFFAOYSA-N 486.616 6.215 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC)c(OC)c1 409313549 CIHCJWMLKPRKOC-UHFFFAOYSA-N 492.801 5.445 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccccc1C(F)(F)F 409318645 ZFTLJNOQBCIXRN-UHFFFAOYSA-N 478.312 6.108 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1ccc(F)cc1 409325299 XPTMKEMAXWQLSE-UHFFFAOYSA-N 493.380 6.019 30 40 JKEB C=CCc1cc(/C=C2/Sc3ccccc3C2=O)cc(OC)c1OCc1ccc(Br)cc1 409326640 MSLXCZIXUMDXAR-BUVRLJJBSA-N 493.422 7.095 30 40 JKEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409365966 YFBSLXULKGQZRL-HSZRJFAPSA-N 491.661 5.193 30 40 JKEB Cc1ccc(COc2c(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])cc1 409407625 UYYYUFRQKWOIEJ-UHFFFAOYSA-N 490.519 5.741 30 40 JKEB Cc1ccc(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCC[C@@H](C)C2)cc1 606422275 JGWBAYQNSNBTHY-JETGPMRPSA-N 451.639 7.596 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H]1c3ccccc3C(=O)N1c1ccc(C(=O)c3ccccc3)cc1N2 659882 LPSMDXAEZSJUBA-GTYOFVGBSA-N 496.566 6.445 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)cc2)cc(OC)c1OC 1077681 RSBXAOBDKJYDJT-WHLCRQNOSA-N 470.569 6.000 30 40 JKEB COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC 1440484 SNRUBGGWYUCTPL-ADSBAMQRSA-N 492.575 6.328 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C(=O)c1ccccc1)[C@@H]2c1ccccc1Cl 2151283 GEXKMPWLEVWYOZ-RUZDIDTESA-N 483.011 6.640 30 40 JKEB C=CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 2482240 DXGOTHSNPQZHJF-UHFFFAOYSA-N 454.010 6.220 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 3268803 NGRBNQCGOUYQHG-UHFFFAOYSA-N 474.152 6.182 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2Cc2ccncc2)c1 8384179 HZBVNKWRVLKRTI-AREMUKBSSA-N 484.552 5.214 30 40 JKEB O=C1/C(=C/c2ccccc2OCc2ccccc2)CCC/C1=C\c1ccccc1OCc1ccccc1 8455810 QDLAGLJWDAKIHR-WECXDZCISA-N 486.611 8.065 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccs2)c1 8740636 ARPJIACEAYIHQN-HXUWFJFHSA-N 462.552 5.458 30 40 JKEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(-c4ccccc4)cc2)C3=O)cc1 8991870 JDMLCYHDHXOTFH-PKAZHMFMSA-N 468.530 6.046 30 40 JKEB CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)(C)C)cc1 9471613 DKVNHIQPRNORLD-RUZDIDTESA-N 461.675 6.495 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2)o1 9482367 LFLAOLCGXZALPN-HHHXNRCGSA-N 455.558 5.843 30 40 JKEB O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 10494566 YOQSLMCCRJHOCC-DWOOMVRVSA-N 496.788 5.510 30 40 JKEB C=C(C)CN(CC)C(=O)CSc1nnc2n(-c3ccc([C@@H](C)CC)cc3)c(=O)c3ccccc3n12 12590958 TXYSESCOORKXKU-IBGZPJMESA-N 489.645 5.064 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(C(F)(F)F)c2)c1 13117756 BDWKZQXKDVFYRV-UHFFFAOYSA-N 491.487 5.315 30 40 JKEB Cc1ccc(-c2ccc(/C=N\N=C3/NC(=O)[C@@H](Cc4cccc(C(F)(F)F)c4)S3)o2)cc1 13634324 XDFJIOJMWNITIB-APEOTNBRSA-N 457.477 5.438 30 40 JKEB COc1ccc(C(=O)[C@H]2[C@H](c3ccsc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN32)cc1OC 13778336 MPFSSBMQXKDEIB-GSLIJJQTSA-N 467.550 5.175 30 40 JKEB Cc1ccc(COc2ccc(Br)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 13940229 NKDVSLSCSRUTSS-UHFFFAOYSA-N 493.397 6.465 30 40 JKEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 20132050 SWTQDCVMIXSKAB-DEOSSOPVSA-N 460.574 5.260 30 40 JKEB Cc1cc(O)c(CN2CCC[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20650657 OBTKYTYNXPLKMO-YTWQSXOVSA-N 482.374 6.057 30 40 JKEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)c1 32984270 HDRXEQJFLIPLQF-UHFFFAOYSA-N 461.539 5.130 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1OCc1ccccc1 59459252 GWNXLZGFLDVWCZ-RPPGKUMJSA-N 450.254 6.503 30 40 JKEB Cc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(Cl)cc2)C2=C3CC(C)(C)CC2=O)cc1 72333652 FBAQTAXDLJPEDO-HSZRJFAPSA-N 460.965 5.864 30 40 JKEB FC(F)(F)C(F)(F)CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)CC(F)(F)C(F)(F)F 80584957 ZBQSZVXQNXWVGX-UHFFFAOYSA-N 482.105 6.635 30 40 JKEB C=C(C)COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(O)nn3C2CCCCC2)cc1OC 95476306 FODCFXNJKRNCLV-UHFFFAOYSA-N 499.567 6.878 30 40 JKEB Cc1cccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc23)c1 100145239 UXZSACVIRQSJAG-MUFRIFMGSA-N 455.966 7.986 30 40 JKEB COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Cl)cc(Br)c1O 100503001 RAVOGYGOMHJECJ-BHGWPJFGSA-N 457.711 6.376 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102692176 GMKSGPJCNPBPCF-ZHHPLPSFSA-N 488.565 5.785 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 102872150 AGBHZMMEIICJSW-ZZIWUOEGSA-N 486.593 6.564 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 107666950 JYKVLFDNNPXGJB-KZPCVOCJSA-N 459.785 7.455 30 40 JKEB CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924118 KTDRRIFHPBRCMS-XRWQUZPPSA-N 466.772 7.453 30 40 JKEB CCOc1cc(COc2c(Br)cc(/C=N\O)cc2OC)ccc1OCc1ccccc1 408540255 PFMSRASBLQQWFC-WGARJPEWSA-N 486.362 5.823 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 408593694 QYFSMDXMDBGYFN-LGJNPRDNSA-N 496.317 5.367 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1 408663828 OXSAGLHEDVKZBJ-QHCPKHFHSA-N 480.649 6.580 30 40 JKEB CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)ccc1OCc1ccc(Br)cc1 408691982 ALMKYYHYGXYSSE-JVWAILMASA-N 493.405 6.242 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1cc(Br)c(O)c(Br)c1 408752896 LOXBDZDHXFCGGH-NTUHNPAUSA-N 488.588 5.462 30 40 JKEB Cc1ccc(CN(Cc2ccc(/C=N/c3ccc(Cl)cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1 408826438 CEDZZQWOFAELSO-STBIYBPSSA-N 493.028 6.692 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 408864587 YDPXCNTVOZGVOQ-UCQKPKSFSA-N 475.526 5.382 30 40 JKEB O=C(O)c1ccc(COc2ccc(Br)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 408909580 HDUDDAUKFHLYSR-FMCGGJTJSA-N 470.279 5.081 30 40 JKEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1ccccc1OCc1ccc2ccccc2c1 408960512 GCXHCTCMMVKCPR-PCLIKHOPSA-N 454.526 6.450 30 40 JKEB COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)c2C)c1 408966803 QOTOOFGBGCSESM-LPYMAVHISA-N 463.534 5.220 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)c(C)c4)N(C)C3=O)c2C)c1 408967170 QFURVBIDHFJRIE-CJUPBPKFSA-N 487.625 6.121 30 40 JKEB COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1OCc1ccc(C(=O)O)cc1 408967500 SRCVQOTUBNIYLR-BRJLIKDPSA-N 474.738 6.139 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O 409002285 MZMVWNQLSSGVAP-ITYLOYPMSA-N 494.616 6.791 30 40 JKEB COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1OC 409080267 MNNGBNHTFQHNAO-KIZKDISCSA-N 479.001 6.030 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S1 409084826 QQFZDYLGXJLDBK-ZHZULCJRSA-N 485.989 5.267 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(Sc4nc5ccccc5s4)o3)c2C#N)C1 409089522 JKEVIFAUTMFQLG-FYDYWCEBSA-N 477.680 7.875 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1cccc(Cl)c1 409092639 XLGYJROIQQUAMO-JLPGSUDCSA-N 473.956 6.391 30 40 JKEB CC(C)N1C(=O)/C(=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 409141794 BSVDQFDBHPITJU-RMLRFSFXSA-N 457.599 5.433 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1C 409200926 KLQVVZDXHJXFLT-RPPGKUMJSA-N 491.198 7.297 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(C(C)=O)c3ccccc23)cc1C(C)C 409285476 XJKPAHYLWPJSCW-UHFFFAOYSA-N 492.579 6.001 30 40 JKEB CCOC(=O)[C@H](C)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409290496 UAPWLQCJYUUHHP-IBGZPJMESA-N 470.573 5.405 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(Sc2ccc(Cl)cc2)cc1 409307146 TVIIKRJBKAUFGG-UHFFFAOYSA-N 474.029 7.131 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(O)ccc4ccccc34)cc12 409307417 SLUYIDVRQRPXCS-UHFFFAOYSA-N 461.477 5.559 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F 409324396 SIKVGVDARUOPCI-OAHLLOKOSA-N 471.374 5.294 30 40 JKEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1C 409378644 QVEQBDMACNUCOY-FJEPWZHXSA-N 485.927 7.491 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc2c(c1)OCO2 409403145 HAJCWHZRMFVUCC-UHFFFAOYSA-N 462.509 5.082 30 40 JKEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2cc(Cl)c3c(c2)OCCCO3)n1 585294635 SRBWRGNAZWIFGN-HSZRJFAPSA-N 490.995 5.337 30 40 JKEB C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 2275863 ZMVFRHBYIHNIDG-KRWDZBQOSA-N 452.645 5.770 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Br)Nc1ccc3ncccc3c12 3633706 DXPLTHZZATUHFQ-XDBZFTIUSA-N 481.393 7.064 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 8772074 SHQDPOKPGIIXQD-OAQYLSRUSA-N 495.373 5.826 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 8775533 UDGICNPANOZERC-AREMUKBSSA-N 482.536 5.012 30 40 JKEB C/C(=N/OCc1c(Cl)cccc1Cl)[C@@H](C)Sc1ncc(C(F)(F)F)cc1Cl 8781636 YDEGDOYWDYWNBB-PQJUMSEESA-N 457.732 7.134 30 40 JKEB C=CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC 8845566 LSPYKOWDASTCPL-MHZLTWQESA-N 485.540 5.393 30 40 JKEB C/C(=N\Oc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1)c1ccc(Cl)cc1Cl 8873732 WVYBFGAAQCEPHP-JBQSXSRFSA-N 468.184 6.777 30 40 JKEB O=c1c2c(nc(N/N=C/c3ccccc3)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1 9144859 LMNNAEDMVYPHBJ-GZZLJNBRSA-N 488.635 6.357 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 9339445 QGICCNNSFDHIMK-HXUWFJFHSA-N 480.929 5.724 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 9370803 QUOVTWTWAWTYSV-JOCHJYFZSA-N 483.442 5.506 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccncc3)cc2)c1 9461228 DHDWITCMRPVPIF-HHHXNRCGSA-N 491.547 5.143 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)o2)cc1C 9461311 ZLTMIJHUQOCGIR-JOCHJYFZSA-N 474.538 5.606 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccnc3)cc2)c1 9462895 KRQAKOQEBNTJNG-HHHXNRCGSA-N 491.547 5.143 30 40 JKEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 9635899 RGPLZVQNNBDYQI-WBBHLRKXSA-N 488.562 7.036 30 40 JKEB O=C1/C(=C\c2ccccc2)SC(=S)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1 9910243 LRDRZNAPJSSQFB-CGQBXHPFSA-N 469.385 5.944 30 40 JKEB CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1 12549073 GJGKOVQKUSIVQP-FJOMVMCCSA-N 491.588 5.427 30 40 JKEB CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 12628466 MZRFXPHVZPMTEA-KNQAVFIVSA-N 466.990 5.283 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 13553133 DHUPQXIDKSOEHV-HSZRJFAPSA-N 454.551 5.950 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(O)cc3)cc2)c1 13570732 AQLQFFAJMVEFDS-HHHXNRCGSA-N 495.531 5.651 30 40 JKEB CCCC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 13584200 HOBNKNFDAAXNQZ-PQSQLZRBSA-N 492.414 5.621 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1)c1cc2ccccc2o1 13692969 KEONBQZTWZIZJX-JOCHJYFZSA-N 489.325 5.369 30 40 JKEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 13841990 CSBWKSYJQZTNLV-UHFFFAOYSA-N 483.808 5.734 30 40 JKEB CC(C)(C)c1ccc(Oc2ccc(/C=C(\C(=O)C(=O)O)c3ccc4ccccc4n3)cc2[N+](=O)[O-])cc1 14360337 ZJLPIOAZSRVDDS-JWGURIENSA-N 496.519 6.427 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(C)nn2-c1ccc(Cl)c(Cl)c1 14361074 CHGGWYRETAGSQJ-HSZRJFAPSA-N 482.411 6.697 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 16805658 PYLIBIIJHLWROT-QFIPXVFZSA-N 471.981 5.261 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(CC)cc1 18089683 GREOJRZCXUZEEL-JEOADQEBSA-N 462.402 5.702 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ccc(O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18198797 LGCYXRNZZPOHFF-CRICUBBOSA-N 497.576 5.604 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1OC 18275821 AAVSBUOOBGXKPG-XDBZFTIUSA-N 470.525 5.412 30 40 JKEB C=CCn1c(-c2sc(NC(=O)c3ccc(COc4ccc(F)cc4)o3)nc2C)n[nH]c1=S 25515417 QTIBADUFUDGTLZ-UHFFFAOYSA-N 471.539 5.122 30 40 JKEB CCOc1ccc(N2C(=O)/C(=C/c3cn(CCC#N)c4ccccc34)c3ccccc3C2=O)cc1 33499213 NLEBLSJGPBLILL-NLRVBDNBSA-N 461.521 5.681 30 40 JKEB CCOc1cc(/C=C2/CN(Cc3ccccc3)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O 33737321 GANQFUVOSAQNKO-WJVNUPORSA-N 485.580 5.447 30 40 JKEB CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O 36612772 MFCRWTQPDSAJOJ-UHFFFAOYSA-N 493.556 5.429 30 40 JKEB CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@]12C 70664645 QOSWRJIBJZXASV-WXHJUPHHSA-N 496.698 9.180 30 40 JKEB biogenic CCN1/C(=C2/S/C(=N\c3ccccc3C)N(Cc3ccccc3)C2=O)Sc2ccccc21 100200952 GXLFEBJRZUUGQX-SCMILFJUSA-N 457.624 6.559 30 40 JKEB CCOc1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 100248003 LUWJLHVRXAXEFT-STKMKYKTSA-N 477.007 8.614 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC(=O)c2ccc(C)cc2)cc1 100416306 FFXYYSYHQIOHNY-VWLOTQADSA-N 479.532 5.346 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)O)C2=O)cc1OCC 101014689 FQYCPXRJPWZITP-SAGAUJLNSA-N 479.664 5.889 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 102667034 UTHNNXRLJCRVLR-MPQPQKAGSA-N 487.364 5.400 30 40 JKEB CCCCCCCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(Cl)cc1 103124577 FQRNKTGNVMMQJH-UHFFFAOYSA-N 485.097 7.307 30 40 JKEB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)O[C@H](c3ccccc3)[C@]23CC/C(=C\c2ccccc2)C3=O)cc1 105365012 RKBDOAXHCTZDTQ-XGUPGBJASA-N 494.631 6.862 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)S/C1=N\c1ccccc1 223619516 HHFBLJVZUDCDJY-ZVFLUXBMSA-N 468.066 7.076 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)ccc1OC 408535059 XNHFDMOPRCAKKO-PUROBGENSA-N 499.419 7.209 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)S2)cc1 408763676 QDOASQDOGBXYGI-MIXAMLLLSA-N 487.628 7.297 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c(-c2ccccc2)n1-c1ccccc1 408770736 BQYIQNLCNNQGCP-ULJHMMPZSA-N 453.542 6.483 30 40 JKEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCC(C)C)c3ccccc23)S/C1=N\c1ccc(C)cc1 408915643 ZDWCJKLZTORPHS-CVRMPHBRSA-N 472.654 7.586 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCc1cc(C)cc(C)c1 408919518 AKLXPACCHNORLA-UHFFFAOYSA-N 499.651 6.714 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)S2)cc1 408967657 WLBAFNFXPJKSTN-HYARGMPZSA-N 461.499 5.074 30 40 JKEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3cccc(OCc4ccc(Cl)cc4)c3)n2)c1 409067778 REMWQLNXDFDMCC-DHRITJCHSA-N 464.934 6.397 30 40 JKEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 409073131 PAWUBVDNXOYEJN-UHFFFAOYSA-N 465.590 5.246 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)c(C)c1 409077370 DHSYKCKLJQCKDY-ZOJKJTATSA-N 495.088 7.872 30 40 JKEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccccc1F 409083231 NVIIAXKXPFAZPZ-UNOMPAQXSA-N 451.881 5.801 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)ccc1C 409087976 VLEDGESFFIJPFO-ZOJKJTATSA-N 495.088 7.872 30 40 JKEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(OCc2ccccc2F)cc1 409099490 SZEININDUNLASA-RWPZCVJISA-N 459.481 5.561 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccccc1F 409212146 PNLAFLLHIFJFIK-MZJWZYIUSA-N 456.355 6.933 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409214268 WUTGNVHUNKSGNJ-UVHMKAGCSA-N 457.357 6.387 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409228017 SRNALWAXAIZSCE-BUVRLJJBSA-N 488.971 5.749 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O[C@@H](C)CC)cc2)cc1C(C)C 409300566 ZUQLPDDEPXPAHE-QFIPXVFZSA-N 497.639 6.954 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1C(F)(F)F 409309228 DDTYOOFHPQHXDG-UHFFFAOYSA-N 452.274 5.403 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(F)c2)o1 409318969 ZBZUFVSWTPLULH-AWEZNQCLSA-N 468.326 5.954 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=N)[C@@H](c4nnc(CC)s4)C3=O)c2C)cc1 409336122 LTCORKAPRVPACT-ZZTKJCEOSA-N 480.615 5.103 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC 409338014 BKTIAFIMIFSMAS-UNOMPAQXSA-N 488.428 5.492 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C)cc1 1531326894 SVNDXLQGJXHHQP-AEIQVQRHSA-N 463.379 5.654 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1c(F)cccc1Cl 781332 YMFASRWXTDUTSP-QMTYFTJSSA-N 499.966 5.421 30 40 JKEB COc1cccc(-c2nc3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)c1 1444747 LLNVOWVFIBEBDD-FSJBWODESA-N 452.264 5.925 30 40 JKEB C=CCNC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 1792125 CCUVGFYYWBBOOZ-UHFFFAOYSA-N 480.464 7.169 30 40 JKEB CCCCCCCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Cl)cc21 2113726 NLYWUKROYYGSPJ-DEOSSOPVSA-N 482.009 5.864 30 40 JKEB C=C(Cl)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Br)cc1 2656136 SLTLLYLBXFCUMN-UHFFFAOYSA-N 462.844 6.839 30 40 JKEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O 3083468 HDLPAYIZANFUAM-PGGKNCGUSA-N 462.676 6.819 30 40 JKEB Ic1cccc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 3193457 BRKUKVVKORQBAX-CVKSISIWSA-N 474.301 7.003 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(C)cc3C)c2C#N)cc1 8442322 KAPQTILPTQLPKV-UHFFFAOYSA-N 464.590 6.888 30 40 JKEB CCCCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccccc1 8450518 YOJJRJAKTOBJOC-FHANCIAUSA-N 479.649 7.402 30 40 JKEB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 8820803 BXCJBVYFHFNPDH-MYYYXRDXSA-N 470.981 6.964 30 40 JKEB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N(CCC#N)c1ccccc1 8861867 OEADXAUIONFAHW-KRWDZBQOSA-N 456.575 5.189 30 40 JKEB CC(=O)Nc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 9139682 RDEVDJACNOOBBZ-QHCPKHFHSA-N 469.570 5.313 30 40 JKEB CCC[C@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1 9354120 BKJQDSATKUPWJM-GCXHJFECSA-N 455.598 5.679 30 40 JKEB C=CCN(C(=O)CSc1nnc(C2CC2)n1C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 9665171 XZQXVHCBPVDVJL-UHFFFAOYSA-N 480.446 5.434 30 40 JKEB Cc1sc(N/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc1-c1ccccc1 9668263 IXGFWJLGTVDENQ-MFKUBSTISA-N 458.499 5.692 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)c2ccccc2)cc1 9851243 LKQZHZDTEPZOKA-RUZDIDTESA-N 475.544 5.843 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567893 ULGZVOSKBPZQMA-KRWDZBQOSA-N 475.463 5.259 30 40 JKEB CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCC3)[C@@]12C#N 13801116 JGXSHQPIXJEUSU-ZKMPZPQNSA-N 479.719 5.880 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=C1\CCC/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O 16194511 ATDWXWRYIMHISY-PWHKKFIBSA-N 472.195 7.537 30 40 JKEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccs1)N(C(=O)c1cccs1)c1ccccc1N2 18283384 WVUWJNXSRREKBS-UZTOHYMASA-N 482.630 7.024 30 40 JKEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19938738 VMJPEJBARNJQMM-SKCUWOTOSA-N 470.613 5.600 30 40 JKEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)Nc1cccc2ccccc12 20503284 XXLVLGTWEHPDRA-LJAQVGFWSA-N 463.537 6.052 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 36020308 XNZIMRUZBOZIBC-FOIYVWNTSA-N 470.738 7.178 30 40 JKEB CCCCCCCCCCCCCCCCNc1c2c(nc3c(C)cc(C)cc13)CC(C)(C)CC2=O 49803526 KBNYSOPJVDWKCD-UHFFFAOYSA-N 492.792 9.900 30 40 JKEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3ccccc3)cc2)C2=C1CC(C)(C)CC2=O 59474875 JRUALCFZIMQKQH-UHFFFAOYSA-N 469.625 6.581 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/I 95681778 WDWNMIBWWPZNJK-OWOJBTEDSA-N 471.982 5.674 30 40 JKEB CCCCCCCN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(F)cc1 97959635 KPHFMJJDVFFDJE-PNJMJVHGSA-N 469.626 5.477 30 40 JKEB CCOC(=O)/C(O)=C/C(=O)c1cc(C(C)C)c(OCc2ccccc2)cc1OCc1ccccc1 100074589 LAMKNQRQSUOLNK-QQXSKIMKSA-N 474.553 6.156 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)C(=O)Nc1nccs1 100097346 GTYANOBQJPXCLQ-VTGBELTLSA-N 469.573 5.531 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 100856371 PKEHIVSAFAXSMI-JCMHNJIXSA-N 494.509 8.139 30 40 JKEB CCc1ccc(/N=C(\C)c2c(-c3ccc(OC)cc3)nn(-c3ccc([N+](=O)[O-])cc3)c2O)cc1 104142348 OIWKSGMXLWGOAY-WPWMEQJKSA-N 456.502 5.865 30 40 JKEB CCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)OCC 104376111 WDVIGIFNOGPCOU-UHFFFAOYSA-N 494.845 10.671 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccc(SC(F)F)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1 105758048 BLYZSBXFZOBMLI-BMYZFEESSA-N 491.585 5.141 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)[C@@]12C=CC(=O)[C@@H]1[C@H]1C=C[C@H]2CC1 118936617 GKZJKWBFGVSZTM-HGLDUAFTSA-N 474.641 5.768 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OCC)c1OC 214899744 QZWYPVJGUAVWKK-DEDYPNTBSA-N 488.403 5.821 30 40 JKEB C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C3=O 256418920 GYOCEEBUMQUZSK-TXIQUASMSA-N 496.644 5.658 30 40 JKEB CCCCCCCCOc1ccc(C(=O)Nc2cccc(I)c2)cc1 408586214 LYPAAAJDDDSQHM-UHFFFAOYSA-N 451.348 6.283 30 40 JKEB Cc1cc(/C=N/C2=C[C@@H]3C(=O)c4ccccc4C(=O)[C@@H]3C=C2)c(C)n1-c1cccc([N+](=O)[O-])c1 408737456 AVPRKMYLZRDNAE-LOEKFWBOSA-N 451.482 5.187 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(OCc2ccccc2F)cc1 408750408 MLAHWTIUDUASIJ-MUXKCCDJSA-N 459.481 5.561 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1OCc1cccc(Cl)c1 408808418 GROZOEKSIIMXCQ-WJOKGBTCSA-N 494.034 8.382 30 40 JKEB C=CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 408895421 HNZBEBPBZRVPOY-UHFFFAOYSA-N 495.663 7.137 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC 408896523 RPUDQBVEHDPUDB-UHFFFAOYSA-N 484.036 6.229 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)S/C1=N\c1ccc(C)cc1 408908900 SZUJXBPOXHBVSI-GIEPNVOJSA-N 472.610 6.515 30 40 JKEB COc1cc(C)c(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1C(C)C 408929413 JISGZCKBOKOXOR-AGGBOBLOSA-N 465.619 5.197 30 40 JKEB CCCCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1 408971677 PDEJOIOYLDKJKA-ZTKZIYFRSA-N 460.643 7.589 30 40 JKEB Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 409059323 VZKQUAMQINDQPQ-RZCBTRPQSA-N 456.545 5.599 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OCc1ccc(Cl)cc1 409077026 COMPSWIVLPGZHO-HAHDFKILSA-N 459.929 6.001 30 40 JKEB COc1ccc(/N=C2/S[C@H](Cc3ccc(OCc4ccccc4F)cc3)C(=O)N2C)cc1 409147189 WRVJXJDMCDQWLD-BYWRHQNTSA-N 450.535 5.217 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/c2ccccc2)cc1Br 409216134 FOQGNRHWCUKQOJ-BRJLIKDPSA-N 465.225 6.919 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)S1 409242394 UNMWSIXODYHQJM-VXLYETTFSA-N 474.325 6.362 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2F)c1C 409301381 FEMXMVAKAFOSLR-OAHLLOKOSA-N 495.396 6.101 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc2ccccc2c1 409361932 RHCPCHISMBIOJN-UHFFFAOYSA-N 488.613 5.634 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(/C=N/c3ccc(Oc4ccccc4)cc3)c2)cc1C 409375182 GUYQHURJQJBMQT-NDZAJKAJSA-N 450.538 6.864 30 40 JKEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4ccccc4)N(C)C3=O)c3ccccc32)o1 409393299 PUXYBXVBXLBPRY-MUKKYVJUSA-N 471.538 5.303 30 40 JKEB CCOc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409403263 HIXAFIZQBJJMTI-UHFFFAOYSA-N 482.765 5.760 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc3ccccc23)c(Cl)c1 409406562 RCTOHLSPULGUTN-QXVOXHNYSA-N 456.929 5.213 30 40 JKEB CC[C@@H](C)Oc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531186316 SXWTVQPSBKDEES-MLGZCZAZSA-N 456.384 5.516 30 40 JKEB C=C(C)[C@@H]1C[C@@H](c2ccccc2Cl)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(C(=O)O)cc1 2037879584 FXRCCVMMBUSKJR-NLJWQWLVSA-N 467.392 7.870 30 40 JKEB Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/c2ccc3c(c2)C(=O)Nc2ccccc2O3)o1 809044 VMYGVCTWEZIJFI-MZJWZYIUSA-N 453.454 6.580 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 823438 IISBWMNLZODLFV-AREMUKBSSA-N 459.586 5.821 30 40 JKEB C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2sc(-c3ccccc3)cc2c1=O 948822 CEFBMIYTUQIXBM-UHFFFAOYSA-N 462.552 5.015 30 40 JKEB COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC 2188281 CNSIJFUCKOFUEZ-VWLOTQADSA-N 492.413 6.929 30 40 JKEB O=C(O/N=C1\C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(Cl)cc1Cl 3063845 YBTABZOMNHUSGD-OOAXWGSJSA-N 494.161 6.408 30 40 JKEB COc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c1O 3094527 DHZIBSLRZQKCQE-BRJLIKDPSA-N 451.320 6.339 30 40 JKEB Cc1ccc(/N=C(\c2ccccc2)N(C(=O)C(C(F)(F)F)C(F)(F)F)c2ccc(C)cc2)cc1 4551931 UGIIVBHUORSTIU-WEMUVCOSSA-N 478.436 7.156 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 8973631 SUPZFHKVMGTVPC-JOCHJYFZSA-N 474.969 6.349 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 8973711 HDPRXBMBSQFTGR-HSZRJFAPSA-N 486.568 6.516 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 8987722 OCTDSGXSGXEBKZ-OAQYLSRUSA-N 460.942 6.041 30 40 JKEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NCc3c(Cl)cccc3Cl)cc2)c([N+](=O)[O-])c1 9195095 WCHIQWSCCMLXHN-FOKLQQMPSA-N 461.261 5.726 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9461227 BFGUVXDKYAOOGL-NRFANRHFSA-N 495.329 5.093 30 40 JKEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9993901 OZZAFKLACLCWSZ-MHZLTWQESA-N 498.579 5.522 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1Cl 10118767 KYKALGVTKIMHDA-CCVNUDIWSA-N 463.792 6.748 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 12643073 FHTAULQSKYGAJK-NRFANRHFSA-N 472.755 6.425 30 40 JKEB COc1cc(/C=C/C(=O)c2ccc(-n3cccn3)cc2)ccc1OCC(=O)Nc1ccccc1Cl 12800662 JLRWTGKOMYKPRL-NTUHNPAUSA-N 487.943 5.448 30 40 JKEB COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(OC)c1OC 16158844 VNDPHFBVVNTHRN-RIYZIHGNSA-N 486.442 5.847 30 40 JKEB CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(C)cc3)n2)cc1 16728794 WTXFFEMLNZJIRG-UHFFFAOYSA-N 456.533 7.419 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC 18182024 MNBZTUNTSGRTLI-MHZLTWQESA-N 476.617 6.427 30 40 JKEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 19904423 LTWMKKCICLIPAO-HFJWLAOPSA-N 481.614 5.470 30 40 JKEB Cc1c(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)oc2ccc(Br)cc12 32910531 SQWFQUUSRDIQJK-MTJSOVHGSA-N 468.347 5.541 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C\C(=C(\Cl)c1ccccc1)c1ccccc1 34847973 XBICWMYYYTWLTG-SYYLNATFSA-N 490.825 6.727 30 40 JKEB C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)SC1=S 34870639 WLAFTTWFMPRGLS-VCHYOVAHSA-N 466.411 5.968 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)N2c2ccc(CC)cc2)cc1 59104490 LGYGDFVGCVGEAD-TXLBOVLDSA-N 481.448 7.927 30 40 JKEB C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)cc5)coc4c32)cc1 96113901 CHOUXDRWIWXNIN-OAQYLSRUSA-N 484.504 5.570 30 40 JKEB biogenic COCCN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N\c1ccccc1 96793083 IIUVRASICFHZQG-XMVKSMNGSA-N 492.604 5.812 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 101189132 CPMMLKFJZRHZLP-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(OC)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102144378 SBONEYJWIJAGIN-SMTACHQSSA-N 477.586 6.403 30 40 JKEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102401837 ISNHSSBBHYNEQR-CJJGVWJISA-N 469.537 5.203 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1 102547049 YBYQUQGOLHBMKV-YDJIHCHBSA-N 489.578 5.358 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12 105370505 RMMPWNARLUDWQX-VETDOJKUSA-N 465.678 5.707 30 40 JKEB biogenic Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C(=O)O)CCCC5)c3C)S2)cc1 107809276 JSKAOWPXQRPAGF-BKUYFWCQSA-N 491.638 5.933 30 40 JKEB CCCCCCCCNC(=O)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 408734629 AJFHOLBDIFKUMQ-UHFFFAOYSA-N 450.586 7.571 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(O)c(Br)c2)sc2c1CCCC2 408844256 BQVDSLPKXHLFPY-MYKKPKGFSA-N 459.365 5.369 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)cc1 408886240 FWCNXUKBZWSMHF-UUYOSTAYSA-N 485.392 6.473 30 40 JKEB C=CCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cccc1OC 408910735 HPONHQITXIMNBC-GTRXGASASA-N 484.621 6.415 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCC(C)C 408911473 JSAGZHICCNBHME-BOSNEQTGSA-N 452.620 6.441 30 40 JKEB CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(Cl)c1OCc1ccccc1F 408937901 RCDWLDYAUGHBMA-DBFSUHOCSA-N 466.862 6.922 30 40 JKEB COc1ccc(OC)c(COc2ccc(-c3c(-c4ccc(C)cc4)cnc(N)c3C#N)cc2OC)c1 408987349 WQPZNCAPHHYSRV-UHFFFAOYSA-N 481.552 5.783 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(SC)cc2)S/C1=N\c1ccc(Br)c(Cl)c1 409009544 GCGWNPSSRPKVPQ-HQYQRZIKSA-N 467.841 6.448 30 40 JKEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc(Cl)c(OCC#N)c(Cl)c1 409033387 LDGTYLMHRCZWCC-RUDMXATFSA-N 476.188 5.397 30 40 JKEB Cc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409036877 BXTUZACADVTNDI-IPBDZQFASA-N 459.985 5.234 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCc1ccccc1F 409066724 PJIVAUCAXAQHJD-UHFFFAOYSA-N 488.555 6.270 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c2C#N)C1 409085408 ZKVKOGSQXJDSMS-CSBVJMGMSA-N 457.426 8.088 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(C)cc4C)C3=O)c2C)cc1 409124779 CNNRSZZNUDAUGB-LFVJCYFKSA-N 485.609 5.107 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(OCC)c1OCC 409125967 NKKZIFFEMGTROV-PTGBLXJZSA-N 451.588 5.882 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1 409187209 NLRBMADOEHCABT-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)o1 409237234 ISKJATJIGWFDKG-RGVLZGJSSA-N 469.906 5.717 30 40 JKEB CC[C@@H](C)Oc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409280252 KOQYAVXHXXGGGS-QGZVFWFLSA-N 465.475 6.142 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c1 409289198 LHQOTKYBRJGFKU-UHFFFAOYSA-N 463.379 5.374 30 40 JKEB Cc1ccccc1-n1cccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409290211 KNHJIVXANGADKF-UHFFFAOYSA-N 472.470 6.064 30 40 JKEB CC[C@@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2C)cc1 409292910 GBRLLRAPBPDQKF-JOCHJYFZSA-N 496.655 6.911 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)s1 409335641 LBMFMEDUFGLQQL-GHWCWRRZSA-N 451.573 5.106 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 409361978 QTRXIRRATNYWME-UHFFFAOYSA-N 459.040 5.590 30 40 JKEB COC(=O)c1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)c(C)c1 409382152 LNKLUGSHIBAAFE-UVHMKAGCSA-N 454.885 5.342 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)ccc1OCc1ccccc1Cl 409382424 METQUMAZTVWIBT-WCMJOSRZSA-N 498.922 7.663 30 40 JKEB CCn1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531109818 PDOPPCJKNMKFFY-MXAYSNPKSA-N 451.368 5.313 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2F)cc1OC 863473 NOLPMFAWLVVXTG-QYBDOPJKSA-N 479.548 5.156 30 40 JKEB CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1414704 PNLNPSVFARJLOP-HHHXNRCGSA-N 464.565 5.860 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1Cl 2345394 GEZSMUUSVWCHKU-UHFFFAOYSA-N 474.008 6.275 30 40 JKEB O=C1CCCC2=C1C(c1ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c1)C1=C(CCCC1=O)O2 2486824 UNOKOFWCYWMXJY-UHFFFAOYSA-N 478.928 5.745 30 40 JKEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2C1=O 2726682 JKXXVGNXEGWIBZ-ZQZJVFIWSA-N 466.533 6.527 30 40 JKEB biogenic CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 3098523 PAAHFZFFABDSMK-DJUQAAIZSA-N 499.651 6.711 30 40 JKEB O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1ccc(I)cc1 3259994 HUASXZXNJZFLPX-UHFFFAOYSA-N 459.352 5.917 30 40 JKEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)c1 3348508 TZAXPZXMOZVHMY-UHFFFAOYSA-N 463.925 5.329 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1 3666501 QZLISZWGSOUTQM-CIAFOILYSA-N 480.376 6.336 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)c(Cl)c1 4786535 XQGNXCNTKJGAAO-DKIOLRDMSA-N 492.399 5.092 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1 5917235 BADRAHKJPIJWLY-HHHXNRCGSA-N 479.576 6.551 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)cc1 6157124 PVSDIWFASFYUIS-UHFFFAOYSA-N 496.548 5.935 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)c(Cl)c3)n2)cc1OC 8451065 RZEGIPSIFRTUBU-UHFFFAOYSA-N 453.951 5.330 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1 8741082 NGYRPAMFBRKLDS-HXUWFJFHSA-N 464.930 5.888 30 40 JKEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])c1 8741898 JOWLWJGOBCBCAR-PWKIUMOWSA-N 460.515 5.068 30 40 JKEB O=C(/C=C/c1cn(C[C@@H](O)CNCCc2c[nH]c3cc(F)ccc23)c2ccccc12)c1ccccc1 8771554 HSBKRUINJNCCAM-DFPJYHPSSA-N 481.571 5.351 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1C 8821032 HHMIFMIBXIFQGX-UDWIEESQSA-N 453.361 6.218 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 8894609 ACTIUFIHJKSJOL-QHCPKHFHSA-N 488.634 6.827 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C(CC(C)(C)CC3=O)N1CC2 8972188 BQLJXEYDCOOARG-HXUWFJFHSA-N 460.530 5.252 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4cccc(Cl)c4)c3C)C2=O)c2cc(OC)ccc21 8993679 QXNQAQXDYXAOEF-LGJNPRDNSA-N 473.956 6.827 30 40 JKEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC[C@@H](C)Sc2ccccc21 9171406 YITGBZGJNNCSNK-QGZVFWFLSA-N 484.622 5.192 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 9195422 GXGARUUYDUNZLT-LGJNPRDNSA-N 474.344 6.003 30 40 JKEB N#CCn1c(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)nc2ccccc2c1=O 9536056 DVEAHVGIKAHKSQ-UHFFFAOYSA-N 476.993 5.239 30 40 JKEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 12542536 AEWXYHMPESTTER-QFIPXVFZSA-N 460.525 5.250 30 40 JKEB C/C(=N\n1c(-c2ccc(C)cc2)cs/c1=N\c1ccccc1C(F)(F)F)c1ccc(C)cc1 12599587 VZPNGUKGGKLHIQ-XECHLJPOSA-N 465.544 7.357 30 40 JKEB N#C[C@@H](c1nc2ccccc2nc1NC1CCCCCCC1)S(=O)(=O)c1ccc(F)cc1 13040817 VWUSMLHFZBCSEI-QFIPXVFZSA-N 452.555 5.332 30 40 JKEB C1=C/C(=N\c2ccc3c(c2)N2CCN=C2S3)C=C2C1=N[C@@]13CCCC[C@@H]1CC1=C(CCCC1)N23 16034442 YEKQMOWNYIAEQQ-IMQCHXGOSA-N 467.642 6.369 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C 16805805 RNURFNQYJDZFKV-MUUNZHRXSA-N 499.607 5.941 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccn1 19923331 FSDALPAMCFHSPN-VWLOTQADSA-N 463.622 5.261 30 40 JKEB COc1c2c(cc3c1[C@@H](C/C(=N/O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2 20411365 COTWGGIERJHNGH-QCWHOWFGSA-N 478.633 5.743 30 40 JKEB biogenic COc1cc(Cl)c(C)cc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O 20575834 AEVGRQHHFZNZCB-JAIQZWGSSA-N 492.981 5.344 30 40 JKEB C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 22514071 FUJDCIYIFPFOPI-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 24080755 LKCWOYRRHLAPGE-SANMLTNESA-N 478.633 5.437 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2cc(C)n(-c3cc(C)ccc3C)c2C)C1=O 33155029 RWVWFFGKXRSCNW-YUMHPJSZSA-N 468.597 6.205 30 40 JKEB Cc1c(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)c2ccccc2n1Cc1ccccc1C#N 59135419 IMNKIPZSCXAWHN-ZVHZXABRSA-N 478.483 5.516 30 40 JKEB CCOc1ccc(N2C(=O)C(Nc3ccc(C)cc3)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 78549567 XJPIALRFFUIULI-PMERELPUSA-N 488.587 6.731 30 40 JKEB CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1[N+](=O)[O-] 100252100 YAYPUWUBIWOFBT-AFUMVMLFSA-N 491.598 5.752 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 102536281 GMUNYXICXOQZEJ-MOBKVPTQSA-N 490.968 5.893 30 40 JKEB CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103525493 ZUKRGBLIYWIIKX-UHFFFAOYSA-N 482.271 8.111 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253498777 VATQYYFSJMNJAL-YHNZLWFKSA-N 482.749 7.775 30 40 JKEB biogenic C=CCOc1c(Br)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408554240 CAKCTIFLNXOLMG-IBGZPJMESA-N 454.773 5.455 30 40 JKEB N#Cc1ccccc1CO/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 408590177 GOMWYTCYDNILIZ-RPPGKUMJSA-N 456.285 5.903 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc(Br)c1O 408749707 SAHDCWXEPZQENH-MKMNVTDBSA-N 474.163 5.362 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 408847246 UKWDHONMXVDUFA-SANMLTNESA-N 499.538 5.545 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S/C1=N\c1cc(C)ccc1C 408905986 GUUPCAGJTOBECR-CQQKDQNOSA-N 464.675 7.228 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccccc1OCc1ccc(F)cc1 408967385 VKCCLOWGUXFLAR-UDWIEESQSA-N 473.356 6.603 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(-c3cccc(Cl)c3C)o2)C(=O)N1c1ccccc1 408974821 FCVTZYIUVZAROJ-DWOPZNCISA-N 499.035 8.334 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OCC 409032560 JXBUYHUHRJULCM-KPKJPENVSA-N 486.824 5.805 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(OCC(=O)O)cc3)c2C(=O)NCc2ccco2)C1 409092927 WXSZGPPBWKLYHD-UEAGUAMBSA-N 494.613 5.636 30 40 JKEB CCOc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(Cl)c1OCc1ccccc1C#N 409112367 GBQATSYJTRGIGE-CFRMEGHHSA-N 486.999 6.733 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409138726 HDJKEQLWYWRZCI-UDWIEESQSA-N 487.961 5.167 30 40 JKEB CCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)c2ccccc21 409161265 LUBDYAXLFCUPIU-XAYXJRQQSA-N 463.990 6.020 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccccc1Cl 409202029 NSPCZVKMSVZJNU-MZJWZYIUSA-N 472.810 7.448 30 40 JKEB Cc1ccccc1/N=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1 409202667 SNYZSKXRXCTVTD-YDZHTSKRSA-N 464.768 5.929 30 40 JKEB C=CCOc1c(CC=C)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409282718 HRHGHGQPOOYPLY-UHFFFAOYSA-N 491.547 5.994 30 40 JKEB C#CCn1c(C)c(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c2ccccc21 409317455 QSBUCSWEKPPLSZ-UHFFFAOYSA-N 475.390 5.280 30 40 JKEB CCCCCCCCNC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 409337305 ZDYGZZRKDNHENG-UHFFFAOYSA-N 452.602 7.446 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 409402764 GBCHBNOMZXSAMP-HZVDNRATSA-N 475.759 5.367 30 40 JKEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)cc1 1081801648 GLYGFTUZKMKLQM-HLQTZPMBSA-N 477.472 5.079 30 40 JKEB CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)cc1 3066516 HEUNBNBTTNSFJC-LGJNPRDNSA-N 494.345 6.919 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccccc3C(F)(F)F)c(C#N)c2-c2ccc(OC)cc2)cc1 3233216 QSPRYNZOPVARLD-KPGMTVGESA-N 476.454 7.272 30 40 JKEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccco3)CC2=O)N1 6077264 QKXVGKOVOJTCIG-GYCJOSAFSA-N 459.933 5.328 30 40 JKEB Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)cc1 6246544 RBYHMMLLCXPRED-NRFANRHFSA-N 463.606 7.023 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1 6442306 IBGNEAAMYKIJDG-UHFFFAOYSA-N 465.578 6.335 30 40 JKEB C=CCc1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)cc2OC)c(OC)c1 8408004 JFTZQBBYXMOUHN-XIEYBQDHSA-N 498.579 5.696 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 8821070 PKHVMHOQVOCAPZ-VCHYOVAHSA-N 460.298 6.053 30 40 JKEB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1Cl 8901359 GFRXFNMLLZQUTG-ZDUSSCGKSA-N 499.891 7.365 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)SC1=S 9310544 IQNJHIODZVWNAR-RGVLZGJSSA-N 480.438 6.358 30 40 JKEB CC/N=C1\S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1CC 9311483 RUCZDWRXGMMDHO-AWZYQSOKSA-N 458.414 6.309 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@H]2c1cccc([N+](=O)[O-])c1 9763826 CFQVVLBYUZEOEZ-SVBPBHIXSA-N 495.535 6.080 30 40 JKEB N#C/C(=N/Nc1ccc(Br)cc1)c1nc(-c2ccc(Br)cc2)cs1 13648555 GLHMNUDBFZJUBN-HAHDFKILSA-N 462.170 5.675 30 40 JKEB O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21 13653895 TVHDNSCPNTYDDV-YUMHPJSZSA-N 477.472 6.369 30 40 JKEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1cccc(C(F)(F)F)c1 13778854 MAZIWPQEJNCQLD-UHFFFAOYSA-O 455.287 5.353 30 40 JKEB C/C(O)=N/S(=O)(=O)c1ccc(/N=N/c2c(C)nn(C(=O)c3cccnc3)c2-c2ccccc2)cc1 17131089 FBHQMCIKASPAEX-CYYJNZCTSA-N 488.529 5.023 30 40 JKEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]1[C@@H](c1ccc(Br)cc1)C(C#N)C#N 17721826 ZGUIYSFCQMPNJZ-RTWAWAEBSA-N 490.386 5.358 30 40 JKEB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=N\Nc2ccc(C)cc2)cc1 32598168 SHPWTJMSHSQDJM-HTDLHJJCSA-N 469.570 5.846 30 40 JKEB CCOc1ccc(Oc2c(/C=N\NC(=S)Nc3cccc(C)c3C)c(C)nn2-c2ccccc2)cc1 33423807 WWERSQMKAXZXSG-MIXAMLLLSA-N 499.640 6.309 30 40 JKEB CC1(C)[C@@H]2CC=C(/C=N\Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])[C@H]1C2 96398890 XKAUGVZGOJEIFA-GYUMUEJPSA-N 474.970 5.439 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)Sc2ccccc21 100201593 NYGGIVFHXUPCOI-SMTACHQSSA-N 478.042 6.904 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccccc3)N(CCOC)C2=O)cc1Cl 100280145 XOWNWHODTCSLRC-ORONYANGSA-N 463.386 5.809 30 40 JKEB Fc1cc(Br)ccc1Oc1ccccc1/C=N/c1ccc(I)cc1 100411340 XOHKQRUUZRLSDZ-FSJBWODESA-N 496.117 6.736 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)c1ccc(-c2ccccc2)cc1 100457514 YNWPMORPGCYKPS-STBIYBPSSA-N 480.614 7.395 30 40 JKEB C=CCN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@@]1(C)Oc1ccccc12 100749033 VAFWBYSCBKSCKY-OGXMWTIWSA-N 466.581 5.142 30 40 JKEB biogenic Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2CCc2ccccc2)cc1 101409403 XBQIUYGPPYLNIS-BDOZFWBASA-N 472.566 5.305 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 102519541 VZWPQAYMPYAWMB-ZZIWUOEGSA-N 484.577 5.856 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc(O)c3)sc2c1 102699204 AHXYTZCLCSUZJI-NHFXJNLRSA-N 462.552 5.252 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccco3)sc2c1 102704671 WEPMZSRESPLYFI-YDJIHCHBSA-N 464.930 5.731 30 40 JKEB CCCCCCCCCOC[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12 103008732 HHHLULUHBGEEKM-KKGFQHLNSA-N 466.659 5.999 30 40 JKEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 103382888 UQDXMPVFARVFQT-NIZMRDGLSA-N 474.970 5.439 30 40 JKEB C(=N\c1ccc2c(c1)Cc1cc(/N=C/c3ccc4c(c3)OCO4)ccc1-2)\c1ccc2c(c1)OCO2 104124701 XOAZLOFUQMVSOJ-WPOGOJNASA-N 460.489 6.216 30 40 JKEB COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)=C(C)C1=O 105352828 XGCJRRDNIMSYNC-UGSIQZKOSA-N 454.651 7.495 30 40 JKEB COc1cc(/C=N\c2cccc(Cl)c2Cl)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408545062 YVPJQYWTTXYAOC-LQNQUEJISA-N 497.422 6.958 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 408616433 GHRUODUZHJBBDR-UHFFFAOYSA-N 485.005 5.356 30 40 JKEB CCCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)c1 408721268 GAHPRXZOILFSMX-LXFBAYGMSA-N 455.639 6.690 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S1 408738616 MMBGTZFLTJAERL-YVLHZVERSA-N 450.789 5.369 30 40 JKEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)cc1C 408812255 OECPLGRJSZVPPX-LPYMAVHISA-N 498.608 5.189 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)cc1 408818894 PIYQCBYDNUPIHP-BHGWPJFGSA-N 491.287 5.843 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1I 408822337 LRPPZSWFXAHVMR-ATVHPVEESA-N 463.296 5.097 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 408842842 LEMJBPSTBWOSGH-AREMUKBSSA-N 465.549 5.706 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OC(=O)c1cccc(F)c1 408880485 KEJHKLYCBQUOKI-XKZIYDEJSA-N 462.502 5.254 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408904887 PZZMYPMRXSKXCN-YZSQISJMSA-N 497.551 6.107 30 40 JKEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)c2ccccc12 408909525 DKHQYSNNBDTKQX-DRSSFZSDSA-N 472.654 7.587 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2ccc(C)cc2)cc1 408910765 HTVDIOYQIUEXNF-BQDPPGCGSA-N 468.553 7.511 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc1OC 408915637 ZDDTYWBILFDJLH-CHNNLWIBSA-N 482.602 5.206 30 40 JKEB CCOc1ccc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc1OC 408924000 PPBVPXOCSPVEGE-UHFFFAOYSA-N 471.597 5.750 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3cccc(OCc4ccc(F)cc4)c3)C(=O)N2C)cccc1C(=O)O 408930754 BQBVKOFVLDAIET-GWISFZTMSA-N 476.529 5.645 30 40 JKEB CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1OC 408945554 WPYACYNGMXSDFF-YKPORMHFSA-N 458.989 7.324 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c1C 408965129 GJJUTCQBBZEMGY-AYSAYDOFSA-N 485.653 6.440 30 40 JKEB CCOc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccccc1OC 409011232 MYWWZDABKPUMSS-NJZRLIGZSA-N 495.579 6.284 30 40 JKEB CN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1ccc(N(C)C)cc1 409013220 MISFGLCVFCRVKU-XOLKAKTPSA-N 481.419 5.540 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)cc(Cl)c3O)c2C#N)C1 409076702 BVUWHEWDJURYAM-LYORIEDSSA-N 451.817 6.643 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409103042 AAYGRVWYHVEKIP-YDZHTSKRSA-N 492.934 5.893 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409116128 UCNSVTYFMWCNCN-UHFFFAOYSA-N 462.546 6.312 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccccc3[N+](=O)[O-])c(C#N)c2-c2ccc(OC)cc2)cc1 409162155 SBVRMFMUYAZEER-LQKURTRISA-N 453.454 6.161 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)cc1 409168854 UNTZLNFKYQOFPB-ZVHZXABRSA-N 485.565 5.379 30 40 JKEB COc1cccc(/C=N\c2ccccc2I)c1OCc1ccc(C(=O)O)cc1 409186783 HUYPIXQBVGZWGG-CFRMEGHHSA-N 487.293 5.328 30 40 JKEB COc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br 409218442 VGNLSDVDBVWPLW-GUVYHVJLSA-N 476.234 5.309 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C)c2C)c1C 409278837 FIPYEZASBNEQQQ-UHFFFAOYSA-N 477.406 5.628 30 40 JKEB Cc1cc2c(cc1C=Nn1c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c1=O)OCO2 409279047 GHDYXYCFPBEUSI-UHFFFAOYSA-N 457.873 5.382 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC 409280903 LALDHEWIMAIDTF-UHFFFAOYSA-N 463.965 5.391 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)CC 409313732 PKIFTUCGFNNWGC-HNNXBMFYSA-N 490.829 6.215 30 40 JKEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1Cl 409348209 OGEJWCKKBCJYDX-UHFFFAOYSA-N 484.339 5.269 30 40 JKEB COc1cccc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1 1531383129 XPTDHPCFIJYITL-MWLSYYOVSA-N 493.479 5.050 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2C)c(C)s1 650616 KBMGVPQKQXWVMV-RUZDIDTESA-N 486.033 6.128 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 870814 SUGRDHWTBXRQRL-SANMLTNESA-N 461.558 5.114 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 1061824 UQPZJUBPEYHWHL-GTQIFZCBSA-N 470.407 5.084 30 40 JKEB CCOc1ccc(/N=C2/C(=O)N3c4c2cccc4[C@](C)(c2ccc(Cl)cc2)CC3(C)C)cc1 2432916 XRDRIRYFXPFGIK-YIDAQTQHSA-N 458.989 6.694 30 40 JKEB COc1ccc(C(=O)C2=C3Sc4ccccc4N3C[C@H](C(=O)c3ccc(OC)cc3)C2)cc1 3648546 OFKYRZYWYROETB-LJQANCHMSA-N 457.551 5.613 30 40 JKEB C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 5665355 JGNPDWQZTUZFHK-UFBUDVPFSA-N 470.694 7.660 30 40 JKEB biogenic,in-vitro CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccccc3)S2)c1 8426792 ZCWMTWYXNULFNU-HZVWYJMBSA-N 489.597 5.254 30 40 JKEB CN/C(=N/c1ccc(Cl)c(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 8854696 QJAZBPWKQJYDGG-OAHLLOKOSA-N 476.307 5.284 30 40 JKEB O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923586 XXSOIEXPTSSJGQ-DWOOMVRVSA-N 452.337 5.400 30 40 JKEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2F)no1 9110006 FWMUOVOGQIMFJM-FQEVSTJZSA-N 499.336 5.657 30 40 JKEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c(F)c1F 9142444 ODGPQNQFBZTURM-UHFFFAOYSA-N 460.758 5.051 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 9195317 OUJMQGBYKBPKKP-LUOAPIJWSA-N 484.210 7.012 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Br)c2)cc1 9271451 QBWJLQDMBDUGMX-LJQANCHMSA-N 483.387 5.614 30 40 JKEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccc(Cl)cc1 9427242 VCXFQCCNHHNDSZ-NRFANRHFSA-N 466.994 5.550 30 40 JKEB CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 9471594 MDDFIVJAURGONU-JOCHJYFZSA-N 492.023 5.340 30 40 JKEB CCc1cccc(CC)c1-n1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nnc1-c1cccnc1 9634045 PHMXEDMBTZZQOL-HXUWFJFHSA-N 488.642 5.188 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)c2C#N)C1 9684083 FRGWLHGXKRIPLA-GFCCVEGCSA-N 455.634 5.130 30 40 JKEB CCOc1cc(OCc2ccccc2Cl)ccc1/C=C1/CCC/C(=C(/O)C(F)(F)F)C1=O 9763701 MBXOOZQJRJZOEH-JQIXDHTGSA-N 466.883 6.829 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 10076460 SLBHCVQIFSQIDU-HXUWFJFHSA-N 485.451 5.646 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)S/C(=C\c2ccc(OC)c(O)c2)C1=O 13894947 YWYQQAXZGUHWCX-MFOYZWKCSA-N 466.342 5.251 30 40 JKEB C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1 15082749 CJZVMVFIKHGOBF-MRXNPFEDSA-N 453.491 5.300 30 40 JKEB Cc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3cccs3)s2)cc1 16753159 RUSCBRNWHXSLLI-ZMOGYAJESA-N 452.992 6.532 30 40 JKEB C=CCn1c(-c2ccc(/C=C/c3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)nc2ccccc21 16982755 XUANEUGIBQGMFI-VAWYXSNFSA-N 452.561 7.603 30 40 JKEB O=C(COc1ccc(/C=C\C(=O)c2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1Cl 17213598 ZVIFVIRKAXWYIL-MLPAPPSSSA-N 460.744 6.560 30 40 JKEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 18084890 ZFWMAKAEGRNHOO-QHCPKHFHSA-N 495.373 5.093 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2)S/C(=N/c2ccccc2)N1CCc1ccc(Cl)cc1 34857075 BODSRPLOGIAUIM-ROIVJUFGSA-N 453.394 6.840 30 40 JKEB Cc1cccc(C(=O)Oc2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)c1 59193751 NZXXBNKBYYZGNP-UVHMKAGCSA-N 482.392 7.091 30 40 JKEB CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(Cl)c(C(F)(F)F)c1 100262158 OLBBLVRNJSQCFD-OXQFVNEUSA-N 476.307 5.602 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCc1ccccc1F 100320159 CCPLKDYCDWFIPE-QDJMWYJCSA-N 492.528 5.345 30 40 JKEB CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCCC 100924677 DZIOOHNDSXZXFZ-UHFFFAOYSA-N 462.712 5.807 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(OC)cc3)sc2c1 102704737 CUSDKEVISUZJIW-MRJHHRETSA-N 476.579 5.555 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1 102734014 ZOGCXAFHKWPURE-MRJHHRETSA-N 452.894 5.052 30 40 JKEB CCCCCCCCOc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 109175205 DMJMQXLUYFIUPI-UHFFFAOYSA-N 452.591 6.563 30 40 JKEB C[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1c(F)c(F)cc(F)c1F 215724271 NJVANVWZDDLCPU-WCJGGXHISA-N 467.875 6.161 30 40 JKEB C=CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2Cl)c(OCC)c1 216834709 XDUXFBSHLNPNHS-UHFFFAOYSA-N 490.696 5.404 30 40 JKEB CCCCCCCCCCCO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@H]21 248255926 KSAMZURMFGVNQI-ZEEZOPKCSA-N 494.713 6.779 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)S2)c1 408544929 YTENRFWTIDXNFL-FMCGGJTJSA-N 471.538 5.489 30 40 JKEB N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1CC=C[C@@H]21 408765398 PILCKJKQZJVLQX-SLSDLSHTSA-N 457.917 6.525 30 40 JKEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccc(C)cc1 408794964 UGXZVFWGOPFCHT-MHZLTWQESA-N 495.575 5.714 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1Cl 408806424 AUEUZSLUXDHTAL-WQRHYEAKSA-N 478.795 6.076 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C(=O)N1CC 408928718 DWXCMZYYEXOURY-XNMVVWAFSA-N 481.017 6.393 30 40 JKEB C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OCC)c1OCc1ccccc1Cl 408931198 IIOSKVLXJSWBFZ-AJBULDERSA-N 491.031 6.633 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408934452 ATRWXNFRGYYIQZ-YNGPDNCKSA-N 458.605 8.124 30 40 JKEB CN(C)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)o1 409092344 UUKBVOVGWLCMRJ-NEZLHVBRSA-N 484.065 7.214 30 40 JKEB C=CCc1cc(CNc2ccccc2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409112409 GHCHIYGYSZCXMB-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc(C)cc1 409215021 ZDVJXSUPWGIOJG-BOSNEQTGSA-N 452.620 6.062 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409217122 SAJTYLIRFMMZHD-VULFUBBASA-N 478.397 6.527 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(N(CC)CC)cc3)c2C)S/C1=N/c1ccc(F)cc1 409245084 NDNVXSUOOUDQIQ-WHKVSDCVSA-N 490.648 6.703 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S/C1=N/c1ccc(OC)cc1 409248816 RCQNXTLIMSSWDG-PHSRYYMBSA-N 489.553 5.806 30 40 JKEB COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409294830 PJUIMBRGXUEAHQ-UHFFFAOYSA-N 486.528 5.303 30 40 JKEB CCOc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cccc1OC 409306931 QLAMHYLXZMSYFO-UHFFFAOYSA-N 473.916 5.753 30 40 JKEB Cc1c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 409341422 BOPDOZNNDFEWOC-CVKSISIWSA-N 479.630 6.271 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccc(OC)cc1 409350991 WSKMLMPXWWZSHO-UHFFFAOYSA-N 487.423 5.250 30 40 JKEB COc1ccc2c(c1)c(CN1CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC1)cn2C(C)C 585295254 RUIZXUOUCDUZNI-UHFFFAOYSA-N 486.645 6.077 30 40 JKEB O=C(Oc1cc(Cl)ccc1Cl)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 1951636 AUKWDOPHNKVUDK-JVWAILMASA-N 455.341 5.800 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O 2399749 GLHMGFIJPSLUBK-MBUAGSHXSA-N 453.321 6.753 30 40 JKEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccco3)CC2=O)N1 6077298 QKXVGKOVOJTCIG-UPCLLVRISA-N 459.933 5.328 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3C)n2)cc1 6090132 BUJHYJKXSZVJSB-NRFANRHFSA-N 493.632 7.114 30 40 JKEB Cc1nc(SCc2noc(CSc3nc(C)c(C)c(C)c3C#N)n2)c(C#N)c(C)c1C 8780827 UMOOZLDLNSWMFI-UHFFFAOYSA-N 450.593 5.038 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 8821015 AKECRXZOPKXXES-RQZCQDPDSA-N 484.191 7.452 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1 8973955 VHFVMKDGARNHKG-JOCHJYFZSA-N 476.504 5.974 30 40 JKEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Cl)c1 9041665 HUHJCMBYVXEBOK-AYWGPLOBSA-N 496.991 5.248 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 9069382 PMYXEKKQBWBRCK-QHCPKHFHSA-N 488.565 6.194 30 40 JKEB N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)c(-c2ccc(Cl)cc2)n1 9339105 JPQVZNAXVKIIKN-XMMPIXPASA-N 457.921 5.477 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@@]13CCCC[C@@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23 9360471 ORCOQVONIHTFKF-RDLGCHCDSA-N 467.616 7.694 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9463093 VGOWEVQJMDIRDA-GKVSMKOHSA-N 473.956 5.484 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O 9846985 BOUIDUIIESQPKO-MFKUBSTISA-N 474.988 6.242 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(SC)c2)c1 10223483 AZPPGXQYICQXFK-UHFFFAOYSA-N 468.600 5.051 30 40 JKEB Cc1ccsc1-c1c(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)nc2c1CCCC2 13018464 HNMQDPZJBHQRCC-UHFFFAOYSA-N 472.591 5.950 30 40 JKEB COc1ccc([C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567825 GJVTWCRFJZDOST-SFHVURJKSA-N 453.510 5.015 30 40 JKEB N#Cc1c(/N=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)oc(-c2ccccc2)c1-c1ccccc1 14408537 FEXVQJXPPRVESB-FMFFXOCNSA-N 499.526 7.723 30 40 JKEB Fc1cccc(F)c1/C=N/n1c(-c2cc3ccccc3o2)cs/c1=N\CCc1ccccc1 15912167 FXOUVADBFKLLFL-ISLYSBLJSA-N 459.521 6.267 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)cc1 16736886 BQIWBCHBDFXRMA-VWLOTQADSA-N 466.622 5.767 30 40 JKEB COc1ccccc1[C@@H](CC(=O)Nc1sc2c(c1C#N)CCCCC2)c1ccc(OC(C)C)cc1 26503582 RWAGXJQVVCMBBC-DEOSSOPVSA-N 488.653 6.845 30 40 JKEB COc1ccc2c(c1)oc1c(-c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(C#N)c(N)c(C#N)c12 27023143 DEAUWEPRHRLOQS-UHFFFAOYSA-N 495.542 6.748 30 40 JKEB O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccccc2N2CCOCC2)c1O 32114865 UIAQODPLPFOANE-WGOQTCKBSA-N 451.910 5.132 30 40 JKEB O=C(O)c1cc(N/N=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)ccc1Cl 32124591 CTWWMMWZOWWMIX-KSEXSDGBSA-N 462.314 6.197 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(OCC)c1OC 33362728 VIKXBVDLBIOJPM-NDENLUEZSA-N 478.397 6.366 30 40 JKEB CCOc1c(I)cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc1OC 36622894 RWLZFQWDNBGCFG-YVNNLAQVSA-N 464.225 5.163 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(F)cc2)cc1 44859119 MMUWBRPLEGABJP-DEOSSOPVSA-N 474.536 5.331 30 40 JKEB CCCCCCCSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 53306131 VCLYDQBTEUYFPO-UHFFFAOYSA-N 457.709 7.352 30 40 JKEB O=C(Nc1ccc(C(F)(F)F)cc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1 98001198 PTCODNBIONJONJ-UHFFFAOYSA-N 495.288 6.508 30 40 JKEB CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1C=O 100008265 QPAKGKFSBBAHMS-UHFFFAOYSA-N 474.770 10.099 30 40 JKEB biogenic CN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1 100927344 XOJQUTFUHWPHNM-ZKEFIBFISA-N 467.550 5.622 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1cc(Cl)ccc1OC 102149063 NDEBLULEVAWOLQ-CRQQJOEMSA-N 480.442 6.386 30 40 JKEB COc1ccc(-c2csc(C3=C(O)CN(/N=C/c4ccc(Cl)cc4Cl)C3=N)n2)cc1 102733939 XPGRYCOKWWHFJV-HVGHSNPJSA-N 459.358 5.722 30 40 JKEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102878977 AAWQICWMNRBFHK-YFVVEFNMSA-N 497.591 5.463 30 40 JKEB CCCCCCCCCCCCCCCCn1c(/N=C/c2ccccc2O)nc2ccccc21 102969127 SYIMUTKMPCZJES-QCKNELIISA-N 461.694 8.974 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCCC3)cc2)S/C(=N\C2CCCCC2)N1C1CCCCC1 108971322 LUKCOTUYIYWKCT-GNAGIPHVSA-N 451.680 6.615 30 40 JKEB C=CCc1cccc2c1O[C@@](C)(CCC=C(C)C)[C@@H]1C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 257225585 FGWRVBGIPQTKHH-KBHXAPPQSA-N 481.677 7.016 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408720541 UBFKEQIAKCYBIJ-NDEPHWFRSA-N 498.966 7.971 30 40 JKEB Cc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408801308 VBBPDHVDGFNZAR-UHFFFAOYSA-N 477.610 5.808 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3cccc(Cl)c3)S2)cc1 408814594 HJCOJPHPBCTOGP-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB Cc1ccc(/N=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1 408830901 GPSNOBDNZHMFIR-OGLMXYFKSA-N 479.001 6.383 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)c(C)n1-c1ccccc1 408862559 GKZWRYLZANYHBD-CGJGIJELSA-N 469.654 7.277 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3cccc(Cl)c3Cl)C(=O)N2c2ccc(C)cc2)cc1 408908996 BJCAJZUFCWFYCB-ZDGMEELJSA-N 453.394 7.419 30 40 JKEB COc1c(Cl)cc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408909851 HSTPVACFGLYWMH-ZMFRSBBQSA-N 459.398 6.945 30 40 JKEB CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc4ccccc4c3)N(C)C2=O)c1C 408967005 ORBKTNVOSURXOQ-XMQVWRILSA-N 465.622 7.044 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N\c1cccc(C(=O)O)c1 409062596 XJWPQVKLWAAZCA-DXNZBDRBSA-N 476.510 5.055 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 409065469 MACCVADKEOSXFV-RPPGKUMJSA-N 494.267 6.401 30 40 JKEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)S1 409089689 NLYPHECAISMBDI-HMAPJEAMSA-N 492.572 5.177 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCC(=O)Nc1ccccc1 409199881 FLQOZEANCDCIIF-CVKSISIWSA-N 467.363 5.924 30 40 JKEB COc1cc(/C=N/c2ccccc2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409213746 QPGVJACWUWXGSM-WSDLNYQXSA-N 472.251 5.817 30 40 JKEB Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1Cl 409214585 WFSRENLBCFFDJX-WYMPLXKRSA-N 454.762 6.474 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)cc1 409217841 XHTHQXVKOBHNQP-BRJLIKDPSA-N 493.626 7.503 30 40 JKEB Cc1ccc(C)c(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1 409253937 VZRRLVHDDWNPPF-UHFFFAOYSA-N 470.569 5.022 30 40 JKEB CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1O 409276402 QPYZDKNMNZJEJC-UHFFFAOYSA-N 471.557 5.490 30 40 JKEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(CC)cc2)cc1C(C)C 409281524 MRZNJEUUHRHWIU-UHFFFAOYSA-N 453.586 6.339 30 40 JKEB Cc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc2n1C(C)C 409291419 PSJPHVPUPRYGJG-UHFFFAOYSA-N 488.513 6.809 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)c([N+](=O)[O-])cc1OC 409355075 IUQFPYSDTFXSQB-OKCVXOCRSA-N 481.508 6.778 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(Cl)c2C)o1 1531296634 NVOBWIJDJPGQGM-ZKJHFGPLSA-N 498.808 6.777 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1OCc1ccccc1Cl 1531384589 IMVYTWSBWYSFJR-UXHLAJHPSA-N 465.940 6.178 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc12 1531385191 QXCOHTCOOPQTHZ-OKCVXOCRSA-N 486.491 5.193 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 717492 JUISVYCQDRDJNL-QVKFZJNVSA-N 461.505 5.692 30 40 JKEB COc1cc(Br)c(O)c(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c1 1007058 TTYXAINYDCNIHC-IRNZGAOUSA-N 453.745 5.051 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1 2030132 BPRNZZMGEUDJAZ-UHFFFAOYSA-N 466.562 6.131 30 40 JKEB COc1cc(Br)c(O)cc1C1=C2C(=O)CC(C)(C)C[C@H]2c2c(ccc3ccccc23)N1 2072351 JWQRGXNAFPTVGB-KRWDZBQOSA-N 478.386 6.626 30 40 JKEB CCOc1ccc(C2=C(/C=N/CCc3c[nH]c4ccccc34)[C@H](c3ccccc3)c3ccccc3O2)cc1 2295468 RQQDUZXTKLMGQJ-BZNSLHSRSA-N 498.626 7.816 30 40 JKEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2scc(-c3ccco3)c2c1=O 2679404 NNEYIHUNAYARFX-UHFFFAOYSA-N 494.623 5.057 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nn(-c4ccc(Cl)cc4)c(=S)s3)c2C#N)C1 3334292 HSYPNYNIYYRLLF-LLVKDONJSA-N 493.104 6.105 30 40 JKEB CCOc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC 4082240 VSYGMRDALMBHGZ-XMMPIXPASA-N 499.449 6.695 30 40 JKEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1ccc(F)cc1 8384607 DEOKWHXNDJTPLQ-DJUDNFEDSA-N 452.338 5.279 30 40 JKEB CN(C)N1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)S/C1=N\c1ccccc1 8450481 FCUHQHYFYRFSKN-DSTPSKMHSA-N 482.609 5.801 30 40 JKEB N#Cc1c(SCc2c(Cl)cccc2Cl)nc(-c2ccc(Cl)cc2)c2c1CCCC2 8781829 XJJYUDKGRGYRGR-UHFFFAOYSA-N 459.829 7.752 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 8821063 KQGISFQWWOPDJF-WOJGMQOQSA-N 459.405 5.765 30 40 JKEB CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 9043710 NTASYDQNQVDXNV-MSUPTPDXSA-N 459.852 5.088 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1cccc(Br)c1)OCO4 9129071 IWYMAYHPYXQRHB-LJQANCHMSA-N 478.386 5.817 30 40 JKEB COc1ccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2)cc1 9235406 MPDREJANVMTVMH-HNNXBMFYSA-N 481.647 5.295 30 40 JKEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cc1OC 9349318 TYCCYOPETICPFF-XMMPIXPASA-N 489.568 5.544 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C2=O)c2cc(OC)ccc21 9423863 KNMJJLHIMFPCNK-MZJWZYIUSA-N 497.547 5.717 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9424749 IPGXLGFHDOMNER-LJQANCHMSA-N 452.557 5.169 30 40 JKEB N#Cc1cc(Br)c(OC(=O)COc2ccc3ccccc3c2)c(Br)c1 9446117 MBNOPSKIBDVREB-UHFFFAOYSA-N 461.109 5.221 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C(=O)N1CC 12285337 LRTNTTUXUAVSHJ-QFGKFHJGSA-N 492.382 5.182 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(N(C)C)cc2)OCO4)cc1OC 12349931 POEYYSJSIXTKSW-SONOPUAISA-N 498.579 5.457 30 40 JKEB COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3F)/C(=N/c3ccc(F)cc3)S2)cc1 13687584 DDZWCWVEMCGXLL-PCKLGSBKSA-N 495.551 5.176 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)[C@@H]2c1ccccc1 14605394 CWFIHRDWIKEEHZ-GDLZYMKVSA-N 465.597 5.619 30 40 JKEB O=C(/C(=C(\S)Nc1ccc(SC(F)F)cc1)[n+]1cccc(CO)c1)c1ccc(Cl)s1 15911621 MDUSXQARXGNTKD-UHFFFAOYSA-O 486.010 5.547 30 40 JKEB O=c1[nH]c2ccccc2nc1[C@@H](S/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 16477583 DTBPMZJOWNUBGG-SANMLTNESA-N 462.578 6.546 30 40 JKEB N#Cc1ccc(-c2ccc(Cl)cc2Cl)nc1SCCCn1c(=O)[nH]c2ccccc21 16525039 PLOSDVYOJUKBPF-UHFFFAOYSA-N 455.370 5.752 30 40 JKEB CCOC(=O)C/C(C)=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 16682220 IUNQNINARWWYLT-ZTKZIYFRSA-N 450.542 6.219 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 20150191 SPXCCNDTORQFMP-JOCHJYFZSA-N 452.938 5.006 30 40 JKEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 27061671 TYVIDFLHLGAGLP-NRFANRHFSA-N 485.945 5.210 30 40 JKEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(N3CCC(c4ccccc4)=N3)cc2)NC(=O)N1 27515760 FKPCPHGEFYSSJF-RUZDIDTESA-N 470.960 5.465 30 40 JKEB O=C(C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 27642006 WTXNXKSXNJECHH-PNCYSNTBSA-N 492.988 5.461 30 40 JKEB CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN(Cc3ccccc3)Cc3ccccc3)CC[C@@H]21 34377867 FICLHMZQURYKDA-GOVYPMRZSA-N 465.637 6.790 30 40 JKEB biogenic Fc1c(C#Cc2cccs2)c(F)c(C#Cc2cccs2)c(F)c1C#Cc1cccs1 91252533 NXXRQRMWMGWLTR-UHFFFAOYSA-N 450.531 6.488 30 40 JKEB FC(F)(F)c1cccc(N2CCN(c3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n3)CC2)c1 95691590 UVQGTISEWZNWNH-UHFFFAOYSA-N 494.361 6.013 30 40 JKEB Cc1cc(N/C=C/C(=O)[C@@H](C)Oc2ccc(-c3ccccc3)c(F)c2)ccc1Br 100096476 JKZAJIHPNYOMMY-GZKZCVOOSA-N 454.339 6.526 30 40 JKEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 101313636 DMNHJTGVEJNYRR-KXDYMIPJSA-N 481.548 5.197 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102543605 ZYUXSEXGXZXIEI-QOJBNDRUSA-N 475.482 5.041 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1C 102709278 IUJRLLOCMTVYEI-ZHHPLPSFSA-N 488.540 5.687 30 40 JKEB CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)S/C1=N\c1ccccc1 223511635 MVULTCJVSIMOSB-DUPRQXJUSA-N 473.686 7.419 30 40 JKEB O=C1/C(=C/c2ccccc2I)SC(=Nc2ccccc2)N1Cc1ccccc1 408551181 MAIZNTFKKUACOY-XOLKAKTPSA-N 496.373 6.095 30 40 JKEB Cc1cc(/C=N\c2ccccc2Br)c(C)n1-c1ccc(I)cc1 408770967 BJNDOBJSWJQAHP-UUYOSTAYSA-N 479.159 6.212 30 40 JKEB Cc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(C)c1OCc1ccc(Br)cc1 408852008 PHMRLAPFOKWOSX-NDZAJKAJSA-N 485.425 7.817 30 40 JKEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OC(=O)c1cccc2ccccc12 408892212 XVRSSHAKCVDROT-ONUIUJJFSA-N 494.572 6.268 30 40 JKEB COCCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N\c1ccccc1 408938920 SQVOJCWQRMCNFP-HNEFAFEWSA-N 462.527 5.285 30 40 JKEB Cc1cc(C)cc(N=C2S/C(=C\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)C(=O)N2C)c1 408966742 NETPWZFZBBONMJ-ZHWKOZAQSA-N 471.670 7.242 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409000738 ZZCBJXBDKUSVOO-KQWNVCNZSA-N 475.541 5.948 30 40 JKEB Cc1cc2c(cc1/C=N/c1sc3c(c1C(=O)Nc1ccccc1C)CCCCCC3)OCO2 409020156 ZPBNHTZJNIICQI-RWPZCVJISA-N 460.599 6.756 30 40 JKEB O=C1CCCC2=C1C(c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1=C(CCCC1=O)O2 409081953 RCETXGDDQIOMHZ-UHFFFAOYSA-N 499.441 6.534 30 40 JKEB CCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OCC)c2)S/C1=N/c1ccc(Cl)cc1 409088761 YBURXIQTPBRQNP-FKHPOCDDSA-N 451.375 6.112 30 40 JKEB CCn1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409093355 ZAMGMBPICHZFBS-IZKGUHRSSA-N 487.669 7.147 30 40 JKEB C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC 409104943 GVUHNCBZBMONOY-BHGWPJFGSA-N 488.260 5.786 30 40 JKEB C#CCOc1c(I)cc(CNc2ccc(C)c(Cl)c2)cc1OCC 409110013 PJRDBPNPXQHISL-UHFFFAOYSA-N 455.723 5.276 30 40 JKEB C=CCc1cc(CNc2ccccc2C)cc(OC)c1OCc1ccc(Br)cc1 409122392 XTQUXSQVJRJFJL-UHFFFAOYSA-N 452.392 6.686 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1C 409199259 AWDVJZIGMDBAHT-IPBVOBEMSA-N 483.273 8.080 30 40 JKEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409215996 HDOWKTGIBYNZQS-CVKSISIWSA-N 457.979 6.182 30 40 JKEB CCOc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409216202 IRGUDTIJQAGKBI-XODNFHPESA-N 491.802 7.122 30 40 JKEB CCOc1ccc2ccccc2c1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409281169 LSQLWHXULRUSLM-UHFFFAOYSA-N 487.481 6.516 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(Cl)c1 409314012 QCYAXQOEQZEORZ-OAHLLOKOSA-N 490.829 6.215 30 40 JKEB N#CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409402822 JNKWBBHHZZNXAZ-UHFFFAOYSA-N 493.748 5.264 30 40 JKEB CCCCCCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575330327 HGYGZUSJRCAGEP-NXVVXOECSA-N 492.457 9.737 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)CC 1531224825 ANTFWFLRGXUVQW-CAUYNWHBSA-N 472.383 5.180 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(C)cn2)c1C 1531255128 ZVCZNEOIYFUCIY-MZJWZYIUSA-N 478.394 5.105 30 40 JKEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)C 1531281953 BCUBLFURKVSMSP-JFLMPSFJSA-N 498.421 5.518 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2)o1 1531304461 CBIQAZNNCKAVLS-PVLQNKMRSA-N 450.336 5.815 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 797892 LJQRCDBWUAAJTR-OAQYLSRUSA-N 466.320 5.995 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccc1OCc1ccc(Cl)cc1Cl 936897 UKRQBNFWHIARCM-JOCHJYFZSA-N 469.372 5.822 30 40 JKEB CCOC(=O)c1c(NC2=CC(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)sc2c1CCCC2 1079985 HOTIJCFGISSPOB-NFBKMPQASA-N 497.613 5.044 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2F)cc1 1413500 NSNGEGAJUYTXHS-VWLOTQADSA-N 470.500 5.137 30 40 JKEB O=C1C(=C(C(=O)c2ccccc2)C(=O)c2ccccc2)OC(c2ccccc2)=C1C(=O)c1ccccc1 1663169 PADQDXIIGINEFI-UHFFFAOYSA-N 484.507 5.900 30 40 JKEB CCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2 2048960 SKSURAFWXHVIOB-PMERELPUSA-N 476.661 8.415 30 40 JKEB biogenic CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)c2C#N)C1 2754371 JONBRLMVIGJEDN-AWEZNQCLSA-N 468.516 6.650 30 40 JKEB Cc1cccc(NC2=C(C(=O)c3cccs3)[C@H](c3ccccc3)N(c3ccccc3)C2=O)c1 3623512 TYLSUDACDAAWKO-SANMLTNESA-N 450.563 6.394 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(OC)cc3)sc2c1 8744150 POIKRWZSGFGAGL-HSZRJFAPSA-N 470.550 5.650 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 8983840 NQZLLVLZZNARJB-VWLOTQADSA-N 482.605 6.819 30 40 JKEB COc1cccc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1 9019042 GJZPHOVOTOVOIR-YUDQIZAISA-N 478.592 6.314 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccccc2Cl)cc1 9358907 KJGAVTXLTACVSS-WHLCRQNOSA-N 472.972 6.269 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)cc2)c1 9435235 NOKWFMNAJSWPBV-MHZLTWQESA-N 495.531 5.651 30 40 JKEB C(#CCN1CCC(Cc2ccccc2)CC1)COCCOC(c1ccccc1)c1ccccc1 9461479 XCDWZWRBUUPVGX-UHFFFAOYSA-N 453.626 5.767 30 40 JKEB COc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2)ccc1OCc1ccccc1 9762844 ILDZABSSMZQOLJ-QFEZKATASA-N 450.951 5.357 30 40 JKEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)NCCc1ccccc1 9846359 HTFPCHFZPZIMEI-SBGXGKRISA-N 478.017 5.221 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 12193650 QUEWHXFEFAPEIN-NOZRDPDXSA-N 495.804 6.910 30 40 JKEB C/C(=C\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccc2ccccc2c1 12362124 SFRLGPXRPBIXCS-JLVIMGNISA-N 494.414 5.580 30 40 JKEB C=CCn1c(SCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)nnc1-c1ccoc1C 12790715 ZAGWAMBRLGQOFN-UHFFFAOYSA-N 492.645 5.715 30 40 JKEB C=CCSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 12793647 JEQSAJPAPMHQRS-UHFFFAOYSA-N 477.586 5.534 30 40 JKEB Cc1csc(SCc2ccccc2C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 13100593 GUQJNDVOQNOVLJ-UHFFFAOYSA-N 483.640 5.351 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2Cl)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 13653865 SYYVGZFEIJMEAE-UKWGHVSLSA-N 481.740 6.031 30 40 JKEB CCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=N/Nc1c(F)c(F)c(F)c(F)c1F 17106719 CLGVMPBHQNATGJ-CRZIEWSASA-N 465.293 8.141 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(O)cc3)N(c3ccc(O)cc3)C2=O)Sc2ccc(OC)cc21 34891018 JGKWTWIUROZQFG-SLJQUXCSSA-N 491.594 5.675 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(Cl)cc3)c2c1 35164178 LYZIXLDZUXGKGD-HSZRJFAPSA-N 492.984 5.712 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3cccc(F)c3)c2c1 35164298 GHPKKPWXJBOFJA-HHHXNRCGSA-N 484.527 5.066 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)cc2)cc1 59247964 KPDFVAOMJBBDRQ-MUFRIFMGSA-N 484.508 6.042 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 59514587 JVHDISFLVACAJO-RGVLZGJSSA-N 496.888 5.840 30 40 JKEB CCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(C#N)cc2)cc1 97962830 VZMIJWIHPQKPCI-XAHDOWKMSA-N 474.737 10.647 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(C)cc3C)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100200859 VOOOEBPNIIOTOX-GZCDXWOBSA-N 471.651 7.181 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)N2CC)cc1 100261051 CIUZOJQTONIXEF-PTGCCOHDSA-N 488.657 6.183 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)c1ccc(-c2ccccc2)cc1 100399361 BNHMPBZOZCVNMR-OCSSWDANSA-N 499.060 8.342 30 40 JKEB C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 100741362 IDKGHWGKWDZODC-WXSDTVQDSA-N 451.695 8.929 30 40 JKEB biogenic C=CCS[C@@]1(Br)NC(c2ccc(OC)cc2)=C[C@H](c2ccccc2Cl)N1 101320918 CPTFBXUFESZYKD-UXHICEINSA-N 451.817 5.549 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 102706025 ASDWWGLVEBJABA-HOGKFDNTSA-N 476.504 5.763 30 40 JKEB Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\O 104298104 MMLFXOGJGBIQEQ-XUMQTHPPSA-N 498.535 5.066 30 40 JKEB COc1cc(/C=C2/CC[C@@H](C)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC 104317994 NISOQKGHYYAZDL-HXKZFVHVSA-N 468.546 5.204 30 40 JKEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)s1 137787002 FXBXAHODOVJYGC-FXNYWCHVSA-N 450.372 6.085 30 40 JKEB CC1(C)OB(c2ccnc3c2cnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C 199964710 KGFFQIJSWJUKBR-UHFFFAOYSA-N 487.412 5.571 30 40 JKEB C#CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(F)cc2Cl)c(OC)c1 226336757 UBQUTNPOUQOFRU-QPJJXVBHSA-N 453.691 5.019 30 40 JKEB N#Cc1ccccc1CO/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 408597398 YUZKRUKIVCGZIR-MUFRIFMGSA-N 471.354 6.604 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(O)c(Br)c2)sc2c1CCCC2 408853074 PMOQUWJEJXASIQ-CFRMEGHHSA-N 455.377 6.098 30 40 JKEB COc1cc(C)c(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1C(C)C 408864876 AAUIODYKXHSNPJ-KVTKZFNTSA-N 462.659 7.310 30 40 JKEB C=CCOc1c(I)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC 408905459 YSQODIUALPWHMF-LDADJPATSA-N 488.325 5.061 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1OCC 408909800 IGLBTISLLXYXBB-JUMVDPBBSA-N 468.575 5.040 30 40 JKEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccccc1OCc1ccc(Br)cc1 408980311 QLZFOIJCACMBMM-UHFFFAOYSA-N 456.343 6.211 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)o3)S2)c1 408991995 PRPYCUUBISZIBV-WQRHYEAKSA-N 494.579 6.149 30 40 JKEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OCC)c1OCCC 409087342 SZIPUVSKGRAJLS-ZEQPAHIUSA-N 498.648 7.411 30 40 JKEB C=CCOc1c(I)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OCC 409121999 YAWAJJHTUTZYKD-ATVHPVEESA-N 475.326 5.162 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409201537 MCFPRCPCPHOMDX-LQKURTRISA-N 450.966 6.378 30 40 JKEB CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409280209 KMOGMMYLFLBZDM-UHFFFAOYSA-N 473.916 5.753 30 40 JKEB CC(=O)Oc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409285653 WNWXWJVHVFNUJP-UHFFFAOYSA-N 492.373 5.417 30 40 JKEB C#CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409287858 ABPNILCGFLINSD-UHFFFAOYSA-N 454.357 5.645 30 40 JKEB CC(=O)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409291294 AORHOJPBNUHDPT-UHFFFAOYSA-N 458.345 5.559 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cc2cc(Br)ccc2o1 409345044 LEDKTBIIORRMBN-UHFFFAOYSA-N 497.418 5.987 30 40 JKEB COc1ccc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc1[N+](=O)[O-] 409360036 OHALCXQNNGSAME-MUFRIFMGSA-N 451.482 6.770 30 40 JKEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 1531209925 MZECIGHRIOJVLB-DICXZTSXSA-N 498.421 5.475 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccc(C)cc2)o1 1531227088 OAGPZWIOZARGFS-HEOQCTJZSA-N 496.430 6.607 30 40 JKEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OC 1307830 XYSSUKZCCIFHMN-UHFFFAOYSA-N 473.476 5.387 30 40 JKEB COc1ccc(OC)c([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 1456282 ZYGXZSCGUCWKMF-CRICUBBOSA-N 481.614 5.326 30 40 JKEB CCCCCCCCCCn1c(NCc2cc(Br)ccc2O)nc2ccccc21 1832037 ULBKXHNNTVZGIC-UHFFFAOYSA-N 458.444 7.257 30 40 JKEB COc1ccc2ccccc2c1/C=N/c1cc(-c2ccc(Br)cc2)nn1-c1ccccc1 2186847 GQCNUWBGBYEHDD-RDRPBHBLSA-N 482.381 7.214 30 40 JKEB COc1ccc(C(=O)C2=C3Sc4ccccc4N3C[C@@H](C(=O)c3ccc(OC)cc3)C2)cc1 3648543 OFKYRZYWYROETB-IBGZPJMESA-N 457.551 5.613 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21 4106258 CRBCHQFZZUJFBN-JOCBWQILSA-N 485.968 6.797 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1O 4150564 BXVJDXJUADDBTM-RPPGKUMJSA-N 481.346 6.435 30 40 JKEB CN(C)c1ccc(C(=NNc2nc(-c3ccc(Cl)cc3)cs2)c2ccc(N(C)C)cc2)cc1 8385937 UWACMMUNWRDYIV-UHFFFAOYSA-N 476.049 6.460 30 40 JKEB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)cc1 8441302 SYNZIXBEHPSWRC-UHFFFAOYSA-N 479.605 6.725 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O 8575593 SZYCLKWTGIERQA-STZFKDTASA-N 491.521 5.197 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1 8973689 WEIJMRNTKMTQSZ-HSZRJFAPSA-N 470.550 5.786 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1 9069951 JRYHSRJWEYFGSE-GOSISDBHSA-N 481.486 5.188 30 40 JKEB CCC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O 9359029 WZMLRHOGDCCBTN-USZBFOJCSA-N 474.424 5.400 30 40 JKEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9374716 ABLKEWYAUGVGFC-PIIWDFAUSA-N 495.575 5.396 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@H]12 12657575 OLOFWUNVOSMYMV-LTGXLJKXSA-N 499.695 5.949 30 40 JKEB biogenic C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C)cc2)nc1C 16742254 IVRMJJZNIMPQPZ-HXUWFJFHSA-N 490.512 5.098 30 40 JKEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1c(COc2ccc(Cl)cc2)n(C)c2ccccc21 17466867 LUUGVTDWHHOKCM-QNIAMRLHSA-N 470.033 5.702 30 40 JKEB COc1ccc(-c2nc(/N=C/c3cc(OC)c(OC)c(OC)c3)sc2-c2ccc(OC)cc2)cc1 19894548 BQZMKALRVQOFCL-LQKURTRISA-N 490.581 6.271 30 40 JKEB Cn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2ccccc21 28182492 UQLSOTOXMRSIOL-VROXFSQNSA-N 450.321 6.680 30 40 JKEB CC(C)(C)c1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 31829201 JOXYVNJPFCOZBP-DICXZTSXSA-N 479.005 7.052 30 40 JKEB COc1ccc(/N=C2/C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1OC 83315168 TVEOZSWVEAPHKV-SJCQXOIGSA-N 469.585 5.083 30 40 JKEB O=C(O)c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F 97949880 SDFQBQNTMZDSJQ-UHFFFAOYSA-N 462.108 6.479 30 40 JKEB CCCCCCCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccccc1 98045677 ZDSXJBCIYVJLKP-HSZRJFAPSA-N 495.645 5.165 30 40 JKEB CCCCCCCOc1ccc(C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1 98048003 JKBPRPKNQUEBEI-AREMUKBSSA-N 493.669 6.019 30 40 JKEB CCCCCCCCC/C=C/C[C@@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O 100944218 UYZJIPGWTKKZDN-XDQZKXAQSA-N 451.607 7.595 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc5ccccc5c4)c3C)C(=O)N=C2S1 101147342 BYAQZLVVNKPBEM-FMSSAWJPSA-N 497.668 7.227 30 40 JKEB COCCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(OC)cc1 101633179 PEAXAMUCQHTBCX-IFSURCIMSA-N 497.620 5.949 30 40 JKEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OC(C)C 102377678 AYQQQYDKRHBXBN-UUALVTFQSA-N 498.623 6.097 30 40 JKEB O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 104115043 BCIWBMITIVDPMM-WOOAAIBNSA-N 469.722 5.124 30 40 JKEB COc1ccccc1CN1C(=O)/C(=C/c2ccc(F)cc2F)S/C1=N\c1cccc2ccccc12 105789314 YTBXPYSZQDQZDD-SXICQMHTSA-N 486.543 6.931 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c1 138777347 URJPORLLSISDJJ-UHFFFAOYSA-N 470.585 6.481 30 40 JKEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1 226333965 ORTJSUKMXCJQIH-XBXARRHUSA-N 487.120 5.367 30 40 JKEB CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 253617113 HPWYYZWSCXJYCP-PNJMKJAYSA-N 476.657 6.314 30 40 JKEB C=CCc1cc(/C=N/OCc2ccccc2C#N)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 408596349 RQVGSJSOLIKRPO-WCMJOSRZSA-N 495.406 7.122 30 40 JKEB C=CCOc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 408627450 MPGVNXRWUHWSJV-UHFFFAOYSA-N 491.396 5.392 30 40 JKEB Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H]4CCCC[C@@H]4C)C3=O)c2C)c1C 408850071 FFQPSSGKEWIQOQ-CJZVWXKOSA-N 497.708 7.894 30 40 JKEB Cc1c(/C=C2\SC(=Nc3ccccc3F)NC2=O)c2ccccc2n1Cc1ccc(F)cc1 408859854 UFIHAEKCPMDTHZ-OYKKKHCWSA-N 459.521 6.168 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccc(C)cc1 408904618 MGJJWSCGFIYSLQ-OVVQPSECSA-N 466.581 6.507 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)S/C1=N\c1c(C)cccc1C 408914662 WYFVVABDYFYHMD-VEDQWSTJSA-N 459.615 6.343 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)N1CC 408931066 GRLCQIWJZNLSPO-LVKIEVKJSA-N 479.827 5.994 30 40 JKEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)c(Br)cc1OCc1ccccc1 408978800 KHQSABBPUUCPOI-UHFFFAOYSA-N 486.369 6.220 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)cc1OC 409013231 MOCDAZLVQMUOGT-ZGNGNRKCSA-N 481.799 5.744 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3cccc4ccccc34)sc3c2CCCCCC3)c1 409014095 MBJAJOCROZWQKW-ZCTHSVRISA-N 466.650 8.180 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)nc1 409069792 WRKOQTNKTGMMGZ-VYVUJPJFSA-N 463.290 6.856 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1Cl 409071378 QYLLNANKBHXXAV-VPUKRXIYSA-N 484.305 6.831 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc4c(c3)OCCO4)c2C(=O)Nc2ccccc2)C1 409084931 YLYSGBYIMJDDPD-KIOJSIHTSA-N 474.626 6.673 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409098733 OZRFTUNNFFVQNA-UDWIEESQSA-N 499.386 5.521 30 40 JKEB O=[N+]([O-])c1cc(-c2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)c(Cl)cc1Cl 409108867 WREOWPSXPKMKKP-KTZMUZOWSA-N 489.193 6.535 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc(Br)cc1 409199395 CDCIGYBPFHAWSU-UVHMKAGCSA-N 493.228 7.793 30 40 JKEB Cc1ccc(Cl)cc1/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 409208678 DTJRUUXJMNDPKX-YPXUMCKCSA-N 473.614 8.592 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409208949 DMAGIPSVUKWCTE-XODNFHPESA-N 478.854 7.517 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409222910 YEIQZYXNXPIFFM-WPWMEQJKSA-N 496.607 6.103 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409231210 ISZOYYAOIMAPEL-ZGXHQARYSA-N 465.402 6.379 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 409363436 WDGPFLDYTHUNCV-AVRDEDQJSA-N 464.635 5.292 30 40 JKEB CCOC(=O)Cn1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c2ccccc21 409375295 IOBGOVFBXJPOHD-CCVNUDIWSA-N 453.454 5.940 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(COc4ccccc4)n3)c2C#N)C1 409385226 KBNDKKGSJFSTGW-HNNXBMFYSA-N 481.647 5.199 30 40 JKEB CC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC(=O)c2ccc(Br)cc2)n1 708883 ZVDODZSYJNCDDQ-UHFFFAOYSA-N 455.377 6.248 30 40 JKEB C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(=O)c1ccc(Cl)cc1 1452067 YLLUGRGPIWYAFE-UHFFFAOYSA-N 464.978 5.528 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(Cl)c1 2418647 HRKRBDXUEPHHTI-UHFFFAOYSA-N 490.007 6.224 30 40 JKEB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 2445633 OPMIPWMONVYCNC-XODNFHPESA-N 475.339 5.608 30 40 JKEB Cc1cccc(OP(=O)(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)Oc2cccc(C)c2)c1 3117434 MMISNBWMCBCVTR-YDZHTSKRSA-N 469.390 5.130 30 40 JKEB Oc1ccc(/N=C/c2ccc(-c3cccc(Br)c3)o2)cc1-c1nc2ccccc2s1 3211260 IBWPOHOEHSDDDR-VULFUBBASA-N 475.367 7.442 30 40 JKEB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)N(CCC#N)c1ccccc1 3445350 UIIFGYDWZBIVNO-GOSISDBHSA-N 489.000 5.467 30 40 JKEB C/C(CCc1oc2ccccc2c1-c1ccc(C)cc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4293262 KATMHHFLXITYFK-YZSQISJMSA-N 458.474 6.645 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6162449 QMYLKSAZQQFVNV-AREMUKBSSA-N 474.601 5.727 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1 8444420 MLLHNAXTYKLNBH-XJFCNFDWSA-N 464.609 7.168 30 40 JKEB Brc1ccc(/C=N/Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)cc1 8934395 YPXBNKIVVXNJMA-ZVHZXABRSA-N 450.361 6.811 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 8973906 UVBIAGYAVCEFCZ-QHCPKHFHSA-N 454.551 6.004 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9008575 NLGBGUMHFMLOIQ-DEOSSOPVSA-N 484.577 6.095 30 40 JKEB Clc1cccc(Cl)c1CN/N=C/c1c(OCc2cccc3ccccc23)ccc2ccccc12 9197676 JLTBLHOMFUVXLW-VTNSRFBWSA-N 485.414 8.003 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccccc4Cl)c3C)C1=O)cn2C 9422503 UDBWIGOAXJMIGF-WYMPLXKRSA-N 473.912 5.984 30 40 JKEB C[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)[nH]1)C(=O)N(CCC#N)c1ccccc1 9819166 JIOQRSFOGLCNQR-CQSZACIVSA-N 466.613 5.141 30 40 JKEB C=CCn1c(SCC(=O)N(Cc2ccccc2)c2cccc(C)c2)nnc1-c1cccnc1 9885044 AKAMHILWUGLMPM-UHFFFAOYSA-N 455.587 5.160 30 40 JKEB Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@H](c1ccccn1)C1=C(CCCC1=O)N2 13524200 JXTKFDWBEWNDMY-NRFANRHFSA-N 458.871 5.812 30 40 JKEB Cc1ccc(COc2cccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)cc1 14408397 VHRYBTOSADFXHQ-ITHFGJKNSA-N 498.582 5.800 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C)c(C)c1 16185229 SJANDHKNONKCDM-JXAXBCJLSA-N 458.052 6.731 30 40 JKEB C=C[C@H]1C[N+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 16227766 XVQMMBCGLUVWHV-BIVFYHMRSA-N 494.453 5.651 30 40 JKEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1[N+](=O)[O-] 17877303 LYXWWVMGVFTFRM-JXDROGBKSA-N 460.515 5.068 30 40 JKEB C=CCn1c(-c2sc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)nc2C)n[nH]c1=S 25515409 XYWDZFSODFZSAU-UHFFFAOYSA-N 493.643 5.520 30 40 JKEB C=CCn1c(-c2ccc3c(c2)OCCO3)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 26441962 UUMPJVILBRAYSH-DQSJHHFOSA-N 485.613 5.391 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(O)c3CN(CC(C)C)CC(C)C)C2=O)c2cc(OC)ccc21 28182816 OAIYMNINIDQUMT-PPDIBHTLSA-N 476.617 6.106 30 40 JKEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 33930645 YHGSSGIDSMPANO-ZRUQVRLOSA-N 489.612 5.716 30 40 JKEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1Br 58826608 WXAUHBJUBWVIAU-ROTLSHHCSA-N 473.392 5.672 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1OC(=O)c1ccccc1 59193740 HIXYSDAEAYQYSF-UVHMKAGCSA-N 498.391 6.791 30 40 JKEB O=C(O)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl 95670505 YSPJDMQUTGFRFK-YUPRTTJUSA-N 479.884 5.522 30 40 JKEB CC(=O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100068919 FGWAKQKTCXBUER-RQOWECAXSA-N 456.120 5.803 30 40 JKEB CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)C[C@H](c2ccccc2)CC1=O 100140338 KJVWLEVGBGEXJL-IBGZPJMESA-N 498.545 6.277 30 40 JKEB N#C[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 100917479 SPEDLJRDDMSZJH-GFCCVEGCSA-N 465.275 6.221 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)cc1 101016100 ITJDABDOSJZTNE-PGMHBOJBSA-N 469.632 5.367 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)cc4)[C@H]3c3cccs3)sc2c1 102714653 BHQRIFQUIKTHRC-JBCNATCCSA-N 476.579 5.555 30 40 JKEB Cc1ccc(/N=C2\S[C@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(C)c(C)c2)cc1C 102960599 LDAHZGQJQFAWOI-YSFCIFQBSA-N 483.559 7.286 30 40 JKEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(Cl)s1 103442356 HSKZWZJGICDHKG-OQKWZONESA-N 479.730 5.049 30 40 JKEB CCSc1nc2ccc(/N=C/c3ccc(NS(=O)(=O)c4ccccc4)cc3O)cc2s1 104213525 OSGZJZDYUJJJIG-OEAKJJBVSA-N 469.613 5.665 30 40 JKEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N\NS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 118924646 LWKASFZCKOJSCS-LMPPDWGNSA-N 498.689 5.524 30 40 JKEB C=CCOC(=O)c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 226339793 NNRYMRCRQMBGCT-UHFFFAOYSA-N 450.543 6.331 30 40 JKEB N#Cc1cn(C(=O)/C=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)c2ccccc12 226362370 WHDZEJFZQWHARK-JXMROGBWSA-N 462.259 5.797 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(Br)cc1 408702904 VDEIKCJTWKPBNY-PZVJUEDKSA-N 484.390 5.242 30 40 JKEB Cc1ccc(/N=N/c2ccc(O)c(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2)cc1C 408725258 DSEPUJOWJMVYKE-GADOICFASA-N 485.596 5.256 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 408728568 OWPMCPKOOIKPKM-NKINPXGGSA-N 478.379 5.528 30 40 JKEB C=CCc1cc(/C=C2\S[C](Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(OCC)c1O 408803744 SYMAFLJXJOFDSV-XTEFVFEUSA-N 477.650 6.573 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)cc1OC 408819969 SFAVXXFWCQMXRD-YVLHZVERSA-N 477.767 5.015 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1 408886333 GHBRDBHYKQZXQI-NDENLUEZSA-N 455.366 6.464 30 40 JKEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCc1ccc(Cl)cc1Cl 408891093 LITGPGDYBDCJHR-BHGWPJFGSA-N 491.287 5.843 30 40 JKEB CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OCC)c2)C2=C1CCCC2=O 408920125 HJXPBFCDJNMKOF-UHFFFAOYSA-N 474.395 5.377 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3cccc(OCc4ccccc4F)c3)C(=O)N2C)cccc1C(=O)O 408937923 RDYUNRBFDMRXFI-GWISFZTMSA-N 476.529 5.645 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4cccc([N+](=O)[O-])c4)ccc4ccccc34)S2)cc1 408962542 SXLAKUDETNAQMG-WGOQTCKBSA-N 495.560 6.527 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccccc1OCc1ccccc1 408966839 QTZJOISJNJQTHJ-DEDYPNTBSA-N 455.366 6.464 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(Br)cc3)C(=O)N2c2ccc(C)c(C)c2)cc1C 408978659 NJTMBKDTXAAEFN-AHHHDHMGSA-N 491.454 7.491 30 40 JKEB O=C(COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl)Nc1ccccc1 409070436 XKVLIDDJDRWYFZ-KKMKTNMSSA-N 492.841 5.731 30 40 JKEB C=CCc1cc(CNc2ccccc2CC)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409117361 LLWGVJLRKYMUPC-UHFFFAOYSA-N 486.033 6.409 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1I 409148537 QKSKUIXJNMBRHA-LDADJPATSA-N 483.371 5.473 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409168518 LWWASWBMGBYPMT-VXLYETTFSA-N 455.322 6.362 30 40 JKEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O 409175433 RJRWCGWZDFIEGT-JVWAILMASA-N 476.557 6.527 30 40 JKEB Cc1ccc(C)c(/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)c1 409216656 NITHKOSZNXZOQB-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCc1ccc(F)cc1 409232942 TVMWJLVUTKGARC-VOEQRCGISA-N 494.563 6.566 30 40 JKEB CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)S/C1=N/c1ccc(F)cc1 409246576 IXHNLWXKEDFRPY-YPDZQNOQSA-N 487.575 6.900 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2cc(C)ccc2C)C2=C1CCCC2=O 409265142 NYLVFFHKRMCGID-UHFFFAOYSA-N 498.623 5.754 30 40 JKEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1N1CCCC1 409279023 GEQIQJVTHAXMQT-UHFFFAOYSA-N 476.502 5.873 30 40 JKEB Cc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc(N2CCCC2)c1C 409284541 LRKUZOOGKNLYJW-UHFFFAOYSA-N 490.529 6.182 30 40 JKEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1Cc1ccccc1 409301956 CIDPORGCBZGGQQ-UHFFFAOYSA-N 477.406 5.631 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(OC)c1 409319492 HAUIVHLZZSNVLQ-JKSUJKDBSA-N 486.410 5.741 30 40 JKEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409359305 IOROZIPEWPLHOM-UHFFFAOYSA-N 470.639 5.693 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1Cl)Nc1ccccc1F 409382998 QGGRWPOAMGVTHZ-OCSSWDANSA-N 473.935 6.991 30 40 JKEB O=C(COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)Nc1cccc(F)c1 409405329 TZHLGXRRQLBQCD-UHFFFAOYSA-N 492.510 5.102 30 40 JKEB F/C(=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 575330488 QFLRDNQLJIWNSS-HNQUOIGGSA-N 496.107 7.166 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2ccc(C#N)cc2)o1 1531150722 DGFBZDRUXARPAV-VYYCAZPPSA-N 475.346 5.470 30 40 JKEB COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2C1=O 2154548 UETBDBXPEFLFGW-TUVYINGVSA-N 488.492 5.113 30 40 JKEB biogenic C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2258181 DHJRWYCQKHFPJV-UHFFFAOYSA-N 485.653 5.812 30 40 JKEB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc12 2265641 SPTKPSYDQWBVRR-NNSKLCRTSA-N 497.002 5.453 30 40 JKEB C=CCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2ccccc2c1=O 2640923 LGRCWLGKRPGQDB-VWLOTQADSA-N 451.551 5.780 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccc(F)cc3)c2C#N)cc1 6245876 MXWLWDXBDAJGQU-UHFFFAOYSA-N 483.568 6.474 30 40 JKEB C=CCn1c(Sc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])nnc1C1CCCCC1 8670842 RCBFFUDLWKSACE-UHFFFAOYSA-N 499.618 5.372 30 40 JKEB aggregator C[C@@H]1CCc2c(sc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3Cl)c2C#N)C1 8677214 ZAISXQJNQZTCJU-CYBMUJFWSA-N 495.033 5.258 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8738660 CXVYXLXJYNNLTJ-XMMPIXPASA-N 472.541 5.628 30 40 JKEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nc(-c4ccccc4)cc(C(F)(F)F)n3)o2)c1 8769642 XCPDYSUWFNRHSG-LGJNPRDNSA-N 453.380 5.777 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c2ccccc21 8993621 MJLLLDWOGWTXIG-ZVHZXABRSA-N 499.519 5.522 30 40 JKEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccc(C(C)C)cc2)no1 8996574 RQGVTPOLPTYQPW-RUZDIDTESA-N 452.510 6.043 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccccc1Br 9057294 HUMAEJMMUDITJZ-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc2ccccc2c1 9296303 YSIOOEXQLIEUBN-RDRPBHBLSA-N 480.593 6.247 30 40 JKEB CCn1cc(/C=C2/Oc3cc(OC(=O)c4cccc(OC)c4)ccc3C2=O)c2cc(OC)ccc21 9422377 OYVLQWYQKLLQTE-LGJNPRDNSA-N 469.493 5.514 30 40 JKEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2c(C)cccc2CC)c1 9983366 JCSMJRJKPDNBRE-UHFFFAOYSA-N 499.032 5.853 30 40 JKEB Cc1ccc(C(=NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(C)cc2)cc1 12276008 DZFJIKZLXODLNX-UHFFFAOYSA-N 451.613 8.133 30 40 JKEB CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCCc1ccc(OC)cc1 13798998 PMJQLVFWKMDOGM-QHCPKHFHSA-N 473.621 5.011 30 40 JKEB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 13871248 INEGWYDZZRRKAE-HNNXBMFYSA-N 481.647 5.060 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)oc(-c2ccccc2)c1-c1ccccc1 14408503 SXUWCSSYFSONQX-VTNSRFBWSA-N 483.354 8.803 30 40 JKEB Cc1c(Cl)c(C)c(/C=N/c2ccc(NC(=O)c3cccs3)cc2)c(O)c1Br 16249249 IHZANNRGIRCSIM-AUEPDCJTSA-N 463.784 6.489 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 18196883 SJJCXBQIDKFTRN-AOMKIAJQSA-N 484.537 5.094 30 40 JKEB COc1ccccc1CN/N=C/c1c(C)n(Cc2ccc(Br)cc2)c2ccccc12 20763555 YVHBHMUKZYSTMV-LQKURTRISA-N 462.391 5.893 30 40 JKEB COc1cccc(C(=O)N(C)[C@]2(c3ccccc3Cl)CCC/C(=C\c3cccs3)C2=O)c1 21539622 CSGCPGKKWRWPSZ-QHLVILHISA-N 466.002 6.214 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)c(C)c1 24080928 BEWKCICXBUKRES-RUZDIDTESA-N 464.606 5.012 30 40 JKEB O=C(Nc1sc(N/N=C/c2cccc(O)c2)nc1-c1ccc(Cl)cc1)c1cccs1 27022339 UNJFJEPBMJNPFG-FSJBWODESA-N 454.964 5.929 30 40 JKEB CN1/C(=C2/S/C(=N\c3ccc(-c4ccccc4)cc3)N(c3ccccc3)C2=O)Sc2ccccc21 33691781 MOMHRJWQURJFIH-GROPNIIDSA-N 491.641 7.532 30 40 JKEB CC(C)(CO)c1ccc(C#CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 35644147 ZJJBZCFQCBNUEJ-UHFFFAOYSA-N 467.653 5.969 30 40 JKEB in-vitro O=[N+]([O-])c1ccc(-c2sc(/N=C/c3ccc(Br)cc3)nc2-c2ccc(Cl)cc2)cc1 59463723 GFFYAMQKINICBT-DHRITJCHSA-N 498.789 7.552 30 40 JKEB Cc1nc2sc3c(c2c(=O)n1/N=C1\C=C(c2ccccc2)[C@@](O)(c2ccccc2)C1)CCCC3 60297621 RNFPZMAVALFGSY-PYRNPVBESA-N 467.594 5.224 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc(Br)ccc1OCc1ccccc1F 83313237 ANLDXBVBUQSMRW-BKUYFWCQSA-N 483.362 6.059 30 40 JKEB C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1OC 96221839 LYUIAMVMYYRAIT-NRFANRHFSA-N 484.504 5.570 30 40 JKEB biogenic CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4cc(C)ccc4OC)c3C)C(=O)N=C2S1 97964968 OPKRGFRDWRRVNT-NZAISQPBSA-N 491.661 6.391 30 40 JKEB CCCCCCCNCc1cc(OCC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br 98046118 DQELNKLADXKPQK-UHFFFAOYSA-N 491.470 6.234 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(/C=N\c4ccccc4)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1 100038039 LGVWGRGISXMAHR-FEMNKEPXSA-N 454.529 5.640 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 102482365 FGGZMCUKCANYFO-SBXHHDGASA-N 499.051 5.410 30 40 JKEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCOC)cc1 102532220 PZBDAHOUJKFEJT-DFXXOVSGSA-N 499.607 5.595 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 102704711 YQRANNYYIWRRDJ-HOGKFDNTSA-N 474.969 6.138 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccccc2)cc1 102889747 KNUAAKBPLFWAKV-NXLSWJSLSA-N 484.577 5.884 30 40 JKEB CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1cc(Cl)c(Cl)c(Cl)c1 104320817 WCOCHKWEONQUEY-HSZRJFAPSA-N 464.949 8.703 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1O 106717354 OFUBJLXSXGRGDP-ZDLGFXPLSA-N 450.343 5.673 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@](O)(CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1 119176234 MKVNYXUNIOWZTN-OJVXAZDDSA-N 488.709 5.711 30 40 JKEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@H]4C)S2)cc1 260572694 XXDFFRVHXPVDLO-MGKUZBKYSA-N 477.674 6.786 30 40 JKEB O=C(O)COc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 408528339 DSFFMYPXQNOARQ-ZHUSSGSBSA-N 464.930 5.612 30 40 JKEB COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)cc3C)SC2=Nc2ccccc2)cc1 408548306 FZLPGYFXYUCDQZ-IXQMQDOZSA-N 474.582 5.825 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1 408729937 LHJLYKPXIOVLRS-QPVYCHHJSA-N 464.930 6.088 30 40 JKEB CCOc1cc(/C=N/N=c2nc(O)c3ccccc3n2-c2ccccc2)ccc1OCc1ccccc1 408733106 WEXPXIVYUMGODU-AJBULDERSA-N 490.563 5.644 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(C(=O)O)c4C)c3C)S2)cc1 408764344 REDZBTYMMDOJLY-UCQKPKSFSA-N 459.571 5.555 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc1OC 408863984 SECDKVQGEHSHFW-QJJJGASVSA-N 450.604 6.277 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S1 408878091 WITRAUYOTDNPAN-JAIQZWGSSA-N 469.906 5.717 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)cc1OCC 408906989 FRKQCPXKDKBOSD-NYWCVASISA-N 482.602 5.268 30 40 JKEB C=CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408935549 HSVJRRHXPBFDIK-XQPPUJSCSA-N 464.609 7.536 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1 409087872 IIDSZYLLYWTVGS-XLNRJJMWSA-N 459.343 5.848 30 40 JKEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2Cl)cc1 409098279 PGAIIZONGRTFOT-OXUBWTJQSA-N 485.249 6.340 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409107853 RLTNGXXFFSPQDP-CAUNFOBBSA-N 499.560 5.130 30 40 JKEB CCCCCCCCCCCCS[C@@](C)(CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 409224263 KNTNNORRSMVTPG-MHZLTWQESA-N 495.194 8.683 30 40 JKEB Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2Cl)c1 409261687 AHQTZUUXTZYZPB-UHFFFAOYSA-N 490.987 5.367 30 40 JKEB N#CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409292263 SRLHWGXPBTUKIN-UHFFFAOYSA-N 489.318 5.901 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)o1 409298041 VODNNQBEZLUJEM-UHFFFAOYSA-N 489.487 5.959 30 40 JKEB Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O)cc1 409298104 NJEUSMNRDLTVPR-UHFFFAOYSA-N 493.405 5.452 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409348878 QQYWCZXFSJBMBZ-LJQANCHMSA-N 477.634 5.118 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 409363445 WDGPFLDYTHUNCV-XMSQKQJNSA-N 464.635 5.292 30 40 JKEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)c(C)c1 409385392 KNZUGTHWHPCNAE-LGJNPRDNSA-N 450.560 5.578 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1OCc1ccc(F)cc1 409404985 RWNPIXLELBWOLX-UHFFFAOYSA-N 483.930 6.317 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@H](C)CC 1531337107 LAASGIMRXFOTGX-FIKYGGOLSA-N 487.354 5.079 30 40 JKEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1OC 1438600 XVAWPWPFYDYWLJ-WXTAPIANSA-N 491.584 5.026 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 2055395 VQKXXLNUNPXICX-NRFANRHFSA-N 461.986 5.392 30 40 JKEB biogenic,in-vitro C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 2432835 QRBBYHNOXSGAKP-JOCHJYFZSA-N 458.539 5.489 30 40 JKEB N#Cc1c(NC(=O)CCCCCCCC(=O)Nc2sc3c(c2C#N)CCC3)sc2c1CCC2 6073489 RSSGAGYPNAIESK-UHFFFAOYSA-N 480.659 5.838 30 40 JKEB CN(C)c1cc(Cl)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] 6077178 DKNGSSIZMDFYCI-AREMUKBSSA-N 475.976 6.777 30 40 JKEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)N2C)cc1 8438914 CSOQHJDFKDKUQQ-USPLRNBBSA-N 488.613 5.181 30 40 JKEB C=CCCCCCCCCC(=O)Nc1cc(C)c(C)cc1NC(=O)CCCCCCCCC=C 8452176 KSGLDQPHNIYULY-UHFFFAOYSA-N 468.726 8.794 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2scc(-c3ccco3)c2c1=O 8668817 DQBZZUBCFMAGBW-HNNXBMFYSA-N 451.573 5.048 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9186690 STILBMUOTJXQEX-NRFANRHFSA-N 498.988 5.604 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 9235160 DWKGFQGXOKUNHS-NRFANRHFSA-N 462.477 5.666 30 40 JKEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(C(=O)C1CCCCC1)c1ccccc1N2 9264271 RLLYGTCQBYBSNQ-MNNSJKJDSA-N 466.581 6.761 30 40 JKEB COc1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2)cc1OCc1ccccc1 9762947 ZVFOCQHJJLUZRF-QFEZKATASA-N 450.951 5.357 30 40 JKEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(/N=N/c2ccccc2)cc1 12275669 LKLLKRJWYFNUDC-JAWDDBLISA-N 465.542 6.416 30 40 JKEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)n1 13017162 CGMZDWFBWLUXIO-HSZRJFAPSA-N 477.545 5.853 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14126858 KJLXXIDXIJWTDG-UHFFFAOYSA-N 472.998 5.053 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)o1 14134495 QHIXVCZETJHXLN-BIZUNTBRSA-N 472.500 7.282 30 40 JKEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@H](c1ccc(N(C)C)cc1)c1c(ccc3ccccc13)N2 14945109 HPHGDQIOWYDFOA-BVAGGSTKSA-N 454.570 5.506 30 40 JKEB CCOC(=O)c1c(/N=C\Nc2sc3c(c2C(=O)OCC)CCCC3)sc2c1CCCC2 15009327 BYAJGGOOJBLSPA-UHFFFAOYSA-N 460.621 5.693 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCc1ccccc1F 16689282 HTRAZZYAKGBRQD-UHFFFAOYSA-N 477.499 5.597 30 40 JKEB O=S(=O)(c1ccc(/N=C\c2ccccc2O)cc1)c1ccc(/N=C/c2ccccc2O)cc1 17148927 GDUFOHWZCAUCQK-HJVIKEODSA-N 456.523 5.432 30 40 JKEB COc1ccc(/C=N\c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1OC 18094131 GKLZSMHQDILWPY-WGARJPEWSA-N 479.945 6.807 30 40 JKEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3cc(Cl)ccc3C)S2(=O)=O)c1 20132797 KZYWZHDBFOEDJE-OEAKJJBVSA-N 452.963 5.443 30 40 JKEB COC(=O)c1ccc(COc2ccc(/C=N/N=C(/C(=O)c3ccccc3)c3ccccc3)cc2)cc1 25391000 HRAVIHIVXNLPIL-HXVZTMQTSA-N 476.532 5.758 30 40 JKEB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)O[C@H](c3ccccc3)[C@@]23CC/C(=C\c2ccccc2)C3=O)cc1 33670554 RKBDOAXHCTZDTQ-RHPXNRHMSA-N 494.631 6.862 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 35164445 IVGJYDRRQPPRDB-VWLOTQADSA-N 493.604 5.465 30 40 JKEB O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cc3ccccc3)ccc2O)c(Cl)c1 38162565 SICMQZFKYHRPGT-OCSSWDANSA-N 466.924 6.188 30 40 JKEB CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F 59102827 FTXAVIVRXYAPQW-HHHXNRCGSA-N 495.635 7.334 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)o2)cc1 59137838 GZSKNCUGGMVGNZ-BOPFTXTBSA-N 461.395 6.938 30 40 JKEB COc1ccc(-c2nc(/N=C/c3cccc(Br)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 59463750 PAAPDBPGWZYSPP-AFUMVMLFSA-N 494.370 6.907 30 40 JKEB Clc1ccc(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1 59483360 HVLVYXVZLHYPGG-RDRPBHBLSA-N 471.050 8.582 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(-c2ccc([C@H](C)CC)cc2)c2nc3ccccc3nc12 97952678 AFYADUMJNOVIKH-LJQANCHMSA-N 458.606 6.797 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4cccc(F)c4)c3C)C(=O)N=C2S1 97964962 BOCZMPVTYUBFSR-VKPUNFQASA-N 465.598 6.213 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2)cc1 102536801 WZSXKMCLCCLHKM-MRJHHRETSA-N 460.942 5.884 30 40 JKEB CCCCCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1 102568213 CJXLMPXBCDFFQR-UHFFFAOYSA-N 452.408 6.626 30 40 JKEB O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1 102658065 YDZIMWJTRCHKDC-MKCFTUBBSA-N 457.455 6.257 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102797671 ZMFQQJVMAYGDJY-NPJIAGGLSA-N 470.569 5.400 30 40 JKEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 102861963 OYHKVWLUUCCOJV-IUKMQXEJSA-N 498.604 6.363 30 40 JKEB Oc1ccc(/C=N/n2c(-c3cccc(Br)c3)cs/c2=N/c2ccccc2Cl)cc1 102931185 ROQCFNMALLBRLX-AXOOWDBZSA-N 484.806 6.453 30 40 JKEB C[C@@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)/C=C/c1ccccc1 105336858 DRACRFARLBOXGF-APYBVQQDSA-N 458.513 6.014 30 40 JKEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 107902969 RGZFREJEEMJRJV-YFMCERPHSA-N 459.549 5.374 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nnc1-c1ccc(Cl)cc1Cl 108844497 VQDDEKIHRHKARR-ZNMIVQPWSA-N 453.439 5.423 30 40 JKEB COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1cccc(C)c1 113834793 PYRDMQCJMRHUFH-OEAKJJBVSA-N 464.974 6.128 30 40 JKEB CCN1c2cc(C)c(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2[C@@H](C)CC1(C)C 223579159 CXLFRDWNAOMBGK-RANIVTSPSA-N 488.484 7.306 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 255897354 KLJFTUNIPQRKKH-WUMCXCFLSA-N 484.677 6.362 30 40 JKEB biogenic,in-vitro C=C(C)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CO[C@H]1c1c(C)n(CC(=O)OC)c2ccccc12 257232514 GLEBOVMFWWWEQE-BKMJKUGQSA-N 496.648 5.794 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1Cl 408543177 PWFVAYOYJMWJPP-LTGZKZEYSA-N 477.457 7.624 30 40 JKEB C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 408617233 FLMVFPTYYFPVNA-UHFFFAOYSA-N 456.951 5.266 30 40 JKEB CCn1c(N/N=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)nc2ccccc21 408692884 XOPXLYUYLYMFIG-VULFUBBASA-N 483.797 6.497 30 40 JKEB O=S(=O)(NCc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)o1)c1ccc(Cl)cc1 408784240 ADDLBTGBKJWAQW-JVWAILMASA-N 480.973 5.741 30 40 JKEB COc1cc(Br)cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1O 408849918 AYILQGNDIMQPDY-GATIEOLUSA-N 489.391 5.377 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1cc(C)ccc1C 408906873 DTWQKJFWFZDZHX-CIFGJUBISA-N 471.409 7.494 30 40 JKEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1OC 408917010 KSKSDBPETIGNPJ-WTTGCPTKSA-N 492.553 5.034 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3cccc(C)c3)cc2Br)C1=O 408917115 MXZLMNXHDVNBCK-CIAFOILYSA-N 486.387 5.405 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 408983202 GDKDHCYZLJFOGD-RLWVUDJFSA-N 483.355 5.669 30 40 JKEB Cc1ccc(N2C(=O)C(=Cc3ccc(OCC#N)cc3)C(=O)N(c3ccc(C)c(C)c3)C2=S)cc1C 408992270 SRNUYXPUJCJKRE-UHFFFAOYSA-N 495.604 5.571 30 40 JKEB Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(C(=O)O)cc1 409092904 WRMYWYJQMJYINB-SNDUKXJISA-N 459.615 6.627 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1 409099402 SAVSVVVPPKYNNO-WKULSOCRSA-N 465.431 6.792 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4Cl)cc3)c2C)C1=O 409103583 DLAKIZIJLKRHKT-BUVRLJJBSA-N 479.001 6.549 30 40 JKEB CCOC(=O)c1ccc(/N=C\c2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)cc1 409122331 XWVJJPUAALOGGB-MYYYXRDXSA-N 463.515 5.632 30 40 JKEB C=CCN1C(=O)S/C(=C\c2cn(Cc3ccc(Br)cc3)c3c(CC)cccc23)C1=O 409126209 DXRIEEPOKBHJLQ-BKUYFWCQSA-N 481.415 6.237 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409202286 QRPDJJKSDNNQAT-STBIYBPSSA-N 488.927 7.379 30 40 JKEB CCN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)S/C1=N/c1ccc(F)cc1 409243880 VUBQHVWDLPFKAF-BQZYKSRUSA-N 498.583 6.043 30 40 JKEB CC[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409297008 VJFHGAUZCXPOIO-FQEVSTJZSA-N 487.559 7.022 30 40 JKEB N#CCOc1ccccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409297900 XYOZCJVSURXSKT-UHFFFAOYSA-N 499.324 5.357 30 40 JKEB Cc1ccc(COc2cc(N(C)C)ccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409301038 CDPGDSPIYRBSGY-UHFFFAOYSA-N 494.639 6.280 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCc1ccccn1 409310546 AUJQPVDAPFTPEJ-NDENLUEZSA-N 454.345 5.761 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccc(Cl)cc1 409333057 BNDSJIYSRUODJI-YEWWOHFJSA-N 456.976 5.802 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccc(C)cc1 409341606 DXEGSJSUWXAUSF-UHFFFAOYSA-N 471.424 5.550 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1 409370421 QNIMUCKWPOHZNH-MZJWZYIUSA-N 454.885 5.424 30 40 JKEB COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F 1889175161 CCKNOAYOJLVIGT-KGQOCOMXSA-N 474.588 6.263 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 702980 HOEXVFWGECCMIG-RUZDIDTESA-N 469.541 5.421 30 40 JKEB COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O 1077149 PUFAQFAATXWXFI-ZAMGYDSWSA-N 452.963 6.095 30 40 JKEB COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 1437501 VOAGNIKZDUYOID-XDBZFTIUSA-N 486.568 5.701 30 40 JKEB COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 3210724 YTTXUQICLIVISB-LJAQVGFWSA-N 494.547 7.326 30 40 JKEB C=CCOc1ccc(Br)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 3640903 XGRVYYHBZFYACB-MHZLTWQESA-N 488.425 7.477 30 40 JKEB CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4043528 CFYVZQVTBQZJLF-RUZDIDTESA-N 450.623 5.623 30 40 JKEB CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2C#N)cc1 6089874 YLBNYMLWEDKJLX-UHFFFAOYSA-N 495.604 6.425 30 40 JKEB COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCc3ccc(C)cc3)n2)cc1 8441160 UTMAZIJUROXXEY-UHFFFAOYSA-N 452.579 6.905 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCc2ccccc2C1 8451245 JGOMIFVQTPSIRQ-UHFFFAOYSA-N 453.489 5.316 30 40 JKEB C=C(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 8762249 SLJTWDNVZKIDAU-CTNDUBLPSA-N 454.695 7.298 30 40 JKEB biogenic O=C1C[C@@H](c2c(F)cccc2Cl)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 8781720 REORVZHIQLLKGH-ODCWNRFASA-N 453.344 7.112 30 40 JKEB C[S@](=O)[C@H]1CCCC[C@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 9129354 KXSNCHSJSCYGPI-ASDMVPRYSA-N 468.669 5.493 30 40 JKEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1 9129407 YICUHVZBAHMHPA-UHFFFAOYSA-N 459.962 5.249 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 9275618 ITIDYRQJEGGJPD-DEOSSOPVSA-N 486.568 6.650 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(OC)cc4)c3C)C2=O)c2cc(OC)ccc21 9422025 FBBNYTSTQSRLSV-MZJWZYIUSA-N 469.537 6.182 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(OC)c1OCCOc1ccccc1Cl 9424907 DZVTYJFHCURGPK-CVKSISIWSA-N 483.977 5.871 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)S2)cc1C 9907465 SJBBYHDEURTNGW-UCQKPKSFSA-N 493.426 6.537 30 40 JKEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1ccccc1OCc1ccccc1Cl 12032266 LLGNSWHJOIWBRZ-BKUYFWCQSA-N 455.366 6.464 30 40 JKEB COc1ccccc1-n1cc(-c2ccc(Cl)cc2Cl)nc1SCc1ccc(C#N)cc1 12600104 ONHMRIVQDCMZHL-UHFFFAOYSA-N 466.393 7.019 30 40 JKEB C=CCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccccc1OC 13117994 RRNQDSGTSZSVBN-UHFFFAOYSA-N 472.408 5.657 30 40 JKEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 13549775 YISQZIUZKFBRJV-NDEPHWFRSA-N 498.623 5.412 30 40 JKEB Cc1ncc(COC(=O)c2ccccc2)c(/C=N/OC(=O)c2ccccc2)c1OC(=O)c1ccccc1 19898874 PXCIFLMRKUKLLO-FDAWAROLSA-N 494.503 5.157 30 40 JKEB CC(C)CN(Cc1c(O)ccc2c1O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O)CC(C)C 20649692 HCEREIKMJIYRNY-NTFVMDSBSA-N 455.598 6.789 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164964 ACGYEVGZOZIDJU-HHHXNRCGSA-N 496.563 5.315 30 40 JKEB C[C@H](c1ccc(C#N)cc1)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1 35921352 GTOMRUVXHAYDFH-DWXRJYCRSA-N 461.396 6.361 30 40 JKEB in-man CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 35973795 BNQFGZIJEPHMLQ-YNSGVOSJSA-N 460.530 5.298 30 40 JKEB O=C1CN(Cc2ccccc2)[C@H](c2cccc(Cl)c2Cl)N1/N=C/c1cccc(Cl)c1Cl 58883890 YAQASGXANLBSOE-QWMPUUBNSA-N 493.221 6.677 30 40 JKEB CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@@H](C(C)(C)C)C2 59720513 CCKMPERFZFNIMC-ZXAKHJNPSA-N 495.088 7.954 30 40 JKEB CCCCCCCN1C(=O)N(c2ccccc2C)[C@H](N(O)C(=O)Nc2ccccc2C)C1(C)C 97949465 DEEKXAGPYHXNPA-XMMPIXPASA-N 466.626 6.544 30 40 JKEB CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)C[C@H](c2ccccc2)CC1=O 100147579 STJCDRJZTXNJHQ-VWLOTQADSA-N 492.619 6.177 30 40 JKEB COc1cccc(/C=N/c2ccc3nc(S[C@@H](C)C(=O)Nc4nccs4)sc3c2)c1O 100370693 DRGKSVKVFIXQMF-LITAXMHPSA-N 470.601 5.337 30 40 JKEB O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 100391184 MQFPRRFWTKUOQO-TXLBOVLDSA-N 497.447 8.190 30 40 JKEB Oc1ccccc1/C=N/c1ccc2nc(S[C@H](c3ccccc3)c3ccc(Cl)cc3)sc2c1 100457410 IWRCBLVYUGKJIS-MKFKGKHESA-N 487.049 8.288 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc(F)c(Cl)c4)o3)C(=O)N=C2S1 100656445 IAIQNDKHDZWCCY-HKCFQPBRSA-N 472.973 6.719 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)S/C1=N/c1ccc(C(=O)O)cc1 100939519 NVYGIOODLNHXIS-ZQQCWGMFSA-N 462.502 5.337 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccccc1 102534410 KZYHYOSBHWSIIJ-CZNAVJSXSA-N 471.553 5.032 30 40 JKEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccccc2)/C1=C(\O)c1ccco1 102865888 DLWGMUGENFUQFV-WOOAAIBNSA-N 475.551 5.050 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(C)o2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102878866 AVSKRZCLTXMKQY-HFEWCJDKSA-N 474.538 5.449 30 40 JKEB C[C@]12C/C(=C/Sc3ccc(Cl)cc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118934472 YCERGMPVQGEHRU-PUQJWTDLSA-N 459.095 7.289 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 123261839 JBNKMIVUWXRCOY-ADASDMQOSA-N 484.765 8.119 30 40 JKEB Cc1cccc(CN(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226019363 YVGDYHKIQMRJLY-UHFFFAOYSA-N 494.016 5.033 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Oc4ccc(OC)cc4)cc3)c3ccccc32)c1 408541344 FZUDVWMHCJSFAN-BIZUNTBRSA-N 490.559 7.028 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408545381 YKIOJTIPRWIVHC-NDZAJKAJSA-N 456.586 6.268 30 40 JKEB COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)c3ccccc23)c1C#N 408599710 JMORAMQEGRONLI-UHFFFAOYSA-N 456.365 5.055 30 40 JKEB O=S(=O)(Oc1ccccc1/C=N/c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1 408737157 LUUGWAZOWCFFAM-XHLNEMQHSA-N 479.561 6.058 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)cc1 408741413 LWUKPEIBSNOPAN-NDENLUEZSA-N 469.906 5.799 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)S2)cc1 408755952 NZOGSPPIFFWZEG-HAHDFKILSA-N 458.539 5.418 30 40 JKEB Cc1ccc(/N=C\c2cc(Br)c(I)o2)c(Br)c1 408854232 AKGZSJCTJKYPTO-SOFYXZRVSA-N 468.914 5.468 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OCC 408922995 OQHVDBRKNWCPMQ-UHFFFAOYSA-N 470.009 6.127 30 40 JKEB CN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 408930404 WOWLSMJIZZFFRL-YUBLGUFESA-N 463.534 5.156 30 40 JKEB Cc1c(/N=C2\S/C(=C\c3c[nH]c4ccc(Br)cc34)C(=O)N2C)cccc1C(=O)O 408933682 JYPIOVMKVGXVSB-RHBJDRDRSA-N 470.348 5.171 30 40 JKEB Fc1ccccc1COc1ccccc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 408942959 RGUVJYQSXJPRGA-WKLXQTPASA-N 474.579 7.982 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409035438 SSFZLYXMPNCQAC-UHFFFAOYSA-N 468.550 5.015 30 40 JKEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc1 409077921 BIJSQPZFZORAOO-WYYDPCKZSA-N 474.626 6.185 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)sc2c1CCCC2 409080756 OCVQHKJNGPWUFE-LQKURTRISA-N 492.601 5.799 30 40 JKEB N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CCOc4ccccc4)C3=O)c3ccccc32)cc1 409130579 ICCLVFDZHFRUGQ-QQXSKIMKSA-N 479.561 5.677 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OC 409176374 LWYPNYHZPYQFCY-JAIQZWGSSA-N 486.977 5.069 30 40 JKEB Brc1ccc(COc2ccc(/C=N\c3ccc4ccccc4c3)cc2)c(Br)c1 409187393 PYGIDPVVGHXLSF-DICXZTSXSA-N 495.214 7.694 30 40 JKEB C=CCOc1c(Br)cc(CNc2ccc(Cl)c(Cl)c2)cc1Br 409201730 PHOPUTUDTYHNDN-UHFFFAOYSA-N 466.000 6.695 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)cc1 409217309 BHJBHWJZJVMEPF-DHRITJCHSA-N 460.755 6.449 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1cccc(Cl)c1 409218169 YZWVGWUYHZKUDH-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409220859 GYQKGCCWRCOWKB-BUVRLJJBSA-N 499.523 5.004 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2OC)S/C1=N/c1ccc(F)cc1 409241226 SDRFHCQFIHDHBM-MDRWVBAWSA-N 465.344 5.229 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S1 409247121 BYTJYRYCTNIGGS-LSHDLFTRSA-N 465.962 5.676 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1 409280995 LOGYYXXIHOQCDJ-UHFFFAOYSA-N 499.527 5.431 30 40 JKEB Cc1ccc(NC(=O)COc2cccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)c2)cc1 409291249 XEGRKBBYWIMYNS-UHFFFAOYSA-N 494.595 5.652 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(O)c(Br)c1 409303864 IHCSJRAOLXUHTD-UHFFFAOYSA-N 494.732 5.813 30 40 JKEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OC(C)=O 409313058 BCMJKAUULOJZAU-UHFFFAOYSA-N 498.377 5.023 30 40 JKEB Cc1cc(N2CCCC2)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409334058 RHISRWMCRJBDPE-UHFFFAOYSA-N 493.449 5.998 30 40 JKEB N#Cc1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)oc(-c2ccco2)c1-c1ccco1 409382470 NDDZANSTLSECPM-AUEPDCJTSA-N 468.219 5.798 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1 409404833 MLEXHARDSSJEDN-BYIOMEFUSA-N 491.374 5.867 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(Br)cc1 672794 VPEXRKWPPDGDRU-UHFFFAOYSA-N 479.403 5.778 30 40 JKEB Cc1nc(SCC(=O)OCc2ccccc2)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1 856106 ALGGRBANSLXLNQ-UHFFFAOYSA-N 493.588 6.017 30 40 JKEB aggregator COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(N(C)C)cc2)cc1OC 1066843 KUJHWQFATXJSRV-OLILMLBXSA-N 469.585 5.749 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)nn1[C@H]2c1cccc(O)c1 1282836 MGZPTDQPHGODNS-NRFANRHFSA-N 466.994 5.588 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 1821465 OQMJOUXTYNPQLE-UHFFFAOYSA-N 450.991 5.558 30 40 JKEB Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2c2ccc(C)cc2)cc1 2092402 JEHLVYZZRLQXQV-WTTGCPTKSA-N 458.539 5.575 30 40 JKEB COc1ccc(C2=C(/C=N/c3ccc(C)cc3)[C@@H](c3ccccc3)c3ccccc3O2)cc1OC 2290712 FNAWAYFOBJWGOZ-PLFABGOGSA-N 461.561 7.350 30 40 JKEB Cc1ccc2nc(-c3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3Cl)oc2c1 3113800 GWOUZONPWXXRAJ-BHGWPJFGSA-N 470.710 6.878 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 8384936 YBEGRPKZHNORRV-VULFUBBASA-N 488.525 5.701 30 40 JKEB COc1cccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4c(ccc5ccccc45)C=C[C@@H]3C2(C#N)C#N)c1 8926423 IWVOJZYGYANOJM-QVKOCQLISA-N 481.555 6.133 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 9339651 ZHHRMNCBXUAIIO-SANMLTNESA-N 487.600 5.464 30 40 JKEB Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCCC4)cc1C 9615463 PUOGAOWTEOXWNS-UHFFFAOYSA-N 455.583 5.020 30 40 JKEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1 9763285 WCISSJOZUKSJDH-DCBAJMHUSA-N 497.979 5.648 30 40 JKEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2cccc(Cl)c2)ccc1OC(F)F 12530998 WJYHKBPRGPBNCL-JOCHJYFZSA-N 485.918 6.009 30 40 JKEB C=CCNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NCC=C)c(C)c3)CCCCC2)cc1C 12621402 RSHZVDNYFWPSST-UHFFFAOYSA-N 492.758 6.498 30 40 JKEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2cc(F)ccc2F)c1 13110013 GAHWFOBTFDXSNP-UHFFFAOYSA-N 496.457 5.617 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C 13550261 PTDZOZGUYOSANI-VWLOTQADSA-N 490.987 6.001 30 40 JKEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3sc(C(=O)c4ccccc4)c(N)c32)cc1 13768586 SYDOMQTVAIYALU-FQEVSTJZSA-N 458.583 5.771 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)N(c1ccccc1)c1ccccc1 15276553 RMILEXCXCAPIPX-UHFFFAOYSA-N 495.551 7.158 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C\c4ccc(-c5cc([N+](=O)[O-])ccc5Cl)o4)ccc3O)nc2c1 16348391 BATAHJQNAUZYGV-WKIKZPBSSA-N 473.872 7.081 30 40 JKEB CCCCSc1nc(-c2ccc(OCc3ccc(F)cc3)cc2)cc(C(F)(F)F)c1C#N 16732935 VXAWIDQWJSEBHF-UHFFFAOYSA-N 460.496 7.249 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OCC)c1 16736898 ZYNHBPDIWBFKCK-SANMLTNESA-N 496.648 5.857 30 40 JKEB CCCCCCC(/C=C\c1ccc(Cl)c(Cl)c1)=N/Nc1c(F)c(F)c(F)c(F)c1F 17106717 CLGVMPBHQNATGJ-STEFQVEPSA-N 465.293 8.141 30 40 JKEB O=[N+]([O-])c1ccccc1/C=N/c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 19855733 CXTBYPLIUJYLQJ-ZXVVBBHZSA-N 471.538 5.741 30 40 JKEB O=C1/C(=C\Nc2ccccc2C(F)(F)F)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20558874 WPMKGLKDYKSUDA-KGENOOAVSA-N 458.461 5.192 30 40 JKEB O=c1oc2ccccc2c(O)c1[C@@H](C/C(CCN1CCCC1)=N\Nc1ccccc1)c1ccccc1 31841647 FFMALAORSVKWSR-VIIWRXQGSA-N 481.596 5.975 30 40 JKEB CCCCOc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1OC 33541343 JCGCQQAUIGJAGH-YBQHNUSLSA-N 482.621 6.950 30 40 JKEB CC1(C)CO/C(=C\C(=O)c2ccc(Br)cc2)N1C(=O)c1ccc(Br)cc1 36625108 IQLHJPMSGWLMEK-WQRHYEAKSA-N 479.168 5.187 30 40 JKEB O=C1N/C(=N\c2ccc(O)cc2)S/C1=C\c1ccc(-c2ccc(Br)cc2)s1 57434717 HROOMONJJWLPGD-WQRHYEAKSA-N 457.374 5.775 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc(OCC)c1OCC 59198268 UWEHHGHJYAGPST-CPNJWEJPSA-N 499.361 5.482 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)Nc1ccc([N+](=O)[O-])cc1 59474805 RQWRWXAXDFWDQN-FSJBWODESA-N 464.528 5.392 30 40 JKEB C#Cc1cccc(N(Cc2cccs2)C(=O)Cc2csc(NC(=O)c3ccoc3C)n2)c1 72240579 LTWPDRADWATFLZ-UHFFFAOYSA-N 461.568 5.116 30 40 JKEB CCCCCCCCCCCCCCCCNc1ncnc2scc(-c3cccs3)c12 97954392 FVOGJZGWPPLLQO-UHFFFAOYSA-N 457.753 9.313 30 40 JKEB CCCCCCCc1ccc(/C=C/c2nc(-c3ccc(C4CCC(CCC)CC4)cc3)no2)cc1 97961115 VVAURHQXQQSLMX-JJIBRWJFSA-N 470.701 9.494 30 40 JKEB O=C(CSc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1)Nc1cccc([N+](=O)[O-])c1 104299812 OISXKWQJMQMZED-DHRITJCHSA-N 493.932 5.780 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C(=NO)C3=O 263595044 DCXLPAQDVMWNSP-PPSUYBRKSA-N 485.709 6.357 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 408596770 ULQMLBMXVWFYCV-UHFFFAOYSA-N 498.530 5.946 30 40 JKEB O=C(COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1)Nc1cccc(Cl)c1 408765732 XLJQKPPQAOPASN-MTJSOVHGSA-N 498.391 5.903 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O 408819804 UCDCUJDUKBPTCY-XKZIYDEJSA-N 491.366 6.141 30 40 JKEB COc1ccc(/N=C2\S/C(=C/c3ccc(OC)c([N+](=O)[O-])c3)C(=O)N2c2ccc(OC)cc2)cc1 408845999 XCZDDLDEUNUDAZ-HUOZHCEOSA-N 491.525 5.429 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)O 408861541 SIXAVQARIFYQBL-GPTDRINSSA-N 494.613 5.731 30 40 JKEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C1=N\c1ccccc1 408865631 DGFSNQFOHJKIBR-VAQRSYPDSA-N 460.574 7.268 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)ccc1O 408910507 GYCADMUOPMYMNV-UINIZAEWSA-N 450.604 6.290 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)ccc1OC(C)C 408910825 LOGONINXLOOJKA-TVJFRLEWSA-N 472.610 6.848 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)C(=O)N2C)cc1 408910838 LRUCSNDIKLDWRY-HYXNHMAPSA-N 486.040 7.194 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cc1 408915662 ZFSXPEJPLYEWPI-VXQSOKKJSA-N 492.641 6.128 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc(C(C)(C)C)cc1 408967621 RHBZNVPXBPFQFS-KEIPNQJHSA-N 464.697 8.610 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(F)cc4)N(C)C3=O)c2C)c1 408968156 WTPYWGZXPYGIEN-KAJIUBQISA-N 477.561 5.644 30 40 JKEB CCOc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1OC(=O)c1ccccc1 409026210 JCKLHOMVHMIZJX-JFLMPSFJSA-N 477.973 6.527 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409067915 DRVHPYAKGMNDRR-PXLXIMEGSA-N 480.542 5.523 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccccc1C#N 409090752 OIOBQTJWWQELRA-ICCWNCCSSA-N 497.664 7.371 30 40 JKEB CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)cc1 409172471 JESUWTKVMHAJCU-WGOQTCKBSA-N 469.610 6.545 30 40 JKEB Clc1cccc(COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Br)c1 409200990 KZCLKVTVNLUMCX-STBIYBPSSA-N 492.800 8.224 30 40 JKEB CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409207851 BHBXTCSADUOGGI-BUVRLJJBSA-N 474.376 5.675 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 409208373 BEPSTGMYHYIDFZ-AFUMVMLFSA-N 488.403 5.901 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1ccc(C)cc1 409285184 WNMLACAPOYZLGM-UHFFFAOYSA-N 481.596 6.222 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(F)c2)cc1 409302355 IIKPICDEHLZCMI-UHFFFAOYSA-N 494.364 5.712 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409360207 MDNMBJOAPPILLE-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 524730306 FAKJJTAOINKPKK-BJTQHKIYSA-N 454.478 5.596 30 40 JKEB biogenic COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1CSc1nc(C(F)F)cc(C)c1C#N 654240 AWEAKJRBMDDQEA-JOCHJYFZSA-N 482.512 5.456 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1 702988 WLIFZJKHEORVAK-XMMPIXPASA-N 455.510 6.102 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 1464660 GOENJCNWMRKVPL-HSZRJFAPSA-N 483.549 5.730 30 40 JKEB C=CCOc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccc(OCCCC)cc1 2086008 QOJJUTQLMRMNRT-AREMUKBSSA-N 471.557 5.342 30 40 JKEB CC[C@H](C)c1ccc(OCCOc2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 2179821 HEXQWDVVKUHMFP-BMPDOFJVSA-N 483.612 6.206 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc1OC 2444277 UWKCLEVOAHCHPK-MFOYZWKCSA-N 456.873 5.658 30 40 JKEB C=CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2scc(-c3ccco3)c2c1=O 2634129 DKQLDZKBLXJCQD-MRXNPFEDSA-N 497.642 5.505 30 40 JKEB CCN(CC)c1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 4045721 LDHMAJRJMNQAQO-MHZLTWQESA-N 474.601 5.123 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1Br 6073563 VIJGFHQUOAKCNJ-UHFFFAOYSA-N 463.788 5.278 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 9008738 MDMUTRDNYVYMNT-HSZRJFAPSA-N 488.996 6.658 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)o1 9234391 OTKISWQXJULTAG-RGVLZGJSSA-N 463.902 5.147 30 40 JKEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)S2)cc1 9261428 CFNKDIMJFYUVHY-PCLIKHOPSA-N 453.567 5.980 30 40 JKEB CC(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1 9415320 XFMBKONZRDJMLU-QHCPKHFHSA-N 485.653 6.386 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(=O)c3ccccc3F)c(OC)c2)SC1=S 9849648 ALSYRQRMSZEKOJ-BOPFTXTBSA-N 463.939 5.094 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(OCc2ccccc2)c1)c1ccc(F)cc1 9969579 FYQKYAJWHFJNHU-AREMUKBSSA-N 483.495 5.776 30 40 JKEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O)c1ccccc1 11869822 QZKJUDBRCNUEBN-OFCKJYIJSA-N 460.482 5.003 30 40 JKEB biogenic C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nnc1-c1cccnc1 13146321 SAHFJVFJHAJFQY-VQIMIIECSA-N 472.574 5.440 30 40 JKEB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2-c2ccc(Cl)cc2)cc1Cl 13149045 TVKJZYCLMDUWLF-UHFFFAOYSA-N 494.407 6.152 30 40 JKEB N#Cc1ccccc1OCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13149890 IWUNAULJWIIGMJ-IBGZPJMESA-N 498.402 5.035 30 40 JKEB Cc1c(CCOC(=O)CC23C[C@H]4C[C@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1 13154358 FHMGAVYHQNYIIQ-FTRDYKAISA-N 452.640 5.309 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\[C@@H](C)c1ccccc1 13286462 RRLVJXZLFWVVNF-VLSWEMGBSA-N 453.633 5.899 30 40 JKEB COc1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1OC 13759148 LFTYTAMAUFKSAU-UHFFFAOYSA-N 480.568 5.142 30 40 JKEB Cc1ccc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 30823028 YEVUWUHJMNUJMQ-SANMLTNESA-N 460.624 6.356 30 40 JKEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)c2c1 35164862 JAJPJDJDNOEYKF-AREMUKBSSA-N 482.536 5.006 30 40 JKEB Cc1ccc(-c2noc(C3CCN(c4oc(COc5ccccc5C)nc4C#N)CC3)n2)cc1 35671655 CFCCKMPLKRQNPC-UHFFFAOYSA-N 455.518 5.176 30 40 JKEB O=[N+]([O-])c1cc(/C=N/c2ccc3c(c2)oc2ccccc23)ccc1N1CCN(Cc2ccccc2)CC1 55184917 XUCAACVUFULZMI-AJBULDERSA-N 490.563 6.567 30 40 JKEB COc1ccc(-n2ccnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2SCCC#N)cc1 65453204 KNUKGRCTIOILCW-UHFFFAOYSA-N 492.548 5.636 30 40 JKEB C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@](O)(C=C)COC(c1ccccc1)(c1ccccc1)c1ccccc1 95079967 WMTZPCWRLXZVGY-HPUNYJORSA-N 456.582 5.618 30 40 JKEB O=C(Nc1ccc2ccccc2c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 98001200 OFDRLFPYIQQYEY-GFCCVEGCSA-N 455.223 5.813 30 40 JKEB CCN1C(=O)/C(=C\c2cccc(OC)c2OC(C)C)S/C1=N\c1ccc(N2CCCCC2)cc1 100279505 ZLJWXFWLWYBIMA-FFTYPLOUSA-N 479.646 6.097 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1)c1ccc(F)cc1 100411783 BCFKFTIWQREVMH-BRJLIKDPSA-N 485.403 6.924 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102527972 YXRRSGMDEBFRSY-LFVOPCPISA-N 473.381 6.001 30 40 JKEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OCc2ccccc2)c1 102554496 DHKPORQZQVMWPT-STNVRERYSA-N 468.553 5.497 30 40 JKEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102856634 GSLRLYVRLARILY-MOBKVPTQSA-N 466.921 5.442 30 40 JKEB CN(C)c1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br 103015953 IAEXSGSFAXRQCN-VWLOTQADSA-N 476.418 6.373 30 40 JKEB Cc1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1-c1ccccc1 103609844 GPPAIINBLBNXMR-UHFFFAOYSA-N 498.317 5.955 30 40 JKEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3Cl)c3ccccc13)[C@H]1C=C[C@H]2CC1 408728566 OWPMCPKOOIKPKM-BJUISTKASA-N 478.379 5.528 30 40 JKEB C=CCO[C@@H]1C=CC=C[C@H]1C(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O 408737410 PJFBADYPCQVAGN-JWQCQUIFSA-N 494.595 5.531 30 40 JKEB COc1cc(Cl)c(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc1OC 408850949 GYNWOCLKKYGFJL-OZZCDABZSA-N 471.022 6.540 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)c(Br)c2)C(=O)N1CC 408859036 VETGPMACBSCNOJ-FECUFAEZSA-N 489.391 5.069 30 40 JKEB COc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1O 408916916 IQGRKXLMKPQPMV-WSMIJMPASA-N 485.359 5.561 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C(=O)N1CC 408929555 KVYCQDWKWRZIKY-OYPKHVMMSA-N 489.435 5.657 30 40 JKEB COc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1 408937962 KBCQSBYRYCHGPJ-KERJXVQQSA-N 473.414 7.343 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OS(=O)(=O)c2ccc(C)cc2)C2=C1CCCC2=O 409075851 USPLKCGVWAQNSM-UHFFFAOYSA-N 491.609 5.196 30 40 JKEB Cc1cc(C)nc(Sc2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)n1 409161318 NLXRRLTYEISKDJ-MZJWZYIUSA-N 492.626 6.052 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 409174410 SJQDRQIPDYWJSR-MFKUBSTISA-N 469.610 6.500 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S1 409235192 BJJUJEVVOFDUQZ-YBFXNURJSA-N 462.880 6.819 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1ccccc1F 409238528 KXUFGIRAWVDWRZ-ZVHZXABRSA-N 496.991 6.657 30 40 JKEB COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OC(C)=O 409277996 CJUWEXWWJXRKPJ-UHFFFAOYSA-N 487.899 5.279 30 40 JKEB C=CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409335808 YMBKHPHPCGRGMJ-OAHLLOKOSA-N 470.367 5.128 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OCC 409353203 IBHSXLUUZPJOFL-CIAFOILYSA-N 486.977 5.287 30 40 JKEB C=CCOc1c(CC=C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409403939 NVMQLLHCPQHZNP-UHFFFAOYSA-N 451.526 5.248 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 409404720 QTBJHHQWVDNJAU-UHFFFAOYSA-N 476.492 5.433 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(Cl)c1 1531254829 JUYYSLPLKGNBPW-ABTNGYCASA-N 469.166 5.567 30 40 JKEB Cc1cccc(OCCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)c1C 1847187 GMTWYFYRRYATDY-OGLMXYFKSA-N 454.599 6.783 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1Cl 1949010 WDGFWDYMQMUQNB-OYHNWAKOSA-N 490.814 6.572 30 40 JKEB C=CCOc1ccc(/C=C2/C(=O)N(Cc3ccc(OCCC)c(OC)c3)C(=O)N=C2O)cc1Cl 2144348 RRGGTOIMLLQVAU-LDADJPATSA-N 484.936 5.205 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1 2450520 YUOBPGBMMRQKND-UHFFFAOYSA-N 482.653 6.826 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(OC)c1OCCOc1cccc(C)c1 2590935 JBLPKKIWFLLGEF-WGOQTCKBSA-N 463.559 5.526 30 40 JKEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1 2624643 VSAQRVZBRZHRSR-UHFFFAOYSA-N 471.561 5.421 30 40 JKEB O=C1C(=Cc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)C(=O)c2ccccc21 8926114 ITRWZDRALKHUCM-LJAQVGFWSA-N 454.529 6.505 30 40 JKEB COc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@@H]3c3ccc(F)cc3)N2)cc1 9011828 LOXYLUSEEKZRME-JOCHJYFZSA-N 475.911 5.121 30 40 JKEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 9318440 KBRHCWNGLJKESZ-OKPNVDCHSA-N 467.953 5.640 30 40 JKEB O=C1/C(=C/c2ccccc2Br)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9482038 WWWSZGOJCCVCOL-JAIQZWGSSA-N 491.746 5.486 30 40 JKEB COc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1OC 13576740 MUHJVLKEUVWDSX-NRFANRHFSA-N 487.596 5.505 30 40 JKEB biogenic C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(Cl)cc1 13804453 OZZZEMZHCMDRPQ-UHFFFAOYSA-N 491.016 6.094 30 40 JKEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1O 16102527 MJQNNEDSIAKMIY-FOKLQQMPSA-N 468.263 5.630 30 40 JKEB Cc1ccc(N/C(=N/c2ccccc2)S[C@H](c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1 16292631 SVLMMWJFOUPJJD-HHHXNRCGSA-N 476.605 6.854 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 16430711 TXMRBVWBRIJHJQ-UHFFFAOYSA-N 488.343 6.738 30 40 JKEB N#Cc1c(N)nc2c(C(=O)Nc3ccccc3Cl)c(Nc3ccccc3)sc2c1-c1ccccc1 19814206 RAPDNPRTVRLJSX-UHFFFAOYSA-N 495.995 7.066 30 40 JKEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCCC3)=NC2=O)cc1C 26841458 BTBAGDVRBXHMNC-XHPQRKPJSA-N 498.652 6.259 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)c1 32916752 ZZBQYXPVSQBNIO-SSDVNMTOSA-N 470.425 6.909 30 40 JKEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 33932451 MTHOMJKKJPYPHK-PJIRNLIGSA-N 491.584 5.113 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC 59691754 GKAVWWCJCPVMNR-UHFFFAOYSA-N 466.835 11.102 30 40 JKEB Cc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 97020881 OVMHOQGDRFINIP-WHKVSDCVSA-N 490.072 7.684 30 40 JKEB CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1ccc(C(=O)O)cc1 100215814 HBBICTPMOQKAHQ-ZQQCWGMFSA-N 462.502 5.337 30 40 JKEB C/C=C\Cc1cccc2c(C3=CC(=O)C(c4c(C(C)C)[nH]c5ccccc45)=C(O)C3=O)c[nH]c12 100242419 OCDQUWWJEHEUOU-PLNGDYQASA-N 450.538 6.396 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102692972 PBPDAGQDBZESTJ-MRJHHRETSA-N 487.339 5.705 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 102929739 CUCVZVPPCRQSJM-ZHHPLPSFSA-N 470.550 5.630 30 40 JKEB Fc1ccc(/N=c2/scc(-c3ccc(OC(F)F)cc3)n2/N=C/c2c(F)cccc2F)c(F)c1 102959639 LGVPCOMMFCGRLX-GBEJUBINSA-N 493.432 6.489 30 40 JKEB Cc1ccc(-n2c(SCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)nnc2-c2ccccc2)cc1C 103091972 XAPOCINTKXDYNV-IMRQLAEWSA-N 494.664 6.524 30 40 JKEB O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F 169795696 CGMWOGOCUPQUEN-SCSAIBSYSA-N 472.144 5.534 30 40 JKEB C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)c2ccccc12 225923841 ZQAYVNVLWCWYGP-UHFFFAOYSA-N 490.984 5.034 30 40 JKEB Cc1nnc(S[C@@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)n1-c1ccccc1 408571418 ORZAAELDMCDWJV-DEOSSOPVSA-N 471.542 5.137 30 40 JKEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCc1cccc(F)c1 408592617 MWZZHYJGIUNXEW-UVHMKAGCSA-N 469.310 5.598 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c1 408595506 XETQOHHNKXUZGW-RPPGKUMJSA-N 454.313 6.455 30 40 JKEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)o1 408738982 QURLOJOLWOALIO-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB O=C1NC(=Nc2cccc(C(=O)O)c2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12 408806515 BBHOQZFBHBRLJV-UCQKPKSFSA-N 453.523 5.279 30 40 JKEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Cl 408872798 IYMISKANHDEVKP-UHFFFAOYSA-N 458.901 5.488 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1O 408905463 ALYXXHXQLOGYOT-HNEFAFEWSA-N 475.526 5.156 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 409053858 DBQWWBHKPUVPQS-XDHOZWIPSA-N 462.354 5.641 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1 409203331 WLNNWLGSWPQXHX-DHRITJCHSA-N 470.319 5.494 30 40 JKEB COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1I 409239994 PDHMJOFXSCHKQR-CXUHLZMHSA-N 484.746 5.153 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(C)n(CC#N)c4ccccc34)cc12 409281561 MYLDQONKLHUJJC-UHFFFAOYSA-N 487.519 5.487 30 40 JKEB Cc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc2n1[C@H](C)C(=O)O 409295142 CWUAQGUFLGMEDF-GOSISDBHSA-N 490.519 5.601 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OC 409302679 DVLIPMRBZMKWEM-UHFFFAOYSA-N 499.590 5.028 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1 409317680 RSQIHVKQXZDJBH-UHFFFAOYSA-N 494.364 5.712 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1 409321307 FOORTZNCLXWANH-SFHVURJKSA-N 490.401 6.134 30 40 JKEB C#CCOc1c(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc(Br)cc1OC 409334317 XBRFPYJSBHSORX-YVLHZVERSA-N 478.364 5.015 30 40 JKEB N#Cc1ccccc1-c1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)o1 409349529 PWBCIAXCIYNSGB-GRSHGNNSSA-N 457.363 6.531 30 40 JKEB O=C(O)c1ccc(COc2ccccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409402046 GDOVWCZSMOZNCJ-UHFFFAOYSA-N 475.504 5.223 30 40 JKEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 702752 MCFVHHAQMZTJNI-AZGAKELHSA-N 487.527 5.162 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 708248 OXSJJHTYAPZJSG-RCDICMHDSA-N 476.787 6.181 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c(OC)c1 1008189 GESALERPWQKIMG-HYXNHMAPSA-N 483.593 6.032 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 2164805 XZCHBKSLICMZKY-JJFYIABZSA-N 481.360 6.685 30 40 JKEB C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2230041 OKCKVANWUBAZAF-UHFFFAOYSA-N 456.611 5.829 30 40 JKEB Cc1ccc2oc(-c3cc(/N=C/C=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3O)nc2c1 3035743 CVGQXCUIAVJBMS-MGTGSMBQSA-N 478.302 6.595 30 40 JKEB Cc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3o2)cc1C 3066599 JZIQEJJBZDSYAG-OPEKNORGSA-N 455.739 6.984 30 40 JKEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 3230115 CBRIEGRKTOCMBS-UHFFFAOYSA-N 471.365 5.953 30 40 JKEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(-c2ccccc2)cc1 4762596 PIMMQBJFTSQWFM-ADCSMLMYSA-N 499.607 5.452 30 40 JKEB Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)c(C)c1 6195295 FIDWBLKACDYGPS-UHFFFAOYSA-N 467.569 6.774 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3c(C)cccc3C)c2C#N)cc1 6245765 XSUIZEQUDMDUAL-UHFFFAOYSA-N 493.632 6.952 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2F)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@@H]21 8427314 UDQCMSWIODIZQQ-NBKNYSPXSA-N 477.583 6.013 30 40 JKEB O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 8738870 YNIIXFKTPVZUED-UOODYVSWSA-N 480.387 5.614 30 40 JKEB O=C(/N=C/NOCc1ccc(Cl)cc1Cl)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 8781915 KYADENCPQLSVEX-KSFYIVLOSA-N 472.328 5.313 30 40 JKEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(C)cc1 8837119 PIGONDGFOLZMGF-KYCDKNPQSA-N 478.629 6.830 30 40 JKEB biogenic CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(OC)c(OC)c4)c3C)C2=O)c2ccccc21 8991076 BKXDWITYHVLEDD-CVKSISIWSA-N 483.520 5.822 30 40 JKEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)c1 8996891 ADKMZCADRYJAQF-VWLOTQADSA-N 498.604 6.520 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1 9122899 HUEMLMOFPMQMBX-QFIPXVFZSA-N 492.959 6.489 30 40 JKEB C=CCn1c(S[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(c2c1=O)CCCC3 9125485 NRVOTQANIMPIQJ-ZDUSSCGKSA-N 485.034 6.080 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(F)cc3)sc2c1 9135610 UZPCMBUXWCAHLN-NRFANRHFSA-N 460.486 5.227 30 40 JKEB C=CCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccc(F)cc1 9257721 BPKIQRMBYRTBFD-HNNXBMFYSA-N 467.595 5.192 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9270317 DSPKYFBQEKWKLJ-NPJIAGGLSA-N 478.633 5.146 30 40 JKEB N#Cc1ccc(CSC2=N/C(=C/c3ccco3)C(=O)N2c2ccc(OC(F)F)cc2)cc1 9283310 OOOMHOMGBCWQJH-UDWIEESQSA-N 451.454 5.430 30 40 JKEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1 9339553 AXKWCUSRPBYLSI-AREMUKBSSA-N 489.543 5.328 30 40 JKEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC 9731838 SHBSARRWBNQCNP-QHCPKHFHSA-N 478.980 5.664 30 40 JKEB COc1cccc(OCCCOc2ccc(/C=N/Nc3nc4ccccc4s3)cc2OC)c1 9762810 UIAAONGBJVGQQD-YZSQISJMSA-N 463.559 5.607 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N\c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1 16386084 HHTYLMFYFARYRW-RMORIDSASA-N 472.682 6.275 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(OC)cc2)c1 16752019 GUNZMSQXPGNNQN-SANMLTNESA-N 467.521 5.733 30 40 JKEB CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccc(Cl)cc1Cl 18193080 FMZMTHJMRNMALZ-OCKHKDLRSA-N 465.358 5.078 30 40 JKEB COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1 18197665 DAQAOKRVZSVTGR-FYSMJZIKSA-N 499.592 5.203 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC13CC4CC(CC(C4)C1)C3)[C@@H]2c1ccccc1 18283909 GHJRSVXUXSRDAC-FXIUYDPHSA-N 495.667 6.981 30 40 JKEB Cc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4Cl)CC3=O)Nc3ccccc3N2C(=O)CCO)cc1 27839540 SKSIDSVGKRUUHZ-AFJIDDCJSA-N 486.999 5.931 30 40 JKEB CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C2=O)c2ccccc21 28182521 PYBMQKMCWYCJKD-ROTLSHHCSA-N 461.920 6.957 30 40 JKEB C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2cc(Cl)ccc2o1 33603240 QTQHQXSBFCJACU-OAHLLOKOSA-N 452.967 5.500 30 40 JKEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164943 OGIVTXGSSRUWRV-HHHXNRCGSA-N 496.563 5.396 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 35646483 DXJSGYQFTDARAM-YVLHZVERSA-N 494.197 6.908 30 40 JKEB CC[C@H](C)c1ccccc1OCCn1c(C)c(/C=N/NC(=S)NCc2ccccc2)c2ccccc21 41108639 MJYGZARCSZEQIA-BVHMBLIXSA-N 498.696 6.540 30 40 JKEB N#C[C@H](COC(=O)CCc1ncc(-c2ccccc2Br)o1)Cc1ccc(F)cc1 58023055 VLBMJCFVDLEMEX-MRXNPFEDSA-N 457.299 5.101 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)c1ccc(Br)cc1 59176593 BVRDTHVMTIEECZ-UHFFFAOYSA-N 472.408 5.397 30 40 JKEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(I)cc1 97991721 GXNHITBHUGJOLG-MRUKODCESA-N 484.263 5.559 30 40 JKEB O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069924 FNVIYDZWTACQAL-YDJIHCHBSA-N 452.279 5.215 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccccc1 101407607 HCBHZDCRNVRCEB-OYJZPLNUSA-N 457.382 7.267 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)C1 101892165 WFELPIXASRSYHE-UWSVQNCHSA-N 451.035 7.555 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 102720247 AGXJZRYJJXJERV-SBXHHDGASA-N 484.577 5.884 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)o2)cc1C 102722912 BUUBFHDDIFALDR-HOGKFDNTSA-N 474.538 5.449 30 40 JKEB Cc1cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c(O)c([N+](=O)[O-])c1 109503054 PWYHGRGWRWBZCM-AUEPDCJTSA-N 468.263 5.636 30 40 JKEB Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1 408563873 RHCYVMJKBSJNGW-KRWDZBQOSA-N 482.783 5.420 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCc1ccccc1C#N 408588358 BJBMTWAJQAHOTJ-MZJWZYIUSA-N 465.893 5.648 30 40 JKEB CCn1c(S/C(=C\c2cn(CC#N)c3ccccc23)C(=O)O)nnc1-c1ccc(Cl)cc1 408633066 LHFOLWBXFZSXOD-MOSHPQCFSA-N 463.950 5.314 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc5ccccc45)c3C)S2)cc1Cl 408738912 PXWVJXVJGCCBFQ-QFEZKATASA-N 472.013 7.101 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccccc3)c(Br)c2)sc2c1CCCC2 408742286 VUKCIUPMVCDPRP-VULFUBBASA-N 451.389 6.591 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1CC=C 408787262 WAUVCTBNXPACOZ-VNSJDZJPSA-N 485.447 5.904 30 40 JKEB CCCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@H]2C)C1=O 408843557 GANWCGNXGBERRK-DUOPTBKHSA-N 484.665 7.811 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1 408913895 UZTNWCWARKYMCP-BDOZFWBASA-N 472.566 5.433 30 40 JKEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OCC)c2)C(=O)N1CC 408928655 CYWDQHRFKRIJRF-DRMKFXMXSA-N 459.011 5.938 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OCC)c1OCC 408928871 FOKBLZWCGHDNAL-DEDYPNTBSA-N 485.378 5.068 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(OCC)cc3Br)S2)cc1 408953989 RGRUAGMVGBAMBS-YBFXNURJSA-N 477.380 5.147 30 40 JKEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(N4CCCC4)cc3)SC2=Nc2ccccc2)cc1 408961984 WOBXKTCRLCMKEB-FZFZTRJPSA-N 483.593 5.789 30 40 JKEB N#Cc1ccccc1COc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409042862 DCGOFBFTQHBCBB-HIUVJMHLSA-N 498.196 5.614 30 40 JKEB O=C(Cn1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21)Nc1ccc(F)cc1 409070509 BYNQRHGHUBRSLN-XKJRVUDJSA-N 499.424 5.792 30 40 JKEB COc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CC[C@H](C(C)(C)C)C2 409089766 JYTDJEHZKBVOEP-OFSJGCFASA-N 450.604 6.181 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1 409101771 XWTNVUGYBUCSKI-UVHMKAGCSA-N 467.312 6.475 30 40 JKEB COc1cccc(/C=N\c2ccc(I)cc2)c1OCc1ccc(C(=O)O)cc1 409188460 ZHPMJCJVHFXGET-CFRMEGHHSA-N 487.293 5.328 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)O)c2C)S1 409213572 UVEULZDFCFGGJQ-MTJSOVHGSA-N 465.962 5.646 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2)c2ccccc12 409308681 ZRHSITYGMCWVPP-UHFFFAOYSA-N 485.385 5.607 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)CC)c2ccccc12 409314651 GQQRYZUUTUJFHE-IRXDYDNUSA-N 479.422 6.480 30 40 JKEB Cn1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21 409324652 UGDQGWHMLUIUAH-UHFFFAOYSA-N 463.379 5.581 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c2ccccc12 409326245 IWCFAKYPNHIPTH-HNNXBMFYSA-N 464.363 5.717 30 40 JKEB Cc1cc(/C=N/c2ccc(-c3ccccc3)cc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409387043 ZAYLZXLEYRWVSM-STBIYBPSSA-N 454.595 7.150 30 40 JKEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCC1 1531180292 VNBXIEALXWXKLK-WGARJPEWSA-N 469.427 5.872 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OC(C)C 1531297582 KYLVRHXAMXGBPS-ZMOGYAJESA-N 487.354 5.079 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 870815 SUGRDHWTBXRQRL-AREMUKBSSA-N 461.558 5.114 30 40 JKEB Cc1ccc2oc(-c3cccc(/N=C/c4ccc(OC(=O)c5ccc(Cl)cc5)cc4)c3)nc2c1 2067108 ALBIZGPJYAIZPI-OCSSWDANSA-N 466.924 7.426 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2151375 AQKJDZBZHPTUAE-MHZLTWQESA-N 492.619 6.304 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccnc3)cc2)c1 8845599 LKWQWMQLVMFVAY-QHCPKHFHSA-N 483.549 5.208 30 40 JKEB COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc(NC(C)=O)cc1 9369670 ILTNWQSTHKYEGX-ONNFQVAWSA-N 459.586 6.031 30 40 JKEB COCCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 9720406 QKTWMFYAMFOUMS-HSZRJFAPSA-N 470.038 5.477 30 40 JKEB COc1ccc(/C=N\c2ccccc2-c2ccccc2/N=C\c2ccc(OC)c(OC)c2)cc1OC 12371178 LBJZBNISWVGOFG-CDSIFPFTSA-N 480.564 6.889 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1OC 13286461 NCHVPHVGIKAITG-ZMPCKTLKSA-N 455.605 5.478 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)c1 13556507 DKKWCKKGNWKWIY-OAQYLSRUSA-N 493.313 5.167 30 40 JKEB Cc1sc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c(C#N)c1C 16265851 UHZGNTKIFXWNHG-UHFFFAOYSA-N 450.372 5.930 30 40 JKEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(OCc2ccccc2)cc1 24147897 WDEWQBNCZYAILQ-MHZLTWQESA-N 496.563 5.152 30 40 JKEB CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 33958062 NMYGKNMYEZUPGX-UHFFFAOYSA-N 491.897 6.321 30 40 JKEB Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(Cc5ccccc5)CC4)o3)o2)c1 39404130 KQHTWTLBKMOLRF-UHFFFAOYSA-N 454.530 5.016 30 40 JKEB COC(=O)c1ccc(C)c(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)c1 59247876 GCWIFRRTQJNPHA-FOKLQQMPSA-N 464.768 6.692 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1)NC[C@H]1CCCO1 59474850 NSINNWUQTQRKCG-VXHUXDJESA-N 480.442 5.741 30 40 JKEB CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)cc1 59566958 SZICPQJWAZIXOP-MTJSOVHGSA-N 499.423 6.251 30 40 JKEB CN(C)c1ccc(/C=C/C=C2/S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 96006180 CDSVYHLVHOHWFP-APKVYARASA-N 483.593 5.811 30 40 JKEB CCOc1cc2c(cc1OCC)-c1c(C#N)c(/N=N/c3ccccc3)c(-c3ccccc3)n1CC2 100224970 SJBZYUPRRJGDBE-QNEJGDQOSA-N 462.553 7.463 30 40 JKEB Cc1ccc(/N=C2/S/C(=C/c3cccc(OCC(=O)O)c3)C(=O)N2Cc2ccccc2)cc1 100235027 QQYUOJSWORJMPO-CMNMZUORSA-N 458.539 5.263 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OCC)C(=O)N2CC)cc1 100259584 XJRLDIXLOUYTIL-POHHJLCXSA-N 475.408 5.870 30 40 JKEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 102168999 YHQSIAAWSIIYIA-NPJIAGGLSA-N 490.987 5.700 30 40 JKEB Cc1ccc(/N=C2/N(c3ccccc3)N(c3ccccc3)C2(c2ccccc2)c2ccccc2)cc1 104092162 FMGLFICRIRKALB-NWBJSICCSA-N 465.600 7.911 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N/NS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 118924640 LWKASFZCKOJSCS-MYNKKPLUSA-N 498.689 5.524 30 40 JKEB CCCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC 408530507 MANPZJJSVJYEGA-PDGQHHTCSA-N 451.375 6.073 30 40 JKEB C=CCOc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1OCC 408633276 JPWBYNWZTQEMJJ-UYRXBGFRSA-N 457.939 5.306 30 40 JKEB COc1cc(Br)cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c1O 408791055 VIVAEICFERBRRV-VYYCAZPPSA-N 499.430 5.784 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(Sc3nc4ccccc4s3)o2)S1 408859934 VUTOBVPHRCDNSK-UNOMPAQXSA-N 479.608 6.249 30 40 JKEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1OC 408870723 WOTBRQXWYNVESN-ZDLGFXPLSA-N 491.794 5.323 30 40 JKEB CCOc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1I 408905246 VVXRVEXLACRHRF-JVWAILMASA-N 485.409 6.908 30 40 JKEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1 408964301 FZSQJZMPRZVLKS-YDZHTSKRSA-N 475.526 5.382 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)O)cc1 409057187 UTVIHUBAPRYRMC-GYOQDEGTSA-N 497.916 5.830 30 40 JKEB CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)SC1=Nc1ccccc1 409074078 XRNBCCQKSSACJL-DMEHKQLVSA-N 451.016 7.115 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1C 409093382 ZJEDFUDORVSGHN-MGMNCFQJSA-N 460.643 7.219 30 40 JKEB C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OCC)c1OCc1ccc(Cl)cc1 409119202 RLTDYAVWVUQINW-UHFFFAOYSA-N 456.413 7.620 30 40 JKEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(O)cc2)nnc1-c1cccc(Cl)c1 409188574 DRUYBFFLAWDSOJ-AFUMVMLFSA-N 479.949 6.134 30 40 JKEB O=C(O)c1ccc(COc2c(Cl)cc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 409214077 XSYXERUOAQFBAY-OKCVXOCRSA-N 492.358 7.814 30 40 JKEB O=C(COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1)Nc1cccc(F)c1 409291534 XVFSWTDYDBICIY-UHFFFAOYSA-N 498.558 5.483 30 40 JKEB C=CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409298262 MMVDVWCBNVCOBO-UHFFFAOYSA-N 474.786 5.557 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1c(O)ccc2ccccc12 409325860 BYLOXOGYWQNLGC-UHFFFAOYSA-N 476.374 5.948 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409357505 JMODVLUOVDZMBX-DEOSSOPVSA-N 491.661 5.193 30 40 JKEB CCC/C=C/C=C/C(=O)O[C@@H]1C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3/C=C/1C)C2(C)C 514287946 LVWCGFQTAFKQBI-WXTZIZMFSA-N 498.660 5.267 30 40 JKEB biogenic,in-vitro CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O 1857777100 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463.390 5.642 30 40 JKEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 13879710 GTJXJQTXLYIZDI-UHFFFAOYSA-N 476.524 5.410 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(OC)cc1 14083207 LDQXSWUBJDKSFK-UHFFFAOYSA-N 482.915 5.543 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 19938446 XLBYLVWZUZUKAI-SIBVEZHUSA-N 490.644 5.228 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(O)c3CN(CC(C)C)CC(C)C)C2=O)c2cc(OC)ccc21 20647555 OAIYMNINIDQUMT-KKMKTNMSSA-N 476.617 6.106 30 40 JKEB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Br 22714310 ZTWYDQFDGNYMIP-NSHDSACASA-N 478.437 5.033 30 40 JKEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2C#N)C1 22748438 CDDUCQICGXNTIG-LLVKDONJSA-N 490.437 6.438 30 40 JKEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C 32670190 XLEAHFGHZIICHX-RSGXWQINSA-N 493.966 5.410 30 40 JKEB CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C\c4ccc(Br)cc4)c3c2C1 33097082 UABRSSBCIFQUEZ-RNSPVEPZSA-N 457.441 6.441 30 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466.534 5.112 30 40 JKEB C=CCc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc(OCC)c1OCc1ccccc1 408741900 LZJVFIJRKKNLIW-LFVJCYFKSA-N 472.968 7.028 30 40 JKEB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S1 408803989 BNZVMEPUBCFLLW-UHFFFAOYSA-N 456.547 5.217 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1O 408859131 WSBJJEVHERUBAL-RHJBJXEISA-N 471.022 6.627 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCC(C)C)C(=O)N2CCc2ccccc2)cc1 408914658 VQDLTWXGHFXBIN-AGPWXHRDSA-N 470.638 6.877 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc1OCC 408936054 JTQNJJRXPUZMEX-UMBCLGPTSA-N 497.038 7.636 30 40 JKEB Cc1ccsc1/C=C1\S/C(=N\c2ccc([N+](=O)[O-])cc2)N(CCc2c[nH]c3ccccc23)C1=O 408936253 OWMJUPJKQAWWPS-DFUCCVLFSA-N 488.594 6.293 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccccc1OCc1ccccc1F 408963469 BULOZLVUYQDBRM-UDWIEESQSA-N 473.356 6.603 30 40 JKEB C=CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1OCC 408969057 GMCKIYPVHSQSCP-TWKHWXDSSA-N 488.653 7.374 30 40 JKEB COc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc(Br)c1OC 408976832 GSUNYAGYXNZYAJ-VULFUBBASA-N 485.447 7.388 30 40 JKEB C=CCOc1ccccc1/C=N/Nc1nc(-c2ccc(C)cc2C)c(-c2ccc([N+](=O)[O-])cc2)s1 408977321 VJSLQIVWPSKQFG-OGLMXYFKSA-N 484.581 7.013 30 40 JKEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccccc1Cl 409035152 IYGSTDGDJBHQBT-KYMQWJLESA-N 468.800 6.361 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(Cl)cc1Cl 409094948 GOUIFCFINFXSLF-VPUKRXIYSA-N 484.305 6.831 30 40 JKEB Cc1c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 409210400 JMPZCKWYBPUQDT-PKAZHMFMSA-N 477.589 6.149 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCC 409224705 IRUUTHZTIDYTSN-WOJGMQOQSA-N 451.375 5.991 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)S1 409246398 HSMJPDDSGSJBSF-LPYMAVHISA-N 452.938 6.258 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)ccc1OCc1cccc(F)c1 409292094 ZNFWAIAEDWBLDC-UHFFFAOYSA-N 489.978 6.698 30 40 JKEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1C1CCCC1 409295823 GFHFTRCMBHEBKM-UHFFFAOYSA-N 478.518 6.498 30 40 JKEB COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 409312121 CXZUICIPXYBVEO-WSDLNYQXSA-N 483.523 5.009 30 40 JKEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccc(C(F)(F)F)c1 409316536 YYZQXKJHTCXPPX-UHFFFAOYSA-N 478.312 6.108 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccccc1F 409406749 YOTZDMWYJPHXDU-UHFFFAOYSA-N 479.511 5.672 30 40 JKEB C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccccc1OC)C3=O 1081803290 YDWMZZGYSPBDAW-NFCNUSAFSA-N 468.505 5.707 30 40 JKEB CCOC(=O)[C@H](C)n1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531385184 QOCBDRWCGQVFDZ-HJHSVFMCSA-N 464.525 5.025 30 40 JKEB C=C1CCC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](CC(C)C)[C@@H]2C[C@@H]2[C@@H]1CC2(C)C 1772591464 XEPJVCRIJFXJPV-HBZVZLHYSA-N 454.695 7.305 30 40 JKEB CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 729483 HHLNXRDAXAVAFQ-AFJIDDCJSA-N 484.596 6.254 30 40 JKEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2ccc2ccccc32)cc(Br)c1O 831850 KIHAGRPBNAQVSX-QFIPXVFZSA-N 478.386 6.517 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1c1ccccc1CC 2081605 ZKRCNYGJLHHRNV-FBPNTZIXSA-N 453.567 5.942 30 40 JKEB Cc1cccc(C)c1/N=C1\S/C(=C2\C(=O)N(C)c3c(C)cccc32)C(=O)N1c1c(C)cccc1C 2085876 WVXYPLAKVJEZPB-ZWWAJJNPSA-N 481.621 6.384 30 40 JKEB CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C#N)C1 2097897 UVQUNCUHNVLSPK-IBGZPJMESA-N 465.622 7.219 30 40 JKEB COc1ccc(Br)c(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)c1O 3032481 KXIFLOZMLQKSDX-FOKLQQMPSA-N 455.333 5.896 30 40 JKEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1 3262911 BHLWPXDYPYNKJS-NDENLUEZSA-N 499.375 6.162 30 40 JKEB C=CCn1c(S[C@@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)nnc1-c1ccccc1OC 3293068 UQCFCWRDFZFNKN-RUZDIDTESA-N 484.625 6.229 30 40 JKEB Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2cccc(Cl)c2)n1-c1ccccc1 3332862 ZAQQXYLDNGBYCC-UHFFFAOYSA-N 477.977 5.528 30 40 JKEB CCCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 6162096 IBSFCNNUUQDJHE-HHHXNRCGSA-N 488.628 6.117 30 40 JKEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 8426768 ZXVATUGGXIRBMC-URSJWSSJSA-N 485.915 5.348 30 40 JKEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 8715697 LVKQLPKRJPJTMJ-HSZRJFAPSA-N 468.578 6.377 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1 8775585 KKFRRUKWALOBBX-DEOSSOPVSA-N 472.928 5.348 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 8837886 UBYKCJOAHRKFEC-HSZRJFAPSA-N 486.549 5.405 30 40 JKEB C1=C/C(=N\c2ccc3c(c2)N2CCN=C2S3)C=C2C1=N[C@]13CCCC[C@H]1CC1=C(CCCC1)N23 8951163 YEKQMOWNYIAEQQ-DCESVJPSSA-N 467.642 6.369 30 40 JKEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccs1 9057771 IOMUMDUWNGQKCT-CRYYWNKWSA-N 490.556 5.653 30 40 JKEB COc1ccc(-n2c(N/N=C/c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 9144794 GFJJEVLTWNTKFU-UVHMKAGCSA-N 495.004 5.407 30 40 JKEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1cccnc1)c1ccccc1 9411512 QMSRBNRETUAXDH-FQEVSTJZSA-N 486.578 5.008 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=N/Nc3nnc(-c4ccc(C)c(C)c4)c4ccccc34)c2C)c(C)c1 12524275 QNNDXKFQKLSXFL-KCSSXMTESA-N 473.624 7.384 30 40 JKEB N#CCCn1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(-c2ccccc2)n1 12558299 ZAOOTJWTMHVREW-UHFFFAOYSA-N 489.629 7.272 30 40 JKEB N#C[C@H](C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccccc2n1Cc1ccccc1 12575651 GGRZGAWPBQCBFZ-GOSISDBHSA-N 450.325 5.647 30 40 JKEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2Cl)c(C)c1 12652291 CCONMAXCCIJBOY-YDZHTSKRSA-N 458.927 5.112 30 40 JKEB C=CCn1c(SCC(=O)[C@@H](C#N)c2ccccc2)nc2scc(-c3ccc(C)cc3)c2c1=O 13150291 UCFQPLDIFIWDFB-FQEVSTJZSA-N 471.607 5.588 30 40 JKEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)cc3)C1=O)S2 13285672 UWOQNFXCKQYEIM-GZCDXWOBSA-N 487.650 6.799 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 13553020 WXTQMLBTFKMODH-OAQYLSRUSA-N 452.894 5.208 30 40 JKEB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl 14276457 CWKLAQALAWEIMR-CQSZACIVSA-N 476.067 5.950 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccc(Cl)c([N+](=O)[O-])c1 14356980 QUJJNBJJUVVSBX-JXMROGBWSA-N 487.899 5.768 30 40 JKEB CCCCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1 16741962 UHECEFUCLBYUNP-SANMLTNESA-N 485.536 6.373 30 40 JKEB C/C(=N\N(CCCCN(/N=C(\C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 17417782 GXMHQWLRHZPXTR-SWMYPXFDSA-N 474.652 7.628 30 40 JKEB COc1cc2c(c(OC)c1)[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 18200346 LVGNBAZWTHWUOI-DEOSSOPVSA-N 463.618 6.569 30 40 JKEB C=CCn1c(CSc2ccc(C)cc2)nnc1S[C@@H](C)C(=O)Nc1nc2ccc(C)cc2s1 28284656 XMMHQFYXLNGIOO-KRWDZBQOSA-N 495.699 6.102 30 40 JKEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)ccc2OCc2ccccc2Cl)cc1 33397827 GNVJSHBNENTNSO-FMCGGJTJSA-N 460.715 6.036 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Br)cc1 35078131 CUYLECJUSNAVET-NDENLUEZSA-N 470.367 5.887 30 40 JKEB Cc1ccc(Sc2ccc(/C=C3\S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)cc1 59137844 SAEGTDVXGNWMHV-WHQHWOLESA-N 496.657 7.412 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc4ccccc4c3)c2-c2ccccc2)cc1 59427652 GDDDBCFQOQIIRU-PPFNPFNJSA-N 493.566 8.623 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3ccc(Br)cc3)nc2-c2ccccc2)cc1 59463663 AMBFWTHATXKGMF-ZVHZXABRSA-N 464.344 6.898 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccccc4C(=O)OC)o3)C(=O)N=C2S1 100755628 WELHJEPTFGNRNJ-BTSLSPDOSA-N 478.574 5.713 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(Br)cc1 101226023 NOBWNHPDKWDQJK-WDIQAHRZSA-N 488.432 5.618 30 40 JKEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102496385 BQZJMIZHUIKBCL-SBXHHDGASA-N 484.577 5.938 30 40 JKEB CCCCCCCCCCCCCCCc1c(N[C@@](C)(CC)[PH](=O)O)c(=O)n(C)n1C 104192262 JRIZPGDZGMBFIZ-XMMPIXPASA-N 457.640 6.363 30 40 JKEB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O 118936146 COCUESNLFPKATM-RHRWVWGLSA-N 454.611 5.883 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)[C@]12C=CC(=O)[C@@H]1[C@H]1C=C[C@H]2CC1 118936620 GKZJKWBFGVSZTM-UNAIGEMISA-N 474.641 5.768 30 40 JKEB O=C1/C(=C/c2ccc(Cl)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1c1ccccc1 226516160 RPMUTOICZYRABY-SUYVZSCBSA-N 452.366 6.504 30 40 JKEB Cc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccc5c(c4)OCO5)CC3)c3ccccc32)cc1 226758970 DVWVHUFWUVUVRW-HYOGKJQXSA-N 467.569 5.103 30 40 JKEB CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)SC1=Nc1ccccc1 260562579 APSWNCKMGBMYBA-OPIPRYROSA-N 461.675 7.120 30 40 JKEB CCCCCCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 408539625 IVXZZSLMGCVXCT-UHFFFAOYSA-N 472.025 6.399 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl 408540192 OJTZQXKREDAYJY-RGEXLXHISA-N 489.399 6.399 30 40 JKEB CCN(CC)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)cc1 408543104 OXICSGAXLKVSHL-WEMUVCOSSA-N 499.655 6.497 30 40 JKEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N\N=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)o2)c1 408718277 HERIXELBYYTHCC-RSKRUZOQSA-N 499.266 6.783 30 40 JKEB CCN(CC)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 408766372 CRNIYQKIULHZGY-PCLIKHOPSA-N 471.386 6.296 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1cccc(C)c1 408782118 VYYIOCLCKHNUJH-PCLIKHOPSA-N 496.563 5.286 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc2ccccc12 408793809 GSWUNSDFPFVFEP-NDEPHWFRSA-N 487.555 6.160 30 40 JKEB CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(C=C2C(=O)c3ccccc3C2=O)c1Cl 408815760 RZUHRBSJIKHUND-UHFFFAOYSA-N 456.281 5.969 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC(=O)O 408878685 AHOQFJPBYYCYLK-YPRVEJFFSA-N 498.576 5.625 30 40 JKEB COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCc1ccccc1Cl 408892514 BUNDKDBDJALURA-XKZIYDEJSA-N 485.392 6.473 30 40 JKEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3c(OCc4ccccc4C#N)ccc4ccccc34)C2=O)cc1 408901298 WYCOLEYUCCLHPV-WGOQTCKBSA-N 487.515 5.265 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1Br 409017241 FJETZFONDSGGBT-GMROUXNLSA-N 473.186 5.058 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2Cl)cc1 409065005 KBGOQFHITPJEHE-IPBVOBEMSA-N 498.288 7.254 30 40 JKEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(Cl)c2)C2=C1CC(C)(C)CC2=O 409067729 QYSQEFQBMJNYDF-UHFFFAOYSA-N 486.008 5.509 30 40 JKEB O=[N+]([O-])c1cccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1 409074716 VAIPEVDEICHDSD-BRJLIKDPSA-N 460.368 5.547 30 40 JKEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)ccc1OCc1ccc2ccccc2c1 409105998 LYSCGGSRJRYUIW-VULFUBBASA-N 477.318 5.931 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])ccc3Sc3ccccc3)c2C#N)C1 409119539 UILGDTGOAOXIFF-CTOFZRSPSA-N 475.639 7.581 30 40 JKEB CCc1ccc(/N=C2/S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)cc1 409168137 KNTXJTYSFMULBK-GAGNVJRZSA-N 466.946 6.094 30 40 JKEB Fc1cccc(Cn2ccc3cc(/C=N/c4ccccc4I)ccc32)c1 409231293 JRNMUPWWQAUNRD-AFUMVMLFSA-N 454.286 6.184 30 40 JKEB COc1cc(Cl)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409292370 GKGGLOHLCGIPJH-UHFFFAOYSA-N 478.774 5.009 30 40 JKEB COc1cc(N2CCCC2)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409305812 OLNPXKHOHCVRAX-UHFFFAOYSA-N 492.501 5.573 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC 409309018 ACFLSXYWMXLIFL-UHFFFAOYSA-N 478.774 5.054 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C 409327865 XIIGWCROBQRXJM-UHFFFAOYSA-N 470.411 5.809 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4)o3)c2C#N)C1 409351860 XCSKCXIKKUCYSK-HNNXBMFYSA-N 482.631 5.464 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccc(C)cc3)cc2)ccc1OCc1ccc(C(=O)O)o1 409386760 XJIJFQOIIQHOQP-LQKURTRISA-N 457.482 6.417 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1C 1531264973 PEXGLDFIMRVDFE-DCMOEJRUSA-N 481.438 5.853 30 40 JKEB C=CCn1c(C)c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531333415 ODKJPONCABCBAM-CVKSISIWSA-N 463.379 5.443 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 716172 BEBMLLNZJUDSIT-RUZDIDTESA-N 496.003 5.705 30 40 JKEB COc1cccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1 718259 DYSRQKPJDLJHSR-DFXYEROKSA-N 496.563 5.461 30 40 JKEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 1243471 JCIFIPWLCNEAJY-SFHVURJKSA-N 475.035 5.370 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c(C)[nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cc1 1423447 JDLDEVJUHIOLNN-SANMLTNESA-N 484.527 5.445 30 40 JKEB C=C(C)Cn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2339137 WQHVHDFXUSTGFH-UHFFFAOYSA-N 465.663 5.205 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)ccc1OC 2427579 NHBDPPZTGICUBS-UHFFFAOYSA-N 469.589 5.879 30 40 JKEB CCOC(=O)c1cnc(SCc2ccccc2)nc1[C@@H](C#N)c1nc(-c2ccc(C)cc2)cs1 3189987 VXZIKLZSYIXWJD-HXUWFJFHSA-N 486.622 6.033 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Cl)c1O 3668604 GPDMUHDHUZRHRG-BNUIPMERSA-N 450.947 6.253 30 40 JKEB CCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 4062033 AVSRLLBHJAPKNM-HHHXNRCGSA-N 489.612 5.831 30 40 JKEB CC1CCC2(CC1)/C(=N/c1ccc(Cl)cc1)NC(=S)N2c1ccc(Br)cc1 8445544 RKCMMHUQEOVZLL-UHFFFAOYSA-N 462.844 6.476 30 40 JKEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccccc1Cl 9197188 AEWYTMHZBNJTBE-LUOAPIJWSA-N 484.210 7.012 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N\c1ccc(N2CCOCC2)cc1 9261583 YVCHDNNHVYFMMO-XJBRANNNSA-N 484.581 5.279 30 40 JKEB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)O/C(=N/C1CCCCC1)NC1CCCCC1 9354539 GUZZHLOBAZNQQO-UHFFFAOYSA-N 489.616 5.370 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4cccc(OC)c4)c3C)C2=O)c2cc(OC)ccc21 9421943 FRNNNASSSUUWMG-VULFUBBASA-N 483.520 5.822 30 40 JKEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C)o3)cc2)c1 9461849 CYZUHYVCOBZQQF-MHZLTWQESA-N 494.547 5.649 30 40 JKEB N#Cc1cccc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)c1 12136670 MIOAOWYZKPGOJT-UHFFFAOYSA-N 457.525 5.436 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 12193679 XGNXMTGVVIRLCN-AOYPEHQESA-N 475.386 6.565 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@@H]1[C@H](c1ccccc1)C(C#N)C#N 12285129 URNZCJCKIPIAAL-LEWJYISDSA-N 490.386 5.358 30 40 JKEB N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCC2 14269960 PPBWWOVLGBAJTE-UHFFFAOYSA-N 462.383 5.802 30 40 JKEB Fc1cnc(N/N=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)nc1N1CCOCC1 15228753 NLEFPFBEAXTUKI-WCMJOSRZSA-N 480.547 5.055 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3O)S2)c(C)c1 59459405 WHMNGQARGKJBFY-QPEQYQDCSA-N 498.196 5.131 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(N(C)C)cc1 59566850 COCNGNXOXYYQAN-BKUYFWCQSA-N 485.440 6.359 30 40 JKEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)c4ccc(C)cc4)CC3)c(Cl)ccc2s1 72230170 NCWYQNDQDZCQFO-WGOQTCKBSA-N 456.015 5.418 30 40 JKEB C[C@H]1CCC[C@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@@H](C)CCC[C@H]1C 97945000 ZUOJLKWOJPKGHI-XDQVBPFNSA-N 480.440 5.107 30 40 JKEB O=C(Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F 97993338 MYYWLYCXXRTIRU-UHFFFAOYSA-N 487.265 6.517 30 40 JKEB Cc1ccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc23)cc1 100138481 IZFQTXSELLYSOG-MUFRIFMGSA-N 455.966 7.986 30 40 JKEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OCC 101015159 FCRSZSWBAMRKOA-NXLNCYEBSA-N 479.664 5.887 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)c1 102690404 HTJFCOWKUPDTMB-HOGKFDNTSA-N 490.968 5.893 30 40 JKEB O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 104096774 IPHUEZPCKZBAPG-NHFXJNLRSA-N 452.825 5.014 30 40 JKEB Cc1ccc(C(=O)Oc2cccc([C@H]3C4=C(O)CC(C)(C)CC4=NC4=C3C(=O)c3ccccc34)c2)cc1 104147469 IUJKTLAIBQQJFF-SANMLTNESA-N 489.571 6.992 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC 205679572 YSFPQRYJYCFUCM-XDHOZWIPSA-N 474.922 5.448 30 40 JKEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(Br)c(Cl)c3)c3ccccc32)c1 408542347 KZFMCLJGJRCXNC-UVHMKAGCSA-N 481.777 6.643 30 40 JKEB Cc1nnc(S[C@@H](C[N+](=O)[O-])c2ccc(OCc3ccccc3C#N)cc2)n1-c1ccc(F)cc1 408570614 LOESYHIWRFMUOU-DEOSSOPVSA-N 489.532 5.276 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1 408661385 MOFOIKUNBDFZPD-UHFFFAOYSA-N 470.585 6.481 30 40 JKEB O=C1Nc2ccccc2Oc2ccc(/N=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)cc21 408721767 YHTDTXDTUYGMIM-LGJNPRDNSA-N 459.845 6.617 30 40 JKEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1ccc(OCc2cccc3ccccc23)cc1 408753897 RLUXUQBLQPLBQB-PCLIKHOPSA-N 470.981 6.964 30 40 JKEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1 408860343 ZFRCBRZBFBJVJR-HDAUWUOCSA-N 478.614 5.811 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccccc1 408869627 QDKMUQXSTJUPEI-YCVUHLAASA-N 487.581 7.038 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N\c1cc(C)ccc1C 408906389 JAXRZPIVTDAKPH-PIINERKHSA-N 487.581 6.415 30 40 JKEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCc1cccc2ccccc12 408914803 ZABFXVWBMDHBRT-MWLSYYOVSA-N 468.513 5.905 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Cl)c1OCc1ccc(Cl)cc1 408918855 PTRFHQQIPABCBY-IQONLBCLSA-N 485.367 5.112 30 40 JKEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cc([N+](=O)[O-])cc(Br)c1O 408964410 GSWXMOQOXMTNSG-LFYBBSHMSA-N 489.134 5.261 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cccc(Cl)c4C)c3C)S2)cc1 408965264 JRQLSPTUSWWEHA-LPYMAVHISA-N 451.979 5.956 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(C(=O)O)cc2)C2=C1CCCC2=O 409041581 AQOHAGWTQLYWFA-UHFFFAOYSA-N 471.553 5.397 30 40 JKEB CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 409056169 GKZOXRWTBSAGNI-ODLFYWEKSA-N 461.370 6.280 30 40 JKEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cn(Cc2ccccc2F)c2ccccc12 409074452 ZPCFNFWGIKUCSH-KVSWJAHQSA-N 456.399 6.202 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OCc1cccc(Cl)c1 409082849 TUGBZXNUUJXRRH-MOSHPQCFSA-N 468.734 6.026 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cccc([N+](=O)[O-])c3)c2C(=O)NCc2ccco2)C1 409090639 MSHIWPABMBCMIQ-PZLUAEMBSA-N 465.575 6.081 30 40 JKEB CC(C)n1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409090730 OAXPIVYCEFNNQE-NXFITDAQSA-N 497.708 8.438 30 40 JKEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409096573 LLGLWBWRULGYOY-HYARGMPZSA-N 480.383 6.404 30 40 JKEB Brc1ccc(COc2ccc(/C=N/c3ccc4ncccc4c3)cc2)c(Br)c1 409187135 MOLWUWGDETWKCE-MZJWZYIUSA-N 496.202 7.089 30 40 JKEB Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1 409200882 JYVXTFWLPAOWKQ-YDZHTSKRSA-N 464.768 5.929 30 40 JKEB COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCc1ccccc1Cl 409212387 QXVLDNPPRZZDEE-LGJNPRDNSA-N 458.783 7.058 30 40 JKEB Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)c1 409246532 CMDLZQSHYLWGIV-YDZHTSKRSA-N 470.598 5.307 30 40 JKEB CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409281886 NJGUPQNAFUOIID-UHFFFAOYSA-N 480.490 5.429 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(O)cc2)c1C 409334122 RYERJODCCRQNMK-OAHLLOKOSA-N 493.405 5.668 30 40 JKEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 409404616 DYJCQLWADWLCJR-LKSLQULUSA-N 499.998 5.468 30 40 JKEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 1531297244 SJOYGICCDROICN-XIXVAHAYSA-N 492.801 5.615 30 40 JKEB CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C(\O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C 2049238384 OGQSCKVJUCZPJK-MLOHCYAFSA-N 490.772 9.256 30 40 JKEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 781688 YCVQUWNUZAKVLP-FNZWTVRRSA-N 473.569 5.992 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(C)C)[C@@H]3c2cccc(OC)c2)cc1 1102626 SOPSKBAREVMQFC-YKGWIAGDSA-N 496.607 6.260 30 40 JKEB CCCCCCCSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@@H](C(C)C)C4 1830086 UIUUJINELMTZHY-OAHLLOKOSA-N 450.699 6.221 30 40 JKEB CCCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)C1=O 2100444 WTAMVYVXLRLBFO-OZXSUGGESA-N 464.009 5.477 30 40 JKEB biogenic CCCCCCCCCOC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12 2151188 HHHLULUHBGEEKM-AMGAHSPLSA-N 466.659 5.999 30 40 JKEB biogenic Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 2151343 IXVXOSWQTPVOKF-VWLOTQADSA-N 468.984 6.313 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2704107 GLRHYSAMQVHUIM-AREMUKBSSA-N 481.504 5.140 30 40 JKEB N#CCCc1cccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c1 2799730 QRSUNBAGYYUWGE-UHFFFAOYSA-N 468.504 5.448 30 40 JKEB Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 3068852 NVBMAAYHBULDEX-MZJWZYIUSA-N 457.873 7.375 30 40 JKEB N#Cc1c(NC(=O)CCCCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2 4195895 MGNLNWOYSVYUKC-UHFFFAOYSA-N 466.632 5.448 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 6246080 MVWOKYZEMDAHRL-UHFFFAOYSA-N 461.417 8.195 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc(Cl)cc1 8820913 BPZDGHOWNUZXBY-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccs1 9057637 IXPOBCVUTCJUTR-OLILMLBXSA-N 488.628 7.368 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2F)cc1 9089316 FBLGYGCUYQJUFI-OAQYLSRUSA-N 455.407 5.936 30 40 JKEB CCOc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nnc2-c2ccccc2OC)cc1 9283837 MEBWQXZUGXGIRQ-UHFFFAOYSA-N 491.598 5.006 30 40 JKEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 9374542 RQIXNEJKCOSJME-SIBVEZHUSA-N 499.611 5.173 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)O)[C@@H]2c1ccc(C(C)(C)C)cc1 9424601 OZRYRMPNFHITFC-HHHXNRCGSA-N 474.601 5.992 30 40 JKEB COc1ccccc1C(=O)Nc1c(C#N)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 9730803 JOCUQHSIHUYJRU-UHFFFAOYSA-N 461.546 6.763 30 40 JKEB CC[C@H]1CN=C(Nc2ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)cc2)S1 9768075 BQYODPVXCXBYHV-UXZSZYKQSA-N 484.650 6.790 30 40 JKEB CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 12349904 DVLLZHNLKTVYJU-WHLCRQNOSA-N 488.653 6.570 30 40 JKEB CCOc1ccc(/N=C2/Sc3nc4cc(C)c(C)cc4cc3CN2Cc2ccc3c(c2)OCO3)cc1 12879963 AGLYXJGJMFZOIV-QVIHXGFCSA-N 497.620 6.775 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(N(CC)CCO)cc1C 13286338 PZDKYEUIJOLFMG-SCMILFJUSA-N 496.702 5.588 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@H]2c1cccs1 14606475 LRCBVSUGHYQZMG-SANMLTNESA-N 463.647 5.813 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2cn(Cc3ccccc3)c3ccccc23)sc2c1CCCC2 16487688 IWIRFBLOHIXDBS-MZFJOGFUSA-N 489.644 7.633 30 40 JKEB O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)N(c2ccc(O)cc2)C1=O)Nc1ccc(F)cc1 16713018 GWGVHXKBNLUFGJ-NLIPWEDLSA-N 488.544 5.064 30 40 JKEB CC/C(=N\c1cc(Cl)ccc1O)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 17147194 XPPFAUKUJLBRAS-OPEKNORGSA-N 466.872 6.096 30 40 JKEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 18067609 IWWUYCPWIQTPEC-VWLOTQADSA-N 460.574 5.255 30 40 JKEB Cc1cc(C)nc(N/C(=N/C(=O)N2c3ccccc3Sc3ccccc32)Nc2ccccc2)n1 18165195 RYLRKPUFUBTETO-UHFFFAOYSA-N 466.570 6.396 30 40 JKEB N#CC1(C#N)[C@@H](c2cccc3ccccc23)[C@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]21 22611778 XTQODOIVMNUMQX-PKZQBKLLSA-N 485.974 6.903 30 40 JKEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)c2C#N)C1 22704779 ZLJCUTKJWJSMTQ-VIFPVBQESA-N 468.829 5.287 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cccc(F)c1)[C@@H]2c1ccc(F)cc1 30823040 GIZPMMDILFINGJ-MUUNZHRXSA-N 487.550 6.220 30 40 JKEB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C 32957657 MMZGZGQBZDRLTB-UQGWDDBZSA-N 475.976 5.271 30 40 JKEB Brc1ccc(/N=C(/Nc2ccc(Br)cc2)c2cccc3ccccc23)cc1 33450106 CDZJOGWNPNDLDK-UHFFFAOYSA-N 480.203 7.555 30 40 JKEB CC/N=C1\S/C(=C\c2ccc(OCc3cccc(C)c3)c(Br)c2)C(=O)N1CC 59104253 CDCRNAJAQBZFQA-AQWOHROKSA-N 459.409 5.649 30 40 JKEB CCCCCCCc1ccc(/C=C/c2nc(-c3ccc(C4CCC(CCCCC)CC4)cc3)no2)cc1 97959158 ZDSKSSQZSKYLML-LGUFXXKBSA-N 498.755 10.274 30 40 JKEB COc1ccc(-c2csc(N3N=C(C)[C@H]([C@@H](c4ccc(Cl)cc4)C(C#N)C#N)C3=O)n2)cc1 100006145 NFAJWLHQVZRVDI-YADHBBJMSA-N 475.961 5.258 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)C(=O)Nc1nccs1 100097382 HTBUIXOWGCPVIR-MIDUAYCOSA-N 459.021 6.276 30 40 JKEB CCCCCCCCOc1cc(C(C)(C)CC)c(OCCCCCCCC)cc1C(C)(C)CC 100271160 KXSIYNASVRUUQO-UHFFFAOYSA-N 474.814 10.540 30 40 JKEB N#Cc1c(-c2ccccc2)cn(Cc2ccc(Cl)cc2Cl)c1/N=C/c1ccc(Cl)cc1 100328560 FGDKIYOKSWWRBV-AMVVHIIESA-N 464.783 7.786 30 40 JKEB CC(=O)/C(=N/Nc1ccc(Cl)cc1)N(/C(=N\Nc1ccc(Cl)cc1)C(C)=O)C(C)(C)C 100383881 JLDULZCOAMVJMZ-IUWSMASESA-N 462.381 5.423 30 40 JKEB CCCCc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 100822453 YFMIEVXTTCNVSB-QLYXXIJNSA-N 450.585 5.461 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3)cc2)c1 102708700 XLNSPMXXCLIZQW-DFXXOVSGSA-N 490.559 5.591 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 102861685 PUANGZHISMKGFN-IAMBOQNYSA-N 458.514 5.679 30 40 JKEB Cc1ccc(Cl)cc1NC1=C/C(=N/S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2C1=O 103321181 RGTNEHBYTHTZDL-KRUMMXJUSA-N 493.028 6.316 30 40 JKEB N=C(/N=C(\N)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 104817258 XSJGLPXVMJDYCC-UHFFFAOYSA-N 465.213 5.108 30 40 JKEB Cc1ccc(CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 106706946 LKSVDPNMFIERCI-DICXZTSXSA-N 477.589 6.415 30 40 JKEB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccc(C)cc4)cc3)S2)cc1 110701946 HSIWYCSFEVVDQD-NLRVBDNBSA-N 471.626 6.312 30 40 JKEB CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]21C 118926903 JBNKMIVUWXRCOY-IFKBYSNRSA-N 484.765 8.119 30 40 JKEB C=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CC[C@@H](O)C[C@@H](C)C(=C)I 139022767 BATPHVGPKRJKIK-OAOYMFHYSA-N 478.411 5.186 30 40 JKEB in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2Cl)cc1 226031002 HJJGFSKIQQMAQA-UHFFFAOYSA-N 494.016 5.033 30 40 JKEB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)C2CCCCC2)c(C)c1 226042878 PLDLLGMJPSUXTG-UHFFFAOYSA-N 479.646 5.129 30 40 JKEB C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3[C@@](C)(C(=O)O)[C@@H](O)CC[C@@]43C)[C@H]2[C@@H]1C 256013327 YIMHGPSYDOGBPI-IUBXIKROSA-N 470.694 6.269 30 40 JKEB biogenic,in-vitro CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCc1ccccc1 408532376 URWRZHVCUICBJR-JCMHNJIXSA-N 464.974 6.209 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(C)c1OCc1ccc(Br)cc1 408844989 JIJDJAJMKIAJFX-MYKKPKGFSA-N 455.312 5.394 30 40 JKEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C)cc1 408886395 GTBBJVLIBVFRAK-WYMPLXKRSA-N 470.869 5.498 30 40 JKEB COCCCN1C2=C(C(=O)CCC2)C(c2cn(Cc3ccccc3)c3ccccc23)C2=C1CCCC2=O 408899838 WCZXIDNPMAQTCF-UHFFFAOYSA-N 494.635 6.140 30 40 JKEB CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1cc(C)ccc1C 408906324 IJTFBFOTYQMCGF-UXTWZOPHSA-N 461.381 5.404 30 40 JKEB CCOc1ccc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc1OCC 408942217 YFHBRGJMKLLKQO-UEWURZGNSA-N 452.598 7.370 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1O[C@@H](C)CC 408963609 CTAJTXOZBOGSJM-NPRIEWAGSA-N 489.435 6.225 30 40 JKEB Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409064417 DIUQRKXPOKDYAL-NKDOTSDESA-N 455.583 5.640 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(Sc4ccc(Cl)cc4)o3)c2C#N)C1 409083308 SJUPZJSRYDYCJS-PJAVDKHJSA-N 455.048 7.919 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1ccccc1F 409085918 PCYLZOSTEIFPNR-KQWNVCNZSA-N 457.501 5.876 30 40 JKEB O=[N+]([O-])c1ccc(Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)cc1 409108394 XJDFWYDZXYZDIN-KKMKTNMSSA-N 483.406 5.971 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccccc2)N(CCc2ccccc2)C1=O 409108400 XLDVTAFQLPNREI-CLFKIUQGSA-N 463.002 6.585 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(Sc4ccccc4)c([N+](=O)[O-])c3)c2C#N)C1 409111542 JGLHOGUNIVZCGO-GBYSFBBLSA-N 475.639 7.581 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409211769 MZBZXFRTMCDYIH-CHNNLWIBSA-N 481.618 5.110 30 40 JKEB CCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1 409218234 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GTOMRUVXHAYDFH-HFJWLAOPSA-N 461.396 6.361 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1 1531259192 WTIYCPCIJSLJOL-FYHAJLKWSA-N 453.384 5.155 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3cccs3)sc2c1 703126 IBJKWQZBLFIJGN-QFIPXVFZSA-N 486.574 6.504 30 40 JKEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(OC)c(Br)c3)C(=O)N2CC)cc1 1011902 BWZZYCZNIHZRHE-XMFNYGHISA-N 461.381 5.480 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)c1 2119705 UNIXXDUPRGPNDU-NVNXTCNLSA-N 482.197 5.426 30 40 JKEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)s1 2758816 ASSLBUKUFWCBLD-SIBVEZHUSA-N 497.682 5.723 30 40 JKEB O=C(Nc1cc(C(F)(F)F)ccc1OCC(F)(F)C(F)F)c1ccccc1Br 3082696 UINCZYDXQIVEFI-UHFFFAOYSA-N 474.170 5.999 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl 3271473 WLSIADPIJKBMCC-UHFFFAOYSA-N 477.417 5.643 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OCC 3769427 RKPQMDQQWNBZRH-YBFXNURJSA-N 498.815 6.847 30 40 JKEB CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3c(F)cccc3Cl)n2)cc1 6090117 XRZHIBFQAFJNEM-UHFFFAOYSA-N 474.988 7.771 30 40 JKEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)[N+](C)(C)CC3)OCO2 8817008 MHEZYHZZFQRPBU-OGTRGCDNSA-N 494.696 6.866 30 40 JKEB biogenic C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccc1Br 9057295 ROOYDFMSJJGBTP-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB C/N=C(/S)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1 9096707 WOGKVVIRZFPLLF-INIZCTEOSA-N 453.203 5.278 30 40 JKEB aggregator Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(C(=O)OC(C)C)cc1 9196685 VZEVVEYQLBBIDC-UVHMKAGCSA-N 458.389 6.090 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9275322 PSYKJRZYZGYDDF-AREMUKBSSA-N 470.569 5.772 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1cc2cccc(OC)c2o1 9305362 SJNIBWIXSSHEHT-UHFFFAOYSA-N 466.588 5.339 30 40 JKEB Cc1c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 9763502 ZWMZGMCXTANNDB-ZVHZXABRSA-N 466.928 5.620 30 40 JKEB C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(I)cc1 13303311 OEAMEZUSJFZQIF-OGLMXYFKSA-N 490.348 6.251 30 40 JKEB CSc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 13881590 HWWNMQXZLOJPPW-GZAOZUBMSA-N 460.580 5.911 30 40 JKEB COc1cc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 14361262 RJAFTHFIGKOBER-CPXXKEMWSA-N 499.826 5.665 30 40 JKEB CC[C@H](/C(O)=N/C(=N\c1ccc(OCc2ccccc2)cc1)Nc1nc(C)cc(C)n1)c1ccccc1 17147165 GWQIXCUTDMFXFZ-MHZLTWQESA-N 493.611 6.922 30 40 JKEB CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 18179036 FXSPQBKMVCLQSK-JOCHJYFZSA-N 480.952 5.194 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)C[C@@H](c4cccs4)C2)[C@@H]3c2ccc(Cl)cc2)cc1 18196221 ORADHSBJPVUNJN-AFMDSPMNSA-N 486.040 7.162 30 40 JKEB O=C1CCCC2=C1[C@H](c1ccc(Oc3ccccc3)cc1)c1c([nH]c(N3CCCCC3)nc1=O)N2 19820026 VQAPBTUSZWAVOW-QHCPKHFHSA-N 468.557 5.117 30 40 JKEB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 22246176 CKKFOEUOEVBLQA-UHFFFAOYSA-N 463.378 6.624 30 40 JKEB CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(N(C)C)cc1 97951427 OZKNKFSAIMARQX-MUUNZHRXSA-N 484.725 7.518 30 40 JKEB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1c3ccccc3C2(/C=N\c2ccccc2)c2ccccc21 100038037 LGVWGRGISXMAHR-XWUBDNNMSA-N 454.529 5.640 30 40 JKEB CC(C)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 100081786 YJMPIPXLUUBHJB-PPOKSSTKSA-N 475.035 9.339 30 40 JKEB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1/N=C/c1c(O)ccc2oc3c(c12)CCCC3 100210283 ZTWMMNISFPNCHJ-IPPBACCNSA-N 473.594 7.290 30 40 JKEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)Oc1cccc(C(F)(F)F)c1 100918519 FGCQTVQPHDUEQG-UHFFFAOYSA-N 467.234 6.353 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 102493335 GNERAGMQUSLPQX-HOGKFDNTSA-N 458.514 5.679 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 104230146 YNBIORGPLMXQAQ-CJJGVWJISA-N 493.644 5.786 30 40 JKEB COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)/N=C/c1ccccc1 199689124 IVIZWLLGZVFPJW-NGQJREMFSA-N 499.614 5.927 30 40 JKEB in-vitro N#Cc1c(/N=C/c2cc(Br)c(O)cc2O)oc(-c2ccccc2)c1-c1ccccc1 408719997 USHKOLAMAJJKRR-MZJWZYIUSA-N 459.299 6.410 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccccc2C(=O)O)o1 408720477 QXSJKIFGEWTIPA-MUUNZHRXSA-N 463.533 7.108 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br 408738129 PCVKHMXQOZIJHZ-WYMPLXKRSA-N 496.277 5.162 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 408738713 MYSJUFFJIJBTIS-XKZIYDEJSA-N 479.945 6.027 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(Cl)cc2)c1C 408792278 AJWAIYRMLHGJLH-HSZRJFAPSA-N 458.945 5.489 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)S/C1=N\c1cc(C)ccc1C 408911667 NMWOEXSSHVFFAP-PIINERKHSA-N 459.615 6.343 30 40 JKEB Cc1ccc(-c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 408977119 VHCTVVDTYVZSIU-ZVHZXABRSA-N 459.487 6.048 30 40 JKEB COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)c1 409015146 NYMSQYGUEIYRDX-STBIYBPSSA-N 476.642 7.044 30 40 JKEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3cccc(Br)c3)c2C)c1C#N 409063792 NIXUYHKGXLKRQZ-BRJLIKDPSA-N 452.356 5.024 30 40 JKEB O=C1CCCC2=C1C(c1ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c1)C1=C(CCCC1=O)N2 409065966 JNJWVVBSNRGEAA-UHFFFAOYSA-N 477.944 5.318 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3c[nH]c4ccccc34)c2C(=O)Nc2ccccc2)C1 409077446 DZKNKPVWXJSDON-IBXYZLMUSA-N 455.627 7.383 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(Cl)cc3Cl)c2C(=O)Nc2ccccc2)C1 409084639 WXXQRBVJDLHFRK-AZGMEOBCSA-N 485.480 8.209 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)c1 409088683 XJCMBVQUSOEBRI-MQRLXVCBSA-N 460.599 6.958 30 40 JKEB CSc1cccc(/N=C2/S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)c1 409172607 DLGBERBESZJSIZ-RDQSSUSYSA-N 484.986 6.254 30 40 JKEB N#Cc1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409186359 AWEXGXWMFXVLJF-DHRITJCHSA-N 470.164 6.413 30 40 JKEB COC(=O)c1ccccc1-c1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)o1 409190064 VMUXGWCAHKKCET-MUFRIFMGSA-N 485.565 6.071 30 40 JKEB CCOC(=O)c1ccc(/N=C/c2ccc(Sc3n[nH]c(-c4ccccc4)n3)c([N+](=O)[O-])c2)cc1 409190973 XKDAYYXWEYWALE-MFKUBSTISA-N 473.514 5.458 30 40 JKEB COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCc1ccccc1 409209444 HAMKITBMMNCWAE-AFUMVMLFSA-N 471.338 6.246 30 40 JKEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 409211254 MRSLHRCTTTZEDG-AFUMVMLFSA-N 453.336 5.534 30 40 JKEB CCn1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409275384 JAACDWDCVFXHNM-UHFFFAOYSA-N 451.368 5.448 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(OCC)c1 409323828 PQWBQMLDZWBUBU-INIZCTEOSA-N 486.410 5.570 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)cc1OCC 409326755 NQLZRTYEMQMEPF-UHFFFAOYSA-N 472.383 5.181 30 40 JKEB C=CCn1c(C)c(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)c2ccccc21 409354844 BNLZXSPCLGGGAR-QXUDOOCXSA-N 469.588 8.302 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(F)cc1 409358364 FCBOHDFSAUAPAT-UHFFFAOYSA-N 497.448 6.074 30 40 JKEB C=CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(OC)cc1 409358717 MXZFAZWSSYAHRI-UHFFFAOYSA-N 468.667 5.726 30 40 JKEB Brc1cccc(N=C2NCCCCCCOc3ccccc3Oc3ncccc32)c1 643570565 JLHBWDCHFVKAJV-UHFFFAOYSA-N 466.379 6.257 30 40 JKEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccncc1 1531136143 VGUWBLAVXLDINL-VYYCAZPPSA-N 478.394 5.141 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)CC 1531319419 RSESQSMXHPINLH-KSXCTLEASA-N 486.410 5.570 30 40 JKEB COC(=O)c1ccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)c(C)c1 1531385497 KMZOQBFJVJDVBJ-STBIYBPSSA-N 463.493 5.301 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccccc3F)sc2c1 703119 DBPRCCOKHQTSGA-HSZRJFAPSA-N 484.508 6.273 30 40 JKEB O=C1/C(=C/c2ccc(F)cc2F)S/C(=N\c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 1004236 QJKHADUKBFNNNX-TVNGNKSQSA-N 480.448 5.231 30 40 JKEB CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3cccc(Br)c3)=C1NC2=O 1797757 UAIGPPDUIIEJDW-UHFFFAOYSA-N 465.372 5.388 30 40 JKEB CCc1ccc(/N=C2\S/C(=C\c3cc(Cl)cc(OC)c3O)C(=O)N2c2ccc(CC)cc2)cc1 2081781 AWKWLEDSRFRPGE-GDXYPYGWSA-N 493.028 6.988 30 40 JKEB Clc1cc(/N=C\c2ccc(Br)cc2)ccc1/N=C/c1ccc(Br)cc1 2170380 MZDIIDUMQOLLCP-UNFIKANMSA-N 476.599 7.366 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)CCC1CCCCC1)C(F)(F)F 2427149 OALWBKKJXKONTM-SANMLTNESA-N 490.566 5.450 30 40 JKEB Sc1nnc(Cc2cccc3ccccc23)n1/N=C/c1sc(Nc2ccccc2)nc1Cl 2644506 BLRLVSZTIQFCSH-AFUMVMLFSA-N 477.018 6.047 30 40 JKEB N#Cc1c(/N=C/c2cc(Br)ccc2OCc2ccccc2)sc2c1CCCC2 3666346 AMOCQRUFQXBLCQ-VULFUBBASA-N 451.389 6.591 30 40 JKEB Cc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4S[C@@]32c2ccccc2)cc1 3772523 BIYMQHDYSXKKFC-PMERELPUSA-N 474.585 6.393 30 40 JKEB Clc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(Cl)c1 4017850 QYVKJFGEPKOHJB-AFUMVMLFSA-N 450.333 6.112 30 40 JKEB CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c(N)c3cc2C1 8416884 XTONUAIYVAXHNC-ZBFHGGJFSA-N 492.714 6.730 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 8440810 JBMABFKKGQDKFN-QHCPKHFHSA-N 465.933 5.890 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(C)o2)cc1C 8771702 LFZDUZIXJJSECQ-QHCPKHFHSA-N 488.565 5.914 30 40 JKEB O=C1/C(=C2\C(=O)c3ccc(Cl)c4c(Br)ccc2c34)Sc2cc3ccccc3cc21 8870398 QDWQXQCYLACLIG-HIXSDJFHSA-N 477.766 7.305 30 40 JKEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(C)cc4)c3C)C2=O)c2cc(OC)ccc21 8993200 UAYQDSZZLQIWJC-VULFUBBASA-N 467.521 6.122 30 40 JKEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCc4ccc([N+](=O)[O-])cc4)nnc3c2CO1 9015842 QUCPZFHXIYVMHW-UHFFFAOYSA-N 486.557 5.396 30 40 JKEB Clc1ccc(COc2cccc(/C=N/NCc3c(Cl)cccc3Cl)c2)c(Cl)c1 9196158 DWBVVKUIAKBWNN-KBKYJPHKSA-N 454.184 7.003 30 40 JKEB O=C(Cn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21)Nc1ccc2c(c1)OCO2 9233939 VDVWRSOQZVJASJ-RPPGKUMJSA-N 469.526 5.064 30 40 JKEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(F)cc1 9846367 KXIDFHIRVSBESJ-PNJMJVHGSA-N 461.562 5.419 30 40 JKEB Cc1c(/C=N/NCc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl 10119155 IOPVYRQQRRTCNY-IPPBACCNSA-N 456.804 7.082 30 40 JKEB Cc1cc(Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)n2c(nc3ccccc32)c1C#N 12660852 UTTHBANOXUAEMW-UHFFFAOYSA-N 493.983 6.115 30 40 JKEB C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1ccc2c(c1)CCCC2 12805372 SGAYZDSHAGTCJM-IBGZPJMESA-N 494.620 5.106 30 40 JKEB CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 13940774 ZPHIGTLLTNNLPV-AQTDBHCXSA-N 474.026 5.889 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 14133371 PYKNIKJAGYZLMV-UHFFFAOYSA-N 456.999 5.298 30 40 JKEB C=CCOc1ccc(Br)cc1/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 14408469 HAOKPDNKPVQVPC-UXHLAJHPSA-N 483.365 7.563 30 40 JKEB COc1ccc(/C=N/NP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1Br 15162270 PKLTYZPZQMMMHV-BUVRLJJBSA-N 489.306 6.264 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 15229518 DORPVYADSSCHFT-HHHXNRCGSA-N 490.644 5.603 30 40 JKEB CC1C/C(=C\c2ccc(N(C)c3ccccc3)cc2)C(=O)/C(=C/c2ccc(N(C)c3ccccc3)cc2)C1 16608305 FBEPEDRHWCCDNP-HJBHGHCOSA-N 498.670 8.688 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCc1cccc2ccccc12 18182373 XEKJWGRDBMGPJY-OCSSWDANSA-N 452.579 6.990 30 40 JKEB CN(C)c1ccc(/C=N/c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 19855641 HRUOTQCITDIMHO-XHLNEMQHSA-N 469.610 5.899 30 40 JKEB O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 19855710 ARFCYRGCADFVHN-MTDXEUNCSA-N 470.550 5.561 30 40 JKEB O=c1[nH]c2ccccc2c2c1[C@H](c1ccc(Cl)cc1)N/C(=N\c1nc3ccccc3s1)N2 22564739 GFZPXETWPHOBQO-FQEVSTJZSA-N 457.946 5.583 30 40 JKEB N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@@H](c1ccco1)N1CCCC1 35671609 RTZBJTJNSYRMJN-DEOSSOPVSA-N 488.975 6.288 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/c3c(-c4cccc([N+](=O)[O-])c4)nc4ccccn34)o2)cc1 59596627 OEHVMMOWFABOFB-OGLMXYFKSA-N 480.480 6.097 30 40 JKEB O=C1/C(=N/Nc2cc(Cl)cc(Cl)c2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 100327153 VRVQJNYJBBWUBA-ZTKZIYFRSA-N 464.274 6.375 30 40 JKEB CCCCCCCCCCCCCOC(=O)CC(=O)OCCCCCCCCCCCCC 101005476 IFPCGPIWUDJDGN-UHFFFAOYSA-N 468.763 9.085 30 40 JKEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@H](C)C3)cc1 101725942 JWIQCUTZYAVHKK-CAUYNWHBSA-N 452.601 6.114 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102524298 YGPLIFMVKJUYLV-AYWGPLOBSA-N 470.550 5.548 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 102771491 QYCZYEHRMLCEJE-WVAYUJLMSA-N 497.576 5.258 30 40 JKEB O=C(C/C(=N\CCC/N=C(\CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 104207898 IJHWWDFVZSRDBB-NTTOWZKBSA-N 486.615 6.901 30 40 JKEB COc1ccc(/C(=N\Nc2ccccc2)[C@@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1 104295222 GHICATZYFRPCNE-ZZUCIALCSA-N 478.548 6.216 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OCC 106783472 OONOXWALDIIOEK-QNGOZBTKSA-N 473.978 5.727 30 40 JKEB CCOc1ccccc1/C=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O 408528245 DQASTLGNTDVGHO-YTFPPIDOSA-N 469.393 7.201 30 40 JKEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC 408573129 SPRULHVVUWMXGC-IBGZPJMESA-N 478.933 5.052 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)c2C#N)C1 408580588 CTNJKOZDKHGXDE-MRXNPFEDSA-N 465.648 5.677 30 40 JKEB C=CCn1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)c2ccccc21 408631388 DPZDFYQROHXMNT-JAIQZWGSSA-N 467.934 5.757 30 40 JKEB CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)ccc1OCc1ccccc1 408726850 VWKZNKMXLGIQOD-KBVAKVRCSA-N 476.532 5.546 30 40 JKEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)cc1OCC 408914975 WJWRGFWQUQSNHH-RSCVCODBSA-N 496.629 5.738 30 40 JKEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccccc1 408915287 ZCVSJWIYUDLWQG-IGWQSVAHSA-N 458.539 5.515 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1O 408941424 WMQQUJDEULEJKU-ZRGLNSHMSA-N 455.514 6.195 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCc4cccc(C)c4)c(OC)c3)S2)cc1 408965362 KQLKPANOBXFUEU-OEAKJJBVSA-N 495.000 6.136 30 40 JKEB CCOc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCc1ccccc1Cl 408977673 FDNDYGIMNNHSEH-UHFFFAOYSA-N 469.972 6.809 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1cccc(C)c1 408983021 JSBNQUUNTBTPFX-ITYLOYPMSA-N 480.564 5.531 30 40 JKEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1 408992831 UQNRGIKZIGHOBM-KFLOGIKRSA-N 464.587 5.565 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 409074987 WDCAMMCWESCNIH-XDHOZWIPSA-N 464.370 6.193 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409093693 AKPNUXRIJGSHSP-ORBVJSQLSA-N 479.842 5.486 30 40 JKEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccccc1F 409154181 MXPAIAFMCJVPDN-ZMOGYAJESA-N 474.513 5.521 30 40 JKEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccccc1C#N 409155345 IKBAPFWJKOBQTH-VULFUBBASA-N 495.560 5.644 30 40 JKEB Cc1cccc(/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)c1C 409198999 AUUGIYOYBFVCKW-IPBVOBEMSA-N 483.273 8.080 30 40 JKEB Cc1ccc(COc2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)cc2)cc1 409287508 VYZVGBMKRNEJPT-UHFFFAOYSA-N 490.401 6.052 30 40 JKEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 409296874 RWSJBYOZZXIUNE-UHFFFAOYSA-N 482.540 5.814 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC 409344304 INHUNGPICPKSFW-XDHOZWIPSA-N 488.428 5.492 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1 524731813 LRBNSKVPCVXSRU-CLVGQAISSA-N 477.516 6.121 30 40 JKEB biogenic C=C(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C 2037879115 VWMISPIIEHLNEB-RJESQKRESA-N 491.455 7.680 30 40 JKEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(I)c1)Nc1ccccc1N2 729487 UHJDUAUZASZCQZ-NPMXOYFQSA-N 498.389 6.332 30 40 JKEB O=C1c2ccc3ccccc3c2CC[C@@H]1[C@@]1([n+]2ccccc2)CCc2c(ccc3ccccc23)C1=O 1664788 CSGLEMRRRXIZBJ-DITALETJSA-N 468.576 6.250 30 40 JKEB N#Cc1ccccc1COc1ccc([C@H]2NN=C(c3ccccc3)S2)cc1I 2052394 MUAVQKPSCQFBBE-QFIPXVFZSA-N 497.361 5.439 30 40 JKEB CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 3043389 OVOCTRDRSWJUQR-MUUNZHRXSA-N 464.521 7.318 30 40 JKEB Cc1ccc(-c2oc(NC(=O)c3cccc([N+](=O)[O-])c3C)c(C#N)c2-c2ccc(C)cc2)cc1 3305398 MBRNNPRDNCBYEC-UHFFFAOYSA-N 451.482 6.571 30 40 JKEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1cc(=O)n2cc(Br)ccc2n1 3406556 MUDZKTUDQHZFRT-UHFFFAOYSA-N 487.810 5.452 30 40 JKEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n3n2)cc1 3651163 YCKDTIXZBRGFSS-STZFKDTASA-N 495.482 5.209 30 40 JKEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3C)n2)cc1 8446065 VIWQHZQXQXVTCH-UHFFFAOYSA-N 498.051 7.597 30 40 JKEB C=CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1OCC 8694758 DLHSQIHTBSPHIA-TURZUDJPSA-N 481.560 5.768 30 40 JKEB COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1OC 8816809 QGYZYLKERGBNFH-NRFANRHFSA-N 490.537 5.306 30 40 JKEB CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1 8857091 JBPQQTUFYUHJOS-SSOJOUAXSA-N 489.593 5.476 30 40 JKEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3ccccc3OC)c(OC)c2)SC1=S 8872421 YNNGBGYHZXMNFE-ZHZULCJRSA-N 492.018 5.202 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)o1 8919861 BWGOQNGZBLOTTI-LJQANCHMSA-N 468.893 5.773 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 8934743 WREJNYZWQXGMQW-QFIPXVFZSA-N 485.521 5.550 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9065191 MTEOMAFZKBLBAI-OAQYLSRUSA-N 489.484 5.435 30 40 JKEB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCCCC#N 9234115 VHXVVKPWNIOQEM-RGVLZGJSSA-N 477.369 5.921 30 40 JKEB N#CCCN(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)c1ccc2c(c1)OCCO2 9255454 XYJDMJSVPXATCL-UHFFFAOYSA-N 488.594 5.168 30 40 JKEB COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2-c2ccccc2)c1 9671422 AOBOGCPWWYFGEX-UHFFFAOYSA-N 475.961 5.199 30 40 JKEB C(=N/N(c1ccccc1)c1ccccc1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 12312299 ZHWTVKCCBRFVFT-NJZRLIGZSA-N 454.533 7.458 30 40 JKEB Cc1c(C(=O)N2CCCS/C2=N\c2ccccc2C(C)C)oc2ccc(Br)cc12 12542543 XTLRVEVLQOJKPO-BZZOAKBMSA-N 471.420 6.894 30 40 JKEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3c(C)[nH]c4ccccc34)=C2N2CCOCC2)cc1 12580493 ZNPOCKUYVVPPNF-ZUKBMUMBSA-N 495.671 6.191 30 40 JKEB CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 12628477 MZRFXPHVZPMTEA-DENIHFKCSA-N 466.990 5.283 30 40 JKEB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1SCc1ccc(C#N)cc1 14158104 YIEUPIVKINMDPY-UHFFFAOYSA-N 466.610 5.642 30 40 JKEB COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 15224638 LVNCVACKFXYMAZ-LHHJGKSTSA-N 471.134 5.660 30 40 JKEB O=[N+]([O-])c1ccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 16491780 PPWDHMCXVKDEEE-TWKHWXDSSA-N 471.520 6.832 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164854 UIYAGXFNVAWCNW-AREMUKBSSA-N 482.536 5.006 30 40 JKEB CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2[C@H](C)CC)c1O 38179984 VOTUZVLGGIQKBK-VTGBELTLSA-N 455.190 6.580 30 40 JKEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2Cc2ccccc2)cc1 100143605 OJOYOFVXRQQIML-XMQMNSMNSA-N 494.016 5.818 30 40 JKEB C=CCOc1ccccc1C(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O 100617266 AENGEODXJRMSNH-UHFFFAOYSA-N 492.579 5.831 30 40 JKEB CSc1cccc(/N=C2/S/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)N2C)c1 101530051 CGXKBBSEKBBQCA-NNZXPMSNSA-N 471.607 6.093 30 40 JKEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102885604 VLXQWZUVMKSFHU-SBXHHDGASA-N 488.496 5.153 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 102929192 NPNKJQSUSQIDQV-NXLSWJSLSA-N 477.944 5.591 30 40 JKEB Cc1c(-c2ccc(N/N=C3\SC(=N)N=C3c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 111913988 DSKGSQJTMFKGIL-FBWUXSQWSA-N 466.570 5.048 30 40 JKEB OCCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 144025631 OCVCPUQNCRNBAZ-NTMALXAHSA-N 488.328 7.395 30 40 JKEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1OCC 408633577 NYWXRFRDGWEWKH-NDENLUEZSA-N 486.933 5.027 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)cc1OC 408720108 XMZGOJLHIFTMDE-NKXCCORXSA-N 458.583 6.519 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2)N([C@H]2CCCC[C@@H]2C)C1=O 408810910 KAUQGGYDVVSWSE-XLRCIBOUSA-N 481.641 6.906 30 40 JKEB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(/C=N/c3ccccc3)o2)cc1 408811339 LCTXLJSESWEZTM-OGLMXYFKSA-N 479.001 6.383 30 40 JKEB CCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OC(C)=O 408844965 DRYLBZXEGGKUHI-VYYCAZPPSA-N 466.559 5.225 30 40 JKEB O=C(NCc1ccco1)c1c(/N=C/c2ccccc2OCc2ccccc2)sc2c1CCCC2 408851678 MHIHLTCOHVBZOA-OCSSWDANSA-N 470.594 6.480 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c([N+](=O)[O-])cc1OC 408859066 VJGGOJHQENVILD-QFEZKATASA-N 465.531 5.555 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1OCC 408863429 MSEVREVPORXKOL-NMRWETQTSA-N 468.594 6.560 30 40 JKEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S/C1=N\c1ccccc1 408877537 WSZCACJGLHTZJX-QBPOCAQUSA-N 464.587 5.723 30 40 JKEB O=C1CCCC2=C1C(c1cn(Cc3ccc(Cl)cc3)c3ccccc13)C1=C(CCCC1=O)O2 408897265 MKWXKHBKSXIJJX-UHFFFAOYSA-N 457.957 6.471 30 40 JKEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Br 408898293 QBLJZTRXDDUMBY-UHFFFAOYSA-N 472.423 5.773 30 40 JKEB C=CCOc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408916062 UIILKLHGJVNACI-YUMHPJSZSA-N 450.991 6.848 30 40 JKEB CCOc1cc(Cl)c(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1OCC 408917444 UNZAFVIFMYLSTF-DFUCCVLFSA-N 482.989 6.535 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 408987918 BZRWBTYVKDTHAI-MOSHPQCFSA-N 490.591 6.247 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12 409043527 MVRODPLHOWSVMW-HIUVJMHLSA-N 451.773 6.057 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3OCc3cccc4ccccc34)c2C#N)C1 409080158 MDNLUQKEHAAPAA-LJTOANMOSA-N 478.661 8.254 30 40 JKEB O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)S/C(=N\c2ccccc2)N1c1ccccc1 409088108 DDWXPTDYGUIKRK-BOTKPODPSA-N 497.019 7.728 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C1=O 409089358 MELWUMLTGHQSMW-VXLYETTFSA-N 478.339 5.398 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1cccc(Cl)c1 409113114 DNGFARVWHRCTKF-UHFFFAOYSA-N 451.994 7.057 30 40 JKEB O=C(Nc1ccc(Cl)cc1)c1c(/N=C/c2ccccc2OC(F)F)sc2c1CCCC2 409175049 YRDGLNGGOIUMIL-UVHMKAGCSA-N 460.933 6.885 30 40 JKEB CN(C)c1ccc(/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409187924 VSPPZRYEHAPPOD-QFEZKATASA-N 488.223 6.607 30 40 JKEB CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1C(C)C 409213712 VMHUOCCWCMOJAE-YRTYMPHOSA-N 481.420 6.801 30 40 JKEB CC(C)/N=C1\S/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc23)C(=O)N1C(C)C 409214099 VWGXDDPMQUFOJL-HSRYIGQESA-N 489.597 6.416 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(N(CC)CC)c(Br)c2)S/C1=N/c1ccc(F)cc1 409221070 KLRPTSNKWKHKSZ-RIUHWNRSSA-N 476.415 6.058 30 40 JKEB CCN1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccc(F)cc1 409239417 MOHSWHGQNZYOQS-VCICBFQVSA-N 477.517 5.937 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)ccc3OCC#N)cc12 409284415 UKBRTPNQWHOVEI-UHFFFAOYSA-N 484.899 5.256 30 40 JKEB CCc1ccccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C 409302696 FCFADBJCEKRTPH-UHFFFAOYSA-N 452.602 6.296 30 40 JKEB O=C1CSC(=S)N1/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409331293 NVVLJPCXLRSPSD-YXSASFKJSA-N 490.231 5.529 30 40 JKEB CCOC(=O)CN/N=C\c1cc(-c2ccccc2)n(-c2ccc(C(=O)OC)cc2)c1-c1ccccc1 409336048 QUQCZTAHSVUGTH-FSGOGVSDSA-N 481.552 5.085 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 409362856 TUZXTOGPRIBLBB-UHFFFAOYSA-N 475.039 5.290 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 409364068 WEJANTIBSODRDS-UHFFFAOYSA-N 489.557 5.144 30 40 JKEB N#Cc1c(/N=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)oc(-c2ccco2)c1-c1ccco1 409375523 LZAXQNJNNYTHQI-MUFRIFMGSA-N 479.448 6.909 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(-c3ccccc3)cc2)cc1Br)N1CCOCC1 409381663 IJRSNLQSMUQPLG-WPWMEQJKSA-N 479.374 5.104 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@H](C)CC)c2ccccc12 1531275622 VRTXAPLPUVOHMK-JBUWZOIISA-N 493.449 6.789 30 40 JKEB CC(C)(C)[C@@H]1CCc2nc(SCC(=O)NCc3ccc(F)cc3)c(C#N)c(C(F)(F)F)c2C1 663942 FEFZXFCQUQOHJJ-OAHLLOKOSA-N 479.543 5.671 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 702727 IJLFFQIPUGXBIR-NRFANRHFSA-N 482.330 5.219 30 40 JKEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F 781645 AHPZLLYYUFDYAE-MYUZEXMDSA-N 475.560 5.682 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccs2)cc1OC 838592 VMHNWPXHTZNJHO-DNOBIOAJSA-N 493.625 5.613 30 40 JKEB CC(=O)N1c2ccc(C(=O)c3ccccc3)cc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 864955 AESHMPQPLHSLLV-AREMUKBSSA-N 454.526 5.674 30 40 JKEB CC1(C)SC(=S)N(/N=C/c2ccco2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 1055024 OHKLIOWMGRBWJC-UMXKZIAQSA-N 459.380 5.282 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1OC 1077307 UGVGOYZECDSZMY-SLQAJWMNSA-N 484.552 5.802 30 40 JKEB O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 2049970 ULXBZSFRDTWQFQ-UHFFFAOYSA-N 468.332 5.825 30 40 JKEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1 2095132 JYLQWJXIEIXJHU-YINAVUDMSA-N 463.553 6.620 30 40 JKEB COc1cc([C@@H]2Nc3c(ccc4ccccc34)C3=C2CCCC3=O)cc(Br)c1OC(C)C 2104776 SSXRRAYLJOFWHG-VWLOTQADSA-N 492.413 7.072 30 40 JKEB CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)c1O 3139257 TYSMJZXMAXVHNZ-BRJLIKDPSA-N 467.319 6.126 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3OCc3ccc(F)cc3)c2C#N)C1 3291008 FNRBAKFYNPXMEM-INIZCTEOSA-N 478.545 5.258 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)c2C#N)C1 3441086 QTSABOGDZFUMPS-HNNXBMFYSA-N 492.984 5.424 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 4716552 QGJZLNKBHJESQX-ULZDWRHHSA-N 456.711 7.090 30 40 JKEB biogenic,in-vitro COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Oc2ccccc2)c1 4764999 PITWDGFWPAQRPW-YRSQORNKSA-N 489.568 5.044 30 40 JKEB C[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N)C(=O)Nc1ccccc1 6177440 CRHRQMSNQQFIGP-GOSISDBHSA-N 479.561 6.135 30 40 JKEB 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 6232720 QGWDYPREORDRIT-UUCXGTFLSA-N 468.678 6.621 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(S[C@H](C)C(=O)Nc3ccccc3C)n2)cc1 6246250 FIWOUYAAXKMKFX-HXUWFJFHSA-N 498.051 7.677 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccccc3Cl)c2C#N)cc1 8445821 WWWZHVDPVXYXNM-UHFFFAOYSA-N 456.998 7.550 30 40 JKEB COc1ccc(NC(=O)c2ccc(NN=C3CCCCCCCCCCC3)c([N+](=O)[O-])c2)cc1 8721889 WUHWWLMXWLTGFK-UHFFFAOYSA-N 466.582 6.928 30 40 JKEB COc1cc2c(cc1OC)C1=C[C@@H](c3cccc(Br)c3)C3=C(CC(C)(C)CC3=O)N1CC2 9128972 IUZGADOAFUEBRB-FQEVSTJZSA-N 494.429 6.106 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 9271908 CAZSKPFHINDXFC-QHCPKHFHSA-N 486.549 5.405 30 40 JKEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C#N)C1 9553509 GTGHUKBGPZFASE-CQSZACIVSA-N 490.492 6.050 30 40 JKEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccc(Cl)cc1Cl 10041367 FMRATANLZGSQHP-UHFFFAOYSA-N 493.416 5.010 30 40 JKEB FC(F)(F)c1cccc(-c2cs/c(=N\c3ccccc3Cl)n2/N=C/c2ccncc2)c1 12541076 UWEXRBJGRNCHCW-VNSCERMNSA-N 458.896 6.398 30 40 JKEB C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 12818524 KKPISEZXLHGDND-FQEVSTJZSA-N 497.020 5.012 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC 13551983 AHNKSIULKDVBCV-HSZRJFAPSA-N 476.529 5.081 30 40 JKEB N#Cc1ccc(-c2ccccc2)nc1SCCC(=O)OCC(=O)c1ccc(Br)cc1 13579599 OYNPJBOZQSYYAX-UHFFFAOYSA-N 481.371 5.291 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2)cc1 15826228 QMRUPTFKNCMELK-HHHXNRCGSA-N 467.569 6.544 30 40 JKEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC 15920288 KOAKZCWMFMYTTI-RUZDIDTESA-N 489.568 5.415 30 40 JKEB BrC(/C=N\N1CCN(C(c2ccccc2)c2ccccc2)CC1)=C\c1ccccc1 16450783 AUSBEOZKCOXIJT-QLOAUQENSA-N 460.419 5.815 30 40 JKEB COc1ccc(/N=C(\C)c2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c2O)cc1OC 17918223 ADFPHTDEOYXLJM-OPEKNORGSA-N 462.453 5.364 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Cl)ccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18197741 NLQRSUGGKOONTL-PUAOIOHZSA-N 488.012 6.559 30 40 JKEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1ccc(O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18198791 LGCYXRNZZPOHFF-GKVSMKOHSA-N 497.576 5.604 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(Cl)cc2)OCO4)cc1OC 18199976 QXUHITFRZLABJI-CRYYWNKWSA-N 489.955 6.044 30 40 JKEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1cccc(C#N)c1 20196531 MNNZDSRSOOKAIR-OKCVXOCRSA-N 479.964 5.330 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(C)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1 32984437 JOADLZGBEFXCLW-UHFFFAOYSA-N 455.938 6.054 30 40 JKEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1cc2ccccc2o1 33563689 HWKNBFUCAFDIOC-ZVHZXABRSA-N 484.921 5.631 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1CC 59104916 KTBSBEZNBLVJOV-HSVKZCTASA-N 453.366 6.024 30 40 JKEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 96451901 LKTSMSRCMUFBRC-CVYRBCPQSA-N 470.481 5.176 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 97953077 BYWGPHPDLVPJNO-UHFFFAOYSA-N 490.604 5.554 30 40 JKEB CCCCCCCCCCCCCCOc1ccc(NCC2=C(C)C(=O)c3ccccc3C2=O)cc1 101509212 OCAQDFWDYJLENL-UHFFFAOYSA-N 489.700 8.574 30 40 JKEB O=C(Nc1cc(Cl)ccc1Cl)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 102057008 JNLLXBGLKRIXRR-UHFFFAOYSA-N 470.065 5.830 30 40 JKEB CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1 102539131 AIXOHVGPXAYSGE-RTVRTQBESA-N 489.656 7.057 30 40 JKEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3)sc2c1 102554838 UEVSZZODYLOIMM-UVDRRRQGSA-N 498.560 5.311 30 40 JKEB C[C@H]1CCC[C@H](N2C(=O)[C@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@H]1C 102757436 LLHBYJHDXPSLDI-KRKZIPSHSA-N 494.529 5.167 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 102896380 KICGFZQYNWRKTI-KXDYMIPJSA-N 498.579 5.206 30 40 JKEB Cc1cc(/N=C\c2ccc(/C=N/c3ccc(Br)c(C)c3)cc2)ccc1Br 104188784 DSTCKLDNNDCLHB-KGRJIBJCSA-N 470.208 7.330 30 40 JKEB C=CCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1 226329200 YRUGXHHATBCZSI-UHFFFAOYSA-N 456.130 5.142 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC 408539759 YPWYAVSFDNTHHI-PTGBLXJZSA-N 494.588 5.500 30 40 JKEB CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc([N+](=O)[O-])c3)c2-c2ccccc2)cc1 408742793 PWZHBKPHCCEDTB-WEMUVCOSSA-N 487.559 7.869 30 40 JKEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccc(Br)cc1 408751860 DDPVRNUVRWCLDD-VGOFMYFVSA-N 483.141 5.011 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)S2)cc1 408755091 MKMPHDCNKNLJKV-UCQKPKSFSA-N 450.007 6.510 30 40 JKEB Cc1ccc(/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1[N+](=O)[O-] 408845472 NHQSUCJXXISZKO-FBHDLOMBSA-N 451.729 6.814 30 40 JKEB Cc1cc(/C=N\c2ccccc2I)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 408854020 VSKCLBJNSNBPKH-KSEXSDGBSA-N 478.717 5.801 30 40 JKEB O=C1/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1Cc1ccccc1 408910368 KLYMHLPPQQERIO-LISDSOCTSA-N 494.370 6.162 30 40 JKEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C 408913237 UGKMETXJTXTSEV-FDAWAROLSA-N 483.612 7.229 30 40 JKEB CCOc1cc(Cl)c(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc1OCC 408930740 BKSQYXWIYYGCQF-SHSCQTOKSA-N 475.010 5.778 30 40 JKEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1Br 409038257 FBHHDSIBSICHCY-ZSOIEALJSA-N 491.270 5.634 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409045240 IDNBAECXHPLLHR-HYARGMPZSA-N 499.560 5.131 30 40 JKEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccc(C)cc1 409152292 DWGNJRLTNDFGCG-AFUMVMLFSA-N 470.550 5.691 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(=O)N1CCCC1 409154686 OCZRJNUJMWCKTF-MQRLXVCBSA-N 479.646 5.531 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 409212791 RGASMJQBYPOKRS-KKMKTNMSSA-N 461.776 7.032 30 40 JKEB Cc1cc(C)cc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)c1 409236903 GTRHXNLUOBJVNI-YDZHTSKRSA-N 450.007 6.564 30 40 JKEB C=CCOc1cc(Br)c(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409239901 OARQQNXNQBXGRP-WUDIKGTHSA-N 491.382 5.786 30 40 JKEB COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)ccc1O 409299033 PERPFWIPSKIIJT-UHFFFAOYSA-N 490.313 5.169 30 40 JKEB CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409308306 WYLSYTXVYARZRG-UHFFFAOYSA-N 478.335 6.397 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1 409311859 CAGZDLAFOCGICQ-LBPRGKRZSA-N 463.173 5.317 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)=O 409328057 YNLJCKLFOBMFHI-GFCCVEGCSA-N 476.758 5.133 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 409351488 TXFVZIYZJDMWQZ-UHFFFAOYSA-N 488.613 5.634 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409356754 HJJPZZBXODPRHF-UHFFFAOYSA-N 493.416 5.398 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1CC 409362831 SZZOBCYHGLYFKV-UHFFFAOYSA-N 473.067 5.844 30 40 JKEB Cc1c(Cl)cccc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C 409404471 LPFPGMSHXNKLFQ-UHFFFAOYSA-N 466.972 6.315 30 40 JKEB O=C(ON1C(=O)CCC1=O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 1848350084 AFMHDDYZINMVBF-UHFFFAOYSA-N 473.528 5.915 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccccc1 681745 QGTUTWVBNRBCJB-PIIWDFAUSA-N 467.525 5.905 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)sc2c1CCCC2 859820 MFAIIAMINPUJEA-UHFFFAOYSA-N 475.393 5.042 30 40 JKEB CCOc1ccccc1C(=O)NC(Nc1sc2c(c1C#N)CCCC2)(C(F)(F)F)C(F)(F)F 2050082 DZFDRMMUQCNAIA-UHFFFAOYSA-N 491.457 5.560 30 40 JKEB COc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1OC 2103888 QZTSQVSCBYRBDT-XRKKSIEBSA-N 452.482 5.791 30 40 JKEB N#Cc1ccccc1Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCCC3 2686478 LBEUXAUDHFVMNO-UHFFFAOYSA-N 461.974 5.056 30 40 JKEB C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 3048278 LSNAESLCPDPZTM-UHFFFAOYSA-N 474.719 5.289 30 40 JKEB N#Cc1ccc(CSc2nnc(-c3ccc(Br)cc3)n2CCc2ccccc2)cc1 3259322 CCAKPCFZYITXMA-UHFFFAOYSA-N 475.415 6.114 30 40 JKEB CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 4081703 PVGITMOHCCLYPS-DFXYEROKSA-N 484.596 6.472 30 40 JKEB CCN(CC)c1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 6078501 YYWCEWDCMKZSNE-SSEXGKCCSA-N 493.651 6.986 30 40 JKEB Clc1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(Nc3ccccc3)n1)OCO2 6473803 ACOJJOZHXJUINP-DHRITJCHSA-N 459.897 5.187 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1C 8740700 HWOHLNYADPEDAO-HSZRJFAPSA-N 488.540 5.844 30 40 JKEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)c(OC)c1 8821005 DFTIGDOCLFYPAD-RGVLZGJSSA-N 475.353 6.162 30 40 JKEB CC/C(CCC(c1ccc(CC)o1)c1ccc(CC)o1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8994273 OXSPPPWNNUOTNU-PCLIKHOPSA-N 468.510 6.604 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2OCC(=O)O)cc1 9139552 QDJRIVHEQLCLGD-VWLOTQADSA-N 471.557 5.153 30 40 JKEB N#Cc1ccccc1COc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1Br 9195203 LARLTSNSKHUIBT-KKMKTNMSSA-N 489.200 6.330 30 40 JKEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 9359483 UKUUCHZTBZNMEP-QFIPXVFZSA-N 477.358 5.298 30 40 JKEB O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 9459783 ALSFHNLOZSPUJD-HXUWFJFHSA-N 468.387 5.397 30 40 JKEB C=CCn1c(SCc2nc3ccc(Cl)cc3n2CCO)nnc1-c1ccc(Cl)cc1 9981078 WODRALIEVHYBAL-UHFFFAOYSA-N 460.390 5.072 30 40 JKEB C/C(=N\n1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\Cc1ccccc1)c1ccncc1 12311876 CIHACPMWPLTNLN-IIFLIUPBSA-N 460.606 6.652 30 40 JKEB O=C(O/C(=C1\CCC[C@@H](Sc2ccccc2[N+](=O)[O-])C1=O)c1ccccc1)c1ccccc1 12599467 ZYQYSMCGCBPNAP-JHZJBCQPSA-N 459.523 6.077 30 40 JKEB COc1ccc(N(C(C)=O)c2nc(/C=C/C(=O)c3ccc(Br)cc3)cs2)cc1 12938878 QQJMRFVMUHEDLI-KPKJPENVSA-N 457.349 5.495 30 40 JKEB C=CCOc1c(I)cc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc1OC 13371328 XMNXHJZLUAFZHE-YVLHZVERSA-N 474.294 5.154 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccnc1)[C@H]2c1ccccc1 14605411 JAWWHLFMJLNIOR-NDEPHWFRSA-N 466.585 5.014 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2c1cccs1 14606496 OMMIMVMRFBLCEX-RUZDIDTESA-N 461.587 5.274 30 40 JKEB O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2nc4ccc(Br)cc4s2)c1O)CCCC3 16431053 LHHDUKHDJNVNEK-LSFURLLWSA-N 472.320 6.048 30 40 JKEB C=CCn1c(CNc2cccc(Cl)c2C)nn(CC(=O)N(c2ccccc2)C(C)C)c1=S 16768710 RBOJZDWGTVSTDV-UHFFFAOYSA-N 470.042 5.616 30 40 JKEB COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18197549 IZHBUXWYLSGGAG-OYLFLEFRSA-N 496.426 6.486 30 40 JKEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccc2Cl)OCO4)cc1OC 18199980 IFQHUJMDGIMFNA-OQRWROFFSA-N 489.955 6.044 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 19938448 XLBYLVWZUZUKAI-BCHFMIIMSA-N 490.644 5.228 30 40 JKEB CCCCCCn1c(-c2ccc(Cl)cc2)nn(CN(CCC#N)Cc2cccnc2)c1=S 21540376 KINUYZZQIBLJTJ-UHFFFAOYSA-N 469.058 6.083 30 40 JKEB O=C(/C=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc(Cl)c(Cl)c1 33376465 YRGMJEIRNURQHA-DJWKRKHSSA-N 479.203 8.187 30 40 JKEB N#Cc1ccc(Oc2cccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)c2)cc1C#N 35140485 COTCPMLPZOIYMR-NDEPHWFRSA-N 492.918 6.657 30 40 JKEB CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O 36612590 DBXQUXZUYCDOAB-UHFFFAOYSA-N 489.593 5.598 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccccc1Cl 59135514 NUOCGQQANZLMBH-PXLXIMEGSA-N 490.918 6.293 30 40 JKEB CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccncc2)cc1 98001439 DDFLPNXVHFBKRN-UHFFFAOYSA-N 450.711 8.872 30 40 JKEB biogenic CCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)=C1C(=O)CC(c2ccccc2)CC1=O 100140267 FGYPFVRJWJUVLR-UHFFFAOYSA-N 484.518 5.887 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 101071462 XHAZKHVAWNGMKP-JOCHJYFZSA-N 462.391 6.144 30 40 JKEB O=C1C(=O)N(c2ccc(Br)cc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccccc1 101075853 MVHWVAZTZDFAKN-NHFXJNLRSA-N 452.279 5.215 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102799440 NYPVCPZTSAVWRD-MRJHHRETSA-N 489.484 5.278 30 40 JKEB N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@@H](c1cccc(C(F)(F)F)c1)N1CCCC1 252482564 DJDFPRAPWXCXFS-DEOSSOPVSA-N 476.502 6.634 30 40 JKEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1 408596794 UWTFRBXKVMUXNY-UHFFFAOYSA-N 464.978 5.581 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(Br)cc3)S2)cc(C)c1Br 408762155 NIQIMOIREKBNAQ-DHDCSXOGSA-N 466.198 5.720 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)c1 408844613 KLIVYSLSOYXFJD-UCQKPKSFSA-N 458.539 5.472 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4F)N(C4CCCCC4)C3=O)c2C)cc1 408850093 FUGCODUBDDXOTM-SXFDALKKSA-N 487.644 7.478 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)c(C)n1-c1ccc(Br)cc1 408863311 MYKAPJCXCVIQCS-NDENLUEZSA-N 470.367 5.887 30 40 JKEB C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O 408899622 PMFWSJIBVAHUSI-ZHZULCJRSA-N 491.341 5.142 30 40 JKEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O 408916998 KJZQQJJJHSTBCP-KGENOOAVSA-N 498.398 5.435 30 40 JKEB Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408949890 SNCGJRLTGGVEBH-YSURURNPSA-N 466.162 6.612 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C)cc4C)NC3=O)c2C)cc1Cl 409066849 WZZSSKYPGVTYAH-FMCGGJTJSA-N 466.006 6.265 30 40 JKEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCC(=O)Nc1ccccc1 409107213 QCFAGOZRERIDQR-XKJRVUDJSA-N 492.885 5.616 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OCC)c1OCc1ccccc1 409138683 GNBKDBSXBXBCLK-CJLVFECKSA-N 453.560 5.076 30 40 JKEB Cc1ccccc1-n1nc(C(=O)O)c(/C=C\c2c3ccccc3cc3ccccc23)c(C#N)c1=O 409207218 TZLZTDARPKXNIW-PFONDFGASA-N 457.489 5.588 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409209043 FIVWGRBNEXDMHJ-ZMOGYAJESA-N 450.343 5.829 30 40 JKEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409214840 YMXVDNSMMSKZHB-XODNFHPESA-N 462.804 7.992 30 40 JKEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 409298437 WWUIPYCPOZWFBD-UHFFFAOYSA-N 488.809 5.232 30 40 JKEB COCCn1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1C 409319831 MJDFNAKOCOFCCQ-UHFFFAOYSA-N 485.426 5.154 30 40 JKEB Cc1ccc(COc2c(Br)cc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409409745 WRVHOJWESVKNRJ-SNHGZMDHSA-N 499.792 5.131 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C 1531311966 JVQLBWUXABBAHA-MZJWZYIUSA-N 497.824 6.055 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O 710614 MPTQTIYSHCTNCN-WRHNGFHOSA-N 472.541 5.398 30 40 JKEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1OCc1ccccc1 720607 JWKLRGWJBXPOJR-NDEPHWFRSA-N 462.549 6.387 30 40 JKEB C=CCOC(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc2c1 1777138 SSKOEVJSTPQEDT-UHFFFAOYSA-N 459.203 6.487 30 40 JKEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2055282 VORYJFNYFBMKHD-JOCHJYFZSA-N 471.594 5.050 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1O 3139522 MKKYMDLYDAVLQF-JVWAILMASA-N 461.518 6.000 30 40 JKEB COC(=O)c1ccc(/C=N/n2c(-c3ccc(Cl)cc3Cl)cs/c2=N\C[C@@H]2CCCO2)cc1 3303386 MFLRJYTVMNLEJX-WFOSPQPISA-N 490.412 5.272 30 40 JKEB C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1OC 3317849 RENAHPSEGZCXDH-UHFFFAOYSA-N 486.622 6.061 30 40 JKEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(Br)cc3)n2)cc1 6156944 ONMWIDFBCDHZIL-DHRITJCHSA-N 494.353 5.037 30 40 JKEB N#Cc1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2c(c1-c1ccc(O)cc1)CCCC2 6190405 TTYJNBFVGFWKKC-UHFFFAOYSA-N 476.601 6.847 30 40 JKEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccc(Cl)cc3Cl)c2C#N)cc1 6246086 MVGAHZXHRGQSOM-UHFFFAOYSA-N 491.443 8.203 30 40 JKEB CC(C)COc1ccc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 8408125 SZBPBRNNGQIYKI-JEJOEQLISA-N 456.611 6.394 30 40 JKEB C=CCc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)c(OC)c1 8871373 OOKZBUFVQVLRPK-JOCHJYFZSA-N 497.595 5.382 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 9007864 FZJMRYXYNNDQOA-QFIPXVFZSA-N 456.523 5.396 30 40 JKEB N#CCCN(Cc1ccco1)C(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1 9602837 JVZBFYJMGAZZNI-UHFFFAOYSA-N 454.602 5.494 30 40 JKEB COC(=O)CCCCCC/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(C)cc1 13285776 OROWCTPRFOUMDJ-SCMILFJUSA-N 495.670 5.966 30 40 JKEB CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 13408712 HPWYYZWSCXJYCP-JEOCNDABSA-N 476.657 6.314 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(C)cc(C)c1 14134213 PSBZVBBNTLLCCP-UHFFFAOYSA-N 464.635 5.823 30 40 JKEB C/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(OCc2ccccc2)cc1 14257476 UFPABLBSHSRSGI-WPWMEQJKSA-N 478.415 6.988 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OC 16195338 VZVIQUCSXZEEPK-LQKURTRISA-N 479.001 6.304 30 40 JKEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C2=C1CCCC2=O 16681484 XZGOMJNDFNAOIR-UHFFFAOYSA-N 471.553 5.397 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 16733444 AZFNNWJOJJZUFF-VWLOTQADSA-N 499.051 5.782 30 40 JKEB O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C(=N/c2ccccc2)N1Cc1cccnc1 20030337 MDBAQOXEVOCHLL-YNJVHSRFSA-N 458.562 5.625 30 40 JKEB COc1ccccc1-c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 20395061 SWVMNYNUQYEVGK-UHFFFAOYSA-N 450.542 5.133 30 40 JKEB aggregator O=C1CC(c2cccc(Cl)c2)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 20674381 WVZAYJHACHPVJU-UHFFFAOYSA-N 471.000 5.585 30 40 JKEB Clc1ccc(/N=C/c2ccc(OCc3nc(Cl)c4c5c(sc4n3)CCCC5)cc2)cc1 28219461 SWEZVGUDZGPVCG-UVHMKAGCSA-N 468.409 7.207 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 33662093 GYAPWIUGPDWRGE-SANMLTNESA-N 489.543 5.226 30 40 JKEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 35086949 BOXJVOIXORDSOA-NRFANRHFSA-N 465.579 5.100 30 40 JKEB CC(=O)n1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)F 95708066 RLVHZEORBJJJJW-UHFFFAOYSA-N 496.145 5.757 30 40 JKEB FC(F)(F)[C@]1(F)OC(F)(F)[C@@](F)(C(F)(F)F)OC(F)(F)[C@@](F)(C(F)(F)F)OC1(F)F 100041842 UEXDCEZOKVSKBM-RBVZJJKUSA-N 498.060 5.513 30 40 JKEB C[C@@H](Sc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1)C(=O)Nc1nccs1 100097187 ZTCAKKJRCGFTMU-BPDROILWSA-N 493.466 6.930 30 40 JKEB COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl 100299639 LFCVFPDLDFNGCF-MZJWZYIUSA-N 478.957 6.492 30 40 JKEB COc1ccc(/N=C(\c2ccccc2Cl)N(C(=O)c2ccccc2)c2ccc(OC)cc2)cc1 101548236 JOOIRBRMYQNYGO-KDJFERLWSA-N 470.956 6.783 30 40 JKEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C(C)(C)C)cc3)oc12 102523046 DUZRJTIVJDFTHC-SBXHHDGASA-N 490.600 5.112 30 40 JKEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1Cl 102542070 PDBYTLXGPLDMNG-SBXHHDGASA-N 485.024 5.201 30 40 JKEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 102678046 UTLLKIJOEKLOEC-LEQIOXTRSA-N 490.581 5.272 30 40 JKEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C)o3)cc2)c1 102698978 WDRABGFJKMCAKC-ONQGDUAMSA-N 494.547 5.492 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccc(Br)cc1 103550781 IFUTXPFSUMBUNG-UHFFFAOYSA-N 455.061 5.931 30 40 JKEB CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 104134776 DELCMMPIHZCZIX-HOGKFDNTSA-N 476.872 5.077 30 40 JKEB CCCCCCCCOC(=O)c1c2c(n3cc4ccccc4cc13)C(=O)c1ccccc1C2=O 138826476 QBJPFFGHODUULB-UHFFFAOYSA-N 453.538 6.385 30 40 JKEB CCN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)SC1=Nc1ccccc1 408540710 BCCROCMHGKUXGN-MUKKYVJUSA-N 471.538 5.605 30 40 JKEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1C 408574917 GLMBGBSKEOVVFT-UHFFFAOYSA-N 455.510 5.182 30 40 JKEB C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 408602143 CLPIBKYHFSXTJW-UHFFFAOYSA-N 491.396 5.392 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCc1cccc(F)c1 408738712 MYHDRXKGKREMAQ-OYKKKHCWSA-N 496.991 6.657 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)cc2)c1 408738720 NDLQRMIDOFVDMU-CFRMEGHHSA-N 495.000 6.136 30 40 JKEB Cc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1C1CCCCC1 408741628 RERKVAKBUPAQND-AGJGHCONSA-N 483.681 7.283 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1)Nc1ccccc1Cl 408801945 WXSPOZNEJOQHMI-MIXAMLLLSA-N 456.929 6.900 30 40 JKEB O=C1CCCC2=C1[C@H](c1cn(Cc3ccccc3)c3ccccc13)Nc1ccc3ccccc3c12 408816981 WWWIIHPETUAZHI-YTTGMZPUSA-N 454.573 7.516 30 40 JKEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N\c1ccccc1 408856572 HQLIALOKPPFCKS-JAEKNWQQSA-N 451.592 5.299 30 40 JKEB Cc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 408866469 HNSPCCIBKSUZEE-ZHRGSJJVSA-N 491.607 7.309 30 40 JKEB C#CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(OCC#C)c1 408915045 OYEZNTGJVVHGNL-VUTHCHCSSA-N 468.578 5.654 30 40 JKEB COCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1 408931105 HGZYGEJLPFZCCS-NUVWRXCPSA-N 496.972 5.939 30 40 JKEB COC(=O)c1ccc(/C=N/c2oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2C#N)cc1 408973842 CCNYPNXIOVOOHD-KEIPNQJHSA-N 482.539 7.689 30 40 JKEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 408983216 GGRHCYPIKOQLLB-OTZYPNAKSA-N 493.361 5.125 30 40 JKEB C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 409067395 QOOXBOJLRUKIJR-UHFFFAOYSA-N 477.601 5.412 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C2=C1CCCC2=O 409074970 VVZIRIJEPCZSFS-UHFFFAOYSA-N 457.526 5.007 30 40 JKEB C=CCOc1ccc(Br)cc1[C@@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409113344 HWCLHQVZGNEWCO-FQEVSTJZSA-N 484.346 5.079 30 40 JKEB Cc1sc(N/N=C/c2c(OCc3ccccc3F)ccc3ccccc23)nc1-c1ccccc1 409177447 AWDVRWLDWHHBQD-OCSSWDANSA-N 467.569 7.436 30 40 JKEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409213669 QDWPZXJUDMYNMB-LGJNPRDNSA-N 459.329 6.938 30 40 JKEB CCN1C(=O)/C(=C\c2c(OCc3ccc(C)cc3)ccc3ccccc23)S/C1=N/c1ccc(F)cc1 409236702 GLHBAOACJNGJJX-OVFNOMLHSA-N 496.607 7.490 30 40 JKEB Cc1cccc(COc2cc(N(C)C)ccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409278491 FFEDBKKSFDQQMX-UHFFFAOYSA-N 494.639 6.280 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409298972 OXBNQTPZCUBRIN-UHFFFAOYSA-N 471.374 5.212 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(OC)c1 409313200 ICCNWSUPZLLYDO-OAHLLOKOSA-N 472.383 5.351 30 40 JKEB C=CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409335807 YMBKHPHPCGRGMJ-HNNXBMFYSA-N 470.367 5.128 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc2cc(Cl)ccc2o1 409339965 NORHCDMSTXDBRX-UHFFFAOYSA-N 459.358 5.915 30 40 JKEB C=CCn1c(SCC(C)=O)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N 1034696 CLFZAONZVVNOAC-UHFFFAOYSA-N 471.542 5.463 30 40 JKEB N#Cc1c(NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050089 MVCIHNZGBQHONN-UHFFFAOYSA-N 465.394 5.300 30 40 JKEB N#Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc2c1CCCCC2 2082129 XNGNFHZPJIRGLM-UHFFFAOYSA-N 481.503 5.869 30 40 JKEB CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccc(Br)cc3)=C1NC2=O 3187591 MFCWRNRUXCSBAY-UHFFFAOYSA-N 465.372 5.388 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C(C)C)C2=O)cc1 3285925 FPNNONXJTGPSPL-HZYJKNPPSA-N 457.983 5.220 30 40 JKEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N\CCCN5CCOCC5)[C@@]4(C)CC[C@@H]32)C1 4897433 RQUUYIAYQYSLGX-SWTXWOMWSA-N 456.671 5.044 30 40 JKEB N#Cc1c(NC(=O)CCCCCCC(=O)Nc2sc3c(c2C#N)CCC3)sc2c1CCC2 6073488 MDLNDVORWXTCSD-UHFFFAOYSA-N 466.632 5.448 30 40 JKEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1 8414758 FGRJWBLPWHOZHZ-QHCPKHFHSA-N 486.490 5.329 30 40 JKEB N#Cc1c(-c2ccc(Br)cc2)cc(-c2cccs2)nc1SCc1ccccn1 8816228 WCZBNZCLSNAOOL-UHFFFAOYSA-N 464.413 6.799 30 40 JKEB CS(=O)(=O)Cc1cccc(C(=O)Oc2ccccc2/C=C/C(=O)c2cc3ccccc3o2)c1 8825545 IAKHMAMASQXWIJ-BUHFOSPRSA-N 460.507 5.093 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 9270852 PEFLMXQCOAZYKR-QHCPKHFHSA-N 470.550 5.705 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccccc3F)sc2c1 9329217 HERANXRCFFGDAN-HSZRJFAPSA-N 488.540 5.789 30 40 JKEB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 9530879 QWAYAXCYNRZQON-LUOAPIJWSA-N 487.976 5.499 30 40 JKEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1Cl 9635699 RGGUYKDAMCSHGE-UHFFFAOYSA-N 486.008 5.509 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(Cc4ccc(OC)c(OC)c4)Cc4ccco4)[C@H]3C[C@@H]12 12866735 ZMOGVWVUKQZPKM-RJWKWEOPSA-N 479.617 5.613 30 40 JKEB biogenic Cc1ccc(C(=O)O/N=C(\c2ccc(Br)cc2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 12954453 AOMRXCRQHNMSFF-QNAGCXKLSA-N 468.778 6.776 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(N(CC)CC)cc1 13306145 HWFOSLCVEGICNR-QDJRPKQISA-N 450.633 5.693 30 40 JKEB CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2c1NN=C(C#N)C#N 13750255 YYADBKGNYMMYGH-UHFFFAOYSA-N 485.956 6.275 30 40 JKEB C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(Br)cc1 14081356 FOECTVUJOPLYCV-UHFFFAOYSA-N 465.214 5.948 30 40 JKEB COc1ccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921146 WPEWBSBWVWSZTP-JFLMPSFJSA-N 495.503 5.203 30 40 JKEB Cc1cc(-n2c(C)cc(/C=N/NC(=S)Nc3ccccc3)c2C)ccc1I 16282365 MXKALCDXTUREKU-YDZHTSKRSA-N 488.398 5.328 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(F)cc1 16736908 JOTFVVRGQSNDOX-XMMPIXPASA-N 470.585 5.598 30 40 JKEB Cc1ccccc1C(=O)Nc1ccc(OC[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1 17135874 UMGWIWWHOGKIPQ-JOCHJYFZSA-N 478.548 5.437 30 40 JKEB Cc1ccc(C(=O)/C=C2/Nc3c(c(=O)oc4ccccc34)N/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 18045008 BDKLWACFUMBWGM-YDZHTSKRSA-N 479.580 6.073 30 40 JKEB Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)c1C 18193086 BDFKYURJQIWSLV-RPPGKUMJSA-N 498.503 5.604 30 40 JKEB COc1ccc(CN/N=C/c2cccc(OCc3ccc(Br)cc3)c2)cc1OC 20196090 NHBPBZXBKAPZCT-AFUMVMLFSA-N 455.352 5.169 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 20326933 YJWVZONOVANKRO-BCHFMIIMSA-N 476.617 5.054 30 40 JKEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1cccc2ccccc12 33376090 CKLGZIIVLSHRLX-MIXAMLLLSA-N 454.526 5.807 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cccc(OC)c2o1 33656598 AFMSONHPEHVRGF-UHFFFAOYSA-N 489.384 5.924 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1 35645626 WLGAIKNBVCCFKG-LPYMAVHISA-N 468.937 5.958 30 40 JKEB Cc1cc(Br)cc(/C=N/c2c(Br)cc(O)cc2Br)c1O 38162482 FQXHUWCEDGLMGI-NGYBGAFCSA-N 463.951 5.444 30 40 JKEB CCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 97951392 XBCQCBXXOBTNFP-UHFFFAOYSA-N 487.616 5.038 30 40 JKEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 101287231 SJJVKVHUQQCWPE-NPJIAGGLSA-N 468.553 5.570 30 40 JKEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccco2)C(=O)C(=O)N1c1nc2c(C)cc(C)cc2s1 102504791 ZQEOGFIBKWKZLN-OBVHCKHUSA-N 460.511 5.141 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 102522907 DSBFULUFIXSZFM-NPJIAGGLSA-N 470.569 5.318 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1 102554464 YMLUMKVZAOIIML-MOBKVPTQSA-N 476.504 5.763 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102858924 JWAQYIKWGMKIPV-IUKMQXEJSA-N 478.633 5.146 30 40 JKEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C 102861897 WOVKHPYWMVMALW-NPJIAGGLSA-N 499.051 5.591 30 40 JKEB O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102928205 FEZNWETVHAQXRK-BCHZJAEDSA-N 466.748 5.248 30 40 JKEB C(=C\C=N/c1ccc(/N=N\c2ccccc2)cc1)\C=C/Nc1ccc(/N=N/c2ccccc2)cc1 104104220 AHKNGFDHCPDDJO-ROCPQCPQSA-N 456.553 9.402 30 40 JKEB O=C(C/C(=N/CCC/N=C(/CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 104207905 IJHWWDFVZSRDBB-NRXMAPPISA-N 486.615 6.901 30 40 JKEB N#Cc1c(NC(=O)COc2ccc(Cl)cc2Cl)oc(-c2ccccc2)c1-c1ccccc1 170522184 CHDWVCQUUAPHNJ-UHFFFAOYSA-N 463.320 6.810 30 40 JKEB CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(O)C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3=O 257349478 OKQBGCWEEWTXQS-JACIGEMNSA-N 470.694 6.420 30 40 JKEB Cc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccccc2OCc2ccccc2C#N)cc1C 408572494 RIPJEOBFPYUZLO-SANMLTNESA-N 499.596 5.753 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1Cl 408702413 BZLXMQOZBXCYQP-HXUWFJFHSA-N 482.791 6.040 30 40 JKEB COCc1cc(C)nc(N/N=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)c1C#N 408732462 RUZVIBPJJIRAAL-ZXSNDDASSA-N 497.602 6.979 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 408739551 XPTBOYYRQNSNLZ-WQRHYEAKSA-N 463.784 5.867 30 40 JKEB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S1 408808969 GXXTWYKQRIANNF-UHFFFAOYSA-N 484.004 6.286 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 408841559 JUSUVMBOZTVMAK-HSZRJFAPSA-N 473.613 6.119 30 40 JKEB Clc1ccc(Sc2oc(/C=N\c3cccc(Cl)c3Cl)cc2Br)cc1 408854562 IJBYEAKQOYMDOB-AFPJDJCSSA-N 461.595 7.904 30 40 JKEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)S/C1=N\c1ccccc1 408909989 VMPFBRMLAORXLZ-HSHJPCDPSA-N 472.610 6.678 30 40 JKEB CCOC(=O)c1c(-n2c(C)cc(/C=N/c3ccc(C(=O)O)cc3)c2C)sc2c1CCCC2 408913904 VYVAJDCGUDOIFV-VULFUBBASA-N 450.560 5.660 30 40 JKEB COCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N\c1ccc(OC)cc1 408932501 CPNXDYUYQAYQEK-WAMJVRJTSA-N 492.572 5.664 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)ccc1OCc1ccccc1 408940480 OAPMGLFVLVBWSR-VGUOWFLUSA-N 486.615 7.851 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)S2)cc1 408953959 QZUBRBYIZARFIU-OVVQPSECSA-N 480.589 6.709 30 40 JKEB NC(=O)COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc1 408972221 NSSBDXOVLCRMMI-LQKURTRISA-N 461.587 5.274 30 40 JKEB Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)o1 409003338 ZODFTNVZAUHFFF-JLYGMLMHSA-N 486.593 6.890 30 40 JKEB Cc1cc(C)cc(NC(=O)c2c(/N=C/c3cccc(Cl)c3Cl)sc3c2CCCCCC3)c1 409014083 LYOUZZGHIKYTPF-WKULSOCRSA-N 485.480 8.334 30 40 JKEB CCCN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)S/C1=N/c1ccc(Cl)cc1 409092676 VOPCJSDAEOGDBP-YNJVHSRFSA-N 480.992 7.072 30 40 JKEB C=CCc1cc(CNc2ccccc2CC)cc(OCC)c1OCc1ccc(Br)cc1 409122054 WXJQMQCGCUKKBA-UHFFFAOYSA-N 480.446 7.330 30 40 JKEB CCN1C(=O)/C(=C\c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)S/C1=N/c1ccc(F)cc1 409248111 GCSHUCANBLNWTL-ZZMJZEAISA-N 499.567 6.151 30 40 JKEB CC(C)(C)COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409287582 WWSRSXGRKJNRDZ-UHFFFAOYSA-N 451.526 6.117 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1cccc(F)c1 409300074 UJRYRAMUUGCUGF-UHFFFAOYSA-N 485.559 6.053 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 409301433 FQJUVIWUKMIVKP-SNVBAGLBSA-N 469.202 5.379 30 40 JKEB C#CCn1c(C)c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531162041 PMOKMBHTYVTUEX-DICXZTSXSA-N 475.390 5.235 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(C)(C)C 1531263468 TUMURTZONSYZRO-HEOQCTJZSA-N 470.411 5.980 30 40 JKEB Cc1ccc(-c2nc3ncccc3o2)cc1/N=C/c1cc(Br)cc(Br)c1O 989968 JTDQKPCJPCAYNS-YSURURNPSA-N 487.151 6.179 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 997029 XGHXJVSZVNOQHG-JOCHJYFZSA-N 458.480 5.791 30 40 JKEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 1434650 XFUZTVNXZJIDET-IDISGSTGSA-N 487.596 6.035 30 40 JKEB Cc1ccc(C)c(/N=C2\S/C(=C\c3cc(Cl)cc(Cl)c3O)C(=O)N2c2cc(C)ccc2C)c1 2073612 HYFACHLFILXJAF-NOMMCYAHSA-N 497.447 7.741 30 40 JKEB CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 2092506 MUGNBTOSBKYTAY-HZPABMAHSA-N 486.593 6.054 30 40 JKEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Br)cc1 2417306 CYYXSUMBWNHGGN-UHFFFAOYSA-N 490.405 6.017 30 40 JKEB CCCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 4067407 LLBCCZNEGHXWBA-MHZLTWQESA-N 459.586 5.619 30 40 JKEB N#CC1(C#N)[C@H](c2cccc(F)c2)[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@@H]21 8427337 LIOHIYLFVKLHQW-SDHSZQHLSA-N 453.904 5.763 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccccc2C)NCCc2c[nH]c3ccc(Cl)cc23)n1 8758787 CCWSIDPHACVWIG-UHFFFAOYSA-N 475.984 5.369 30 40 JKEB Cc1c(/C=N/NCc2ccccc2Cl)c2ccccc2n1Cc1ccc(Br)cc1 8812011 LZQBHMOIUYDCTC-RWPZCVJISA-N 466.810 6.538 30 40 JKEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 8896080 HXLMGNIXMTUWFS-NRFANRHFSA-N 497.345 5.317 30 40 JKEB CCCCOc1ccc(C(=O)/C(=C/c2cc(OC)ccc2OC)c2nc3ccccc3o2)cc1 9007899 SCJCRPMZAUETNK-NKFKGCMQSA-N 457.526 6.447 30 40 JKEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 9043582 ZEGHKENOLBQLME-OAQYLSRUSA-N 494.500 5.137 30 40 JKEB COC(=O)c1ccccc1/N=C1/Sc2nc3cc(C)cc(C)c3cc2CN1Cc1cccs1 12880019 VWZHXXFLGCMHAH-BYCLXTJYSA-N 473.623 6.495 30 40 JKEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccccc1C 14081793 HPZBALJKIQIDQM-KRWDZBQOSA-N 493.702 6.088 30 40 JKEB CCOc1cc(C#N)cc(Br)c1OCc1nnc(-c2ccccc2Br)o1 14114381 VFTBPIGHRWTRFC-UHFFFAOYSA-N 479.128 5.111 30 40 JKEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCC(C)C 14605625 AKOAONQZSKVOTR-HHHXNRCGSA-N 461.606 5.084 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4cccc5ccccc45)c3C)S2)cc1 15227103 CRGLAUZBQLVYQJ-PCLIKHOPSA-N 453.567 6.148 30 40 JKEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)c(OC)c1OC 15973345 KPVKCZUWWJZRQP-XMMPIXPASA-N 478.589 5.511 30 40 JKEB CCOc1cc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)ccc1OCc1ccccc1C#N 16689237 NAVLXNVULOIGKM-KNBZMSCYSA-N 461.390 5.677 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 16732569 ACJWHMXPZXENLM-RUZDIDTESA-N 471.553 5.920 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20101099 PMTDENKFANGCQU-SANMLTNESA-N 478.633 5.122 30 40 JKEB COc1cc(Br)cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O 38162642 LJMFQSZHFHIBQG-OPEKNORGSA-N 485.721 5.368 30 40 JKEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=N1 62750981 CJRHVUXUUGKTOK-UHFFFAOYSA-N 482.915 5.281 30 40 JKEB O=C1/C(=C/c2ccc(Br)cc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 100055886 OOCKERZMMJCAEU-SHSCQTOKSA-N 463.400 6.122 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(OC)cc3)N(C3CCCCC3)C2=O)Sc2ccccc21 100201719 KSWUMUDGZBXBSL-SLJQUXCSSA-N 465.644 6.392 30 40 JKEB CCOC(=O)c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)c1 100956958 UACICUFGOJBDDP-YKQZZPSBSA-N 498.604 7.067 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(/C=C/c2ccccc2)cc1 101226020 CCIAAFBFJWSDFB-CPULAPNISA-N 481.646 7.017 30 40 JKEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1 101294385 VRJGKBBZTNVHSS-NPJIAGGLSA-N 466.493 5.327 30 40 JKEB C=CCS[C@]1(Br)NC(c2ccc(OC)cc2)=C[C@@H](c2ccccc2Cl)N1 101320917 CPTFBXUFESZYKD-VQTJNVASSA-N 451.817 5.549 30 40 JKEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2ccccc2s1 102500531 BDUIQGQFZAONFQ-MOBKVPTQSA-N 456.523 5.240 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)sc1C 102519091 SSTGTTKXQYWBSJ-JBCNATCCSA-N 450.535 5.649 30 40 JKEB CC1(C)CC[C@@]23CC[C@]4(C)[C@@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O 105365792 HYYIFEJGPOPWTL-VWRZYVKBSA-N 469.710 7.234 30 40 JKEB Cc1ccccc1CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 226032316 IXXCHYTWIZFFGM-UHFFFAOYSA-N 494.016 5.033 30 40 JKEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)COC(=O)CCc3ccccc3)CC[C@H]12 254483935 WPQKMAWYKDSBAX-MLICQULGSA-N 462.630 5.880 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 408560622 LXGRZZBFEYZTAH-UHFFFAOYSA-N 472.658 5.385 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(OC)cc1 408666654 RKTRYSPNDPODHO-UHFFFAOYSA-N 482.621 6.350 30 40 JKEB C=CCOc1c(CC=C)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408774671 QAUAFPDMJMCENU-LMTOTAIGSA-N 450.604 5.541 30 40 JKEB C=CCOc1c(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cccc1OC 408804500 XXUZXRWJFJMDIU-PKAZHMFMSA-N 452.620 6.013 30 40 JKEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1 408885882 GIJOZPNPYXESCZ-NHDPSOOVSA-N 476.901 5.804 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4c(Cl)cccc4Cl)cc3)S2)cc1 408892452 ZMCBXFUZEBVBMO-XKZIYDEJSA-N 469.393 6.772 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)c(OC)cc2OC)C(=O)N1C 408910777 HWTAUEBUIYRZNC-ZHUAHHRVSA-N 461.381 5.263 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)S/C1=N\c1c(C)cccc1C 408914390 WOFVWBPRQASVHY-YQMVTHACSA-N 490.600 6.654 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)cc1 408963719 ORZUYZHSOMQBQK-HYARGMPZSA-N 461.499 5.074 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)S2)cc1 408964382 GPHPWNWXOXJPQW-ZVHZXABRSA-N 468.538 5.798 30 40 JKEB C#CCOc1c(Br)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409240162 FSSSJNZZWPAZPX-KZWMQRDFSA-N 489.366 5.233 30 40 JKEB C#CCn1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21 409320471 BFJHMVFPIPUEGG-UHFFFAOYSA-N 487.401 5.677 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Br 409323827 QZMHBYXNGSXKBR-UHFFFAOYSA-N 463.173 5.146 30 40 JKEB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1 409330190 KJXJENFLUUQJPP-YDZHTSKRSA-N 471.538 5.617 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409358351 FBAMPHGSEIQBGU-UHFFFAOYSA-N 493.485 6.244 30 40 JKEB CC[C@H](C)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531209826 HJKAVRZDZACOLS-XFRWHIHTSA-N 456.384 5.516 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc(C)cc2)c1C 1531339546 XNOBRRJBCKQYCG-HVAQTUQNSA-N 491.433 6.271 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(F)c2)cc1OC 648478 ZPYJLMNAURGBIH-HRFSGMKKSA-N 493.575 5.404 30 40 JKEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)OC(C)C 713179 CODCKESUIGATJX-UHFFFAOYSA-N 496.600 5.426 30 40 JKEB O=[N+]([O-])c1ccc(SN=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1 1787219 ZLFOFNJAIYQIIH-UHFFFAOYSA-N 470.394 7.177 30 40 JKEB CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccccc3Br)=C1NC2=O 1797755 FGKCCHSEOUCNPO-UHFFFAOYSA-N 465.372 5.388 30 40 JKEB COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccccc1Cl 2237921 VEUXQASRKMWWID-JJFYIABZSA-N 487.802 7.020 30 40 JKEB CCOC(=O)c1c(/N=C/c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)sc2c1CCCC2 2280879 UVWKVOPGXODRBF-BRJLIKDPSA-N 468.531 5.793 30 40 JKEB CCCCCCCOC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12 2371016 DGJYZYDDYLQYER-UHFFFAOYSA-N 450.970 5.996 30 40 JKEB COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC 2765643 FINYWJVWWNXNIP-NSYGIPOTSA-N 493.625 5.613 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCC3 3318748 HJQHQSKFJUZKAN-LBPRGKRZSA-N 479.549 5.271 30 40 JKEB N#CC1(C#N)[C@H](c2ccccc2)C[C@](O)(C(F)(F)F)[C@H](C(=O)C(F)(F)F)[C@@H]1c1ccccc1 8694212 OFYBRSREMVRCFU-RYLXDESZSA-N 466.381 5.032 30 40 JKEB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccco3)c3cc(Br)ccc32)c1 8927728 NSLNJRDOWKMWCO-REJWQLKLSA-N 480.358 5.066 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(Cl)c3)sc2c1 8980892 CDUQRYYYQUBOGP-FQEVSTJZSA-N 480.929 5.724 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9046459 CPLYDMHVZCEVMC-JOCHJYFZSA-N 485.521 5.604 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 9158481 IXXODBPPSKKFFT-XMMPIXPASA-N 476.960 5.692 30 40 JKEB Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1 9264296 JSDBJYDKJDDPFX-RCRUUEGKSA-N 489.575 7.194 30 40 JKEB COc1ccc(C(=O)Oc2ccc([C@H]3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2)cc1 9425280 JSCOTZHDMRVFOS-HHHXNRCGSA-N 468.553 6.136 30 40 JKEB CC(C)=CCCC1=CC[C@H](/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)[C@@H](C)C1 12660097 GYWGPHKZANOTEQ-VISNFXCDSA-N 467.411 6.193 30 40 JKEB biogenic CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C)cc3)sc2c1 13548559 IUQYTBUFMJYWCO-XMMPIXPASA-N 484.577 5.959 30 40 JKEB CC(C)Oc1c(Br)cc(Br)cc1/C=N/c1sc2c(c1C#N)CCC2 16575575 KHEXOAHHVKHOHQ-LSFURLLWSA-N 468.214 6.171 30 40 JKEB CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(/C)c4ccc(OC)c(OC)c4)c3c2C1 16713286 VXFABPRHRWMLAD-FOCLHDTISA-N 452.624 6.086 30 40 JKEB O=C(Nc1sc(N/N=C/c2ccc(Cl)cc2)nc1-c1ccc(F)cc1)c1ccccc1 16751611 NDRUKSJSFJPNOI-VULFUBBASA-N 450.926 6.301 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 17242364 LFXLHFJLMZDXSZ-HXUWFJFHSA-N 488.569 5.583 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(O)c1 19923338 DGBRVNRRAZLTCI-SANMLTNESA-N 478.633 5.571 30 40 JKEB C=CCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 22110630 VDFUYWLKVBKEFD-UHFFFAOYSA-N 499.196 5.128 30 40 JKEB CCOc1ccccc1/N=C/c1ccc(OCc2nc(Cl)c3c4c(sc3n2)CCCC4)cc1 28219489 HRXYAEHIRORZDN-RWPZCVJISA-N 478.017 6.952 30 40 JKEB CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 97945765 AHLBNYSZXLDEJQ-XUJYPJAKSA-N 495.745 6.882 30 40 JKEB in-vitro CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(Cl)cc1Cl 100355170 FVSZVSBJUQBWPK-RRAHZORUSA-N 472.570 8.273 30 40 JKEB O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc([N+](=O)[O-])c3)c2-c2ccccc2)cc1 100477734 IVVSZMZSTPIUIT-TWKHWXDSSA-N 488.503 7.378 30 40 JKEB CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCC 100503838 WUIBTWNSOAVPHS-XINOORGGSA-N 462.803 10.654 30 40 JKEB CCCCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@@H](CC)CCCC)C2=O)c2ccccc21 100798617 IUVNMAQKDHCNLI-ZABCRHKISA-N 472.720 6.791 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3C)N(c3ccc(F)cc3)C2=O)Sc2ccccc21 102144335 XOGXEWJFKRWNNC-SMTACHQSSA-N 461.587 6.703 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)cc1 102704306 BNJWSOXPFCVRHW-ONQGDUAMSA-N 485.580 5.341 30 40 JKEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(-c3ccccc3)s1)C2=O 252503887 VGZYSFLMWKRVEA-HFCKANASSA-N 458.667 7.301 30 40 JKEB COCCN1C(=O)/C(=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)SC1=Nc1ccccc1 260565574 JBSVWOBSSUGXHK-YMTQWUKOSA-N 475.658 6.347 30 40 JKEB C=CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(F)cc1 408569508 JIUDMVNOMYUHLL-LJQANCHMSA-N 493.358 5.152 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccccc1C 408663932 PEQBOORUKYXOLK-UHFFFAOYSA-N 466.622 6.650 30 40 JKEB O=C(O)COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1Cl 408849787 ZBAMHZDIVURCBB-GWISFZTMSA-N 492.984 5.476 30 40 JKEB COC(=O)c1ccccc1/N=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 408850725 DDIZKOOVGPRGBM-JJFYIABZSA-N 450.741 6.384 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)cc1 408884569 ZSXOZOLUPZZMSU-BRJLIKDPSA-N 483.804 5.847 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(C)c(C)c1 408899938 WPCOCVZVXNEJOU-UHFFFAOYSA-N 472.581 6.409 30 40 JKEB CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O 408913042 PGABEFXCCIRQMQ-DOGKOTLKSA-N 463.002 7.164 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3OCc3ccccc3)C(=O)N2Cc2ccccc2)cc1 408915432 YIWCKYYBIDMRQC-JBXMWWLNSA-N 490.628 7.378 30 40 JKEB O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1OCc1ccccc1F)C1=C(CCCC1=O)O2 409047097 MZLAJMWVQQTYSE-UHFFFAOYSA-N 487.354 6.840 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccccc1Cl 409080625 NKJRUOAATOXTSY-YIKLROOMSA-N 493.072 7.762 30 40 JKEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1Cl 409089173 HQAMYHWHOWPIJE-MTJSOVHGSA-N 486.424 5.834 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(C(=O)O)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 409092953 XBMSJYGBXHXQIG-RDYICOSNSA-N 495.044 7.254 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc2ccccc2c1 409108855 WOYLBWNCMNSPAG-IURWMYGYSA-N 485.893 6.941 30 40 JKEB CN1c2ccccc2Sc2cc(/C=N/c3sc4c(c3C(=O)Nc3cccnc3)CCCC4)ccc21 409149914 VJVLNUIOGUYKJZ-OKCVXOCRSA-N 496.661 7.257 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409169370 YABGKSVCHOVSHD-OEAKJJBVSA-N 492.934 5.893 30 40 JKEB COc1cccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)c1OC 409181943 GYWHIQGDMPTCAI-CUVDRZIWSA-N 463.965 5.124 30 40 JKEB Cc1ccc(/N=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1 409212519 QNKXXOADOCZPIS-LUOAPIJWSA-N 469.246 7.772 30 40 JKEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCc1ccccc1F 409214460 XPOIIXILCPVURD-LGJNPRDNSA-N 489.328 6.385 30 40 JKEB Cc1ccnc(Sc2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)n1 409269775 DPOPYKQXACTFHM-MUFRIFMGSA-N 488.638 6.150 30 40 JKEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(F)c(N4CCCC4)cc3C)cc12 409278800 GABDTTIMWFOOKM-UHFFFAOYSA-N 496.542 5.748 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F 409313465 BSUAMPVQTJDQLQ-INIZCTEOSA-N 485.401 5.684 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409329301 DILXKCZGTAQTOP-UHFFFAOYSA-N 452.967 5.824 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409331739 HQDWBDSJRHOFBD-LLVKDONJSA-N 463.719 5.116 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1 409350091 SMOJRNNWYDAZMS-UHFFFAOYSA-N 479.005 5.889 30 40 JKEB O=C(CO/N=C\c1ccc(OCc2ccc(F)cc2)c(Br)c1)Nc1ccc(Cl)cc1 409370333 OYWXLCSSHOESHO-ZRGSRPPYSA-N 491.744 5.810 30 40 JKEB C#CCn1c(C)c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531269993 SKCOKIHRKHMNAN-WJGWSCHNSA-N 475.390 5.451 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1cccc(C)c1 1531275232 JIXUGGBJKGSRIN-AEIQVQRHSA-N 463.379 5.654 30 40 JKEB C=CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531384995 OXUYGTKEZUKZIE-JFLMPSFJSA-N 494.776 5.926 30 40 JKEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(C2=C(C)[C@@H](C)[C@H](c3ccccc3)C2=O)cc1 1554503382 HJZCKAFDBUYDNF-IIUZQZGQSA-N 462.553 5.653 30 40 JKEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2Cl)cc1OC 678933 OVOWDFHDMRVDDJ-DWXRJYCRSA-N 496.003 5.670 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5ccccc5)nc34)c2C#N)C1 994587 WESXCHZAKADSGL-ZDUSSCGKSA-N 481.503 5.725 30 40 JKEB N#Cc1c(SCC(=O)Nc2cccnc2)nc(-c2cccc(C(F)(F)F)c2)c2c1CCCC2 1073681 RHONMTMPNGIKHG-UHFFFAOYSA-N 468.504 5.644 30 40 JKEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2C1=O 2367310 UQRJKMSGFTZONK-VROXFSQNSA-N 487.335 6.214 30 40 JKEB COc1ccc(-n2c(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)nc3ccccc32)cc1 3262352 JKVARYFJQWNPRL-YZSQISJMSA-N 469.610 6.007 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccc(Cl)cc31)CCCCCC2 8415720 YDKUHBXISZKNJJ-UHFFFAOYSA-N 492.069 7.187 30 40 JKEB Cc1ccccc1NC(=O)c1c(C)nc(SCc2ccccc2)c(C#N)c1-c1cccs1 8951204 LYWWFBYSJLCOLM-UHFFFAOYSA-N 455.608 6.843 30 40 JKEB O=C1N/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S[C@@H]1Cc1cccc(Cl)c1 9363688 XLNAAHMOQOKEIA-SXPOYZCRSA-N 478.788 6.071 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9459769 PHRQPRANCBKWPF-AREMUKBSSA-N 469.537 5.360 30 40 JKEB COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1 9483329 WRDRWIGWSHSIMM-NDEPHWFRSA-N 485.584 5.221 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1 9490964 KPJUUGCWQZJZMU-YPAWHYETSA-N 490.673 5.695 30 40 JKEB CC(C)c1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O 12778472 MQDIBVNULQTEFY-UHFFFAOYSA-N 482.609 5.548 30 40 JKEB C=CCN1C(=O)/C(=C/c2cn(CCOc3ccccc3[C@H](C)CC)c3ccccc23)SC1=S 13942277 ISJRUFMGJDCQEK-DWGAWOTKSA-N 476.667 6.621 30 40 JKEB Cc1cc(C)cc(N/C(S)=C(/C(=O)c2cc(C)n(Cc3cccs3)c2C)[n+]2ccccc2)c1 14357067 PVOINBFVAYEEMQ-UHFFFAOYSA-O 474.675 6.170 30 40 JKEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccccc1 19898806 FYGUCFLMSLLQTR-AREMUKBSSA-N 462.505 5.652 30 40 JKEB COc1ccc2[nH]cc(CCNC[C@@H](O)Cn3cc(/C=C/C(=O)c4ccccc4)c4ccccc43)c2c1 33434114 NTTZOXUEAFJPFP-IGQYLQMFSA-N 493.607 5.221 30 40 JKEB Cc1ccc(N2C(=O)C3(CCCCC3)[C@H](N3CCCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 33435837 LCMBUHRRZJSWPW-LCBNBYOJSA-N 473.705 6.514 30 40 JKEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 33834370 LTHNVTNWGAVCSG-WSNNEZGNSA-N 489.568 5.045 30 40 JKEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)C(=O)N1CC 59104194 NUKOTBVLKKRECB-MKIIFEJHSA-N 479.429 6.283 30 40 JKEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)cc(Br)c3O)S2)c(C)c1 59459401 QGOUXPQWURUDJY-CHHVJCJISA-N 482.197 5.426 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)Nc1ccccc1[N+](=O)[O-] 59474791 ZIPFVHQIMRRRNW-WYMPLXKRSA-N 482.974 6.339 30 40 JKEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2ccccc2O)ccc1N1CCCCC1 59489814 YASTWBOSFJZWFG-WPWMEQJKSA-N 471.667 5.436 30 40 JKEB Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)c2C)cc1 83309995 MXPVHQPQENSEQA-ZDBHGGSHSA-N 491.660 7.075 30 40 JKEB CCCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1 98045081 LIGKKWWISZQFKV-UHFFFAOYSA-N 457.530 7.328 30 40 JKEB CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS 100308698 RMWYPWWSHQINQP-UHFFFAOYSA-N 468.920 12.249 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 100340498 ASCWGEMODSKYOK-MRJHHRETSA-N 498.413 5.249 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N/c1cc(C(C)C)c(O)cc1C 100499545 FCAKFCGDFKJGHE-TZDKTLMISA-N 495.670 6.383 30 40 JKEB C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 100741368 IDKGHWGKWDZODC-FFXQFWHHSA-N 451.695 8.929 30 40 JKEB biogenic CN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N/c1ccc(C(=O)O)cc1 100937165 GQVGUAFHVHQSFQ-MDUOJIKQSA-N 473.337 6.185 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 101072478 UYQMFRQRYYTMJK-MOBKVPTQSA-N 462.343 5.379 30 40 JKEB C[C@@H]1CCc2c(sc(/N=C\c3cc(Br)cc(Br)c3O)c2C#N)C1 101206649 BVDSWUURBXTKSL-AIQNYSBSSA-N 454.187 5.726 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102169817 FWGCWSZANYONMJ-NPJIAGGLSA-N 456.542 5.047 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 102719740 BUQRWBPXFQIFOE-NPJIAGGLSA-N 466.537 6.060 30 40 JKEB CCCCCCCCCOC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12 102818170 BDXQIDNRRKKQIA-UHFFFAOYSA-N 460.578 6.072 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 102931229 BUDHECPAZSDKEI-MOBKVPTQSA-N 493.357 5.259 30 40 JKEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 108132680 AKKOXRABACNYIA-NRFANRHFSA-N 469.010 5.220 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)[C@]12C=CC(=O)[C@@H]1[C@H]1C=C[C@H]2CC1 118936619 GKZJKWBFGVSZTM-MBWYVLOKSA-N 474.641 5.768 30 40 JKEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223137944 AOBLNGBAYZKPBL-AREMUKBSSA-N 461.005 5.215 30 40 JKEB C=CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OC 408757974 FDQGGDMRELNHCF-UNOMPAQXSA-N 473.392 5.531 30 40 JKEB COc1ccccc1NC(=O)COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1 408802695 GDZULORGMUJDDF-CEUNXORHSA-N 452.510 6.256 30 40 JKEB Cc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1ccc(F)cc1 408855116 CDLZTMDXQQFKBG-LQNQUEJISA-N 471.601 7.176 30 40 JKEB COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N([C@@H]2CCCC[C@@H]2C)C1=O 408873192 OGSRPLVTEADVMQ-DVDBHOBESA-N 456.611 7.031 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)N1C 408909305 CJKZMMLIRZKHCH-HFKVMNANSA-N 466.946 6.094 30 40 JKEB CCCN1C(=O)/C(=C\c2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N\c1ccccc1 408912746 RGIXSICDTQCHLO-DRSSFZSDSA-N 465.622 7.012 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)N1C 408914407 UTCDQNAWWJDPMG-KBYIAWMASA-N 493.028 6.724 30 40 JKEB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc(Br)c1OCC#N 408985812 NJZYBPILLUBPJE-UHFFFAOYSA-N 460.353 5.006 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccc(Cl)cc1 409079474 BKEZJNNRHBHAGK-USXILQPXSA-N 457.382 7.267 30 40 JKEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 409082599 QIIRDNPJVXUHKS-RLRMVDLFSA-N 481.404 7.367 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cn(Cc4ccccc4)c4ccccc34)c2C#N)C1 409085401 YZFMCDXFOMTFQO-CISRBEIWSA-N 451.639 7.524 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cc(C)n(C3CC3)c2C)C1=O 409133203 PECPLDDDEXPTSB-STZFKDTASA-N 452.576 5.382 30 40 JKEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409213183 SYJJNQBSVUSZKF-NAKRTNOJSA-N 468.575 5.062 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S1 409229857 AOYKJVGUWMZQNS-LPYMAVHISA-N 478.957 5.817 30 40 JKEB C#CCn1c(C)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21 409297781 MJRNGHYRZKFXOX-UHFFFAOYSA-N 486.531 5.597 30 40 JKEB Cc1ccc(NC(=O)CO/N=C\c2cc(Br)ccc2OCc2cccc(F)c2)cc1 409376779 CWEQJUJWWUJNGI-ZMFRSBBQSA-N 471.326 5.465 30 40 JKEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(Cl)c(Cl)c1 1531208178 LPOMACCJMIKQNM-RMORIDSASA-N 453.167 5.646 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC)ccc2ccccc12 1531263065 IFNBVYNDJARGNF-CVKSISIWSA-N 464.363 5.546 30 40 JKEB CCOc1ccc2ccccc2c1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531347129 ODUMXRRPZUFCNF-ZXSUQFSISA-N 478.390 6.107 30 40 JKEB CCOC(=O)COc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384939 OPNNUCMFMRLRNI-UXHLAJHPSA-N 477.520 5.041 30 40 JKEB O=[N+]([O-])c1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1565673188 ZSPBVFSKMWNFLQ-UHFFFAOYSA-N 453.179 5.415 30 40 JKEB C=CCC(O)(CC=C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772572798 LPLLZSOEZAVGBO-CBDVGZLPSA-N 498.792 7.223 30 40 JKEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC 1077377 LKPXHHSAIDRBPY-ACSYHNTCSA-N 499.567 6.290 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1 2151395 XPOKZKWWZPOBEG-AREMUKBSSA-N 499.010 6.321 30 40 JKEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Cl)c3O)C(=O)N2C)cc1 2167561 AMCJLFVXKHWLTK-UJJGPDFLSA-N 495.782 5.219 30 40 JKEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)S2)c1 2307443 IROBVWAQBXBRMZ-JAIQZWGSSA-N 498.358 6.126 30 40 JKEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c1C 2628471 YMUSHOBSTLVVRK-UHFFFAOYSA-N 463.990 5.618 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S 2918937 WLFTZBZBBOKFSH-YVLHZVERSA-N 450.368 5.600 30 40 JKEB Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccc(Cl)cc1 3052451 CXMAQFKCQADJID-OPEKNORGSA-N 453.873 5.576 30 40 JKEB Fc1ccc(-c2nc3cc(/N=C/c4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)c(Cl)c1 3191524 DYJIYQWWZTVTMG-XKJRVUDJSA-N 485.729 8.605 30 40 JKEB COc1cc(C=NNC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1ccc(C)c(C)c1 4047794 ZFOMHNPGRQYBLY-UHFFFAOYSA-N 484.021 5.744 30 40 JKEB CCOC(=O)c1c(/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)sc2c1CCCC2 6089530 KKSDMFWHWUQSDS-VULFUBBASA-N 485.447 6.724 30 40 JKEB Cc1ccc(Sc2[nH]c(-c3ccccc3)nc2/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1 8733675 VCFZATJFOLWCCK-UVHMKAGCSA-N 487.843 7.943 30 40 JKEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccccc2)cc1 9057163 QSVUJXQLBDPQFO-XOFWUJAUSA-N 479.989 5.509 30 40 JKEB C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2scc(-c3cccs3)c2c1=O 9283891 XRMIUBOVMUHCSM-UHFFFAOYSA-N 470.626 5.036 30 40 JKEB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nnc1-c1cccnc1 9284024 SAHFJVFJHAJFQY-APWZRJJASA-N 472.574 5.440 30 40 JKEB C1=C/C(=N/c2ccccc2)C=C2C1=N[C@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23 9360475 ORCOQVONIHTFKF-BAIJCOJQSA-N 467.616 7.694 30 40 JKEB CC(C)c1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4F)CC3)c3ccccc32)cc1 9434611 YUXWGEHCEKOWJL-IKPAITLHSA-N 456.565 5.196 30 40 JKEB C=CCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2scc(-c3cccs3)c2c1=O 9634864 VEZLYSQFQRYMJY-CYBMUJFWSA-N 484.653 5.106 30 40 JKEB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1sccc1C#N 9783336 NHOGMDZJMFKPEV-CYBMUJFWSA-N 458.012 5.766 30 40 JKEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1 9804797 IAEHHTVHBGGCQC-XDBZFTIUSA-N 482.967 6.734 30 40 JKEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2ccc(F)cc2)ccc1Cl 12600289 CVTYWXRQDREESQ-UHFFFAOYSA-N 477.916 5.357 30 40 JKEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1cccc2ccccc12 13071068 MXIPASCCANSBSF-OBGWFSINSA-N 479.377 7.351 30 40 JKEB CCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 13750868 KKRIAXBMKIOCLP-NEGRWPSESA-N 478.387 5.231 30 40 JKEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(Br)cc1 14081387 ZWRJLTJBQVPJTH-UHFFFAOYSA-N 477.815 5.586 30 40 JKEB C=CCN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1nc(-c2ccccc2)cs1 14723740 RREPUDJGYGXESM-BUHFOSPRSA-N 457.599 5.281 30 40 JKEB O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C/c1cccs1 16970537 FLQGTOKNZSCXLT-DYMLFOFBSA-N 457.620 6.346 30 40 JKEB N#C[C@@](Cc1ccc(C[C@@](C#N)(c2ccccc2)c2ccccn2)cc1)(c1ccccc1)c1ccccn1 17175817 SPAPFXIWIAYYAT-AQOUDTPCSA-N 490.610 6.581 30 40 JKEB CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19840516 WAZJWXALBYJWJK-UHFFFAOYSA-N 451.607 5.847 30 40 JKEB CCc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 21722632 JMVZFYUDLAFDSH-NDEPHWFRSA-N 469.585 6.097 30 40 JKEB O=[N+]([O-])c1ccc(-c2sc(/N=C/c3c4ccccc4cc4ccccc34)nc2-c2ccccc2)cc1 25868301 QOVXUVFXLMFGIM-ZCTHSVRISA-N 485.568 8.442 30 40 JKEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCc2ccccc2C1 33324478 BJSFPMXMZOAEKM-UHFFFAOYSA-N 476.330 5.710 30 40 JKEB CC1(C)CC[C@]23CC[C@]4(C)[C@@H](CC[C@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 38557294 QXSNOJKVEVATLM-QKEXXJHYSA-N 455.727 7.707 30 40 JKEB CC(C)n1c(/C=C\C(=O)C[C@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 71615098 IZJOKSSEMQWDSZ-MTVZPNFRSA-N 465.565 6.093 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3ccccc3Br)NC2=O)cc1 97966976 YEPNJTMDRMICHL-XLNRJJMWSA-N 487.463 7.080 30 40 JKEB CCCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)cc3)no2)cc1F 97997857 RKIWMJJRIKJXFG-UHFFFAOYSA-N 468.613 8.241 30 40 JKEB Clc1cccc(CSC2=Nc3ccccc3/C2=N/Nc2c(Cl)cc(Cl)cc2Cl)c1 100403614 MOBLLLAFSIEHDR-DIBXZPPDSA-N 481.235 8.093 30 40 JKEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])c1 101128175 JOWLWJGOBCBCAR-VHAJSEAWSA-N 460.515 5.068 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)cc1 102503144 GJKJDHIGWDGRNX-JBCNATCCSA-N 460.486 5.070 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 102537481 GAWQMDMEQGTCPC-IUKMQXEJSA-N 470.569 5.318 30 40 JKEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)sc1C 102875936 OEQNGQMLMXORDZ-SELCWUDQSA-N 459.354 5.693 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 102883322 JRQPSFZTOJLFAJ-HOGKFDNTSA-N 474.513 5.460 30 40 JKEB COCCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccc(Cl)cc1 105757619 WQIFNMMYMZFXOE-BPMVYWJCSA-N 467.978 5.100 30 40 JKEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)n2)cc1 215682205 XPWSLEULLFVPAZ-PMACEKPBSA-N 471.626 5.892 30 40 JKEB COc1cc(/C=N\c2ccc(Cl)cc2Cl)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408542693 NGKZPXVUKPSIDE-LQNQUEJISA-N 497.422 6.958 30 40 JKEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OCC 408565208 BHQQOHIHMXUZOB-OAQYLSRUSA-N 474.970 5.303 30 40 JKEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)S1 408879916 HRODABVTSKRHGR-JAIQZWGSSA-N 468.918 5.507 30 40 JKEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cn(C(C)C)c3ccccc23)C2=C1CC(C)(C)CC2=O 408892499 BXTRCHMKZBXMIQ-UHFFFAOYSA-N 488.672 6.554 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)OC)cc4C)o3)S2)cc1 408952235 LPEAZGSSRJMELB-HYARGMPZSA-N 462.527 5.332 30 40 JKEB CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc4ncccc4c3)N(C)C2=O)c1C 408961336 RRMKRRBGBNTBRD-VBGBYYPASA-N 480.637 6.747 30 40 JKEB Cc1cc(/C=N\c2ccccc2I)c(C)n1-c1ccc(C(C)(C)C)cc1 408966222 KNYVNTYATZHTAV-MYYYXRDXSA-N 456.371 6.747 30 40 JKEB O=C(NCc1ccccc1)c1c(/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)sc2c1CCCC2 409002416 ZTUGTNZVEFFQTB-FMFFXOCNSA-N 489.644 7.456 30 40 JKEB COc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)S2)cc1 409002613 VRUXENXJWNGBLI-MYYYXRDXSA-N 453.567 5.898 30 40 JKEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccccc1Cl 409056542 RUACDZONOBREGK-AFUMVMLFSA-N 450.951 5.357 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OCC 409080486 DTKDRVZYEVHHPZ-HVAQTUQNSA-N 455.023 6.585 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccccc1C#N 409084965 YLSPMLWIPFKDFI-NYHPFTRHSA-N 483.637 6.981 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3OCc3ccc(Cl)c(Cl)c3)c2C#N)C1 409086006 PQHSOHRWWTZIOB-HGNFZYRHSA-N 497.491 8.407 30 40 JKEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(Sc2ccc(Cl)cc2)cc1 409096926 LKGOYGNZNZOCKE-JAIQZWGSSA-N 491.852 7.690 30 40 JKEB CCOc1ccccc1/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1 409186453 CFHVHPLNKOMCPE-QFEZKATASA-N 489.207 6.940 30 40 JKEB Cc1cccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2)c1C 409208003 DQZXVNSXYIOYAU-DHRITJCHSA-N 473.208 7.158 30 40 JKEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409209701 HWVUUDLLXKLSFG-IPPBACCNSA-N 485.411 7.085 30 40 JKEB CCc1ccc(/N=C/c2cc(I)c(OCc3cccc(F)c3)c(OC)c2)cc1 409212665 RLPKCWVLLHGSFU-VULFUBBASA-N 489.328 6.331 30 40 JKEB CC[C@@H](C)Oc1cccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1 409290838 NKFXZFJOERRWIM-OAQYLSRUSA-N 483.612 6.563 30 40 JKEB C#CCOc1ccc(Cl)cc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O 409326260 JCALLCGQRZCWST-UHFFFAOYSA-N 472.770 5.049 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409343908 JGEWLPZREATHQC-UHFFFAOYSA-N 486.641 6.359 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccc(F)cc2)c(Cl)c1 409402452 IDLWBGXZVAWACS-UHFFFAOYSA-N 483.930 6.317 30 40 JKEB N#CCOc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409405648 OYXDYBZZOKSVMS-UHFFFAOYSA-N 493.748 5.264 30 40 JKEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2cccc(OC(F)F)c2)CC(=O)O3)C1=O 1081801703 NHVWIRPMYWXPCU-AGKWGAAGSA-N 464.420 5.354 30 40 JKEB Cc1ccc2c(c1)N(C(=O)C(C)C)[C@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 1409180 MTMONHXDULPPHE-KPURRNSFSA-N 468.572 6.691 30 40 JKEB CCc1ccc2c(c1)C(O)(C#Cc1ccccc1)c1cc(CC)ccc1C2(O)C#Cc1ccccc1 1564283 JOTQXQTXGWBINN-UHFFFAOYSA-N 468.596 5.700 30 40 JKEB CCOc1ccc(C2=C(/C=C/C(=O)c3ccccc3)[C@H](c3ccccc3)c3ccccc3O2)cc1 1806858 TYFHMHDCIJRSQY-QOCKYVPWSA-N 458.557 7.460 30 40 JKEB CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2354178 SFWUBVAVKUYYDR-OKCVXOCRSA-N 478.556 5.317 30 40 JKEB Cc1ccc(N2C(=O)[C@](Nc3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C 2360969 NBBLODLNJVQQKK-VWLOTQADSA-N 499.558 6.316 30 40 JKEB O=C(C/C(=C\C(=C1\Cc2ccccc2C1=O)c1ccc(F)cc1)c1ccccc1)c1ccc(F)cc1 2389199 GXLLTZUFQPELCM-PLZQRDNESA-N 476.522 7.514 30 40 JKEB COc1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(OC)c4O)cc3)nc2c1 3032360 PYVPBGUGMMDFML-WYMPLXKRSA-N 453.292 5.731 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1O 3208148 BKCWLYIXOOTYSD-WYMPLXKRSA-N 482.290 6.020 30 40 JKEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12 3346010 JPCPFBNPIIORKA-UHFFFAOYSA-N 463.514 6.326 30 40 JKEB Cc1cccc(/N=C2\NC(=S)N(c3ccc(I)cc3)C23CCCCC3)c1 3663100 VIAZMCZCKCPFIV-UHFFFAOYSA-N 475.399 5.727 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccc(C4CCCCC4)cc3)c2)SC1=S 8872415 HWJPBXSJULVNDA-PLRJNAJWSA-N 479.667 6.579 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 9122821 BUCBDPYDZOWXLG-LJQANCHMSA-N 489.380 5.858 30 40 JKEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9313052 OYYXMKUMZAROIK-WTYVLRPYSA-N 495.575 5.396 30 40 JKEB COc1ccccc1C(=O)NC(Nc1nc2ccc(F)cc2s1)(C(F)(F)F)C(F)(F)F 9348414 XZFRCPINKSISBH-UHFFFAOYSA-N 467.366 5.107 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1cccc(OC)c1 9699061 GTRJIEMUWMCBGO-UHFFFAOYSA-N 493.814 5.286 30 40 JKEB CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 9777532 KAMJZBCKPQQQIH-SDZWUPGVSA-N 494.444 6.153 30 40 JKEB Cc1cc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)c(C)n1-c1cc(Cl)ccc1Cl 12559288 OVLIFZLADWEUKU-KBKYJPHKSA-N 459.377 7.110 30 40 JKEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccco1)c1ccccc1N2 12652286 TWVMTKPJRZUAKB-XRHLQHRESA-N 484.939 6.740 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S[C@@H]2c1ccc(OC(=O)c2ccccc2)cc1 14671926 QEBHZUBKTRVKAB-AREMUKBSSA-N 455.579 6.808 30 40 JKEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccc(F)cc3)[nH]c(=O)c21 20134299 ZKQIYWQZPHSSRM-NRFANRHFSA-N 491.588 5.411 30 40 JKEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(Cl)cc1 20358608 BPXMXVZLMXHNSL-RUZDIDTESA-N 490.987 5.059 30 40 JKEB Clc1ccc(CN2CCN(/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 25326335 NMCQCFMAGKGEJE-VUTHCHCSSA-N 455.993 5.344 30 40 JKEB CCOc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1 33922073 MDGORKHUSIPFBI-SZNZDIFOSA-N 453.582 6.036 30 40 JKEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccc(Cl)cc1 59135515 UXDLVDGNHCNQEG-HZHRSRAPSA-N 490.918 6.293 30 40 JKEB Cc1cc(/C=N/c2ccc(Br)cc2)c(C)n1-c1ccc(I)cc1 59426298 RWHQILDGQLZYNZ-WSDLNYQXSA-N 479.159 6.212 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccccc3)cc2s1)c1ccc(-c2ccccc2)cc1 59488384 TXRBPSGQOHYLAY-RDRPBHBLSA-N 464.615 7.689 30 40 JKEB C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@@H]12 63250181 JPGONSRADJKPOD-ABMICEGHSA-N 462.556 5.142 30 40 JKEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccc(Cl)cc1Cl 100393210 IBURXJKXFPXPIE-DEKGPOLGSA-N 484.408 6.293 30 40 JKEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)cc1 101069774 SLLOSMSSMVYEGL-MRJHHRETSA-N 466.306 5.523 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 102528512 SKZSJRNPKMUXQU-JBCNATCCSA-N 476.579 5.691 30 40 JKEB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@H]1c3ccc(cc3)[C@@]2(/C=N/c2ccccc2)c2ccccc21 103755899 ARGBQGWTCNVBIQ-XDQNIIIISA-N 499.526 5.548 30 40 JKEB Cc1ccc(CN(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226018022 HWIKIKRFLUSYHS-UHFFFAOYSA-N 494.016 5.033 30 40 JKEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 408560996 TZBAVJSHWPSEBK-UHFFFAOYSA-N 483.424 6.246 30 40 JKEB CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 408669278 VNWKRNKOFNVARM-UHFFFAOYSA-N 497.592 6.250 30 40 JKEB O=C(O)c1ccccc1-c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)o1 408857381 UNKANFADQFMZRV-NTFVMDSBSA-N 470.550 6.588 30 40 JKEB COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCc1ccccc1C#N 408902215 MAZUDEZQBDNESQ-WSDLNYQXSA-N 457.917 5.605 30 40 JKEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 408913719 NHGRUNXWNVFUKW-UHFFFAOYSA-N 454.478 5.164 30 40 JKEB CCCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1OCC 408941800 PSCAPVDNZGYSTQ-KFWXDBFFSA-N 487.043 8.105 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1 408954723 UVFWIVSOFNZDSS-CVKSISIWSA-N 478.577 5.852 30 40 JKEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)S2)c1 408990226 JZHIZXWMDDUIDP-MOSHPQCFSA-N 462.556 5.649 30 40 JKEB Cc1ccc(C(=O)O)cc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 408994989 KHKHKMGVLSSTDE-LJUMEUDFSA-N 498.604 6.574 30 40 JKEB CC(C)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br 409051116 ADXKQZRQJODMHR-MSBDOUPJSA-N 489.391 5.416 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2ccccc2)c(OCc2ccc(I)cc2)c1 409062951 DKYNXFKYGBFLFI-YZSQISJMSA-N 499.396 6.162 30 40 JKEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCc1ccccc1Cl 409073636 WQCNPNHVDDMLCK-JVWAILMASA-N 450.922 6.705 30 40 JKEB CC(C)(C)c1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(C(C)(C)C)c1O 409093297 YRTKIVSWPKIXQZ-ACXHZZMFSA-N 492.685 7.201 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc(Cl)c1O 409093380 ZIUKLLKKVKAOBP-AZGMEOBCSA-N 497.060 7.270 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccccc1Cl 409107421 RURKDSWXLDMRPD-KGENOOAVSA-N 457.979 6.102 30 40 JKEB Clc1ccccc1/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1 409186762 HORDBTJESIGRSR-MSXFZWOLSA-N 479.599 7.195 30 40 JKEB COc1cccc(/C=N\c2ccc(-n3c(C)ccc3C)cc2)c1OCc1ccc(C(=O)O)cc1 409186979 KKVYHMWOFXFHEH-RHANQZHGSA-N 454.526 6.131 30 40 JKEB COC(=O)c1ccc(Cl)cc1-c1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)o1 409193399 JVDFUROIGVZCFE-PUIHGENOSA-N 481.017 7.221 30 40 JKEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OS(=O)(=O)c1ccccc1 409199754 DFQRMKDAIOCJAY-ZMOGYAJESA-N 450.343 5.829 30 40 JKEB CC(C)Oc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409286112 YROPYJIVNZMYEP-UHFFFAOYSA-N 462.775 5.605 30 40 JKEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289791 IEBIIPVMTNJUGQ-MRXNPFEDSA-N 482.968 6.065 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 409302885 LHYYBLQNALLAJK-HNNXBMFYSA-N 475.346 5.686 30 40 JKEB COC(=O)COc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409309000 ZZCNUMPPDBWIIR-UHFFFAOYSA-N 469.541 5.031 30 40 JKEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 409356834 HODVNTOQVBBSDP-UHFFFAOYSA-N 477.815 5.202 30 40 JKEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1ccccc1C#N 409405493 UYOWEGRTOFKWMU-UHFFFAOYSA-N 486.531 5.405 30 40 JKEB Cc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1C(C)C 1531205368 RCPXHKLSFMIYSL-VYYCAZPPSA-N 479.422 6.183 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c(OC)c1 1531244954 ICCNWSUPZLLYDO-VSRRSJTHSA-N 472.383 5.351 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1Cn1cc(Br)cn1 1061345 MYMANDNWBODLJW-YSURURNPSA-N 455.381 5.265 30 40 JKEB COc1cc(/C=C2\Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)cc(OC)c1OC 2100612 UEQREUPAZNJEEV-FBHDLOMBSA-N 452.890 5.561 30 40 JKEB biogenic N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(F)cc1 2624150 NGWQIAWQFOFUOK-UHFFFAOYSA-N 457.534 5.112 30 40 JKEB Cc1c(/N=C/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C 2886702 LQWHTGKBWHUSCU-STKMKYKTSA-N 482.587 6.846 30 40 JKEB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N(CCC#N)c1ccccc1 3456470 SRSNDVIYJWXFCX-GOSISDBHSA-N 489.000 5.467 30 40 JKEB N#CCCS[C@H]1SC(=C2SC3=C(SCCS3)S2)S[C@H]1SCCC#N 5542354 YUKLHGXOMTYTBG-AOOOYVTPSA-N 466.816 6.626 30 40 JKEB O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1cccc(OCc2c(F)cccc2Cl)c1 8782091 PEUQQRFCERCIAE-ORBVJSQLSA-N 480.750 7.140 30 40 JKEB COc1c(Br)cc(Br)cc1C(=O)Nc1sc2c(c1C#N)CCCC2 8832416 DUJZKMHLYKCXAJ-UHFFFAOYSA-N 470.186 5.284 30 40 JKEB CCCc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sccn23)cc1 8857193 XJYJGZIMCGTILU-OUKQBFOZSA-N 451.389 6.674 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 8896784 QAIOZDRVUDHSNB-HSZRJFAPSA-N 488.540 5.789 30 40 JKEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 9008065 IANCBQKBNFILIX-DEOSSOPVSA-N 482.605 6.685 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 9234802 RGGHUAHVGCIAAW-JOCHJYFZSA-N 492.503 5.756 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 9424632 WMXOBMJPTHBYAI-HFJWLAOPSA-N 468.553 5.307 30 40 JKEB C=CCOc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 12193627 NQCJAPMNXRWPCD-NOZRDPDXSA-N 461.359 6.256 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1ccc(Br)cc1 12346808 QMHMHUVSSLINBV-LJQANCHMSA-N 464.363 5.541 30 40 JKEB O=C1CCCC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 12347914 KBYYRWJOJWROTJ-RUZDIDTESA-N 463.537 5.309 30 40 JKEB CC1(C)CC(=O)C(C(NC(=O)C2CCCCC2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccco2)C1 12402114 XZPFHZRTJULGJB-UHFFFAOYSA-N 494.476 5.572 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O 12447689 AMKBJFQNGDZPIJ-QUGAMOGWSA-N 471.513 5.597 30 40 JKEB S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(-c2ccccc2Br)o1 12485519 JAFDXOAGWHBGFJ-SSDVNMTOSA-N 459.756 6.166 30 40 JKEB COc1ccc(NC(=O)C(C)(C)Sc2nc(-c3ccc(C)cc3)c(C)cc2C#N)cc1Cl 13578800 QPSFLNVRZDEUKI-UHFFFAOYSA-N 466.006 6.409 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc([N+](=O)[O-])ccc1Sc1ccccn1 14007346 JTNLMDMKXMEQGO-RUZDIDTESA-N 472.570 6.363 30 40 JKEB CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N1CCC(Cc2ccccc2)CC1 15906289 QRASSQJRFFKXID-XHLNEMQHSA-N 467.919 5.602 30 40 JKEB COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 17027188 QJCIJVDZHZLZKJ-JOCHJYFZSA-N 474.479 5.409 30 40 JKEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccnc1 19923325 YFZSRQDNJYRCDN-VWLOTQADSA-N 463.622 5.261 30 40 JKEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 20130189 LJLBJUHROKUOIS-HXUWFJFHSA-N 462.329 5.217 30 40 JKEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN(CC(C)C)CC(C)C)C1=O)cn2C 20646714 ZLRZQFAKPQVGFC-KBKYJPHKSA-N 462.590 5.623 30 40 JKEB CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2ccccc21 28182611 DSZQKUWPPDTWGP-ROTLSHHCSA-N 464.348 7.163 30 40 JKEB Cc1ccc(C(=O)C2=CN(c3ccc(NC(=O)c4ccco4)cc3)c3ccccc3S2(=O)=O)cc1 32984165 HKRMLFKTFSBUMA-UHFFFAOYSA-N 484.533 5.490 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 59105942 SALHMRMALITXEU-OEAKJJBVSA-N 492.528 5.393 30 40 JKEB CCCCCCCCCCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1 100073843 QQGCYEYOCMPRCB-UHFFFAOYSA-N 452.727 9.346 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccc(F)cc3)N(c3cccc(C)c3)C2=O)Sc2ccc(Cl)cc21 100200122 XZQLJXYNPSNKHR-ILRPLKKTSA-N 496.032 7.356 30 40 JKEB CCCCCCCC1=NN2C(=N)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)N=C2S1 100268187 VFDIKNKOKSVVTA-CNWYTCMHSA-N 465.535 5.834 30 40 JKEB CCCCCCCCn1c(O)c(C(=O)Nc2cccc(Br)c2)c(=O)c2ccccc21 102495229 NGAUXTWPZVLWQX-UHFFFAOYSA-N 471.395 6.082 30 40 JKEB N#Cc1c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)sc2c1CCCC2 113855514 FSDXFCKBXBPECD-FOKLQQMPSA-N 456.321 6.180 30 40 JKEB COC(=O)[C@@]1(C)CC[C@@]2(C)CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@@]4(C)CC[C@]3(C)[C@H]2C1 238774836 JFACETXYABVHFD-GVAQZREISA-N 464.646 6.786 30 40 JKEB CCCCCCCCCCCOC(=O)c1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 408722145 PDUAVTMTYATPSG-UHFFFAOYSA-N 478.636 8.777 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3cccc(F)c3)c3ccccc23)S1 408862423 YQLPTAXRHHYMBV-QFEZKATASA-N 490.003 6.991 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O 408874676 DYQKXAJIFQMCHJ-IWIPYMOSSA-N 476.960 5.633 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc(Cl)c1OCc1ccccc1 408878352 AVNBGUCYQPNSDS-HAHDFKILSA-N 495.000 6.218 30 40 JKEB C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC 408883473 SYSQEZILAFUJEY-UHFFFAOYSA-N 498.063 6.619 30 40 JKEB Cc1ccc(Cn2cc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c3ccccc32)cc1C 408893487 BYNYLXQSCPEXMR-UHFFFAOYSA-N 450.582 6.007 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(C)C)c4ccccc34)C(=O)N2C(C)C)cc1 408914786 WETVFLPEVLSTLX-KKUKGBFASA-N 458.627 7.195 30 40 JKEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)S1 408945292 NWIXSBMLCRGLSM-NHDPSOOVSA-N 465.962 5.646 30 40 JKEB Cc1cc(C)c(N=C2S/C(=C\c3cc(Br)c(Br)o3)C(=O)N2C)c(C)c1 408955037 VKRPWQLKUXOWCE-FIZBDXDJSA-N 484.213 5.964 30 40 JKEB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(C)cc(C)c4)NC3=O)c2C)c1 408967692 RSUGLXCSCWIZND-IWIPYMOSSA-N 473.598 5.779 30 40 JKEB CC(C)COc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 409057617 QDQFMQLXMNRUSC-UHFFFAOYSA-N 490.471 7.001 30 40 JKEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCc1ccccc1F 409064499 DPRDFJYFMKHKCG-UHFFFAOYSA-N 487.571 5.843 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(OCC#N)cc3)c2C(=O)NCc2ccco2)C1 409076551 ALNYGFIOMAIDPW-CLSXKXNXSA-N 475.614 6.075 30 40 JKEB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1ccc(Cl)cc1 409080663 IXQHIFFTZUJHFK-YNJVHSRFSA-N 480.992 7.072 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(Sc4ccccc4)c([N+](=O)[O-])c3)c2C#N)C1 409111539 JGLHOGUNIVZCGO-CTOFZRSPSA-N 475.639 7.581 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccccc1Cl 409129103 QVTJUGVCFWRZOI-KGENOOAVSA-N 452.938 5.125 30 40 JKEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCc1ccccc1F 409286907 REYNJOZLFCCHOQ-UHFFFAOYSA-N 499.586 6.443 30 40 JKEB Cc1ccc(-n2cccc2C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1C 409287877 AFIJAXDNQLEVAU-UHFFFAOYSA-N 463.379 5.572 30 40 JKEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C)c2)cc1 409291865 YSTJCNNLRMUSIY-UHFFFAOYSA-N 476.374 5.491 30 40 JKEB CC(C)(C)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409299763 RWJWEDMSOFMFOQ-UHFFFAOYSA-N 496.995 6.313 30 40 JKEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(Br)cc1 409306272 PSRXXAMMJOUECQ-UHFFFAOYSA-N 478.733 6.108 30 40 JKEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409354110 YEUYLHNBPRSOMQ-UHFFFAOYSA-N 487.025 5.443 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409354652 AUMQBCMUSTXQFO-UHFFFAOYSA-N 496.976 5.438 30 40 JKEB CCOC(=O)[C@@H](C)n1c(C)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409402428 HXZMNFCKEREWCH-HXUWFJFHSA-N 478.552 5.333 30 40 JKEB COc1cc(F)c(Oc2ccccc2)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409406482 QTYTVPSYGXMDQJ-UHFFFAOYSA-N 465.484 5.886 30 40 JKEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 1531205434 XCMUDWMLPXNMCQ-WGARJPEWSA-N 484.394 5.084 30 40 JKEB Cc1cc(-c2ccc(/C=N/c3ccc4c(c3)C(=O)Nc3ccccc3O4)o2)c([N+](=O)[O-])cc1C 974469 JXZWRAHCNIKGRZ-MZJWZYIUSA-N 453.454 6.580 30 40 JKEB CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(Br)cc1O 2063413 UQGKDFDKSKLMSD-SANMLTNESA-N 492.413 7.016 30 40 JKEB CCc1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(CC)cc43)C(=O)N2c2ccc(CC)cc2)cc1 2085444 CIHWFMXKBRCBDE-XNCFIDCASA-N 481.621 6.505 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Cl)ccc3C2=O)c(OC)c1OC 2398146 YMGYWEYDXMLCME-MTJSOVHGSA-N 466.873 5.201 30 40 JKEB CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2418725 CSCIJOMLQFTJCO-QFIPXVFZSA-N 474.007 5.455 30 40 JKEB CC(C)(C)c1ccc(C(=O)/N=C2/N=C3C=CC(I)=CN3Cc3ccccc32)cc1 3164305 LUNUPZONLZFLPT-HPNDGRJYSA-N 495.364 5.631 30 40 JKEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3cccs3)c2c1=O 3472663 YRHPCNDHEXEDKH-HNNXBMFYSA-N 495.651 5.694 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)cc1 4793461 IUFHXINPUPOGCA-OAQYLSRUSA-N 492.044 6.225 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)n2)cc1 6246162 AKAWNYDTKMKNMC-IBGZPJMESA-N 484.024 7.368 30 40 JKEB COc1ccc(/C=N\Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(F)cc3)s2)c(OC)c1 8869452 DGHKYBPINWTUHP-MBTHVWNTSA-N 490.560 5.973 30 40 JKEB CCn1c(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)nc2ccccc21 8951346 HESQAMXCCTXYQC-UMGQPVNOSA-N 469.592 7.163 30 40 JKEB Cn1c(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)nc2ccccc21 8951350 DRAYNMOIONXFKQ-NYRFQVNLSA-N 455.565 6.680 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 8952676 VATQYYFSJMNJAL-UWPNFEPOSA-N 482.749 7.775 30 40 JKEB biogenic CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(CC)cc2)cc1C 9019101 DKKQJESYVBSFQC-VWLOTQADSA-N 465.590 5.351 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=C3\Sc4ccccc4C3=O)c2-c2ccccc2)cc1 9236147 ZXKDBBCBMLQHMJ-OFWBYEQRSA-N 469.609 8.449 30 40 JKEB CN(C)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1Br 9311636 PQBPLNMINVFKSL-MZURAFEFSA-N 482.403 5.912 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(OC)cc1 13475644 MFOSAQPMOIQETP-ZMPCKTLKSA-N 455.605 5.478 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 14133373 PLYZVWRXZQUCPJ-UHFFFAOYSA-N 450.608 5.207 30 40 JKEB O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)o1 15018399 MIDHXJSAZVUONO-WPWMEQJKSA-N 462.469 5.820 30 40 JKEB COc1ccc(/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1Cl 16226830 QSIQMDGWGOFOHZ-DHRITJCHSA-N 460.755 6.449 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2cccc(OCc3ccccc3)c2)o1 16735227 YTKJQWFIPSEXSH-MHZLTWQESA-N 479.532 5.946 30 40 JKEB CCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N/c1ccccc1Cl 17293525 XDMURMAQKMEKFF-YSKHFVPFSA-N 476.454 6.934 30 40 JKEB COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 18143537 XZWLZKXIAWPSPH-WRHNGFHOSA-N 472.541 5.398 30 40 JKEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(OCC(=O)O)cc2)cc1 18196114 IISITXXVMKBTPE-VWLOTQADSA-N 471.557 5.153 30 40 JKEB C=CCn1c(=O)c2c3c(sc2n2c(SCc4ccccc4)nnc12)CN(Cc1ccccc1)CC3 20310331 CYQOUIDQYSMJTN-UHFFFAOYSA-N 499.665 5.142 30 40 JKEB COc1c2c(cc3c1[C@@H](C#C[C@]1(C)CC[C@@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2 33872040 DVCAFCGULOZKGX-KUWSLDBXSA-N 490.620 5.199 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Nc1ccc(Cl)cc1Cl 34704620 JWQCSXPJADXHHE-KRWDZBQOSA-N 479.194 7.908 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc(Br)c1O 59566617 UGSHGSDAWGEOCY-QPEQYQDCSA-N 474.163 5.362 30 40 JKEB CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)C[C@@H](c2ccccc2)CC1=O 100140342 KJVWLEVGBGEXJL-LJQANCHMSA-N 498.545 6.277 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2F)cc1 102580031 OAXFLONYJPQQFX-MRJHHRETSA-N 471.406 5.479 30 40 JKEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102646255 SZOLTAKFOSQKLT-JLPDLQRYSA-N 483.564 5.421 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccccc3F)sc2c1 102928239 PHVFHRDYEXTVTE-YDJIHCHBSA-N 480.542 5.522 30 40 JKEB Cc1ccc(/N=C2/SCC(C)(C)N2C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)c1 103028570 ZFFKZBQQWLZDQG-ORIPQNMZSA-N 483.593 5.759 30 40 JKEB CCCCCCCCCCCC[N+]1(CC)CC[N+](CC)(CCCCCCCCCCCC)CC1 104177335 MFTDFVITPSCQET-UHFFFAOYSA-N 480.910 9.515 30 40 JKEB CCOC(=O)[C@@H]1/C(=N/N=C(c2ccccc2)c2ccccc2)C[C@@](C)(O)C[C@H]1c1ccccc1 254550545 RHNXRVZLOFJVJW-OYPLCCMISA-N 454.570 5.388 30 40 JKEB COC(=O)c1cccc(/N=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)c1 408542349 LAPKPDLYAMWMIL-FSGOGVSDSA-N 486.568 5.438 30 40 JKEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2)SC1=S 408574747 MODFWXCSYJYPSJ-ODLFYWEKSA-N 458.992 5.053 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3n2C)ccc1OCc1ccc(Cl)cc1Cl 408659831 PQOPUFOPUWPJLC-LGJNPRDNSA-N 455.345 5.914 30 40 JKEB O=C(Oc1ccccc1/C=N/c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Cl)cc1 408737115 JXAVRCPLZJCPSA-AJBULDERSA-N 477.951 7.163 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 408742478 RFAXQHHRZYIXBR-WOJGMQOQSA-N 470.304 5.509 30 40 JKEB Cc1cc(N=C2NC(=O)/C(=C/c3ccccc3Br)S2)cc(C)c1Br 408764845 VSZGIOFNIBFSQZ-DHDCSXOGSA-N 466.198 5.720 30 40 JKEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)S2)c1C 408791202 WRAAARIMVKVBKS-UCQKPKSFSA-N 458.539 5.472 30 40 JKEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2ccc(Cl)c(C(=O)O)c2)NC1=O 408812423 ORTYSXQWLSSABM-BKUYFWCQSA-N 462.914 5.095 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 408842168 NDPWDMQULDGTCI-RUZDIDTESA-N 496.519 5.305 30 40 JKEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1OCc1ccc(Cl)cc1Cl 408845451 FKYJWNFXBDUHSO-GATIEOLUSA-N 489.315 6.452 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(C)c(C)c1 408892906 AIAXBJVKOUKVLJ-UHFFFAOYSA-N 458.554 6.019 30 40 JKEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCc1cccc(C)c1 408911729 OFHCWZGAZBLOTF-DRSSFZSDSA-N 486.637 6.905 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408929020 GKGPMSFDAHBUAR-SYUAUQEVSA-N 472.010 5.668 30 40 JKEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1 408985142 VSSAZNBQXSPMJR-BWAHOGKJSA-N 466.537 5.223 30 40 JKEB Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccccc5s4)o3)S2)c1 408993132 UTGTVTBRLPWNBA-UNOMPAQXSA-N 463.609 6.549 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(C)C)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1 409057633 HQZVQDYWVUQWIP-XHFTXJRRSA-N 454.548 5.052 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409084138 BNYKDAMXLMAMEK-MMTNMYCKSA-N 495.597 5.299 30 40 JKEB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4C#N)C3=O)o2)c(Br)c1 409166309 DHNFVUBVODISHA-NHDPSOOVSA-N 479.355 6.126 30 40 JKEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCc1ccccc1Cl 409201439 MVNXKWGTAKIOHG-RPPGKUMJSA-N 479.201 7.403 30 40 JKEB Cc1ccc(COc2ccc3ccccc3c2/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1 409202012 QCQCWXWSVLPHMN-KKUKGBFASA-N 458.627 6.816 30 40 JKEB COc1ccc(-n2cccc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409300341 YNGAMCHVOUNHLS-UHFFFAOYSA-N 479.378 5.138 30 40 JKEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 409321271 SJOYGICCDROICN-ZDUSSCGKSA-N 492.801 5.615 30 40 JKEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409325337 YBJWZKUAYGXSRR-CQSZACIVSA-N 495.333 5.723 30 40 JKEB COc1ccc(OC)c(COc2ccc(/C=C3\SC(=N)[C@H](c4nccs4)C3=O)cc2)c1 409336491 OHNIZLZZFZDDQN-CIYQCIOESA-N 452.557 5.157 30 40 JKEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 409365242 ZGXJWNPCBSZLBV-UHFFFAOYSA-N 496.658 5.113 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\SC(=Nc2ccccc2)N(Cc2cccnc2)C1=O 409373530 QCPFRXBLXYPLDX-GUNOGENKSA-N 472.589 5.934 30 40 JKEB O=C(COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl)Nc1ccccc1F 409380653 PBSUKKFDEYTSOF-LQKURTRISA-N 467.928 5.084 30 40 JKEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 409405611 OVEUBTHDHANZKC-LATRNWQMSA-N 475.759 5.367 30 40 JKEB O=[N+]([O-])c1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1 1083811773 OASXQECYYBIBOE-UHFFFAOYSA-N 453.179 5.415 30 40 JKEB Cc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1 1531157079 NUGZPBGVCQFHEP-DICXZTSXSA-N 477.406 5.746 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2448952 OXGIPGKXZQPKCS-OAQYLSRUSA-N 478.957 5.834 30 40 JKEB O=P1(N/N=C/c2ccc(OC(F)F)cc2)C=C(c2ccccc2)OC(c2ccccc2)=C1 3201835 NACVMZWTXCRGTA-JFLMPSFJSA-N 452.397 6.517 30 40 JKEB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c(OC)c1 6136501 MRCPUGFTTNCNRG-UHFFFAOYSA-N 481.577 6.035 30 40 JKEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1 6245891 GLGYAQJQCZGDQN-UHFFFAOYSA-N 480.549 6.235 30 40 JKEB CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3 8432257 ZPHGNOBNHWHQNH-UHFFFAOYSA-N 456.677 6.787 30 40 JKEB CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCC 8444047 DMRIFLNQRCKWNA-MUUNZHRXSA-N 460.618 6.809 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Br)c1O 8721666 LNIHIZXFUFYBKL-MXAYSNPKSA-N 491.451 5.917 30 40 JKEB C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 8952122 PNDHMMQVMNVWPV-VFUWXHBOSA-N 484.765 7.568 30 40 JKEB biogenic COc1cccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)c1 8971016 ZNHJREAMNFIKPS-JOCHJYFZSA-N 457.570 5.496 30 40 JKEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 9327924 TZGRUBSPNZOLRB-UHFFFAOYSA-N 494.020 5.918 30 40 JKEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc23)C1=O 9356714 WSLXIAZPDLHOSU-UKAZCEGMSA-N 494.458 6.627 30 40 JKEB CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c1 9851096 PCBQVCYTZRFLQT-HZVWYJMBSA-N 473.598 5.288 30 40 JKEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3nc4ccccc4n32)c(OC)c1 10035361 NSILPKYXIGVCAE-XGCWNURASA-N 485.971 6.123 30 40 JKEB C=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccccc1OC(F)F 12566372 FXQHYZVBBMEPHK-ALSYLCBWSA-N 470.364 5.611 30 40 JKEB N#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 12602710 YFYNJJRXYZSSIV-WUZYOQQESA-N 498.973 7.034 30 40 JKEB COc1ccc(NC(=O)c2c(/N=C/c3cccc([N+](=O)[O-])c3)sc3c2CCCCC3)c(OC)c1 15946509 YAHBMKUTFGMWAL-CVKSISIWSA-N 479.558 5.945 30 40 JKEB CC(C)[C@H](C(=O)Oc1ccccc1C(=O)c1cc(C#N)c(=O)n(C(C)C)c1)c1ccc(Cl)cc1 15982139 MCBCENDAMYSQIS-DEOSSOPVSA-N 476.960 5.530 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br 20068929 BLQZMPZQMRUWRA-UZUQRXQVSA-N 466.375 5.374 30 40 JKEB C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 27027465 VHOCCTGXOMNIHX-RQZHXJHFSA-N 457.603 5.629 30 40 JKEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 27988929 ZLTBJWISBCTEMQ-QHCPKHFHSA-N 495.362 5.732 30 40 JKEB Cc1cc(/N=C/c2cc(Br)cc(Cl)c2O)ccc1NC(=O)c1cc2ccccc2o1 32114622 JPMLUXOJELDTIE-RPPGKUMJSA-N 483.749 6.866 30 40 JKEB O=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H](N2CCCCC2)C12CCCCC2 33435829 JPWALHSQSADKOO-QDHXDVMYSA-N 459.678 6.206 30 40 JKEB N#Cc1cccc(Oc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)c1C#N 35140498 WQQVKFLHXYHBPX-NDEPHWFRSA-N 492.918 6.657 30 40 JKEB CCOc1c(Br)cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc1OC 59533527 UQVVSFYEUQSDOT-ODLFYWEKSA-N 475.408 5.233 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1cccc(C(F)(F)F)c1 102148980 VAVIXVUYGVFHAK-RVDYDHEYSA-N 483.968 6.743 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(O)\C=C\c1ccccc1 102542267 VCYOSUKANVUELY-RIGPGGCQSA-N 494.425 5.796 30 40 JKEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 102608154 RIOZDYAPXGHEJF-CJJGVWJISA-N 496.519 5.197 30 40 JKEB Cc1ccc(N2C(=O)C3(CCCCC3)[C@H](N3CCN(C)CC3)/C2=N/C23CC4CC(CC(C4)C2)C3)cc1 103580434 KYRRYNHYCABSOB-CDPAVPIWSA-N 488.720 5.275 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N/c4ccccc4)N(CCCOC)C3=O)cc2[C@@H](C)CC1(C)C 223535093 FKQXIEFSMWUADR-UDQBIPHUSA-N 477.674 6.439 30 40 JKEB C=C1CC[C@@H]2C(C)(C)[C@H](OC(=O)/C(C)=C\C)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 225415436 RXCOPEUPNGTASP-KTXISJQYSA-N 464.602 6.459 30 40 JKEB biogenic,in-vitro COc1cc(/C=N\c2ccc3c(c2)OCO3)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543129 PHMANPYGVWQLSG-RHANQZHGSA-N 472.541 5.380 30 40 JKEB C=CCOc1ccc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)cc1OC 408727239 ZDXZIAXDOCYLMA-UHFFFAOYSA-N 498.604 5.625 30 40 JKEB COc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1 408739663 YOKCUJHKUJKRIV-XKZIYDEJSA-N 451.979 5.956 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 408763423 DRUXCFHHKBKSDY-NDENLUEZSA-N 469.349 6.104 30 40 JKEB COc1ccc(NC(=O)COc2ccc(/C=N\c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 408806502 JKXNVQDNKSRWRB-QDTIIGTASA-N 462.855 6.136 30 40 JKEB CCOc1cccc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)c1O 408856580 KJPDZUHDLPBXEP-CFFWXSDVSA-N 472.610 6.724 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCc1cccc2ccccc12 408869544 SNQYVPLODBATMC-PKAZHMFMSA-N 498.579 6.848 30 40 JKEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1Br 408919061 SEHNPEOAOUKNOP-MZURAFEFSA-N 483.387 6.245 30 40 JKEB COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)cc2)cc1 408942831 LJOWZSFSZORBSI-MUFRIFMGSA-N 474.944 6.997 30 40 JKEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccc(N(C)C)cc1 408961641 UHWBAPGVHRHWLH-CLHPWSKPSA-N 487.581 5.264 30 40 JKEB Cc1ccc(C)c(NC(=O)c2c(/N=C/c3ccc(OCC#N)cc3)sc3c2CCCCCC3)c1 408972279 OTISFWVMDKEDPQ-UXHLAJHPSA-N 471.626 6.929 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C1=O 409074361 QDFYSOLTYAFYDF-CPNJWEJPSA-N 474.376 5.649 30 40 JKEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)S/C1=N/c1ccc(F)cc1 409241889 SQCIYEXXIZXYQA-GKOYHKHUSA-N 498.421 6.620 30 40 JKEB CC[C@H](C)n1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409296700 IQFZAOLLFOFPQW-IBGZPJMESA-N 460.537 6.618 30 40 JKEB CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409299818 SDGPWEBYAHGXIM-UHFFFAOYSA-N 482.418 5.271 30 40 JKEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(OCc2cccc(F)c2)c1 409302608 GNEFVLOVQYPFGV-UHFFFAOYSA-N 489.506 6.410 30 40 JKEB N#Cc1c(/N=C/c2ccccc2O)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 409335052 NONUYENIQHBOFS-KVSWJAHQSA-N 452.422 5.399 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=N)[C@H](c4nnc(CC)s4)C3=O)c2C)cc1 409336121 LTCORKAPRVPACT-NWJGHBEBSA-N 480.615 5.103 30 40 JKEB C=C(C)[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cc(CC(=O)O)ccc1OCC 585263977 SZNVIGUOEDNERM-SSBQGHHVSA-N 457.010 6.972 30 40 JKEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)CSc3ncnc4[nH]cnc34)CC[C@H]12 685939949 RPLOHIUBYIHFNL-BTGILRMESA-N 464.635 5.162 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1OC 1531231791 ZDOZLXPSVKHPBH-WBILBPDKSA-N 483.410 5.164 30 40 JKEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 1531292271 KFQNTQHKPHUXFU-CVKSISIWSA-N 484.394 5.130 30 40 JKEB Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3C)c2C#N)c1C 2268098 UNCHYFYLJRMSLP-UHFFFAOYSA-N 496.683 5.710 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1ccc(Cl)cc1 2652854 FIJQQSZPUIYIIA-UHFFFAOYSA-N 475.017 6.106 30 40 JKEB O=C(O)c1ccc(-n2cccc2/C=C2/S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 4092136 AYZGCQMAFBPRIT-FFTYPLOUSA-N 477.630 6.113 30 40 JKEB CC(C)CCCC[C@@H]1CCC[C@H]2C/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](CC(=O)O)C[C@@H]21 5699776 VEQKPFLHRUZVGD-NQPQWPESSA-N 488.585 6.405 30 40 JKEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(Br)cc2)C2=C(C[C@H](C)CC2=O)N1 6280947 VZCRFAARRUSFBF-RCDICMHDSA-N 466.379 5.005 30 40 JKEB COc1cc(/C=N/OCC(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccc(Cl)cc1 8690510 KQXMNMCLBVIZNF-MZJWZYIUSA-N 452.938 5.534 30 40 JKEB CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 8695504 LJUGZOUJOZYNCL-ZXVVBBHZSA-N 452.566 5.651 30 40 JKEB N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)Nc1nc2ccccc2s1 8809740 CJMCDNLVTSACPR-UHFFFAOYSA-N 496.592 6.767 30 40 JKEB Cc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O 9209607 GLWQQPQDBQCWJR-JAIQZWGSSA-N 455.329 5.697 30 40 JKEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 9349733 HQDFAVYWOPXCIP-MYYSRTQBSA-N 498.560 5.411 30 40 JKEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nccs2)c1 9540316 OCXGSUQLNPMGJA-UHFFFAOYSA-N 468.387 5.084 30 40 JKEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC 9731837 SHBSARRWBNQCNP-HSZRJFAPSA-N 478.980 5.664 30 40 JKEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2C)c1 12913572 NPMRXPJOJKXHLW-UHFFFAOYSA-N 475.397 5.935 30 40 JKEB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C/C(O)=N/c1ccc(Cl)cc1[N+](=O)[O-])CC2 12995263 PVLQKRQQHPKWSN-HSZRJFAPSA-N 487.965 5.563 30 40 JKEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC1=S 13799473 NXHCUTXMKFHRSV-OQLLNIDSSA-N 451.323 5.005 30 40 JKEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCC2)cc1 14605467 ACUBLVGLIJIIOC-MUUNZHRXSA-N 457.618 5.670 30 40 JKEB COc1cc([C@H]2Sc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 14671917 YIDPZLWSAFHHFI-MUUNZHRXSA-N 471.622 7.176 30 40 JKEB CCN(CC)c1ccc([C@H]2C3=C(Nc4ccc5ccccc5c42)[C@@H](C(=O)OC)C(C)(C)CC3=O)cc1 14945091 KLWMWRPMVLWSLK-NAKRPHOHSA-N 482.624 6.286 30 40 JKEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)cc3C)N([C@H](C)C(C)C)C2=O)cc1 15911426 XKJIYPBYOKWQPU-VFYDMCDDSA-N 465.619 5.511 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1ccc(-c2cccc(Br)c2)o1 16386256 HAIVHDDDWRVDJY-LSHDLFTRSA-N 473.124 5.247 30 40 JKEB CN(C)c1ccc(/C=C/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 17299803 CDSVYHLVHOHWFP-PYMQRWKWSA-N 483.593 5.811 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC(C)C)cc1 20227844 NZGOKGVDHPYTEW-QHCPKHFHSA-N 470.997 5.047 30 40 JKEB Cc1ccc2ccccc2c1CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1 20462771 PKWYJXZUOHWRHU-UHFFFAOYSA-N 485.635 6.022 30 40 JKEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 34721470 LXBGFPPDMMMFGM-YBQHNUSLSA-N 457.574 6.543 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 59145796 SIDHCWGKJRZYGQ-NHDPSOOVSA-N 489.811 7.117 30 40 JKEB CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(C=O)c3)cc2)cc1 59663719 SZIBCWZIFJAKMM-UHFFFAOYSA-N 474.553 6.677 30 40 JKEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388659 UOAJLOBMMYFBMP-RUZDIDTESA-N 483.395 5.445 30 40 JKEB CCN1c2ccc(/C=C3\S/C(=N\c4ccc(Br)cc4)NC3=O)cc2[C@@H](C)CC1(C)C 223533785 ZQKZNWBHHRVPDR-MNAFEPAFSA-N 484.463 6.453 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)S2)c(C)c1 408723888 YTNWGHQHSXKGCJ-OEAKJJBVSA-N 459.527 5.682 30 40 JKEB Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc4ccccc4c3)c2-c2ccccc2)cc1 408733468 YABUSXAFFPLZIC-JWHWKPFMSA-N 462.596 9.024 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C/c3c(OCc4ccccc4)ccc4ccccc34)S2)cc1Cl 408738503 LASMCPDGGPNWRT-QQXSKIMKSA-N 485.008 7.272 30 40 JKEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1 408761169 COGSLMPZLXJSCS-ITYLOYPMSA-N 454.595 6.448 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(C)cc2Br)o1 408790968 SFXKWDDWUAMLSP-QFIPXVFZSA-N 490.353 5.759 30 40 JKEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408859181 MQXOTSOPGLZHQI-QRVIBDJDSA-N 461.949 6.374 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S1 408864180 SVSMPTWCCUKJKM-JAIQZWGSSA-N 453.907 6.017 30 40 JKEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C)cc1 408896830 LIFJLKVCGNPHSU-UHFFFAOYSA-N 477.988 5.937 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)N2C2CCCCC2)cc1 408908497 AAVQWGXYBJRKLT-FUQOYWQNSA-N 487.581 7.100 30 40 JKEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408918854 PTRFHQQIPABCBY-IIBFOZGVSA-N 485.367 5.112 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4ccc(C(=O)O)cc4)ccc4ccccc34)S2)cc1 408967059 RWRFPADGBCOUDP-WGOQTCKBSA-N 494.572 6.317 30 40 JKEB O=C1C(=Cc2ccc(OCc3ccc(I)cc3)cc2)C(=O)c2ccccc21 408996182 OPFXGJRCHKLRDA-UHFFFAOYSA-N 466.274 5.333 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2cc(Br)ccc2OCc2ccccc2)nc1 409065443 LRXVCTWMUOAMFD-KBKYJPHKSA-N 450.258 5.888 30 40 JKEB Cc1ccc(/N=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C 409208596 CTWMPOBUCSBRRB-KKMKTNMSSA-N 493.279 7.536 30 40 JKEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1ccccc1F 409212860 RQYRAPBBBUAOFR-JFLMPSFJSA-N 456.355 6.879 30 40 JKEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)S2)cc1C 409234339 ZKVZCHVCSSBNKR-MFKUBSTISA-N 455.558 6.337 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S/C1=N/c1ccc(OC)cc1 409242026 ZZYLZDJKFLWIBK-UMBRYHGHSA-N 472.488 6.598 30 40 JKEB CC(C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409275916 MWCVOQRBTNGZEB-UHFFFAOYSA-N 466.541 5.545 30 40 JKEB COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409304575 KGPHBUQUBJTGIN-UHFFFAOYSA-N 464.308 6.007 30 40 JKEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O 409337514 YJZLOFCSDPZPSW-UHFFFAOYSA-N 498.377 5.023 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC 409338157 FAMCURWSTDSBMR-VXLYETTFSA-N 475.975 5.438 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCC 409343063 HYFQFEAUHUAWGS-HYARGMPZSA-N 496.541 5.040 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1Sc1ccc(Cl)cc1 409404354 KPWHGETYFNPKFO-UHFFFAOYSA-N 467.981 6.750 30 40 JKEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OC(C)(C)C)cc1 1531385725 YEGLFACNWBOJMW-UZWMFBFFSA-N 490.607 6.531 30 40 JKEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Cl)cc3)o2)ccc1O 706290 SSFFGQBLZKDCRH-LQKURTRISA-N 457.917 6.770 30 40 JKEB COc1ccc(-n2cnc3cc(/N=C/c4nc5ccccc5n4Cc4ccccc4)ccc32)cc1 999153 BCYYQQHVGSLZLK-UXHLAJHPSA-N 457.537 6.183 30 40 JKEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1O 1023047 HAEUSNASLANSPX-RWPZCVJISA-N 457.917 6.688 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 1409175 WSGRMZHZXFIYGB-DJUQAAIZSA-N 480.608 6.560 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 1414773 GQHJRZKCQZGRJM-DEOSSOPVSA-N 474.919 5.781 30 40 JKEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2cccs2)cc1C 1450703 OXKFBPSPFIPFEN-QFIPXVFZSA-N 490.606 6.075 30 40 JKEB COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 1456576 LYYKDMOZZHNVBS-SSOJOUAXSA-N 479.598 5.310 30 40 JKEB COc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 2266553 GIAXXILWARHYKY-UHFFFAOYSA-N 459.337 5.330 30 40 JKEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O)c1ccc2c(c1)OCO2 2422569 HGOBFTULWJUXOK-WNFQYIGGSA-N 455.249 5.558 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)c(OC)c1OC 2430307 PEQUQDBCBABKGA-UUYOSTAYSA-N 452.890 5.561 30 40 JKEB COc1ccc(-c2nc3cc(/N=C/c4ccc(Cl)cc4Cl)ccc3o2)cc1Br 3030284 MQBVBBTYKYTJSU-OPEKNORGSA-N 476.157 7.323 30 40 JKEB COc1cccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)c1 3060332 CTTDUWJXOHNEFK-YDZHTSKRSA-N 454.267 5.859 30 40 JKEB C=CCn1c(C)cc(C(=O)/C(=C(/S)Nc2ccc(Cl)cc2Cl)[n+]2ccccc2)c1C 3303683 OCGZVFOKEXEOPZ-UHFFFAOYSA-O 459.422 5.936 30 40 JKEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 6015358 PRBRLJJDBAQSDI-QFIPXVFZSA-N 467.363 5.064 30 40 JKEB Cc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c(C)c1 6177728 IVBZLZSDEFBHKU-UHFFFAOYSA-N 463.606 6.943 30 40 JKEB CCOc1cc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)ccc1OCc1ccccc1Cl 8820892 GCSYCURFWFWPNW-MYYYXRDXSA-N 493.028 6.826 30 40 JKEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccc(C)cc1 9197451 CNHNPSYAWPSZPS-XODNFHPESA-N 477.819 7.057 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9243485 AINARQNJEZXNIP-IVZQSRNASA-N 460.555 5.373 30 40 JKEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O 9295786 IADRGBGBZKSKMR-XLNRJJMWSA-N 464.587 5.229 30 40 JKEB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727963 JWOGDYIVTVTJSD-MRXNPFEDSA-N 465.648 5.210 30 40 JKEB Cc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccc(Br)cc4)cc3)n2)cc1 9925849 JBPHWMVEWOYWNF-VULFUBBASA-N 478.415 6.906 30 40 JKEB N#CC1(C#N)[C@H](c2cccc3ccccc23)[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@@H]21 15134142 SEVPIYHSTFRYJT-NLDZOOGBSA-N 485.974 6.777 30 40 JKEB CCOc1ccccc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1OC)CC[C@@H](C(C)(C)C)C2 15945862 JPRPJHQCNPRUGF-CJYMLFQTSA-N 490.669 7.309 30 40 JKEB Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 16957594 IPRWXFAJXPKDLK-SAPNQHFASA-N 492.560 6.776 30 40 JKEB in-vivo COc1cc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc(OC)c1OC 32984230 PTJWZXIVRDQEFK-UHFFFAOYSA-N 485.945 5.016 30 40 JKEB COCc1cc(C)nc(N/N=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c1C#N 33958180 DAGMCISDYKYSIO-KKMKTNMSSA-N 455.345 5.740 30 40 JKEB C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 36107559 HZRMDKUQWLAMGL-ZCYQVOJMSA-N 485.798 7.454 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)ccc1OCc1ccccc1 59099050 GHIFKOPAVPOUKC-VULFUBBASA-N 494.414 6.606 30 40 JKEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc1OCC 59224368 FKUOZQRTQXHCSN-ODLFYWEKSA-N 461.370 5.604 30 40 JKEB CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2nc(-c3ccccc3)n3ccccc23)C(=O)C1 100835004 LMJRFUBFSJBOAJ-SANMLTNESA-N 484.596 5.861 30 40 JKEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 102728534 KLXJHGVNGACYAP-MOBKVPTQSA-N 492.959 6.278 30 40 JKEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1 102734015 ZOGCXAFHKWPURE-JBCNATCCSA-N 452.894 5.052 30 40 JKEB CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1ccc(Oc2ccccc2)cc1 103459519 ZKZHVKQTWLQWDR-NJCAQNPBSA-N 494.041 7.126 30 40 JKEB Cc1cccc(CN2C(=O)S/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)c1 106705651 DFKRMXPOMOAFDV-DICXZTSXSA-N 477.589 6.415 30 40 JKEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1cccc([N+](=O)[O-])c1 408593582 QIXHCMJQPHWTNP-ZVHZXABRSA-N 451.435 5.031 30 40 JKEB Cn1c(N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)nc2ccccc21 408652799 IJFVMYRNTNEQJP-DHRITJCHSA-N 469.770 6.014 30 40 JKEB CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(C)ccc3C)c2-c2ccccc2)cc1 408740027 HVUONSJXRYXAKQ-QCFMCPCVSA-N 498.626 8.355 30 40 JKEB C=CCc1cc(/C=C2\C=C(c3ccc(OC)cc3)OC2=O)cc(OC)c1OCc1ccc(Cl)cc1 408744647 ZDGHIYQTIUYWCU-HZHRSRAPSA-N 488.967 6.646 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 408820177 VWFCIOYKMFQNQL-XYGWBWBKSA-N 470.981 6.964 30 40 JKEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1 408847724 RGULNJWJEQIWFK-SRZZPIQSSA-N 485.812 5.468 30 40 JKEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 408857473 OKPISZSENGFHAO-XOVMAZANSA-N 491.838 5.942 30 40 JKEB C=CCOc1c(Cl)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 408864889 ADRUOVBYEQPDBT-UHFFFAOYSA-N 488.927 5.497 30 40 JKEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)N1C1CCCCC1 408908581 AOHUQSHZHRASTJ-AQTFJQEXSA-N 463.603 5.050 30 40 JKEB Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)C(=O)N2C(C)C)cc1 408910660 HJWXEIJIXFQJOR-CIFGJUBISA-N 471.409 7.574 30 40 JKEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc(Cl)cc1 408913532 VJTUHUQEBGZLSZ-GATIEOLUSA-N 461.305 5.720 30 40 JKEB Cc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1ccccc1F 408930120 SHGDLODQQAOKQN-HQKGYENSSA-N 490.604 5.304 30 40 JKEB O=C(O)COc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Cl 408962462 SIASLWUJHYABBY-AWNIVKPZSA-N 492.167 5.655 30 40 JKEB Cc1cc(C)c(COc2ccc(/C=C3\SC(=Nc4cccc(C)c4C)NC3=O)cc2)c(C)c1 408994059 YEWAFTGRYDDFJV-YSMPRRRNSA-N 456.611 6.699 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1cccc(F)c1 409022889 VLQFKIMWUMGRDK-HYARGMPZSA-N 455.551 5.977 30 40 JKEB Fc1ccccc1COc1c(Cl)cc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409042209 BVLDCCATSFFHIS-WBSLIQCRSA-N 481.170 6.425 30 40 JKEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)o1 409056821 ODWVRFHMTNTTHT-PEOCZFDFSA-N 463.471 5.095 30 40 JKEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1 409091033 OOQNLNUXFAIBHX-XKZIYDEJSA-N 474.343 7.070 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OCC 409152360 FBJLQQZAIOJCAO-FYJGNVAPSA-N 484.599 5.047 30 40 JKEB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1 409176846 ZHIGCAZNQUKSFO-LPYMAVHISA-N 457.511 5.056 30 40 JKEB Cc1ccc(COc2c(Br)cc(/C=N/c3cccc(C)c3C)cc2Br)cc1 409212736 QFHWKLPTPICRPD-LGJNPRDNSA-N 487.235 7.466 30 40 JKEB COc1ccc(/N=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1 409216292 JVGSYGYVCWDBBX-KKMKTNMSSA-N 477.775 6.732 30 40 JKEB CC(C)Oc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409282749 NSHYIJPCJWUDNW-UHFFFAOYSA-N 457.917 6.133 30 40 JKEB CC(C)(C)COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409292585 FBQWSQLCUIJRPS-UHFFFAOYSA-N 479.502 6.389 30 40 JKEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409309417 GWCMYMZXIITUSZ-UHFFFAOYSA-N 453.384 5.155 30 40 JKEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409366686 UWDUKJKHVBMZCE-VWLOTQADSA-N 499.640 5.475 30 40 JKEB CC[C@H](C)Oc1cccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531318616 OSQFWGRVECHWEU-PTTGADGSSA-N 456.384 5.732 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(C)cc1 1531382765 KWIXJTYVDWQHCU-UZWMFBFFSA-N 489.575 6.232 30 40 JKEB CC(C)(C)C1=C=C=C(C(C)(C)C)C=CC=CC=C(C(C)(C)C)C#CC(C(C)(C)C)=CC=CC=C1 1547138068 CEWRHDGLFHRJEC-UHFFFAOYSA-N 454.742 9.872 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1)NCCc1ccccc1 3094824 IJYITRXPKGLFTM-CCVNUDIWSA-N 484.021 6.290 30 40 JKEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)c(Cl)c2)c1 3221429 XEELXEDVSOADOZ-UHFFFAOYSA-N 481.368 5.239 30 40 JKEB C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 3372616 YISLASZMDUYDHK-GDLZYMKVSA-N 497.664 6.939 30 40 JKEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2 6143653 DTBJOKMPLGEHEC-HSZRJFAPSA-N 499.636 5.828 30 40 JKEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc([N+](=O)[O-])cc1 6474165 WJMHKQHTDVZXBE-UHFFFAOYSA-N 485.952 6.824 30 40 JKEB C=CCCCCCCCCCCCCCC[C@H](CC(=O)NC1=NN(c2ccccc2)C(=O)C1)C(=O)O 8397145 OSCANHQPEAEJAV-XMMPIXPASA-N 497.680 6.591 30 40 JKEB CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl 8986539 LDHPDNDMFBVXGY-XDBZFTIUSA-N 491.418 7.304 30 40 JKEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OCC 9232355 RUSXUINEVUQBNW-XSFVSMFZSA-N 476.019 6.108 30 40 JKEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1 9232536 NHRNFWHPVKLWEZ-HSZRJFAPSA-N 488.540 5.844 30 40 JKEB CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(OCc3ccc(F)cc3)cc2)=C(O)C1 9310432 XYUMVHITFZHWFK-UHFFFAOYSA-N 492.587 6.891 30 40 JKEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9462970 WQIZVCHJIDPPEY-MHZLTWQESA-N 499.563 5.415 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCOC)cc1 9507529 MSVRLRJBEACVHP-MHZLTWQESA-N 485.580 5.361 30 40 JKEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC 9764287 ZAZDQPBWXJKZFK-RUZDIDTESA-N 471.509 5.403 30 40 JKEB COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@H](C(C)(C)C)C3)cc1 9907666 MPHIMVRABONFDG-HJHSVFMCSA-N 476.642 6.919 30 40 JKEB COc1cccc(/C=N/Nc2ncc(-c3cc4cc(Br)ccc4oc3=O)s2)c1 12285248 MQEYDPXPGHURIK-AUEPDCJTSA-N 456.321 5.134 30 40 JKEB C=CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1 12363606 CNLXIBMEFGRUCF-JOCHJYFZSA-N 486.637 6.371 30 40 JKEB Fc1ccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 12374613 PSASXDQLCWNUNB-KIBLKLHPSA-N 484.278 5.908 30 40 JKEB CCCCN1C(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 13770491 LLIKZOZVOFMCEB-VWLOTQADSA-N 478.555 5.301 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 14133356 LRNLJVUJZPHIND-UHFFFAOYSA-N 497.835 6.043 30 40 JKEB COc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1 15188098 KPZZERWHDWXWKG-FTFBESHGSA-N 458.605 7.323 30 40 JKEB O=C1[C@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Cl 15223666 OIHKCXFJPFFNMS-CJWNEDCRSA-N 488.974 6.293 30 40 JKEB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)c1ccc(Cl)c(Cl)c1Cl 15911563 FENUDQWZGVDEDC-VQHVLOKHSA-N 474.602 7.403 30 40 JKEB CC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)c1 16321519 CLHGIBXECOSZAZ-DHRITJCHSA-N 457.755 6.108 30 40 JKEB Cc1ccc2nc(-c3ccc(/N=C4\C(=O)N5c6c4cccc6[C@H](C)CC5(C)C)cc3)sc2c1 16348737 OOAKNBWLLOUSFM-QITHXXROSA-N 451.595 7.025 30 40 JKEB COc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 16692740 RCDGHKBQHKJXLT-AFUMVMLFSA-N 474.498 5.392 30 40 JKEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 20134108 DJDDJTZOVYQQQQ-VWLOTQADSA-N 478.633 5.303 30 40 JKEB C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(CCC)SC3=NC2=O)cc1 27533924 PBJQCMPHBHVQQU-FODUTYMCSA-N 474.586 5.292 30 40 JKEB CCn1cc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)c2ccccc21 33561113 UPAYAWVQNCXDMY-KCSSXMTESA-N 475.548 7.228 30 40 JKEB N#CC1(C#N)[C@@H](c2ccccc2)[C@@H](C(=O)Oc2cccc(Cl)c2)N2c3ccccc3C=C[C@@H]21 34144936 AHTVCUCCYWJVPQ-DSITVLBTSA-N 451.913 5.347 30 40 JKEB COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(F)c(Cl)c1 34898287 CFTFMRGBPAYPBM-UHFFFAOYSA-N 465.956 6.242 30 40 JKEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646602 QQAMPJQOPBRGFJ-YVLHZVERSA-N 460.298 6.053 30 40 JKEB COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)ccc1OCc1ccccc1 59224221 VBLLCXXXPXQLBW-QRVIBDJDSA-N 464.974 6.128 30 40 JKEB CC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 68568575 YODYACHGCKMUMD-UHFFFAOYSA-N 490.153 6.365 30 40 JKEB CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 97949483 FEHHQKIFWAHPLZ-UHFFFAOYSA-N 470.683 5.793 30 40 JKEB CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)cc1 97968963 HTKSVDYVKDGGBW-JWGURIENSA-N 476.564 7.336 30 40 JKEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@@H]1CC(=O)N(c2ccccc2)C1=O 100084484 RJIZDWDXJVDZEL-QGZVFWFLSA-N 459.474 5.125 30 40 JKEB Oc1ccc(Br)cc1/C=N/c1ccc(C23C[C@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1 100484383 ZHWRGVYIQPLOJN-TWJWPTHRSA-N 486.453 7.695 30 40 JKEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1 102929266 WTWMODYDTVZXMW-CJJGVWJISA-N 487.552 5.254 30 40 JKEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 102930779 DWMPGVMNGDYFHK-DFXXOVSGSA-N 498.623 5.256 30 40 JKEB COc1ccc(/N=c2/scc(-c3ccc(Br)s3)n2/N=C/c2ccc(F)cc2)cc1 102960043 CCPYDTCEMYSSTE-JWMDJXKXSA-N 488.407 6.303 30 40 JKEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C\c1ccccc1C(F)(F)F 118917161 LNPBGIMDMAMUHR-YEMWIRQXSA-N 458.568 6.804 30 40 JKEB CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 408537944 IJUNRUOHPBXHKY-QNGOZBTKSA-N 499.951 5.654 30 40 JKEB CCCCCCCCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Cl 408539279 GLFNQSMCRKAFRN-QNGOZBTKSA-N 459.417 7.539 30 40 JKEB COc1ccc2[nH]c(-c3ccccc3)c(/C=C3/SC(=Nc4ccccc4Cl)NC3=O)c2c1 408773955 NFYDWWQPGIUPCX-HYARGMPZSA-N 459.958 6.389 30 40 JKEB CCOC(=O)c1ccc(-n2c(C)cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)c3ccccc34)c2C)cc1 408793130 DCFJRGMMBNGPBX-VWLOTQADSA-N 496.563 5.012 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C\c2ccc(I)cc2)sc2c1CCCC2 408851812 ACHOLOPXBAVCNH-OYKKKHCWSA-N 486.378 6.234 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)ccc1OCc1cccc(F)c1 408853332 NPZWCXDWJCREIV-MYYYXRDXSA-N 492.572 6.012 30 40 JKEB O=C1/C(=C\c2cc(Br)ccc2O)S/C(=N\c2ccccc2)N1CCc1ccccc1 408914690 XFMHUINSFMLDCZ-IPLYMLRXSA-N 479.399 6.001 30 40 JKEB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3cc(Br)ccc3O)cc1)N2 408939503 MULYZPRNEWXTIM-GOYBLYOSSA-N 459.387 7.040 30 40 JKEB O=C(Nc1ccccc1)c1c(/N=C/c2ccc(Br)cc2)sc2c1CCCCCC2 408970117 AZMSRINJMWTYEJ-WGOQTCKBSA-N 467.432 7.173 30 40 JKEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2)c1 409070951 PNLZTYYBBVZPRR-UHFFFAOYSA-N 456.582 6.666 30 40 JKEB O=C1C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)C(=O)c2ccccc21 409128708 KREVQWBLJDUVEO-UHFFFAOYSA-N 494.747 6.707 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(OCC)c1OCC 409179859 OOKVNLYQTVFNDQ-HZHRSRAPSA-N 494.613 5.504 30 40 JKEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c(C)n1NC(=O)c1ccccc1 409211996 PLWCOMWQQNTSDN-KSVGNYRWSA-N 496.592 5.886 30 40 JKEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409228858 GBLFLCKNFRFBHQ-WGOQTCKBSA-N 482.580 5.712 30 40 JKEB CCN1C(=O)/C(=C\c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)S/C1=N/c1ccc(F)cc1 409244521 DYARFWGCVRAXFI-OOTVXXDJSA-N 494.548 5.774 30 40 JKEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1C 409247359 NFNHLSCTJLFDRR-SSDVNMTOSA-N 470.425 6.909 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)CC)c1 409301044 CGGIXTJVTPUORS-INIZCTEOSA-N 456.384 5.561 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C/C(=O)c3ccccc3)c2-c2ccccc2)cc1 409336112 SFJUUGFKVWCMIO-ZBJSNUHESA-N 483.567 7.494 30 40 JKEB Cc1c(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 409337629 WHYRGJAFADYUBA-OJMCJEEDSA-N 498.460 7.179 30 40 JKEB Cc1ccc(/C(=N\c2sc(-c3ccccc3)nc2-c2ccccc2)N(C)C2CCCCC2)cc1 585152304 MXKOJFXEQYKWFJ-VEWQFJOQSA-N 465.666 8.128 30 40 JKEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccccc1 1531383137 XWTQIGZETYOITC-AJBULDERSA-N 475.548 5.923 30 40 JKEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 1464659 GOENJCNWMRKVPL-QHCPKHFHSA-N 483.549 5.730 30 40 JKEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1Cl 2077273 OBZZJUYIZUREKG-VULFUBBASA-N 493.412 5.592 30 40 JKEB COc1ccc(Cl)cc1-c1nnc(S[C@H](C)C#N)n1-c1ccc(Oc2ccccc2)cc1 2651008 DJTFOIVENANTMB-MRXNPFEDSA-N 462.962 6.393 30 40 JKEB C=CCn1c(SCc2csc(Nc3ccc(C)cc3)n2)nc2sc(CC)cc2c1=O 2651020 GUQBKIQFBCTHBG-UHFFFAOYSA-N 454.646 6.007 30 40 JKEB Cc1c(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c(O)n2c(nc3ccccc32)c1C#N 2761113 KLWUXCNDWTZQQV-AMVVHIIESA-N 477.911 6.585 30 40 JKEB C=CCn1c(SCCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 2890682 NUNVSJSMGHBQPD-AWEZNQCLSA-N 457.596 5.029 30 40 JKEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 6090065 FYTQCMHXWQMWPR-SIBVEZHUSA-N 469.541 5.074 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 6406341 ZCUNXQDXEKGJLI-QFIPXVFZSA-N 467.443 5.805 30 40 JKEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)ccc1OCc1ccccc1 8817045 TYMBAPZAWSAWQM-MHZLTWQESA-N 484.596 5.104 30 40 JKEB COc1ccc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 8832432 RFGUYWNZLDIROX-RNOHYWCBSA-N 473.436 6.194 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 8894144 IFBGIGCPASYPSG-QHCPKHFHSA-N 488.996 6.603 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 8921192 IFFUCWBAXBLFJQ-QFIPXVFZSA-N 490.968 6.131 30 40 JKEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9007829 SGXASFLAEMHQRY-QFIPXVFZSA-N 474.513 5.535 30 40 JKEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 9042931 IDKGHWGKWDZODC-SHWIEXMCSA-N 451.695 8.929 30 40 JKEB CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCC(Cc2ccccc2)CC1 9483278 ZBOSXWMJRSLWFQ-AREMUKBSSA-N 485.672 5.822 30 40 JKEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl 10623308 NLMCTZIZDNIFCO-UHFFFAOYSA-N 482.414 5.392 30 40 JKEB C/C(=N/OCc1c(Cl)cccc1Cl)[C@H](C)Sc1ncc(C(F)(F)F)cc1Cl 12351407 YDEGDOYWDYWNBB-ZYXIDMMZSA-N 457.732 7.134 30 40 JKEB CCOc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 12861945 KPBWZSPPNKJWGO-MUUNZHRXSA-N 485.584 5.933 30 40 JKEB Cc1ccc(-c2nnc(N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c3ccccc23)cc1C 13303776 JZBVLVUUERATAA-FMFFXOCNSA-N 494.602 7.212 30 40 JKEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c([N+](=O)[O-])cc1OC 15188648 WENPLLGDZYIPFV-DICXZTSXSA-N 479.558 5.233 30 40 JKEB N#Cc1c(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)sc2c1CCC2 15481553 ZKWYPOWLGXEDLN-UHFFFAOYSA-N 486.475 5.061 30 40 JKEB CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1 15986317 PRUFBIPFJKVQSK-XAYXJRQQSA-N 482.396 6.348 30 40 JKEB CCC(C)(C)C1C/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1 16610050 IVPYJYWNBUVCRB-FQHZWJPGSA-N 456.714 9.164 30 40 JKEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 18197875 QNQXZCUECVMLEE-AVRWGWEMSA-N 455.945 6.385 30 40 JKEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC 19867217 VHLSHOHKYXNTAS-FNZWTVRRSA-N 461.558 5.017 30 40 JKEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccccc1 20358803 KAGISAUKIDHKHB-MHZLTWQESA-N 484.596 5.186 30 40 JKEB CCCCC(=O)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1OC 32115460 WAHAHAGGCMAJOJ-SSDVNMTOSA-N 484.188 5.805 30 40 JKEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc2c(c1)OCO2 33563484 HAJCWHZRMFVUCC-MUFRIFMGSA-N 462.509 5.082 30 40 JKEB C[C@H]1C/C(=N/O)c2cc(-c3cccc(Br)c3)n(-c3cccc(C(F)(F)F)c3)c2C1 33748734 ZTLKODIJNLSUDB-UNRHKWLTSA-N 463.297 6.686 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 37013521 LHVOTBCQBLBMAB-POJXSVKTSA-N 482.705 6.709 30 40 JKEB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3cccc(C#N)c3)c(=O)c12 67260339 AWIFUDYTMXTDJE-UHFFFAOYSA-N 459.918 5.057 30 40 JKEB Cc1cc(C)c(C(=O)c2sc3c(c2N)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N3)c(C)c1 95117497 YIAQQLPJNXYRAS-QFIPXVFZSA-N 470.638 6.687 30 40 JKEB CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(C(F)(F)F)c1 97954153 OKXVACIMQAOCHC-UHFFFAOYSA-N 493.533 6.581 30 40 JKEB CCN1/C(=C2/S/C(=N\c3ccccc3C)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100200934 RNIWBAHOJHYTSP-SCMILFJUSA-N 457.624 6.872 30 40 JKEB O=C1/C(=N/Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc2N1c1ccccc1 100327159 CMGPXIFJIKCDPE-OVVQPSECSA-N 450.247 6.507 30 40 JKEB COc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1 101763660 HRVBVKNYRYEUER-OEIRKEIJSA-N 481.621 7.034 30 40 JKEB C[C@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccco3)N4)c2C#N)C1 102800099 UQWMDFLVVXNLSS-MIUNTBIASA-N 475.496 5.447 30 40 JKEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC 102932046 OSPMYZGAUSOFCL-IAMBOQNYSA-N 490.537 5.150 30 40 JKEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 103858714 FNHCSPHDHIVLEO-MOBKVPTQSA-N 461.901 5.143 30 40 JKEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 112264154 YCLVUVJZYICJHZ-UXFMLTKTSA-N 492.406 5.836 30 40 JKEB CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)c1O 254871254 SBYMDMJEDONQOI-MRXNPFEDSA-N 459.502 6.771 30 40 JKEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCc1ccc(F)cc1 408531283 LOOSJUNFCRFZGN-UCQKPKSFSA-N 496.991 6.657 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)SC1=S 408578564 YUVSZKRNPFDBNA-JAIQZWGSSA-N 489.018 5.062 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)c1 408587960 ASJPQCCWMZYRDQ-OPEKNORGSA-N 465.720 6.685 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)c([N+](=O)[O-])c1 408721316 OQNOSRMAUZTUCW-CVKSISIWSA-N 470.441 5.690 30 40 JKEB N#Cc1c(/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)sc2c1CCCC2 408740844 NDUHXUMMFIURQV-VULFUBBASA-N 451.389 6.591 30 40 JKEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4Cl)c3C)S2)cc1 408755416 UTGGTPJLCLZKOA-UUYOSTAYSA-N 470.425 6.855 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2cccc(Cl)c2)c1C 408789453 JIYSFRSDTCILLW-QHCPKHFHSA-N 458.945 5.489 30 40 JKEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)S1 408848391 UKLVEXINFVPDRE-QFEZKATASA-N 490.003 6.991 30 40 JKEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cn(Cc2ccc(F)cc2)c2ccccc12 408882450 RCLDHKRBAMDTGF-UHFFFAOYSA-N 496.626 6.802 30 40 JKEB Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1sc2c(c1C#N)CCCC2 408913572 VNRCEJYQDRIKGM-ALQBTCKLSA-N 493.720 8.125 30 40 JKEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(C)cc4)NC3=O)c2C)c1C 408960112 BXCOHUIWWFNATD-OEAKJJBVSA-N 459.571 5.389 30 40 JKEB O=C1/C(=C/c2ccc(Sc3cccc4cccnc34)o2)S/C(=N\c2ccccc2)N1C1CCCC1 408990691 LJXKHCHDKCABBY-FUQNBHHBSA-N 497.645 7.526 30 40 JKEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(-c2ccc(Br)c(Cl)c2)o1 409034420 HBSFEQZWDUYLLK-UMDHDWCXSA-N 467.566 6.076 30 40 JKEB C(=N/c1cc(-c2ccccc2)nn1-c1ccccc1)\c1cccc(OCc2cccc3ccccc23)c1 409173405 MHZDOMNXTYIVOM-PPFNPFNJSA-N 479.583 8.022 30 40 JKEB Cc1cccc(NC(=O)Cn2cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c3ccccc32)c1 409200591 ILFJISKFYNTXKU-OEXTVKITSA-N 474.630 5.678 30 40 JKEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 409314847 UCLFTPDTDFCEGQ-MRXNPFEDSA-N 498.421 5.691 30 40 JKEB O=C(COc1ccc(/C=N/c2cccc(Br)c2)cc1Cl)Nc1ccccc1F 409382178 YUEXHYPLZDHPBB-BRJLIKDPSA-N 461.718 6.010 30 40 JKEB C=CCOc1c(CC=C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409404244 OUHORWZSJVHLLK-UHFFFAOYSA-N 465.553 5.638 30 40 JKEB CCOc1cc(C)c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531256710 XHGSAFQOHWSMIC-NXYZXBHKSA-N 486.410 5.661 30 40 JKEB COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1 1061452 RENZYRKZGMDBKC-BRJLIKDPSA-N 484.002 6.145 30 40 JKEB O=C1C(Sc2ccc3ccccc3c2)=C(Sc2ccc3ccccc3c2)C(=O)c2ccccc21 1756562 KPICMJZBYHEMQM-UHFFFAOYSA-N 474.606 8.168 30 40 JKEB CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)cc1 2084290 JLOGEYRTWRPDSQ-OAQYLSRUSA-N 493.676 7.801 30 40 JKEB N#Cc1c(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)sc2c1CCCC2 3340953 KNFXBWSTWKXHLU-UHFFFAOYSA-N 489.601 5.616 30 40 JKEB CCc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 4066959 UIUNCPPPQSXNRA-YZNIXAGQSA-N 477.604 6.354 30 40 JKEB CC(=O)N(C)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 8397656 DGNYRHKCRRLOIZ-QCWLDUFUSA-N 494.580 5.012 30 40 JKEB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)cc1 8441314 LUADXBYTAQNZHN-UHFFFAOYSA-N 477.589 6.529 30 40 JKEB COc1ccc2c(CCN/C(=N/C(=O)Nc3ccccc3Cl)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758576 GDBWSABWNZFKEM-UHFFFAOYSA-N 491.983 5.069 30 40 JKEB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 8831585 FZKNKTPTOJEIPK-CWRQFWGNSA-N 465.688 6.421 30 40 JKEB C=CCn1c(SCC(=O)N(CCCC)CCCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 9076223 JRVWHAXUCDXGQV-UHFFFAOYSA-N 493.717 5.985 30 40 JKEB Cc1ccc(C2=NN(C(=O)CSc3nc4ccccc4n3CCC#N)[C@H](c3ccco3)C2)cc1 9120734 UUQJKRQIZRWJIB-QHCPKHFHSA-N 469.570 5.321 30 40 JKEB CC(=O)Nc1ccc(Nc2c(Cc3ccccc3Cl)c(C)c(C#N)c3nc4ccccc4n23)cc1 9210829 VBZNWKOJIIZKKK-UHFFFAOYSA-N 479.971 6.614 30 40 JKEB Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9288720 BQNHKQBKSGHMEW-VGSWGCGISA-N 496.369 6.088 30 40 JKEB Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(F)cc3)C3=C2CC(C)(C)CC3=O)cc1 9775612 OLUJIIUUIQKPDD-UHFFFAOYSA-N 471.616 7.020 30 40 JKEB COc1ccc(C=C2c3ccccc3C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)cc1 13564568 SZJIDDIKRYMDLY-UHFFFAOYSA-N 492.491 6.278 30 40 JKEB Cc1ccc(-n2nc(C)c(/C=N/c3ccccc3NS(=O)(=O)c3ccc(C)cc3)c2O)cc1 16311339 LKQLEMHDKLTQAE-WGOQTCKBSA-N 460.559 5.055 30 40 JKEB Clc1ccc(-c2csc(N/N=C/c3cccc(OCc4ccccc4Cl)c3)n2)c(Cl)c1 16672906 OVKICSSIOIUQFU-KKMKTNMSSA-N 488.827 7.795 30 40 JKEB N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20357883 LGNBLZYJZBTMFO-UHFFFAOYSA-N 484.603 6.202 30 40 JKEB O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)Nc1ccccc1 21722567 DDFPUMOGVBNKPC-MHZLTWQESA-N 455.514 5.205 30 40 JKEB C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 33740261 XBHPYYVFAVNLAR-OAQYLSRUSA-N 489.472 6.499 30 40 JKEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1Cl 33857659 WOJSAFXKNVSMSO-PPDIBHTLSA-N 493.774 6.224 30 40 JKEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(Cl)cc2)cc1 44859136 NFKIRQUQQRYJSF-DEOSSOPVSA-N 490.991 5.846 30 40 JKEB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)c3ccccc3Sc3ccccc3C#N)n2)cc1 69981824 SDQQAZKCCLKQKZ-QGZVFWFLSA-N 498.633 6.282 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(F)(F)F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F 100229885 QBKZAUKTLCFMBZ-UHFFFAOYSA-N 474.323 5.742 30 40 JKEB CCCCCCCCCCCCCCOC(=O)CC(=O)OCCCCCCCCCCCCCC 101005478 MUTNZVJCIKYGEJ-UHFFFAOYSA-N 496.817 9.865 30 40 JKEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc2cccc(OC)c2o1 101191470 LHIFHBXIAMQIMS-UHFFFAOYSA-N 452.511 5.064 30 40 JKEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 102927623 ZWXZMSPNUSCUQX-MOBKVPTQSA-N 458.495 5.463 30 40 JKEB CCCCCCCCCCCCCSCCSCCCCCCCCCCCCC 104134634 HVIWHEROKMINAD-UHFFFAOYSA-N 458.906 11.075 30 40 JKEB C/C=C/C=N\N(c1nnc(-c2ccccc2)c(-c2ccccc2)n1)S(=O)(=O)c1ccc(C)cc1 104290072 HXOVZCHMWNKXFV-XRJDFENHSA-N 469.570 5.271 30 40 JKEB CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(O)c1 107323360 WWIYVXQYQHGTOZ-DICXZTSXSA-N 451.592 5.452 30 40 JKEB Oc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Cl)c4O)ccc3o2)cc1Br 109502505 GTPYUCLXSJETSS-PGGKNCGUSA-N 478.129 6.726 30 40 JKEB N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 111671493 ZGIOICYURPHJNU-FSJBWODESA-N 452.901 5.312 30 40 JKEB CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)cc1 118924480 GPJHJVPMQNVLFT-STBKEEHMSA-N 486.718 6.670 30 40 JKEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226334125 NLBJUFKXUQGJCY-VMPITWQZSA-N 487.120 5.367 30 40 JKEB Cc1cccc(Cn2cc(/C=C3\SC(=Nc4ccc(C)c(Cl)c4)NC3=O)c3ccccc32)c1 408737188 AEZPDDGNIOIKLT-MXAYSNPKSA-N 472.013 6.851 30 40 JKEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc1OC 408907894 QAGXRDPWHIQUJQ-VZEKXXQZSA-N 470.594 6.625 30 40 JKEB CCN1C(=O)/C(=C\c2ccc(OCC(C)C)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408911856 ORGNTFBSKGUDQI-IKMQVZDESA-N 468.575 5.141 30 40 JKEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc(Cl)c1O 408914629 VHNZZWKFSXSFSI-QPVYCHHJSA-N 456.995 6.299 30 40 JKEB Cc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1ccc(C#N)cc1 408917112 MWNYKTBLEKSFBD-WSDLNYQXSA-N 458.499 5.111 30 40 JKEB CCN1C(=O)/C(=C/c2cn(CC)c3ccccc23)S/C1=N/c1ccc(N2CCCCC2)cc1 408929288 UUGQHGIJXNULOF-SJRNUSAWSA-N 458.631 6.275 30 40 JKEB COc1c(Br)cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1Br 408977006 CALKLAGYTFEZBV-UHFFFAOYSA-N 459.141 5.403 30 40 JKEB CC[C@@H](C)Oc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409090533 RAUPZTKTQPWQIE-PTGPUUDJSA-N 493.267 5.337 30 40 JKEB C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)C1=O 409096053 CGOJEGKCUMRPIQ-HZHRSRAPSA-N 491.594 6.376 30 40 JKEB Cc1cccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)c1C 409208085 ASRGTYLCCYYKNS-ZMOGYAJESA-N 478.795 6.238 30 40 JKEB Fc1cccc(Cn2ccc3cc(/C=N\c4ccc(Oc5ccccc5Cl)cc4)ccc32)c1 409234351 ZNCRDPBYMFRFIE-MNBJERMJSA-N 454.932 8.025 30 40 JKEB CCOc1ccc(Br)cc1/C=C1/SC(=Nc2cccc(Cl)c2C)NC1=O 409239518 NOHPAVCTHBNQAJ-LICLKQGHSA-N 451.773 5.701 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)S1 409240230 KCEFXLDJQCYFFP-WOJGMQOQSA-N 461.395 6.938 30 40 JKEB CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S/C1=N/c1ccc(F)cc1 409244629 GMMXNBTUTBCWAL-RVIYGNEXSA-N 465.344 5.229 30 40 JKEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S1 409247090 GFRFWYWRIIIJNU-ZMOGYAJESA-N 475.976 6.682 30 40 JKEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(Br)cc2)cc1C(C)C 409298694 XEYOXMUWQYZYNB-UHFFFAOYSA-N 490.401 6.149 30 40 JKEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(C)c1 409316506 YNLIQAGWOJREOB-UHFFFAOYSA-N 490.401 5.881 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Sc2ccc(C)cc2)o1 1531256729 YRWGUWOFKVIUGN-CVKSISIWSA-N 496.430 6.436 30 40 JKEB C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O 2037875566 UPUZOTJGUBNSMH-BDLVCKJPSA-N 479.798 6.392 30 40 JKEB COC(=O)c1sc(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)c(C#N)c1C 670903 CXRPGHRJDICFSO-UHFFFAOYSA-N 457.511 5.191 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 702764 CTQBMWJOSBJIJE-XMMPIXPASA-N 459.542 5.754 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2F)c(OC)c1 797881 FAICYWFPYCEPOQ-VWLOTQADSA-N 485.511 5.155 30 40 JKEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2)cc1OC 1076934 BQHPUUQBTIQNJQ-WRONEBCDSA-N 470.569 6.082 30 40 JKEB CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 1426938 PXRRXSYHLUTLGR-SSOJOUAXSA-N 476.548 6.027 30 40 JKEB O=C(Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1)c1ccc(Cl)cc1Cl 1508538 SRPUIZPBKUSXFA-JVWAILMASA-N 455.341 5.800 30 40 JKEB N#Cc1c(NC(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050112 QJCJEIZSMGYXEJ-UHFFFAOYSA-N 465.394 5.300 30 40 JKEB N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1ccco1)CCCC2 3090206 MZGLHRVRJMLCTR-UHFFFAOYSA-N 453.361 5.830 30 40 JKEB CC1(C)CC(=O)C2=C(C1)N(CCCCCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 3106477 YBPJDDWJYSCOLB-UHFFFAOYSA-N 463.618 6.017 30 40 JKEB N#Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)sc2c1CCCCC2 3229563 VOOXGGYWKIBWBF-DTQAZKPQSA-N 499.039 7.047 30 40 JKEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1 3450862 HTSFMHJWLWJAEB-UHFFFAOYSA-N 458.543 5.911 30 40 JKEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccs2)cc(OC)c1OC 4199750 DIESHLONXGYQBO-BZQUYTCOSA-N 462.571 5.753 30 40 JKEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1cccc(Br)c1 8821158 BAQJZLUVZSLEQV-AUWJEWJLSA-N 461.690 6.013 30 40 JKEB CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 8980299 VTEFCDSYBGNJHC-HSZRJFAPSA-N 485.632 5.160 30 40 JKEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3)sc2c1 9175745 ANCZZQIOCWRCHI-JOCHJYFZSA-N 456.523 5.478 30 40 JKEB CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl 9198321 ZCZXOJMUXJDBGO-XRHLQHRESA-N 477.391 6.914 30 40 JKEB biogenic CCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9403598 VQFNOXPAOLVNJL-QHCPKHFHSA-N 480.492 5.093 30 40 JKEB CC(C)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 9419895 YSTFFNAYQGCTDG-QRVIBDJDSA-N 499.382 5.956 30 40 JKEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9464073 LGVDWYJKMGTJRI-HHHXNRCGSA-N 483.564 5.402 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCCCOc1ccccc1Cl 12628665 PSIASQYFDVAJJD-WGOQTCKBSA-N 467.978 6.252 30 40 JKEB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 12785294 TXQVCCBEGIMWKV-UHFFFAOYSA-N 451.729 5.955 30 40 JKEB Cc1cc2cc3c(nc2cc1C)S/C(=N/c1cccc(C)c1C)N(CCN1CCOCC1)C3 13562183 SJOWMMIGXPLLNH-ORIPQNMZSA-N 460.647 5.396 30 40 JKEB C=CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16741279 QUXZHRFLZJWRFR-RUZDIDTESA-N 452.510 5.428 30 40 JKEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccccc2)cc1Cl 20150074 CXSAZPARZKQSDF-QHCPKHFHSA-N 470.997 5.049 30 40 JKEB COc1ccc(CN/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1OC 20195722 VRENZEQORXAOPJ-AFUMVMLFSA-N 455.352 5.169 30 40 JKEB CCCCc1ccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 32984370 SGJMHWSQXROXFK-UHFFFAOYSA-N 465.546 5.827 30 40 JKEB C=CCN1c2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2-c2ccccc2S1(=O)=O 33271925 SOHDDWXTHYSSQM-UHFFFAOYSA-N 483.387 5.372 30 40 JKEB O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2 44859262 FALLRARPUJEMSI-OAQYLSRUSA-N 481.325 5.059 30 40 JKEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 59176524 MJKSPINKKMFSPD-UHFFFAOYSA-N 456.999 5.353 30 40 JKEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@@H]12 61996966 JPGONSRADJKPOD-MXCHMSEPSA-N 462.556 5.142 30 40 JKEB biogenic CCCCCCCCCCC(=O)N(C[C@@H](C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 96922496 VKVYHILPGZBNRY-MUUNZHRXSA-N 497.727 9.029 30 40 JKEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1Cl 102882177 CYLKKPOOOAMNPG-GROYHEBESA-N 460.964 5.110 30 40 JKEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OCC)c1OCc1ccccc1 106703504 IJGNHFKDIRYJGW-IMRQLAEWSA-N 499.632 6.938 30 40 JKEB CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cccc(C(C)=O)c1 408668034 UQOCTVDHYMOETI-UHFFFAOYSA-N 494.632 6.544 30 40 JKEB C=CCOc1ccc(Br)cc1/C=C1\S[C](Nc2cc(Cl)ccc2OC)NC1=O 408806802 BJCOPYLCWJYTSL-UHFFFAOYSA-N 480.791 5.439 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S1 408855294 BYRNRXCXQBIITR-JAIQZWGSSA-N 469.906 5.717 30 40 JKEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S/C1=N\c1ccccc1 408877540 WSZCACJGLHTZJX-QCPPNAKLSA-N 464.587 5.723 30 40 JKEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1Br 408906085 HFQNDQZOLZLUCF-GCXIQGEKSA-N 479.399 6.262 30 40 JKEB O=C1/C(=C\c2ccc(-c3ccc(F)cc3)o2)S/C(=N\c2ccccc2)N1CCc1ccccc1 408909647 HPDMDLBDFBYOJK-XZHPPNQVSA-N 468.553 6.932 30 40 JKEB CCN1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)S/C1=N\c1ccc(C)cc1 408911787 OIMLMSKXBJETFV-HQAJQCFLSA-N 478.617 7.351 30 40 JKEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C1=O 408996940 KPBMPPZWRHRYIV-ULJHMMPZSA-N 487.625 5.704 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3ccc([N+](=O)[O-])cc3)sc3c2CCCCCC3)cc1C 409015934 PSWFKDDACWXTTI-JVWAILMASA-N 461.587 6.935 30 40 JKEB N#Cc1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4)N(CCCc4ccccc4)C3=O)o2)cc1 409016929 BODZFCMXOGTMHH-JLMJRITGSA-N 489.600 7.055 30 40 JKEB CCOc1ccc(Cl)cc1/C=N\c1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2 409084991 YBRMMBSQWHNMAX-IBXYZLMUSA-N 495.088 7.954 30 40 JKEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(Cl)c(Cl)c1 409100626 QXJZYJVLGMBOOK-ORBVJSQLSA-N 470.278 6.441 30 40 JKEB CC(C)n1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)c2ccccc21 409175465 ROLADZBNBIADNW-BFCUSEMNSA-N 452.583 6.421 30 40 JKEB COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409218989 ZHWJPCKELFQNBG-OCSSWDANSA-N 487.939 7.169 30 40 JKEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2cccc(Cl)c2Cl)NC1=O 409246710 AQWDCEKCISYEBZ-UNOMPAQXSA-N 462.402 5.884 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1Cl 409254102 WMZRZWMEPKRZOM-MOSIWHRHSA-N 497.375 5.698 30 40 JKEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409345790 LMKSKBHRANJASE-UHFFFAOYSA-N 493.032 6.197 30 40 JKEB C=CCOc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409405175 MWBNXYAKCSFGNW-UHFFFAOYSA-N 494.776 5.926 30 40 JKEB COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C 702684 ALJNBVUDYWDWDO-RUZDIDTESA-N 493.531 5.631 30 40 JKEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 781108 XXZNPQMFIQVQRH-ADXZGYQBSA-N 486.568 5.788 30 40 JKEB CC[C@]1(C)Cc2c(sc(NC(=S)Nc3sc4c(c3C#N)C[C@@](C)(CC)OC4)c2C#N)CO1 2298966 LCFDOBLTZSKOPX-DHIUTWEWSA-N 486.688 5.845 30 40 JKEB COc1cc(OC)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1Br 2320685 RBGICDSSYONQDB-DNTJNYDQSA-N 463.184 5.094 30 40 JKEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cc5ccccc5cc4O)nc3c1[C@H]2c1ccccc1 2420588 NKXCAEAJEIKGPU-DEOSSOPVSA-N 488.547 5.818 30 40 JKEB Cc1cc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)ccc1Br 3287730 RJLWYJYMPIHAGG-UHFFFAOYSA-N 481.371 5.576 30 40 JKEB COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]34C)[C@H]2C1 5221193 LHVOTBCQBLBMAB-KBRXOTBLSA-N 482.705 6.709 30 40 JKEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 8820982 WIVYYIAEJCUUCG-VCHYOVAHSA-N 483.298 7.164 30 40 JKEB Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C[C@@H]1CCCO1 8879132 LWRBUPOZHURBBA-KTWRJIDUSA-N 472.010 5.096 30 40 JKEB C=CCOc1ccc([C@H]2Oc3ccc([N+](=O)[O-])cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 9216315 HQKBKJQTFVKDDV-BKMJKUGQSA-N 491.931 6.064 30 40 JKEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9292867 AQXIHTCOALPYMR-UZTOHYMASA-N 498.579 5.362 30 40 JKEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312791 HWNIBFMJWYNWSE-PPHZAIPVSA-N 483.564 5.577 30 40 JKEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9354179 KDJGGSGQSDNEIY-MMTVBGGISA-N 497.591 5.620 30 40 JKEB C=C(C)COc1cc2oc(=O)c(CC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c2cc1Cl 9410698 NMLFSJPBNTWQII-UHFFFAOYSA-N 495.019 5.033 30 40 JKEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9425011 WUYZKAJJXFFXHM-HSZRJFAPSA-N 480.948 5.988 30 40 JKEB C=CCOc1cccc([C@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2cc(C)on2)c1 9451467 YIPAONYZORLKFO-DEOSSOPVSA-N 464.477 5.557 30 40 JKEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 9498835 CBINPSJXWCKMBP-UHFFFAOYSA-N 463.390 5.389 30 40 JKEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)nnc1-c1ccco1 9789159 XZHJXWBNSZSABD-UHFFFAOYSA-N 452.584 5.084 30 40 JKEB COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 10075316 IZFNPODHYWCNLN-CRYYWNKWSA-N 456.517 5.901 30 40 JKEB C=CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1c(Cl)cccc1Cl 12603366 LRFZIRYDEZJSBG-NAFWUKNGSA-N 467.219 6.255 30 40 JKEB C=CCc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(OCC)c1OCC 14132413 RLQVJRAYVJFNQN-KOEQRZSOSA-N 473.594 6.602 30 40 JKEB Clc1ccc(COc2ccc(/C=N/Nc3nc4ccccc4[nH]3)cc2Br)cc1 14134289 RQWRQNHZOJTMEI-WYMPLXKRSA-N 455.743 6.004 30 40 JKEB C/C(=N\c1cc(Cl)ccc1O)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 17123314 HGVXCKRFPYGNHB-PGGKNCGUSA-N 452.845 5.706 30 40 JKEB N#Cc1c(NC(=O)CN2CCC(Cc3ccccc3)CC2)sc2c1CCN(Cc1ccccc1)C2 22742217 JQUYARLPSPEMML-UHFFFAOYSA-N 484.669 5.071 30 40 JKEB COc1ccc(C(=O)/C=C/c2csc(N(C(C)=O)c3c(C)cccc3C)n2)cc1Br 25057076 QVTHAUOSSAYWQP-MDZDMXLPSA-N 485.403 6.112 30 40 JKEB CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\[C@H](C)c1ccccc1 28615399 IHCNOAXTLKSHLA-SYHVYMAQSA-N 467.660 6.289 30 40 JKEB CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c2s1 72228736 OIOZQLBIEGKKGF-ZMFRSBBQSA-N 456.568 5.389 30 40 JKEB CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 100023975 LOILYKFSPMKKNT-UHFFFAOYSA-N 451.519 5.483 30 40 JKEB O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 100439651 PFMZVAXTSVQSHC-YDJIHCHBSA-N 486.377 5.379 30 40 JKEB O=C1[C@@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1 100878542 KZFZECYINIBJBC-XAEDVUSASA-N 459.358 5.058 30 40 JKEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 102770843 PRYFFHBBNMFPEQ-KXCNXCNDSA-N 499.611 5.016 30 40 JKEB C=CC/N=c1/scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cccc(OCc2ccccc2)c1 102960431 JEDQWZOVIVTTLP-IQBOWVNASA-N 494.447 7.071 30 40 JKEB COc1ccc(/C=N/n2c(-c3cc4ccccc4o3)cs/c2=N/c2ccccc2OC)cc1O 103454301 LZPDDOPXEPQPCZ-JEWNTDLPSA-N 471.538 5.800 30 40 JKEB CCCCCCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 408541007 XEEGVBTUMSWROW-XWZUXFLDSA-N 484.665 8.235 30 40 JKEB O=[N+]([O-])c1cccc(CO/N=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)c1 408596498 ZQIOCFIVSISAAK-CCVNUDIWSA-N 481.335 7.185 30 40 JKEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(=O)OC(C)C 408601524 KKMQMUXWPXRMIL-BFWPAWLWSA-N 468.619 5.860 30 40 JKEB C=CCOc1c(I)cc(/C=C2\Sc3ccccc3C2=O)cc1OC 408735589 TXOSHSBKWLXTBD-BOPFTXTBSA-N 450.297 5.194 30 40 JKEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408741866 OEFGIQIDTUGWOU-VCHYOVAHSA-N 494.197 6.908 30 40 JKEB O=C(COc1ccc(/C=N\c2ccc(Cl)c(C(F)(F)F)c2)cc1)Nc1ccc(F)cc1 408801034 SGZQISGKHYUEOD-NVJOKUIPSA-N 450.819 6.266 30 40 JKEB C[C@H](NC(=O)COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1)c1ccccc1 408813527 OGCDTVSSHJWGIQ-AHAGTPHESA-N 464.565 6.272 30 40 JKEB Cc1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1Br 408850907 GFJGTOQFVGTBRJ-QFEZKATASA-N 453.405 6.701 30 40 JKEB O=C(NCc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)o1)C(=O)Nc1cccc(Cl)c1 408870396 VEEKOVPNXXAAMK-YSURURNPSA-N 450.709 5.245 30 40 JKEB CCCOc1ccc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1OCC 408897731 NYAYZAXEAJGIRF-UHFFFAOYSA-N 485.624 6.488 30 40 JKEB Cc1cc(/C=N/c2ccc(C(=O)O)cc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1 408914620 RJSYFBFFPIRHSD-FJEPWZHXSA-N 493.390 7.429 30 40 JKEB COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1O 408941356 PGDBTKFKSIBQPB-PNFWVAELSA-N 489.413 7.049 30 40 JKEB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1 408961191 LEMWXZSEYCUPEC-HYARGMPZSA-N 461.518 5.043 30 40 JKEB C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OCC 409016530 DDLRPHUFIVJOMA-JASJWYONSA-N 487.359 5.090 30 40 JKEB CC(C)COc1c(Cl)cc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 409044527 VSDBRCBSLVMGFY-UHFFFAOYSA-N 491.455 7.428 30 40 JKEB FC(F)(F)c1ccc(N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)nc1 409067765 RCGKELMBPFROQO-KBKYJPHKSA-N 450.258 5.888 30 40 JKEB CCOc1ccc2ccccc2c1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(CC(C)C)C1=O 409077951 GPASZLHCRSTQCI-IIZUOHISSA-N 465.018 7.152 30 40 JKEB CCOC(=O)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Sc2ccccc2NC(C)=O)cc1 409119094 VTPQGHUTJAOGGR-MYYYXRDXSA-N 463.515 5.632 30 40 JKEB Cc1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CC(C)C)C3=O)o2)c(Br)c1 409157426 MRXNTEUBXVPTPQ-YZFSDQBZSA-N 495.442 7.278 30 40 JKEB CCOC(=O)COc1c(Cl)cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl 409210346 KJHQMGJDPHSUJE-LWABSXGCSA-N 493.456 6.770 30 40 JKEB Cc1ccc(-n2c(C)cc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c2C)cc1 409277173 ADHUVIBPBNYOCI-UHFFFAOYSA-N 491.433 6.055 30 40 JKEB CC(C)Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl 409297547 LMKLOEZZGNOZSQ-UHFFFAOYSA-N 492.362 6.786 30 40 JKEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(C(C)=O)c2ccccc12 1531245228 ZWGBHLIFTKKTDW-DSKMXOTJSA-N 465.351 5.170 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC(C)C 1531289417 FEXFSOMNHLARNJ-CVKSISIWSA-N 485.426 5.237 30 40 JKEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC)ccc2ccccc12 1531342925 QGAQGXAQJZWBON-JVWAILMASA-N 478.390 5.936 30 40 JKEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 679210 HRYYTBSBUBDMRZ-BCHFMIIMSA-N 493.625 5.350 30 40 JKEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccc(I)c1)Nc1ccccc1N2 729484 UHJDUAUZASZCQZ-CMJOXMDJSA-N 498.389 6.332 30 40 JKEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1Br 1077217 LRLFNDUUWCQSOU-OWJWWREXSA-N 481.415 6.499 30 40 JKEB Oc1c(Br)cc(Br)cc1/C=N/N=C(c1ccccc1)c1ccccc1 3243874 LBUOYJCXTZXTHF-YDZHTSKRSA-N 458.153 5.789 30 40 JKEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 4113141 RRVUXRMANIALSL-WYMPLXKRSA-N 496.321 5.267 30 40 JKEB CCCCCCCCOc1ccc([C@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 8686664 YULXTJZGDHMSME-CIMSBJEKSA-N 460.578 5.935 30 40 JKEB COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(Cl)cc3)c2-c2ccccc2)cc1 9262150 LQURLIYAVWRMIB-QNKGDIEWSA-N 490.990 8.002 30 40 JKEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1 9329025 VVMDTBLQYSRGRA-JOCHJYFZSA-N 492.959 6.434 30 40 JKEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c(OC)c1 9500331 GWRPHGSJODOLQP-JJFYIABZSA-N 481.298 5.302 30 40 JKEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)n1 10399486 BCLSJCYBILUYFJ-OAQYLSRUSA-N 479.524 5.047 30 40 JKEB Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2)c1 13286123 VGKLONZJPWWSMO-NPGCFZLRSA-N 464.015 6.827 30 40 JKEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1Cl 13880246 BBZNVGQLSRAODU-DCBAJMHUSA-N 481.980 5.948 30 40 JKEB COc1c(Br)cc(Br)cc1/C=C1\S/C(=N/c2ccccc2)NC1=O 16194455 JZAFETKFKKYGJY-ZSOIEALJSA-N 468.170 5.112 30 40 JKEB COc1ccc(OC)c(/C(CCCCCCCC/C(=N\O)c2cc(OC)ccc2OC)=N/O)c1 16215179 UATYGDRBFKJBTI-LMCGJEQXSA-N 472.582 5.899 30 40 JKEB N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(Cl)c(Cl)c2)N2c3ccccc3C=C[C@H]21 17466341 ZOKNIEUNOSBMEZ-GVAUOCQISA-N 488.349 6.417 30 40 JKEB O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N/c2ccccc2)N(C2CCCCC2)C1=O 22739197 NTJVSZXSXIBVHN-JDQBESMRSA-N 482.403 5.708 30 40 JKEB COc1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)c(OC)c1 31829203 RVNVRXPSXBVUIZ-MXAYSNPKSA-N 482.949 5.772 30 40 JKEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N(C)C1=S 33581529 NUKRDYGWGSKWAX-ULJHMMPZSA-N 470.594 5.430 30 40 JKEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1Cl)c1ccccc1 33618310 XRCZZXJQRQFMCX-DEOSSOPVSA-N 491.374 6.296 30 40 JKEB CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1 36611883 HEHMLTZIICVBIT-MWRNPHMMSA-N 478.418 5.719 30 40 JKEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2cc(C(F)(F)F)ccc2OCc2ccccc2)c1 59459255 BFPKONUZAZTZGF-KBKYJPHKSA-N 495.251 6.411 30 40 JKEB Cc1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c1 100145229 YKFLJITUWNSBGX-NJZRLIGZSA-N 457.533 7.779 30 40 JKEB COc1ccc(-c2oc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 100182216 LTHIPVMTHUYKFL-RWPZCVJISA-N 469.453 5.867 30 40 JKEB CCCCCCCCCCC/C(=N\OC(=O)Nc1cccc(Cl)c1)c1cc(C)ccc1O 100985043 IWMNCVKSNCPGNO-RMLRFSFXSA-N 459.030 8.228 30 40 JKEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccccc3)ccc2O1 102771419 UADQZKWQXMXLLK-DZSUXXLQSA-N 486.524 5.385 30 40 JKEB CCCCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCCCCCCC 103836427 ORLIFRJRAMADMX-WUKNDPDISA-N 464.819 10.878 30 40 JKEB CCCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC 408528712 FCKRJMMHBWGTRL-ODLFYWEKSA-N 495.826 6.182 30 40 JKEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1 408754473 NPQGPBRKFOSPQM-JLPGSUDCSA-N 486.574 5.499 30 40 JKEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cn(Cc2ccccc2F)c2ccccc12 408787747 FRZMZZWRWXDQNZ-AREMUKBSSA-N 478.523 5.570 30 40 JKEB CCOC(=O)c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)cc1 408856723 KUVGMRJFGTZNFC-YKQZZPSBSA-N 498.604 7.067 30 40 JKEB C#CCOc1ccc2ccccc2c1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 408874645 DMVMTPQDAZQILR-UHFFFAOYSA-N 472.500 5.435 30 40 JKEB Cc1ccc(COc2c(Cl)cc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)cc1 408931339 KGVKKBAPFNZMFE-LQKURTRISA-N 455.385 6.468 30 40 JKEB CCOc1ccc(N=C2NC(=O)/C(=C\c3c(OCc4ccc(F)cc4)ccc4ccccc34)S2)cc1 408953086 OIHUHNCRPQXBRP-WPWMEQJKSA-N 498.579 6.848 30 40 JKEB O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1)c1ccc(F)cc1 408981766 BPQLVIIBVXNLAS-ZCTHSVRISA-N 493.563 7.281 30 40 JKEB Cc1ccc(NC(=O)c2c(/N=C/c3c(C)n(C)c4ccccc34)sc3c2CCCCCC3)cc1 409011928 GUWVKLFSQJJJRP-UXHLAJHPSA-N 469.654 7.519 30 40 JKEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OCCC 409070695 OOQOFASGOUYEKB-XMHGGMMESA-N 482.964 5.231 30 40 JKEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c2C#N)C1 409078339 BSWZWCRTHPOXMX-OWAQKBPCSA-N 467.978 7.343 30 40 JKEB COc1cc(/C=N\Nc2ccccc2)c(Br)cc1OCc1cccc2ccccc12 409084441 VKOJOGWYLTZFQK-YUMHPJSZSA-N 461.359 6.636 30 40 JKEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc5c(c4)OCO5)cc3)c2C#N)C1 409089939 NSKVPYAFLZDWHL-XCHWQBBTSA-N 472.610 6.829 30 40 JKEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1 409118979 QWDBHYQSIQIGFG-UHFFFAOYSA-N 467.587 5.592 30 40 JKEB Cc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccccc4C#N)C3=O)o2)c([N+](=O)[O-])cc1C 409164196 DWFFVKPIBYDOSG-JJFYIABZSA-N 459.483 5.580 30 40 JKEB C=CCOc1ccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc1OCC 409194479 CFOZPEOBHXAVCV-XDHOZWIPSA-N 476.417 5.818 30 40 JKEB Fc1ccc(COc2ccc(/C=N/c3ccc(Oc4ccccc4)cc3)cc2Br)cc1 409212710 PSWAKVNNPHQZFJ-STBIYBPSSA-N 476.345 7.710 30 40 JKEB Cc1ccc(NC(=O)COc2ccc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)cc2Cl)cc1 409213921 VQTOAXFLBAEXIL-LKDLRLLFSA-N 486.037 5.755 30 40 JKEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409216068 HRNUFFGAOJSWHI-VXLYETTFSA-N 492.778 5.754 30 40 JKEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 409334825 IWMMWDFSMKZZOX-DGYIOQDBSA-N 467.528 5.057 30 40 JKEB COc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)ccc1OCc1ccccc1 409379516 WZQFADLDKFRYNO-OCSSWDANSA-N 464.477 7.009 30 40 JKEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccc(Cl)c1 409408502 YARWXRUSLKAPMB-UHFFFAOYSA-N 452.945 6.007 30 40 JKEB COc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 626733 HMOZUZWZQXGWHJ-XMMPIXPASA-N 461.558 5.051 30 40 JKEB Cc1ccc2oc(-c3ccc(Br)c(/N=C/c4ccc(Br)cc4)c3)nc2c1 2067089 SOMHYRJNDCNZOX-WYMPLXKRSA-N 470.164 7.079 30 40 JKEB COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c2ccccc2n1 2108509 IGAJWUIFDUDIPE-INIZCTEOSA-N 453.567 6.221 30 40 JKEB N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccc(Cl)cc31)CCCCC2 2153247 MWMBEFNRRRKTDU-UHFFFAOYSA-N 478.042 6.797 30 40 JKEB C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2252906 YNUCXBKOJVCVHE-UHFFFAOYSA-N 485.653 5.894 30 40 JKEB C=CCn1c(SCc2cccc3ccccc23)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 2375572 PGUIVMLMHSISDV-OAQYLSRUSA-N 462.640 6.187 30 40 JKEB O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)NCCOc1ccccc1 3668643 XDGMFICCUOIVPN-JFLMPSFJSA-N 482.030 5.988 30 40 JKEB CCc1ccc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)c(Cl)c2)c1 4583733 SBQAUUCFOIKRAA-QQTULTPQSA-N 475.312 5.176 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2scc(-c3ccco3)c2c1=O 8668818 DQBZZUBCFMAGBW-OAHLLOKOSA-N 451.573 5.048 30 40 JKEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(CC)cc2)c(C)c1 8816730 KHVGDNLGTKXBNU-AREMUKBSSA-N 478.633 5.266 30 40 JKEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 8985102 QNIIMUJJKMATJQ-SBXHHDGASA-N 460.574 5.104 30 40 JKEB COc1ccc(C(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)c2nc3ccccc3o2)cc1OC 8991274 RFNMKCXPHIHSMJ-VKZJTJHYSA-N 453.494 5.976 30 40 JKEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2cc(Cl)ccc2o1 9328637 DHIZLRCNRIBICB-GFCCVEGCSA-N 459.984 5.415 30 40 JKEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9425059 UODSKSSZYPDBHY-PPHZAIPVSA-N 467.565 5.393 30 40 JKEB C=CCc1ccc(OCCn2cc(/C=N/Nc3nc4ccccc4s3)c3ccccc32)c(OC)c1 9459538 PLXWAFZIDCLQTJ-RDRPBHBLSA-N 482.609 6.513 30 40 JKEB N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccc(F)cc1 9963598 AMBABOBNPJKYNR-UHFFFAOYSA-N 477.590 5.233 30 40 JKEB C=CCc1ccccc1OCCn1cccc1/C=C1\C(=N)N2C(c3ccccc3)=CSC2=NC1=O 13895898 YOPBFACIEZYSLB-YHYFOJGHSA-N 480.593 5.600 30 40 JKEB Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671542 WQHBPBPXMIQXKK-UHFFFAOYSA-N 481.387 5.322 30 40 JKEB Cc1cc(O)cc(C)c1N/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 16738394 RGTNZZKGLODBFM-UHFFFAOYSA-N 459.365 5.019 30 40 JKEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19805406 ZLRWBVRNJWNASS-KDYSTLNUSA-N 486.568 5.832 30 40 JKEB CCN(CC)c1ccc(-n2c(C)cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 29491418 DOIXIGSAVVVCKO-RUMWWMSVSA-N 489.623 6.199 30 40 JKEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 33347593 YKEDEGXAKURPKK-NDENLUEZSA-N 462.443 5.187 30 40 JKEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)S2)cc1 33742253 QIARFNKIQDQMNA-ONUIUJJFSA-N 466.562 6.319 30 40 JKEB COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 58883898 WSFAZHVWLGHRAY-OYKKKHCWSA-N 494.374 6.450 30 40 JKEB CCCCCCCCCCC[N+]1(Cc2ccccc2)C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2C1 73391212 OUXZRWYGZMPCJI-MCYVLLSASA-N 461.758 7.686 30 40 JKEB O=C(O)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl 95670507 YSPJDMQUTGFRFK-LMVFSUKVSA-N 479.884 5.522 30 40 JKEB FC(F)(F)C(F)(F)C(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F 97976191 GEXSLRJJTOFEMA-UHFFFAOYSA-N 488.059 6.558 30 40 JKEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@H]1[C@H](c1ccccc1)C(C#N)C#N 100006126 URNZCJCKIPIAAL-NHCUHLMSSA-N 490.386 5.358 30 40 JKEB COc1ccc(CCNC(=O)c2ccccc2/N=C/c2cc(Cl)cc(Cl)c2O)cc1OC 100242806 DNPRWWLTQVSJRB-CCVNUDIWSA-N 473.356 5.439 30 40 JKEB CCCCCCCCCCNC(=S)N1CCN(C(=S)NCCCCCCCCCC)[C@@H](C)C1 100988625 XUXGCCACBDCUDS-VWLOTQADSA-N 498.891 7.023 30 40 JKEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1c(C)cccc1CC 101189388 PDZJSQZLFLLWMV-UHFFFAOYSA-N 450.608 5.262 30 40 JKEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)c1 102718856 XKAQXWHYIJBKKF-ZHHPLPSFSA-N 486.549 5.248 30 40 JKEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1 102879224 SESQIHYRGRFSCT-WOOAAIBNSA-N 450.516 5.432 30 40 JKEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cc(C(C)C)c(O)cc1C 103616226 VBTDLVBODIBWGB-SLJQUXCSSA-N 465.644 6.374 30 40 JKEB O=C1/C(=C/c2ccccc2)CC[C@]12CC1=C(O[C@H]2c2ccccc2)[C@H](C2=CCCCC2)CCC1 105363840 CEWFKTJMXFUPQH-FWJIERSISA-N 450.622 8.136 30 40 JKEB biogenic COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)o1 107727675 OSMYWXUYZUHORA-WYMPLXKRSA-N 497.532 5.177 30 40 JKEB COc1cc(/C=N\c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408543083 ORSQWHHKHHNXIU-QXPFVDMISA-N 478.592 6.804 30 40 JKEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 408702704 PBJGBEQYZKJZMP-HXUWFJFHSA-N 492.797 5.496 30 40 JKEB N#Cc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)oc(-c2ccccc2)c1-c1ccccc1 408728384 KVCGFXJTHDIYFO-MZJWZYIUSA-N 488.297 6.612 30 40 JKEB Cc1cc(/C=N/Nc2ccc3ccccc3n2)cc(C)c1OCc1ccc(Br)cc1 408855926 HJEIOPNFGBAPFE-JFLMPSFJSA-N 460.375 6.639 30 40 JKEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(C)C)c3ccccc23)S1 408867690 LKFGKJUXNYHSCL-FMCGGJTJSA-N 466.990 6.428 30 40 JKEB C#CCOc1c(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc(Br)cc1OC 408880134 FZIQHAROVMONOS-NVMNQCDNSA-N 491.794 5.323 30 40 JKEB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2\SC(=Nc3ccccc3)NC2=O)cc1 408882852 REXPROAJCDMJPH-STZFKDTASA-N 493.382 5.868 30 40 JKEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C3CCCCC3)C3=C2C(=O)CC(C)(C)C3)ccc1O 408888293 YRPBMEDAUBYYQB-UHFFFAOYSA-N 491.672 6.809 30 40 JKEB CN1C2=C(C(=O)CCC2)C(c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C2=C1CCCC2=O 408896783 LDGVRJZJSMWFLI-UHFFFAOYSA-N 471.000 6.386 30 40 JKEB O=C1C(=Cc2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C(=O)c2ccccc21 408913516 VICPDPNYSVUPJT-UHFFFAOYSA-N 488.164 6.798 30 40 JKEB C#CCOc1c(Cl)cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1OC 408945100 VWNQKHISZIQCTR-PNWXVDJLSA-N 468.984 6.938 30 40 JKEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(Br)cc1O 408960978 KRGOKCUPQPVVOV-VIZOYTHASA-N 488.190 5.752 30 40 JKEB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409008945 AOZVQWQRZXSJJJ-LPYMAVHISA-N 473.916 5.287 30 40 JKEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)O)cc1 409063882 AMIZYQMOOTXCKL-UHFFFAOYSA-N 487.552 5.064 30 40 JKEB CCn1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21 409076789 CGMSUVXJOIVWSB-UTJGKEGISA-N 483.681 7.877 30 40 JKEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409085917 PCXLPXMUQWUACR-JLPGSUDCSA-N 483.520 5.436 30 40 JKEB CC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 409187012 KUEBPKRJLONFPB-DHRITJCHSA-N 487.191 6.744 30 40 JKEB COc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409201698 NOLQFMSYAJTROX-WYMPLXKRSA-N 455.854 6.325 30 40 JKEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(Br)cc1O 409218096 YMZGPXPSDZVRKB-DSKMXOTJSA-N 461.425 6.388 30 40 JKEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C3=O)c2C)cc1 409241695 SZPMCWYPFOJSEN-YZSQISJMSA-N 499.636 5.614 30 40 JKEB Cc1ccc(C)c(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)c1 409266031 JFNYUMYAPZQNCS-UHFFFAOYSA-N 471.553 5.449 30 40 JKEB CC[C@@H](C)n1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409290601 MLDYWEJUBLUSQK-CQSZACIVSA-N 451.368 5.584 30 40 JKEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409354892 AHXGNKGLRZDJHQ-UHFFFAOYSA-N 489.959 5.344 30 40 JKEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409358706 FZXUDTVWLJSFFS-UHFFFAOYSA-N 487.094 6.207 30 40 JKEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1O 409402755 JHKBIDFOLUMVQV-UHFFFAOYSA-N 484.737 5.076 30 40 JKEB CC[C@@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)cc1 409404570 QAENURVESQIUIG-JOCHJYFZSA-N 490.607 6.531 30 40 JKEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(Sc2ccc(Cl)cc2)cc1 409404808 MDEPFEYAJMMIOS-UHFFFAOYSA-N 467.981 6.750 30 40 JKEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cccc(Cl)c3F)CC(=O)O4)C2=O)cc1 1081109713 DXHBXUUAKGPQSW-PBGVMVHZSA-N 478.859 5.323 30 40 JKEB