smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1213161 WSUPHLAFYZQHLX-QVKFZJNVSA-N 474.941 4.574 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 9370567 DGUOUTNUFPBICU-FQEVSTJZSA-N 490.325 4.812 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc3c(c2)OCO3)cc1 19938733 KGBHFGQYIKDZNU-HRFSGMKKSA-N 489.568 4.985 30 50 JJEA CCOC(=O)c1noc(C)c1CSc1nc(C(F)(F)F)cc(-c2cn(CC)nc2C)c1C#N 13641010 UEMMDCHGHYTCOF-UHFFFAOYSA-N 479.484 4.929 30 50 JJEA C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccc(OCCCC)cc1 20572794 WRSXACNPLKKOIG-UHFFFAOYSA-N 453.593 4.974 30 50 JJEA CCCCCCCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 100666126 LVJMAZKCIDSBFS-UHFFFAOYSA-N 453.631 4.981 30 50 JJEA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492674 ZJCXWOWYLYXMPD-XOEANMQWSA-N 465.638 4.784 30 50 JJEA C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1OCC 2478086 UGYWIJWMSVWEBL-NRFANRHFSA-N 475.526 4.666 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1 19867159 BGVJWEOLVHNTKM-MHECFPHRSA-N 467.587 4.698 30 50 JJEA CCOc1ccc(Cl)cc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 22364006 FNKLEQGVHSXIHH-IWHMWFFRSA-N 456.929 4.965 30 50 JJEA COc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1 32573566 ILWJHXMFPODBRQ-UUYOSTAYSA-N 495.420 4.797 30 50 JJEA COc1cccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1 18068192 HCARGNZBFXLZHW-YPKPFQOOSA-N 450.516 4.507 30 50 JJEA C=CCn1c(SCCC(=O)Nc2nc(-c3ccccc3)ns2)nc2sc(C)c(C)c2c1=O 1805644 KOJBIKBNOKRORN-UHFFFAOYSA-N 483.644 4.900 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C 14943486 FGGYJJIADFVKEI-VSUDMRMVSA-N 450.535 4.713 30 50 JJEA O=C1/C(=N/Nc2cccc([N+](=O)[O-])c2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 96429677 BWVNYTSDTRVOGM-HPNDGRJYSA-N 468.498 4.937 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(OC)c5c(c3)OCCO5)CC(=O)O4)C2=O)cc1 217890270 OPQSJWKZHWMDKI-GWJWUGQSSA-N 486.476 4.532 30 50 JJEA Cn1ncc(/N=C/c2ccc(COc3ccc(F)c(Cl)c3)o2)c1C(=O)NCc1ccco1 2798173 VDLRLWXONIZPCT-OPEKNORGSA-N 456.861 4.658 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1 2849223 MPGKYURQARRVBU-AWEZNQCLSA-N 490.416 4.993 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 101181246 IHZRHGIGGBPRHO-IKSSWHGMSA-N 490.600 4.738 30 50 JJEA COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC(C)=O)cc1 717750 HWHIWTNAZDQSDS-NFQMXDRXSA-N 489.568 4.934 30 50 JJEA C=CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1895418 XXBFLOCBKRHSKS-MRXNPFEDSA-N 493.654 4.937 30 50 JJEA C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 25757051 UURAUHCOJAIIRQ-KWVPEQCVSA-N 493.754 4.968 30 50 JJEA in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 1456279 BQUPEPWTEXPHLB-IZHWHUGBSA-N 483.586 4.699 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc2c(c1)OCO2 2731825 DRABEIVYPHNGCU-CRICUBBOSA-N 495.959 4.620 30 50 JJEA COc1ccc(/C=C2\S/C(=N\N=C\c3ccc(OC)cc3)N(c3ccc(O)cc3)C2=O)cc1 12499019 LLLJNJLLZMJIGO-HXWXGCPYSA-N 459.527 4.920 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 20129854 VHTKJIGJHIXVIV-QFIPXVFZSA-N 456.970 4.577 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 844437 BIKHHFRQGNGXMW-NYHFZMIOSA-N 452.894 4.783 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccccc2c1=O 1077198 UUZBQRVBMPCNQV-IZHWHUGBSA-N 475.928 4.981 30 50 JJEA CSc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2)cc1 8590806 IUKHAKGPHNDOHH-OAHLLOKOSA-N 466.636 4.785 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc2c(c1)OCO2 2731827 DRABEIVYPHNGCU-SSOJOUAXSA-N 495.959 4.620 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1OC 218117309 GXEUBBDJAWRQDR-QRAWFLTRSA-N 488.492 4.778 30 50 JJEA biogenic C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2OC)c(OC)c1 15800401 QTDZQKTZZYCJLU-JCMHNJIXSA-N 471.600 4.721 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccc(F)c2)nc1C 16730508 MEPDOWFEXXRAAA-SFHVURJKSA-N 484.480 4.608 30 50 JJEA COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 19536337 KEBUZUGVUCPRMP-JOCHJYFZSA-N 498.373 4.875 30 50 JJEA CC1=CC(=O)/C(=C(/C)N/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1 1857525251 DMNRTWGZPCGAPI-PEGGDZEISA-N 452.595 4.559 30 50 JJEA COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 688916 NUIGQLYLOYWVAZ-HSZRJFAPSA-N 467.949 4.808 30 50 JJEA COc1cc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(F)cc3)S2)ccc1OCc1ccccc1 1151616 IPKSGMNBPIDJRK-HGQHNSGJSA-N 463.534 4.578 30 50 JJEA COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1Cl 2529690 QIHDZLNYNRZPLQ-ZMOGYAJESA-N 479.341 4.534 30 50 JJEA C[C@@H]1CCc2c(sc(NC(=O)COC(=O)C34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)c2C#N)C1 221949880 APPXJKRWIBFICA-GFKXMWCDSA-N 491.451 4.960 30 50 JJEA CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C1=O)OCO2 252595372 CAMATYYYZAVKDI-YAFOUWHISA-N 452.532 4.597 30 50 JJEA CC(C)(C)c1cc(NC(=O)NCCCCn2cc(Br)cn2)n(-c2ccc(C#N)cc2)n1 1875351227 OTUXTJLQUOJPSH-UHFFFAOYSA-N 484.402 4.602 30 50 JJEA C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2sc3c(c2c1=O)CCCC3 628650 BMEHIDXTYRBJQI-UHFFFAOYSA-N 485.631 4.619 30 50 JJEA CC(C)Oc1ccc(Br)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N 5296698 DMKSJLWOPIKBRV-UHFFFAOYSA-N 450.296 4.556 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(C)c1 8744198 DXIFDBHDSGFZPZ-DEOSSOPVSA-N 498.645 4.536 30 50 JJEA 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(Cl)c(Cl)c1 35913036 ZZTRMSHAVDWZQF-HOQKEHTJSA-N 480.388 4.948 30 50 JJEA C[C@H](COc1ccccc1)NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 102258297 AFLXVWGSKVEGTQ-KCJUWKMLSA-N 463.243 4.605 30 50 JJEA COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253499924 RQSJGCMQZQAWHV-GEUGZZMASA-N 498.664 4.691 30 50 JJEA biogenic COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc([N+](=O)[O-])cc1Cl 2792053 SLWDFZGDLJARST-NUGSKGIGSA-N 483.884 4.969 30 50 JJEA C=CCCC(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1 11975851 DIIZXVOXGHIRMM-LJQANCHMSA-N 450.560 4.818 30 50 JJEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1 16789660 RQXSRKJGNSNSNX-WGOQTCKBSA-N 475.574 4.798 30 50 JJEA CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 66166864 KDGFLJKFZUIJMX-UHFFFAOYSA-N 482.628 4.773 30 50 JJEA fda COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccc(OC)c(O)c3)CC(=O)O4)C1=O)cn2C 263585775 MHYDNCVVMHIDNQ-FEIZOTCQSA-N 497.503 4.958 30 50 JJEA biogenic COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1O 1135737 UZQGJQJYRBGAJA-OAQYLSRUSA-N 450.947 4.867 30 50 JJEA Cc1ccc(N2C(=O)[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C 2863655 NKGSFAVEFOXTRN-HSZRJFAPSA-N 450.501 4.757 30 50 JJEA COc1ccc(NC(=O)[C@@H]2CCCCN2/N=C/c2ccc(OC)c(OCC(C)C)c2)cc1OC 8894782 QHEURAUOTOZFGS-WTFDWONZSA-N 469.582 4.574 30 50 JJEA C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OCC)c2)SC1=S 22358507 WBFGAPCKENIJLC-UYRXBGFRSA-N 496.031 4.894 30 50 JJEA COc1cc([C@H]2C(C(=O)c3cccs3)=C(C(F)(F)F)Nc3ncnn32)ccc1OC(F)F 2806870 VNCIPLHVTZUDRT-AWEZNQCLSA-N 472.395 4.664 30 50 JJEA C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccnc2ccccc12 96029571 RNPQJTUCXSVJMB-YTVPYFAMSA-N 484.625 4.699 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc2c(c1)OCO2 2731826 DRABEIVYPHNGCU-NSYGIPOTSA-N 495.959 4.620 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2F)nc1C 8779273 FODZHTQTKJBYNG-LJQANCHMSA-N 496.491 4.855 30 50 JJEA C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NCCc1ccccc1 12383055 PYMCDKYBSXOASL-UHFFFAOYSA-N 450.608 4.618 30 50 JJEA COC(=O)CC[C@H](C)[C@@H]1CC[C@]23O[C@]24CC[C@@H]2C[C@@H](OC(=O)OC)CC[C@]2(C)[C@H]4CC(=O)[C@]13C 254392913 JQFSLGMRUMUBID-QWYKHWEQSA-N 476.610 4.841 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2OC)nc1C 8779317 IXWYIDJVJOPHGR-GOSISDBHSA-N 496.566 4.647 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 8838163 SPRDRFGZGVNHGG-QFIPXVFZSA-N 493.537 4.725 30 50 JJEA CN/C(=N\c1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccccc2Cl)C1=O 8854774 YKJIPIIKACNVIC-OAHLLOKOSA-N 474.316 4.780 30 50 JJEA CCOC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccc(OC)cc2)c1C#N 971110 WPEDXOISHOONGL-UHFFFAOYSA-N 461.543 4.845 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1OC 8590007 VJPJJURXKSDMRA-FQEVSTJZSA-N 484.346 4.598 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 19938864 HFENBBNLUQXAEM-HSZRJFAPSA-N 470.997 4.967 30 50 JJEA Cc1cncc(N(Cc2ccccc2Br)C(=O)CN(C)c2ccc(C#N)cc2F)c1 1875325390 MSIAGDDEDNCVJV-UHFFFAOYSA-N 467.342 4.833 30 50 JJEA COc1ccc([C@@](C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)C(C)C)cc1OC 638635 KOAMFTIEPGPZSW-HHHXNRCGSA-N 452.595 4.977 30 50 JJEA COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCCOc1cc(C)ccc1C(C)C 2959232 ZLNHFGXSZWEIRY-ZMOGYAJESA-N 458.605 4.779 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1 9067180 JWQRTMJGIJYHAC-NRFANRHFSA-N 463.331 4.931 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 19770152 XLRAYDHAZXLXND-DYESRHJHSA-N 474.395 4.775 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 1080401 ZBYWPMOVCAPZIP-OSPHWJPCSA-N 467.949 4.979 30 50 JJEA biogenic,in-vitro CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 1213074 MYSPDTLFGUXXSH-JOCHJYFZSA-N 452.894 4.960 30 50 JJEA C=CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccccc1C 2866977 UIRYSYOHAHVLLV-UHFFFAOYSA-N 490.416 4.991 30 50 JJEA C=CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1C 9304323 GKEXQKDWWFHALG-UHFFFAOYSA-N 487.988 4.867 30 50 JJEA CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N/O)[nH]2)cc1 100061199 MLSAQOINCGAULQ-QLTSDVKISA-N 453.546 4.871 30 50 JJEA in-vitro CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 100553977 KFKLRBZMOXBICU-UQBPGWFLSA-N 476.529 4.918 30 50 JJEA CCCCCCCCCCCCn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C 100699614 DRLAQWSSJOPAAT-NLRVBDNBSA-N 497.600 4.698 30 50 JJEA COc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(Br)c1O 243893016 ANLOIGVTACEISF-UHFFFAOYSA-N 474.167 4.900 30 50 JJEA CC1=CC(=O)/C(=C(/C)N/N=C2/CC[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C(=O)O1 253503955 DMNRTWGZPCGAPI-PYWYBZPRSA-N 452.595 4.559 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC 1201462 NMXFUWVLTJIUJF-UPCLLVRISA-N 467.949 4.892 30 50 JJEA CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 2861025 OYUMZNRNCGGKAR-SANMLTNESA-N 460.555 4.893 30 50 JJEA COc1ccc(/N=C(\O)CSc2nnc(C/N=C(\O)COc3ccc(Cl)cc3)o2)c(OC)c1 4111623 ZAKYCQCVKIRTES-UHFFFAOYSA-N 492.941 4.656 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 16734120 YBAZQZQVMDDLCO-QHCPKHFHSA-N 487.980 4.998 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 19955306 AYECKASKOORBSA-YYULODDRSA-N 495.597 4.546 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccc(F)cc1 864483 RNSFJGIICSOUPX-FQEVSTJZSA-N 467.294 4.762 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 1136971 HZNDGVUCWRYBJJ-DEOSSOPVSA-N 471.509 4.650 30 50 JJEA N#Cc1c(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 2067293 JXTKOXYHZRWOLU-OAHLLOKOSA-N 477.826 4.504 30 50 JJEA COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 3639416 ULAUXFIDTWGAGN-JVFUWBCBSA-N 479.598 4.841 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(N(C)C)cc1 20385709 JYTJWOBTQSDMAD-LAMXGVLKSA-N 494.632 4.632 30 50 JJEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)ccc1OCc1nccn1C 253399537 DAIHHRWREHLYCJ-VFOSSOBBSA-N 498.491 4.658 30 50 JJEA biogenic COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1 2542722 NLXLLQDYMACBFN-ZVHZXABRSA-N 484.375 4.997 30 50 JJEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 9861193 ZYZFJJZGZLCLOC-NRFANRHFSA-N 452.352 4.759 30 50 JJEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1OC 13568675 XEQPVGYXTFOUIC-FXAWDEMLSA-N 465.546 4.504 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccc(F)c2)nc1C 16730510 MEPDOWFEXXRAAA-GOSISDBHSA-N 484.480 4.608 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)cc1 16730567 GXZMTSYBBXAQSP-VWLOTQADSA-N 454.526 4.987 30 50 JJEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731281 WHZFRKPBADRSSA-RUZDIDTESA-N 498.595 4.933 30 50 JJEA CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1134018 GAYFKTHMVIWGHV-NRFANRHFSA-N 457.958 4.865 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br 1202196 QLSWEQYHXPYDSJ-OPAMFIHVSA-N 452.348 4.984 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 2190473 YHNNTIVDJDWKJA-XMMPIXPASA-N 481.932 4.659 30 50 JJEA C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1cccs1)C(C)C 2859456 XYTSVBQHNVHGLX-GOSISDBHSA-N 457.581 4.853 30 50 JJEA C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)COc2ccc(Cl)cc2C)c1 20572665 FIPAVHJKHQMUKI-YUMHPJSZSA-N 489.956 4.508 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3Cl)cc2)NC1=O)Nc1ccccc1 16115593 UDUMTTDCCSSMPU-TVYAFPLLSA-N 492.988 4.869 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1OC 22135309 LMSJUHCRDWMIJI-QFIPXVFZSA-N 462.502 4.772 30 50 JJEA COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N\c3ccccc3)S2)cc1 18066434 BNWHWOXGGIUCAK-GYRUEZOASA-N 459.571 4.898 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1I 19313895 BATJAPDJCRSEHB-ZHRRBRCNSA-N 499.348 4.826 30 50 JJEA CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19850668 RMQRBNGMMYOARQ-HSZRJFAPSA-N 466.484 4.936 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 1143288 HPHDGBFKMKIMRF-RUZDIDTESA-N 488.540 4.584 30 50 JJEA C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1OCC 2478087 UGYWIJWMSVWEBL-OAQYLSRUSA-N 475.526 4.666 30 50 JJEA Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Br)cc1 2859274 ASLCHSSBKGQDFT-UHFFFAOYSA-N 488.436 4.787 30 50 JJEA CCN(CCOC=O)c1ccc(/N=N/c2ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc2)cc1 25559729 ZTFADVARULRHLB-OCEACIFDSA-N 491.463 4.707 30 50 JJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@H]2[C@@H]1CC=CCC1 226619999 IJYMGSNQNFMACU-NGOKVRLYSA-N 470.617 4.998 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)c(OC)c1 217983544 RVEXUZHEMXJKID-OLRBPVQESA-N 488.492 4.778 30 50 JJEA biogenic COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 788208 AYECKASKOORBSA-QJMRKGMQSA-N 495.597 4.546 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 8899896 LTQGIKPUIXDDMI-HSZRJFAPSA-N 470.997 4.967 30 50 JJEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)cc1Br 9559972 IQWHAOZDRQWJSY-WCQYABFASA-N 462.365 4.532 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 20562221 GAXMHUONIAMNEC-OPAMFIHVSA-N 459.970 4.675 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 847996 UUEVMBRVIUIASZ-DYESRHJHSA-N 474.395 4.775 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(Br)c1 1130282 JDGFAKQDDYEPBZ-OYHNWAKOSA-N 486.362 4.975 30 50 JJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 1146010 QCULUGXHQKHNCI-CQSZACIVSA-N 452.344 4.998 30 50 JJEA C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O 1643072 QKEDJCCCNZWOBS-BZBXLLDXSA-N 454.519 4.580 30 50 JJEA biogenic,in-vivo COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2cccnc2)cc1 9384066 DIHMTWJSIJQTCW-WRONEBCDSA-N 497.551 4.856 30 50 JJEA C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2csc3c2CCCC3)c1 20159749 LRMDKZXHVDLJDP-CVKSISIWSA-N 471.579 4.721 30 50 JJEA O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253415135 ZSUALVZIRRXDNP-MNIHAFQOSA-N 480.472 4.943 30 50 JJEA biogenic C=CCN1C(=O)NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 8451308 XAANFKXGAQBWSU-ZDLGFXPLSA-N 454.313 4.644 30 50 JJEA biogenic C=CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 12343742 BPDKJNLSYZDCFQ-NDEPHWFRSA-N 482.923 4.879 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 8818292 ATNVIIWTPJTMRM-HXUWFJFHSA-N 467.294 4.762 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 9179093 MKJAUTNVGDBYTG-OAQYLSRUSA-N 477.388 4.840 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1O 253623745 JKVINSMYQNRSMS-OYPWENPISA-N 481.460 4.712 30 50 JJEA biogenic C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1-2 3003079 NCKBVGUUVOJLQD-GOSISDBHSA-N 471.336 4.811 30 50 JJEA CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O 9296113 BUQIZIWVKCVNCP-ZHZULCJRSA-N 490.493 4.716 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 9379795 BLJPRCQBWFJMTB-IBGZPJMESA-N 450.318 4.617 30 50 JJEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cccc(Br)c2)C1=O 9721111 UVLMEEXLVPUNDM-WJDWOHSUSA-N 475.320 4.901 30 50 JJEA C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 15010649 FJGJAEPLVZGUPD-ODLFYWEKSA-N 476.337 4.933 30 50 JJEA C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)nnc1-c1ccncc1 20161247 UFQTVOHSQPHIPM-UHFFFAOYSA-N 464.620 4.849 30 50 JJEA CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20231251 VFNZZBBCNKONJB-JOCHJYFZSA-N 456.970 4.657 30 50 JJEA N#Cc1cc(C(=O)Nc2cc(-c3ccco3)nn2-c2ccc(F)cc2F)cnc1C(F)(F)F 1360236460 XKNJPNSPCQKWTI-UHFFFAOYSA-N 459.334 4.948 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 1772491775 NGKJHXYXCSJQPB-QQVLOQFUSA-N 450.575 4.676 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccccn1 1848443243 NSEAYFHZZQUXNV-LBZXUWBBSA-N 478.633 4.922 30 50 JJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 2082417 WYNKELIGSJTZKH-HXUWFJFHSA-N 478.383 4.865 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1F 16805199 QZMRWZQBDFASHA-NRFANRHFSA-N 452.869 4.661 30 50 JJEA CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165441 GSEOJHIBPQRSNH-XZOQPEGZSA-O 467.652 4.996 30 50 JJEA endogenous,in-man CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 8664875 AMRABKJDTJPXEO-UHFFFAOYSA-N 477.630 4.625 30 50 JJEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2c(OC)ccc3ccccc23)cc(OC)c1OC 9087438 XGVFNJQAPQLNSE-ZMOGYAJESA-N 450.520 4.677 30 50 JJEA Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1cccs1 245238434 ODKVWSKHQDRQMD-VSKRKVRLSA-N 475.595 4.920 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 6320607 UNQUGDXIWRMMHQ-QFIPXVFZSA-N 456.454 4.905 30 50 JJEA CCCCCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 8386820 RLIYPOUGWFRVPX-UHFFFAOYSA-N 456.612 4.539 30 50 JJEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O 9560049 DBMAUUHZIIONQK-PBHICJAKSA-N 486.362 4.566 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 19760860 GQPKQMMTUQDVGD-KDYSTLNUSA-N 473.569 4.956 30 50 JJEA CCCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC 2053805 GFWBJXPUEPNMRA-UHFFFAOYSA-N 462.283 4.941 30 50 JJEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 2584991 BPHDZAFBJOTXHQ-ZMOGYAJESA-N 463.342 4.833 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)cc1 2757691 MOLQEUSHGNLMQX-DFBJGRDBSA-N 481.976 4.987 30 50 JJEA CCCCCCCCCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 8398376 WNCIAWBFDUTSNB-UHFFFAOYSA-N 475.678 4.741 30 50 JJEA CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccco5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492965 FNQKKPWLDFTWMB-WZQCNMBRSA-N 482.621 4.551 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1 2776530 FRACAFUTYQRJPM-DEOSSOPVSA-N 451.519 4.644 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9044076 JLAYZJXGRXKAKN-QFIPXVFZSA-N 464.905 4.531 30 50 JJEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C 253533749 QNQACIGXQHKRNE-SRBHMCLOSA-N 480.653 4.609 30 50 JJEA biogenic C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccnc1 1772492083 RYPQXZVEPYOORM-LBZXUWBBSA-N 478.633 4.922 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2coc3ccccc3c2=O)cc1 801164 ODRBDLPOUFUZLK-RUZDIDTESA-N 471.509 4.513 30 50 JJEA biogenic COc1cc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)cc(Br)c1O 2387230 ZBGDKTLLRVJFNJ-UFFVCSGVSA-N 463.357 4.754 30 50 JJEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 2519899 VQVUFFYQKBDPFO-PCLIKHOPSA-N 472.950 4.660 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8905194 ZVLFSRDSIHOSQA-HSZRJFAPSA-N 473.485 4.556 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 15276831 DUXBUVLTCXRQTF-GAJHUEQPSA-N 482.558 4.516 30 50 JJEA C=CCC[C@@H](C(=O)N(CCNC(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)CC1CC1)c1ccccc1 1875295508 ZWRMWRZUUUDZCM-RPWUZVMVSA-N 483.653 4.561 30 50 JJEA CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191741 FBBLAVIGWBNLDR-LAJNKCICSA-N 483.487 4.547 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(OCC)cc2)nc1C 1153050 ZYYVYWGMQUQBJH-LJQANCHMSA-N 496.541 4.711 30 50 JJEA CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc3c(c1)OCO3)C2 4067195 GPQSGGHMXPFCSR-DWXRJYCRSA-N 475.541 4.739 30 50 JJEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9008809 BUTGSMZRKOHHAR-JOCHJYFZSA-N 464.905 4.531 30 50 JJEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 25763175 AQIXDMWMMSVQLH-FQEVSTJZSA-N 456.315 4.590 30 50 JJEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 2850838 ICLKLSDQMNYSQC-UHFFFAOYSA-N 479.631 4.606 30 50 JJEA C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(Cl)c3Cl)C(=S)N=C2O)cc1OC 2971243 YKXGCHIJMMJORQ-JLHYYAGUSA-N 461.326 4.686 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 702731 CXLQLYHHHBMHMZ-FPOVZHCZSA-N 486.362 4.605 30 50 JJEA CC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(F)cc3)NCCc3ccccc3)C2=O)cc1 12380093 KWGATSVZTIKQDD-DEOSSOPVSA-N 489.572 4.913 30 50 JJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)c2ccccc21 263586772 XSYVZALYAVMGEC-BRTCBXNNSA-N 465.461 4.934 30 50 JJEA biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)nc1C 9185625 MQQFGGUHLGFZMX-SFHVURJKSA-N 482.945 4.983 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 9334524 YELGKEYYPCKFQI-HXUWFJFHSA-N 465.303 4.636 30 50 JJEA C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1 2129165 QKDSPXCGURYZFC-UHFFFAOYSA-N 484.434 4.970 30 50 JJEA CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2425789 XQPKQVVUJZWJIW-NRFANRHFSA-N 454.533 4.736 30 50 JJEA C=CCN(C[C@H](O)c1ccc(OCc2ccccc2)c(C(N)=O)c1)[C@H](C)CCc1ccccc1 12383445 KIYZPLLZLUGHTB-AMGIVPHBSA-N 458.602 4.907 30 50 JJEA C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1cccc(Cl)c1C 17084962 KWYKGUHQGWJUFI-HZYJKNPPSA-N 455.967 4.997 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(C)C)cc1 34695159 RLEJERCRTRWKFV-VZPUWSDOSA-N 485.646 4.719 30 50 JJEA COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O 863632 HNMKFJKZDYIHSU-OAQYLSRUSA-N 480.314 4.946 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C 9008309 HJYNPOPJUHWGOW-HXUWFJFHSA-N 492.553 4.646 30 50 JJEA Cc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1cccc(Cl)c1 16115042 GQBADDWLBVIDSC-WMPMWDHYSA-N 479.993 4.698 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(CC)cc2)cc1 16732239 IJUUZFFHGCKNOJ-RUZDIDTESA-N 454.526 4.987 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1C 8816951 LARKJCMKOQHKNA-DEOSSOPVSA-N 450.579 4.622 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 100553971 KFKLRBZMOXBICU-CLOONOSVSA-N 476.529 4.918 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(F)cc1 239347386 MUWPSNOHIWEFDT-VSUDMRMVSA-N 469.553 4.705 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccccc2c1=O 2824590 RMPPWGQORIPSSB-JOCHJYFZSA-N 467.587 4.693 30 50 JJEA biogenic Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(S)nnc1-c1ccccc1Br 15979089 ZUBIFYNBSVHUMT-WSDLNYQXSA-N 453.369 4.681 30 50 JJEA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1Br 837466 GGFBWOYAHDQHJJ-UHFFFAOYSA-N 496.452 4.544 30 50 JJEA COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 1009958 BASCHPOUAHGTJG-HSZRJFAPSA-N 461.562 4.650 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 8440550 YHMWYAYVJPFJPP-FQEVSTJZSA-N 462.329 4.783 30 50 JJEA COc1ccc(Cl)cc1CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1 19857506 QBTVTZDBGYRCLS-UHFFFAOYSA-N 471.992 4.832 30 50 JJEA O=S(=O)(N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1)c1ccc(Cl)cc1 20457923 HFISJEHDKWUELA-YDZHTSKRSA-N 479.783 4.994 30 50 JJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCOc2ccc(C)cc2)CC1 57058970 WPMPWPJDYCXJBF-UHFFFAOYSA-N 453.590 4.739 30 50 JJEA O=C1N/C(=N\S(=O)(=O)c2cccc3ccccc23)S/C1=C\c1ccc(Br)cc1 97437047 CGDLWHGPJPVPDU-ATVHPVEESA-N 473.373 4.551 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2c[nH]c3ccc(OCc4ccccc4)cc23)NC1=O)Nc1ccccc1 16115387 QKDWYGMBHIGSLG-KSWAXPHNSA-N 497.580 4.697 30 50 JJEA CCCCCCCCOc1ccc([C@@H](c2n(C)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc1 263588313 RRTMIHQNQXWGLO-JOCHJYFZSA-N 486.609 4.599 30 50 JJEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O 9559966 JPMIOTALOCHLIX-CHWSQXEVSA-N 462.365 4.619 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC 19639428 RQZOCDXAPVOEPX-JOCHJYFZSA-N 455.551 4.556 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 20322643 DEPDDYJSUMFXTB-BVZFJXPGSA-N 463.505 4.868 30 50 JJEA COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccccc1 101144527 BFRHBTLZVUBPJK-JTUXUYRKSA-N 467.591 4.554 30 50 JJEA CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC)cc2OCC)C1=O 3463286 HWFVXBIEYZDSTQ-STZFKDTASA-N 481.570 4.654 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 9043436 KPJSJRRRAAISTJ-NRFANRHFSA-N 494.569 4.959 30 50 JJEA COc1ccc(CN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3OC)C2=O)cc1 16677567 MHVKDGXLRSNZBO-HSZRJFAPSA-N 475.570 4.546 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(N(C)C)cc1 19770931 KPGWFRLQVMWSOB-MZNJEOGPSA-N 450.966 4.941 30 50 JJEA CC(=O)NC[C@@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118916397 ALRNNHYLXQPKKR-ULNZPKCKSA-N 469.666 4.927 30 50 JJEA C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)c1ccccc1 673373 WJCSJMIDBVPIAK-UHFFFAOYSA-N 490.370 4.656 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2)nc1C 8740818 ZPCXTKWPKJHRSM-HXUWFJFHSA-N 492.553 4.728 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1 8904615 SPRDRFGZGVNHGG-JOCHJYFZSA-N 493.537 4.725 30 50 JJEA COCc1cc(C)nc(SCC(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c1C#N 1078014 QJUCYDGHBSNDBX-UHFFFAOYSA-N 492.523 4.547 30 50 JJEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)c1OC 218108609 VXONNUMTVBYYMG-VLZFXTDASA-N 486.476 4.532 30 50 JJEA biogenic C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1 2858324 BXIGBFLXKUNDOI-UHFFFAOYSA-N 458.381 4.801 30 50 JJEA CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(Br)c1O 2863742 QQAUMGMALMUIBO-SFHVURJKSA-N 481.799 4.726 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccs1 20363357 WQEADQAEOHSGQV-DVXDUOKCSA-N 457.592 4.627 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCCO5)CC(=O)O4)C2=O)cc1 263585988 OPQSJWKZHWMDKI-POJBONIESA-N 486.476 4.532 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 651918 OAIKPLMYFBDBTD-ZHRRBRCNSA-N 452.894 4.783 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 1170671 DXULIUZREVMSPB-DEOSSOPVSA-N 482.492 4.915 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1F 16805196 YCJBWHSZYJQQMF-NRFANRHFSA-N 497.320 4.770 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 19770807 NDLNEILXTKLSFL-OYLFLEFRSA-N 497.975 4.900 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 20561326 HXJHCWJNVLFCEK-YRSQORNKSA-N 473.569 4.920 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cccc([N+](=O)[O-])c1 2859398 RAWFIHYNFVYSNN-UHFFFAOYSA-N 492.330 4.672 30 50 JJEA C=CCOc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1 97756810 MVVYZRCGIVFREX-AREMUKBSSA-N 457.526 4.874 30 50 JJEA Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1 2532272 NRWWAAJVAXTRNZ-ZVHZXABRSA-N 487.375 4.598 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 9009015 IVLABLYRTFOIIE-OAQYLSRUSA-N 479.330 4.631 30 50 JJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)c2C#N)C1 9234410 KZFYDVKXMDJDTP-CYBMUJFWSA-N 452.605 4.738 30 50 JJEA CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 20102736 SCXMSYNMWWNRED-VWLOTQADSA-N 464.606 4.732 30 50 JJEA CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(Oc5ccc(C#N)cc5)c4)ccc1c23 2325770825 IHLWQISQAXZJPR-UHFFFAOYSA-N 455.495 4.895 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 2772014 VIHZJCWMFKFMPL-MWTRTKDXSA-N 451.544 4.792 30 50 JJEA C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(N3CCOCC3)cc2)cc1 15001389 BAFNAAMJUHWZST-UHFFFAOYSA-N 477.992 4.892 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C 17163042 WUZMATFLIOOLFX-LJQANCHMSA-N 462.527 4.720 30 50 JJEA CCN/C(=N\c1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2cccc(OC)c2)C1=O 18188093 LONNSEVRUFHRQQ-KRWDZBQOSA-N 452.363 4.664 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC 2981192 HWYYNPAIDNHBCS-QHCPKHFHSA-N 489.634 4.613 30 50 JJEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC=C)c(C)c1 8433272 LRZCEUKBFHTTQE-SANMLTNESA-N 484.556 4.770 30 50 JJEA CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 15837311 QSWAQAJFVLQKCH-NSYGIPOTSA-N 470.525 4.582 30 50 JJEA CCCn1c(=O)n(CC(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2C)c2ccccc21 408512834 ROXJIELNSBYWGU-UHFFFAOYSA-N 454.530 4.611 30 50 JJEA C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(OC)cc1 2884985 FCVBZYBDACOAFI-UHFFFAOYSA-N 459.369 4.633 30 50 JJEA COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9374077 WBBRAAAPNWXDOB-NRESZANFSA-N 456.454 4.786 30 50 JJEA C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 245324841 AHVKCAGDQPGHOF-ZOCZFRKYSA-N 454.983 4.804 30 50 JJEA O=C1CCCC2=C1C(c1cccc(OC(=O)c3cccc([N+](=O)[O-])c3)c1)C1=C(CCCC1=O)O2 1115829 IPEYQNAHQZQCMF-UHFFFAOYSA-N 459.454 4.942 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 1240084 XRDPMQSVJFBJCM-GOSISDBHSA-N 469.632 4.781 30 50 JJEA C=CCN1C(=O)/C(=C\c2ccc(OC)cc2)N=C1SCC(=O)c1ccc(Br)cc1 25560531 LGFTYQSUZRTQHG-CPNJWEJPSA-N 471.376 4.799 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1C 24116191 RHRHBBBALGRQCM-RUZDIDTESA-N 462.590 4.788 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 101181250 IHZRHGIGGBPRHO-WOIMOHSLSA-N 490.600 4.738 30 50 JJEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1 230058253 DFLVXCCHPVUQQK-KPARNRDPSA-N 497.982 4.903 30 50 JJEA COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC 1052697 GZEFUKWGRZALEC-OAQYLSRUSA-N 490.468 4.538 30 50 JJEA Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(I)cc2)c1C#N 1126034 MKHPZMPUNOFFMG-UHFFFAOYSA-N 477.249 4.616 30 50 JJEA COc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)c2cccnc12 1446053 HCWUFODMXWSHPP-UHFFFAOYSA-N 460.515 4.720 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 8779971 SVCMSEFWIGQAAL-SANMLTNESA-N 485.536 4.692 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 16346589 ZQJRTIOYQNBYIX-XTZPKPCCSA-N 481.589 4.574 30 50 JJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCC(=O)O)CC(=O)O4)C2=O)c2ccccc21 253402124 GBAAAICUNGZKOM-QMFCMINHSA-N 495.487 4.699 30 50 JJEA biogenic CC1=CC(=O)/C(=C(/C)N/N=C2/CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)C(=O)O1 253503958 DMNRTWGZPCGAPI-SKAHIMBNSA-N 452.595 4.559 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 35824089 DMDHAFZYCRVSNC-WXJXEWBDSA-N 492.641 4.898 30 50 JJEA CCCCCCCC/C=C\CCCCCCCC(=O)NCCO[P@@](=O)(O)OC[C@H](O)CO 60153361 VBNXVCGZJCGEKO-MZMPXXGTSA-N 479.595 4.627 30 50 JJEA in-vitro O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1cc([N+](=O)[O-])ccc1O 334160768 MBSWGRRVJKLIOP-CCVNUDIWSA-N 495.447 4.599 30 50 JJEA CC(=O)NC[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1857524659 ALRNNHYLXQPKKR-ZCTVBOCJSA-N 469.666 4.927 30 50 JJEA C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2cccc(F)c2)cc1 6030299 WZMSVQOUUXEEIV-QFEZKATASA-N 490.354 4.543 30 50 JJEA O=S(=O)(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1cccs1 20479879 KHIQKWWYSUAJQE-UHFFFAOYSA-N 467.384 4.769 30 50 JJEA COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccccc1 252592723 BFRHBTLZVUBPJK-ZYITZIQLSA-N 467.591 4.554 30 50 JJEA COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)cc(OC)c1OC 263584896 BVYAUZBKTNTCCL-ISRVBRPNSA-N 458.466 4.770 30 50 JJEA biogenic C=CCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccc(C)cc2)c1=NC(=O)c1ccccc1 334158356 IROFFJITRDIPON-UHFFFAOYSA-N 482.565 4.538 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C 2502102 WLFNOYRMQHQFFK-FQEVSTJZSA-N 474.538 4.886 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)ccc1OCC(C)C 9271844 PTMSQMXUXHAFOS-DEOSSOPVSA-N 457.530 4.598 30 50 JJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Br)cc(Br)c1O 2238423 PNSJISORAYGCLF-UFWORHAWSA-N 484.173 4.729 30 50 JJEA C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccccc1O 2859026 QCGPHTMQFAFQRF-UHFFFAOYSA-N 498.630 4.685 30 50 JJEA CCOC(=O)COc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl 3463063 ZKOWWPOGVSPBTO-UYRXBGFRSA-N 487.961 4.826 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccc(OC)cc5[nH]c3=O)CC(=O)O4)C2=O)cc1 217954389 ZWXFZFRCOZFFGI-DGPKFNOPSA-N 495.487 4.603 30 50 JJEA COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)cc2c1 253623935 UJJQOIRGDGVZFZ-BYINCCNUSA-N 455.422 4.599 30 50 JJEA biogenic C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(OC)cc3)c(OC)c2)SC1=S 15800660 XGXCLDJEXWTLPH-QNGOZBTKSA-N 457.573 4.549 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 19806082 NGWNWBCKQJXUAB-DEOSSOPVSA-N 460.530 4.985 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1 4068003 SVVFUVLLYKPOAI-QFQXNSOFSA-N 461.558 4.555 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(O)c(OC)c2)cc1 19770196 QJJZKCMPAMFEBF-DCFHFQCYSA-N 491.584 4.970 30 50 JJEA COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N\c3ccccc3)S2)cc1 17721027 BNWHWOXGGIUCAK-ZKZPFDSASA-N 459.571 4.898 30 50 JJEA N#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 247777310 XWPIVQVLHHEYOD-CHQSNSNVSA-N 471.919 4.725 30 50 JJEA O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2N=Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 252679899 STXQMSMLAJAHMB-UHFFFAOYSA-N 451.351 4.634 30 50 JJEA COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253499926 RQSJGCMQZQAWHV-WMNKAALVSA-N 498.664 4.691 30 50 JJEA biogenic COc1ccc(N2C(=O)C[C@H](SC(=Nc3ccc(F)cc3)NCc3ccccc3)C2=O)cc1 1220846 RMRWUTSHZCZXJD-QFIPXVFZSA-N 463.534 4.677 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1 19867114 VRJAHTKDAAZNJA-VGOFRKELSA-N 452.348 4.984 30 50 JJEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4c(C)cc(O)nc4c3)C[C@H]1C)C2=O 888090395 WMXORKIALPFUCM-ZBSNKRKSSA-N 494.931 4.838 30 50 JJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 1176700 LBTJBSYPHMOKDG-OAQYLSRUSA-N 452.352 4.759 30 50 JJEA C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O 2858580 GXEXHMFMIVURRW-UHFFFAOYSA-N 463.588 4.999 30 50 JJEA COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 1213279 AXICBJNKMNQTKT-ULJHMMPZSA-N 498.535 4.590 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 1240085 XRDPMQSVJFBJCM-SFHVURJKSA-N 469.632 4.781 30 50 JJEA CC(=O)Oc1c(Br)cc(Br)cc1C=C1C(=O)c2ccccc2C1=O 22017908 DGDPKXQKWJYNLA-UHFFFAOYSA-N 450.082 4.600 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 2758097 LTQYFRSLJHMOBI-NTKDMRAZSA-N 451.950 4.891 30 50 JJEA Cc1ccc(S(=O)(=O)Oc2ccccc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 2997519 HZJGTNZQHGRQMQ-UHFFFAOYSA-N 477.582 4.806 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19954700 UNAHLEJNWDDJBU-VUMVONDWSA-N 494.569 4.740 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)cc1 217771767 DYKJGNXQVCOFSL-BIFQTZPZSA-N 458.466 4.770 30 50 JJEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c(Cl)c1 239046365 FPLYPBVVPVQIBY-WOVYWWTOSA-N 466.361 4.558 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 263584902 BYXCAUHQDAOTDI-OLRBPVQESA-N 494.455 4.637 30 50 JJEA biogenic COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccncc3)CC(=O)O4)C1=O)cn2C 263586226 RLMTWHHEZAKNKK-XMHNKCIGSA-N 452.466 4.639 30 50 JJEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OC 2758239 GUWYGZXORQZPOT-IBVKSMDESA-N 461.558 4.637 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N2CCOCC2)cc1 2844600 SPFKMJUUKTXMJA-KDYSTLNUSA-N 490.575 4.587 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2)cc1 8858184 PQAJFFXRHZXHRH-HXUWFJFHSA-N 492.553 4.810 30 50 JJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Cl)c(O)c(OCC)c2)cc1 13568529 GSSLPSOOEFHVCT-QAPCUYQASA-N 455.938 4.847 30 50 JJEA COc1cccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1OC 15799772 BGLMZTYFXLQREZ-QFIPXVFZSA-N 475.570 4.920 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccnc1 20102707 PSSHLODEBWZUPD-HHHXNRCGSA-N 499.611 4.889 30 50 JJEA COc1ccc(F)cc1CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1 20358400 PCQVBIKLHVIPAF-UHFFFAOYSA-N 469.564 4.708 30 50 JJEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OCC)cc1 25762219 YFAGQQSAZBJBJN-YZSQISJMSA-N 469.607 4.834 30 50 JJEA CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 32822162 RJZVWDTYEWCUAR-JOCHJYFZSA-O 482.619 4.822 30 50 JJEA endogenous,in-man COc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 95483289 CSGQZSHDBKVAJJ-QFIPXVFZSA-N 470.522 4.543 30 50 JJEA C=CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1821169 OSCBGKFRIAEMAX-UHFFFAOYSA-N 463.647 4.959 30 50 JJEA COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(C)cc1[N+](=O)[O-] 2792255 YYZLLCIACZFTBE-AUEPDCJTSA-N 463.466 4.624 30 50 JJEA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(CN3CCOCC3)cs2)C2=C(CC(C)(C)CC2=O)N1 12402808 LEJXQUHOJSSIMQ-SANMLTNESA-N 491.657 4.823 30 50 JJEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4Cl)n3)c2C#N)C1 1431931 JSPVLXXIMFMLNW-ZDUSSCGKSA-N 454.987 4.716 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 2757523 AGXGFYUHDQTNHK-IBVKSMDESA-N 479.548 4.776 30 50 JJEA COCc1cc(C)nc(SCC(=O)Nc2ccc(I)cc2C(C)C)c1C#N 6428968 WBRMYVLQVXFPKQ-UHFFFAOYSA-N 495.386 4.867 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 253533319 HMGVYGVXOSDALV-LBZXUWBBSA-N 494.632 4.697 30 50 JJEA biogenic COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OC(C)C 2757208 NCRCTPSTIOKAKA-FQEVSTJZSA-N 475.408 4.764 30 50 JJEA CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc3c(c1)OCO3)C2 4067193 GPQSGGHMXPFCSR-QYBDOPJKSA-N 475.541 4.739 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2)nc1C 8740819 ZPCXTKWPKJHRSM-FQEVSTJZSA-N 492.553 4.728 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(OC)c2)nc1C 8779369 ISDWRDWIGJJFMD-HXUWFJFHSA-N 490.537 4.586 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1C 8926875 VUGONCWUATXZTI-XMMPIXPASA-N 457.530 4.742 30 50 JJEA CO/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F 36533692 UFEODZBUAFNAEU-ITYLOYPMSA-N 458.833 4.565 30 50 JJEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 2529703 IEWKFHZZKJQMBL-DHRITJCHSA-N 493.368 4.842 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 9380655 DFHCCLRAEWWAEP-HSZRJFAPSA-N 451.563 4.916 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1456156 GMKQRRPEWIXIEP-IQGLISFBSA-N 477.557 4.637 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 1456281 BQUPEPWTEXPHLB-OYLFLEFRSA-N 483.586 4.699 30 50 JJEA CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 8674158 VWVPRYMOFYIOOZ-KAQKJVHQSA-N 488.665 4.693 30 50 JJEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 13571350 JYFOQXWJFXUPDE-LJQANCHMSA-N 469.291 4.537 30 50 JJEA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(CC#Cc1ccccc1)CC2 15070116 GEFBVDJDXYCORE-FTJBHMTQSA-N 456.611 4.633 30 50 JJEA C=C(Cl)Cn1c(=O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2ccc(SC)cc21 23361310 DAVHNIAPZWTPIS-UHFFFAOYSA-N 498.048 4.522 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 36007508 CVNYNFCLNKLLTF-FXJWSJNKSA-N 467.562 4.971 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 253533580 NTIQDVXBXGAVJL-WYZVHXCHSA-N 480.649 4.747 30 50 JJEA biogenic Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1 977897 MNZFZOLJVOULHL-UHFFFAOYSA-N 459.141 4.996 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1O 253411710 OZMQHSMOZLYKCR-MRKHCSQQSA-N 468.461 4.886 30 50 JJEA biogenic CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1184368 OLJMLEWBWNCCTG-ZHRRBRCNSA-N 452.532 4.970 30 50 JJEA CCCCN1C(=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(C(C)=O)=C1C 2871477 HYLOCYGGGKJLNF-GOSISDBHSA-N 451.272 4.530 30 50 JJEA COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 19848654 WRSXQQLMCXEJHE-JOCHJYFZSA-N 453.922 4.766 30 50 JJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)ccc1OC 20192764 XAJLOGCFKFVKIE-QHCPKHFHSA-N 486.996 4.667 30 50 JJEA C[C@]12C=CC(=NOCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 253533265 FOAOFOHWDMBDQV-VGFYBFODSA-N 492.660 4.913 30 50 JJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 995794 MDDSUEKLFWZIBJ-BXKMTCNYSA-N 465.933 4.993 30 50 JJEA CCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O 8612285 MWVDXSSHTLJNSL-UHFFFAOYSA-N 465.502 4.649 30 50 JJEA aggregator COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(OCc2ccccc2)cc1 16731011 MPEOYRADKNDCHY-RUZDIDTESA-N 491.515 4.638 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 101181248 IHZRHGIGGBPRHO-KZGFNGFISA-N 490.600 4.738 30 50 JJEA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 248241415 FEODITZITUFLNP-IZZGNVEXSA-N 496.380 4.566 30 50 JJEA CC(C)(C)c1ccc(C(=O)N=C2SC3=C(CCCC3)/C2=C(\O)N[C@H]2CCS(=O)(=O)C2)cc1 334158360 JAHSKHOHSMZPAM-DOJMVWSQSA-N 474.648 4.644 30 50 JJEA COc1cc(COC(=O)c2ncoc2-c2ccc3c(c2)OCCO3)ccc1OCc1cccc(C#N)c1 2325865519 GIRGHQSFVQCIJC-UHFFFAOYSA-N 498.491 4.929 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 2190474 YHNNTIVDJDWKJA-DEOSSOPVSA-N 481.932 4.659 30 50 JJEA Cc1onc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1COc1ccc([N+](=O)[O-])cc1 13641325 XUAMYCKGCIQYFI-GFCCVEGCSA-N 452.492 4.781 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl 2775558 SGVLVMLHLYUVCO-IBGZPJMESA-N 450.944 4.512 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 2868552 DMDHAFZYCRVSNC-NJVGLYJLSA-N 492.641 4.898 30 50 JJEA N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCC2 2881049 DNCMAJPAKMLNLG-UHFFFAOYSA-N 452.517 4.794 30 50 JJEA CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)c(C)c2)=C(O)C(=O)N1CCCN(C)C 13550089 LCCAUFHIQPOYDP-RUZDIDTESA-N 480.605 4.711 30 50 JJEA C=CCn1c(CNC(=O)c2c(-c3ccccc3)noc2C)nnc1SCc1cccc(C)c1 14956711 JEZWGGDCOAPIEP-UHFFFAOYSA-N 459.575 4.958 30 50 JJEA CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492966 FNQKKPWLDFTWMB-XORFOZPESA-N 482.621 4.551 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 797785 OZNBOEWMJYOYFL-XMMPIXPASA-N 482.492 4.915 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2 822067 NLTGOCIIMOJABL-NPMXOYFQSA-N 496.357 4.712 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1Cl)C(=O)[C@@]2(NC(=O)C(C)(C)C)C(F)(F)F 2394657 UVZLZTBHRJNENE-JOCHJYFZSA-N 470.919 4.789 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cc(Br)ccc1O 2858622 GGRXGOMDFWRRMV-UHFFFAOYSA-N 489.395 4.729 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OC)c3)CC(=O)O4)C2=O)cc1 263585377 HYQOMINVJCDEQP-CXFFPLRNSA-N 456.450 4.539 30 50 JJEA biogenic N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)sc2c1CCCC2 712078 LVXCLZQHYKWOQU-UHFFFAOYSA-N 464.012 4.579 30 50 JJEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(I)c1 725472 QFGILTOMLRENTM-SFHVURJKSA-N 479.358 4.848 30 50 JJEA C=C(Cl)CSc1nnc(CNC(=O)c2ccc3ccccc3n2)n1-c1ccc(OC)cc1 11790318 ZQYMPHPBGZQFPE-UHFFFAOYSA-N 465.966 4.599 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1ccc(F)cc1 19972803 IRMLWEGRMXBQEL-FCDUAZGNSA-N 491.559 4.918 30 50 JJEA Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(OCc4ccccc4)cc3)NC2=O)cc1 22258264 RZLWQKICOFMHRB-PVPASAESSA-N 472.570 4.524 30 50 JJEA COc1ccc(CCC(=O)N2CCN(C(=O)Nc3ccc([C@@H](C#N)c4ccccc4)cc3)CC2)cc1 921114033 PQSQERIVFWTRAM-MHZLTWQESA-N 482.584 4.660 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1 1002875 PLAWROOGYFPMPC-JOCHJYFZSA-N 472.335 4.762 30 50 JJEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2ccc(C)o2)cc1OC 9434984 GKXUEDJSVQLJSD-SSOJOUAXSA-N 451.519 4.530 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)ccc1OC 707596 KDXGVYHKCDDFNE-IZHWHUGBSA-N 467.949 4.892 30 50 JJEA O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 6473921 OMHYGUHQMYVFJD-NGOKVRLYSA-N 467.525 4.847 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O 8915986 AUQYHNDLQUJTSF-VOIUYBSRSA-N 497.975 4.988 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C 24081347 RMSMINPNFYDSIY-QHCPKHFHSA-N 470.997 4.967 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 2788652 ADJDBMQNJGHCIE-GAJHUEQPSA-N 455.551 4.829 30 50 JJEA C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cn(C)nc2C)CC1 12327164 NCSRXWZGLWMYGO-UHFFFAOYSA-N 457.047 4.831 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OC)c3OC)CC(=O)O4)C2=O)cc1 263586564 VUYYPQSFQIJXGK-CVHFWEDTSA-N 486.476 4.548 30 50 JJEA biogenic CC(C)(C)[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2=C(O)N[C@@H]1CCS(=O)(=O)C1 2082943394 XNFXVFMAWKASQX-ZIAGYGMSSA-N 480.677 4.680 30 50 JJEA C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCCC3 1111325 YTLQMEQNMSRLSF-UHFFFAOYSA-N 454.573 4.617 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1 2776529 FRACAFUTYQRJPM-XMMPIXPASA-N 451.519 4.644 30 50 JJEA CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(NC(C)=O)cc1 12410983 PEWOYNWPDDTBFI-LGJNPRDNSA-N 477.590 4.644 30 50 JJEA COc1ccc(N/C(=N/CCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 15659970 BAHMQSJQFHYUAE-XMMPIXPASA-N 489.597 4.780 30 50 JJEA COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O 263585523 JQAZHNZKJQBWCE-UTYYKHSJSA-N 488.492 4.778 30 50 JJEA biogenic C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1131996 STTAQOAAFSSLQN-QGZVFWFLSA-N 452.605 4.860 30 50 JJEA Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S 9329817 XOFLULMRXOCCRL-QGMBQPNBSA-N 454.147 4.720 30 50 JJEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OCCc2ccccc2)cc1 217754483 FSAKSEJTIHMVLA-QHCPKHFHSA-N 456.494 4.846 30 50 JJEA biogenic Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)C(=O)O[C@H]2C[C@@]3(C(C)C)CC[C@@]2(C)O3)cc1 221672730 OEBKVFZEJDXYAO-SKBVVQJISA-N 482.602 4.930 30 50 JJEA C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2sc3c(c2c1=O)CC[C@H](C)C3 628482 FUACBINXYFGYBE-ZDUSSCGKSA-N 499.658 4.865 30 50 JJEA O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccccc1Br 2553270 HRENGTCBMHLEES-OEAKJJBVSA-N 460.397 4.799 30 50 JJEA Cc1nc2ccccc2n1/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 6244607 BHEAQHNWVIGZBS-DARPEHSRSA-N 454.349 4.791 30 50 JJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@@H]3c3ccc(F)cc3)oc12 9662828 MOYSEVHTCTWWDH-GOSISDBHSA-N 465.462 4.523 30 50 JJEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)c1OC 217948512 AYHMREYQNIQPOI-QRAWFLTRSA-N 495.487 4.603 30 50 JJEA biogenic CC1=CC(=O)/C(=C(/C)N/N=C2\CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1 1857525252 DMNRTWGZPCGAPI-RBFIUAEESA-N 452.595 4.559 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1 708203 YMVMMQRDOIWESE-SIBVEZHUSA-N 477.557 4.724 30 50 JJEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCC4)nc21 2186109 CXZBRVYBRJXKAU-UHFFFAOYSA-N 493.614 4.623 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)cc2)nc1C 9123721 QYLSQMDUUFPBHR-MRXNPFEDSA-N 472.906 4.658 30 50 JJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2ccc(C)o2)cc1OC 9434985 GKXUEDJSVQLJSD-NSYGIPOTSA-N 451.519 4.530 30 50 JJEA CCCCCCCC/C=C\CCCCCCCC(=O)NCCO[P@@](=O)(O)OC[C@@H](O)CO 60153363 VBNXVCGZJCGEKO-DYYZXQNHSA-N 479.595 4.627 30 50 JJEA in-vitro COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 673673 OAZGPENSPZRKPX-DEOSSOPVSA-N 451.494 4.554 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 2926220 WGUQXBFDKCRWSU-IBGZPJMESA-N 450.398 4.713 30 50 JJEA CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OCC 12412152 KZIMRRVIFWXGSF-LIAVLPADSA-N 450.535 4.715 30 50 JJEA C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1 20568767 WDIPZURYUNXOJN-FMCGGJTJSA-N 496.770 4.650 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5cccc(C)c5[nH]c3=O)CC(=O)O4)C2=O)cc1 218013194 VCDZUPMAMINQTM-QOOAHNBZSA-N 479.488 4.902 30 50 JJEA COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1cccc(Br)c1 2544111 WIXSHVYLHAVXAP-ZVHZXABRSA-N 484.375 4.997 30 50 JJEA CCN(Cc1ccccc1)c1nc(CNC(=O)c2cccc(C#CC(C)(C)O)c2)nc2ccccc12 14972252 XZUQRMYGHHRJAY-UHFFFAOYSA-N 478.596 4.709 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2c[nH]c3ccc(OCc4ccccc4)cc23)NC1=O)Nc1ccccc1 16115385 QKDWYGMBHIGSLG-KVUWKNAUSA-N 497.580 4.697 30 50 JJEA CC1(C)Cc2c(sc3ncn4nc(CO/N=C/c5ccccc5Cl)nc4c23)C(C)(C)N1 19593630 HYBYRNKTERYYQA-KIBLKLHPSA-N 454.987 4.703 30 50 JJEA COc1ccc(C(=O)/C=C/Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1OC 100301597 NELQFGPUTIYUOL-CCEZHUSRSA-N 452.532 4.622 30 50 JJEA N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)ccc1F 147603875 VKCPFWKTFZAOTO-LEWJYISDSA-N 468.410 4.574 30 50 JJEA investigational COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 218545241 DBJNLQYVFHDVLQ-NRFANRHFSA-N 456.571 4.890 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 257372811 HMGVYGVXOSDALV-XGMSIBPQSA-N 494.632 4.697 30 50 JJEA COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3OC)C5=O)c(=O)c2c1 263586459 URAKKXRMEOPHRP-YFPMVAJYSA-N 496.471 4.867 30 50 JJEA biogenic COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O 1112218 GEVPQDSWAGTBBD-OAQYLSRUSA-N 479.330 4.811 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Cl)cc1 22146025 TVFVBRDLYZIMTD-WIJYMUHASA-N 453.922 4.963 30 50 JJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(Br)s2)C2=C(CCCC2=O)N1 13882200 DTJOWTLPXKZNIM-FQEVSTJZSA-N 458.381 4.821 30 50 JJEA C=CCOc1ccc(/C=C2/C(=O)N(c3cc(OC)c(Cl)cc3OC)C(=O)N=C2O)cc1OCC 15768663 WFDBAEBPQYJJNB-XNTDXEJSSA-N 486.908 4.827 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5cc(OC)ccc5[nH]c3=O)CC(=O)O4)C2=O)cc1 218007409 SRGOAOFJPZUFAC-DGPKFNOPSA-N 495.487 4.603 30 50 JJEA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2C)cc1 238950798 ZPEIYUMLGKDPBB-GVAUOCQISA-N 499.592 4.867 30 50 JJEA C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cc(Br)ccc2o1 2861549 XBRRJZSEOPOPMD-UHFFFAOYSA-N 476.381 4.827 30 50 JJEA COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC 18116264 PEMIHEQZQFRLGY-DEOSSOPVSA-N 450.535 4.875 30 50 JJEA biogenic O=C1C[C@H](S/C(=N/c2ccccc2)NCc2ccc3c(c2)OCO3)C(=O)N1c1cccc(Cl)c1 18153462 IKDCDBLRPSOAHU-QFIPXVFZSA-N 493.972 4.911 30 50 JJEA CCCC[C@@H](CC)C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 257356081 FOTWRYIVKLHVAF-FDLKGRHBSA-N 488.665 4.549 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)ccc1OC 707595 KDXGVYHKCDDFNE-MYYSRTQBSA-N 467.949 4.892 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1 1152505 IMFRFXGEYOPGLK-MRXNPFEDSA-N 459.296 4.828 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(F)cc1)c1ccccc1 9461790 YMDYNEJUVFJJHU-IBGZPJMESA-N 453.267 4.766 30 50 JJEA C=C1C[C@H]2CC[C@]1(C)[C@H](OCOCC[Si](C)(C)C)[C@@]2(O)C[S@@](=O)(=NC)c1ccccc1 216528024 VSOAAWNKGYPJQR-SRTMSESJSA-N 465.732 4.948 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1 2867983 BGVJWEOLVHNTKM-UUOWRZLLSA-N 467.587 4.698 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(Cl)cc2c1=O 12385076 NCEFKNDXPJLFPE-APKAMQJDSA-N 464.905 4.677 30 50 JJEA OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681637 CGRIOEGIXRPCJU-GSVOUGTGSA-N 494.141 4.739 30 50 JJEA in-vitro COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 844436 BIKHHFRQGNGXMW-OYHNWAKOSA-N 452.894 4.783 30 50 JJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nc(C)c(C)s4)[C@@H]3c3ccco3)oc12 1052676 WBZXYKBWZYFIBA-GOSISDBHSA-N 450.472 4.891 30 50 JJEA COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 8741469 AYHJMQNCWLNOEL-JOCHJYFZSA-N 494.931 4.539 30 50 JJEA CC(C)CC(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 13482480 ACCZQFYCWSMYTA-OAHLLOKOSA-N 467.875 4.644 30 50 JJEA aggregator C#CCOc1ccc(/C=C2/C(=O)N(c3cc(OC)c(Cl)cc3OC)C(=O)N=C2O)cc1Cl 15799798 MOUUYKOXXODCGT-MDWZMJQESA-N 475.284 4.529 30 50 JJEA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OCc1ccccc1 1135812 IAAGVMJRJPZTJF-NRFANRHFSA-N 459.340 4.644 30 50 JJEA COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 9308829 KZUHMPKTRIJVOO-XMMPIXPASA-N 486.480 4.947 30 50 JJEA CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 253499862 PXRDIEDWVBDAAX-WWSMABAPSA-N 455.639 4.709 30 50 JJEA biogenic C=CCn1c(S[C@@H](CC)C(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 1142529 YQIZRIFSCXHHAM-FQEVSTJZSA-N 465.535 4.751 30 50 JJEA CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 3017759 KKBBGRIOSVHJLX-OAQYLSRUSA-N 485.289 4.930 30 50 JJEA COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 9359676 WTFLRTVVMCOBEP-UUILKARUSA-N 463.442 4.736 30 50 JJEA C=CCOc1c(OC)cc(Cl)cc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 16312384 LIHAYZWWXWOUAA-OAQYLSRUSA-N 472.010 4.962 30 50 JJEA C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(OCC)c2)SC1=S 22309968 WTEWFMNJKZLYLE-MOSHPQCFSA-N 456.545 4.960 30 50 JJEA OC[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 95707982 URIUSGOUQUQAMG-VVJJHMBFSA-N 482.086 4.851 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 1772491774 NGKJHXYXCSJQPB-NKVDHSAKSA-N 450.575 4.676 30 50 JJEA N#Cc1ccc(-c2cc(N3CCN(C(=O)c4cc(-c5ccccc5)nn4-c4ccccc4)CC3)n[nH]2)cc1 1875326088 ZQKVIMHDCHTDMS-UHFFFAOYSA-N 499.578 4.763 30 50 JJEA C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 14133265 XDZHAMMQRAWGDT-UHFFFAOYSA-N 480.590 4.648 30 50 JJEA C=C(C)CN(CC)Cc1ccc2c(NC(=O)[C@@H](OC)c3ccccc3)c(C(=O)OC)sc2n1 15001381 YAKRLGDHFXAOOV-NRFANRHFSA-N 467.591 4.807 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 20561227 PXCPIHNNBYKNEU-JVMOKEISSA-N 466.361 4.560 30 50 JJEA CCOc1ccc(Br)cc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12 8590060 IKSWBIGJQVISFW-IBGZPJMESA-N 454.320 4.589 30 50 JJEA Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1 9245655 GQPYQSMKLQLESL-HSZRJFAPSA-N 499.548 4.862 30 50 JJEA C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O 12342696 CUVSRWWNKFTMJK-LDADJPATSA-N 475.307 4.540 30 50 JJEA CCCCOc1ccc(C(=O)/C(Br)=C/C(=O)NC2(C(=O)OCC)CCCCC2)cc1 19798833 MTJVJOWBWDNCEQ-MNDPQUGUSA-N 480.399 4.709 30 50 JJEA Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Br)cc3)cc2)c1C 100608123 GYNQMMJRVUPXIL-QXMHVHEDSA-N 476.352 4.663 30 50 JJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772491643 PGVFNGOKIOIAPY-VOADKVGSSA-N 484.637 4.603 30 50 JJEA COC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191774 QLEHHCFJOHOHIC-BIBXISHDSA-N 485.915 4.671 30 50 JJEA COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccc(OC)cc12)C3=O 263585477 JCGBEAWTVVOUAD-LMJDSDMOSA-N 482.492 4.999 30 50 JJEA biogenic C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(C)C1=O 6574801 LYBYTSCDIXSPJA-XSFVSMFZSA-N 456.545 4.612 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC(C)C 101917006 KDLZEBWBENHNAW-UIDQEFQQSA-N 481.589 4.573 30 50 JJEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc3c(c2c1=O)CCCC3 641546 BQWIHXCFMXIWAK-UHFFFAOYSA-N 455.605 4.571 30 50 JJEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2 14543198 UIYMVANROSXWCO-NRFANRHFSA-N 475.662 4.856 30 50 JJEA O=C(O)C1(/N=C(/O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2ccccc2F)CC1 328579045 LBPBRIFWIRCZER-UHFFFAOYSA-N 474.532 4.988 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C 9066663 MZKATHBNRAOUQW-SFHVURJKSA-N 466.515 4.621 30 50 JJEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 16713798 ZOIDMWYCFNURNH-QHCPKHFHSA-N 470.997 4.823 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 19955296 AYECKASKOORBSA-DPOKWSEZSA-N 495.597 4.546 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 20103324 PBIOQYWAPGXTIS-AREMUKBSSA-N 488.559 4.853 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 1121149 ATKROTQXICPIEV-IBGZPJMESA-N 483.274 4.729 30 50 JJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)cc1 2244589 SKDVOIHXFHDEKM-UFWORHAWSA-N 484.173 4.729 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(OC)cc1OC 2830571 IYUHOIZFGIJIGB-QYBDOPJKSA-N 477.557 4.637 30 50 JJEA O=[N+]([O-])c1ccc(NN=C2C3CC4(Br)CC2CC(Br)(C3)C4)c([N+](=O)[O-])c1 4551888 ITIWYRDLVATCBT-UHFFFAOYSA-N 488.136 4.762 30 50 JJEA CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559250 AXJQVVLKUYCICH-NRFANRHFSA-N 487.412 4.761 30 50 JJEA in-vitro COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 19536340 KEBUZUGVUCPRMP-QFIPXVFZSA-N 498.373 4.875 30 50 JJEA COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)c(Br)c2)cc1Br 1776003799 BVLADZUKWVZVOR-GORDUTHDSA-N 470.113 4.580 30 50 JJEA COc1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 688587 OBCRCHJBRBQJGJ-DEOSSOPVSA-N 461.562 4.650 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1203921 VDRSVOAGUANDPH-DEOSSOPVSA-N 476.529 4.951 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)nc1C 9046160 BNLFWPJGAUPAMH-IBGZPJMESA-N 496.516 4.559 30 50 JJEA CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NN)cc1 101016121 YGLICIAXAMHSAH-UHFFFAOYSA-N 489.748 4.940 30 50 JJEA N#CCN1C/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1 222053823 SYPUVYRSACUICU-BSHIDLADSA-N 473.272 4.685 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 651980 MZTJYRCGYQKHIR-UPCLLVRISA-N 497.975 4.900 30 50 JJEA biogenic,in-vitro COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc3c(cc2Cl)OCO3)cc1 861285 DGULTXHEKTXOBO-DEOSSOPVSA-N 481.932 4.789 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 1145345 CLWSTTHPIYMTTO-RUZDIDTESA-N 488.540 4.584 30 50 JJEA C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccnc1 2491919 NYRDAIFGWDDZKC-UHFFFAOYSA-N 453.877 4.929 30 50 JJEA C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OC 2813871 RHMFJJCFLBDZCV-PDGQHHTCSA-N 474.332 4.719 30 50 JJEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 2868668 VENCWBDLSOHPPM-JOCHJYFZSA-N 464.591 4.575 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2cccnc2)cc1 9348054 DIHMTWJSIJQTCW-AFJIDDCJSA-N 497.551 4.856 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2F)cc1 9472210 VQKMKCYQQGFDIS-HXUWFJFHSA-N 467.522 4.947 30 50 JJEA C=CCn1c(SCC(=O)N(C)c2nc3ccc(Cl)c(C)c3s2)nnc1-c1ccncc1 1067951 YDUVWAHAQVWEAQ-UHFFFAOYSA-N 471.011 4.853 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(C)c(Br)c1 35913028 YKYBTHNMZGHTSP-LPLGYCIKSA-N 455.352 4.988 30 50 JJEA N#Cc1ccc(OC2CN(C(=O)c3ccc(-n4cc(-c5ccc(Cl)cc5)cn4)cc3)C2)cc1 1875315538 ZARIPJYSUAYLFV-UHFFFAOYSA-N 454.917 4.968 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(N2CCOCC2)cc1 20500009 OZFVQDOIUIRIAA-SIBVEZHUSA-N 493.003 4.711 30 50 JJEA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(Cl)cc1)=C2 263586823 YILHGIPTHZXYSL-UHFFFAOYSA-N 450.716 4.552 30 50 JJEA biogenic C=C(C)COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc1OC 888089305 UJQNOQBCAYFCRO-DEOSSOPVSA-N 457.530 4.992 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 844434 BIKHHFRQGNGXMW-IVZQSRNASA-N 452.894 4.783 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(Br)cc1 9370737 VOQNTHQRCAIOLS-OAQYLSRUSA-N 488.378 4.769 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(F)cc2)nc1C 16729395 DPOKEHDVLIZMEL-IBGZPJMESA-N 498.507 4.998 30 50 JJEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccccc2)CC(=O)O3)C1=O 218035786 HTHDZHPTSYAGDF-NVIPHDJISA-N 458.466 4.770 30 50 JJEA biogenic CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 903532 BXZWVJFQINOZPN-UHFFFAOYSA-N 467.620 4.728 30 50 JJEA COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 18166477 LOQPHBQEVJNSSF-HFJWLAOPSA-N 469.541 4.992 30 50 JJEA COCCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccccc1 252602462 FIRLYGZPJATCRK-SIFMURAYSA-N 481.618 4.945 30 50 JJEA COC(=O)CC[C@H](C)[C@@H]1CC[C@]23O[C@]24CC[C@H]2C[C@@H](OC(=O)OC)CC[C@]2(C)[C@H]4CC(=O)[C@]13C 254392914 JQFSLGMRUMUBID-YTLYHPAJSA-N 476.610 4.841 30 50 JJEA COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263585533 JSUSZJJLUIBMTH-XALKBWLWSA-N 466.581 4.689 30 50 JJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1 708201 YMVMMQRDOIWESE-BCHFMIIMSA-N 477.557 4.724 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731287 YMSKEQDYEQZRGN-DEOSSOPVSA-N 484.568 4.543 30 50 JJEA C[C@@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 951723469 PEECNOLZXHVMGW-LBPRGKRZSA-N 480.391 4.722 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1 702730 CXLQLYHHHBMHMZ-TZIWHRDSSA-N 486.362 4.605 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3)c2c1=O 2679602 SLLVHFYWSZZANY-UHFFFAOYSA-N 477.567 4.740 30 50 JJEA C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N([C@H](C)c2cccs2)C3=O)CC1 15068922 DVHVOJUFPPEUFZ-HXUWFJFHSA-N 487.625 4.992 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1 20065545 KGUZXJDCWVDYTN-RUZDIDTESA-N 480.605 4.656 30 50 JJEA CC1(C)CCC[C@@](C)(C#CCN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)O1 247866426 IVXVPTKNSXUVIX-IRPSRAIASA-N 456.586 4.623 30 50 JJEA COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccc([N+](=O)[O-])cc4)C3=O)n2)cc1 13573919 ULQJSYLUCQDAAJ-WEMUOSSPSA-N 498.524 4.946 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 1120928 DLONHYBBLAGCRH-IBGZPJMESA-N 456.267 4.960 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 1145335 CLWSTTHPIYMTTO-VWLOTQADSA-N 488.540 4.584 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1213176 WSUPHLAFYZQHLX-YCRPNKLZSA-N 474.941 4.574 30 50 JJEA CC[C@@H](C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 8676784 NFPWHTJKODJTTN-SCSAIBSYSA-N 484.241 4.826 30 50 JJEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC 19770467 AIYPMBVMQIOSCZ-HRFSGMKKSA-N 491.584 4.645 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1ccccc1F 35961655 ZNIJEVKCFFYEBL-RWYJCYHVSA-N 491.559 4.918 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1 1203313 ITXVFIMQXIDQMQ-WNCULLNHSA-N 473.569 4.956 30 50 JJEA O=C(Oc1ccc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)cc1)c1cccnc1 2679339 CYZXPADJVDHAPE-XODNFHPESA-N 452.495 4.621 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9244193 AMFRQXWVYOVOQD-QHCPKHFHSA-N 473.485 4.556 30 50 JJEA CCn1c2ccccc2c2cc([C@H]3C(C(=O)OCCOC)=C(C)NC4=C3C(=O)CCC4)ccc21 6135668 WZDQGHZESJPTAI-SANMLTNESA-N 458.558 4.972 30 50 JJEA CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 8981645 KGQHLKDVSVYGMU-SFHVURJKSA-N 456.545 4.709 30 50 JJEA COCCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 16247881 ZUEWVFCMULVBCO-VUDXFGETSA-N 485.915 4.966 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 36008070 CLBJMXQBANXGIU-PCGJDWNTSA-N 491.559 4.918 30 50 JJEA CCOc1cc(Br)c([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OCC 2861438 LQNIMBRGRUBPSN-OAQYLSRUSA-N 459.340 4.601 30 50 JJEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1OC 13568578 RRSZKWGAXYZQKT-PXNSSMCTSA-N 465.546 4.504 30 50 JJEA N#CCCCOc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 488434759 MQOUFDIVYLVGDA-SANMLTNESA-N 484.531 4.969 30 50 JJEA C/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NS(=O)(=O)c1ccc(C)cc1 1233077 IBNABLROSRMFAG-XHOYQDIRSA-N 476.554 4.683 30 50 JJEA C=C(Cl)CSc1nnc(CNC(=O)/C=C/c2cccc(F)c2)n1-c1ccc(OC)cc1 11913650 XWLKFZDFPFRXDO-IZZDOVSWSA-N 458.946 4.589 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 19848718 KFJBBIVOKYJZFI-HOYKHHGWSA-N 450.966 4.941 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1 19938539 VXSLNFATZPZVMH-QFIPXVFZSA-N 456.608 4.847 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 1148987 PUYATZHSSAFLMO-ODXCJYRJSA-N 459.951 4.650 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 2768118 IINKCHTXXXOIRL-DEOSSOPVSA-N 451.494 4.554 30 50 JJEA COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC 19805282 UOJHHNJBYGQZCI-QHCPKHFHSA-N 484.549 4.702 30 50 JJEA O=C(O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1c(F)cccc1Cl)C3=O 252484398 FVIDGSFEXGSWPO-IZBZYRJBSA-N 494.858 5.000 30 50 JJEA biogenic CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 2731703 HYNZAIKTUJHPTC-QFIPXVFZSA-N 457.592 4.512 30 50 JJEA O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 263585482 JELPMRAEKPWVEA-HNJRTNGCSA-N 476.868 4.874 30 50 JJEA biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1 9272908 USVIDTJTCVWHFQ-VWLOTQADSA-N 473.525 4.504 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 13553107 KYVOYVFQEKJTHU-HSZRJFAPSA-N 450.579 4.523 30 50 JJEA COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1 9046534 XVANVEUOOMLLHV-YRNVUSSQSA-N 463.442 4.736 30 50 JJEA C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1c(C)nn(C(C)C)c1C)CC2 11814699 JXBOBANREWCBMY-SXOMAYOGSA-N 496.721 4.720 30 50 JJEA CCOC(=O)/C(=N\OC(=O)c1ccc(Cl)cc1)c1csc(NC(=O)c2ccc(Cl)cc2)n1 19898866 XVUPEUURRADRCT-ONUIUJJFSA-N 492.340 4.826 30 50 JJEA CCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 97950713 VDLKFIMRWDVVGG-MRXNPFEDSA-N 468.834 4.844 30 50 JJEA C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc(F)c1 2868735 CIMDXMOWLSLWAY-UHFFFAOYSA-N 456.543 4.620 30 50 JJEA CCOc1cc(Br)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 8437410 GWUCDUPBJVHNBB-NRFANRHFSA-N 498.373 4.988 30 50 JJEA COc1cc([C@@H]2C(C(=O)c3cccs3)=C(C(F)(F)F)Nc3ncnn32)ccc1OC(F)F 20613936 VNCIPLHVTZUDRT-CQSZACIVSA-N 472.395 4.664 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc2ccccc12 35877285 ZVYXALBLXASFEL-OHOZJJFFSA-N 493.625 4.749 30 50 JJEA CC(C)(C)c1ccc(C(=O)N=C2SC3=C(CCCC3)/C2=C(\O)N[C@@H]2CCS(=O)(=O)C2)cc1 334158359 JAHSKHOHSMZPAM-DMQCOYLFSA-N 474.648 4.644 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccs2)nc1C 8779322 ZRISLVBMOSUDFG-AWEZNQCLSA-N 460.558 4.534 30 50 JJEA O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 1550221 SGIWFELWJPNFDH-UHFFFAOYSA-N 481.336 4.756 30 50 JJEA biogenic,in-vivo CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 2758119 OCWMODJBAPYMBD-JIPXPUAJSA-N 489.568 4.935 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc4c(c3)OCO4)C2)[C@H]1c1ccc(Br)cc1 19848688 GJFDKSYOZIHNKR-MWTRTKDXSA-N 496.357 4.712 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 20322653 DEPDDYJSUMFXTB-CJAUYULYSA-N 463.505 4.868 30 50 JJEA OC[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 95707986 URIUSGOUQUQAMG-FONMRSAGSA-N 482.086 4.851 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccn1 2396701 QWUDULSRWZZZFA-UHFFFAOYSA-N 453.877 4.929 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2771953 IVRCJMDRLOKCGD-GAJHUEQPSA-N 482.558 4.598 30 50 JJEA Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1sc2c(c1C#N)CCCC2 2792757 ZRVDOOGWSKMASS-UHFFFAOYSA-N 461.307 4.814 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1C 4762628 WXDJXEXZWGNSJB-OWSXEPHWSA-N 465.590 4.874 30 50 JJEA CCCCOc1cc(Br)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC 2863818 NQMJFCCDUWSIIE-QFIPXVFZSA-N 473.367 4.991 30 50 JJEA C=CCn1c(SCCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9262837 MJFDNDKEACSJAY-JOCHJYFZSA-N 463.607 4.712 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)nc1C 13550549 RSPJGNCXBATZDH-MRXNPFEDSA-N 472.519 4.612 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(N2CCOCC2)cc1 20500013 OZFVQDOIUIRIAA-BCHFMIIMSA-N 493.003 4.711 30 50 JJEA N#Cc1cnn(-c2ccc(NC(=O)c3ccc(-n4nccc4-c4ccc(F)cc4)cc3)cc2)c1N 1875255435 IDBSPSIXGJVWIB-UHFFFAOYSA-N 463.476 4.570 30 50 JJEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[P@@](=O)(O)OCC[N+](C)(C)C 8218753 JLVSPVFPBBFMBE-HXSWCURESA-O 465.636 4.772 30 50 JJEA endogenous,in-man C(=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12 8809564 XNJLRAVGEKEEDK-OGLMXYFKSA-N 464.533 4.532 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1Cl 15724070 RYYVGKVOCKEWSG-NSFRLNINSA-N 453.922 4.963 30 50 JJEA CC(C)(C)[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)/C2=C(\O)N[C@@H]1CCS(=O)(=O)C1 334158616 XNFXVFMAWKASQX-PPRDYFQCSA-N 480.677 4.680 30 50 JJEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 1122360 FAHYXMHZZFPQON-NRFANRHFSA-N 481.346 4.887 30 50 JJEA O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] 8856276 FPNYZWLNJWPIGP-AGHKFTSRSA-N 460.515 4.755 30 50 JJEA Cc1ccc(OCCN2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCCC4)CC2)cc1 52634673 YXFLCXUMJLHMTF-UHFFFAOYSA-N 465.601 4.747 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)O4)C2=O)cc1 217732590 METOJSSWHIKPBD-QVQQHXNLSA-N 488.492 4.778 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2cccnc2)cc1 720809 KGMSJQXBPNJDQL-OAQYLSRUSA-N 479.330 4.944 30 50 JJEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 1117543 LHAGFBNQHPIVOG-PKOBYXMFSA-N 476.754 4.860 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2coc3ccc(C)cc3c2=O)cc1 8426810 WMMLMDUNFLETSE-SANMLTNESA-N 485.536 4.821 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O 9246575 WMPHJDNKUVNDMC-HJPURHCSSA-N 467.949 4.979 30 50 JJEA C=CCOc1ccccc1CN1CCOc2ccc(CN3CCC(O)(c4cccnc4)CC3)cc2C1 11880476 FLXATJONQGQMDD-UHFFFAOYSA-N 485.628 4.525 30 50 JJEA CCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(Cl)c(Cl)c3)NC)C2=O)cc1 17730189 UVGJFGSUNMYERM-QGZVFWFLSA-N 452.363 4.664 30 50 JJEA Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)n(C[C@H]2CCCO2)c1C 248049988 ATYXCMREPGKDCE-QFQXNSOFSA-N 474.630 4.803 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2cccnc2)cc1 9348049 DIHMTWJSIJQTCW-OLILMLBXSA-N 497.551 4.856 30 50 JJEA O=S(=O)(/N=C(\Nc1ccc(F)cc1F)c1ccccc1)c1ccc(Br)cc1 16319347 PIDXAZPFUJIFHN-UHFFFAOYSA-N 451.292 4.975 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)o1 9805135 RJYGVXXKPGUNPU-UPCLLVRISA-N 455.938 4.793 30 50 JJEA COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)c1 16345541 STFAXKOXFFFQSE-JOCHJYFZSA-N 489.597 4.952 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(O)c(OC)c2)cc1 19762132 QANKMRIGTNHLCT-BCHFMIIMSA-N 477.557 4.723 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 16731903 AMFKKXLUBBEAAL-RBBKRZOGSA-N 453.922 4.662 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 19762231 XENANUDUQJYNDX-IBVKSMDESA-N 460.574 4.686 30 50 JJEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 22215838 JSLWTDSLBGWAOO-OAQYLSRUSA-N 466.925 4.886 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1I 2941103 QTNMWNAKBPVYFA-LJQANCHMSA-N 479.358 4.848 30 50 JJEA Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)NC2=O)cc1 16115438 NCEFJNJIFFCADO-ORBAKXMTSA-N 466.950 4.859 30 50 JJEA Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20100430 DJNVOLHBJXCJKT-RUZDIDTESA-N 464.606 4.868 30 50 JJEA C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)c2C#N)C1 20572192 YJMAQMUNQLJEDI-HUUCEWRRSA-N 499.687 4.974 30 50 JJEA N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@@H](c1ccccc1Cl)N1CCOCC1 1775975687 KEERVRKBOIVFPG-FNNXTJRKSA-N 452.917 4.995 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1 714117 ZGBUCAOUUAIEOY-OAQYLSRUSA-N 452.938 4.693 30 50 JJEA COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@@H]3CCCO3)c2C#N)cc1OC 6148070 GDSVODUBVAJXNI-FQEVSTJZSA-N 489.597 4.692 30 50 JJEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 648782 UIDKLBCBMDPUJQ-NRFANRHFSA-N 457.910 4.675 30 50 JJEA C=CCN(C[C@H](O)c1ccc(OCc2ccccc2)c(C(N)=O)c1)[C@@H](C)CCc1ccccc1 12383444 KIYZPLLZLUGHTB-CUNXSJBXSA-N 458.602 4.907 30 50 JJEA C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1 17143507 YASWRRPVLJWGSZ-XYGWBWBKSA-N 486.391 4.712 30 50 JJEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c(OC)c1 709362 DRSMMPOUEPGFER-OAQYLSRUSA-N 450.878 4.535 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1O 9560033 PPUQCOVGSSLGEV-OCCSQVGLSA-N 476.754 4.821 30 50 JJEA Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 20193014 BMPYWEVEBMJBQY-HXUWFJFHSA-N 482.005 4.912 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(-c2ccccc2)cc1 20387591 MNEBSHCWBGSCNJ-XPEQFSOGSA-N 473.569 4.918 30 50 JJEA CC1(C)CC(=O)C(=CNCC2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C(=O)C1 100460400 AOHIIBOSYBACKK-UHFFFAOYSA-N 452.382 4.669 30 50 JJEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N23)c1 252430678 DFLVXCCHPVUQQK-DAMQTCOWSA-N 497.982 4.903 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)s1 4767115 WLIQMUJDCKXAOQ-PSMUNZOPSA-N 457.592 4.545 30 50 JJEA CC(=O)Nc1ccc(/C=C/C(=O)c2cncc(C(=O)/C=C/c3ccc(NC(C)=O)cc3)c2)cc1 19908282 XTGHJMYDVQMLOW-FNCQTZNRSA-N 453.498 4.791 30 50 JJEA O=C(/N=C1\C=C/C(=N\S(=O)(=O)c2ccccc2)C=C1OCc1ccccc1)c1ccccc1 25782410 XQGPEMMMGBOHDH-LVJSUTJDSA-N 456.523 4.768 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@H]3c2cccnc2)cc1 25783110 GATIQHGWEISXEY-JIPXPUAJSA-N 480.568 4.794 30 50 JJEA COC(=O)c1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 717004 QQIRWVKTIDGUHJ-VWLOTQADSA-N 473.569 4.863 30 50 JJEA C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1 1115468 SVDMDFWGLAQAFK-SFHVURJKSA-N 463.607 4.557 30 50 JJEA O=c1[nH][nH]c(=O)c2cc(/N=N/C(CCc3ccccc3)=N/Nc3nc4ccccc4s3)ccc12 4552128 HKVIDHOIMRIEQP-NGTJWYNCSA-N 469.530 4.968 30 50 JJEA COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 4656798 ZXSNZLLKDHDKAQ-QHCPKHFHSA-N 468.500 4.922 30 50 JJEA CCCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 14943507 YOEYAEOKPLRTHV-GNOCETLISA-N 450.535 4.715 30 50 JJEA C=C1C[C@H]2CC[C@]1(C)[C@H](OCOCC[Si](C)(C)C)[C@]2(O)C[S@@](=O)(=NC)c1ccccc1 257358672 VSOAAWNKGYPJQR-HUJHWUBPSA-N 465.732 4.948 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 1201489 FGHMVIQHOAFHHR-CMJOXMDJSA-N 451.906 4.603 30 50 JJEA C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 4102316 UURAUHCOJAIIRQ-FPJKIKCHSA-N 493.754 4.968 30 50 JJEA in-vitro C=CCn1c(CN(C)Cc2coc3ccccc3c2=O)nnc1SCc1cccc(F)c1 14986802 WRNRKQFGFYBCKB-UHFFFAOYSA-N 450.539 4.634 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(I)ccc1F 623308 GUFXUFNQJPOTAG-SFHVURJKSA-N 483.321 4.597 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 1184369 OLJMLEWBWNCCTG-KSFYIVLOSA-N 452.532 4.970 30 50 JJEA C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1 2532875 ILDBZPXLPSOTDB-UHFFFAOYSA-N 474.380 4.789 30 50 JJEA C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 2849171 RYCBFTJKAMTHQY-UHFFFAOYSA-N 463.607 4.557 30 50 JJEA O=C1/C(=C/c2cc3c(cc2Cl)OCO3)SC(=S)N1/N=C/c1cc2c(cc1Cl)OCO2 15016548 TZYXSANMBNHZOO-VRJGVJMVSA-N 481.338 4.686 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 20188355 KGVRKMMJVXDZAH-XMMPIXPASA-N 495.576 4.611 30 50 JJEA Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/C(=O)ON=C2c2ccc(Cl)cc2)cc1 2325809461 PAIGCEIKEDSGSG-XSFVSMFZSA-N 453.903 4.761 30 50 JJEA C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccccc1 2884360 JAPOSXCQWWAFMM-UHFFFAOYSA-N 463.390 4.872 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(Br)cc1 9370739 VOQNTHQRCAIOLS-NRFANRHFSA-N 488.378 4.769 30 50 JJEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(CC[C@H](C)c3ccccc3)CC2)C1=O 11910315 SENSPBHKTCPFKB-NGQVCNFZSA-N 471.645 4.839 30 50 JJEA O[C@@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 13643057 SOUWXTFXQYGLGT-QGZVFWFLSA-N 460.309 4.760 30 50 JJEA N#Cc1c(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 16384464 BJVQKIAJHGBJLP-UHFFFAOYSA-N 469.592 4.524 30 50 JJEA CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC 20234813 KUXZETGRSHMVHF-UHFFFAOYSA-N 473.953 4.635 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 13165853 NMVWMVXAUXIVCO-UQBPGWFLSA-N 481.976 4.987 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(CC)cc2)cc1 16730570 GXZMTSYBBXAQSP-RUZDIDTESA-N 454.526 4.987 30 50 JJEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 100799852 XIKAILPKJMNSCO-GDKYQPJLSA-N 495.373 4.568 30 50 JJEA CC1(C)Cc2cc(S(=O)(=O)N[C@@H](c3ccc(Cl)cc3)c3cccc(C#N)c3)ccc2NC1=O 2325862267 ODKPHJCMEBEEJL-QHCPKHFHSA-N 479.989 4.800 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 1004839 NDBXXDZBQSWCQS-NYHFZMIOSA-N 498.373 4.698 30 50 JJEA biogenic,in-vitro CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731290 YMSKEQDYEQZRGN-XMMPIXPASA-N 484.568 4.543 30 50 JJEA C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C(F)(F)F)cc1OCC 2168795 RILJIJBRBOEMFI-RGEXLXHISA-N 486.446 4.623 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccccc2Br)o1 2770002 RIOPDYXERRETCN-QFIPXVFZSA-N 472.335 4.762 30 50 JJEA COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(OC)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 8809710 SGTCURCKMFXAGO-PVHODMMVSA-N 461.521 4.988 30 50 JJEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 11789328 LNFNSOXAOORPSQ-HXUWFJFHSA-N 488.632 4.989 30 50 JJEA C=CCN(c1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1)S(C)(=O)=O 16248403 IELRWGUMEOBBQA-UHFFFAOYSA-N 473.447 4.609 30 50 JJEA C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 1772491772 NGKJHXYXCSJQPB-ANYAAGPGSA-N 450.575 4.676 30 50 JJEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)c2C#N)C1 9234411 KZFYDVKXMDJDTP-ZDUSSCGKSA-N 452.605 4.738 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 35830465 AYECKASKOORBSA-FUMQJTLXSA-N 495.597 4.546 30 50 JJEA COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2[C@H]2CCCC[C@H]2C)cc1 252438271 PEOLQSXHZXHREB-VWQFJMCTSA-N 455.628 4.851 30 50 JJEA COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3[C@@H](CC(=O)O)c3cccnc3)C1=O)cn2C 409415620 UBDMYKCKWIFGRE-RCAFHROTSA-N 470.481 4.510 30 50 JJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 1095838 BFIFLYMSRMEUCB-NIYFSFCBSA-N 477.557 4.637 30 50 JJEA C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1cccc2ccccc12 2867025 TYIWAKONKVJZBC-UHFFFAOYSA-N 487.585 4.538 30 50 JJEA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(C(F)(F)F)c2)cc1 2982163 ZRMRHULGCJJMGV-UHFFFAOYSA-N 487.503 4.914 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2ccccn2)cc1 18163474 GADZTLBVMSQHHH-PIIWDFAUSA-N 480.568 4.794 30 50 JJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 19883375 KQRUSFVGTYKVKN-IBGZPJMESA-N 477.786 4.633 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F 19787568 JYJPAHOLUZIKKW-FQEVSTJZSA-N 490.325 4.812 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 1136972 HZNDGVUCWRYBJJ-XMMPIXPASA-N 471.509 4.650 30 50 JJEA C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c2ccccc12 9483228 FZHGKNPRCISJFU-GOSISDBHSA-N 456.590 4.790 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(C)c(Br)c1 14943494 YKYBTHNMZGHTSP-JBZDTAIVSA-N 455.352 4.988 30 50 JJEA COc1ccc(OC)c([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 2784296 ZSKUHFFNZVCOLK-AREMUKBSSA-N 491.584 4.930 30 50 JJEA COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Br 677257 FZGFTMZQKGCKOS-NRFANRHFSA-N 460.368 4.911 30 50 JJEA COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 853920 KQHSPWHCKOKKDB-VWLOTQADSA-N 489.568 4.829 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O 8915985 AUQYHNDLQUJTSF-GYCJOSAFSA-N 497.975 4.988 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 9019741 OEUZWZNYZHIPQL-FQEVSTJZSA-N 490.325 4.812 30 50 JJEA CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191742 FBBLAVIGWBNLDR-GTJPDFRWSA-N 483.487 4.547 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)cc1 2757693 MOLQEUSHGNLMQX-CLOONOSVSA-N 481.976 4.987 30 50 JJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1F 13770152 MVCDJBFNXXJNBX-HSZRJFAPSA-N 480.536 4.891 30 50 JJEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492673 ZJCXWOWYLYXMPD-PXNXXFRISA-N 465.638 4.784 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1 1436520 CEGPKONLENPMJW-GOSISDBHSA-N 473.392 4.855 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2784319 ZJUMKUQALKMGDH-NRFANRHFSA-N 489.634 4.613 30 50 JJEA CC(C)OC(=O)C1=C(C(=O)c2ccc(Cl)cc2)N2N=Cc3ccccc3[C@H]2[C@H]1C(=O)OC(C)C 100690853 ZLGODZPLEBLHQJ-UNMCSNQZSA-N 480.948 4.701 30 50 JJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 1082689 UACQMODEFJGMID-QHCPKHFHSA-N 482.533 4.803 30 50 JJEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 2501864 YIIICWILLGSJLD-IBGZPJMESA-N 467.934 4.848 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 9380581 PMAZLTRYJRHSIW-SFHVURJKSA-N 464.743 4.717 30 50 JJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 13800816 KQRUSFVGTYKVKN-LJQANCHMSA-N 477.786 4.633 30 50 JJEA C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccc(I)cc2c1=O 1067538 MFLHZIUOOMBDAZ-UHFFFAOYSA-N 496.757 4.816 30 50 JJEA C=CCOc1c(Cl)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC 2773585 WRSXXBZQPPZZLL-OAQYLSRUSA-N 472.994 4.797 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1O 253623744 JKVINSMYQNRSMS-CMBCABCVSA-N 481.460 4.712 30 50 JJEA biogenic N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(I)cn1 1425981 GVGLOHVQEZBVJL-UHFFFAOYSA-N 457.296 4.961 30 50 JJEA COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(Br)c1O 9067883 ANLOIGVTACEISF-IFRROFPPSA-N 474.167 4.900 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1C 9994084 HBDNPNIBNHBXMY-DEOSSOPVSA-N 458.489 4.872 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1 19938540 VXSLNFATZPZVMH-JOCHJYFZSA-N 456.608 4.847 30 50 JJEA Cc1cc(Nc2ncnc3ccc(/N=C4/NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1 68250462 SDEAXTCZPQIFQM-UHFFFAOYSA-N 480.532 4.903 30 50 JJEA investigational CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 666792 ZKLCXQIXWRJBCH-RXFWQSSRSA-N 459.542 4.976 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 2758117 OCWMODJBAPYMBD-KDYSTLNUSA-N 489.568 4.935 30 50 JJEA COc1ccc(OCC#CCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2838942 TVUSEZAVSFZDQR-UHFFFAOYSA-N 475.342 4.917 30 50 JJEA COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)N3CCCC3)n2)cc1OC 6426403 FPORNBMXSMVVSK-UHFFFAOYSA-N 465.497 4.761 30 50 JJEA Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]5CCC(=O)[C@@]5(C)CC(=O)[C@H]43)C2)cc1 257348712 IBHFZMCPHMBFDW-RMNYMURQSA-N 458.620 4.860 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(I)ccc1F 623314 GUFXUFNQJPOTAG-GOSISDBHSA-N 483.321 4.597 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)cc1 1120808 GPSYXOAQYPTXIZ-HXUWFJFHSA-N 468.303 4.829 30 50 JJEA Cc1cc(C)nc(/N=C(\NC(=S)Nc2cccc(Cl)c2C)NC2CC(C)(C)NC(C)(C)C2)n1 2862295 FSSMWRGOZCPWBD-UHFFFAOYSA-N 488.105 4.928 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 9437225 ZJXWJHLHGRIQFQ-QHCPKHFHSA-N 461.901 4.890 30 50 JJEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1OC 13568677 XEQPVGYXTFOUIC-YLJYHZDGSA-N 465.546 4.504 30 50 JJEA Cc1cccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(N3CCC(C)CC3)n2)c1C 16675716 MFBJVSLLCJTQCP-MFKUBSTISA-N 460.542 4.823 30 50 JJEA O=[N+]([O-])c1ccc(C=Nc2ccccc2Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c1 252680294 YRGGYGSVGFQOTG-UHFFFAOYSA-N 468.338 4.519 30 50 JJEA COc1ccc(CNC(=O)c2cnn(-c3cccc(F)c3)c2C(F)(F)F)c(C(F)(F)F)c1 1775997925 VIXJZJYBBNWQJS-UHFFFAOYSA-N 461.337 4.988 30 50 JJEA COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O 1112217 GEVPQDSWAGTBBD-NRFANRHFSA-N 479.330 4.811 30 50 JJEA C=CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 12343741 BPDKJNLSYZDCFQ-MUUNZHRXSA-N 482.923 4.879 30 50 JJEA Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 20193012 BMPYWEVEBMJBQY-FQEVSTJZSA-N 482.005 4.912 30 50 JJEA N=C1O[C@@H](c2ccccc2Cl)C(=N\Nc2ccc(C(=O)O)cc2)/C1=N/Nc1ccc(C(=O)O)cc1 25585434 VGTFRDZGDXZYNK-ANXBUFNQSA-N 491.891 4.721 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2)cc1C 1167616 QZXKQOAXOMOSRW-HXUWFJFHSA-N 492.553 4.728 30 50 JJEA Cc1cc(C)c(C#N)c(SCC(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)n1 1425192 GIJKGCOHSJOQRE-UHFFFAOYSA-N 478.952 4.979 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)nc1C 6195083 MKPCEYOKBOWOIL-GOSISDBHSA-N 466.490 4.550 30 50 JJEA CC(=O)NC[C@@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1857524658 ALRNNHYLXQPKKR-GOAAJLLJSA-N 469.666 4.927 30 50 JJEA CC(C)(C)c1ccc(C(=O)N=C2SC3=C(CCCC3)C2=C(O)N[C@@H]2CCS(=O)(=O)C2)cc1 2082931254 JAHSKHOHSMZPAM-QGZVFWFLSA-N 474.648 4.644 30 50 JJEA O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccc(F)cc2)S1 710486 OSCLIWCDRQTTCA-FPCFPJRVSA-N 477.517 4.715 30 50 JJEA CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc3c(c1)OCO3)C2 4067194 GPQSGGHMXPFCSR-HFJWLAOPSA-N 475.541 4.739 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)nc1C 9301872 GSRVSSOCIHCPRH-QGZVFWFLSA-N 468.556 4.781 30 50 JJEA 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(C(F)(F)F)cc1 35898374 GZDYJSCEGYKXBI-YNXJIDDESA-N 479.495 4.660 30 50 JJEA Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 95671262 HDIPCCMMPQAPRF-UHFFFAOYSA-N 454.257 4.804 30 50 JJEA CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1cccc(F)c1 8867181 ZCLZRZBRDSNBPA-UCXBAENPSA-N 457.861 4.584 30 50 JJEA COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1COc1cccc2cccnc12 32573589 QPJAVYDJGUFPAI-DICXZTSXSA-N 481.961 4.788 30 50 JJEA CC1=CC(=O)/C(=C(/C)N/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O1 118916381 DMNRTWGZPCGAPI-NZHPLVIJSA-N 452.595 4.559 30 50 JJEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)c2C#N)C1 248197719 RKQHLRZDMQAXBG-RKPUJPDHSA-N 470.639 4.600 30 50 JJEA CC(=O)N(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 9034244 CSZDOCUBDXMIHR-UHFFFAOYSA-N 453.336 4.579 30 50 JJEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc(Cl)cc1 12342998 AHIWHNSKDBCSOY-HARKQDAYSA-N 469.781 4.987 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(N(C)C)cc1 239125129 JYTJWOBTQSDMAD-DQXHVOOISA-N 494.632 4.632 30 50 JJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20264816 KPTIKRUVQLUGLI-DEOSSOPVSA-N 484.568 4.543 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 22275992 QMCSZGBZMPGZLV-JOCHJYFZSA-N 456.970 4.577 30 50 JJEA CN1C(=O)/C(=C2/C(=O)Nc3ccc(I)cc32)S/C1=N/c1ccc(Cl)cc1 96533600 SIIXUTLVGPMSBN-VIVHSXHTSA-N 495.729 4.501 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 2924226 SVEPZXBGWWNPEV-BVZFJXPGSA-N 497.975 4.605 30 50 JJEA biogenic,in-vitro COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1OCC(=O)O 5225506 IFRZMSAQJISGIK-UHFFFAOYSA-N 454.519 4.559 30 50 JJEA biogenic C=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(OC)cc2nc1N1CCOCC1 14987091 YMRMHVJZJOTNOZ-UHFFFAOYSA-N 477.580 4.757 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 2868644 BVUQBVLLXBQCOE-HYBUGGRVSA-N 453.579 4.800 30 50 JJEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 6458941 REAFSZCYINIWCC-JOCHJYFZSA-N 487.936 4.581 30 50 JJEA COC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 705279 SAQQLUBQEYUDMW-UHFFFAOYSA-N 468.546 4.647 30 50 JJEA biogenic CC(C)(C)C(=O)NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 1111691 JBUFFUHUTDGXBH-UHFFFAOYSA-N 474.582 4.605 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 2776374 ZREDNNGYKQOHNP-FQEVSTJZSA-N 480.424 4.722 30 50 JJEA COc1ccc([C@@](O)(C#CC#C[C@@](O)(c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1 3122054 HVYXVJAJEZOHRC-ROJLCIKYSA-N 474.556 4.883 30 50 JJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 8413182 HZDKTEHIZIIHTJ-OAQYLSRUSA-N 452.352 4.759 30 50 JJEA COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 13387787 QMCUGJBMMLAQSV-NRFANRHFSA-N 457.910 4.572 30 50 JJEA Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccccc2)Nc2ccc(OCc3ccccc3)cc2)n1 18082262 IISUHXRFHJMYIF-UHFFFAOYSA-N 487.585 4.941 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC(C)=O)cc1 717752 HWHIWTNAZDQSDS-CCLHPLFOSA-N 489.568 4.934 30 50 JJEA C=CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S 2237402 SONWMUWLPRHQNO-ZCXUNETKSA-N 471.401 4.753 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC 2927554 NCIOZBGAZJHFET-JOCHJYFZSA-N 459.608 4.604 30 50 JJEA Cc1onc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1COc1ccc([N+](=O)[O-])cc1 13641327 XUAMYCKGCIQYFI-LBPRGKRZSA-N 452.492 4.781 30 50 JJEA C=CCN(C[C@@H](O)c1ccc(OCc2ccccc2)c(C(N)=O)c1)[C@H](C)CCc1ccccc1 16667693 KIYZPLLZLUGHTB-AJTFRIOCSA-N 458.602 4.907 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccc([N+](=O)[O-])c1 19771081 OBJLGBIWIQHYBL-QRQCRPRQSA-N 452.894 4.783 30 50 JJEA CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19850672 RMQRBNGMMYOARQ-QHCPKHFHSA-N 466.484 4.936 30 50 JJEA N#Cc1ccc(-c2cc(N3CCN(C(=O)c4cc(-c5ccccc5)n(-c5ccccc5)n4)CC3)n[nH]2)cc1 1875325629 QWENWHLRCFHIJY-UHFFFAOYSA-N 499.578 4.763 30 50 JJEA C=CCc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCc1ccc(Cl)cc1 9234631 GAZBYZFQQWDDPF-DHZHZOJOSA-N 483.908 4.501 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2ccccc2c1 20190719 FZFMJVMXSXMZIG-IGUJJWBZSA-N 493.625 4.749 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 651974 MZTJYRCGYQKHIR-VOIUYBSRSA-N 497.975 4.900 30 50 JJEA biogenic,in-vitro CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)nc1C 17163413 POBNMVSGJOVCOF-SFHVURJKSA-N 484.480 4.689 30 50 JJEA C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccoc1C 20296030 GDSVBNWWSGCVAN-ZDUSSCGKSA-N 453.593 4.821 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1 263585437 INGGWUPZFNEDJH-BGMKMGARSA-N 488.492 4.778 30 50 JJEA biogenic Cc1ccc(/C(=N/c2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)N2CCOCC2)cc1 1857800124 BZTDMAYRLCSZSK-GFMRDNFCSA-N 476.023 4.657 30 50 JJEA COc1cc(OC)c([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 716974 IOCYJGBMSWQBGX-QHCPKHFHSA-N 457.567 4.516 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O 8854620 BCQQJXXGBPCTBW-MZNJEOGPSA-N 467.949 4.979 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(C)C)cc1 34695157 RLEJERCRTRWKFV-FQQGMQMYSA-N 485.646 4.719 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)nc1C 8856430 LKTMJZAFDFRSLH-SFHVURJKSA-N 482.945 4.983 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9110881 NYVJZIKDSBHAEC-QFIPXVFZSA-N 472.453 4.554 30 50 JJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 13809840 LAAQLSOVQXBFRX-LJQANCHMSA-N 477.786 4.633 30 50 JJEA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 15006144 PYLXEVAWVWFVAL-HKBQPEDESA-N 498.715 4.806 30 50 JJEA N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 166496569 MEDXJJDKJNPOLM-PVFTVIPPSA-N 470.954 4.509 30 50 JJEA CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 239310496 IMNFLFPNACHJLM-VABKMULXSA-N 487.350 4.756 30 50 JJEA C=CCn1c(SCC(=O)NC2CCCCC2)nc2scc(-c3ccc(F)cc3)c2c1=O 1746478 LFVGRPKSFMJCSN-UHFFFAOYSA-N 457.596 4.991 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(I)c1 19313876 NYVBSPBIIQVZRP-JTSKRJEESA-N 499.348 4.826 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 24334123 HGVJRBWHIHRALK-AREMUKBSSA-N 491.632 4.546 30 50 JJEA C[C@@H](ON=C(N)c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 2325873523 KHIHWKKCBJZFIG-MRXNPFEDSA-N 457.452 4.949 30 50 JJEA C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 1113175 CSVYUGAUNFGWSQ-UHFFFAOYSA-N 490.416 4.740 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1 1155301 LVTSMYGDUCMPBF-LJQANCHMSA-N 496.516 4.559 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F 2383306 MLQBBUBDWCVROD-NRFANRHFSA-N 454.514 4.597 30 50 JJEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 2487026 VBVQNAJIEISOOG-XMMPIXPASA-N 478.570 4.654 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)nc1C 9046157 BNLFWPJGAUPAMH-LJQANCHMSA-N 496.516 4.559 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19867219 BFZOJDRTCXLUCG-JLHGSKIFSA-N 455.601 4.893 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2ccccc2c1 33834448 FZFMJVMXSXMZIG-OHOZJJFFSA-N 493.625 4.749 30 50 JJEA C=CCOc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2OCC=C)CC1 43190954 VLUZLVNSQRELLN-UHFFFAOYSA-N 475.372 4.721 30 50 JJEA CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl 97950712 UHQLHGAVQFLSDP-KRWDZBQOSA-N 482.861 4.933 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)O4)C2=O)cc1 217732671 METOJSSWHIKPBD-GWJWUGQSSA-N 488.492 4.778 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 648559 UDEPVTJPQHCHLK-VWLOTQADSA-N 465.521 4.944 30 50 JJEA CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(Br)c2)s1 1131024 VWUJBSZCXUQZHB-OAHLLOKOSA-N 474.336 4.800 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1 2757510 VHILJMRCFFHQIX-CLOONOSVSA-N 481.976 4.900 30 50 JJEA COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 18169966 RSCAVCCVMAPKDV-XMMPIXPASA-N 491.588 4.659 30 50 JJEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 20102739 SCXMSYNMWWNRED-RUZDIDTESA-N 464.606 4.732 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 20322504 CLBJMXQBANXGIU-HRRBBWQUSA-N 491.559 4.918 30 50 JJEA C=CCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccc(OC)cc1 673124 ZYQRSDJLFFEBQP-UHFFFAOYSA-N 460.559 4.936 30 50 JJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 1213077 MYSPDTLFGUXXSH-QFIPXVFZSA-N 452.894 4.960 30 50 JJEA O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc([N+](=O)[O-])cc1 8442952 KYRKNZDOBGATBO-YMVPSHTBSA-N 474.542 4.798 30 50 JJEA CC(C)(C)[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)/C2=C(/O)N[C@@H]1CCS(=O)(=O)C1 334158615 XNFXVFMAWKASQX-PMNPQQDASA-N 480.677 4.680 30 50 JJEA C=CCSc1nnc2c(n1)O[C@@H](C(=O)c1ccccc1OC)Nc1ccc(Br)cc1-2 3461564 SHZZFQBLTMXPAI-FQEVSTJZSA-N 485.363 4.601 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2Cl)NC1=O)Nc1ccccc1 16115499 GQTHYXOMWDKFLD-QYJQOTDOSA-N 492.988 4.869 30 50 JJEA COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 18116379 IMLGLTQYUUTQTP-XMMPIXPASA-N 461.562 4.650 30 50 JJEA O=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 59222216 OIVQVBDAMYDDEM-OKKQSCSOSA-N 496.069 4.944 30 50 JJEA biogenic,in-vitro Cc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 1875254060 CZVSFLRHCDYORR-MUFRIFMGSA-N 473.492 4.546 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 1130210 GKBSVRBDWJBDMC-ZSEKCTLFSA-N 457.910 4.572 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1F)c1ccccc1 1219297 FEOYXEWISFIAOL-IBGZPJMESA-N 453.267 4.766 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)s1 4767124 WLIQMUJDCKXAOQ-OEVHLYDDSA-N 457.592 4.545 30 50 JJEA N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21 245255188 FZEQXOVUSCGIDA-ZOJNDGCKSA-N 471.919 4.725 30 50 JJEA CC(C)=C1[C@H]2CC[C@H]1[C@]13O[C@]21[C@H]1C[C@H]3C(S(=O)(=O)c2ccccc2)=C1S(=O)(=O)c1ccccc1 257357250 MVZKJVWGXMUWKQ-YMBOUUEOSA-N 494.634 4.680 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 1151716 WLLFJJGWTWKWDV-XMMPIXPASA-N 469.578 4.946 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 2757978 XBUZLYMJOYKIMK-FQRUVTKNSA-N 495.019 4.957 30 50 JJEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4788242 BJKCWLHCIBPGJA-DQXHVOOISA-N 495.616 4.964 30 50 JJEA CCOc1cc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 716991 HWWIQHBGJZJJPS-MYYSRTQBSA-N 469.578 4.956 30 50 JJEA COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1OC 1181401 RJTRDYPIJUYMHG-BXRYWYBQSA-N 471.888 4.540 30 50 JJEA O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2779157 LTLMVCSVDYMWKY-UHFFFAOYSA-N 462.256 4.956 30 50 JJEA O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 725444949 JKHRTOXQUGTEGT-AMAFCZHPSA-N 493.471 4.769 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9235391 WJVULUHYLQJFPA-JOCHJYFZSA-N 459.458 4.562 30 50 JJEA CC(C)(C)C(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 13482490 OTRUBPKKJPADQT-CYBMUJFWSA-N 467.875 4.644 30 50 JJEA aggregator COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc(Br)c1OC(C)C 20549890 YVJZDDFBZBVIDT-YDZHTSKRSA-N 477.380 4.711 30 50 JJEA COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253499923 RQSJGCMQZQAWHV-FYZBAGOJSA-N 498.664 4.691 30 50 JJEA biogenic CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2ccc(C)o2)cc1OC 9434986 GKXUEDJSVQLJSD-GKVSMKOHSA-N 451.519 4.530 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 16734123 YBAZQZQVMDDLCO-HSZRJFAPSA-N 487.980 4.998 30 50 JJEA C=CCC[C@H](C(=O)N(CCNC(=O)[C@@H](CC=C)NC(=O)OC(C)(C)C)CC1CC1)c1ccccc1 1875295506 ZWRMWRZUUUDZCM-BJKOFHAPSA-N 483.653 4.561 30 50 JJEA C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2ccc(I)cc2c1=O 2336942 FPBKDXHFNSVCFF-UHFFFAOYSA-N 476.339 4.552 30 50 JJEA O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1 6474000 OMHYGUHQMYVFJD-MMTVBGGISA-N 467.525 4.847 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc2ccccc12 16286263 AGUQRRUDQWQFKF-GKVSMKOHSA-N 457.526 4.778 30 50 JJEA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 624284 OXEGVJOYHISILS-UHFFFAOYSA-N 476.939 4.874 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2cccnc2)cc1 1133329 SASOUOOLVZRWAZ-JIPXPUAJSA-N 480.568 4.794 30 50 JJEA Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S 2427994 NHHWBGMMLLELDK-FBCYGCLPSA-N 472.137 4.860 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(C)cc2)nc1C 16730494 QGYGXPMVFGMYIY-IBGZPJMESA-N 480.517 4.777 30 50 JJEA COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1 2542470 YLCADTNIUAPQBT-WGICJODHSA-N 461.543 4.643 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)nc1C 9007678 TWZBBKHDIWXHCN-GOSISDBHSA-N 498.944 4.683 30 50 JJEA C/C(=N\Nc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)c1cccc(N2CCOC2=O)c1 1875255213 VEPGIZTZBODGFT-VUTHCHCSSA-N 467.529 4.795 30 50 JJEA COc1ccc(OC)c([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1 13142604 ZSMUQPJWPNLFOE-QHCPKHFHSA-N 475.570 4.920 30 50 JJEA C=CCn1c(CN(C)Cc2cc3c(cc2Cl)OCO3)nnc1SCc1cccc(F)c1 55154058 JGMGZJIYOLASGR-UHFFFAOYSA-N 460.962 4.910 30 50 JJEA COc1cc2c(cc1OC)C1=CC(C(F)(F)F)=CC(=C3C=C([N+](=O)[O-])C=CC3=O)N1C(C)(C)C2 1857525463 KSVHQBIKCUNEEK-UHFFFAOYSA-N 474.435 4.737 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1 2776467 ZKMROPGILFYCIK-HHHXNRCGSA-N 491.584 4.822 30 50 JJEA C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 2865819 DICLUFZAEBVLSU-UHFFFAOYSA-N 485.379 4.888 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O 8854618 BCQQJXXGBPCTBW-OSPHWJPCSA-N 467.949 4.979 30 50 JJEA COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 13319787 AHQZBCSDOIIDNC-HSZRJFAPSA-N 461.562 4.650 30 50 JJEA CCOCCOCCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 13466677 AKJJWOKXRZZDHV-ZQHSETAFSA-N 493.524 4.591 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 22275861 OOZBDJCGIDFYGF-JOCHJYFZSA-N 456.970 4.577 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)cc1 218093231 GKLLNJBWYYSEND-AOOMUMSASA-N 465.461 4.594 30 50 JJEA biogenic 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(C(F)(F)F)cc1 229938238 GZDYJSCEGYKXBI-GEDLKBKPSA-N 479.495 4.660 30 50 JJEA C=CCn1c(SCCC(=O)NCCc2ccccc2)nc2scc(-c3ccco3)c2c1=O 2829002 HEYZNBXTGVEBIB-UHFFFAOYSA-N 465.600 4.745 30 50 JJEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 252327494 GKSNIWQIRJUHDG-DQCSXVQWSA-N 485.765 4.823 30 50 JJEA CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253533666 PGVFNGOKIOIAPY-RXEKADTJSA-N 484.637 4.603 30 50 JJEA biogenic COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 844140 ZSEWZSVAHQISNH-SANMLTNESA-N 489.568 4.968 30 50 JJEA C=CCN1C(=O)/C(=C2/C(=O)N(CCCCC)c3ccc(Br)cc32)SC1=S 16731942 NSLBZCHHAOUPEJ-NXVVXOECSA-N 451.411 4.743 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 19637669 SEEPWMFWZIKLBQ-NYHFZMIOSA-N 453.922 4.589 30 50 JJEA CC1(C)C[C@H](NC(=O)Nc2cccc(C(=O)Nc3cccc(C#N)c3)c2)CN1Cc1ccccc1 2325850237 QTUWCQXEQMGYLX-VWLOTQADSA-N 467.573 4.985 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 8695052 AMTXBOGXRHSCFJ-JOCHJYFZSA-N 489.399 4.602 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccc(Cl)c2)nc1C 8771328 HONZMIHFEQAYFO-GOSISDBHSA-N 498.944 4.683 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(F)cc2)nc1C 16805425 AVWBTBOPFAQUPW-SFHVURJKSA-N 484.480 4.608 30 50 JJEA C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@H](C)Oc1ccccc1C 19895256 GGWMXWOMWQDAKU-KRWDZBQOSA-N 456.999 4.974 30 50 JJEA CCCCCOc1ccc(-c2n[nH]c(=O)cc2N/N=C/c2cc(Cl)c(O)c(OC)c2)cc1 43191060 HTUKDXDNMLPYMA-AFUMVMLFSA-N 456.930 4.820 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 9244165 MNTITGQETRPERB-LJQANCHMSA-N 480.274 4.535 30 50 JJEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)cc1Br 9559970 IQWHAOZDRQWJSY-DGCLKSJQSA-N 462.365 4.532 30 50 JJEA CCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(C)/C=C/c3ccc(N(C)C)cc3)C2=O)cc1 16675866 GFZATAMMPFFEPW-IXOSUONRSA-N 493.633 4.520 30 50 JJEA Cc1ccc(C(=O)NCCN(Cc2cccc(Cl)c2)C(=O)c2cc3c([nH]2)CCCC3)cc1C#N 1875343878 XLVGHBCABJWWIS-UHFFFAOYSA-N 474.992 4.799 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CC(C)(C)CC2=O)N1 19227887 ZLXPUIUWBLVWNR-HXUWFJFHSA-N 476.367 4.733 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 100747825 YZOLOBOFIHOMDO-OAQYLSRUSA-N 489.410 4.534 30 50 JJEA COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5oc(C)nc5C#N)CC4)ncnc32)cc1 2050025046 PVPCFHADETVZTC-UHFFFAOYSA-N 491.555 4.591 30 50 JJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)c(O)c(OC)c2)C1=O 6173518 PQJVTRMXVDOEFL-WJDWOHSUSA-N 476.348 4.707 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O 8916277 AUQYHNDLQUJTSF-FYSMJZIKSA-N 497.975 4.988 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc1 217845309 AWXYTONUXGDEES-OLRBPVQESA-N 456.450 4.524 30 50 JJEA biogenic COc1ccc(C(=O)CSc2nsc(SCC(=O)c3ccc(OC)cc3)c2C#N)cc1 2190309 YHVAAJMMKCGSBX-UHFFFAOYSA-N 470.597 4.982 30 50 JJEA C=CCSc1nnc2c(n1)O[C@H](C(=O)c1ccccc1OC)Nc1ccc(Br)cc1-2 3461568 SHZZFQBLTMXPAI-HXUWFJFHSA-N 485.363 4.601 30 50 JJEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1 9177977 MQLQMCTXDAYLDF-SANMLTNESA-N 488.559 4.853 30 50 JJEA Cc1ccc(S(=O)(=O)/N=C(/Nc2ccccc2I)c2ccccc2)cc1 12378367 PADRIXPJOFTJRU-UHFFFAOYSA-N 476.339 4.847 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 861449 YHUZSEZJRZPRTL-CMJOXMDJSA-N 483.948 4.597 30 50 JJEA COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccc(C(=O)O)cc4)C3=O)n2)cc1 16675544 ZSHBRXYDJXTLKI-BYNJWEBRSA-N 497.536 4.736 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc4c(c3)OCO4)C2)[C@@H]1c1ccc(Br)cc1 19848687 GJFDKSYOZIHNKR-WAIKUNEKSA-N 496.357 4.712 30 50 JJEA C=CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 20193046 XXPNQIIFLIZSPB-XMMPIXPASA-N 460.530 4.528 30 50 JJEA C=CCOc1ccccc1CN1CCC([C@H](Cc2cccc(OC)c2)N(C)C(=O)C2CC2)CC1 11812925 UHFGUZNADNFMKP-MHZLTWQESA-N 462.634 4.952 30 50 JJEA O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)c1 13193291 YYGXIAMDNODGAK-HXUWFJFHSA-N 478.298 4.930 30 50 JJEA C=CCN1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nc3ccc(Br)cc23)CC1 13321621 WPYGXWQTXSHZPA-UHFFFAOYSA-N 466.379 4.617 30 50 JJEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3ccc4ccccc4c3)CC2)C1=O 14879801 YQRWUHGGNMNVAC-WJOKGBTCSA-N 493.607 4.639 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 95532318 PZCROHBLMVQSNO-OAQYLSRUSA-N 486.355 4.867 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 9437222 ZJXWJHLHGRIQFQ-HSZRJFAPSA-N 461.901 4.890 30 50 JJEA C#CCN(Cc1ccco1)C(=O)c1cc(NC(C)=O)cc2nc(-c3cccc(OC)c3)n(CC)c12 14994699 JJALFXGTGZUOPN-UHFFFAOYSA-N 470.529 4.559 30 50 JJEA COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 16212869 MSWHFAIYCRZDKD-HSZRJFAPSA-N 486.634 4.712 30 50 JJEA C=CCOc1ccc(/C=C2\C(=N)N3N=C(SCCOc4ccccc4)SC3=NC2=O)cc1OC 16248071 LZNFGTSGYSPDSP-NLPPSYTOSA-N 494.598 4.649 30 50 JJEA N#Cc1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)sc2c1CCCC2 101688480 XZNBMIFJAYRVKG-RJGXRXQPSA-N 455.539 4.550 30 50 JJEA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 226873245 CZXINPNTHRBICH-OYUWMTPXSA-N 497.551 4.797 30 50 JJEA Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O 252327489 FIMSURPGNXQAAE-XNIFAAPXSA-N 463.603 4.615 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC 707904 RWZWCAXNYJWJAX-HJPURHCSSA-N 467.949 4.892 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1 9379939 FWRDIDSYQFGLTK-SANMLTNESA-N 487.552 4.894 30 50 JJEA C=CCN(CC=C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 11785495 MENQPVIYCFIBAM-UHFFFAOYSA-N 477.992 4.553 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 13551092 OITYAWKXVFSOJN-HSZRJFAPSA-N 482.533 4.553 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccc(Br)cc1 16345999 VISBSXDBPBKNCI-UHFFFAOYSA-N 488.367 4.841 30 50 JJEA CCOc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 16361180 HZQCARLJIULPRI-XTZPKPCCSA-N 481.589 4.574 30 50 JJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 8413510 UINOOXZLTWGXGH-NRFANRHFSA-N 452.352 4.759 30 50 JJEA Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 9245659 GQPYQSMKLQLESL-QHCPKHFHSA-N 499.548 4.862 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(F)cc2)nc1C 16729398 DPOKEHDVLIZMEL-LJQANCHMSA-N 498.507 4.998 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(Cl)c1 239173964 OZYPKJLMFYRROA-VQUVXCFPSA-N 471.981 4.829 30 50 JJEA N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Cl 247749594 RLFINOSLJHMMPB-ZOJNDGCKSA-N 453.929 4.586 30 50 JJEA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3OC)C5=O)c(=O)c2c1 263586458 URAKKXRMEOPHRP-HJJPONFSSA-N 496.471 4.867 30 50 JJEA biogenic COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 9861111 AHQZBCSDOIIDNC-QHCPKHFHSA-N 461.562 4.650 30 50 JJEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)NC2=O)cc1 16115437 NCEFJNJIFFCADO-HMHIXTCJSA-N 466.950 4.859 30 50 JJEA CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 253533662 PGVFNGOKIOIAPY-DMQUURCWSA-N 484.637 4.603 30 50 JJEA biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 9358248 VRJZRFUWYCURNN-HSZRJFAPSA-N 451.563 4.916 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1OC 13550617 NICKBFZTUGTFAC-RUZDIDTESA-N 488.540 4.584 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)c(OC)c1OC 253413482 UWQJBFCXDVTFRL-PKIWBCANSA-N 458.466 4.770 30 50 JJEA biogenic CCOC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)(C(=O)OCC)C(F)(F)F 2191891 KXSJPHPYRJZJFJ-FKIZINRSSA-N 475.533 4.750 30 50 JJEA O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1)c1ccccc1 2543792 YMGTYPGFJYLNCJ-OEAKJJBVSA-N 454.349 4.989 30 50 JJEA C=CCOc1ccc(Br)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)OCC 2842016 BMWZDMHHUXDTMX-HXUWFJFHSA-N 473.392 4.507 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F)c1ccc(Br)cc1 9008046 DPUCANLPKQKYLF-INIZCTEOSA-N 459.296 4.828 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 100553981 KFKLRBZMOXBICU-DFBJGRDBSA-N 476.529 4.918 30 50 JJEA N#Cc1cc(C(=O)N2C[C@@H]3[C@@H]4CC[C@@H](CN4C(=O)CCc4ccc(Cl)cc4)[C@H]3C2)ccc1Cl 1875347737 WXBKLWNCQIZGLD-ASLXYRGWSA-N 482.411 4.807 30 50 JJEA COc1ccccc1N1C(=O)C[C@@H](S/C(=N/c2ccccc2)NCCc2ccccc2)C1=O 16677667 OFTDYPONDBLSCR-HSZRJFAPSA-N 459.571 4.580 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1C 19885386 CEVWDYIVLHKQFV-DEOSSOPVSA-N 450.579 4.622 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccnc1 20102702 PSSHLODEBWZUPD-MHZLTWQESA-N 499.611 4.889 30 50 JJEA O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO 98023187 VLIUIBXPEDFJRF-UHFFFAOYSA-N 467.957 4.786 30 50 JJEA in-man COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)c(O)nc2c1 253623693 HGUAHTAEYQRQAP-BYINCCNUSA-N 455.422 4.599 30 50 JJEA biogenic COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC 1052694 GZEFUKWGRZALEC-NRFANRHFSA-N 490.468 4.538 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccncc2)cc1 1202146 TZXKIMBFKRHZNY-FNZWTVRRSA-N 458.558 4.938 30 50 JJEA CCSc1nnc(N2C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)s1 3629306 DVQQSNVYQSTRMZ-CQSZACIVSA-N 458.565 4.722 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)NC1=O)Nc1ccccc1 16115210 JQCZRCJLRAFTQX-NZYROCMPSA-N 497.374 4.659 30 50 JJEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 25763169 AQIXDMWMMSVQLH-HXUWFJFHSA-N 456.315 4.590 30 50 JJEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)c1OCc1ccc(Cl)cc1 101021434 LJLBDQCPPXQDBA-JHDIPIASSA-N 471.340 4.722 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 2757521 AGXGFYUHDQTNHK-FNZWTVRRSA-N 479.548 4.776 30 50 JJEA C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC 2997401 VPZQLBUVVPGQHF-UHFFFAOYSA-N 471.347 4.988 30 50 JJEA CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 3017757 KKBBGRIOSVHJLX-NRFANRHFSA-N 485.289 4.930 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(C)cc1 4786670 WWJIIHREWRSDRZ-OZWPHOJSSA-N 465.590 4.874 30 50 JJEA C=CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@H](c1cccnc1)C2 12243641 WPDGSUJUWOFOCU-NRFANRHFSA-N 471.504 4.865 30 50 JJEA C#CCn1c(=O)c(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc2ccc(Cl)cc21 14956027 MJJOQNLTGOYKDA-UHFFFAOYSA-N 474.910 4.791 30 50 JJEA CCc1c(C(=O)Nc2cccc(/C(C)=N/NS(=O)(=O)c3ccc(F)cc3)c2)csc1C 20191693 FTEKDBNYEOZKIU-AFUMVMLFSA-N 459.568 4.713 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C(F)(F)F)cc1 20406817 XFSTXMVKJPURGL-LPLGYCIKSA-N 491.506 4.804 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 37223932 NDZHXORLOUSARU-AGILITTLSA-N 477.532 4.540 30 50 JJEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3F)nc(=O)c1[C@@H]2c1cccnc1 1122277 MFVWHISGXLAMED-LJQANCHMSA-N 462.550 4.797 30 50 JJEA C=CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccn1)C2 12453220 MLSHRELUAHBWPS-OAQYLSRUSA-N 471.504 4.865 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 24081310 PZHHYTPUMCPDCZ-AREMUKBSSA-N 493.648 4.770 30 50 JJEA CN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)SC1=Nc1ccc(N2CCOCC2)cc1 252594117 BPRQSMHENKSILB-VYYDMKJGSA-N 470.554 4.889 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)nc1C 1155152 NDVCPBZDBHZYHE-LJQANCHMSA-N 496.516 4.559 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C 20385603 KDLZEBWBENHNAW-LZGLPUDESA-N 481.589 4.573 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OC)c(O)c2)cc1 100568561 PMWJQNQUNQYGED-RUZDIDTESA-N 477.557 4.757 30 50 JJEA COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc([N+](=O)[O-])c(C)c1 2792658 BVVKIHQBRXIHAV-AUEPDCJTSA-N 463.466 4.624 30 50 JJEA C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 6489631 ZFEPEGFVCNAHKF-RGEXLXHISA-N 499.972 4.775 30 50 JJEA C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1Cl 9295961 BGMSXWGWYKHPJJ-ZHZULCJRSA-N 481.957 4.522 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@@H]3c2cccnc2)cc1 25783105 GATIQHGWEISXEY-IDISGSTGSA-N 480.568 4.794 30 50 JJEA N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(CC(=O)Nc2cc3ccccc3s2)CC1 1857800215 GTFSGSOMPHQGHH-UHFFFAOYSA-N 477.977 4.842 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1F)c1ccccc1 1219298 FEOYXEWISFIAOL-LJQANCHMSA-N 453.267 4.766 30 50 JJEA CCOc1cc(Br)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 8437411 GWUCDUPBJVHNBB-OAQYLSRUSA-N 498.373 4.988 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1C 9019950 VPMSNTOWAIOQIU-RUZDIDTESA-N 497.588 4.893 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)nc1C 9123722 QYLSQMDUUFPBHR-INIZCTEOSA-N 472.906 4.658 30 50 JJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC 9472408 UTHGVGKNBCKVNS-QHCPKHFHSA-N 465.477 4.913 30 50 JJEA FC(F)(F)C(Oc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCCCC2)n1)C(F)(F)F 59645974 ORCYHIOAJIVZNS-UHFFFAOYSA-N 496.252 4.606 30 50 JJEA biogenic Oc1ccc2c(c1O)/C(=N/Nc1ccccc1)c1c(O)ccc(O)c1/C2=N/Nc1ccccc1 102266418 YTNRZBMNFPOYIZ-STJQTKKMSA-N 452.470 4.551 30 50 JJEA C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)c1ccc(OC)cc1 1066427 IOMQGYKFSVGZHV-UHFFFAOYSA-N 490.507 4.648 30 50 JJEA CCS(=O)(=O)CCSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccccc2)c1C#N 1141865 FKSCZHXLDIJNSQ-UHFFFAOYSA-N 465.600 4.708 30 50 JJEA N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2cccnc2)c2nc3ccccc3nc12 1776006686 YXBGGPPUQHBIRR-UHFFFAOYSA-N 452.905 5.000 30 50 JJEA COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 20562219 GAXMHUONIAMNEC-AOMKIAJQSA-N 459.970 4.675 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc1OC 20595673 DFORPRCCNHAGDR-QHCPKHFHSA-N 459.608 4.748 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccc(OC)c1OC)C3=O 217942199 XINIGAYXDCALLK-FPJJECCMSA-N 458.466 4.770 30 50 JJEA biogenic Cn1nc(C(=O)Nc2c(F)c(F)c(Br)c(F)c2F)c(Cl)c1C(F)(F)F 2778106 UGXDAODSDNUKBZ-UHFFFAOYSA-N 454.527 4.664 30 50 JJEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O 2986263 GNSYHJROJIWIFV-XDHOZWIPSA-N 471.918 4.685 30 50 JJEA CCCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 14943510 YOEYAEOKPLRTHV-XFEAKLGESA-N 450.535 4.715 30 50 JJEA COc1ccc(CN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 16677558 LLOZQNLJJFFGHV-QFIPXVFZSA-N 463.534 4.677 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 20064427 CGXTUYPLOJOLAW-VWLOTQADSA-N 464.606 4.950 30 50 JJEA 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(Cl)c(Cl)c1 229940375 ZZTRMSHAVDWZQF-HFVRXERVSA-N 480.388 4.948 30 50 JJEA CC(=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@]12C 253505665 YLMHXCVWMFRELH-AWZWGWRASA-N 474.598 4.939 30 50 JJEA biogenic C=CCn1cc(-c2nc(-c3ccccc3OCCOC)nn2[C@@H]2CCCN(Cc3ccccc3)C2)cn1 1875348386 PABDGFQMHZESFQ-RUZDIDTESA-N 498.631 4.857 30 50 JJEA C#CCOc1c(/C=C2\SC(Nc3ccc(C)cc3)=NC2=O)cc(Br)cc1OC 2971732 QQGFLDPULUIXRJ-WQRHYEAKSA-N 457.349 4.861 30 50 JJEA C#CCNS(=O)(=O)c1ccc(C(=O)N(CC2(c3ccc(Cl)c(Cl)c3)CCC2)C2CC2)cc1 1875391629 LLDDSJAHFKEXLB-UHFFFAOYSA-N 491.440 4.631 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 651773 UAZDNJMTGTUBQX-MWTRTKDXSA-N 453.922 4.589 30 50 JJEA biogenic,in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(Br)c1 1130280 JDGFAKQDDYEPBZ-NYHFZMIOSA-N 486.362 4.975 30 50 JJEA C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccn1 2522403 KJCRUYLRODDIPR-UHFFFAOYSA-N 453.877 4.929 30 50 JJEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl 2585002 QDFSMRKULHCLOH-ZMOGYAJESA-N 479.341 4.534 30 50 JJEA CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(OC)cc1 8846374 LZNPYQVEKMGYBN-VUDXFGETSA-N 483.924 4.843 30 50 JJEA C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 12462237 WKECKRBWWXBNGI-UDWIEESQSA-N 484.961 4.652 30 50 JJEA C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N\N=C\c1ccc(N(C)C)cc1 15659952 NLAQGABMAHIAPH-XQWXFONGSA-N 471.424 4.578 30 50 JJEA C=CCOc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1cccc(C)c1 16349590 ZZBUJZVNMAYEJG-HXUWFJFHSA-N 456.340 4.589 30 50 JJEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)ccc1OCc1nccn1C 253399536 DAIHHRWREHLYCJ-AYBNGVQBSA-N 498.491 4.658 30 50 JJEA biogenic C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(NC(C)=O)cc3)nc21 2751009 FGWKVPVVMQEYOK-HXUWFJFHSA-N 460.563 4.633 30 50 JJEA CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 18254429 KQKQWAMHRGXWTD-HSZRJFAPSA-N 463.603 4.984 30 50 JJEA O=C(Nc1cccc([N+](=O)[O-])c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575973 LJHWEPFGLFKBEE-QMMMGPOBSA-N 450.160 4.568 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1 1203316 ITXVFIMQXIDQMQ-HOFKKMOUSA-N 473.569 4.956 30 50 JJEA C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 8680997 KQXSKWYDHVZNNE-HSZRJFAPSA-N 496.633 4.780 30 50 JJEA CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C1=O)OCO2 252595371 CAMATYYYZAVKDI-KOZUPLQOSA-N 452.532 4.597 30 50 JJEA COc1cccc(CN2CCC(/N=C(/O)OCC3c4ccccc4-c4ccccc43)(C(=O)O)CC2)c1 328579168 XNCPWWCXBJNODJ-UHFFFAOYSA-N 486.568 4.858 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 35898271 PXCPIHNNBYKNEU-JPJOULJCSA-N 466.361 4.560 30 50 JJEA Cc1ccc(S(=O)(=O)OC[C@@]2(C)CC=CC[C@@]2(C)COS(=O)(=O)c2ccc(C)cc2)cc1 101138105 BCBQZBHPVHFXSQ-PSWAGMNNSA-N 478.632 4.777 30 50 JJEA CCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(OC)cc1 4347447 FKAYAPXUZHNITM-CVKSISIWSA-N 467.522 4.773 30 50 JJEA Cc1cccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(N3CCC(C)CC3)n2)c1C 8809767 KMYAUEDHHUSNMV-VULFUBBASA-N 459.554 4.643 30 50 JJEA CCN(CC)c1ccc(/C=N/Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)c(O)c1 15686605 NPYAOIFGQDGXEL-DHRITJCHSA-N 464.547 4.923 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 1201495 FGHMVIQHOAFHHR-WNSKOXEYSA-N 451.906 4.603 30 50 JJEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)c1 2210577 RFNHQMIWYNPMGM-UFWORHAWSA-N 484.173 4.729 30 50 JJEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 2529637 QTNBIUUUBSVMHA-ZMOGYAJESA-N 479.341 4.534 30 50 JJEA C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)SC1=S 2960421 RURAODLYIBACAF-ATVHPVEESA-N 496.429 4.604 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)cc1O 253412815 SDBKUPALWXFUDR-HRGKPLJHSA-N 467.477 4.950 30 50 JJEA biogenic COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C1=O)cn2C 263584943 CHVAKBRBTGAHCH-RLNKTFTISA-N 467.477 4.950 30 50 JJEA biogenic N#CCCCOc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 488434758 MQOUFDIVYLVGDA-AREMUKBSSA-N 484.531 4.969 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c(OC)c1 709361 DRSMMPOUEPGFER-NRFANRHFSA-N 450.878 4.535 30 50 JJEA COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 2739244 MKPQCVPMNSVBIL-VWLOTQADSA-N 461.558 4.921 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 8899886 LTQGIKPUIXDDMI-QHCPKHFHSA-N 470.997 4.967 30 50 JJEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1OC 13568580 RRSZKWGAXYZQKT-XLIONFOSSA-N 465.546 4.504 30 50 JJEA COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 16212866 MSWHFAIYCRZDKD-QHCPKHFHSA-N 486.634 4.712 30 50 JJEA O=C(O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 22064040 COYCBLDMXPKVRY-XAYXJRQQSA-N 467.510 4.727 30 50 JJEA C=CC(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 95681747 LEAPLXCRUNAADY-YFKPBYRVSA-N 498.182 4.841 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1OC 860884 GAVDKFDIUIHTKW-NRFANRHFSA-N 450.878 4.535 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC 2776422 OPTXYFSINLXJTO-QFIPXVFZSA-N 459.608 4.604 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1C 9068038 ZDZJWYHADFNNBB-XMMPIXPASA-N 498.645 4.536 30 50 JJEA C=C(C)[C@@H]1CC=C(CN2CCC([C@@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)CC1 11882282 CEWILWCLPLIZHQ-LYZGTLIUSA-N 481.637 4.529 30 50 JJEA C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 217981735 XWRFXMWLTYXCAK-QFIPXVFZSA-N 475.541 4.510 30 50 JJEA biogenic CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 888089261 RCYUNIOUJXNLAZ-LHYXRESWSA-N 457.655 4.789 30 50 JJEA O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccc(Br)cc1 2578280 IKSQUYCUKOGDTI-OEAKJJBVSA-N 454.349 4.989 30 50 JJEA C[C@@](O)(CSc1ccc(Br)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 35259876 RRNQDRQFXHILLO-QGZVFWFLSA-N 459.287 4.821 30 50 JJEA C=C(C)COc1c(I)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC 2844939 CWGMPTVIXBKZMQ-LICLKQGHSA-N 475.282 4.599 30 50 JJEA C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1cccs1)C(C)C 2859455 XYTSVBQHNVHGLX-SFHVURJKSA-N 457.581 4.853 30 50 JJEA C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1ccc(Cl)cc1C 2866996 YOKUVERMWQIFLF-UHFFFAOYSA-N 484.025 4.900 30 50 JJEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1OC 22135310 LMSJUHCRDWMIJI-JOCHJYFZSA-N 462.502 4.772 30 50 JJEA N#Cc1cccc(NC(=O)c2cccc(NC(=O)[C@@H]3CCCn4cc(C(F)(F)F)nc43)c2)c1 1875317462 XZFLFAPDGWIZPP-GOSISDBHSA-N 453.424 4.542 30 50 JJEA C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(OC)c1)Nc1ccccc1-2 2978292 WVPIARZCEUXXGG-GOSISDBHSA-N 473.352 4.797 30 50 JJEA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1 4259253 FEYDOYMHNVPFCS-OVVQPSECSA-N 496.585 4.714 30 50 JJEA O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)ncn3-c2ccc(I)cc2)o1 4543044 RIWVZZDMKVVULJ-KEBDBYFISA-N 458.215 4.882 30 50 JJEA COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 16293986 IDXCAPLAYWCKBN-JOCHJYFZSA-N 477.517 4.552 30 50 JJEA N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21 245255183 FZEQXOVUSCGIDA-AALWMKDKSA-N 471.919 4.725 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5n(C)c3=O)CC(=O)O4)C2=O)cc1 263586777 XUCBNNRRMZFMHH-GEUHTFEZSA-N 479.488 4.604 30 50 JJEA biogenic C[C@@H](Nc1ncc(C(=O)N2CCN(c3c(C#N)cnc4ccccc34)CC2)cc1Cl)c1cccnc1 1875252727 JGZNBNJIGYLTLS-GOSISDBHSA-N 497.990 4.685 30 50 JJEA O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccccc1Br 2543783 YSBGHBGMVCLMMQ-OEAKJJBVSA-N 454.349 4.989 30 50 JJEA NC1=C(C(=O)c2ccccc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1 16266261 PDDQFGPDBJVDFK-HSZRJFAPSA-N 466.497 4.654 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 35828710 UNFPRBDIAYBGBR-KDLAUNOPSA-N 494.569 4.740 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(OC)c3)CC(=O)O4)C2=O)cc1 217887507 XGOOWNRPQIECKB-OLRBPVQESA-N 458.466 4.770 30 50 JJEA biogenic COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1O 9560034 PPUQCOVGSSLGEV-TZMCWYRMSA-N 476.754 4.821 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 19761796 HXECXALATMHGLK-BTYIYWSLSA-N 474.395 4.775 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19781979 QBNARLUTKLOSHB-MWTRTKDXSA-N 497.975 4.773 30 50 JJEA biogenic O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO 34775091 GLNWREBYRLDPQP-MHZLTWQESA-N 495.620 4.788 30 50 JJEA investigational COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1081999 IYQJBELCFMDHCG-DEOSSOPVSA-N 476.529 4.951 30 50 JJEA C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccc(Cl)cc3)c2c1=O 1100416 QVGHKOSXBJITBC-UHFFFAOYSA-N 471.991 4.966 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 2779822 AKPUYNZJSRDERE-HSZRJFAPSA-N 482.920 4.838 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccccc2c1=O 2824589 RMPPWGQORIPSSB-QFIPXVFZSA-N 467.587 4.693 30 50 JJEA biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccncc1 20130458 QPSIDQIBUZUDCN-MHZLTWQESA-N 499.611 4.889 30 50 JJEA Cc1ccc(S(=O)(=O)OCCCCCC(C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 144650438 NOQUZUYUOOOVAH-UHFFFAOYSA-N 470.628 4.950 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O 853854 GIMRVEZIARCPLG-FQRUVTKNSA-N 475.541 4.545 30 50 JJEA C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4cccc([N+](=O)[O-])c4)c3)c2C#N)C1 3621143 ZALBVFCZWMGWPC-AWEZNQCLSA-N 496.570 4.706 30 50 JJEA COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4cccc(C(=O)O)c4)C3=O)n2)cc1 4179687 TYSQGXNXCSFZGS-BYNJWEBRSA-N 497.536 4.736 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1C 9271696 SJHQRHRNXSYTCR-QFIPXVFZSA-N 493.357 4.940 30 50 JJEA CC(C)Oc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1 20065940 ONTSKSZVQKHRLO-UHFFFAOYSA-N 453.608 4.721 30 50 JJEA N#Cc1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 101688485 XZNBMIFJAYRVKG-XPWALMASSA-N 455.539 4.550 30 50 JJEA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(Cl)cc2)cc1 879102 IWRSHWWVGWRRKA-UHFFFAOYSA-N 453.951 4.549 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(OC)cc1OC 2830573 IYUHOIZFGIJIGB-DWXRJYCRSA-N 477.557 4.637 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2)cc1 8904921 PQAJFFXRHZXHRH-FQEVSTJZSA-N 492.553 4.810 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 9370789 BAKDGDGXXOFOCM-QFIPXVFZSA-N 487.936 4.581 30 50 JJEA CC[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@H](CCCNC(=O)C=CC[C@H]4[C@H]3CC[C@@H]21)N(C)C5=O 2332918082 GLOPTRWFPWLGOK-GWKGZNBDSA-N 494.676 4.581 30 50 JJEA Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8744033 SFMOBJGIWNYDQR-DEOSSOPVSA-N 459.546 4.647 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)nc1C 9353934 XHTLOGDTYWYGQB-HNNXBMFYSA-N 474.947 4.736 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(Nc1cc(=O)[nH]nc1-c1ccccc1)C(=O)C[C@H]2c1ccc(F)cc1 12402371 SQABKIRDNCSGOY-IBGZPJMESA-N 472.520 4.562 30 50 JJEA Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 169688910 RGHRGTBKBUTSJT-WXFUMESZSA-N 469.566 4.858 30 50 JJEA CC1(C)C[C@@H](NC(=O)Nc2cccc(C(=O)Nc3cccc(C#N)c3)c2)CN1Cc1ccccc1 2325850236 QTUWCQXEQMGYLX-RUZDIDTESA-N 467.573 4.985 30 50 JJEA CCc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 1108354 RPDUHHKYEGGYGE-XMMPIXPASA-N 455.514 4.860 30 50 JJEA C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 1118789 VEURRRPPONFCNY-UHFFFAOYSA-N 466.563 4.596 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1 9009014 IVLABLYRTFOIIE-NRFANRHFSA-N 479.330 4.631 30 50 JJEA Oc1c(Br)cc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1Br 9348746 MAHACSIWYGIRBM-FBCYGCLPSA-N 456.525 4.960 30 50 JJEA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)c(=O)c2c1 253412159 QBDJJKABNCRVBW-JHHOAVTDSA-N 466.445 4.859 30 50 JJEA biogenic Cn1cc(CNc2ccc3c(c2)[C@H]2CC[C@H]3N2C(=O)C(F)(F)F)c(-c2ccc(C#N)cc2)n1 2325851055 NVYZLOPJOHTCAN-NHCUHLMSSA-N 451.452 4.851 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccccc2c1=O 1077202 UUZBQRVBMPCNQV-OWJWWREXSA-N 475.928 4.981 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1 2757512 VHILJMRCFFHQIX-DFBJGRDBSA-N 481.976 4.900 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 2758302 JDCJIWUJHOJBOU-KBMIEXCESA-N 476.529 4.536 30 50 JJEA CCc1c(C#N)c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2c1C(=O)CC(C)(C)C2 2845880 ORLKUYPOOVRDKV-UHFFFAOYSA-N 453.608 4.711 30 50 JJEA CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 19857809 KLZFHBOXQSQEFN-NPFVIJTESA-N 494.613 4.637 30 50 JJEA C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCCOc1ccc(OC)cc1 9262162 MQHIQEZNSHNTPD-UHFFFAOYSA-N 492.523 4.844 30 50 JJEA COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 100346003 WBBRAAAPNWXDOB-XTXDOFFSSA-N 456.454 4.786 30 50 JJEA C[C@H](Cn1c(-c2nnc(O)c3ccccc23)nnc1N(C)Cc1cccc(C#N)c1)Oc1ccccc1 1875333476 XETFGCDVXKOTMB-LJQANCHMSA-N 491.555 4.569 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Br 659102 UUQIBFQUDWRNPT-HJPURHCSSA-N 482.374 4.992 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(C)cc2)nc1C 16730497 QGYGXPMVFGMYIY-LJQANCHMSA-N 480.517 4.777 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccncc1 252694336 JGJQZNDVUNQLFZ-IKOWIAIISA-N 478.633 4.922 30 50 JJEA biogenic COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 2862553 MDFCZYWAVWMCIE-JTQLQIEISA-N 478.437 4.951 30 50 JJEA COc1ccc(CN2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCCC4)CC2)cc1F 25783661 DJCSWYDIYNQWHI-UHFFFAOYSA-N 469.564 4.708 30 50 JJEA CCN/C(=N\c1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 96544395 LINGMGDNEVBCMY-SFHVURJKSA-N 476.396 4.510 30 50 JJEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2coc4ccccc4c2=O)CC(=O)O3)C1=O 263585145 FOJOBXYGSSCTEG-NVIPHDJISA-N 466.445 4.859 30 50 JJEA biogenic C=CCOc1c(I)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OC 6798085 LBKYVMVQTGDOPG-BOPFTXTBSA-N 475.282 4.518 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2ccccn2)cc1 1129358 GADZTLBVMSQHHH-NGOKVRLYSA-N 480.568 4.794 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)cc1OC 1456280 BQUPEPWTEXPHLB-MYYSRTQBSA-N 483.586 4.699 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 5918668 VNORAFYEJQPBTB-HXUWFJFHSA-N 467.522 4.947 30 50 JJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13081254 IUKBVALLOUUTHQ-DWXRJYCRSA-N 483.524 4.712 30 50 JJEA CC1=Nc2ccccc2N/C(=N\C(=O)CSc2nnnn2-c2ccccc2)[C@H]1c1ccccc1 1107393 XGPDNZGMDPNJSO-HSZRJFAPSA-N 467.558 4.681 30 50 JJEA aggregator COc1ccc(/C=C2\S/C(=N/N=C/c3ccc(OC)cc3)N(c3ccc(O)cc3)C2=O)cc1 9075421 LLLJNJLLZMJIGO-GRBWBUGLSA-N 459.527 4.920 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1 35961620 NAWKOZDWUHCCFG-WOGXIUBCSA-N 467.562 4.971 30 50 JJEA CCCCCCCCCn1c(N/N=C(/C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 100527615 DAEWISSLPNGONV-YUMHPJSZSA-N 458.994 4.663 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)cc1 1120803 GPSYXOAQYPTXIZ-FQEVSTJZSA-N 468.303 4.829 30 50 JJEA Cc1c(Cl)c(C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)nn1C 2110749 RZGTZANXIGHJFJ-UHFFFAOYSA-N 477.764 4.855 30 50 JJEA CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(OC(C)=O)c(OC)c2)C1=O 6227906 XCCDQWZRIWCOMD-UNOMPAQXSA-N 473.934 4.818 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)nc1C 9007679 TWZBBKHDIWXHCN-SFHVURJKSA-N 498.944 4.683 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1 20082721 NBTYPDUUOALMCK-RUZDIDTESA-N 480.605 4.656 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(N(C)C)cc2)cc1C 24116148 XQIKAFQWUBITAG-AREMUKBSSA-N 491.632 4.546 30 50 JJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@H](OCSC)C[C@@]21C 229810589 HJAGJZNFVJYWMX-HGJFOVQVSA-N 456.604 4.719 30 50 JJEA C=CCn1c(SCC(=O)Nc2nsc(-c3ccccc3)n2)nc2sc3c(c2c1=O)CCCC3 2832743 LJAJLRHICMPFFS-UHFFFAOYSA-N 495.655 4.772 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1 8695053 AMTXBOGXRHSCFJ-QFIPXVFZSA-N 489.399 4.602 30 50 JJEA C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OCC)c1OCc1ccc(Cl)cc1 9234781 ZYDLZPWALZXHGR-DHZHZOJOSA-N 483.908 4.914 30 50 JJEA COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 2776212 IWOHESVEMXBEAE-VWLOTQADSA-N 491.584 4.930 30 50 JJEA CCCCCCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C 95926903 BKMBQWNYMVADET-UHFFFAOYSA-N 457.625 4.935 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 96279717 ABEGTQXUQVCJAG-FPTDNZKUSA-N 498.557 4.685 30 50 JJEA CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(C)nc(SCC(=O)Nc3ccccc3)c(C#N)c2C[C@@]1(C)O 170622456 CSRQJVRITYZIGT-ZRRKCSAHSA-N 485.609 4.637 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)o1 8818174 CGZKECMHVJCQFQ-LJQANCHMSA-N 453.292 4.524 30 50 JJEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 12342970 TVYVUBYCXDCXMV-DTKBVBGUSA-N 469.781 4.987 30 50 JJEA O=C1/C(=N/NC(=S)Nc2ccccc2)c2cc(Br)ccc2N1Cc1ccccc1 16671907 XOILOBJJCUEPJP-LKUDQCMESA-N 465.376 4.687 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(Cl)c1 2993549 PDEQFUYNHAKLNK-CJAUYULYSA-N 481.976 4.900 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 24116139 KZDIZAASPKMGHU-RUZDIDTESA-N 476.617 4.997 30 50 JJEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cn(Cc3ccccc3Cl)c3ccccc13)[C@H]1C=C[C@H]2C12CC2 245226724 JNSKLVUFVXHNGV-WMURDYQVSA-N 455.945 4.874 30 50 JJEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3cccc4ccccc34)ccc2O1 245241700 NCAFNGXNIJVUQO-GZAUMTHMSA-N 469.537 4.921 30 50 JJEA N#Cc1cc(C(=O)N2CC3(CCC(NC(=O)c4nccc5ccccc45)CC3)C2)ccc1Cl 1875325997 KCYFQWPGKLISKY-UHFFFAOYSA-N 458.949 4.575 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 651771 UAZDNJMTGTUBQX-WAIKUNEKSA-N 453.922 4.589 30 50 JJEA biogenic,in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1F 1134891 BVWQEDBGNWBFKX-NRFANRHFSA-N 497.320 4.770 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 1209050 KGKKKPDPAPJUJE-FQEVSTJZSA-N 457.467 4.987 30 50 JJEA COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(Nc3ccc(C)cc3)C(=O)N2C)c1 12461659 IHOVHWHREPMMJY-SANMLTNESA-N 472.541 4.783 30 50 JJEA COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 688917 NUIGQLYLOYWVAZ-QHCPKHFHSA-N 467.949 4.808 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cc(Br)ccc1OC 2845138 HKNRNDUAZAFPRK-JLCFBVMHSA-N 486.362 4.975 30 50 JJEA CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(F)cc1 12417111 BLWBGMVGJHDPLN-UCXBAENPSA-N 457.861 4.584 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 19762221 XENANUDUQJYNDX-RXFWQSSRSA-N 460.574 4.686 30 50 JJEA COc1ccccc1CN1CCC(/N=C(/O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1 328579103 QWCFFBYXONYYAI-UHFFFAOYSA-N 486.568 4.858 30 50 JJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(O)c(I)c2)C1=O 6173524 AXQDSEFFEKRNDA-WJDWOHSUSA-N 493.322 4.540 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1OC 1454802 QNPYRTKGAVKDIC-HXUWFJFHSA-N 499.317 4.546 30 50 JJEA C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 12384010 FENOHEQDLIQHFW-AWEZNQCLSA-N 496.464 4.803 30 50 JJEA CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731278 WHZFRKPBADRSSA-VWLOTQADSA-N 498.595 4.933 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccs1 714574 MJARYVLMTPXCSW-LJQANCHMSA-N 473.392 4.855 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 2573683 CRWMBZCBQKOBNR-JOCHJYFZSA-N 478.520 4.535 30 50 JJEA Cc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 1051393 GVDMDZWTTWSRRG-UHFFFAOYSA-N 453.951 4.549 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccncc2)cc1 1202142 TZXKIMBFKRHZNY-RXFWQSSRSA-N 458.558 4.938 30 50 JJEA COC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F 2191798 DQJLUSKHHOWHMY-XUSGNXJCSA-N 483.512 4.637 30 50 JJEA CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 4067917 NHMRCGDJGXOZOQ-AJTFRIOCSA-N 475.585 4.809 30 50 JJEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641512 RNLJRMSRWMDHRK-UHFFFAOYSA-N 458.499 4.991 30 50 JJEA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)cc1 2542686 GFQMYCVHGHWHHB-ZVHZXABRSA-N 484.375 4.997 30 50 JJEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 2877160 FCUFFVSSUGXZIH-UHFFFAOYSA-N 477.586 4.581 30 50 JJEA C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc(Cl)cc1)CC2 12039945 AVFIMILVUHHYNC-RPBOFIJWSA-N 471.066 4.979 30 50 JJEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CC)[C@@H]3OCCOC)CC1 12041951 MICIKLJPOPECBG-QPVYNBJUSA-N 466.666 4.935 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)cc1OC 1456278 BQUPEPWTEXPHLB-OWJWWREXSA-N 483.586 4.699 30 50 JJEA Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 2863467 XNUIQJWHESYIAP-SANMLTNESA-N 495.501 4.964 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 9379938 FWRDIDSYQFGLTK-AREMUKBSSA-N 487.552 4.894 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 861450 YHUZSEZJRZPRTL-NPMXOYFQSA-N 483.948 4.597 30 50 JJEA C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21 2751061 MNKTZTXSGHHQFX-INIZCTEOSA-N 496.618 4.617 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 8818422 VXAHOPDYLUGBBC-JOCHJYFZSA-N 493.903 4.820 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1 253411573 OULVWMVMAXIHAC-UUMRFZBWSA-N 488.492 4.778 30 50 JJEA biogenic CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2923083 IBMKAPQNSFYRKU-DFBJGRDBSA-N 476.529 4.918 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccs2)nc1C 8779321 ZRISLVBMOSUDFG-CQSZACIVSA-N 460.558 4.534 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)cc1Br 9559939 MYRYHSYEPLQZLX-BBRMVZONSA-N 474.326 4.610 30 50 JJEA COc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1 2958149 WRFBOEPOOYAHFY-LGJNPRDNSA-N 473.371 4.687 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1OC 8590008 VJPJJURXKSDMRA-HXUWFJFHSA-N 484.346 4.598 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccccc2F)nc1C 16730503 AAAWDJICWPEWJQ-GOSISDBHSA-N 484.480 4.608 30 50 JJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491644 PGVFNGOKIOIAPY-XLQGJORHSA-N 484.637 4.603 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 651776 UAZDNJMTGTUBQX-QMHKHESXSA-N 453.922 4.589 30 50 JJEA biogenic,in-vitro COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 844435 BIKHHFRQGNGXMW-QRQCRPRQSA-N 452.894 4.783 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 5919169 JWALSCPBEQACEK-VWLOTQADSA-N 488.540 4.666 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Br)c1 19938552 OJFXOVIRYOHHAJ-FQEVSTJZSA-N 475.358 4.508 30 50 JJEA O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576156 JUSFJAPZTQAOEO-MRVPVSSYSA-N 450.160 4.568 30 50 JJEA C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O 13817026 XMUPAAIHKAIUSU-QRQCRPRQSA-N 456.535 4.804 30 50 JJEA biogenic,in-vivo C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 16193363 KPNJCWOYRDPPRZ-DEOSSOPVSA-N 456.546 4.822 30 50 JJEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)c(OC)cc1Br 16447591 OADROWBLOMLGFM-NVXWUHKLSA-N 470.363 4.779 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1O 253413597 VEOFCWBNNKABQP-CMBCABCVSA-N 482.444 4.564 30 50 JJEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1 702732 CXLQLYHHHBMHMZ-PZJWPPBQSA-N 486.362 4.605 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 909395 JKOMXXWZJUZSHZ-WAIKUNEKSA-N 451.544 4.790 30 50 JJEA CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 229938447 VVGKVIVMULHCIP-JDMIUSOHSA-N 483.605 4.820 30 50 JJEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCCC3)o2)cc1 1775975530 CBNGWFBSTYNGEZ-JOCHJYFZSA-N 485.009 4.681 30 50 JJEA COc1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)o2)c([N+](=O)[O-])c1 9305584 KDWPOGHPMBGOSG-PEOCZFDFSA-N 479.470 4.795 30 50 JJEA C=CCOc1ccccc1/C=C1\SC(=S)N(CN2CCN(c3ccc(C)cc3)CC2)C1=O 15799804 VIRMYSKCBILKGT-QJOMJCCJSA-N 465.644 4.541 30 50 JJEA Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC(=O)[C@H]43)C2)cc1 257348710 IBHFZMCPHMBFDW-JYNQJKKPSA-N 458.620 4.860 30 50 JJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)c2ccccc21 263586771 XSYVZALYAVMGEC-BIFQTZPZSA-N 465.461 4.934 30 50 JJEA biogenic C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 4163939 QNZZOZWKTXECKV-RUZDIDTESA-N 472.545 4.684 30 50 JJEA O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 8671307 XUKNYRZCLXJLPS-ZMOGYAJESA-N 469.910 4.976 30 50 JJEA C#CCN(Cc1nc(N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2n1)Cc1ccco1 14981699 GGLUJKDAMZAPGB-UHFFFAOYSA-N 456.546 4.512 30 50 JJEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 16193361 KPNJCWOYRDPPRZ-XMMPIXPASA-N 456.546 4.822 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2cccs2)nc1C 16275876 WDPBZXKEZRWQOW-QGZVFWFLSA-N 468.556 4.699 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(I)c1 19313879 NYVBSPBIIQVZRP-VGOFRKELSA-N 499.348 4.826 30 50 JJEA C[C@@H](Cn1c(-c2nnc(O)c3ccccc23)nnc1N(C)Cc1cccc(C#N)c1)Oc1ccccc1 1875333475 XETFGCDVXKOTMB-IBGZPJMESA-N 491.555 4.569 30 50 JJEA C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(OC)cc1 633838 HOPMYPDAXGCCPX-UHFFFAOYSA-N 495.349 4.911 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)ccc1O 847623 PGEOLPRAAPPXSP-RUZDIDTESA-N 463.530 4.511 30 50 JJEA CCOc1cc(Br)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OCC 2861437 LQNIMBRGRUBPSN-NRFANRHFSA-N 459.340 4.601 30 50 JJEA CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4765795 NONKJJDOEACDMI-DQXHVOOISA-N 495.616 4.964 30 50 JJEA C=CCOc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1Cl 16474865 GYTQZWDCPLOGCA-IBGZPJMESA-N 476.758 4.934 30 50 JJEA Oc1ccc(Br)c(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 25781834 FKUIBMOFYMCKTB-NLRVBDNBSA-N 450.380 4.896 30 50 JJEA CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)[C@@]2(C)CC1)C(=O)O 257173298 JARURQXAEQZTKR-BPSRZKHRSA-N 488.669 4.688 30 50 JJEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9310158 JLAYZJXGRXKAKN-JOCHJYFZSA-N 464.905 4.531 30 50 JJEA C=CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccccc1F 2881356 MJIBOCRLIIEDTN-UHFFFAOYSA-N 494.379 4.822 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 20352164 RFZBILBBJYWSJO-LZGLPUDESA-N 481.589 4.574 30 50 JJEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492667 CAYKWSOIEDZWET-PXNXXFRISA-N 465.638 4.784 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Br 659097 UUQIBFQUDWRNPT-MWTRTKDXSA-N 482.374 4.992 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1c(F)cccc1Cl 101922409 JXGOACCDDLZCBJ-WHECPESLSA-N 475.944 4.578 30 50 JJEA Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@H]1c1ccccc1 245238056 DWFDEZFISNNQOH-VXNXHJTFSA-N 469.566 4.858 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 2758126 GZOHCOOEEXPHIM-AFMDSPMNSA-N 479.548 4.776 30 50 JJEA COC(=O)[C@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1ccc(F)cc1F)C(F)(F)F 3619690 KNKYRKRUEDVREE-MRXNPFEDSA-N 487.303 4.529 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 9019998 OEUZWZNYZHIPQL-HXUWFJFHSA-N 490.325 4.812 30 50 JJEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 16347072 BJKCWLHCIBPGJA-FIMBPPNMSA-N 495.616 4.964 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 1080397 ROFZEPMPNNODQE-XMMPIXPASA-N 460.530 4.985 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 1081995 XRKOLPJDJALRTG-CLOONOSVSA-N 476.529 4.917 30 50 JJEA C=CCn1c(SCC(=O)c2cccc(Cl)c2)nc2ccc(I)cc2c1=O 1109435 FNEPMWXXJRMLCE-UHFFFAOYSA-N 496.757 4.816 30 50 JJEA CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(N)=N\N=C(/C)c3ccc(F)cc3)C2=O)cc1 100172411 RDAAYEZAXNKUTP-LWKXQZBCSA-N 484.597 4.889 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 651977 MZTJYRCGYQKHIR-GYCJOSAFSA-N 497.975 4.900 30 50 JJEA biogenic,in-vitro C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc3c(c2c1=O)CCCCC3 2845888 PAEYAVDZRQURGT-UHFFFAOYSA-N 485.675 4.953 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1 4068000 SVVFUVLLYKPOAI-LVXARBLLSA-N 461.558 4.555 30 50 JJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2ccc(C)o2)cc1OC 9434983 GKXUEDJSVQLJSD-CRICUBBOSA-N 451.519 4.530 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(O)cc2)cc1 16805341 DKOUKPOHVFHLPC-FQEVSTJZSA-N 465.531 4.514 30 50 JJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 19781691 ZIMSMXOLLAPVIU-QFIPXVFZSA-N 453.922 4.900 30 50 JJEA biogenic C#CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 19792659 HRBNJZMKKCRNIX-IBGZPJMESA-N 454.309 4.747 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 35824086 DMDHAFZYCRVSNC-BKCZMFJTSA-N 492.641 4.898 30 50 JJEA O=C(/C=C\c1ccco1)c1c(-c2ccccc2)nc2n(CCN3CCOCC3)c3ccccc3n12 334163087 LDKXFJFUBQBGAW-SEYXRHQNSA-N 466.541 4.777 30 50 JJEA COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCCOc1ccc(C(C)(C)C)cc1 2964075 FEBPKRMLRZMAFE-ZVHZXABRSA-N 458.605 4.645 30 50 JJEA C=CCc1cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N=C2O)cc(OCC)c1O 2980922 MOANIIHPXWYOQI-CPNJWEJPSA-N 452.532 4.590 30 50 JJEA C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)c1ccc(OC)cc1 1064883 YORMOVBRGUIYPU-UHFFFAOYSA-N 453.564 4.734 30 50 JJEA N#CCc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 2886209 XHBRXRSPZJBDNJ-UHFFFAOYSA-N 474.369 4.893 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 5225726 AFFAUGLMXSRDBE-UQBPGWFLSA-N 483.605 4.810 30 50 JJEA biogenic C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1O 1119252 KEFGCPCMDUMUBF-UHFFFAOYSA-N 473.396 4.947 30 50 JJEA CCOc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 4789091 HZQCARLJIULPRI-CFJRQAHESA-N 481.589 4.574 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)nc1C 8817982 VWMOKENAXXTSGV-KRWDZBQOSA-N 486.908 4.814 30 50 JJEA COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC 9667925 PGNIWBGUEUZIEI-AWEZNQCLSA-N 457.621 4.915 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(Cl)c2)NC1=O)Nc1ccccc1 16115733 IRCZTUQGTIRYDM-TVYAFPLLSA-N 492.988 4.869 30 50 JJEA CCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(C)/C=C/c3ccc(N(C)C)cc3)C2=O)cc1 95349901 GFZATAMMPFFEPW-FYWDKMCASA-N 493.633 4.520 30 50 JJEA CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 1022728 RHWWOPLDWQTWCM-FQEVSTJZSA-N 467.909 4.593 30 50 JJEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O 9559968 JPMIOTALOCHLIX-QWHCGFSZSA-N 462.365 4.619 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C 17163417 POBNMVSGJOVCOF-GOSISDBHSA-N 484.480 4.689 30 50 JJEA CC1=CC(=O)/C(=C(/C)N/N=C2/CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C(=O)O1 253503942 DMNRTWGZPCGAPI-LRJDKCCJSA-N 452.595 4.559 30 50 JJEA O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(F)c2)cc1 8846460 PVNMTHZSBPPCFB-JOCHJYFZSA-N 481.863 4.725 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(OC)c(OC)c1 19771093 DWXRCRJSKZWDSK-VOIUYBSRSA-N 467.949 4.892 30 50 JJEA C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1OCC 20190284 PFNMARUJAPZQDT-UHFFFAOYSA-N 451.577 4.870 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(Br)c1 1131992 JDGFAKQDDYEPBZ-IVZQSRNASA-N 486.362 4.975 30 50 JJEA COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 4512836 KSRNAAZGRNSIIB-UHFFFAOYSA-N 454.519 4.559 30 50 JJEA CC(/C=N/Nc1nc(=Nc2ccc3ccccc3c2)nc(N2CCOCC2)[nH]1)=C\c1ccccc1 334160331 BEEROFJSHOWBBO-OJQQGYCHSA-N 465.561 4.528 30 50 JJEA C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 673492 DRFCIZVIAXAEBS-UHFFFAOYSA-N 457.987 4.859 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 861448 YHUZSEZJRZPRTL-IQMFZBJNSA-N 483.948 4.597 30 50 JJEA COc1cc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 8413496 YVDHHRLKHQMRKK-DEOSSOPVSA-N 491.588 4.659 30 50 JJEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 22146268 UMUONTQRWXLSJM-HXUWFJFHSA-N 456.329 4.859 30 50 JJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(I)o1)Nc1ccccc1-2 2874348 WLWXELRMUFYARO-OAHLLOKOSA-N 464.288 4.517 30 50 JJEA CCOc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(SC)cc1 2879244 DVOOZPMKNQGZOZ-UHFFFAOYSA-N 495.626 4.707 30 50 JJEA COC(=O)c1ccc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1Cl 2995765 VMRDSNABZGCGOJ-RAWMCFOBSA-N 467.934 4.919 30 50 JJEA C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c1 16192806 IVNXXOTTZGIDPO-FYJGNVAPSA-N 491.594 4.698 30 50 JJEA OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681636 CGRIOEGIXRPCJU-VKHMYHEASA-N 494.141 4.739 30 50 JJEA in-vitro C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 1146401 DLDBLEGIAVECGM-LDADJPATSA-N 458.333 4.706 30 50 JJEA COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C1=O)cn2C 263585662 LESCYJHMIOLPMX-FLOKNMQNSA-N 467.477 4.950 30 50 JJEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(Cl)cc2)cc1 8426260 IOTMKJDTXQUUCF-OAQYLSRUSA-N 457.910 4.572 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 9380490 XHRUMLVREXUYJM-HXUWFJFHSA-N 464.345 4.925 30 50 JJEA COc1ccc(CCN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 16677642 MQJPAKZGCGOHMP-QHCPKHFHSA-N 477.561 4.719 30 50 JJEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1 725473 QFGILTOMLRENTM-GOSISDBHSA-N 479.358 4.848 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)nc1C 8737831 VAUAJTXLMOVJPA-INIZCTEOSA-N 472.906 4.576 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19781977 QBNARLUTKLOSHB-WAIKUNEKSA-N 497.975 4.773 30 50 JJEA biogenic O=C(Nc1cccc([N+](=O)[O-])c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575975 LJHWEPFGLFKBEE-MRVPVSSYSA-N 450.160 4.568 30 50 JJEA COC1CCN(C2(CNC(=O)c3cn(CCC#N)nc3-c3cccc4ccccc34)CCCC2)CC1 2325723072 DUQAZBSOPHCWQS-UHFFFAOYSA-N 485.632 4.770 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)nc1C 631420 YIKRVWACIBSQSG-KRWDZBQOSA-N 486.908 4.814 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 2757524 AGXGFYUHDQTNHK-FQRUVTKNSA-N 479.548 4.776 30 50 JJEA C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 2887169 QXJRPLYSTTYIEW-UHFFFAOYSA-N 452.580 4.708 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)c(C)c1 9271834 KVOXYABNNIEJRH-JOCHJYFZSA-N 493.357 4.940 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1OC 13568674 XEQPVGYXTFOUIC-PXNSSMCTSA-N 465.546 4.504 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 20103320 PBIOQYWAPGXTIS-SANMLTNESA-N 488.559 4.853 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 1184370 OLJMLEWBWNCCTG-AOMKIAJQSA-N 452.532 4.970 30 50 JJEA C=CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 1109525 YJZUALARZHDWNE-UHFFFAOYSA-N 494.568 4.913 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C 9008310 HJYNPOPJUHWGOW-FQEVSTJZSA-N 492.553 4.646 30 50 JJEA O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)c1 13153720 KBCMXYWNHHXGEQ-OATTVJMTSA-N 488.499 4.871 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 20064429 CGXTUYPLOJOLAW-RUZDIDTESA-N 464.606 4.950 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c5c(c3)OCCO5)CC(=O)O4)C2=O)cc1 263585989 OPQSJWKZHWMDKI-WVGJEZMVSA-N 486.476 4.532 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 648470 IINKCHTXXXOIRL-XMMPIXPASA-N 451.494 4.554 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9110880 NYVJZIKDSBHAEC-JOCHJYFZSA-N 472.453 4.554 30 50 JJEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21 20604634 OGCRNFNJFBQHBS-UHFFFAOYSA-N 459.396 4.936 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1 1436521 CEGPKONLENPMJW-SFHVURJKSA-N 473.392 4.855 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 2928028 XOMABELEHUXGOM-RUZDIDTESA-N 475.541 4.642 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1 13110972 VCQCMNGNJPRHPQ-DEOSSOPVSA-N 457.530 4.742 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)NC1=O)Nc1ccccc1 16115545 DPCDMPOIRJKEBU-TVYAFPLLSA-N 492.988 4.869 30 50 JJEA O=C(N1CCN(c2ccc(F)cc2)CC1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 33355048 ZCFZMWAVLUHMPN-LBPRGKRZSA-N 492.260 4.509 30 50 JJEA COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC(C)=O)cc1 717751 HWHIWTNAZDQSDS-HRFSGMKKSA-N 489.568 4.934 30 50 JJEA C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3ccc(C)cc3)cc2)SC1=S 8872465 UTZFAXPBFLBNJW-OQKWZONESA-N 455.601 4.857 30 50 JJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)s1 8901927 SKEGOQNJNQZXSF-MRXNPFEDSA-N 474.311 4.531 30 50 JJEA Cn1nc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1C(=O)Nc1sc2c(c1C#N)CCCC2 20617496 GPNGPWCTPKCKHN-UHFFFAOYSA-N 490.614 4.549 30 50 JJEA CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl 97950711 UHQLHGAVQFLSDP-QGZVFWFLSA-N 482.861 4.933 30 50 JJEA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 1157883 XYOCQGXPCVJOQW-UHFFFAOYSA-N 453.951 4.625 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 2779912 OFLYLQASNNPWEN-XMMPIXPASA-N 476.529 4.821 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C12CC3CC(CC(C3)C1)C2 12379141 RUKCLLWYOATQMT-UHFFFAOYSA-N 453.568 4.571 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Br)cc2)cc1F 16731192 NIKJBPXYPMDRHU-OAQYLSRUSA-N 497.320 4.770 30 50 JJEA OC[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 95707984 URIUSGOUQUQAMG-OKKQSCSOSA-N 482.086 4.851 30 50 JJEA C/C(=N\Nc1ccc2ccccc2n1)c1ccc(NC(=O)C[C@H]2Nc3ccccc3NC2=O)cc1 1875255297 IRMSYGJQMFZYMP-JUGGUAMHSA-N 464.529 4.832 30 50 JJEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 2772148 FCZUMFGIYJCRLU-UUOWRZLLSA-N 467.587 4.784 30 50 JJEA CC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(F)cc3)NCCc3ccccc3)C2=O)cc1 95531863 KWGATSVZTIKQDD-XMMPIXPASA-N 489.572 4.913 30 50 JJEA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cc(F)cc(C#N)c1 1464431605 JQDNKIAZJZWOSV-OAQYLSRUSA-N 459.340 4.870 30 50 JJEA CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191817 ISHANKAEPZKAAS-GTJPDFRWSA-N 483.487 4.547 30 50 JJEA C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@@H](C)Oc1ccccc1C 19895255 GGWMXWOMWQDAKU-QGZVFWFLSA-N 456.999 4.974 30 50 JJEA CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2ccc(O)cc2)nc1C 1136851 RBEQDYAZWBBTOU-HXUWFJFHSA-N 462.527 4.759 30 50 JJEA CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1Br 16247980 AXIUMDFXLDOILG-LTUQMTLXSA-N 450.333 4.568 30 50 JJEA CCOC(=O)c1sc(NCCOC)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N 20607869 BQTKQJGRUNDMIK-UHFFFAOYSA-N 468.551 4.752 30 50 JJEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 101021431 LJLBDQCPPXQDBA-QWTNGGBXSA-N 471.340 4.722 30 50 JJEA COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 1180140 BZQUXIXZZIRJJR-DEOSSOPVSA-N 461.562 4.650 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2826419 QUZWRYNAKDVDGZ-OPAMFIHVSA-N 452.532 4.971 30 50 JJEA O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1 100162308 LKCJYROVSKPJRV-UHFFFAOYSA-N 472.247 4.834 30 50 JJEA COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 1009954 HFCNBSGDBNYHHB-XMMPIXPASA-N 461.562 4.650 30 50 JJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(Br)o1)N(C(C)=O)c1ccccc1-2 2113550 IXLHSVITMRNNSJ-GOSISDBHSA-N 459.325 4.616 30 50 JJEA C=CCN(CC=C)Cc1ccc2c(NC(=O)[C@H](OC)c3ccccc3)c(C(=O)OC)sc2n1 11786975 SLVVNPWLDANBIJ-OAQYLSRUSA-N 465.575 4.583 30 50 JJEA C=CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@@H](c1cccnc1)C2 12243642 WPDGSUJUWOFOCU-OAQYLSRUSA-N 471.504 4.865 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(CC)cc2)cc1 16732236 IJUUZFFHGCKNOJ-VWLOTQADSA-N 454.526 4.987 30 50 JJEA N#Cc1c(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])sc2c1CCCC2 20601950 SLFWTXYQDLNKBS-UHFFFAOYSA-N 451.552 4.781 30 50 JJEA Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)C(=O)O[C@@H]2C[C@@]3(C(C)C)CC[C@@]2(C)O3)cc1 221672672 OEBKVFZEJDXYAO-LGPLSSKUSA-N 482.602 4.930 30 50 JJEA C=C1C[C@H]2CC[C@]1(C)[C@H](OCOCC[Si](C)(C)C)[C@]2(O)C[S@](=O)(=NC)c1ccccc1 257358673 VSOAAWNKGYPJQR-LMGZAUAXSA-N 465.732 4.948 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1 263586912 ZMMINDQNYHFMMY-AGYZGBHGSA-N 480.472 4.958 30 50 JJEA biogenic C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N\N=C\c1ccc(N(C)C)cc1 2669193 NLAQGABMAHIAPH-SOJLFLSQSA-N 471.424 4.578 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 8743102 NYSKQMFABUXHHR-IBGZPJMESA-N 470.312 4.965 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9008866 VPPGBGUDIBBOSD-LJQANCHMSA-N 498.264 4.674 30 50 JJEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 10128061 PBEHSIOTUKGCPW-SFHVURJKSA-N 471.435 4.543 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1OC 218117379 GXEUBBDJAWRQDR-VLZFXTDASA-N 488.492 4.778 30 50 JJEA biogenic CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCc2ccccc2C(F)(F)F)cc1 12218703 KUAUFLOUYYCFQZ-DEOSSOPVSA-N 484.562 4.746 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc1OC 20595671 DFORPRCCNHAGDR-HSZRJFAPSA-N 459.608 4.748 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 96279721 NOWGYVQRGTUGCT-JLCFBVMHSA-N 498.557 4.685 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2926172 PUFHFVMMTHPKAQ-HOYKHHGWSA-N 496.947 4.799 30 50 JJEA Cc1cc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc(C)c1Br 16193335 IUDLSYISOFVIDR-UHFFFAOYSA-N 460.155 4.810 30 50 JJEA C=CCCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2c(OC)ccc(OC)c2nc1N(C)C 19883006 SPOKTEICFRPVJT-UHFFFAOYSA-N 463.578 4.822 30 50 JJEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(CC)s1 1084996 WBYKTIZFKAAZGF-MRXNPFEDSA-N 454.386 4.563 30 50 JJEA COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(F)cc3)S2)ccc1OCc1ccccc1 12197119 IPKSGMNBPIDJRK-QNBNLKTOSA-N 463.534 4.578 30 50 JJEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3sccc3C)CC2)C1=O 14986985 DDZILDRBQSWCDD-HHHXNRCGSA-N 463.647 4.605 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1F 16805198 QZMRWZQBDFASHA-OAQYLSRUSA-N 452.869 4.661 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(N(C)C)cc2)cc1C 24081235 UPAOTSBZQJPFHJ-SANMLTNESA-N 493.648 4.770 30 50 JJEA COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2C)=C(O)C(=O)N1CCCN(C)C 13427547 BEVFJBDFHNFZCG-VWLOTQADSA-N 480.605 4.568 30 50 JJEA CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl 97950677 RJOXWBURXSCGOE-QGZVFWFLSA-N 482.861 4.933 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(OC)c1 2925415 KGOVVIADVLDHKI-IDISGSTGSA-N 491.584 4.645 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1C 9237586 UKGWMXHLRWKWIZ-QFIPXVFZSA-N 456.608 4.765 30 50 JJEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O 12342676 WXYNSBXTLQIPAB-LDADJPATSA-N 475.307 4.540 30 50 JJEA C=CCOc1c(Br)cc(/C=C2/S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1OC 13915261 SHGNMWFLLJDFQL-GZTJUZNOSA-N 489.347 4.612 30 50 JJEA C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=O)NC3=O)cc2OCC)c(OC)c1 15800293 QCGKBWKGCYQFSV-JCMHNJIXSA-N 455.532 4.604 30 50 JJEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCCC3)o2)cc1 1775975535 CBNGWFBSTYNGEZ-QFIPXVFZSA-N 485.009 4.681 30 50 JJEA N#Cc1c2c(c(N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)n3c1nc1ccccc13)CCC2 6446984 NGPUKWYSLVWPMW-UHFFFAOYSA-N 451.618 4.939 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 15276833 DUXBUVLTCXRQTF-SBUREZEXSA-N 482.558 4.516 30 50 JJEA COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 19536466 XLOCHZQJWJRRFI-QFIPXVFZSA-N 469.578 4.802 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccs2)nc1C 8926813 GDSNPDZDWSJHLR-MRXNPFEDSA-N 472.519 4.612 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19781976 QBNARLUTKLOSHB-QMHKHESXSA-N 497.975 4.773 30 50 JJEA biogenic CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1 658031 XIIYLBRQZUURCU-MFKUBSTISA-N 472.950 4.579 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(O)c(OC)c1 1155824 ZZWKKSVZNFCQST-WNSKOXEYSA-N 453.922 4.589 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2cccnc2)cc1 1133303 SASOUOOLVZRWAZ-IDISGSTGSA-N 480.568 4.794 30 50 JJEA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cc(F)cc(C#N)c1 1464431585 JQDNKIAZJZWOSV-NRFANRHFSA-N 459.340 4.870 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1129888 DFKOZCCNCLRCPQ-UZUQRXQVSA-N 450.466 4.659 30 50 JJEA C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O 1132487 NNSGMHAAFKZDJO-UHFFFAOYSA-N 478.957 4.512 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(C)C)cc1 20190515 RLEJERCRTRWKFV-POCHDABASA-N 485.646 4.719 30 50 JJEA C=CCn1c(C)nnc1SCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253397675 MSQVIABCMWWFCC-ISKJQRHJSA-N 463.563 4.874 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1213173 WSUPHLAFYZQHLX-VFNWGFHPSA-N 474.941 4.574 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 2055355 TWFWSZGWZDAYGU-FQEVSTJZSA-N 462.384 4.633 30 50 JJEA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1OC 2544416 QRCIKRIWUGESCE-AFUMVMLFSA-N 469.950 4.897 30 50 JJEA COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1Br 8695500 NELMCSQNZZBTMM-BUVRLJJBSA-N 482.386 4.823 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731459 CKWRYAYGFOXOCP-XMMPIXPASA-N 468.569 4.843 30 50 JJEA Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1 29053046 AQGNHMOJWBZFQQ-UHFFFAOYSA-N 465.348 4.940 30 50 JJEA in-vitro CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br 716980 SDIXCMQCDFABQU-LAJNKCICSA-N 478.383 4.776 30 50 JJEA C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1 16213657 PJKSGYSAXPNYTG-KGENOOAVSA-N 467.543 4.602 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccc(OCC(C)C)cc1 20468731 AOPDBCTZENSEHZ-UHFFFAOYSA-N 457.987 4.945 30 50 JJEA C=C[C@](C)(C[C@H]1O[C@@H](C#N)[C@@]23C(=O)CC[C@@H]2CC[C@@H](C)[C@@]13C)OS(=O)(=O)c1ccc(C)cc1 71786311 AZMSCFZMIXAZQB-FOFPVSHPSA-N 471.619 4.728 30 50 JJEA Oc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2cccnc12 95537676 BKWITKXCWFFCPK-UHFFFAOYSA-N 477.201 4.565 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 2758128 GZOHCOOEEXPHIM-NIYFSFCBSA-N 479.548 4.776 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 2779823 AKPUYNZJSRDERE-QHCPKHFHSA-N 482.920 4.838 30 50 JJEA CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O 6489633 BTDGZQKCRUUKFV-BOPFTXTBSA-N 461.923 4.606 30 50 JJEA O=C(Oc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1ccccc1 8694746 PWENEKREFAMXLY-VFCFBJKWSA-N 485.592 4.517 30 50 JJEA COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 714667 DLDFBAVIOSLNJB-QFIPXVFZSA-N 482.964 4.620 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1 2757511 VHILJMRCFFHQIX-UQBPGWFLSA-N 481.976 4.900 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2762172 DZGROBGQIBTNNS-BXKMTCNYSA-N 496.947 4.799 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 2788653 ADJDBMQNJGHCIE-HXOBKFHXSA-N 455.551 4.829 30 50 JJEA C=CCN1C(=O)/C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S 8872472 QQAQYJBRKCRZSS-KGENOOAVSA-N 457.573 4.549 30 50 JJEA C[C@@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)N1CCOCC1 1857799931 ONVFWGKGDMHVCW-KRWDZBQOSA-N 452.942 4.578 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 95201987 OUJKTIZUZXADEU-RUZDIDTESA-N 477.557 4.627 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1 217978137 STLMBDVGZHDIRL-UUMRFZBWSA-N 458.466 4.770 30 50 JJEA biogenic C[C@H](NC(=O)[C@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F)c1ccccc1 97950865 SBPOFPFZMBXZAP-XVKPBYJWSA-N 478.233 4.795 30 50 JJEA C[C@@H]1[C@@H](N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)CCC[C@H]1C 245310043 GUUJHPDRNDMCKM-QNVFKOKPSA-N 466.500 4.621 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 9270898 KCKBJVLFAAYBCB-HSZRJFAPSA-N 479.964 4.994 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1O 9560035 PPUQCOVGSSLGEV-JSGCOSHPSA-N 476.754 4.821 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 245241876 SGCUAWMMHUEDKY-CFRFINDLSA-N 477.557 4.556 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCCC3 628791 BAQNZPBOQIQMJC-UHFFFAOYSA-N 455.605 4.652 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(O)c1)c1ccc(Br)cc1 1121656 GGMWQAKZAWTBLR-IBGZPJMESA-N 454.276 4.526 30 50 JJEA CCSc1nnc(N2C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)s1 3629304 DVQQSNVYQSTRMZ-AWEZNQCLSA-N 458.565 4.722 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(O)c(OC)c2)cc1 19762137 QANKMRIGTNHLCT-NIYFSFCBSA-N 477.557 4.723 30 50 JJEA COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19901263 YRGDJMNKAWUAOU-NRFANRHFSA-N 458.986 4.671 30 50 JJEA C=CCc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N=C2O)cc(OCC)c1OC 660871 VTOPZBGWMLZZOJ-CPNJWEJPSA-N 452.532 4.503 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 2731704 HYNZAIKTUJHPTC-JOCHJYFZSA-N 457.592 4.512 30 50 JJEA C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3ccc(F)cc3)c2c1=O 628685 XXKRYZJWSRMHQC-UHFFFAOYSA-N 491.569 4.838 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O 853856 GIMRVEZIARCPLG-RXFWQSSRSA-N 475.541 4.545 30 50 JJEA C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21 2751062 MNKTZTXSGHHQFX-MRXNPFEDSA-N 496.618 4.617 30 50 JJEA COc1cc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 13319895 RSCAVCCVMAPKDV-DEOSSOPVSA-N 491.588 4.659 30 50 JJEA C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccccc1 257356890 KYCCZIHTLYZNFV-FLDYRMNMSA-N 462.586 4.842 30 50 JJEA C/C(=N\Nc1nc2ccccc2c(=O)n1-c1cccc(C)c1C)c1ccc2c(c1)CCC(=O)N2 1875258932 DGVXKJZYHNVTEE-UXHLAJHPSA-N 451.530 4.723 30 50 JJEA C=CCNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 2931304 ZKQXKDOZLJKYMD-UHFFFAOYSA-N 454.979 4.960 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(Cl)c2)nc1C 9008067 NIEIZHIJRRGXFB-MRXNPFEDSA-N 472.906 4.658 30 50 JJEA C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CCc2ccccc2)C1=O 12342719 ILUOYDUCSJOBHQ-RGEXLXHISA-N 458.402 4.905 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br 19761653 ZYDAYUVXKISOEX-HXUWFJFHSA-N 478.383 4.633 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 2758116 OCWMODJBAPYMBD-IDISGSTGSA-N 489.568 4.935 30 50 JJEA O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1 6474010 OMHYGUHQMYVFJD-WTYVLRPYSA-N 467.525 4.847 30 50 JJEA O=S(=O)(/N=C(\c1ccccc1)N(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 12590736 KZPUWBXFRCIUSV-OCEACIFDSA-N 476.579 4.718 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 8914815 XJWUYWMVMTZLGG-INIZCTEOSA-N 459.296 4.828 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9274476 JWJSBAKAJRFZOI-XMMPIXPASA-N 458.514 4.658 30 50 JJEA Cc1ccccc1COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 22257998 SSSDDLSOMCRQOO-PVPASAESSA-N 472.570 4.524 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1Cl 1109441 FHANJDVOMDGEES-NRFANRHFSA-N 452.869 4.661 30 50 JJEA Cc1ccc(N2C(=O)[C@](NC(=O)CC(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C 2869334 IHJNZVJPWGXDRI-QHCPKHFHSA-N 450.501 4.757 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccncc1 20130461 QPSIDQIBUZUDCN-HHHXNRCGSA-N 499.611 4.889 30 50 JJEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 1117539 LHAGFBNQHPIVOG-HKUYNNGSSA-N 476.754 4.860 30 50 JJEA CC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 1193842 FAZOQLCWZUVIKA-RUZDIDTESA-N 459.542 4.959 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(O)c(OC)c2)cc1 19762135 QANKMRIGTNHLCT-AFMDSPMNSA-N 477.557 4.723 30 50 JJEA COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O 263586092 PXRXSBOAAVIBEV-KLSKMWHSSA-N 489.480 4.524 30 50 JJEA biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 13570858 SHLAQOGJFRLKKI-LJQANCHMSA-N 450.318 4.535 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(I)c1 19313882 NYVBSPBIIQVZRP-VGSWGCGISA-N 499.348 4.826 30 50 JJEA O=C(CCCCCOc1ccccc1N1C(=O)CS[C@@H]1c1cccc(Br)c1)NO 257373358 XRAVVAITOQNASO-OAQYLSRUSA-N 479.396 4.672 30 50 JJEA COCCC/N=C(\C)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccccc3)C(=O)[C@@]12C 824377387 OHYFPSRFNJMWCG-ZZYREXKBSA-N 487.556 4.633 30 50 JJEA biogenic C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)c1ccc(OC)cc1 637266 ILKUDSTUGYYTDT-UHFFFAOYSA-N 474.380 4.789 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1C 9312505 AUZBAIUULKYLQY-RUZDIDTESA-N 480.605 4.800 30 50 JJEA C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 12379134 DLEKMEUQRCJMMD-UHFFFAOYSA-N 459.531 4.847 30 50 JJEA C=CCn1c(COc2cc(C)ccc2Cl)nnc1SCC(=O)Nc1sccc1C(=O)OC 20357297 JUKMNFFWSPDTJC-UHFFFAOYSA-N 493.010 4.584 30 50 JJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Br)o1)N(C(C)=O)c1ccccc1-2 2113548 IXLHSVITMRNNSJ-SFHVURJKSA-N 459.325 4.616 30 50 JJEA COc1ccc(C2=C(Br)C(=O)C(c3ccc(OC)cc3)=C(Br)C2=O)cc1 1610684 ZEJKRTFDZAJERK-UHFFFAOYSA-N 478.136 4.768 30 50 JJEA COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC 2840714 VNYZSGICRFFTLK-AWEZNQCLSA-N 487.647 4.923 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 9008526 WGFOFLLOJIVVOV-INIZCTEOSA-N 486.303 4.597 30 50 JJEA CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1OC(F)F 25559790 LYBDEDDYODTGIA-PGGKNCGUSA-N 467.372 4.672 30 50 JJEA C=CCOC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1 85224662 PBGRBWYIGUUVHW-NHKHRBQYSA-N 462.586 4.938 30 50 JJEA in-vitro COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(Cl)cc1 239173768 OPWQPYNFLDJXTE-VQUVXCFPSA-N 471.981 4.829 30 50 JJEA CC(C)=C1[C@H]2CC[C@H]1[C@@]13O[C@]21[C@H]1C[C@H]3C(S(=O)(=O)c2ccccc2)=C1S(=O)(=O)c1ccccc1 257357249 MVZKJVWGXMUWKQ-OFCGQNASSA-N 494.634 4.680 30 50 JJEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)O3)C1=O 263586554 VRARHDODVABAEG-DUQUIBLKSA-N 488.492 4.778 30 50 JJEA biogenic COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2coc3ccccc3c2=O)cc1 801165 ODRBDLPOUFUZLK-VWLOTQADSA-N 471.509 4.513 30 50 JJEA biogenic O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(O)c1)c1ccc(Br)cc1 1121660 GGMWQAKZAWTBLR-LJQANCHMSA-N 454.276 4.526 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 9761313 CRWMBZCBQKOBNR-QFIPXVFZSA-N 478.520 4.535 30 50 JJEA CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccccc1C(F)(F)F 16247957 NCGXPUUOKPTHJK-HOPLIYESSA-N 479.480 4.611 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O 9246580 WMPHJDNKUVNDMC-WAIKUNEKSA-N 467.949 4.979 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccccn1 1848443244 NSEAYFHZZQUXNV-MUBVIZNWSA-N 478.633 4.922 30 50 JJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(I)o1)Nc1ccccc1-2 2874349 WLWXELRMUFYARO-HNNXBMFYSA-N 464.288 4.517 30 50 JJEA C[C@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 218471147 PEECNOLZXHVMGW-GFCCVEGCSA-N 480.391 4.722 30 50 JJEA CCCCC1CCC(c2nc(C#N)c(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)o2)CC1 1857800712 QQSIGGLPSOBEKS-UHFFFAOYSA-N 492.592 4.799 30 50 JJEA C=CCN1CCN(C(=O)c2cc(-c3ccccc3OC)nc3ccc(Br)cc23)CC1 13321629 ZOGQYRKKCAVUDO-UHFFFAOYSA-N 466.379 4.617 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccn1 2207786 OEDHQBOIHILJKA-UHFFFAOYSA-N 457.559 4.836 30 50 JJEA O=C(COc1ccc(Br)cc1/C=N\Nc1cccc(C(=O)O)c1)Nc1ccccc1 15930869 PFBZUWNAXFJZHP-CFRMEGHHSA-N 468.307 4.611 30 50 JJEA N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 245255185 FZEQXOVUSCGIDA-CHQSNSNVSA-N 471.919 4.725 30 50 JJEA COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@@H]3C([N+](=O)[O-])=Cc4ccccc4N23)cc1 1848443925 TUMQTWKZHNGEDU-KLJDGLGGSA-N 476.492 4.584 30 50 JJEA CC(C)(C)[C@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2=C(O)N[C@H]1CCS(=O)(=O)C1 2082943391 XNFXVFMAWKASQX-KBPBESRZSA-N 480.677 4.680 30 50 JJEA C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccco3)c(Br)c2)SC1=S 1120079 HLSDVWRYMVLWHV-GDNBJRDFSA-N 450.335 4.649 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1183835 BFZOJDRTCXLUCG-HYFFOGBASA-N 455.601 4.893 30 50 JJEA O=P(O)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F 100293335 IMTQAXXGMKWUNS-UHFFFAOYSA-N 462.070 4.786 30 50 JJEA CCOC(=O)c1c(NC(=O)CSc2nc3c(cc2C#N)CCCC3)sc2c1CCCC2 663305 GZBCIUFZZOJEFJ-UHFFFAOYSA-N 455.605 4.680 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9008812 OPMJKSBYHUTASF-IBGZPJMESA-N 480.274 4.535 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCCO5)CC(=O)O4)C2=O)cc1 217890192 OPQSJWKZHWMDKI-QVQQHXNLSA-N 486.476 4.532 30 50 JJEA CCOC1(OCC)[C@@H](C=Cc2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 1857795391 MGSIIHRFMAUAKD-LOSJGSFVSA-N 499.629 4.604 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1C 4762641 WXDJXEXZWGNSJB-UWSIMGETSA-N 465.590 4.874 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16731178 SSYHXWUDKPBEAQ-XMMPIXPASA-N 476.504 4.797 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 16731784 NKDFGQPUGDBHBU-QHCPKHFHSA-N 480.517 4.553 30 50 JJEA C=CCOc1c(Cl)cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 2824732 AYGLQUXQTPRIRO-NTUHNPAUSA-N 453.709 4.682 30 50 JJEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20281865 VSZSFKUMCPJKMP-VWLOTQADSA-N 478.589 4.569 30 50 JJEA C/C(=N/NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1cccc(NC(=O)c2ccc(C)o2)c1 20568835 CTTIYBWWFPNUGN-ONUIUJJFSA-N 453.564 4.840 30 50 JJEA Cn1ncc(/N=C/c2ccc(COc3ccc(F)cc3Cl)o2)c1C(=O)NCc1ccco1 2798487 BNUWOFRMGJBCBE-OPEKNORGSA-N 456.861 4.658 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4766245 ZQJRTIOYQNBYIX-UIDQEFQQSA-N 481.589 4.574 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 20561323 HXJHCWJNVLFCEK-FIMBPPNMSA-N 473.569 4.920 30 50 JJEA Cc1nc(NC(=S)NC(=O)C(C)C)sc1C(=O)/C=C/c1cccc(Br)c1 25585524 NRAFOYSMRCJGBE-BQYQJAHWSA-N 452.399 4.579 30 50 JJEA COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C1=O)cn2C 263584942 CHVAKBRBTGAHCH-FLOKNMQNSA-N 467.477 4.950 30 50 JJEA biogenic CC(C)(C)[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)/C2=C(/O)N[C@H]1CCS(=O)(=O)C1 334158617 XNFXVFMAWKASQX-WYVBUKFHSA-N 480.677 4.680 30 50 JJEA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F 409444184 PIQVYFUVTOEGDX-UHFFFAOYSA-N 455.307 4.941 30 50 JJEA CC[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@H]4C=CC(=O)C5=C(O)[C@H](CCCNC(=O)C=CC[C@H]4[C@H]3CC[C@@H]21)N(C)C5=O 2332918083 GLOPTRWFPWLGOK-LZHJQFASSA-N 494.676 4.581 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OC 2755375 AWTISMPWJCKFAF-HXUWFJFHSA-N 480.424 4.722 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9260470 CNSBQAINYCFEBG-HSZRJFAPSA-N 493.633 4.721 30 50 JJEA COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 35828708 ULAUXFIDTWGAGN-KNOQFWTLSA-N 479.598 4.841 30 50 JJEA N#C[C@H](C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc(O)c2c3c(sc2n1)CCCC3 916846799 FOPOZGKTBCNLNM-MAUKXSAKSA-N 495.004 4.658 30 50 JJEA COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 853919 KQHSPWHCKOKKDB-RUZDIDTESA-N 489.568 4.829 30 50 JJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1213292 CXTIYVYYLAAPQE-QFIPXVFZSA-N 452.894 4.960 30 50 JJEA C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 2867034 ZBVFFZPGINPOLW-UHFFFAOYSA-N 494.379 4.822 30 50 JJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(I)c1 2905144 PGMLMZRSYVQHRX-LJQANCHMSA-N 465.331 4.602 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2OC)nc1C 8433162 ONESZNNZOALIDQ-HXUWFJFHSA-N 490.537 4.586 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccncc1 253499544 JGJQZNDVUNQLFZ-LBZXUWBBSA-N 478.633 4.922 30 50 JJEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 2924225 SVEPZXBGWWNPEV-AVRWGWEMSA-N 497.975 4.605 30 50 JJEA biogenic,in-vitro CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19848164 NAWKOZDWUHCCFG-XVTZWQNCSA-N 467.562 4.971 30 50 JJEA CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(S(=O)(=O)NN)cc1 101016119 DHVGJRJORXPJEM-UHFFFAOYSA-N 475.721 4.598 30 50 JJEA COc1ccccc1/C=N/N=C1/N=C(O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1 991613 JRQLGNGZOBQRNL-PZLKWIMZSA-N 450.442 4.505 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 9087247 XQDNMEHYSULMPG-DEOSSOPVSA-N 487.508 4.663 30 50 JJEA CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1OC 16701273 ICNSNLFHJOOFKL-VWLOTQADSA-N 497.588 4.806 30 50 JJEA CCOC(=O)c1ccc(Nc2nc(C)c3c(n2)N(c2ccc(C(=O)OCC)cc2)[C@H](S)N3)cc1 334162552 AEFCVFSBWKCFES-XMMPIXPASA-N 479.562 4.659 30 50 JJEA CC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccc(Br)cc1 836164 IXNSOWCFWJUASN-MRXNPFEDSA-N 451.114 4.701 30 50 JJEA CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 2751083 COFWOWQNTFKPFW-KRWDZBQOSA-N 462.604 4.838 30 50 JJEA CCOC(=O)COc1ccccc1/C=C1\CCC/C(=C\c2ccccc2OCC(=O)OCC)C1=O 13915609 WLXAAGBLLMOJOI-LKNRODPVSA-N 478.541 4.790 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1 19867111 VRJAHTKDAAZNJA-JTSKRJEESA-N 452.348 4.984 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1 263586715 XDKVQOSDNXXUIN-PAEMTNLTSA-N 493.471 4.784 30 50 JJEA biogenic CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OC(C)C 1126601 XJXKFMPFTHBWLA-NRFANRHFSA-N 473.367 4.989 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 1184367 OLJMLEWBWNCCTG-OPAMFIHVSA-N 452.532 4.970 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 2573656 UZETUYWCDMEAAG-JOCHJYFZSA-N 482.964 4.702 30 50 JJEA COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 6195618 WPQFEMMCHIHOHW-IUXPMGMMSA-N 481.408 4.521 30 50 JJEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(CC[C@H](C)c3ccccc3)CC2)C1=O 11910316 SENSPBHKTCPFKB-QABMSTFYSA-N 471.645 4.839 30 50 JJEA N#CCc1ccc(OCc2cccc(NC(=O)CNC(=O)c3ccc(C(F)(F)F)cc3)c2)cc1 195592736 UETCINXZIOPVCC-UHFFFAOYSA-N 467.447 4.719 30 50 JJEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c1OC 218055097 ZALLULYLHSCKSX-OMMIQNFISA-N 496.471 4.867 30 50 JJEA biogenic CCCCCCCCc1nnc(NC(=O)[C@H](CCSC)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)s1 252463519 SZOYLNWYHSWEGW-KURKYZTESA-N 480.700 4.677 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)nc1C 8737832 VAUAJTXLMOVJPA-MRXNPFEDSA-N 472.906 4.576 30 50 JJEA COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1Br 9360701 VGOKVGZPJGFXLE-DJKKODMXSA-N 468.174 4.650 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cccs1 35961631 YTFQSSCJKLUBAS-QSAFDGGLSA-N 479.598 4.841 30 50 JJEA Cn1ncc(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1C(=O)NCc1ccco1 2797778 OVZXFEOOZUIKFG-JFLMPSFJSA-N 450.502 4.546 30 50 JJEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O 9560050 DBMAUUHZIIONQK-RHSMWYFYSA-N 486.362 4.566 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@@H]3c2ccccn2)cc1 18127544 XIMCWDBPAISFMV-MMTVBGGISA-N 480.568 4.794 30 50 JJEA CC(C)OC(=O)C1=C(C(=O)c2ccc(Cl)cc2)N2N=Cc3ccccc3[C@H]2[C@@H]1C(=O)OC(C)C 43191219 ZLGODZPLEBLHQJ-IRLDBZIGSA-N 480.948 4.701 30 50 JJEA CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 169617254 IMNFLFPNACHJLM-ZLNRFVROSA-N 487.350 4.756 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC 2830572 IYUHOIZFGIJIGB-HFJWLAOPSA-N 477.557 4.637 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2cccc(Cl)c2)nc1C 8771332 HONZMIHFEQAYFO-SFHVURJKSA-N 498.944 4.683 30 50 JJEA N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Br)cc3)c(N)c2c1-c1ccco1 19848342 MQEQTLSKCNKGIF-UHFFFAOYSA-N 454.309 4.607 30 50 JJEA COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3ccc4c(c31)OC(=C(C)C)C4=O)c(=O)n2CC(C)C 217771540 BZNBNPCADSGRPS-LJQANCHMSA-N 473.525 4.976 30 50 JJEA biogenic CC(C)(O)C#Cc1ccc(C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 892535 SKDGGCNHGSCFTA-UHFFFAOYSA-N 453.582 4.597 30 50 JJEA COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 2776211 IWOHESVEMXBEAE-RUZDIDTESA-N 491.584 4.930 30 50 JJEA COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1 4231401 ZKGUCNOZGHOFLP-ZVHZXABRSA-N 484.375 4.997 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1C 9312504 AUZBAIUULKYLQY-VWLOTQADSA-N 480.605 4.800 30 50 JJEA C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)NC3=O)cc2OCC)c(OC)c1 22229091 SDHROFKWKJQGFO-JCMHNJIXSA-N 471.600 4.769 30 50 JJEA CC(=O)Nc1ccc(/C=C/C(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1 25585571 OGJXKGKEARCSLI-FMIVXFBMSA-N 482.562 4.572 30 50 JJEA N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccncc2)c2nc3ccccc3nc12 1776005575 KKJZNPFRJAFHBP-UHFFFAOYSA-N 452.905 5.000 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1 714119 ZGBUCAOUUAIEOY-NRFANRHFSA-N 452.938 4.693 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2)cc1C 1167615 QZXKQOAXOMOSRW-FQEVSTJZSA-N 492.553 4.728 30 50 JJEA COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NN=C1C(=O)CC(C)(C)CC1=O 1220220 YDOLYUUMKLHTNT-UHFFFAOYSA-N 462.333 4.980 30 50 JJEA COC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F 2191797 DQJLUSKHHOWHMY-LAJNKCICSA-N 483.512 4.637 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 9380656 DFHCCLRAEWWAEP-QHCPKHFHSA-N 451.563 4.916 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C 24081459 DNPFRQNGCGZUBR-RUZDIDTESA-N 462.590 4.823 30 50 JJEA O=C1/C(=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2N1Cc1ccccc1 27473237 RHPFRYUSPINOEY-GKPLWNPISA-N 471.520 4.749 30 50 JJEA C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S 2533015 PAIMCOJSXKACJN-STZFKDTASA-N 463.584 4.944 30 50 JJEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 8817888 LYRRVKLFTRWFJC-SANMLTNESA-N 470.569 4.714 30 50 JJEA CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 12319958 VVGKVIVMULHCIP-FYSHCQJKSA-N 483.605 4.820 30 50 JJEA C=C(COCc1ccc(OC)cc1)C[C@H](C)CC(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 216541184 BUNBSIBMJOJMDR-UOVOJUCVSA-N 475.651 4.551 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1 253411571 OULVWMVMAXIHAC-CVHFWEDTSA-N 488.492 4.778 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 651922 OAIKPLMYFBDBTD-KSFYIVLOSA-N 452.894 4.783 30 50 JJEA COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 1058771 HBOXNKQAOLOOLZ-IBGZPJMESA-N 471.479 4.691 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccncc2)cc1 1202137 TZXKIMBFKRHZNY-IBVKSMDESA-N 458.558 4.938 30 50 JJEA Cc1ccc(C(=O)[C@@H]2/C(=N/O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(Br)cc2)cc1 257540345 FAMXJSXANJJODG-HRRMUKBYSA-N 479.330 4.880 30 50 JJEA C=CCn1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 636184 ZOSIWNAPVXGOPO-UHFFFAOYSA-N 468.538 4.856 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 9370839 KQYMZCICOQXRCU-DEOSSOPVSA-N 459.498 4.712 30 50 JJEA CCOC(=O)C1=C(CSc2nc(C(F)F)cc(C)c2C#N)N(CC)C(=O)N[C@H]1c1ccccc1 13960536 KNZOLYHDPJHDAH-FQEVSTJZSA-N 486.544 4.895 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)ccc1OC 2935760 KDXGVYHKCDDFNE-OWJWWREXSA-N 467.949 4.892 30 50 JJEA CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)c(C#N)c1C 16393889 RVBUHMAVRPANNL-UHFFFAOYSA-N 484.525 4.523 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19798480 UNFPRBDIAYBGBR-VUMVONDWSA-N 494.569 4.740 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(N2CCOCC2)cc1 20500007 OZFVQDOIUIRIAA-AFMDSPMNSA-N 493.003 4.711 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC 707903 RWZWCAXNYJWJAX-QMHKHESXSA-N 467.949 4.892 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)NC(C(F)(F)F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 1126202 CRNRSPSCKUXAAB-UHFFFAOYSA-N 478.389 4.900 30 50 JJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 19818182 ANNGMTMWSYZHNS-HXUWFJFHSA-N 477.342 4.745 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC(C)C 101917009 KDLZEBWBENHNAW-CFJRQAHESA-N 481.589 4.573 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O 252679285 KHHCHMMZQMHIEE-KRDUCDLCSA-N 494.632 4.625 30 50 JJEA biogenic COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(OC)c(OC)c2OC)CC(=O)O3)C1=O 263584935 CGFIGEPUDVFWSB-FPJJECCMSA-N 488.492 4.778 30 50 JJEA biogenic COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1 1155673 OKYLQZPUNLMOLR-FNZWTVRRSA-N 489.568 4.795 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 2868645 BVUQBVLLXBQCOE-YKSBVNFPSA-N 453.579 4.800 30 50 JJEA CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc(Cl)c1O 16225500 BCGFOVWIUKODGR-CFADGJLPSA-N 472.928 4.670 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 19637667 SEEPWMFWZIKLBQ-OYHNWAKOSA-N 453.922 4.589 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 22146459 BLCNXPSJTYMJLL-HSEDLZSMSA-N 463.530 4.708 30 50 JJEA N#Cc1ccc(OCc2ccc(C(=O)Nc3nc(-c4ccc(Br)cc4F)n[nH]3)o2)cc1 1875353246 NLFYKLDZIVMPCC-UHFFFAOYSA-N 482.269 4.669 30 50 JJEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 648780 UIDKLBCBMDPUJQ-OAQYLSRUSA-N 457.910 4.675 30 50 JJEA N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCC(=O)Nc1ccc2c(c1)OCCO2 804191 UJTFSIYNLAYETE-UHFFFAOYSA-N 472.448 4.536 30 50 JJEA CCCCN1C(=O)[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(C(C)=O)=C1C 2871476 HYLOCYGGGKJLNF-SFHVURJKSA-N 451.272 4.530 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C 9464366 JUURJCOJAOGUIV-XMMPIXPASA-N 487.512 4.864 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)ccc1OCC(C)C 13451431 XTPOSLGHMWZDSM-QFIPXVFZSA-N 456.608 4.621 30 50 JJEA CCCCCCCCCCCCCCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 14285826 HQHQCEKUGWOYPS-URBBEOKESA-N 495.705 4.528 30 50 JJEA C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cccc3cnccc13)CC2 14954580 UIOMXUOXSMXVJP-IZLXSDGUSA-N 487.669 4.874 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 19762224 XENANUDUQJYNDX-FNZWTVRRSA-N 460.574 4.686 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 20322638 DEPDDYJSUMFXTB-AVRWGWEMSA-N 463.505 4.868 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 1154305 PUDIBMMZZOGPAA-HSZRJFAPSA-N 479.964 4.992 30 50 JJEA CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)cc1 12218702 KUAUFLOUYYCFQZ-XMMPIXPASA-N 484.562 4.746 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(F)c1 16346094 ZKHGGSHMHVVSED-XFEVJDRUSA-N 469.553 4.705 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccncc1 20065132 FIYRKZPDKIWVRV-HHHXNRCGSA-N 499.611 4.889 30 50 JJEA CCCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 20117767 RKYLYGQPORLLNX-UHFFFAOYSA-N 460.368 4.948 30 50 JJEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 22215842 JSLWTDSLBGWAOO-NRFANRHFSA-N 466.925 4.886 30 50 JJEA COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 1009955 IMLGLTQYUUTQTP-DEOSSOPVSA-N 461.562 4.650 30 50 JJEA CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 2573661 KGNWXWQMMGSRPL-OAQYLSRUSA-N 479.508 4.714 30 50 JJEA C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1[nH]c3c(C)cccc3c1C)CC2 12055745 KBDSMFQBUCFKHZ-WDYNHAJCSA-N 487.644 4.707 30 50 JJEA C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1 12379123 SNXHHILMEBDLGR-UHFFFAOYSA-N 475.618 4.924 30 50 JJEA C=CCOc1ccccc1CN1CCC(Oc2cc(OC)ccc2C(=O)N2CCCC2)CC1 12703341 DOWRQQAPZWNWOZ-UHFFFAOYSA-N 450.579 4.539 30 50 JJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1OC 13550614 NICKBFZTUGTFAC-VWLOTQADSA-N 488.540 4.584 30 50 JJEA C#Cc1ccc(C(=O)NCCC[C@@H](NC(=O)c2c(O)nc3ccccc3c2C)c2ccccc2)cc1 2325875735 ARCRHZGAIRJPDR-RUZDIDTESA-N 477.564 4.911 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2826417 QUZWRYNAKDVDGZ-KSFYIVLOSA-N 452.532 4.971 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9008265 OPMJKSBYHUTASF-LJQANCHMSA-N 480.274 4.535 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 651780 UAZDNJMTGTUBQX-HJPURHCSSA-N 453.922 4.589 30 50 JJEA biogenic,in-vitro CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 714180 VNNGDDKWPUGENV-HSZRJFAPSA-N 494.563 4.823 30 50 JJEA C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 8400499 NEIUHNGAPDZRDL-STZFKDTASA-N 452.532 4.634 30 50 JJEA Clc1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 8442818 XYFBXYJDTUMENC-WGOQTCKBSA-N 475.940 4.811 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1C 9019422 VPMSNTOWAIOQIU-VWLOTQADSA-N 497.588 4.893 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(F)c1 20362908 ZKHGGSHMHVVSED-GNOCETLISA-N 469.553 4.705 30 50 JJEA O=c1c(/C=N/NC(=S)Nc2ccccc2)c(Sc2ccc(Cl)cc2)nc2ccccn12 1215577 KNFHLJOEDPHWOL-ZVHZXABRSA-N 465.991 4.820 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(O)c(OC)c1 1155821 ZZWKKSVZNFCQST-IQMFZBJNSA-N 453.922 4.589 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1OC 13568676 XEQPVGYXTFOUIC-XLIONFOSSA-N 465.546 4.504 30 50 JJEA COc1ccc(NC(=O)C(F)(F)C(F)(F)N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)cc1 95540988 CLAMYRAAIKZHBG-UHFFFAOYSA-N 480.205 4.565 30 50 JJEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cn(C)c3ccccc23)C4=O)cc(OC)c1O 253412534 RHCFURUEDKRJBI-QVHMZZSFSA-N 497.503 4.958 30 50 JJEA N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(Br)cc1 6975020 HNJYVQPVQZJNPI-UHFFFAOYSA-N 452.519 4.652 30 50 JJEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492672 ZJCXWOWYLYXMPD-KELFULACSA-N 465.638 4.784 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Br)c1 1201472 INUUMZCIZLRCSL-HXOBKFHXSA-N 482.374 4.992 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc(Cl)c2)nc1C 8997001 FAUMVQALNDTDAO-QGZVFWFLSA-N 486.933 4.966 30 50 JJEA COc1cc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC 100007255 SMDPPMFMPBQMSR-OAQYLSRUSA-N 458.551 4.572 30 50 JJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2F)s1 8741080 XLXZTDPHYBQFNK-LJQANCHMSA-N 453.495 4.556 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 9370669 MJLHEBZFKCELDC-NRFANRHFSA-N 457.910 4.572 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2cn(Cc3ccccc3)c3ccccc23)NC1=O)Nc1ccccc1 16115420 HSFAXFZKOLMLGA-BATDETSNSA-N 481.581 4.640 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C 20385591 KDLZEBWBENHNAW-DQLWACAZSA-N 481.589 4.573 30 50 JJEA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 1130980 DRIUDTWNLCYNAL-HSZRJFAPSA-N 491.638 4.561 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 2788638 NMVWMVXAUXIVCO-KBMIEXCESA-N 481.976 4.987 30 50 JJEA COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)ccc1OCc1cccc(Cl)c1 12419445 SEBSLBLZHIUGMH-UHFFFAOYSA-N 489.944 4.666 30 50 JJEA CC(=O)c1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc([N+](=O)[O-])c1O 13882124 CSKWGASDYFNHEZ-HSZRJFAPSA-N 463.490 4.666 30 50 JJEA FC(F)(F)C(F)(F)COB(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F 169806364 MHUUWQSRUNMMHR-UHFFFAOYSA-N 457.926 4.614 30 50 JJEA CCS(=O)(=O)c1ccc2c(c1)NC(=CC(=O)c1sc(-c3ccccc3)cc1C)C(=O)O2 2083176119 MCZOETQYSMTNRT-UHFFFAOYSA-N 453.541 4.615 30 50 JJEA CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1134017 GAYFKTHMVIWGHV-OAQYLSRUSA-N 457.958 4.865 30 50 JJEA CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2425788 XQPKQVVUJZWJIW-OAQYLSRUSA-N 454.533 4.736 30 50 JJEA O=C1/C(=C/c2ccc3c(c2)OCO3)CN(Cc2ccccc2)C/C1=C\c1ccc2c(c1)OCO2 4547600 CVXKHOZOHJKRBA-CZGKVYIXSA-N 453.494 4.696 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC 9380511 KGCITHZVQKXDRW-RUZDIDTESA-N 497.588 4.662 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 19770448 OXEITCSEXPPNOJ-MWTRTKDXSA-N 467.949 4.979 30 50 JJEA C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1F 2881301 FHFXNTANEWIRCN-UHFFFAOYSA-N 493.486 4.534 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Br)c1 12385035 QXIRLBSFTVBOHY-SIJSFFJVSA-N 471.351 4.689 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)nc1C 13549247 IIBWKGOIUVKWJD-QGZVFWFLSA-N 486.933 4.966 30 50 JJEA COc1ccc(NC(=O)CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c([N+](=O)[O-])c1 20613933 OJBRZSLWXYZYAE-UHFFFAOYSA-N 478.408 4.880 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O 263585522 JQAZHNZKJQBWCE-DUQUIBLKSA-N 488.492 4.778 30 50 JJEA biogenic CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c1 710501 HDDNSIPTKYGYDV-VUDXFGETSA-N 483.924 4.843 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OC 2755374 AWTISMPWJCKFAF-FQEVSTJZSA-N 480.424 4.722 30 50 JJEA COc1ccc(CCC(=O)N2CCN(C(=O)Nc3ccc([C@H](C#N)c4ccccc4)cc3)CC2)cc1 921114032 PQSQERIVFWTRAM-HHHXNRCGSA-N 482.584 4.660 30 50 JJEA CC(C)(C)OC(=O)N[C@@H](Cc1cccc(C#N)c1)C(=O)Nc1ccc2nc(-c3cccnc3)[nH]c2c1 1875351046 JDSGBJCSOZUCQC-QHCPKHFHSA-N 482.544 4.571 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(Cl)cc2c1=O 12385077 NCEFKNDXPJLFPE-DQZQJPPISA-N 464.905 4.677 30 50 JJEA C=C(C)Cn1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCC3 1105533 JEQAYBWMDNZBBM-UHFFFAOYSA-N 451.617 4.594 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1 20057971 RVGGCPJPYUTYLX-VWLOTQADSA-N 464.606 4.950 30 50 JJEA C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1ccc([N+](=O)[O-])cc1 1136981 TVFQRRXSQXGROB-UHFFFAOYSA-N 451.552 4.895 30 50 JJEA O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(F)c2)cc1 4397270 PVNMTHZSBPPCFB-QFIPXVFZSA-N 481.863 4.725 30 50 JJEA O=C(NC[C@H](O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100661833 GHDITVFWLIFEGK-QMMMGPOBSA-N 483.224 4.575 30 50 JJEA COc1cc(OC)c(/C=N/N=C/c2cc(Br)c(OC)cc2OC)cc1Br 2181619 SWPXAKSLWZOYMJ-VGENTYGXSA-N 486.160 4.699 30 50 JJEA biogenic CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191740 FBBLAVIGWBNLDR-QKVFXAPYSA-N 483.487 4.547 30 50 JJEA C#C[C@@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3OC)nc2c1Cl 12418537 LXYMBZHDOHQBPJ-FQEVSTJZSA-N 450.848 4.609 30 50 JJEA O=C(NC(NCCOC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 20494938 LVIRDXLNGUBQPD-UHFFFAOYSA-N 482.440 4.951 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1C 24115934 BOVVQBPGHRAMGX-DEOSSOPVSA-N 466.553 4.619 30 50 JJEA N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(Cl)cc2)cc1 1875253058 CLIUDAIRTNMANT-UHFFFAOYSA-N 474.973 4.895 30 50 JJEA N#Cc1ccc(-c2cc(N3CCN(C(=O)c4cnn(C5CCCC5)c4-c4ccccc4)CC3)n[nH]2)cc1 1875324990 FREFQIGIALXGHQ-UHFFFAOYSA-N 491.599 4.889 30 50 JJEA C=CCn1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C(=O)OCC)c2nc3ccccc3nc21 1186702 SNRKCVJSKITBOW-OUKQBFOZSA-N 471.473 4.507 30 50 JJEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 6378640 WATYSURKVVWLHP-UYRXBGFRSA-N 455.532 4.564 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2F)cc1 9472213 VQKMKCYQQGFDIS-FQEVSTJZSA-N 467.522 4.947 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 20135245 IUNOJBNQCMHNKN-OAQYLSRUSA-N 475.372 4.698 30 50 JJEA N#Cc1c(C(F)(F)F)cc(-c2cccnc2)nc1SCC(=O)N1CCc2ccccc2C1 804136 IOASLNCHDRZHEG-UHFFFAOYSA-N 454.477 4.711 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1 9070782 VYAZCNPOQPOTSX-KRWDZBQOSA-N 455.333 4.997 30 50 JJEA C=CCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1OC 13914134 AZJQZAXSFUYOFZ-FQEVSTJZSA-N 457.983 4.653 30 50 JJEA CCOC(=O)C1=C(CSc2nc(C(F)F)cc(C)c2C#N)N(CC)C(=O)N[C@@H]1c1ccccc1 13960535 KNZOLYHDPJHDAH-HXUWFJFHSA-N 486.544 4.895 30 50 JJEA C=CCOc1c(OC)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 16312364 VDLLFLZBLCZSEN-OAQYLSRUSA-N 455.942 4.797 30 50 JJEA C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)c2C#N)C1 20572190 YJMAQMUNQLJEDI-CABCVRRESA-N 499.687 4.974 30 50 JJEA N#Cc1cccc(OC2CN(C(=O)c3ccc(-n4cc(-c5ccc(Cl)cc5)cn4)cc3)C2)c1 1875315488 XAAHNDLDGHKCIM-UHFFFAOYSA-N 454.917 4.968 30 50 JJEA C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cc(Br)ccc1O 2853865 QXRQXIQTRYJPIR-UHFFFAOYSA-N 473.396 4.947 30 50 JJEA N#C[C@]1(C(N)=O)[C@H](c2ccccc2Cl)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 247749590 RLFINOSLJHMMPB-ANNHOSHMSA-N 453.929 4.586 30 50 JJEA CCCC[C@@H](CC)C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 257356084 FOTWRYIVKLHVAF-YYOOEUGMSA-N 488.665 4.549 30 50 JJEA CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 18254427 KQKQWAMHRGXWTD-QHCPKHFHSA-N 463.603 4.984 30 50 JJEA CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 97950720 OVEPSZPNYZGSOC-INIZCTEOSA-N 468.834 4.844 30 50 JJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(F)cc2)s1 8739567 OAPSFPJBWIOTIS-LJQANCHMSA-N 453.495 4.556 30 50 JJEA O=[N+]([O-])c1ccc(/N=C(\S)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 13739563 IYRQZWPNVGCLKN-UHFFFAOYSA-N 474.951 4.591 30 50 JJEA N#Cc1c(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)sc2c1CCCC2 18166215 HHFRNGOVMFAGGZ-NAZSJPOASA-N 486.439 4.787 30 50 JJEA Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C[C@@H]1CCCO1 20296020 JILABXWGHFVTJN-INIZCTEOSA-N 497.646 4.958 30 50 JJEA COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccc(O)c(OC)c3)CC(=O)O4)C1=O)cn2C 263585435 IMXVKQPCVHDWRW-FEIZOTCQSA-N 497.503 4.958 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 861451 YHUZSEZJRZPRTL-WNSKOXEYSA-N 483.948 4.597 30 50 JJEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@]12C 252679751 QNQACIGXQHKRNE-RBZOMFCXSA-N 480.653 4.609 30 50 JJEA biogenic C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(F)ccc1C 1123368 UUTYFGCUORTXRJ-UHFFFAOYSA-N 470.570 4.929 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2923090 IBMKAPQNSFYRKU-KBMIEXCESA-N 476.529 4.918 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1 4068001 SVVFUVLLYKPOAI-HFZDXXHNSA-N 461.558 4.555 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20264766 CWEHCOURJQKMPI-QHCPKHFHSA-N 454.542 4.535 30 50 JJEA COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 20562223 GAXMHUONIAMNEC-ZHRRBRCNSA-N 459.970 4.675 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 805486 WZYNVORPWFIIKQ-VWLOTQADSA-N 455.510 4.547 30 50 JJEA biogenic CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 2069342 YZQDTLNDMAXRBG-FQEVSTJZSA-N 478.383 4.865 30 50 JJEA biogenic,in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 8739417 JVBHWWDETOEACI-KRWDZBQOSA-N 476.341 4.945 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1 9272814 DARZKOVJGXOHMC-RUZDIDTESA-N 475.516 4.938 30 50 JJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(I)cc1 2055476 DLLWCWKFNUNJPT-IBGZPJMESA-N 477.342 4.624 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1 2757921 RVDBFDJFZUKRBP-HSZRJFAPSA-N 483.948 4.774 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1 2812102 LTDVGVXTZVIMAZ-MZNJEOGPSA-N 467.949 4.597 30 50 JJEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1 5918015 JWTQYJNQCKWXNA-NRFANRHFSA-N 466.925 4.886 30 50 JJEA CCOc1c(OC)cccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(N(C)C)cc1)C2 16392911 DSYZAEZPRASMAA-BCHFMIIMSA-N 490.600 4.695 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1 4068002 SVVFUVLLYKPOAI-RLWLMLJZSA-N 461.558 4.555 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 651981 MZTJYRCGYQKHIR-FYSMJZIKSA-N 497.975 4.900 30 50 JJEA biogenic,in-vitro CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2826416 QUZWRYNAKDVDGZ-AOMKIAJQSA-N 452.532 4.971 30 50 JJEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 2876104 ZMJGQOQHXKGDQS-UHFFFAOYSA-N 498.004 4.926 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@H]3c2cccnc2)cc1 25783109 GATIQHGWEISXEY-KDYSTLNUSA-N 480.568 4.794 30 50 JJEA C=CCc1cc(CN2CCC[C@]3(CCc4cnc(N(C)C)nc43)C2)cc(OC)c1OC(C)C 1704328575 MATBFVHRMXWMAW-MHZLTWQESA-N 450.627 4.547 30 50 JJEA CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cc1 20176928 INSIAECJQQFUKS-FSJBWODESA-N 469.346 4.877 30 50 JJEA COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191772 QLEHHCFJOHOHIC-GIPWTMENSA-N 485.915 4.671 30 50 JJEA COc1ccc(NC(=O)[C@H]2CCCCN2/N=C/c2ccc(OC)c(OCC(C)C)c2)cc1OC 8781079 QHEURAUOTOZFGS-BOOTZKDASA-N 469.582 4.574 30 50 JJEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)cc1 12055121 GCSHNECTYFKPQF-XMMPIXPASA-N 451.566 4.796 30 50 JJEA C=CCOc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)C4CCOCC4)c3)oc2C)c1 12160805 QJDXXXVBNHCVLE-UHFFFAOYSA-N 475.545 4.510 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 19787707 GOLPBZUTFNQREN-HXUWFJFHSA-N 472.335 4.672 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 19848720 KFJBBIVOKYJZFI-KOSHJBKYSA-N 450.966 4.941 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 1129883 DFKOZCCNCLRCPQ-HXOBKFHXSA-N 450.466 4.659 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 2788637 NMVWMVXAUXIVCO-CLOONOSVSA-N 481.976 4.987 30 50 JJEA N#Cc1cc(C(=O)N2C[C@H]3[C@@H]4CC[C@@H](CN4C(=O)CCc4ccc(Cl)cc4)[C@H]3C2)ccc1Cl 1875347744 WXBKLWNCQIZGLD-ZFIHGSKBSA-N 482.411 4.807 30 50 JJEA CCCCCCCCC[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 252460735 HULQLTYDKCDRDQ-YHAKZKHWSA-N 453.691 4.820 30 50 JJEA biogenic Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1 2585048 UNSHTTUQQDULBI-ZVHZXABRSA-N 487.375 4.598 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 3663783 UZETUYWCDMEAAG-QFIPXVFZSA-N 482.964 4.702 30 50 JJEA C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl 9296116 SORNZNZEVRTVOK-RGEXLXHISA-N 469.946 4.766 30 50 JJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)ccc1OC 20192771 XAJLOGCFKFVKIE-HSZRJFAPSA-N 486.996 4.667 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccs1 239235762 WQEADQAEOHSGQV-YFYZNPQRSA-N 457.592 4.627 30 50 JJEA O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2820256 DTEUCDMWTHLSDS-UHFFFAOYSA-N 456.508 4.715 30 50 JJEA C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 4217557 UURAUHCOJAIIRQ-QGLSALSOSA-N 493.754 4.968 30 50 JJEA biogenic,in-man Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)ccc1OCC(C)C 16946808 MQXUURFYGQYMCD-DEOSSOPVSA-N 457.530 4.598 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 19638213 NDBXXDZBQSWCQS-OYHNWAKOSA-N 498.373 4.698 30 50 JJEA biogenic,in-vitro C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)SC1=S 22364055 FKNMCECIVLBGCB-PDGQHHTCSA-N 482.004 4.504 30 50 JJEA O=C1C[C@H](S/C(=N/c2ccccc2)NCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(Cl)cc1 105610165 LZSJVTYTZHBUJH-QFIPXVFZSA-N 493.972 4.911 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O 257372812 HMGVYGVXOSDALV-XJZAVACSSA-N 494.632 4.697 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cc(OC)c(OC)cc2OC)C4=O)cc1 263585913 NUVFVGKJFZEAQZ-BTMMFNIDSA-N 488.492 4.778 30 50 JJEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(Cl)c1 2993550 PDEQFUYNHAKLNK-AVRWGWEMSA-N 481.976 4.900 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 6460556 DSCIWXWEFQRUTA-FQEVSTJZSA-N 457.467 4.987 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(N(C)C)cc1 19770930 KPGWFRLQVMWSOB-XDHUDOTRSA-N 450.966 4.941 30 50 JJEA C=CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 1895414 XXBFLOCBKRHSKS-INIZCTEOSA-N 493.654 4.937 30 50 JJEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4391408 CCJBJDJRNYQRKF-CRICUBBOSA-N 485.565 4.872 30 50 JJEA O=C(NC[C@@H](O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100661832 GHDITVFWLIFEGK-MRVPVSSYSA-N 483.224 4.575 30 50 JJEA CCCCCCCC(=O)NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 108644327 KCZNTWNAXFUELY-DEOSSOPVSA-N 466.578 4.845 30 50 JJEA COC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191773 QLEHHCFJOHOHIC-PRWKNARSSA-N 485.915 4.671 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@H]3c2ccccn2)cc1 18140151 XIMCWDBPAISFMV-WTYVLRPYSA-N 480.568 4.794 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)c(C)c1 22275876 GQGXFVBCPGPDBK-VWLOTQADSA-N 480.605 4.713 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O 253414204 WUAWDMYQNZLQED-FPJJECCMSA-N 488.492 4.778 30 50 JJEA biogenic C#CC[C@@H](NC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1)c1ccccc1 1875326094 ACCIQDKOBBHMEX-JOCHJYFZSA-N 495.988 4.882 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 9014882 GUSIFIORZZVTKM-QFIPXVFZSA-N 472.453 4.554 30 50 JJEA C=CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 20193043 XXPNQIIFLIZSPB-DEOSSOPVSA-N 460.530 4.528 30 50 JJEA CCOC(=O)c1c(NC(=O)CCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)c(C#N)cn1C 2325727578 NIADVTPBIUDWKL-UHFFFAOYSA-N 470.529 4.802 30 50 JJEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc21 1050680 XPMUXUYCCLZTNT-RUZDIDTESA-N 460.327 4.557 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2scc(-c3ccco3)c2c1=O 1802666 MOFZJOWISOHSEA-UHFFFAOYSA-N 495.582 4.812 30 50 JJEA C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OC 8400521 NMHZUHLXTAGVAQ-STZFKDTASA-N 466.559 4.806 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)nc1C 9123701 VLPGLESQIKJAIB-LJQANCHMSA-N 480.517 4.859 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)cc2OC)C4=O)cc1 218064979 NUVFVGKJFZEAQZ-OGBFJMLUSA-N 488.492 4.778 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 1080400 ZBYWPMOVCAPZIP-BXKMTCNYSA-N 467.949 4.979 30 50 JJEA biogenic,in-vitro O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccco1 1121753 LXWLTKHIZBNFHN-XUZZJYLKSA-N 459.498 4.616 30 50 JJEA C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)ns2)nc2sc3c(c2c1=O)CCCC3 2828894 WPJSNUIXLFFQAC-UHFFFAOYSA-N 495.655 4.772 30 50 JJEA CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C 3978117 YJXDGWUNRYLINJ-BHAPSIHVSA-N 482.573 4.561 30 50 JJEA biogenic,in-vitro COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2762173 DZGROBGQIBTNNS-XDHUDOTRSA-N 496.947 4.799 30 50 JJEA O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1Br 2584972 KEZKOTAVVRIHJO-YDZHTSKRSA-N 493.766 4.634 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1)c1cccs1 8738009 SITUWUXEWWTTPC-SFHVURJKSA-N 455.333 4.684 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 8905072 NCABWLQZKAENDR-IBGZPJMESA-N 465.487 4.623 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)c(OC)c1 725393123 RATUIWPSUWLPFT-OGBFJMLUSA-N 486.476 4.532 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC 2776423 OPTXYFSINLXJTO-JOCHJYFZSA-N 459.608 4.604 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)CCc1ccccc1)C(F)(F)F 2869198 NWCCLUMHSFPUHJ-SANMLTNESA-N 484.518 4.722 30 50 JJEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC=C)c(C)c1 8433271 LRZCEUKBFHTTQE-AREMUKBSSA-N 484.556 4.770 30 50 JJEA N#Cc1c(NC(=O)c2ccncc2Cl)n(CCc2ccccc2)c2nc3ccccc3nc12 1776006748 ZLZMMAXPUYITJD-UHFFFAOYSA-N 452.905 5.000 30 50 JJEA CSc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2)cc1 8590807 IUKHAKGPHNDOHH-HNNXBMFYSA-N 466.636 4.785 30 50 JJEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccsc2)CC(=O)O3)C1=O 253409687 MFZZMCCOVFCNNC-JRLSWLOKSA-N 464.495 4.831 30 50 JJEA biogenic COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)O4)C2=O)cc1 263585761 METOJSSWHIKPBD-POJBONIESA-N 488.492 4.778 30 50 JJEA biogenic CN(C)C[C@H]1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CC[C@H](CN(C)C)C1=O)O2 1588177 FEHKQTCFKALTRL-HZPDHXFCSA-N 477.432 4.697 30 50 JJEA in-vitro CC(=O)NC[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118916398 ALRNNHYLXQPKKR-BZPRHOMNSA-N 469.666 4.927 30 50 JJEA COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)cc2c1 253623936 UJJQOIRGDGVZFZ-QREGZJMFSA-N 455.422 4.599 30 50 JJEA biogenic CSc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 1112819 MCTLOROYCVEPBR-LJQANCHMSA-N 451.573 4.655 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)nc1C 6195089 MKPCEYOKBOWOIL-SFHVURJKSA-N 466.490 4.550 30 50 JJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Cl)c(O)c(OCC)c2)cc1 13568527 GSSLPSOOEFHVCT-CRAIPNDOSA-N 455.938 4.847 30 50 JJEA O=C1C[C@H](S/C(=N/c2ccc(F)cc2)NCCc2ccccc2)C(=O)N1c1ccc(F)cc1 95531865 OZHHCLZVMNJSDL-QFIPXVFZSA-N 465.525 4.850 30 50 JJEA COc1cc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(Br)c1O 239174159 PJYYDZLAGOZOGP-UHFFFAOYSA-N 478.390 4.885 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC 707902 RWZWCAXNYJWJAX-MWTRTKDXSA-N 467.949 4.892 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 1148983 PUYATZHSSAFLMO-MPBGBICISA-N 459.951 4.650 30 50 JJEA C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N([C@@H](C)c2cccs2)C3=O)CC1 15068920 DVHVOJUFPPEUFZ-FQEVSTJZSA-N 487.625 4.992 30 50 JJEA C#CCOc1ccc([N+](=O)[O-])c(COC(=O)CC[C@@](C)(C#N)SC(=S)c2ccccc2)c1 86037130 IOYDTDXAMFFKOA-QHCPKHFHSA-N 468.556 4.821 30 50 JJEA C[C@@H](COc1ccccc1)NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 102258304 AFLXVWGSKVEGTQ-GZMMTYOYSA-N 463.243 4.605 30 50 JJEA COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191771 QLEHHCFJOHOHIC-YBTHPKLGSA-N 485.915 4.671 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 9246387 FLHLEHAWGWEDKB-AREMUKBSSA-N 469.537 4.855 30 50 JJEA biogenic C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 12384011 FENOHEQDLIQHFW-CQSZACIVSA-N 496.464 4.803 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(N(C)C)cc2)cc1C 24081232 UPAOTSBZQJPFHJ-AREMUKBSSA-N 493.648 4.770 30 50 JJEA N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)c(F)c1 624347 FUFUIJBIBIJLGH-UHFFFAOYSA-N 462.912 4.565 30 50 JJEA N#Cc1ccsc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 2680176 PLYSRGVDHZDSPK-UHFFFAOYSA-N 478.624 4.990 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1 2812104 LTDVGVXTZVIMAZ-BXKMTCNYSA-N 467.949 4.597 30 50 JJEA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 2982316 QZWDMUPBGPHGEE-UHFFFAOYSA-N 453.951 4.549 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1 20065543 KGUZXJDCWVDYTN-VWLOTQADSA-N 480.605 4.656 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O 1132906 KMTDEVMDSKKNKI-MCMMXHMISA-N 465.889 4.574 30 50 JJEA O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 19848435 GANXJLDTLKPPRI-KRUMMXJUSA-N 480.490 4.832 30 50 JJEA O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 2584951 VKDQETYQXMYDMD-YDZHTSKRSA-N 493.766 4.634 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccc(OC)c1 2868478 RTMLDSIPQAUSAB-RXFWQSSRSA-N 460.574 4.686 30 50 JJEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccccc3Cl)c3ccccc13)[C@H]1C=C[C@H]2C12CC2 245226723 JNSKLVUFVXHNGV-UPOCXFAKSA-N 455.945 4.874 30 50 JJEA Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]5CCC(=O)[C@@]5(C)CC(=O)[C@H]43)C2)cc1 257348711 IBHFZMCPHMBFDW-OQKIFXHCSA-N 458.620 4.860 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 20562217 GAXMHUONIAMNEC-KSFYIVLOSA-N 459.970 4.675 30 50 JJEA O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253400832 FEDYOBAEGWLQOW-PMPIUGFUSA-N 480.394 4.932 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)cc1 856697 RACDDYMILPUSBX-OAQYLSRUSA-N 480.362 4.623 30 50 JJEA COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191884 QCOVOAYRBCLSCG-GIPWTMENSA-N 485.915 4.671 30 50 JJEA COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 8837346 MOJZVMSPCNGZDC-QGZVFWFLSA-N 471.332 4.697 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 19938866 HFENBBNLUQXAEM-QHCPKHFHSA-N 470.997 4.967 30 50 JJEA CCCc1cc(N2CCN(CCOc3ccc(C)cc3)CC2)n2c(nc3ccccc32)c1C#N 54290391 CVZFMRWLESUKLG-UHFFFAOYSA-N 453.590 4.821 30 50 JJEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C/C(C)=C/c3ccco3)CC2)C1=O 299758176 OQBXDEJCMMPVAF-QWXNGLIISA-N 473.617 4.732 30 50 JJEA COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1 1155671 OKYLQZPUNLMOLR-IBVKSMDESA-N 489.568 4.795 30 50 JJEA Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 2863466 XNUIQJWHESYIAP-AREMUKBSSA-N 495.501 4.964 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)nc1C 9185626 MQQFGGUHLGFZMX-GOSISDBHSA-N 482.945 4.983 30 50 JJEA COc1ccc(OC)c([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1 13142603 ZSMUQPJWPNLFOE-HSZRJFAPSA-N 475.570 4.920 30 50 JJEA C#CCOc1ccc([N+](=O)[O-])c(COC(=O)CC[C@](C)(C#N)SC(=S)c2ccccc2)c1 86037124 IOYDTDXAMFFKOA-HSZRJFAPSA-N 468.556 4.821 30 50 JJEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1 8413922 PRDLDAIWZRBTFS-OAQYLSRUSA-N 452.352 4.759 30 50 JJEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2cccc(N3CCCC3=O)c2)n1C 12212074 XNEXEICXGDDNGJ-NRFANRHFSA-N 496.036 4.500 30 50 JJEA COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1OC 18195817 HTQQOPDYCINPMV-JOCHJYFZSA-N 475.545 4.804 30 50 JJEA C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nc2sc(C)c(C)c2c1=O 1801708 KQFKVFURLYPWMC-UHFFFAOYSA-N 491.660 4.847 30 50 JJEA CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccccc1C(F)(F)F 16247958 NCGXPUUOKPTHJK-BIPTWJSYSA-N 479.480 4.611 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(N(C)C)cc1 19770929 KPGWFRLQVMWSOB-BXKMTCNYSA-N 450.966 4.941 30 50 JJEA NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCCc1nc(-c2cccs2)no1 218598481 FTWUTQMHOORGQD-UHFFFAOYSA-N 484.006 4.720 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 1095835 BFIFLYMSRMEUCB-SIBVEZHUSA-N 477.557 4.637 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 1121154 ATKROTQXICPIEV-LJQANCHMSA-N 483.274 4.729 30 50 JJEA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 19770370 IRZBQLBKDIJUTD-RXFWQSSRSA-N 461.558 4.962 30 50 JJEA C#CCCC1(CCC(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(F)cc2)N=N1 2325894745 MCJFDLZYPHSCNI-TZIWHRDSSA-N 456.562 4.638 30 50 JJEA O=C(Cc1ccccc1)ON[C@H](Nc1cc([N+](=O)[O-])c(Cl)cc1[N+](=O)[O-])C(Cl)(Cl)Cl 25693178 OSQKZKURFZZFSQ-HNNXBMFYSA-N 498.106 4.555 30 50 JJEA C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2scc(-c3ccccc3)c2c1=O 1772356 WPEFCWWPFKTKPK-UHFFFAOYSA-N 464.597 4.975 30 50 JJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 95276455 SDWMPOVOPFFPCL-QHCPKHFHSA-N 462.502 4.648 30 50 JJEA COC(=O)/C=C1/S/C(=N/C(=O)c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1=O 100387355 SDGLYCKTPKZBGI-MSDDKZNZSA-N 469.733 4.980 30 50 JJEA CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9317101 NHBISZGHZKVHER-NRFANRHFSA-N 454.533 4.736 30 50 JJEA N#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21 247777309 XWPIVQVLHHEYOD-AALWMKDKSA-N 471.919 4.725 30 50 JJEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccs1 8818096 CKQHKAKZUVKLLU-DEOSSOPVSA-N 476.598 4.775 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)c(C)c1 9044477 RDINUWIKLAQANK-JOCHJYFZSA-N 493.357 4.940 30 50 JJEA Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C(C)(C)CC2 222372235 YLZCSZJXSITBSE-AREMUKBSSA-N 495.501 4.964 30 50 JJEA N#Cc1ccc(-c2cc(N3CCN(C(=O)c4nc(-c5ccccc5)n5c4CCCCC5)CC3)n[nH]2)cc1 1875325193 JKJLXNVLRFMEAV-UHFFFAOYSA-N 491.599 4.501 30 50 JJEA C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCC3 1896240 LCLYFAUBUCTFHV-UHFFFAOYSA-N 482.656 4.675 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 9235090 ZFFRYNBOILHRDZ-NRFANRHFSA-N 477.388 4.840 30 50 JJEA C=CCN(CC=C)Cc1ccc2c(NC(=O)Cc3ccccc3F)c(C(=O)OC)sc2n1 11841039 PJVFGSMQQSUPNA-UHFFFAOYSA-N 453.539 4.577 30 50 JJEA CC#CC(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@@H](c5ccccc5)CC4)cc3c2)CC1 14972315 ZXXPQISXGDBQCZ-HSZRJFAPSA-N 484.596 4.676 30 50 JJEA C=C(Cl)COc1nc2cc(SC)ccc2cc1CNC[C@@H](c1cccnc1)N1CCOCC1 23362372 DBIFGRNOLYNYLN-DEOSSOPVSA-N 485.053 4.646 30 50 JJEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 95011318 BEZPAWQORRKRFE-FQEVSTJZSA-N 456.329 4.859 30 50 JJEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)c1OC 217948584 AYHMREYQNIQPOI-VLZFXTDASA-N 495.487 4.603 30 50 JJEA biogenic COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cc(OC)c(OC)cc2OC)C4=O)cc1 263585914 NUVFVGKJFZEAQZ-HRGKPLJHSA-N 488.492 4.778 30 50 JJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 995796 MDDSUEKLFWZIBJ-MZNJEOGPSA-N 465.933 4.993 30 50 JJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)oc12 1110331 TXYXLFHHWMAAET-QHCPKHFHSA-N 454.482 4.657 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1155156 HILUCKHGUUUCAX-QFIPXVFZSA-N 459.458 4.560 30 50 JJEA C=CCOc1c(Br)cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC 2850255 VXPNHFOLOQWJET-PXNMLYILSA-N 493.697 4.929 30 50 JJEA CC1=C/C(=N\N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3C(F)(F)F)S2)CC(C)(C)C1 15768040 BZLQOWFZEQEORE-BYEGDDEQSA-N 452.502 4.744 30 50 JJEA COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC 19639436 RQZOCDXAPVOEPX-QFIPXVFZSA-N 455.551 4.556 30 50 JJEA Cc1ccc(S(=O)(=O)OCCCc2ccc3c(c2)sc(=O)n3CCN2CCCCCC2)cc1 115862685 FUUKSUJWLQEHGN-UHFFFAOYSA-N 488.675 4.586 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O 252679532 NTIQDVXBXGAVJL-SYHBSSCQSA-N 480.649 4.747 30 50 JJEA biogenic CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 847999 UUEVMBRVIUIASZ-UWJYYQICSA-N 474.395 4.775 30 50 JJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1 6492174 IUKBVALLOUUTHQ-HFJWLAOPSA-N 483.524 4.712 30 50 JJEA N#C[C@@H](C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc(O)c2c3c(sc2n1)CCCC3 916846800 FOPOZGKTBCNLNM-QAPCUYQASA-N 495.004 4.658 30 50 JJEA O=C1CCCC2=C1[C@@H](c1ccncc1)c1c([nH]c(SCc3ccccc3Cl)nc1=O)N2 5074950 BAQXYGWCKVYPPY-GOSISDBHSA-N 450.951 4.675 30 50 JJEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1c(OC)ccc3ccccc13)C2 14740930 GWLZSUJMSJRUSH-NRFANRHFSA-N 458.606 4.504 30 50 JJEA COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4ccccc4C(=O)O)C3=O)n2)cc1 22064076 NEWZGCOAIUNFBC-FAJYDZGRSA-N 497.536 4.736 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2cccnc2)cc1 720808 KGMSJQXBPNJDQL-NRFANRHFSA-N 479.330 4.944 30 50 JJEA CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccccc2)cc1 2531852 HJSFOGBSKNOQNX-OVVQPSECSA-N 474.538 4.770 30 50 JJEA C[C@](O)(CSc1ccc(Br)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 35259878 RRNQDRQFXHILLO-KRWDZBQOSA-N 459.287 4.821 30 50 JJEA CCCC(=O)C1=C(NC[C@H](C)NC2=C(C(=O)CCC)C(=O)CC(C)(C)C2)CC(C)(C)CC1=O 100551731 JQRDWKAMGLHSOG-KRWDZBQOSA-N 458.643 4.579 30 50 JJEA CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O 6227904 SWAMQLMOVOBGLY-PDGQHHTCSA-N 457.935 4.519 30 50 JJEA CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccncc3)cc(C(F)(F)F)c2C#N)cc1 6386062 JDWDIJBMSXWEOX-UHFFFAOYSA-N 486.475 4.942 30 50 JJEA NC1=C(C(=O)c2ccccc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1 16266257 PDDQFGPDBJVDFK-QHCPKHFHSA-N 466.497 4.654 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 16731909 AMFKKXLUBBEAAL-IFMALSPDSA-N 453.922 4.662 30 50 JJEA CCCCCCCCCn1c(N/N=C(C)/C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 102295978 VEBSHQCGXQQICE-AIHSCRRRSA-N 450.587 4.675 30 50 JJEA CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 15837304 QSWAQAJFVLQKCH-GKVSMKOHSA-N 470.525 4.582 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 19770805 NDLNEILXTKLSFL-IZHWHUGBSA-N 497.975 4.900 30 50 JJEA CCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCc3ccc(OC)cc3)C2=O)cc1 100566341 LCPUWHBQLAFFHS-XMMPIXPASA-N 489.597 4.937 30 50 JJEA Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC(=O)[C@H]43)C2)cc1 254380681 IBHFZMCPHMBFDW-RIZWMIQHSA-N 458.620 4.860 30 50 JJEA CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc3c(c1)OCO3)C2 4067196 GPQSGGHMXPFCSR-WXTAPIANSA-N 475.541 4.739 30 50 JJEA C=CCN(C[C@@H](O)c1ccc(OCc2ccccc2)c(C(N)=O)c1)[C@@H](C)CCc1ccccc1 16667692 KIYZPLLZLUGHTB-WXVAWEFUSA-N 458.602 4.907 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 35830489 UNAHLEJNWDDJBU-WVMBUTMQSA-N 494.569 4.740 30 50 JJEA CCCCOc1cccc(N2/C(=N/C(=O)[C@H](CC)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 245256868 UIVBODYCOITOQR-SFWBUBEBSA-N 486.659 4.661 30 50 JJEA CC(C)(C)[C@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2=C(O)N[C@@H]1CCS(=O)(=O)C1 2082943393 XNFXVFMAWKASQX-UONOGXRCSA-N 480.677 4.680 30 50 JJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)oc12 1110332 TXYXLFHHWMAAET-HSZRJFAPSA-N 454.482 4.657 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2926182 PUFHFVMMTHPKAQ-UUOWRZLLSA-N 496.947 4.799 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)nc1C 9123702 VLPGLESQIKJAIB-IBGZPJMESA-N 480.517 4.859 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccccc1 20057972 RVGGCPJPYUTYLX-RUZDIDTESA-N 464.606 4.950 30 50 JJEA COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)cc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1 15224193 SGTCURCKMFXAGO-VJGNERBWSA-N 461.521 4.988 30 50 JJEA O=C(NC(NCCOC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 19848318 MZRWAMRSGJZFOB-UHFFFAOYSA-N 482.440 4.951 30 50 JJEA N#CCC1(CN2C(=O)CCc3cc(NC(=O)N[C@@H]4CCOc5c(Cl)cccc54)ccc32)CC1 1875303972 VFKXBVJYIKGSDN-HXUWFJFHSA-N 464.953 4.958 30 50 JJEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(OCc4ccccc4)cc3)NC2=O)cc1 22258260 RZLWQKICOFMHRB-JEWPKMHUSA-N 472.570 4.524 30 50 JJEA O=C(CCCCCOc1ccccc1N1C(=O)CS[C@H]1c1cccc(Br)c1)NO 257373357 XRAVVAITOQNASO-NRFANRHFSA-N 479.396 4.672 30 50 JJEA COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccc(C)cc5)o4)nc3C#N)CC2)cc1 1857799817 FEBZDRGPZWUZIY-UHFFFAOYSA-N 498.539 4.665 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 1148994 PUYATZHSSAFLMO-YUNKPMOVSA-N 459.951 4.650 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(OC)c1 2925425 KGOVVIADVLDHKI-ZBLYBZFDSA-N 491.584 4.645 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OCC)cc2)nc1C 8779311 YLVCYHMOIPCFCM-GOSISDBHSA-N 498.582 4.871 30 50 JJEA O=C1CCCC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1 12376893 GCQUQXBLTNQLBF-GOSISDBHSA-N 494.473 4.806 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2cccnc2)cc1 18166268 SASOUOOLVZRWAZ-ZBLYBZFDSA-N 480.568 4.794 30 50 JJEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 24081353 VWLHTCFRIJHAEN-SANMLTNESA-N 492.616 4.879 30 50 JJEA N#Cc1c(SCC(=O)OCc2ccccc2)nsc1SCC(=O)OCc1ccccc1 2350444 FESKORARFOGMKM-UHFFFAOYSA-N 470.597 4.686 30 50 JJEA N/C(=N\c1ccccc1C(F)(F)F)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1 95536693 BPPLFBFIIOHUAO-UHFFFAOYSA-N 453.877 4.793 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 9353918 YELGKEYYPCKFQI-FQEVSTJZSA-N 465.303 4.636 30 50 JJEA C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(C/C=C/c1ccc(OC)cc1)CC2 12041168 KVJROKZCARRSRW-CZOWNVBASA-N 492.685 4.847 30 50 JJEA C=CCn1c(SCC(=O)NCc2ccccc2)nc2scc(-c3cccs3)c2c1=O 952412 YOCLNUVKXRWGHO-UHFFFAOYSA-N 453.614 4.781 30 50 JJEA COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O 1126609 TTZHCRXNPUQLBH-NRFANRHFSA-N 495.398 4.976 30 50 JJEA COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2cccc([N+](=O)[O-])c2)cc1OC 9236633 WJXUJIMRRKBKFM-RMKNXTFCSA-N 451.406 4.866 30 50 JJEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3ccc4ccccc4c3)CC2)C1=O 14879800 YQRWUHGGNMNVAC-HKBQPEDESA-N 493.607 4.639 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OCC)cc2)nc1C 1153049 ZYYVYWGMQUQBJH-IBGZPJMESA-N 496.541 4.711 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(C)cc1 4786679 WWJIIHREWRSDRZ-OUPRXKBMSA-N 465.590 4.874 30 50 JJEA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(CN3CCOCC3)cs2)C2=C(CC(C)(C)CC2=O)N1 12402809 LEJXQUHOJSSIMQ-AREMUKBSSA-N 491.657 4.823 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2cccc(OCc3ccccc3Cl)c2)NC1=O)Nc1ccccc1 16115254 WLDHVLDEGXXFKA-QYJQOTDOSA-N 492.988 4.869 30 50 JJEA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 137676982 RGHRGTBKBUTSJT-RBZQAINGSA-N 469.566 4.858 30 50 JJEA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 252680342 ZJCXWOWYLYXMPD-BDPSOKNUSA-N 465.638 4.784 30 50 JJEA biogenic COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)cc1O 253413858 VWEMGESFDQWTEQ-HBYKXQRASA-N 464.857 4.817 30 50 JJEA biogenic COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)c(OC)c1 263586903 ZKWAWWFFEUEHCW-OLRBPVQESA-N 458.466 4.770 30 50 JJEA biogenic COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2cccs2)cc1 18115446 OQGUIDHTXCAROZ-ZPKJPUMHSA-N 451.573 4.917 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(N(C)C)cc2)cc1C 24116143 XQIKAFQWUBITAG-SANMLTNESA-N 491.632 4.546 30 50 JJEA CCCCCCCCC[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 252460734 HULQLTYDKCDRDQ-QYQUKHKZSA-N 453.691 4.820 30 50 JJEA biogenic COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(Cl)c(Cl)c2)=C(C(C)=O)S3)cc1 8601827 SFZCFVXTCUENFS-UHFFFAOYSA-N 475.357 4.809 30 50 JJEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1 8818097 CKQHKAKZUVKLLU-XMMPIXPASA-N 476.598 4.775 30 50 JJEA CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OCc1ccc(Cl)cc1 575442725 NYNFWRXDXIOTLN-UHFFFAOYSA-N 461.751 4.581 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1129881 DFKOZCCNCLRCPQ-GAJHUEQPSA-N 450.466 4.659 30 50 JJEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1 15023048 CLMCMPHMONETGC-MGDCHWCSSA-N 483.955 4.595 30 50 JJEA CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F 13831529 UFEODZBUAFNAEU-NLRVBDNBSA-N 458.833 4.565 30 50 JJEA in-vitro CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 19761791 HXECXALATMHGLK-YCRPNKLZSA-N 474.395 4.775 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 24081313 PZHHYTPUMCPDCZ-SANMLTNESA-N 493.648 4.770 30 50 JJEA C[C@]12CC/C(=N/OCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@H]2O 253533827 NTIQDVXBXGAVJL-IIQOOMENSA-N 480.649 4.747 30 50 JJEA N#Cc1cnc2ccccc2c1N1CCN(C(=O)c2nc(-c3ccc(F)cc3)n3c2CCCCC3)CC1 1318129533 DBCMVKJTNZDFQV-UHFFFAOYSA-N 494.574 4.798 30 50 JJEA Cc1c(Cc2ccccc2)c(N2CCN(C(=O)c3ccco3)CC2)n2c(nc3ccccc32)c1C#N 630685 NGSOLGSBHZYGCV-UHFFFAOYSA-N 475.552 4.814 30 50 JJEA C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 1113354 IKCLRVBBMSBJTR-UHFFFAOYSA-N 484.025 4.649 30 50 JJEA C=CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)NC1=O 2772925 LZXHKVFIGFVIGA-GZTJUZNOSA-N 459.321 4.604 30 50 JJEA C=CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 2961851 XHKLSMVEUWRKEA-FQEVSTJZSA-N 496.357 4.764 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 9113405 OXXOALLMTDZTMY-ZHRRBRCNSA-N 489.996 4.771 30 50 JJEA biogenic N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@H](c1ccccc1Cl)N1CCOCC1 1775975689 KEERVRKBOIVFPG-HWWNHIDJSA-N 452.917 4.995 30 50 JJEA CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4ccccc4c3)cc2)s1 8441498 JOMYEBMOAAUPSM-YPKPFQOOSA-N 464.572 4.863 30 50 JJEA 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(Cl)c(Cl)c1 169693491 ZZTRMSHAVDWZQF-BDPNPCRPSA-N 480.388 4.948 30 50 JJEA COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)cc1O 1119570 IBXUNPQOIUITNC-QFIPXVFZSA-N 450.947 4.867 30 50 JJEA CCOc1cccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCc3ccc(OC)cc3)C2=O)c1 8443409 KOIWQBQFXAHZDK-DEOSSOPVSA-N 489.597 4.937 30 50 JJEA COc1c(O)ccc([C@@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-] 696027 YBBIMJGHLRBCQH-QHCPKHFHSA-N 487.512 4.618 30 50 JJEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccccc1 1895723 BPSFRTUQWUQAFB-UHFFFAOYSA-N 467.645 4.775 30 50 JJEA COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2C)cc1 238950799 ZPEIYUMLGKDPBB-SDHSZQHLSA-N 499.592 4.867 30 50 JJEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(OC)c(OC)c2)CC(=O)O3)C1=O 263585268 GXSGXFDLHAOQAT-QRAWFLTRSA-N 458.466 4.770 30 50 JJEA biogenic COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 8415066 ZOLXEKPCYRPUFP-QHCPKHFHSA-N 454.473 4.589 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 20059654 DMDHAFZYCRVSNC-NUANOYTQSA-N 492.641 4.898 30 50 JJEA Cc1oc2c(CN(CCC#N)C[C@@H]3CCOC3)c(O)ccc2c(=O)c1-c1ccccc1Cl 2325748035 KYIVMQYHGJLDIR-KRWDZBQOSA-N 452.938 4.880 30 50 JJEA CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191818 ISHANKAEPZKAAS-XUSGNXJCSA-N 483.487 4.547 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1C12CC3CC(CC(C3)C1)C2 8782371 WUPLGEZHLTWJFE-UHFFFAOYSA-N 453.568 4.571 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9244194 AMFRQXWVYOVOQD-HSZRJFAPSA-N 473.485 4.556 30 50 JJEA COc1ccc(/N=C(\NCCc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 100608219 NOQZKBAKGAXZIL-QHCPKHFHSA-N 477.561 4.719 30 50 JJEA Cc1ccc(S(=O)(=O)/N=C2\c3ccccc3C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 103701148 NMFVLKHAPCWNFN-HYARGMPZSA-N 451.158 4.717 30 50 JJEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(Cl)cc1 12378835 QJOSUGCARVNBQM-GWSQHKCYSA-N 468.888 4.699 30 50 JJEA N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)c(F)c1 12860975 WAJUAPGRBDVUQW-UHFFFAOYSA-N 462.912 4.565 30 50 JJEA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Br)ccc3N12 15024310 FEODITZITUFLNP-UKDJSQQHSA-N 496.380 4.566 30 50 JJEA COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(OC)cc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1 15224195 SGTCURCKMFXAGO-QKDODKLFSA-N 461.521 4.988 30 50 JJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 18066720 HZDKTEHIZIIHTJ-NRFANRHFSA-N 452.352 4.759 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(O)c(OC)c2)cc1 19770199 QJJZKCMPAMFEBF-NFQMXDRXSA-N 491.584 4.970 30 50 JJEA Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1sccc1C#N 20427623 CTVIQKYIMJZKEG-UHFFFAOYSA-N 482.418 4.797 30 50 JJEA CC(C)(C)OC(=O)N1CCC([C@@H](COS(C)(=O)=O)n2c(-c3ccccc3)nc3ccccc32)CC1 214491847 UAOKBHOLTMLUAC-HSZRJFAPSA-N 499.633 4.868 30 50 JJEA O=C(O)C1(/N=C(/O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2cccc(F)c2)CC1 328578996 GGTRCTLGDMALCH-UHFFFAOYSA-N 474.532 4.988 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1F 2866995 HYHYGIOTYAWWDQ-HNNXBMFYSA-N 487.988 4.787 30 50 JJEA C=CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 6143871 LRVFPJLBEJESCX-WYMLVPIESA-N 497.642 4.851 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)c(OC)c1OC 253413481 UWQJBFCXDVTFRL-LZAZYHHXSA-N 458.466 4.770 30 50 JJEA biogenic COc1ccc(-c2csc(NC(=O)c3cc4cccc(OC)c4oc3=O)c2C#N)cc1OC 1021586 FGHNLGCQVGORNH-UHFFFAOYSA-N 462.483 4.671 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OCC)c2)cc1 9359473 FHOJNIVJPPMMFY-VWLOTQADSA-N 486.524 4.529 30 50 JJEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O 9559965 JPMIOTALOCHLIX-OLZOCXBDSA-N 462.365 4.619 30 50 JJEA C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C1CCN(C(=O)OCC)CC1)C2 12278385 IURBOETZHGHFOE-UHFFFAOYSA-N 468.619 4.941 30 50 JJEA CCOC(=O)c1ccn(CSc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c2C#N)n1 20602336 CGUJQLXMOUJMDX-UHFFFAOYSA-N 450.417 4.901 30 50 JJEA CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(C)nc(SCC(=O)Nc3ccccc3)c(C#N)c2C[C@]1(C)O 238882209 CSRQJVRITYZIGT-REUBFRLUSA-N 485.609 4.637 30 50 JJEA CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](n2cc(C)c(O)nc2=O)O[C@H]1CO 245234487 BCBXIZVXFGHNKM-VJBWXMMDSA-N 480.646 4.930 30 50 JJEA biogenic CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](n2cc(C)c(O)nc2=O)O[C@H]1CO 245234488 BCBXIZVXFGHNKM-XPWALMASSA-N 480.646 4.930 30 50 JJEA biogenic O=C(Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccccc1 8694745 LCJFRKGWIYONOV-VFCFBJKWSA-N 485.592 4.517 30 50 JJEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 10128064 PBEHSIOTUKGCPW-GOSISDBHSA-N 471.435 4.543 30 50 JJEA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 218545338 DBJNLQYVFHDVLQ-OAQYLSRUSA-N 456.571 4.890 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O 252678907 HMGVYGVXOSDALV-UICSCKNMSA-N 494.632 4.697 30 50 JJEA biogenic CC(C)=CC(=O)Nc1ccc(CC(=O)O[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 1875350634 VKLVKNYSAZICLN-QGZVFWFLSA-N 479.602 4.906 30 50 JJEA CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br 716979 SDIXCMQCDFABQU-XUSGNXJCSA-N 478.383 4.776 30 50 JJEA C=C(C)COc1c(I)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC 1193203 UIEDDYGTCAFVPZ-RQZCQDPDSA-N 493.272 4.738 30 50 JJEA COC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F 2191796 DQJLUSKHHOWHMY-GTJPDFRWSA-N 483.512 4.637 30 50 JJEA C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl 2895448 ISOMRGLUKXPQFX-YVLHZVERSA-N 479.316 4.820 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)ccc1OCC(C)C 16946806 MQXUURFYGQYMCD-XMMPIXPASA-N 457.530 4.598 30 50 JJEA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492668 CAYKWSOIEDZWET-XOEANMQWSA-N 465.638 4.784 30 50 JJEA C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cc(Br)ccc1O 2858739 LNFSTYLEPUZNPM-UHFFFAOYSA-N 460.353 4.678 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1I 2941098 QTNMWNAKBPVYFA-IBGZPJMESA-N 479.358 4.848 30 50 JJEA C=C(C)[C@@H]1CC=C(CN2CCC([C@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)CC1 11882281 CEWILWCLPLIZHQ-PIKZIKFNSA-N 481.637 4.529 30 50 JJEA COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 13387788 QMCUGJBMMLAQSV-OAQYLSRUSA-N 457.910 4.572 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 2771817 LASBGKBDWOMFHS-DFBJGRDBSA-N 495.597 4.615 30 50 JJEA CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4765807 NONKJJDOEACDMI-WSNNEZGNSA-N 495.616 4.964 30 50 JJEA COc1ccc(/C(C)=N/OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1OC 12343339 FYHPLKCXRAWLAI-MZJWZYIUSA-N 451.552 4.566 30 50 JJEA C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)N=C2O)cc1OCC 15798936 IHTRBAREVYAPHN-GZTJUZNOSA-N 484.892 4.597 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 96279715 ABEGTQXUQVCJAG-PEBXRYMYSA-N 498.557 4.685 30 50 JJEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccccc1C(=O)O 2239436 SDMSVIRZNVZXIF-UHFFFAOYSA-N 497.627 4.795 30 50 JJEA C=CCc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc(OCC)c1O 9305539 ODRSOOVQZRQNKD-CFPRZNBBSA-N 452.532 4.842 30 50 JJEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 9370667 MJLHEBZFKCELDC-OAQYLSRUSA-N 457.910 4.572 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 16265787 NDZHXORLOUSARU-NKKJXINNSA-N 477.532 4.540 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 19771078 OBJLGBIWIQHYBL-OYHNWAKOSA-N 452.894 4.783 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)s2)C2=C(C[C@H](c3ccco3)CC2=O)N1 36007464 ZDUZBXYOAWGGAR-WOGXIUBCSA-N 453.560 4.733 30 50 JJEA OC[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 95707980 URIUSGOUQUQAMG-ZAFYKAAXSA-N 482.086 4.851 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(OC)c3OC)CC(=O)O4)C2=O)cc1 217745413 MUNIKCNCLJWAMM-CVHFWEDTSA-N 488.492 4.778 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Br)OCO2 822066 NLTGOCIIMOJABL-CMJOXMDJSA-N 496.357 4.712 30 50 JJEA C=CCn1c(S[C@H](CC)C(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 1142530 YQIZRIFSCXHHAM-HXUWFJFHSA-N 465.535 4.751 30 50 JJEA C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc(Br)ccc1O 2857697 MSZOTUYRISLQIJ-CQSZACIVSA-N 473.396 4.569 30 50 JJEA CCn1c(SCC(=O)Nc2sccc2C#N)nnc1[C@@H](C)Oc1ccc(F)cc1Cl 20214267 NDLVRSAEPRYRGA-LLVKDONJSA-N 465.963 4.894 30 50 JJEA C=CCNC(CCCCC(NCC=C)=C1C(=O)CC(C)(C)CC1=O)=C1C(=O)CC(C)(C)CC1=O 100803327 VMGXTQASOJGTJR-UHFFFAOYSA-N 468.638 4.523 30 50 JJEA C/C(=N\Nc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)c1ccc2c(c1)CCC(=O)N2 1875258940 MYKQDFDRDJMODZ-UXHLAJHPSA-N 451.530 4.723 30 50 JJEA C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 9302470 QJBQLPHAOFMCRK-UHFFFAOYSA-N 481.578 4.595 30 50 JJEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)cc1Br 9559940 MYRYHSYEPLQZLX-XJKSGUPXSA-N 474.326 4.610 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 19761793 HXECXALATMHGLK-QVKFZJNVSA-N 474.395 4.775 30 50 JJEA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(=O)COc1cccc(C(F)(F)F)c1 27641760 KSDDYCRRTVADFZ-OHDKTVHDSA-N 498.538 4.636 30 50 JJEA in-vitro CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccc(O)cc2)nc1C 1136850 RBEQDYAZWBBTOU-FQEVSTJZSA-N 462.527 4.759 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2772057 ULDOTCGJIJWPDP-CPJSRVTESA-N 476.529 4.536 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)nc1C 6144033 ZRSIVURRZVJPPD-LJQANCHMSA-N 460.511 4.577 30 50 JJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 9472332 GANKQODYBBVFBC-QFIPXVFZSA-N 451.450 4.605 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)cc1 13381813 RACDDYMILPUSBX-NRFANRHFSA-N 480.362 4.623 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(OC)c(OC)c1 19771092 DWXRCRJSKZWDSK-FYSMJZIKSA-N 467.949 4.892 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)cc1C 24081424 MAFRBQBHFZDTNF-DEOSSOPVSA-N 466.553 4.619 30 50 JJEA COc1ccc(COC(=O)N[C@H](C#N)Cc2ccc(OC(=O)OCc3ccc(OC)cc3)cc2)cc1 25782001 IEWDJSXKLMDHDC-QFIPXVFZSA-N 490.512 4.780 30 50 JJEA C=CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@H](c2ccccc2)CC3=O)nnc1-c1ccccc1 1245837 JNBSAKJQITWUBD-FQEVSTJZSA-N 496.596 4.565 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C 9008608 JFAJBLBURIBERZ-IBGZPJMESA-N 462.527 4.720 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Br)cc2)cc1F 16731194 NIKJBPXYPMDRHU-NRFANRHFSA-N 497.320 4.770 30 50 JJEA CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492967 FNQKKPWLDFTWMB-XTKOACOASA-N 482.621 4.551 30 50 JJEA O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2542723 JHPNJJKXOGICJR-YDZHTSKRSA-N 493.766 4.634 30 50 JJEA Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 2584938 GIKNVXQFJQMFEF-WPWMEQJKSA-N 458.539 4.988 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccccc1O 2858064 XTPOUCHAQJXCDM-UHFFFAOYSA-N 470.554 4.799 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9008851 DLVRPDLLJYPKIJ-QHCPKHFHSA-N 473.485 4.557 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1O 253413598 VEOFCWBNNKABQP-OYPWENPISA-N 482.444 4.564 30 50 JJEA biogenic COc1ccccc1/C=N/N=C1/N=C(O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1 8385049 JRQLGNGZOBQRNL-JKHIYUEESA-N 450.442 4.505 30 50 JJEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 8846498 ALNROWDJOAISOL-SFHVURJKSA-N 478.726 4.546 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 9379948 XHRUMLVREXUYJM-FQEVSTJZSA-N 464.345 4.925 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccc(F)cc1 19972802 IRMLWEGRMXBQEL-NJVGLYJLSA-N 491.559 4.918 30 50 JJEA C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1 1112563 NRHZEGLDBJQJCA-IBGZPJMESA-N 463.607 4.611 30 50 JJEA C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 1146743 CCGMCVQQHRCSML-WOJGMQOQSA-N 476.323 4.845 30 50 JJEA C=C(C)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1204978 JSKLGSZHJKFCFU-UHFFFAOYSA-N 468.604 4.623 30 50 JJEA COc1cccc2cc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)n3C)oc12 2859490 OSEBRZAHTYYDGK-UHFFFAOYSA-N 479.587 4.780 30 50 JJEA O=C1CCCC2=C1[C@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1 12376892 GCQUQXBLTNQLBF-SFHVURJKSA-N 494.473 4.806 30 50 JJEA C=CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccn1)C2 12453218 MLSHRELUAHBWPS-NRFANRHFSA-N 471.504 4.865 30 50 JJEA CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1 20351770 XTKHMEZHGQMLSL-WUMKDDEVSA-N 488.584 4.576 30 50 JJEA Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1 2884226 MCIFQUJZNLRALS-UHFFFAOYSA-N 467.620 4.554 30 50 JJEA COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)(C)C)n2)cc1OC 6146164 VMIADRIUFUIIGG-UHFFFAOYSA-N 453.486 4.663 30 50 JJEA C=C(C)CN(CC)Cc1ccc2c(NC(=O)Cc3ccccc3F)c(C(=O)OC)sc2n1 11913097 KYRYANQIUHYJMB-UHFFFAOYSA-N 455.555 4.801 30 50 JJEA C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 9302473 OEOSXMYCOJTLGX-UHFFFAOYSA-N 480.590 4.567 30 50 JJEA Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1Br 12275821 GSDDWSXZBXZBNE-DAFNUICNSA-N 478.306 4.885 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(N(C)C)cc1 239125130 JYTJWOBTQSDMAD-WSNNEZGNSA-N 494.632 4.632 30 50 JJEA COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@@H]3C([N+](=O)[O-])=Cc4ccccc4N23)cc1 1848443926 TUMQTWKZHNGEDU-OBDYRVMHSA-N 476.492 4.584 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 2776375 ZREDNNGYKQOHNP-HXUWFJFHSA-N 480.424 4.722 30 50 JJEA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 4259119 ZQZGSJKLOKNWHZ-OVVQPSECSA-N 474.586 4.949 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(Nc1cc(=O)[nH]nc1-c1ccccc1)C(=O)C[C@@H]2c1ccc(F)cc1 12402372 SQABKIRDNCSGOY-LJQANCHMSA-N 472.520 4.562 30 50 JJEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3sccc3C)CC2)C1=O 14986983 DDZILDRBQSWCDD-MHZLTWQESA-N 463.647 4.605 30 50 JJEA C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 253533578 NTIQDVXBXGAVJL-UPRLNUCLSA-N 480.649 4.747 30 50 JJEA biogenic CC(=O)C1=C(C)N(Cc2cccs2)[B-](c2ccccc2)(c2ccccc2)N=C1C(F)(F)F 820552684 BHVHDWVPQYTLOT-UHFFFAOYSA-N 453.318 4.687 30 50 JJEA Cc1c(C#N)c(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)n(C[C@H]2CCCO2)c1C 252444448 CWMWMTZTNVXTND-KNQAVFIVSA-N 477.634 4.931 30 50 JJEA CC(=O)[C@@H]1[C@H](c2ccccc2)c2c(C)nc(SCC(=O)Nc3ccc(C)cc3)c(C#N)c2C[C@@]1(C)O 1857795508 RFCZBFYXVXCCCM-LSMIHOHGSA-N 499.636 4.945 30 50 JJEA C[C@H](ON=C(N)c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 2325873522 KHIHWKKCBJZFIG-INIZCTEOSA-N 457.452 4.949 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1Cl)C(=O)[C@]2(NC(=O)C(C)(C)C)C(F)(F)F 2394656 UVZLZTBHRJNENE-QFIPXVFZSA-N 470.919 4.789 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccc(F)c2)nc1C 16730323 TVONMDXWISWXMB-IBGZPJMESA-N 498.507 4.998 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F 19771770 GSZSJTXIOUOUJR-FQEVSTJZSA-N 475.358 4.508 30 50 JJEA COc1ccc(S(=O)(=O)Oc2ccc(/N=C/c3cc(Br)ccc3OC)cc2)cc1 100352027 PCCFWTVZVXAIDQ-OEAKJJBVSA-N 476.348 4.985 30 50 JJEA O=C(Nc1ccc([N+](=O)[O-])cc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576154 JUSFJAPZTQAOEO-QMMMGPOBSA-N 450.160 4.568 30 50 JJEA C=CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)csc1=NS(=O)(=O)c1ccccc1 238881529 ANYYXBFCHWVCAT-UHFFFAOYSA-N 476.579 4.911 30 50 JJEA C=C(Cl)Cn1c(=O)c(CNCC2(N3CCOCC3)CCCCC2)cc2ccc(SC)cc21 299779284 QOVVAUQDVFLFLD-UHFFFAOYSA-N 476.086 4.601 30 50 JJEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(Cl)cc1 12343010 QJOSUGCARVNBQM-SJVIFIHQSA-N 468.888 4.699 30 50 JJEA CC(=O)c1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc([N+](=O)[O-])c1O 13882123 CSKWGASDYFNHEZ-QHCPKHFHSA-N 463.490 4.666 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1I 19313885 BATJAPDJCRSEHB-KSFYIVLOSA-N 499.348 4.826 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5cc(OC)ccc5[nH]c3=O)CC(=O)O4)C2=O)cc1 218007488 SRGOAOFJPZUFAC-JVMMHGLMSA-N 495.487 4.603 30 50 JJEA CN(C)C(=O)N1CC[C@H](/N=C2/Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 1775966928 RVHZFZVJXGIAJF-HNNXBMFYSA-N 465.907 4.810 30 50 JJEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O 4063843 OPMQCOTXSRMOAO-HKWRFOASSA-N 467.547 4.985 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccccc1F 19798442 ZNIJEVKCFFYEBL-BATDWUPUSA-N 491.559 4.918 30 50 JJEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc(Br)c1OCC 20175630 SOAWHQMYDBJAPO-OEAKJJBVSA-N 477.380 4.712 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC 1203961 AJMYLLGMPXRREN-UPCLLVRISA-N 467.949 4.892 30 50 JJEA Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O 252327488 FIMSURPGNXQAAE-BXYLNGANSA-N 463.603 4.615 30 50 JJEA Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)cc1 2531435 UWASNDRSOGMHNC-WPWMEQJKSA-N 458.539 4.988 30 50 JJEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1nccs1 2691337 QIMIUUJULNISOW-UHFFFAOYSA-N 460.635 4.553 30 50 JJEA CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 4067914 NHMRCGDJGXOZOQ-CUNXSJBXSA-N 475.585 4.809 30 50 JJEA COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 8741470 AYHJMQNCWLNOEL-QFIPXVFZSA-N 494.931 4.539 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 9370837 KQYMZCICOQXRCU-XMMPIXPASA-N 459.498 4.712 30 50 JJEA CC(C)OC(=O)C1=C(C(=O)c2ccc(Cl)cc2)N2N=Cc3ccccc3[C@@H]2[C@H]1C(=O)OC(C)C 43191221 ZLGODZPLEBLHQJ-RBBKRZOGSA-N 480.948 4.701 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 1130215 GKBSVRBDWJBDMC-YEJXKQKISA-N 457.910 4.572 30 50 JJEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O 2280593 BNOWUPJMKHRLTB-UYPHOHSBSA-N 462.600 4.563 30 50 JJEA Cn1cc(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(C(=O)NCc2ccco2)n1 2797826 GFNGGWRFFKBLLY-JFLMPSFJSA-N 450.502 4.546 30 50 JJEA CCOC(=O)c1c([C@@]2(C#N)Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)nc2ccccc2c1C 230029661 RUDAYEMHEHFFNO-BKMJKUGQSA-N 456.502 4.615 30 50 JJEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 2953819 KUJRPDUYKGYCCD-XDHOZWIPSA-N 471.918 4.685 30 50 JJEA C=CCOc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 226894773 FAGWXHRYXJSUFW-ZRJLEYOISA-N 450.579 4.567 30 50 JJEA C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OC 651654 KPBIXMUPSBZNFN-MFOYZWKCSA-N 473.279 4.665 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 19638220 NDBXXDZBQSWCQS-QRQCRPRQSA-N 498.373 4.698 30 50 JJEA biogenic,in-vitro CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 19770154 XLRAYDHAZXLXND-UTKZUKDTSA-N 474.395 4.775 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 101181245 IHZRHGIGGBPRHO-AHPZTNMXSA-N 490.600 4.738 30 50 JJEA Cc1nnnn1-c1cc(NC(=O)N[C@@H](CC(F)(F)F)c2ccc(C(F)(F)F)cc2)ccc1F 1875322634 ZLBNRVLKSGHDGE-HNNXBMFYSA-N 476.356 4.944 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC 707901 RWZWCAXNYJWJAX-WAIKUNEKSA-N 467.949 4.892 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 995795 MDDSUEKLFWZIBJ-OSPHWJPCSA-N 465.933 4.993 30 50 JJEA COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1186072 RZSLDOCKYHEUIR-USXRGHEGSA-N 456.454 4.786 30 50 JJEA 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(C(F)(F)F)cc1 169693525 GZDYJSCEGYKXBI-STJTYLQHSA-N 479.495 4.660 30 50 JJEA CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 716992 HWWIQHBGJZJJPS-OWJWWREXSA-N 469.578 4.956 30 50 JJEA C=CCN(c1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O 2880100 VHSCAAPAIDYTPV-UHFFFAOYSA-N 473.447 4.609 30 50 JJEA CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OCCOC)=C(C)NC4=C3C(=O)CCC4)ccc21 6135669 WZDQGHZESJPTAI-AREMUKBSSA-N 458.558 4.972 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccnc2)cc1 19762168 GSLWEEQQKSGXEE-RXFWQSSRSA-N 458.558 4.938 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 19848716 KFJBBIVOKYJZFI-UUOWRZLLSA-N 450.966 4.941 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1 20065355 TYLDWXQJXADATB-JOCHJYFZSA-N 456.970 4.577 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1 263585438 INGGWUPZFNEDJH-MRKHCSQQSA-N 488.492 4.778 30 50 JJEA biogenic N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1ccc(O)cc1 19337689 FJHIYDLMEVNRHD-UHFFFAOYSA-N 465.332 4.517 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(F)c1 239439099 ZKHGGSHMHVVSED-VSUDMRMVSA-N 469.553 4.705 30 50 JJEA N#Cc1cccc(NC(=O)C2CCN(C(=O)NCc3ccccc3Oc3ccccc3)CC2)c1 409612881 NAHPYJSAWKNZMJ-UHFFFAOYSA-N 454.530 4.911 30 50 JJEA CCc1cccc2c(C(=O)[C@H](C#N)C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c[nH]c12 2325729136 XOGMRGNAABIIFS-JOCHJYFZSA-N 477.520 4.851 30 50 JJEA COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1O 1127396 XJBSCNVVCDTKLT-JOCHJYFZSA-N 479.330 4.811 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cc(Br)ccc1OC 2845135 HKNRNDUAZAFPRK-FPTDNZKUSA-N 486.362 4.975 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 8742693 MMWVXGWPQNOHOX-GOSISDBHSA-N 455.923 4.682 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1 20135665 HPPAERXENZHIDA-JOCHJYFZSA-N 499.405 4.544 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc2c(c1)OCO2 1077676 SNASITJJMNGRAI-NPMXOYFQSA-N 451.906 4.603 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 20100451 HJFLDJACWFZCEB-HSZRJFAPSA-N 470.997 4.823 30 50 JJEA N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216292323 MEDXJJDKJNPOLM-FVCGPZGOSA-N 470.954 4.509 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C(F)(F)F)cc1 239433113 XFSTXMVKJPURGL-JBZDTAIVSA-N 491.506 4.804 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2771952 IVRCJMDRLOKCGD-SBUREZEXSA-N 482.558 4.598 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 2772012 VIHZJCWMFKFMPL-HJPURHCSSA-N 451.544 4.792 30 50 JJEA C=CCC(O)(CC=C)[C@@H](CCSC)NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 12292113 CLTXNAGJQHVMHB-JOCHJYFZSA-N 454.661 4.963 30 50 JJEA C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 12342707 SVYJNNFORPKFQI-LICLKQGHSA-N 480.145 4.861 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(-c2ccccc2)cc1 195752936 MNEBSHCWBGSCNJ-DQXHVOOISA-N 473.569 4.918 30 50 JJEA CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253500042 VBLIDSOPUZSKNA-ZBTHPADQSA-N 455.639 4.680 30 50 JJEA biogenic COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1O 1127394 XJBSCNVVCDTKLT-QFIPXVFZSA-N 479.330 4.811 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc([N+](=O)[O-])cc1 1142287 KJDYZMGUYCHZAT-UHFFFAOYSA-N 463.441 4.789 30 50 JJEA N#Cc1c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)sc2c1CCCC2 13372493 RIKJRGPRUNWHJJ-UHFFFAOYSA-N 460.968 4.845 30 50 JJEA C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(CCc2ccccc2F)C3=O)CC1 15002840 KLWUUQPVQMERDF-UHFFFAOYSA-N 499.586 4.551 30 50 JJEA C=CCOc1ccccc1CN(C(=O)CCc1nc(-c2cccnc2)no1)c1ccc2c(c1)OCCO2 1875256448 BVHBNEZPQKGIEA-UHFFFAOYSA-N 498.539 4.634 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2 822065 NLTGOCIIMOJABL-IQMFZBJNSA-N 496.357 4.712 30 50 JJEA CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OC(C)C 1126603 XJXKFMPFTHBWLA-OAQYLSRUSA-N 473.367 4.989 30 50 JJEA CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1Br 16247981 AXIUMDFXLDOILG-JJXNMMKVSA-N 450.333 4.568 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F 19771772 GSZSJTXIOUOUJR-HXUWFJFHSA-N 475.358 4.508 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(Cl)c1 2993548 PDEQFUYNHAKLNK-IQGLISFBSA-N 481.976 4.900 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 9043439 KPJSJRRRAAISTJ-OAQYLSRUSA-N 494.569 4.959 30 50 JJEA C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4cccc([N+](=O)[O-])c4)c3)c2C#N)C1 4641587 ZALBVFCZWMGWPC-CQSZACIVSA-N 496.570 4.706 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 9379682 MKNALJJAPMIVDM-GOSISDBHSA-N 464.743 4.717 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccccc2F)cc1 16267860 FGUHTMIRTVSHEF-QHCPKHFHSA-N 454.542 4.535 30 50 JJEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 9370788 BAKDGDGXXOFOCM-JOCHJYFZSA-N 487.936 4.581 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 13553108 KYVOYVFQEKJTHU-QHCPKHFHSA-N 450.579 4.523 30 50 JJEA O=C1c2ccccc2C(=O)N1C[C@](F)(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F 97976932 DGNOUFPDDDUHDB-NSHDSACASA-N 461.202 4.929 30 50 JJEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1)[C@@H]1C[C@@H]31 245226858 OWAYPNQIKOPQFI-WRNJCDNGSA-N 467.352 4.959 30 50 JJEA CC1=C(C(=O)OCC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 666796 ZKLCXQIXWRJBCH-FNZWTVRRSA-N 459.542 4.976 30 50 JJEA C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)c1ccc(OC)cc1 1066429 KHMDCEYTBMPIFI-UHFFFAOYSA-N 485.009 4.981 30 50 JJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 1176699 LBTJBSYPHMOKDG-NRFANRHFSA-N 452.352 4.759 30 50 JJEA COc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(Br)c1OCc1ccccc1 2742594 GHEWJIFODJGCHX-DHRITJCHSA-N 495.381 4.621 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 2924224 SVEPZXBGWWNPEV-CJAUYULYSA-N 497.975 4.605 30 50 JJEA biogenic,in-vitro CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O 8892181 PGJHASCUPJEITB-HKWRFOASSA-N 493.581 4.632 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC)cc1 16733767 FGSKNJXWZAMURZ-NRFANRHFSA-N 488.378 4.853 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19848168 NAWKOZDWUHCCFG-KCYKTTMJSA-N 467.562 4.971 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccc(OC)cc5[nH]c3=O)CC(=O)O4)C2=O)cc1 217954479 ZWXFZFRCOZFFGI-JVMMHGLMSA-N 495.487 4.603 30 50 JJEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c1 860887 KXEGPJDLDQHHPJ-OAQYLSRUSA-N 450.878 4.535 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1 1213157 RHRZLSZWJLEFGE-BTYIYWSLSA-N 474.941 4.574 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N2CCOCC2)cc1 2844602 SPFKMJUUKTXMJA-JIPXPUAJSA-N 490.575 4.587 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCC3 1146580 RUUHYRALEQAFJL-UHFFFAOYSA-N 476.421 4.626 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 2759193 JGSNIVRYUXLDDQ-VWLOTQADSA-N 465.521 4.944 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1C 9994083 HBDNPNIBNHBXMY-XMMPIXPASA-N 458.489 4.872 30 50 JJEA C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 100310487 AALKORVDBFSTCD-UNUVPQTFSA-N 470.934 4.683 30 50 JJEA COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cc(F)c(F)c(F)c1)C3=O 253412326 QPZOMJTZOGADOS-WXARJGPPSA-N 453.372 4.916 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCN5CCCC[C@H]35)CO4)C2=O)cc1OC 334161274 XZDDNTAMAUXQTH-DXCFXPMLSA-N 490.600 4.736 30 50 JJEA COc1c(O)ccc([C@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-] 696028 YBBIMJGHLRBCQH-HSZRJFAPSA-N 487.512 4.618 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2 1110115 SLNJOVXJMSJUCL-NRFANRHFSA-N 483.307 4.896 30 50 JJEA CCCCOC1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl 2053445 CIAQDSKCNJHJNY-UHFFFAOYSA-N 473.205 4.747 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C 2502103 WLFNOYRMQHQFFK-HXUWFJFHSA-N 474.538 4.886 30 50 JJEA COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1 2519935 LZVFYWHNSXFFPM-ZMOGYAJESA-N 479.341 4.534 30 50 JJEA COc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 19867739 ULAUXFIDTWGAGN-DMJCMNNJSA-N 479.598 4.841 30 50 JJEA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C 252679342 LCQSFBJILFXLLD-BDPSOKNUSA-N 465.638 4.784 30 50 JJEA biogenic COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C1=O)cn2C 263585663 LESCYJHMIOLPMX-RLNKTFTISA-N 467.477 4.950 30 50 JJEA biogenic COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 714666 DLDFBAVIOSLNJB-JOCHJYFZSA-N 482.964 4.620 30 50 JJEA COc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 1151717 WLLFJJGWTWKWDV-DEOSSOPVSA-N 469.578 4.946 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1C 2859313 JDPGZKRTRQWDBM-GOSISDBHSA-N 463.607 4.557 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C 8816952 LARKJCMKOQHKNA-XMMPIXPASA-N 450.579 4.622 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)ccc1OCC(C)C 9008060 XTPOSLGHMWZDSM-JOCHJYFZSA-N 456.608 4.621 30 50 JJEA COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 18114287 LOQPHBQEVJNSSF-WXTAPIANSA-N 469.541 4.992 30 50 JJEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O 13880797 UXUKPZUJUJZYRM-XDHOZWIPSA-N 472.906 4.895 30 50 JJEA C=CCc1ccc(OCCOCCOc2ccc(C)cc2I)c(OC)c1 2985230 BGHSKCXPJUHAGL-UHFFFAOYSA-N 468.331 4.811 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 33834336 HXJHCWJNVLFCEK-WQWSHVPRSA-N 473.569 4.920 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(OC)c1 239030678 CGFOBBSKFYKKAR-CFJRQAHESA-N 481.589 4.574 30 50 JJEA COc1ccc(C(=O)C=CNc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 2049269210 DCFIELGBKQRTCL-UHFFFAOYSA-N 452.532 4.622 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccc(C)c(Cl)c1 9970938 XEKQCPNOJSICMA-UHFFFAOYSA-N 473.942 4.741 30 50 JJEA O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 13193289 YYGXIAMDNODGAK-FQEVSTJZSA-N 478.298 4.930 30 50 JJEA CCCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 35913032 YOEYAEOKPLRTHV-XFEVJDRUSA-N 450.535 4.715 30 50 JJEA CN1C(=O)/C(=C/c2cn(CC(=O)NC3CCCC3)c3ccccc23)S/C1=N\c1ccccc1 225385809 ZSGYZVUERGAECE-YPRVEJFFSA-N 458.587 4.934 30 50 JJEA Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Br)ccc2OCc2ccccc2)n1 1117699 NAHHPNZAFKIIEJ-ZMOGYAJESA-N 465.355 4.613 30 50 JJEA C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 2866983 RIIYCDXYQLLVAF-UHFFFAOYSA-N 484.025 4.955 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)c(OC)c1 253412453 RATUIWPSUWLPFT-HRGKPLJHSA-N 486.476 4.532 30 50 JJEA biogenic COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)O3)C1=O 263586555 VRARHDODVABAEG-UTYYKHSJSA-N 488.492 4.778 30 50 JJEA biogenic C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492545 LCQSFBJILFXLLD-LGMMUFPBSA-N 465.638 4.784 30 50 JJEA C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2cccc(OC)c2o1 1064915 XFPOFSNVAZACFT-UHFFFAOYSA-N 450.476 4.769 30 50 JJEA C[C@@H](NC(=O)[C@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F)c1ccccc1 97950866 SBPOFPFZMBXZAP-XCBNKYQSSA-N 478.233 4.795 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 2772013 VIHZJCWMFKFMPL-QMHKHESXSA-N 451.544 4.792 30 50 JJEA C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 2884436 FHUWSMRBEXPCEW-FQEVSTJZSA-N 451.552 4.792 30 50 JJEA C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Br 9258957 XQBIDDLNZFLGRL-UDWIEESQSA-N 499.386 4.753 30 50 JJEA C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccccc2C)c1 17136216 LYFZYNDCZVULBC-XYGWBWBKSA-N 486.391 4.712 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 626563 PAJOMZBUVDHRHG-LJQANCHMSA-N 478.383 4.719 30 50 JJEA biogenic,in-vitro CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2772060 ULDOTCGJIJWPDP-CJFMBICVSA-N 476.529 4.536 30 50 JJEA C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2csc3c2CCCC3)cc1 20159738 GMDVOEGFLJOSMK-CVKSISIWSA-N 471.579 4.721 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccs2)nc1C 6459122 IZUBOZZUNWIGAI-KRWDZBQOSA-N 480.523 4.829 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O 8916278 AUQYHNDLQUJTSF-UPCLLVRISA-N 497.975 4.988 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc2ccccc12 16286266 AGUQRRUDQWQFKF-NSYGIPOTSA-N 457.526 4.778 30 50 JJEA Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC3=Nc4ccccc4S(=O)(=O)N3)n2)o1 2325853015 AHRNMGLWIKFBEV-UHFFFAOYSA-N 478.477 4.655 30 50 JJEA C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(NC(C)=O)cc1 12379658 JOZDFJBODYENON-UHFFFAOYSA-N 471.586 4.897 30 50 JJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 12614908 SOPTUWBRFUVANA-LJQANCHMSA-N 451.325 4.663 30 50 JJEA C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccoc1C 20296027 GDSVBNWWSGCVAN-CYBMUJFWSA-N 453.593 4.821 30 50 JJEA C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 1061632 BRYAEKPWVVTQOT-UHFFFAOYSA-N 467.551 4.607 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)cc1 2757694 MOLQEUSHGNLMQX-KBMIEXCESA-N 481.976 4.987 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)nc1C 9334530 XHTLOGDTYWYGQB-OAHLLOKOSA-N 474.947 4.736 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)nc1C 631427 YIKRVWACIBSQSG-QGZVFWFLSA-N 486.908 4.814 30 50 JJEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)COc4cccc5ccccc45)[C@H]3C[C@@H]12 252460021 AYWGUJVWIMXXNN-MTGZYXKBSA-N 463.618 4.826 30 50 JJEA biogenic C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1F 1065960 PDURESJIHMSLFL-UHFFFAOYSA-N 491.386 4.984 30 50 JJEA CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(Br)c1O 2863743 QQAUMGMALMUIBO-GOSISDBHSA-N 481.799 4.726 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 6444683 UPQNUZINAFLJOH-FQEVSTJZSA-N 463.559 4.936 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 8858105 ZSWIBVCHJGGEKV-XMMPIXPASA-N 474.513 4.671 30 50 JJEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 9272218 FCPBLPYKWRYHKS-SFHVURJKSA-N 478.726 4.546 30 50 JJEA COc1ccc([C@](C#N)(CCCN2CCc3cc(OC)c(OC)cc3C2)C(C)C)cc1OC 638640 KOAMFTIEPGPZSW-MHZLTWQESA-N 452.595 4.977 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O 9246579 WMPHJDNKUVNDMC-MWTRTKDXSA-N 467.949 4.979 30 50 JJEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4c(C)cc(O)nc4c3)C[C@@H]1C)C2=O 888090394 WMXORKIALPFUCM-WHDAMIPWSA-N 494.931 4.838 30 50 JJEA CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 836112 VUZMQDYNFPBTFX-INIZCTEOSA-N 451.114 4.701 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccccc2c1=O 1077189 UUZBQRVBMPCNQV-OYLFLEFRSA-N 475.928 4.981 30 50 JJEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 6196219 OYKIQUXBEGEYHU-NRFANRHFSA-N 477.542 4.593 30 50 JJEA COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 8415069 ZOLXEKPCYRPUFP-HSZRJFAPSA-N 454.473 4.589 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CC(C)(C)CC2=O)N1 19227890 ZLXPUIUWBLVWNR-FQEVSTJZSA-N 476.367 4.733 30 50 JJEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 24081350 VWLHTCFRIJHAEN-AREMUKBSSA-N 492.616 4.879 30 50 JJEA N#Cc1c(NC(=O)c2ncccc2Cl)n(CCc2ccccc2)c2nc3ccccc3nc12 1875287532 NIELQWBLPUZJNJ-UHFFFAOYSA-N 452.905 5.000 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 909398 JKOMXXWZJUZSHZ-MWTRTKDXSA-N 451.544 4.790 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2coc3ccc(C)cc3c2=O)cc1 8426811 WMMLMDUNFLETSE-AREMUKBSSA-N 485.536 4.821 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)cc1Br 9559971 IQWHAOZDRQWJSY-AAEUAGOBSA-N 462.365 4.532 30 50 JJEA CCc1nc(C)cc(NCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1O 253499358 FOBHGICENKVURL-ZQGOCCMTSA-N 480.649 4.902 30 50 JJEA biogenic C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 1119936 QHPNMOPKGCQXOX-HNNXBMFYSA-N 485.407 4.693 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C 8779316 OBCKEPPINNOBCH-KRWDZBQOSA-N 484.530 4.778 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCN5CCCC[C@@H]35)CO4)C2=O)cc1OC 334161275 XZDDNTAMAUXQTH-KNJVXQARSA-N 490.600 4.736 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 651961 RMQYFQSWFITQQO-OPAMFIHVSA-N 452.894 4.783 30 50 JJEA COc1cc(OC)c([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 716973 IOCYJGBMSWQBGX-HSZRJFAPSA-N 457.567 4.516 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Br)c1 1201469 INUUMZCIZLRCSL-UZUQRXQVSA-N 482.374 4.992 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2826418 QUZWRYNAKDVDGZ-ZHRRBRCNSA-N 452.532 4.971 30 50 JJEA COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cccc(OC)c3O)n2)cc1OC 8927101 IWTXKVTTWSWXMK-JVWAILMASA-N 456.502 4.988 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)o1 9805136 RJYGVXXKPGUNPU-GYCJOSAFSA-N 455.938 4.793 30 50 JJEA N#Cc1c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2 229967506 XZNBMIFJAYRVKG-YTFSRNRJSA-N 455.539 4.550 30 50 JJEA CC(C)(C)c1ccc(C(=O)N=C2SC3=C(CCCC3)/C2=C(/O)N[C@@H]2CCS(=O)(=O)C2)cc1 334158361 JAHSKHOHSMZPAM-MJGOZRSPSA-N 474.648 4.644 30 50 JJEA CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl 2585012 UBMRWLFBXGLTKG-AFUMVMLFSA-N 493.368 4.924 30 50 JJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 8413508 UINOOXZLTWGXGH-OAQYLSRUSA-N 452.352 4.759 30 50 JJEA O=C(/C=C/c1ccccc1)N[C@@H](N=C(S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 8686774 CZEUXLLHWHUTFN-CEUCYRDJSA-N 472.781 4.608 30 50 JJEA aggregator C=CCn1c(CNC(=O)Cc2c(C)nn(-c3ccccc3)c2C)nnc1SCc1cccc(C)c1 12041568 VPPKFOYMKLAFHK-UHFFFAOYSA-N 486.645 4.726 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 1148989 PUYATZHSSAFLMO-FKIZINRSSA-N 459.951 4.650 30 50 JJEA C#CCCC1(CCSc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CCCC)N=N1 2325899402 BVWRYFIZRGAYFR-UHFFFAOYSA-N 461.657 4.925 30 50 JJEA C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc3c(c2c1=O)CCCC3 1802737 OQWZARREKXNRJN-UHFFFAOYSA-N 471.648 4.563 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O 8854615 BCQQJXXGBPCTBW-BXKMTCNYSA-N 467.949 4.979 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OC)c3)CC(=O)O4)C2=O)cc1 217887597 XGOOWNRPQIECKB-PAEMTNLTSA-N 458.466 4.770 30 50 JJEA biogenic CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Br)ccc3N12 230062104 FEODITZITUFLNP-AIFLQVKLSA-N 496.380 4.566 30 50 JJEA C/C(=N\Nc1ccc2ccccc2n1)c1ccc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)cc1 1875255298 IRMSYGJQMFZYMP-VJLPIKFPSA-N 464.529 4.832 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 8440549 YHMWYAYVJPFJPP-HXUWFJFHSA-N 462.329 4.783 30 50 JJEA C=CCN(CC=C)Cc1ccc2c(NC(=O)[C@@H](OC)c3ccccc3)c(C(=O)OC)sc2n1 11786977 SLVVNPWLDANBIJ-NRFANRHFSA-N 465.575 4.583 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1 217978046 STLMBDVGZHDIRL-CVHFWEDTSA-N 458.466 4.770 30 50 JJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 1130219 GKBSVRBDWJBDMC-ASSNKEHSSA-N 457.910 4.572 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c(C)c1 9271833 KVOXYABNNIEJRH-QFIPXVFZSA-N 493.357 4.940 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(O)cc2)cc1 16805340 DKOUKPOHVFHLPC-HXUWFJFHSA-N 465.531 4.514 30 50 JJEA O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253623741 JKHRTOXQUGTEGT-HUTJOEHLSA-N 493.471 4.769 30 50 JJEA biogenic COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1OC(C)=O 1122737 MXEFXCPXXOGBIV-QFIPXVFZSA-N 473.529 4.712 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 8779972 SVCMSEFWIGQAAL-AREMUKBSSA-N 485.536 4.692 30 50 JJEA Cc1cc(Br)c2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3C)NC1=O)C(=O)N2 100986958 NMKVFRILODTWPF-PEZBUJJGSA-N 462.756 4.933 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 19760863 GQPKQMMTUQDVGD-JIPXPUAJSA-N 473.569 4.956 30 50 JJEA C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2ccc(OC)cc2)SC1=S 22257509 MBGZZCWHHPUJSL-LTGZKZEYSA-N 471.600 4.939 30 50 JJEA CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 4067916 NHMRCGDJGXOZOQ-AMGIVPHBSA-N 475.585 4.809 30 50 JJEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3cc4ccccc4[nH]3)CC2)C1=O 14983142 UFZIGESBCAFMKQ-SSEXGKCCSA-N 482.628 4.717 30 50 JJEA CC1(C)Cc2cc(S(=O)(=O)N[C@H](c3ccc(Cl)cc3)c3cccc(C#N)c3)ccc2NC1=O 2325862266 ODKPHJCMEBEEJL-HSZRJFAPSA-N 479.989 4.800 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1Cl 13123416 KXKJTEBPCLARJG-HXUWFJFHSA-N 471.966 4.665 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2Cl)NC1=O)Nc1ccccc1 16115497 GQTHYXOMWDKFLD-TVYAFPLLSA-N 492.988 4.869 30 50 JJEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1OCCc1ccc2c(c1)CCO2 217986418 MRQOQDNOCCOCKW-HSZRJFAPSA-N 498.531 4.781 30 50 JJEA biogenic COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OC)c3OC)CC(=O)O4)C2=O)cc1 263586565 VUYYPQSFQIJXGK-UUMRFZBWSA-N 486.476 4.548 30 50 JJEA biogenic COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c1 860886 KXEGPJDLDQHHPJ-NRFANRHFSA-N 450.878 4.535 30 50 JJEA C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C1=O 1166909 MDRUYVARRGSFQJ-VXLYETTFSA-N 476.323 4.845 30 50 JJEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Br)cc1 1177803 QVJFFEKCDOKTSY-ZVHZXABRSA-N 489.391 4.658 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cc(Br)ccc1O 2851712 VHPGGVIQMLUFKL-UHFFFAOYSA-N 499.312 4.747 30 50 JJEA C=CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S 13648164 GFOFGNDVBZWAAX-ATVHPVEESA-N 451.598 4.541 30 50 JJEA Cc1cccc(Nc2nc(N/N=C/c3ccccc3[N+](=O)[O-])nc(N3CCC(C)CC3)n2)c1C 16675720 ZOYGTFGWTPTOBB-MFKUBSTISA-N 460.542 4.823 30 50 JJEA COc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(F)cc3)NCc3ccccc3)C2=O)cc1 22109170 RMRWUTSHZCZXJD-JOCHJYFZSA-N 463.534 4.677 30 50 JJEA C=C[C@](C)(C[C@@H]1O[C@@H](C#N)[C@@]23C(=O)CC[C@@H]2CC[C@@H](C)[C@@]13C)OS(=O)(=O)c1ccc(C)cc1 71786312 AZMSCFZMIXAZQB-JXDPLCQUSA-N 471.619 4.728 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 714075 KRIXBCGDNOAJMX-FQEVSTJZSA-N 451.954 4.715 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Br 659094 UUQIBFQUDWRNPT-WAIKUNEKSA-N 482.374 4.992 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccncc1 20065130 FIYRKZPDKIWVRV-MHZLTWQESA-N 499.611 4.889 30 50 JJEA C=C(Cl)COc1cc(CN(C(=O)c2ccc3ccccc3n2)[C@H]2CCCCNC2=O)ccc1OC 14980787 RTBKSTNCWDWBSI-QHCPKHFHSA-N 493.991 4.686 30 50 JJEA N#Cc1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 238950429 XZNBMIFJAYRVKG-DNVJHFABSA-N 455.539 4.550 30 50 JJEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492544 LCQSFBJILFXLLD-JYTLHYFWSA-N 465.638 4.784 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 1080398 ROFZEPMPNNODQE-DEOSSOPVSA-N 460.530 4.985 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)cc1 1155300 LVTSMYGDUCMPBF-IBGZPJMESA-N 496.516 4.559 30 50 JJEA COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 2775780 JZTJBUKECMNUDK-RUZDIDTESA-N 477.557 4.627 30 50 JJEA C=CCN(CC=C)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c12 11784863 IVISELNHXILADN-JOCHJYFZSA-N 450.583 4.758 30 50 JJEA C=C(Cl)COc1nc2cc(SC)ccc2cc1CNC[C@H](c1cccnc1)N1CCOCC1 23362369 DBIFGRNOLYNYLN-XMMPIXPASA-N 485.053 4.646 30 50 JJEA N#Cc1ccc(Oc2ccc(NC(=O)NCc3nc(-c4cccc(Br)c4)no3)cn2)cc1 1875321137 VUFDEMJOQFVSEL-UHFFFAOYSA-N 491.305 4.880 30 50 JJEA N#Cc1cccc(CS(=O)(=O)NC(=O)c2cccc(CSc3ccc(Cl)cc3)c2)c1 2325729829 MHEVSBAPVORQBT-UHFFFAOYSA-N 456.976 4.764 30 50 JJEA O=C(Cc1ccccc1)ON[C@H](Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3137399 OKMYYXDSHIQSOJ-HNNXBMFYSA-N 452.563 4.848 30 50 JJEA C=CCOc1ccccc1CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCc1cccnc1 11967813 KJUDHJISAWVDNS-RDGATRHJSA-N 499.640 4.574 30 50 JJEA C=C(Cl)CSc1nnc(CCNC(=O)/C=C/c2cccc(F)c2)n1-c1ccc(F)cc1 12162927 IYVZFJAZPLWKNM-BJMVGYQFSA-N 460.937 4.762 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1F 16805194 YCJBWHSZYJQQMF-OAQYLSRUSA-N 497.320 4.770 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(Cl)c1 2993551 PDEQFUYNHAKLNK-BVZFJXPGSA-N 481.976 4.900 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Br)cc1 19787593 DFGFARFRGMTMON-WIJYMUHASA-N 483.406 4.769 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 659229 NCVKOWLYHXVRQM-RUZDIDTESA-N 459.542 4.805 30 50 JJEA C=CCn1c(SCCOc2cc(C)ccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCCC3 1771876 MQUCJNDDHHAPFZ-UHFFFAOYSA-N 457.577 4.911 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 2185588 HZKQVAHJSCUXRU-HSZRJFAPSA-N 487.618 4.521 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)nc1C 8433163 ONESZNNZOALIDQ-FQEVSTJZSA-N 490.537 4.586 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 8997015 ZUIZRKXSGWQGLB-QHCPKHFHSA-N 479.964 4.992 30 50 JJEA C=C(COCc1ccc(OC)cc1)C[C@H](C)CC(=O)N1[C@@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 216541138 BUNBSIBMJOJMDR-AIDKRYDESA-N 475.651 4.551 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 100134851 ABEGTQXUQVCJAG-JLCFBVMHSA-N 498.557 4.685 30 50 JJEA N#CCc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 983509 FIVYGLAKVSAOIK-UHFFFAOYSA-N 474.369 4.893 30 50 JJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2cccs2)cc1OC 8430357 NPSVEBMPSUJKIU-GYCJOSAFSA-N 453.560 4.690 30 50 JJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@@H](OCSC)C[C@@]21C 254396058 HJAGJZNFVJYWMX-BEQZQCNLSA-N 456.604 4.719 30 50 JJEA CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(C)nc(SCC(=O)Nc3ccc(C)cc3)c(C#N)c2C[C@@]1(C)O 1857795510 RFCZBFYXVXCCCM-YIKNKFAXSA-N 499.636 4.945 30 50 JJEA N#Cc1c(SCC(=O)Nc2ccccc2F)nsc1SCC(=O)Nc1ccccc1F 2383734 NOQSHQYBKHDJTD-UHFFFAOYSA-N 476.555 4.755 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)cc1 2771820 LASBGKBDWOMFHS-KBMIEXCESA-N 495.597 4.615 30 50 JJEA C=CCC(O)(CC=C)[C@H](CCSC)NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 8722779 CLTXNAGJQHVMHB-QFIPXVFZSA-N 454.661 4.963 30 50 JJEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 16156189 UDITWUJJQIOHSG-HSZRJFAPSA-N 478.936 4.558 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 1201487 FGHMVIQHOAFHHR-IQMFZBJNSA-N 451.906 4.603 30 50 JJEA CN(C)c1ccnc(SCc2c(C#N)c(N)c(C(=O)c3ccccc3)n2-c2ccccc2)c1C#N 19781567 UEQJALZQJROIKW-UHFFFAOYSA-N 478.581 4.787 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2 1110116 SLNJOVXJMSJUCL-OAQYLSRUSA-N 483.307 4.896 30 50 JJEA C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccn3)c(OC)c2)SC1=S 6395980 XRAIHVFMHNAKLQ-GZTJUZNOSA-N 477.405 4.819 30 50 JJEA Oc1c(Br)cc(Br)cc1/C=N/Nc1nnc(Cl)c2ccccc12 13800803 HERTXHNRYCWNOS-FBCYGCLPSA-N 456.525 4.960 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 19771080 OBJLGBIWIQHYBL-IVZQSRNASA-N 452.894 4.783 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 22022778 DLHWEMZNPWNTIU-FQEVSTJZSA-N 467.547 4.637 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C 24081344 RMSMINPNFYDSIY-HSZRJFAPSA-N 470.997 4.967 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)cc1 218093155 GKLLNJBWYYSEND-DOUQRPAJSA-N 465.461 4.594 30 50 JJEA biogenic O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO 1772768833 MTOQNLGMTJOJOF-UHFFFAOYSA-N 450.330 4.533 30 50 JJEA C=CCn1c(SCCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9262835 MJFDNDKEACSJAY-QFIPXVFZSA-N 463.607 4.712 30 50 JJEA C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccccc1 71770397 KYCCZIHTLYZNFV-ICYQPLDFSA-N 462.586 4.842 30 50 JJEA C[C@H](Nc1ncc(C(=O)N2CCN(c3c(C#N)cnc4ccccc34)CC2)cc1Cl)c1cccnc1 1875252728 JGZNBNJIGYLTLS-SFHVURJKSA-N 497.990 4.685 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 797796 MMTPLBSTSLYJGR-QFIPXVFZSA-N 472.453 4.605 30 50 JJEA CC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 1124221 PERPVQNKHWGHRQ-UHFFFAOYSA-N 473.554 4.971 30 50 JJEA CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12 8590061 IKSWBIGJQVISFW-LJQANCHMSA-N 454.320 4.589 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)nc1C 1155151 NDVCPBZDBHZYHE-IBGZPJMESA-N 496.516 4.559 30 50 JJEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 4303131 SCZWLHUXUPQTME-MFKUBSTISA-N 458.967 4.939 30 50 JJEA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 12364917 FEODITZITUFLNP-VWEIPLKFSA-N 496.380 4.566 30 50 JJEA CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20231250 VFNZZBBCNKONJB-QFIPXVFZSA-N 456.970 4.657 30 50 JJEA C=C[C@](C)(C[C@@H]1O[C@H](C#N)[C@@]23C(=O)CC[C@@H]2CC[C@@H](C)[C@@]13C)OS(=O)(=O)c1ccc(C)cc1 71786314 AZMSCFZMIXAZQB-AKZFMRSJSA-N 471.619 4.728 30 50 JJEA C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3 827379 QQBDUJZJDXEIKA-UHFFFAOYSA-N 456.589 4.515 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 19536463 XLOCHZQJWJRRFI-JOCHJYFZSA-N 469.578 4.802 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 19770447 OXEITCSEXPPNOJ-WAIKUNEKSA-N 467.949 4.979 30 50 JJEA COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3ccc4c(c31)OC(=C(C)C)C4=O)c(=O)n2CC(C)C 217771474 BZNBNPCADSGRPS-IBGZPJMESA-N 473.525 4.976 30 50 JJEA biogenic CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(C)nc(SCC(=O)Nc3ccc(C)cc3)c(C#N)c2C[C@]1(C)O 1857795507 RFCZBFYXVXCCCM-GKRYNVPLSA-N 499.636 4.945 30 50 JJEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCc1nc(-c2c(F)cccc2Cl)no1 218497167 LLOGHKQOZXKCRU-UHFFFAOYSA-N 495.967 4.797 30 50 JJEA O=C(/C=C/c1ccccc1)N[C@H](/N=C(\S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 8686770 CZEUXLLHWHUTFN-SCBHQAGPSA-N 472.781 4.608 30 50 JJEA aggregator C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 217981808 XWRFXMWLTYXCAK-JOCHJYFZSA-N 475.541 4.510 30 50 JJEA biogenic COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccc(O)c(OC)c3)CC(=O)O4)C1=O)cn2C 263585436 IMXVKQPCVHDWRW-VGHSNCDSSA-N 497.503 4.958 30 50 JJEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)s1 4767117 WLIQMUJDCKXAOQ-MCVWCKRISA-N 457.592 4.545 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C 9066656 MZKATHBNRAOUQW-GOSISDBHSA-N 466.515 4.621 30 50 JJEA C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1 1875386873 BNAGYCBNPOVAEF-DEOSSOPVSA-N 496.464 4.730 30 50 JJEA COc1cc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 688479 YVDHHRLKHQMRKK-XMMPIXPASA-N 491.588 4.659 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)cc1O 253412814 SDBKUPALWXFUDR-BTMMFNIDSA-N 467.477 4.950 30 50 JJEA biogenic CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1 1213150 RHRZLSZWJLEFGE-YCRPNKLZSA-N 474.941 4.574 30 50 JJEA COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)[nH]c2ccccc12 8671597 KGMHUQFANVKPAU-ZVHZXABRSA-N 479.518 4.640 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@H]3c2ccccn2)cc1 16265760 XIMCWDBPAISFMV-PIIWDFAUSA-N 480.568 4.794 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1 1202011 YELOTMMJZVEGPC-RUZDIDTESA-N 475.541 4.771 30 50 JJEA CCOc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 8413955 JHXAZAQEGNAREI-QFIPXVFZSA-N 482.378 4.849 30 50 JJEA Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8996481 JEJJUBOYYSCMKT-OAQYLSRUSA-N 480.362 4.623 30 50 JJEA CC(C)=C1[C@H]2CC[C@H]1[C@]13O[C@@]21[C@H]1C[C@H]3C(S(=O)(=O)c2ccccc2)=C1S(=O)(=O)c1ccccc1 257357251 MVZKJVWGXMUWKQ-YTKMGQJJSA-N 494.634 4.680 30 50 JJEA O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc(N2CCOCC2)c(Cl)c1 2971711 FCIVIQDVGOAENW-UHFFFAOYSA-N 486.771 4.769 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(Br)cc1 19787591 DFGFARFRGMTMON-VOCPSOEZSA-N 483.406 4.769 30 50 JJEA C[C@]12C=CC(=NOCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 253533262 FOAOFOHWDMBDQV-NXAZGPFGSA-N 492.660 4.913 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccccc2Br)o1 2770001 RIOPDYXERRETCN-JOCHJYFZSA-N 472.335 4.762 30 50 JJEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 100134574 FCZUMFGIYJCRLU-KOSHJBKYSA-N 467.587 4.784 30 50 JJEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 105247864 LJLBDQCPPXQDBA-CYWGXJPHSA-N 471.340 4.722 30 50 JJEA C#Cc1ccc(C(=O)NCCC[C@H](NC(=O)c2c(O)nc3ccccc3c2C)c2ccccc2)cc1 2325875736 ARCRHZGAIRJPDR-VWLOTQADSA-N 477.564 4.911 30 50 JJEA C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 12343884 YTPCUOBZUPDMAT-GDNBJRDFSA-N 450.800 4.590 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16731222 NHPUDFRBIYEIQD-XMMPIXPASA-N 476.504 4.797 30 50 JJEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 95011317 BEZPAWQORRKRFE-HXUWFJFHSA-N 456.329 4.859 30 50 JJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@]12C 253533744 QNQACIGXQHKRNE-AJWSMQCOSA-N 480.653 4.609 30 50 JJEA biogenic COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)cc1 263586848 YPCAPZSMKRFBNT-BRTCBXNNSA-N 486.476 4.548 30 50 JJEA biogenic COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 844139 ZSEWZSVAHQISNH-AREMUKBSSA-N 489.568 4.968 30 50 JJEA Cc1nnc(SCc2cc(O)nc(/N=C(\N)Nc3ccccc3Sc3ccccc3)n2)s1 18208166 LPCJDZSCOSAQOO-UHFFFAOYSA-N 481.632 4.844 30 50 JJEA CCCc1cc(N2CCN(Cc3ccc(OC)c(F)c3)CC2)n2c(nc3ccccc32)c1C#N 19808304 GTXHAWCXBFLMGB-UHFFFAOYSA-N 457.553 4.782 30 50 JJEA Cc1ccc(S(=O)(=O)/N=C(\Nc2ccccc2I)c2ccc(F)cc2)cc1 16319462 QDEMOKFJSRIHEW-UHFFFAOYSA-N 494.329 4.986 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc3c(c2)OCO3)cc1 19938732 KGBHFGQYIKDZNU-DCFHFQCYSA-N 489.568 4.985 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 263584903 BYXCAUHQDAOTDI-PAEMTNLTSA-N 494.455 4.637 30 50 JJEA biogenic C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9260479 UZMAYOUJSLKABC-HSZRJFAPSA-N 477.634 4.884 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc2c(c1)OCO2 2731828 DRABEIVYPHNGCU-GKVSMKOHSA-N 495.959 4.620 30 50 JJEA CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(F)cc1 12417108 BLWBGMVGJHDPLN-VKEPEHDUSA-N 457.861 4.584 30 50 JJEA COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 16293987 IDXCAPLAYWCKBN-QFIPXVFZSA-N 477.517 4.552 30 50 JJEA COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1 1069604 JNRXLZPSPKIVDT-BCHFMIIMSA-N 456.498 4.987 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1456153 GMKQRRPEWIXIEP-BVZFJXPGSA-N 477.557 4.637 30 50 JJEA NC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1 4283377 DDUWPFILJSQKCA-RPPGKUMJSA-N 488.352 4.599 30 50 JJEA O=C(C[C@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccc(Cl)cc1Cl 12629030 LTRBQUHTXFRFLV-CVLFLDGLSA-N 461.374 4.650 30 50 JJEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OCC)cc1 2531921 NADSYUBZYXFPGI-OVVQPSECSA-N 496.585 4.714 30 50 JJEA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)NC2CCCCC2)cc1 2544104 OJLFFLWOZUSFCV-ZVHZXABRSA-N 490.423 4.808 30 50 JJEA COc1cc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 15836384 XPXKSNHOCDXLMT-HSZRJFAPSA-N 450.510 4.783 30 50 JJEA COc1cc(Br)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 19827715 SKPWHRBHUFFGNM-QFIPXVFZSA-N 490.394 4.920 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 35828721 BFZOJDRTCXLUCG-PNLZDCPESA-N 455.601 4.893 30 50 JJEA CC(C)[C@H]1CCc2c(sc(NC(=O)C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)c2C#N)C1 2325879052 GHBGTOQIKSZSTN-KRWDZBQOSA-N 475.618 4.602 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 651964 RMQYFQSWFITQQO-ZHRRBRCNSA-N 452.894 4.783 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 8987698 MBMZDHXLGXVAOS-XMMPIXPASA-N 495.576 4.612 30 50 JJEA O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)cc2)C2=C1CCCC2=O 19913903 KBCOSBNKAZWTAL-UHFFFAOYSA-N 457.526 4.764 30 50 JJEA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492546 LCQSFBJILFXLLD-YBBVAANLSA-N 465.638 4.784 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cc(Br)ccc1OC 2845137 HKNRNDUAZAFPRK-PEBXRYMYSA-N 486.362 4.975 30 50 JJEA O=C(C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccc(Cl)cc1Cl 9805354 LTRBQUHTXFRFLV-PMFZIYJTSA-N 461.374 4.650 30 50 JJEA COc1cccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1OC 15799770 BGLMZTYFXLQREZ-JOCHJYFZSA-N 475.570 4.920 30 50 JJEA CCN/C(=N\c1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 17723127 LINGMGDNEVBCMY-GOSISDBHSA-N 476.396 4.510 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc3c(c2)OCO3)cc1 19938735 KGBHFGQYIKDZNU-NFQMXDRXSA-N 489.568 4.985 30 50 JJEA O=C1CCCC2=C1C(c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1)C1=C(CCCC1=O)N2 20232632 SNAHOAMRIXYDPK-UHFFFAOYSA-N 483.973 4.809 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 229948327 CLBJMXQBANXGIU-SZEHJLNQSA-N 491.559 4.918 30 50 JJEA COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O 253406727 JDZNIBBPIKFGIO-SYERDGIWSA-N 489.480 4.524 30 50 JJEA biogenic CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br 716977 SDIXCMQCDFABQU-GTJPDFRWSA-N 478.383 4.776 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1cccs1 1152189 YTFQSSCJKLUBAS-DFXHWTJYSA-N 479.598 4.841 30 50 JJEA COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191886 QCOVOAYRBCLSCG-BIBXISHDSA-N 485.915 4.671 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 2758300 JDCJIWUJHOJBOU-UQBPGWFLSA-N 476.529 4.536 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1 2776466 ZKMROPGILFYCIK-MHZLTWQESA-N 491.584 4.822 30 50 JJEA C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 4163937 QNZZOZWKTXECKV-VWLOTQADSA-N 472.545 4.684 30 50 JJEA O=C1C[C@@H](S/C(=N/c2ccccc2)NCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(Cl)cc1 18044603 LZSJVTYTZHBUJH-JOCHJYFZSA-N 493.972 4.911 30 50 JJEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccccc3Cl)c(Br)c1)[C@H]1C=C[C@H]2C1 101708261 GKSNIWQIRJUHDG-VAKBJYOESA-N 485.765 4.823 30 50 JJEA CCCCCCCCC[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 252460733 HULQLTYDKCDRDQ-KKZHPBKJSA-N 453.691 4.820 30 50 JJEA biogenic N#Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(F)c1 2881317 OKUYPNHDDRRKNN-UHFFFAOYSA-N 462.912 4.565 30 50 JJEA CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 8741017 AXWFOEGJEISEGE-VWLOTQADSA-N 488.540 4.752 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2OC)nc1C 8779318 IXWYIDJVJOPHGR-SFHVURJKSA-N 496.566 4.647 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 16116085 OXYKHBLMBYPZCW-XMMPIXPASA-N 487.512 4.866 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2cccs2)nc1C 16275872 WDPBZXKEZRWQOW-KRWDZBQOSA-N 468.556 4.699 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1C 9233615 ICACSRYACSATJD-QFIPXVFZSA-N 493.357 4.940 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(Br)cc1OC(C)C 13914514 ITMRTZACNHYEJG-OAQYLSRUSA-N 478.383 4.776 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(Br)cc1OC(C)C 13914516 ITMRTZACNHYEJG-NRFANRHFSA-N 478.383 4.776 30 50 JJEA COC(=O)c1cccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1 142261274 VAZNEHLGJGSQEL-MHZLTWQESA-N 452.595 4.862 30 50 JJEA investigational COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccc(OC)c1OC)C3=O 217942279 XINIGAYXDCALLK-QLTNSANVSA-N 458.466 4.770 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(O)c(OC)c1 1155822 ZZWKKSVZNFCQST-CMJOXMDJSA-N 453.922 4.589 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)s1 4767120 WLIQMUJDCKXAOQ-JMGHSTIFSA-N 457.592 4.545 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1 9240331 JWQRTMJGIJYHAC-OAQYLSRUSA-N 463.331 4.931 30 50 JJEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc(=O)c1[C@@H]2c1cccnc1 12384456 UTLJLQSPGIIHGQ-LJQANCHMSA-N 489.557 4.566 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccccc2F)nc1C 16730500 AAAWDJICWPEWJQ-SFHVURJKSA-N 484.480 4.608 30 50 JJEA C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2cccc(Br)c2)cc1 2085869 UASNFXAQHGKZFJ-QFIPXVFZSA-N 478.346 4.925 30 50 JJEA CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1[N+](=O)[O-] 2825234 QUMKUKDDJUKFJD-WJDWOHSUSA-N 458.517 4.823 30 50 JJEA CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(Cl)c1OCC(=O)O 13915173 QNHWSWFGEUUIQN-CXUHLZMHSA-N 467.330 4.747 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(Cl)c2)NC1=O)Nc1ccccc1 16115735 IRCZTUQGTIRYDM-QYJQOTDOSA-N 492.988 4.869 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 35828718 BFZOJDRTCXLUCG-HOIFWPIMSA-N 455.601 4.893 30 50 JJEA C[C@]12CC/C(=N/OCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253533823 NTIQDVXBXGAVJL-HRKCMGSJSA-N 480.649 4.747 30 50 JJEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2coc4ccccc4c2=O)CC(=O)O3)C1=O 263585146 FOJOBXYGSSCTEG-OMMIQNFISA-N 466.445 4.859 30 50 JJEA biogenic C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc3c(c2c1=O)CCCC3 628563 RSOVKQRSEMDJBO-UHFFFAOYSA-N 455.605 4.652 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)cc2OC)C4=O)cc1 218065057 NUVFVGKJFZEAQZ-QVHMZZSFSA-N 488.492 4.778 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccs1 239235761 WQEADQAEOHSGQV-OSGPJOMKSA-N 457.592 4.627 30 50 JJEA COC(=O)COc1ccc(Cl)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 1145984 DDTRGXMBYVIAAF-XMMPIXPASA-N 492.984 4.705 30 50 JJEA COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCCCC(=O)O 6459047 BXQKVUIKHKQXNZ-OAQYLSRUSA-N 457.910 4.572 30 50 JJEA CC(C)CC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 8672770 ACCZQFYCWSMYTA-HNNXBMFYSA-N 467.875 4.644 30 50 JJEA aggregator CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 8817803 FWSRHDZKYBIHBL-JOCHJYFZSA-N 459.458 4.560 30 50 JJEA COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1 8857196 PXRKJYMTAKRFJV-QHCPKHFHSA-N 493.899 4.595 30 50 JJEA C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc1OC 13942731 PNKCCPVZJMHENP-YXHWSSDLSA-N 491.569 4.667 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc3c(c2)OCO3)cc1 19938734 KGBHFGQYIKDZNU-CCLHPLFOSA-N 489.568 4.985 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(Cl)cc1 239173767 OPWQPYNFLDJXTE-PRPYNDMISA-N 471.981 4.829 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C)cc2)nc1C 1153175 GHAMYILYWHTIJG-GOSISDBHSA-N 466.515 4.621 30 50 JJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccncc4)n[nH]3)c2C#N)C1 2264874 RNEWNLGZYVMKDT-CQSZACIVSA-N 452.609 4.682 30 50 JJEA C=CCn1c(SCC(=O)NCCc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O 1100424 ADCRAAYBZTZLIS-UHFFFAOYSA-N 465.600 4.663 30 50 JJEA Clc1cccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)c1 8872336 CFSWEKOVCAZFGH-WGOQTCKBSA-N 475.940 4.811 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1C 9019721 URBLPHXINOZCFX-XMMPIXPASA-N 457.530 4.742 30 50 JJEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1c(OC)ccc3ccccc13)C2 14740929 GWLZSUJMSJRUSH-OAQYLSRUSA-N 458.606 4.504 30 50 JJEA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 19770373 IRZBQLBKDIJUTD-IBVKSMDESA-N 461.558 4.962 30 50 JJEA C=CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 19794366 XHKLSMVEUWRKEA-HXUWFJFHSA-N 496.357 4.764 30 50 JJEA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 137908967 GRHRDDLVMYFUJB-RBZQAINGSA-N 485.565 4.558 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)CCc1ccccc1)C(F)(F)F 2869199 NWCCLUMHSFPUHJ-AREMUKBSSA-N 484.518 4.722 30 50 JJEA COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC 8922083 ZDBSFGAAMPNFHR-XCVCLJGOSA-N 451.406 4.866 30 50 JJEA Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8996482 JEJJUBOYYSCMKT-NRFANRHFSA-N 480.362 4.623 30 50 JJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1F 20326212 MVCDJBFNXXJNBX-QHCPKHFHSA-N 480.536 4.891 30 50 JJEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4cc[nH]c4c3)C[C@H]1C)C2=O 824567111 LUSUNPFDGRNCFJ-YYUOZPCZSA-N 452.894 4.757 30 50 JJEA biogenic Cc1ccc(S(=O)(=O)Oc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)cc1 2168816 LWKINYUQUFYQLO-UHFFFAOYSA-N 477.582 4.806 30 50 JJEA C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(OC)c1)Nc1ccccc1-2 2978291 WVPIARZCEUXXGG-SFHVURJKSA-N 473.352 4.797 30 50 JJEA C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 13204928 SUAQRVNHWYDGSU-KOEQRZSOSA-N 476.561 4.874 30 50 JJEA COc1ccc(C(=O)Nc2cccc(/C(C)=N\NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)cc1 20568753 VXFCORFWHHJOBO-WGARJPEWSA-N 492.384 4.957 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)c(C)c1 22275872 GQGXFVBCPGPDBK-RUZDIDTESA-N 480.605 4.713 30 50 JJEA C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1ccc(Cl)cc1 2877637 NYPADRPMSAJDPQ-UHFFFAOYSA-N 469.998 4.592 30 50 JJEA COc1cc(/C=C2\SC(=S)N(/N=C/c3cc(OC)c(O)cc3Cl)C2=O)c(Cl)cc1O 15015723 DSLWNXGZJGUNFS-OCGTYUBOSA-N 485.370 4.657 30 50 JJEA COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnn3C(C)C)CC(=O)O4)C2=O)cc(OC)c1OC 263585139 FNDTZZIWWYSDAH-GTNUZRKBSA-N 490.512 4.547 30 50 JJEA biogenic COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 1058768 HBOXNKQAOLOOLZ-LJQANCHMSA-N 471.479 4.691 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 2758127 GZOHCOOEEXPHIM-BCHFMIIMSA-N 479.548 4.776 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1 2867985 BGVJWEOLVHNTKM-KOSHJBKYSA-N 467.587 4.698 30 50 JJEA CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(OC)cc1 12410985 OASSZEVBXSLMFG-DHRITJCHSA-N 450.564 4.694 30 50 JJEA C=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(Cc2ccc3c(c2)OCO3)CC1 14991352 KPRFWAJNESZJDZ-UHFFFAOYSA-N 483.682 4.541 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 659233 NCVKOWLYHXVRQM-VWLOTQADSA-N 459.542 4.805 30 50 JJEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC 18116267 PEMIHEQZQFRLGY-XMMPIXPASA-N 450.535 4.875 30 50 JJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N2CCOCC2)cc1 20323384 SPFKMJUUKTXMJA-ZBLYBZFDSA-N 490.575 4.587 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 1170670 DXULIUZREVMSPB-XMMPIXPASA-N 482.492 4.915 30 50 JJEA C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 2842936 HLNXVRXOMNVCJW-FQEVSTJZSA-N 488.521 4.659 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1 19867107 VRJAHTKDAAZNJA-HTAPYJJXSA-N 452.348 4.984 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@H]2c1cccs1 239433927 YTFQSSCJKLUBAS-CUAXAMRHSA-N 479.598 4.841 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC 9472406 UTHGVGKNBCKVNS-HSZRJFAPSA-N 465.477 4.913 30 50 JJEA Cn1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)c2ccccc21 253414536 XSYVZALYAVMGEC-NVAXRVGSSA-N 465.461 4.934 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(OC)cc1 1148979 RQXILAXGWDOEOO-UHFFFAOYSA-N 459.369 4.633 30 50 JJEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 2788516 CSOPWWZXQOWWLI-KOSHJBKYSA-N 496.585 4.986 30 50 JJEA N=C(N/N=C/c1c(O)ccc2ccccc12)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 2975452 VDVZHJWKWWVVPB-ZKAWIHBPSA-N 487.368 4.776 30 50 JJEA C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 9044072 SUAQRVNHWYDGSU-UQQQWYQISA-N 476.561 4.874 30 50 JJEA O=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 59222214 OIVQVBDAMYDDEM-ZAFYKAAXSA-N 496.069 4.944 30 50 JJEA biogenic,in-vitro COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4cccc([N+](=O)[O-])c4)C3=O)n2)cc1 96429683 PCAVCOFPVLBFGP-WEMUOSSPSA-N 498.524 4.946 30 50 JJEA N#CCC1(CN2C(=O)CCc3cc(NC(=O)N[C@H]4CCOc5c(Cl)cccc54)ccc32)CC1 1875303971 VFKXBVJYIKGSDN-FQEVSTJZSA-N 464.953 4.958 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1203916 VDRSVOAGUANDPH-XMMPIXPASA-N 476.529 4.951 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccnc2)cc1 19762165 GSLWEEQQKSGXEE-IBVKSMDESA-N 458.558 4.938 30 50 JJEA C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 1119937 QHPNMOPKGCQXOX-OAHLLOKOSA-N 485.407 4.693 30 50 JJEA CN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc3ccccc3c2)c2ccccc2S1(=O)=O 1128143 RYGKNQPUFFIVQF-UHFFFAOYSA-N 499.544 4.648 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)[C@@H]1c1ccc(Br)cc1 19848685 GJFDKSYOZIHNKR-QMHKHESXSA-N 496.357 4.712 30 50 JJEA CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c1 710499 HDDNSIPTKYGYDV-YIGGXCJMSA-N 483.924 4.843 30 50 JJEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 16393884 CCJBJDJRNYQRKF-SSOJOUAXSA-N 485.565 4.872 30 50 JJEA COC(=O)c1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 2784153 VWVRNYVIDYTCBY-RUZDIDTESA-N 489.568 4.699 30 50 JJEA C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc1OC 217938776 DIKHOFPEYCLDTG-JOCHJYFZSA-N 475.541 4.510 30 50 JJEA biogenic C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2sc3c(c2c1=O)CCC3 934500 POIVSMRKHSHGCV-UHFFFAOYSA-N 465.522 4.882 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br 1202205 QLSWEQYHXPYDSJ-KSFYIVLOSA-N 452.348 4.984 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC 1203957 AJMYLLGMPXRREN-GYCJOSAFSA-N 467.949 4.892 30 50 JJEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(I)cc3)o2)c([N+](=O)[O-])c1 16310054 ZSQAZHFPUCJZTG-VXLYETTFSA-N 478.202 4.814 30 50 JJEA CCn1c(SCC(=O)Nc2sccc2C#N)nnc1[C@H](C)Oc1ccc(F)cc1Cl 20214271 NDLVRSAEPRYRGA-NSHDSACASA-N 465.963 4.894 30 50 JJEA 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(Cc2ccccc2Cl)c2ccccc12 252428535 JYERSMPVHFFJDZ-UZIYWIPHSA-N 455.945 4.730 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1 1203300 ITXVFIMQXIDQMQ-YIXXDRMTSA-N 473.569 4.956 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 2868646 BVUQBVLLXBQCOE-GBXCKJPGSA-N 453.579 4.800 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C 13618187 XAHLRMJHSDZGIQ-SANMLTNESA-N 486.568 4.936 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 2788651 ADJDBMQNJGHCIE-SBUREZEXSA-N 455.551 4.829 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 9110592 SZKICOBVIYBSFZ-DEOSSOPVSA-N 487.508 4.663 30 50 JJEA O=C(C=CNc1ccc(S(=O)(=O)N=c2cnc3ccccc3[nH]2)cc1)c1ccc2ccccc2c1 2049286381 OLIHAVNCGOZICM-UHFFFAOYSA-N 480.549 4.814 30 50 JJEA CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9210541 VVUAJTASHDUOAR-JOCHJYFZSA-N 484.559 4.710 30 50 JJEA CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(N(C)C)cc1 12410981 MMIULYORJWCPHK-VULFUBBASA-N 463.607 4.752 30 50 JJEA COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1 1069598 JNRXLZPSPKIVDT-AFMDSPMNSA-N 456.498 4.987 30 50 JJEA C=CCn1c(SCC(=O)N2CCCCCC2)nc2scc(-c3ccc(OC)cc3)c2c1=O 1134179 DSEYYEOBINTVLL-UHFFFAOYSA-N 469.632 4.814 30 50 JJEA C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)CC1 12217730 CDJONJNVQCXQIC-UHFFFAOYSA-N 499.586 4.551 30 50 JJEA N#C[C@@H](C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc(O)c2c3c(sc2n1)CCCC3 916846801 FOPOZGKTBCNLNM-YJBOKZPZSA-N 495.004 4.658 30 50 JJEA C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O 1127752 LVFNETYFKXBAHD-UHFFFAOYSA-N 479.941 4.939 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C 9461893 JUURJCOJAOGUIV-DEOSSOPVSA-N 487.512 4.864 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C 13282813 XAHLRMJHSDZGIQ-AREMUKBSSA-N 486.568 4.936 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 8743775 NYSKQMFABUXHHR-LJQANCHMSA-N 470.312 4.965 30 50 JJEA CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O 9296118 HQUSTBDZUUTLLP-ZHZULCJRSA-N 481.570 4.560 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Br)c1 12385037 QXIRLBSFTVBOHY-ZPDQPEGFSA-N 471.351 4.689 30 50 JJEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OC)cc1 25762042 GDUOUVKZMVFFQC-YZSQISJMSA-N 469.607 4.834 30 50 JJEA CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 888089259 RCYUNIOUJXNLAZ-DTAHTLNWSA-N 457.655 4.789 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 708200 YMVMMQRDOIWESE-NIYFSFCBSA-N 477.557 4.724 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 1085030 JYKBCVBHPXTLPB-DEOSSOPVSA-N 480.492 4.844 30 50 JJEA COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O 1126611 TTZHCRXNPUQLBH-OAQYLSRUSA-N 495.398 4.976 30 50 JJEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 1149250 DBNHZXUVTPZFNL-WOJGMQOQSA-N 458.879 4.505 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc(CC)cc2c1=O 1152402 DOKCNZOBEYCDAS-UHFFFAOYSA-N 464.410 4.700 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 19830628 JSRYKILQIBYIRP-QHCPKHFHSA-N 470.997 4.967 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 22275822 JSRYKILQIBYIRP-HSZRJFAPSA-N 470.997 4.967 30 50 JJEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)c1OC 218108532 VXONNUMTVBYYMG-QRAWFLTRSA-N 486.476 4.532 30 50 JJEA biogenic NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1Cc1nc(-c2ccccc2Cl)no1 218474950 NSGQAKZTSPPHIU-UHFFFAOYSA-N 484.368 4.879 30 50 JJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@@H]2[C@@H]1CC=CCC1 226619992 IJYMGSNQNFMACU-PIIWDFAUSA-N 470.617 4.998 30 50 JJEA C=CCOc1c(Cl)cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC 2773584 WRSXXBZQPPZZLL-NRFANRHFSA-N 472.994 4.797 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9260473 CNSBQAINYCFEBG-QHCPKHFHSA-N 493.633 4.721 30 50 JJEA CCOc1ccc(Cl)cc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 22364014 FNKLEQGVHSXIHH-VAKVWIOVSA-N 456.929 4.965 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 2779913 OFLYLQASNNPWEN-DEOSSOPVSA-N 476.529 4.821 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)c(OC)cc1Br 16447584 OADROWBLOMLGFM-RDJZCZTQSA-N 470.363 4.779 30 50 JJEA COc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1 100819617 JOYXAJKTLPAWIA-NXVVXOECSA-N 450.516 4.507 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cccc(C)c1 2851248 JLHYVHZEJZOWRT-UHFFFAOYSA-N 490.370 4.775 30 50 JJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)o1 20230698 FSCXWDRKAWHEPD-OAQYLSRUSA-N 460.958 4.560 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(Br)c1 1131988 JDGFAKQDDYEPBZ-QRQCRPRQSA-N 486.362 4.975 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9260483 UZMAYOUJSLKABC-QHCPKHFHSA-N 477.634 4.884 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 16116087 OXYKHBLMBYPZCW-DEOSSOPVSA-N 487.512 4.866 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5n(C)c3=O)CC(=O)O4)C2=O)cc1 217784124 XUCBNNRRMZFMHH-AFEQLLIESA-N 479.488 4.604 30 50 JJEA COc1cc(OC)cc(C(=O)/N=C(/Nc2ccc(F)c(Cl)c2)Nc2nc(C)cc(C)n2)c1 12631258 DWJRBNSUMNQJRG-UHFFFAOYSA-N 457.893 4.624 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1OC 253398069 BVWBMEVENGSPED-SSVUZXLWSA-N 486.476 4.532 30 50 JJEA biogenic COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)cc(OC)c1O 263586210 RHCFURUEDKRJBI-HRGKPLJHSA-N 497.503 4.958 30 50 JJEA biogenic CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(Oc3ccccc3)c(C#N)c1)C2=O 2325852942 ZJMCCSQBQBIQTD-UHFFFAOYSA-N 474.561 4.816 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2ccccn2)cc1 1129347 GADZTLBVMSQHHH-WTYVLRPYSA-N 480.568 4.794 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)cc1 2771818 LASBGKBDWOMFHS-UQBPGWFLSA-N 495.597 4.615 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 100472078 AHVNWLWYRUEBEM-FXABVQRQSA-N 465.521 4.811 30 50 JJEA CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 253499861 PXRDIEDWVBDAAX-RRWKUYBNSA-N 455.639 4.709 30 50 JJEA biogenic CCCCC1CCC(c2nc(C#N)c(N3CCN(S(=O)(=O)Cc4cccc(F)c4)CC3)o2)CC1 1857800699 QETOQNRCZUDDNJ-UHFFFAOYSA-N 488.629 4.801 30 50 JJEA C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1132960 GVOYWOBHNMMYLI-CQSZACIVSA-N 468.600 4.515 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(O)cc1)c1ccc(Br)cc1 6460633 WBIUIDMUACWPPW-FQEVSTJZSA-N 450.288 4.938 30 50 JJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)s1 8901933 SKEGOQNJNQZXSF-INIZCTEOSA-N 474.311 4.531 30 50 JJEA Cc1c(C#N)c(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)n(C[C@H]2CCCO2)c1C 252444041 VKHIJXHAUHUXST-VQTJNVASSA-N 477.634 4.583 30 50 JJEA C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2Cl)S/C1=N\c1ccc(C(C)=O)cc1 1123622 ZYYCQJAUQUPJIT-APPAOHSRSA-N 455.967 4.997 30 50 JJEA C=CCn1c(CNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)nnc1SCc1cccc(C)c1 15003449 NMYYCZFRJHIEKM-UHFFFAOYSA-N 486.645 4.856 30 50 JJEA C=CCOc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 226894761 FAGWXHRYXJSUFW-WYMJOSIYSA-N 450.579 4.567 30 50 JJEA C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CCC3 1205201 NSMMCGCPCVCHQW-UHFFFAOYSA-N 461.406 4.870 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)cc1 4786675 WWJIIHREWRSDRZ-UWSIMGETSA-N 465.590 4.874 30 50 JJEA C#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3OC)nc2c1Cl 12418534 LXYMBZHDOHQBPJ-HXUWFJFHSA-N 450.848 4.609 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1 2867986 BGVJWEOLVHNTKM-HOYKHHGWSA-N 467.587 4.698 30 50 JJEA CCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCc3ccc(OC)cc3)C2=O)cc1 16677555 LCPUWHBQLAFFHS-DEOSSOPVSA-N 489.597 4.937 30 50 JJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 12381394 LYKRXBWDCIBYDK-MRXNPFEDSA-N 468.579 4.768 30 50 JJEA C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)c2C#N)C1 20572194 YJMAQMUNQLJEDI-LSDHHAIUSA-N 499.687 4.974 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 1085031 JYKBCVBHPXTLPB-XMMPIXPASA-N 480.492 4.844 30 50 JJEA COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1 2506428 AABSETHJZGNYAY-ZVHZXABRSA-N 484.375 4.997 30 50 JJEA CCN/C(=N\c1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2cccc(OC)c2)C1=O 17991417 LONNSEVRUFHRQQ-QGZVFWFLSA-N 452.363 4.664 30 50 JJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(OC)c(F)c2)CC1 20100862 LKFWWGXQNSOYEQ-UHFFFAOYSA-N 457.553 4.700 30 50 JJEA COc1ccc(/N=C(\NCCc2ccccc2)S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 100605772 BAHMQSJQFHYUAE-DEOSSOPVSA-N 489.597 4.589 30 50 JJEA COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCCCC(=O)O 6459056 BXQKVUIKHKQXNZ-NRFANRHFSA-N 457.910 4.572 30 50 JJEA COc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 18178382 LOQPHBQEVJNSSF-DWXRJYCRSA-N 469.541 4.992 30 50 JJEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OCCc2ccccc2)cc1 217754406 FSAKSEJTIHMVLA-HSZRJFAPSA-N 456.494 4.846 30 50 JJEA biogenic COc1ccc(NC(=O)[C@H](OC(=O)[C@@H](/N=C(/O)c2ccccc2)c2ccccc2)C(C)C)cc1 328592502 ZTAVVEXNVGBJIJ-BJKOFHAPSA-N 460.530 4.948 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1cccnc1 1772492084 RYPQXZVEPYOORM-MUBVIZNWSA-N 478.633 4.922 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 651973 RMQYFQSWFITQQO-AOMKIAJQSA-N 452.894 4.783 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1)c1cccs1 8738008 SITUWUXEWWTTPC-GOSISDBHSA-N 455.333 4.684 30 50 JJEA C=CCOc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1Cl 16474862 GYTQZWDCPLOGCA-LJQANCHMSA-N 476.758 4.934 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 252679286 KHHCHMMZQMHIEE-WCBHCPEZSA-N 494.632 4.625 30 50 JJEA biogenic O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 725444954 JKHRTOXQUGTEGT-SZMVHAFZSA-N 493.471 4.769 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O 1132913 KMTDEVMDSKKNKI-WHEQGISXSA-N 465.889 4.574 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 6460572 DSCIWXWEFQRUTA-HXUWFJFHSA-N 457.467 4.987 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 8817802 FWSRHDZKYBIHBL-QFIPXVFZSA-N 459.458 4.560 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 9113402 OXXOALLMTDZTMY-AOMKIAJQSA-N 489.996 4.771 30 50 JJEA biogenic Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 16713796 ZOIDMWYCFNURNH-HSZRJFAPSA-N 470.997 4.823 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 714072 KRIXBCGDNOAJMX-HXUWFJFHSA-N 451.954 4.715 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2926175 PUFHFVMMTHPKAQ-KOSHJBKYSA-N 496.947 4.799 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 626622 WDCPGPSDLGNILM-HSZRJFAPSA-N 455.551 4.556 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2771954 IVRCJMDRLOKCGD-HXOBKFHXSA-N 482.558 4.598 30 50 JJEA CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(OC)cc1 8846373 LZNPYQVEKMGYBN-YIGGXCJMSA-N 483.924 4.843 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(F)cc2)nc1C 16805427 AVWBTBOPFAQUPW-GOSISDBHSA-N 484.480 4.608 30 50 JJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 1172684 SEZCEGCKTRWFMD-OAQYLSRUSA-N 452.352 4.759 30 50 JJEA COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(O)c3)CC(=O)O4)C1=O)cn2C 263585776 MHYDNCVVMHIDNQ-VGHSNCDSSA-N 497.503 4.958 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccccc2c1=O 1077194 UUZBQRVBMPCNQV-MYYSRTQBSA-N 475.928 4.981 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(Cl)cc2c1=O 12385075 NCEFKNDXPJLFPE-UOCGYEETSA-N 464.905 4.677 30 50 JJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1 18180752 IUKBVALLOUUTHQ-QYBDOPJKSA-N 483.524 4.712 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 20135241 IUNOJBNQCMHNKN-NRFANRHFSA-N 475.372 4.698 30 50 JJEA 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(Cl)c(Cl)c1 35913034 ZZTRMSHAVDWZQF-DBHUXMBNSA-N 480.388 4.948 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)cc1 4786665 WWJIIHREWRSDRZ-OWSXEPHWSA-N 465.590 4.874 30 50 JJEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4788251 BJKCWLHCIBPGJA-WSNNEZGNSA-N 495.616 4.964 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC)cc1 16733770 FGSKNJXWZAMURZ-OAQYLSRUSA-N 488.378 4.853 30 50 JJEA N#Cc1c(N2C(=O)[C@H]3[C@@H](c4ccco4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)sc2c1CCCC2 238923650 PEKOAXRGSBGSSR-PWRODBHTSA-N 479.945 4.796 30 50 JJEA Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2ccc(Br)cc2)c2ccccc2)cc1 15660052 RIUSOPVPZCHCLM-UHFFFAOYSA-N 488.432 4.880 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1 1213147 RHRZLSZWJLEFGE-VFNWGFHPSA-N 474.941 4.574 30 50 JJEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccncc4)n[nH]3)c2C#N)C1 2264873 RNEWNLGZYVMKDT-AWEZNQCLSA-N 452.609 4.682 30 50 JJEA N#Cc1c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 2877740 WVJUEFNZHIHVJO-UHFFFAOYSA-N 452.517 4.794 30 50 JJEA FC(F)(F)COc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1 3616256 ZUECKJVSRWKPTI-UHFFFAOYSA-N 468.688 4.665 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 8809756 GUARJNYWNGVWCU-OAQYLSRUSA-N 479.558 4.661 30 50 JJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O 9295954 IISRKZGQCNSVCP-YVLHZVERSA-N 476.348 4.707 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)o1 9805134 RJYGVXXKPGUNPU-FYSMJZIKSA-N 455.938 4.793 30 50 JJEA C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)SC1=S 19800473 CDSVSUWZDBBRAC-DEDYPNTBSA-N 478.555 4.843 30 50 JJEA CCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 22146454 BLCNXPSJTYMJLL-GCTXXEFPSA-N 463.530 4.708 30 50 JJEA C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1C 27018974 DCDINLHUEBPIIO-ULJHMMPZSA-N 486.597 4.715 30 50 JJEA CC(=O)NC[C@@H](C)CCC(=O)/C(C)=C1/C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253498080 ALRNNHYLXQPKKR-MQQMJNMESA-N 469.666 4.927 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 844543 LZPDBOMBWHFKGX-HOYKHHGWSA-N 462.502 4.528 30 50 JJEA C=CCn1c(Cc2cccn2C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 13330636 YWHLTPQOFMEHHS-UHFFFAOYSA-N 469.920 4.796 30 50 JJEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cccc(F)c2)n1C 14989867 NUNVVIBROIQYLK-SGWGQVFISA-N 456.974 4.912 30 50 JJEA CCOC(=O)c1sc(NCCCOC)nc1CSc1nc(C(F)(F)F)cc(C)c1C#N 20607351 RHQSCTRYWORXOK-UHFFFAOYSA-N 474.530 4.654 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 651967 RMQYFQSWFITQQO-KSFYIVLOSA-N 452.894 4.783 30 50 JJEA COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 1009957 BASCHPOUAHGTJG-QHCPKHFHSA-N 461.562 4.650 30 50 JJEA C=C(C)COc1c(I)cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1OC 1193600 CVCCXINSOBXCMT-RQZCQDPDSA-N 493.272 4.738 30 50 JJEA COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 2192574 WDZHYHCALNQHRT-HSZRJFAPSA-N 483.948 4.644 30 50 JJEA O=C(COc1ccc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1)Nc1ccccc1 13915175 HGMDCDWRNQXTQP-ZHZULCJRSA-N 477.314 4.811 30 50 JJEA CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253533668 PGVFNGOKIOIAPY-VTMLMQFPSA-N 484.637 4.603 30 50 JJEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 2757981 XBUZLYMJOYKIMK-FNZWTVRRSA-N 495.019 4.957 30 50 JJEA COc1cc(Br)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 19827711 SKPWHRBHUFFGNM-JOCHJYFZSA-N 490.394 4.920 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 5919133 JWALSCPBEQACEK-RUZDIDTESA-N 488.540 4.666 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1cccs1 12382172 RYTVZUOIOOORRA-SFHVURJKSA-N 469.636 4.774 30 50 JJEA C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2scc(-c3ccco3)c2c1=O 1803331 OWDHEFBPNXPGRA-UHFFFAOYSA-N 454.558 4.568 30 50 JJEA C[C@]12C=C/C(=N\OCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 257372731 FOAOFOHWDMBDQV-HGZJAUOXSA-N 492.660 4.913 30 50 JJEA COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 2530340 TYVBELGLNSIMOL-WPWMEQJKSA-N 474.538 4.688 30 50 JJEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 2868667 VENCWBDLSOHPPM-QFIPXVFZSA-N 464.591 4.575 30 50 JJEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 9380145 VMYQZULWINSLHZ-DEOSSOPVSA-N 457.530 4.598 30 50 JJEA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NN=C1C(=O)CC(C)(C)CC1=O 12384238 HBAVGYMVIOGMJN-UHFFFAOYSA-N 490.343 4.758 30 50 JJEA C=CCN1C(=O)/C(=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)NC1=S 15012820 YMLXNDKUVNTIKD-JYRVWZFOSA-N 483.796 4.659 30 50 JJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 245226859 OWAYPNQIKOPQFI-XTLZQHLBSA-N 467.352 4.959 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 1095837 BFIFLYMSRMEUCB-BCHFMIIMSA-N 477.557 4.637 30 50 JJEA CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191816 ISHANKAEPZKAAS-LAJNKCICSA-N 483.487 4.547 30 50 JJEA O=C(Cc1cccc2ccccc12)OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 2224938 QXSPYXZSUNFOAY-UHFFFAOYSA-N 459.483 4.679 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9008867 VPPGBGUDIBBOSD-IBGZPJMESA-N 498.264 4.674 30 50 JJEA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1COc1c(F)c(F)c(F)c(F)c1F 13881946 ASFSIROEHCNECR-OAQYLSRUSA-N 466.362 4.925 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 2757569 IQXGRZIWYKOFET-DEOSSOPVSA-N 476.529 4.821 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC 2758238 GUWYGZXORQZPOT-RXFWQSSRSA-N 461.558 4.637 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 15276837 DUXBUVLTCXRQTF-HXOBKFHXSA-N 482.558 4.516 30 50 JJEA CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 16212811 AWBBMPLAPWPSJM-VWLOTQADSA-N 480.605 4.713 30 50 JJEA C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc1OC 217938696 DIKHOFPEYCLDTG-QFIPXVFZSA-N 475.541 4.510 30 50 JJEA biogenic C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 1772491773 NGKJHXYXCSJQPB-AUISTIGLSA-N 450.575 4.676 30 50 JJEA COc1ccccc1/C=N/N=C1/N=C(O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1 1191261 DFSCODLDZNRZFA-YJCKXXIQSA-N 451.335 4.793 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F 2382655 SBXCBFMEYNVREC-RUZDIDTESA-N 488.481 4.585 30 50 JJEA C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 2875802 DNBUCISWKGOYNL-UHFFFAOYSA-N 467.570 4.639 30 50 JJEA C[C@@H](NC(=O)[C@@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F)c1ccccc1 97950868 SBPOFPFZMBXZAP-GMSGAONNSA-N 478.233 4.795 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1456155 GMKQRRPEWIXIEP-CJAUYULYSA-N 477.557 4.637 30 50 JJEA COc1ccccc1N1C(=O)C[C@H](S/C(=N/c2ccccc2)NCCc2ccccc2)C1=O 95528651 OFTDYPONDBLSCR-QHCPKHFHSA-N 459.571 4.580 30 50 JJEA C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(C)c(Cl)c1 1123124 MROOLSIQJZTHGT-UHFFFAOYSA-N 458.971 4.841 30 50 JJEA Clc1cc(Cl)c(OCCOc2ccc(Br)cc2)c(/C=N/n2cnnc2)c1 2977761 HPBUGLIGZZRIPQ-NUGSKGIGSA-N 456.127 4.687 30 50 JJEA O=C(N[C@H](/N=C(\S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl)OCc1ccccc1 8687351 AXIUWEFVSZJIOG-HNNXBMFYSA-N 476.769 4.705 30 50 JJEA C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c2ccccc12 9483232 FZHGKNPRCISJFU-SFHVURJKSA-N 456.590 4.790 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)cc1Br 9559937 MYRYHSYEPLQZLX-CJNGLKHVSA-N 474.326 4.610 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C 17163037 WUZMATFLIOOLFX-IBGZPJMESA-N 462.527 4.720 30 50 JJEA COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1OC 6148073 GDSVODUBVAJXNI-HXUWFJFHSA-N 489.597 4.692 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1 13110971 VCQCMNGNJPRHPQ-XMMPIXPASA-N 457.530 4.742 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 24116135 KZDIZAASPKMGHU-VWLOTQADSA-N 476.617 4.997 30 50 JJEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3F)nc(=O)c1[C@H]2c1cccnc1 1122283 MFVWHISGXLAMED-IBGZPJMESA-N 462.550 4.797 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 9235954 IXIAKJXIIISLGV-INIZCTEOSA-N 486.303 4.597 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 16731906 AMFKKXLUBBEAAL-UNMCSNQZSA-N 453.922 4.662 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1Br 19761656 ZYDAYUVXKISOEX-FQEVSTJZSA-N 478.383 4.633 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 100472075 AHVNWLWYRUEBEM-STTRJGPESA-N 465.521 4.811 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)nc1C 631248 CJNAPVLVRQQIDR-LJQANCHMSA-N 480.517 4.859 30 50 JJEA C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 1050772 NRIALKIKKKHZFU-LJQANCHMSA-N 493.416 4.535 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC 9472419 VJANNPSSISLYML-QFIPXVFZSA-N 451.450 4.523 30 50 JJEA COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1COc1c(F)c(F)c(F)c(F)c1F 13881947 ASFSIROEHCNECR-NRFANRHFSA-N 466.362 4.925 30 50 JJEA COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2[C@@H]2CCCC[C@H]2C)cc1 252438272 PEOLQSXHZXHREB-WSCWJOSJSA-N 455.628 4.851 30 50 JJEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)ccc1O 253414297 XAGKYRAJACEXDI-HRGKPLJHSA-N 467.477 4.950 30 50 JJEA biogenic C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1 2216147 KPBXAAJMRPPRBC-UHFFFAOYSA-N 464.328 4.667 30 50 JJEA CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O 8916034 JFSQXUJSCRSTRT-IUXPMGMMSA-N 474.878 4.521 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccccc2F)nc1C 9472276 AKBMNNKUCBUPCQ-LJQANCHMSA-N 498.507 4.998 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 8743754 MMWVXGWPQNOHOX-SFHVURJKSA-N 455.923 4.682 30 50 JJEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC 9472416 VJANNPSSISLYML-JOCHJYFZSA-N 451.450 4.523 30 50 JJEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(CC[C@@H](C)c3ccccc3)CC2)C1=O 11910314 SENSPBHKTCPFKB-AYWVHJORSA-N 471.645 4.839 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc2ccccc12 16286267 AGUQRRUDQWQFKF-CRICUBBOSA-N 457.526 4.778 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 100472081 AHVNWLWYRUEBEM-ZTEVPRNISA-N 465.521 4.811 30 50 JJEA O=C(O)c1ccc(/C=N/N2C(=O)c3ccccc3C23c2ccc(O)cc2Oc2cc(O)ccc23)cc1 828920792 ZCTZGCVYEQCLDB-WKULSOCRSA-N 478.460 4.684 30 50 JJEA Cn1cc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)c2ccccc21 253414538 XSYVZALYAVMGEC-QOOAHNBZSA-N 465.461 4.934 30 50 JJEA N#Cc1cccc(NC(=O)c2cccc(NC(=O)[C@H]3CCCn4cc(C(F)(F)F)nc43)c2)c1 1875317463 XZFLFAPDGWIZPP-SFHVURJKSA-N 453.424 4.542 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OC 2758237 GUWYGZXORQZPOT-FNZWTVRRSA-N 461.558 4.637 30 50 JJEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9008230 BUTGSMZRKOHHAR-QFIPXVFZSA-N 464.905 4.531 30 50 JJEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 16156188 UDITWUJJQIOHSG-QHCPKHFHSA-N 478.936 4.558 30 50 JJEA COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 626628 WDCPGPSDLGNILM-QHCPKHFHSA-N 455.551 4.556 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 1080399 ZBYWPMOVCAPZIP-XDHUDOTRSA-N 467.949 4.979 30 50 JJEA biogenic,in-vitro C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 2055288 PBTINZYBEMVPGI-SANMLTNESA-N 459.542 4.971 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9008852 DLVRPDLLJYPKIJ-HSZRJFAPSA-N 473.485 4.557 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 9113406 OXXOALLMTDZTMY-OPAMFIHVSA-N 489.996 4.771 30 50 JJEA biogenic COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccncc3)CC(=O)O4)C1=O)cn2C 263586225 RLMTWHHEZAKNKK-LMJDSDMOSA-N 452.466 4.639 30 50 JJEA biogenic O=C(C1=CN(c2ccc3c(c2)OCCO3)c2cc(F)ccc2S1(=O)=O)c1ccc(Cl)cc1 263619253 XSNCGEZPQSVNCF-UHFFFAOYSA-N 471.893 4.900 30 50 JJEA C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccccc3Cl)c2c1=O 1141731 LWVZPTKJPJESIX-UHFFFAOYSA-N 471.991 4.966 30 50 JJEA N#Cc1c(SCC(=O)Nc2cccc(F)c2)nsc1SCC(=O)Nc1cccc(F)c1 12428785 KIONQPFKZSMGDL-UHFFFAOYSA-N 476.555 4.755 30 50 JJEA CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 100747821 YZOLOBOFIHOMDO-NRFANRHFSA-N 489.410 4.534 30 50 JJEA N#Cc1ccc(Cn2cc(NC(=O)Nc3cccc(C(=O)Nc4cccc(C#N)c4)c3)cn2)cc1 1875319417 BUDKWFKYKZLGDD-UHFFFAOYSA-N 461.485 4.571 30 50 JJEA CCOC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)(C(=O)OCC)C(F)(F)F 2191893 KXSJPHPYRJZJFJ-MPBGBICISA-N 475.533 4.750 30 50 JJEA Cc1ccc(N2C(=O)[C@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C 2863654 NKGSFAVEFOXTRN-QHCPKHFHSA-N 450.501 4.757 30 50 JJEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O 12342657 XTPHQMSXDZVUIX-WOJGMQOQSA-N 473.304 4.606 30 50 JJEA CC(C)[C@@H]1CCc2c(sc(NC(=O)C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)c2C#N)C1 2325879053 GHBGTOQIKSZSTN-QGZVFWFLSA-N 475.618 4.602 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1155157 HILUCKHGUUUCAX-JOCHJYFZSA-N 459.458 4.560 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)NC1=O)Nc1ccccc1 16115211 JQCZRCJLRAFTQX-BBMHEYIBSA-N 497.374 4.659 30 50 JJEA CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191743 FBBLAVIGWBNLDR-XUSGNXJCSA-N 483.487 4.547 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] 2758301 JDCJIWUJHOJBOU-CLOONOSVSA-N 476.529 4.536 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 909404 JKOMXXWZJUZSHZ-HJPURHCSSA-N 451.544 4.790 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 1201492 FGHMVIQHOAFHHR-NPMXOYFQSA-N 451.906 4.603 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 2788635 NMVWMVXAUXIVCO-DFBJGRDBSA-N 481.976 4.987 30 50 JJEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2cccs2)cc1OC 8430361 NPSVEBMPSUJKIU-FYSMJZIKSA-N 453.560 4.690 30 50 JJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2F)s1 8741081 XLXZTDPHYBQFNK-IBGZPJMESA-N 453.495 4.556 30 50 JJEA COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1CN1CCOCC1 13424300 RLQDFMHJOKBHCV-UHFFFAOYSA-N 479.617 4.928 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19781978 QBNARLUTKLOSHB-HJPURHCSSA-N 497.975 4.773 30 50 JJEA biogenic CC(C)=CC(=O)Nc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 1875350633 VKLVKNYSAZICLN-KRWDZBQOSA-N 479.602 4.906 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 20322648 DEPDDYJSUMFXTB-IQGLISFBSA-N 463.505 4.868 30 50 JJEA O=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 59222217 OIVQVBDAMYDDEM-FONMRSAGSA-N 496.069 4.944 30 50 JJEA biogenic,in-vitro CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)nc1C 1153174 GHAMYILYWHTIJG-SFHVURJKSA-N 466.515 4.621 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F 2069351 ZBFWFPPBVOZHQU-HXUWFJFHSA-N 451.485 4.889 30 50 JJEA Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C[C@H]1CCCO1 20296024 JILABXWGHFVTJN-MRXNPFEDSA-N 497.646 4.958 30 50 JJEA CCOc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 100233059 FEQYHPLGJQDQJK-NXVVXOECSA-N 474.542 4.638 30 50 JJEA C=C1C[C@H]2CC[C@]1(C)[C@H](OCOCC[Si](C)(C)C)[C@@]2(O)C[S@](=O)(=NC)c1ccccc1 257358674 VSOAAWNKGYPJQR-QEAVYCRLSA-N 465.732 4.948 30 50 JJEA CC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(Br)cc1 836161 IXNSOWCFWJUASN-INIZCTEOSA-N 451.114 4.701 30 50 JJEA COc1ccc([C@](O)(C#CC#C[C@](O)(c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1 3122057 HVYXVJAJEZOHRC-ACHIHNKUSA-N 474.556 4.883 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 9087246 XQDNMEHYSULMPG-XMMPIXPASA-N 487.508 4.663 30 50 JJEA CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1OC 100680659 RUTAVLJHNHFILL-XLNRJJMWSA-N 464.591 4.509 30 50 JJEA Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 2324944 HUQDYMVLEDLWCK-SSDVNMTOSA-N 487.623 4.722 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 9472329 GANKQODYBBVFBC-JOCHJYFZSA-N 451.450 4.605 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16731175 SSYHXWUDKPBEAQ-DEOSSOPVSA-N 476.504 4.797 30 50 JJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 19781690 ZIMSMXOLLAPVIU-JOCHJYFZSA-N 453.922 4.900 30 50 JJEA biogenic CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 36007507 CVNYNFCLNKLLTF-KMEZTADASA-N 467.562 4.971 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccc(F)cc3)c2c1=O 628659 CHBKEUWDXSYZJK-UHFFFAOYSA-N 495.557 4.910 30 50 JJEA C=CCn1c(SCCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2sc(C)c(C)c2c1=O 702801 YRRGNZHKOCBRFH-UHFFFAOYSA-N 471.604 4.558 30 50 JJEA COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)cc1 2543224 OTONUQVZOIQTDN-AFUMVMLFSA-N 469.950 4.897 30 50 JJEA C=C(C)CN(CC)Cc1ccc2c(NC(=O)[C@H](OC)c3ccccc3)c(C(=O)OC)sc2n1 15001384 YAKRLGDHFXAOOV-OAQYLSRUSA-N 467.591 4.807 30 50 JJEA COc1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 18128214 OBCRCHJBRBQJGJ-XMMPIXPASA-N 461.562 4.650 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(C)C)cc1 20190518 RLEJERCRTRWKFV-YTJPUZGESA-N 485.646 4.719 30 50 JJEA C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3OC)c(OC)c2)SC1=S 22257818 GAGYUISVMWMDFD-CJLVFECKSA-N 471.600 4.939 30 50 JJEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 97966996 LDCVCJUYQHQLMI-VWLOTQADSA-N 487.556 4.515 30 50 JJEA O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@H]3C=C[C@@H]([C@@H]4[C@H](Br)[C@H](Br)[C@H]43)[C@]12Cl 100693950 YPOSEOALJLAJOD-RNGRMRNASA-N 481.826 4.802 30 50 JJEA COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1 1155672 OKYLQZPUNLMOLR-RXFWQSSRSA-N 489.568 4.795 30 50 JJEA COc1ccc(/C=N/n2c(S)nnc2C(F)(F)Cl)cc1COc1ccc(Cl)cc1 2791543 DCWYXYJCIJQVDB-NUGSKGIGSA-N 459.305 4.978 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)nc1C 6144034 ZRSIVURRZVJPPD-IBGZPJMESA-N 460.511 4.577 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2ccccc2c1 20190715 FZFMJVMXSXMZIG-XTZPKPCCSA-N 493.625 4.749 30 50 JJEA CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1 35350953 XTKHMEZHGQMLSL-VEXUSMLFSA-N 488.584 4.576 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 648570 JWCFNKOHBQRAEO-SANMLTNESA-N 477.557 4.814 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 9380580 PMAZLTRYJRHSIW-GOSISDBHSA-N 464.743 4.717 30 50 JJEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 12381395 LYKRXBWDCIBYDK-INIZCTEOSA-N 468.579 4.768 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2cccc(OCc3ccccc3Cl)c2)NC1=O)Nc1ccccc1 16115252 WLDHVLDEGXXFKA-TVYAFPLLSA-N 492.988 4.869 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 96279716 ABEGTQXUQVCJAG-RCDICMHDSA-N 498.557 4.685 30 50 JJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)c(OC)c1 253412452 RATUIWPSUWLPFT-BTMMFNIDSA-N 486.476 4.532 30 50 JJEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)cc1 2757692 MOLQEUSHGNLMQX-UQBPGWFLSA-N 481.976 4.987 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C 8926713 MNQOGPKMRKUIBK-FQEVSTJZSA-N 492.553 4.646 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 19848714 KFJBBIVOKYJZFI-MHECFPHRSA-N 450.966 4.941 30 50 JJEA C/C(=N/NS(=O)(=O)c1ccc(CC(C)C)cc1)c1ccc(NC(=O)c2ccoc2C)cc1 20568834 AUFFKYXRGUZCNH-ONUIUJJFSA-N 453.564 4.741 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 96279720 NOWGYVQRGTUGCT-PEBXRYMYSA-N 498.557 4.685 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Br 677254 FZGFTMZQKGCKOS-OAQYLSRUSA-N 460.368 4.911 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 2835275 ZKFNGAMUDHDIMG-UHFFFAOYSA-N 474.340 4.533 30 50 JJEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)cc1 12055125 GCSHNECTYFKPQF-DEOSSOPVSA-N 451.566 4.796 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 19760869 GQPKQMMTUQDVGD-ZBLYBZFDSA-N 473.569 4.956 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20234314 RWCLKBGDAJCKQD-HSZRJFAPSA-N 486.996 4.667 30 50 JJEA CCOc1ccc(Cl)cc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 22364010 FNKLEQGVHSXIHH-SVMNTTRFSA-N 456.929 4.965 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(O)c(OC)c1 1155823 ZZWKKSVZNFCQST-NPMXOYFQSA-N 453.922 4.589 30 50 JJEA CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 15837308 QSWAQAJFVLQKCH-SSOJOUAXSA-N 470.525 4.582 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 714181 VNNGDDKWPUGENV-QHCPKHFHSA-N 494.563 4.823 30 50 JJEA O=C(Cc1ccccc1)ON[C@@H](Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3137400 OKMYYXDSHIQSOJ-OAHLLOKOSA-N 452.563 4.848 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19798478 UNFPRBDIAYBGBR-YIGJPRQDSA-N 494.569 4.740 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Br)c1 1201474 INUUMZCIZLRCSL-GAJHUEQPSA-N 482.374 4.992 30 50 JJEA Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3c(C#N)sc4ccccc34)cc2)cc1 1875279553 WJJVEWBABUDVMP-UHFFFAOYSA-N 483.596 4.683 30 50 JJEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 1121243 SICYEMZHASYNKH-HXUWFJFHSA-N 496.313 4.607 30 50 JJEA COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 100202721 BOABSLKXBBKUAQ-UQQQWYQISA-N 482.536 4.890 30 50 JJEA O=C(Nc1ccc2ncn(-c3cccc(O)c3)c(=O)c2c1)c1ccc(C#Cc2ccccc2)cc1 1875353214 XZOGKRTYUICBSH-UHFFFAOYSA-N 457.489 4.743 30 50 JJEA CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 12412088 ALKALVYUDHBSNA-PHFYZZCHSA-N 453.898 4.835 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 96279719 NOWGYVQRGTUGCT-RCDICMHDSA-N 498.557 4.685 30 50 JJEA COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O 263586091 PXRXSBOAAVIBEV-KCBNLNMNSA-N 489.480 4.524 30 50 JJEA biogenic COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)cc1O 1119572 IBXUNPQOIUITNC-JOCHJYFZSA-N 450.947 4.867 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)nc1C 8779315 OBCKEPPINNOBCH-QGZVFWFLSA-N 484.530 4.778 30 50 JJEA CCOC(=O)c1c(/N=C/c2cc(Br)c(O)c([N+](=O)[O-])c2)sc2c1CCCC2 12413822 NDSMGPFKTRCNOG-AWQFTUOYSA-N 453.314 4.931 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1 20082717 NBTYPDUUOALMCK-VWLOTQADSA-N 480.605 4.656 30 50 JJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)c2ccccc21 253410029 MTGWZFWEIDFPEI-MRKHCSQQSA-N 465.461 4.964 30 50 JJEA biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1 9241211 VYAZCNPOQPOTSX-QGZVFWFLSA-N 455.333 4.997 30 50 JJEA COc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 1078307 LOQPHBQEVJNSSF-QYBDOPJKSA-N 469.541 4.992 30 50 JJEA N#Cc1c(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 2067294 JXTKOXYHZRWOLU-HNNXBMFYSA-N 477.826 4.504 30 50 JJEA CC[C@H](C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 8676785 NFPWHTJKODJTTN-BYPYZUCNSA-N 484.241 4.826 30 50 JJEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C 14943490 FGGYJJIADFVKEI-LDLFBNOTSA-N 450.535 4.713 30 50 JJEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 1010081 ZYZFJJZGZLCLOC-OAQYLSRUSA-N 452.352 4.759 30 50 JJEA C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 1113660 RBURMMWTPKTVLO-KRWDZBQOSA-N 464.374 4.519 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C 9008607 JFAJBLBURIBERZ-LJQANCHMSA-N 462.527 4.720 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CC(C)C)NC(=O)c1cccs1 12382173 RYTVZUOIOOORRA-GOSISDBHSA-N 469.636 4.774 30 50 JJEA C=CCc1cc(CN2CCC[C@@]3(CCc4cnc(N(C)C)nc43)C2)cc(OC)c1OC(C)C 1704328568 MATBFVHRMXWMAW-HHHXNRCGSA-N 450.627 4.547 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc2c(c1)OCO2 1077674 SNASITJJMNGRAI-IQMFZBJNSA-N 451.906 4.603 30 50 JJEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 9066761 VMYQZULWINSLHZ-XMMPIXPASA-N 457.530 4.598 30 50 JJEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3CCCOC)CC1 14540215 BHPHWCFWBWBKGF-RUZDIDTESA-N 495.664 4.633 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(I)c1 19313873 NYVBSPBIIQVZRP-HTAPYJJXSA-N 499.348 4.826 30 50 JJEA CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO 100310628 CMOAVXMJUDBIST-UHFFFAOYSA-N 478.711 4.779 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c(C)c1 9123656 RDINUWIKLAQANK-QFIPXVFZSA-N 493.357 4.940 30 50 JJEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1 9177984 MQLQMCTXDAYLDF-AREMUKBSSA-N 488.559 4.853 30 50 JJEA CC(C)(C)OC(=O)N1CCC([C@H](COS(C)(=O)=O)n2c(-c3ccccc3)nc3ccccc32)CC1 214491901 UAOKBHOLTMLUAC-QHCPKHFHSA-N 499.633 4.868 30 50 JJEA CC(C)(C)c1ccc(C(=O)N=C2SC3=C(CCCC3)C2=C(O)N[C@H]2CCS(=O)(=O)C2)cc1 2082931253 JAHSKHOHSMZPAM-KRWDZBQOSA-N 474.648 4.644 30 50 JJEA Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(-c4cccc(Cl)c4)o3)NC2=O)cc1 1162291 WZKLVTDSGDKZCW-ORBAKXMTSA-N 466.950 4.859 30 50 JJEA C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2860586 UWOHNEBDQSBDCS-UHFFFAOYSA-N 479.631 4.989 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 8741016 AXWFOEGJEISEGE-RUZDIDTESA-N 488.540 4.752 30 50 JJEA C=CCOc1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)c1 11880647 HCPJKVVTZRAUSV-MDZDMXLPSA-N 473.598 4.544 30 50 JJEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl 2585001 KFPWNVVOCZIKEC-DHRITJCHSA-N 493.368 4.842 30 50 JJEA CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 888089258 RCYUNIOUJXNLAZ-CEGFDSHFSA-N 457.655 4.789 30 50 JJEA Oc1ccc(Br)cc1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 19835396 DTPAOZFJHJYTRC-NLRVBDNBSA-N 450.380 4.896 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(Cl)cc2c1=O 12385078 NCEFKNDXPJLFPE-ZDHDXASZSA-N 464.905 4.677 30 50 JJEA CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OCC 12412149 KZIMRRVIFWXGSF-PPYUERFYSA-N 450.535 4.715 30 50 JJEA Cc1ccc(S(=O)(=O)/N=C(/Nc2cccc(C(F)(F)F)c2)Nc2nc(C)cc(C)n2)cc1 13942801 LFJOTSGVYBKXFT-UHFFFAOYSA-N 463.485 4.690 30 50 JJEA COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCCC4)n2C)cc1 20427619 SXPJGNPHTVRUJP-UHFFFAOYSA-N 467.620 4.814 30 50 JJEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1 5918301 JWTQYJNQCKWXNA-OAQYLSRUSA-N 466.925 4.886 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccs2)nc1C 8779271 FWOQNYNKOMGVCI-QGZVFWFLSA-N 484.530 4.778 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1OC 8856322 FNAJBFCLOFPYDC-SFHVURJKSA-N 456.907 4.597 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20264768 CWEHCOURJQKMPI-HSZRJFAPSA-N 454.542 4.535 30 50 JJEA C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 1066875 KHKLRBXRSJJLCC-UHFFFAOYSA-N 452.580 4.708 30 50 JJEA C=C(C)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1205011 MFJWCGDHSXEFLA-UHFFFAOYSA-N 452.605 4.923 30 50 JJEA C=CCn1c(CNc2cccc(Cl)c2C)nnc1SCC(=O)Nc1cccc(OC)c1 2544629 WRWDPAQWBCCTQE-UHFFFAOYSA-N 457.987 4.777 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cc(Br)ccc1OC 2845136 HKNRNDUAZAFPRK-RCDICMHDSA-N 486.362 4.975 30 50 JJEA O=c1c(/C=N/Nc2nc3ccccc3s2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1 100405664 XNGGGUSMIXCGOX-NUGSKGIGSA-N 460.466 4.850 30 50 JJEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccsc2)CC(=O)O3)C1=O 253409689 MFZZMCCOVFCNNC-JZKGFHEDSA-N 464.495 4.831 30 50 JJEA biogenic N#C[C@H](C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc(O)c2c3c(sc2n1)CCCC3 916846798 FOPOZGKTBCNLNM-CRAIPNDOSA-N 495.004 4.658 30 50 JJEA Cc1oc2c(CN(CCC#N)C[C@H]3CCOC3)c(O)ccc2c(=O)c1-c1ccccc1Cl 2325748036 KYIVMQYHGJLDIR-QGZVFWFLSA-N 452.938 4.880 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 797795 MMTPLBSTSLYJGR-JOCHJYFZSA-N 472.453 4.605 30 50 JJEA COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191883 QCOVOAYRBCLSCG-YBTHPKLGSA-N 485.915 4.671 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 2775559 SGVLVMLHLYUVCO-LJQANCHMSA-N 450.944 4.512 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F)c1ccc(Br)cc1 9067102 DPUCANLPKQKYLF-MRXNPFEDSA-N 459.296 4.828 30 50 JJEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1 9085897 GTQJLEHXHZTXMU-JOCHJYFZSA-N 487.936 4.581 30 50 JJEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1OC 16701276 ICNSNLFHJOOFKL-RUZDIDTESA-N 497.588 4.806 30 50 JJEA COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 19848656 WRSXQQLMCXEJHE-QFIPXVFZSA-N 453.922 4.766 30 50 JJEA COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253499925 RQSJGCMQZQAWHV-RKQQPOCMSA-N 498.664 4.691 30 50 JJEA biogenic CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 1120869 IEHDMZUEIJHKGM-JTHBVZDNSA-N 468.981 4.944 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 1152504 IMFRFXGEYOPGLK-INIZCTEOSA-N 459.296 4.828 30 50 JJEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 2788518 CSOPWWZXQOWWLI-UUOWRZLLSA-N 496.585 4.986 30 50 JJEA C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4)c3)c2C#N)C1 6292416 YPQKSZMZVLCNNP-OAHLLOKOSA-N 451.573 4.798 30 50 JJEA CC(=O)[C@@H]1[C@H](c2ccccc2)c2c(C)nc(SCC(=O)Nc3ccccc3)c(C#N)c2C[C@]1(C)O 223883487 CSRQJVRITYZIGT-GTNKKZTPSA-N 485.609 4.637 30 50 JJEA CCOc1cc(/C=N/NC(=S)Nc2ccc(OC)cc2)ccc1OC(=O)c1ccc(OC)cc1 2543941 YLJLBFMTGYZVFO-WGOQTCKBSA-N 479.558 4.642 30 50 JJEA CCOc1cc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc(OCC)c1OCC 10039079 MRCNFBGGURDQFC-UHFFFAOYSA-N 455.338 4.861 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccc(F)c2)nc1C 16730326 TVONMDXWISWXMB-LJQANCHMSA-N 498.507 4.998 30 50 JJEA C=CCC[C@@H](C(=O)N(CCNC(=O)[C@@H](CC=C)NC(=O)OC(C)(C)C)CC1CC1)c1ccccc1 1875295507 ZWRMWRZUUUDZCM-DNQXCXABSA-N 483.653 4.561 30 50 JJEA Cc1ccc(S(=O)(=O)Oc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 2997589 FXJHTXSEXSQPSB-UHFFFAOYSA-N 464.539 4.891 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C 13598879 IHSPDDWTPIBENS-XMMPIXPASA-N 468.569 4.699 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1C 24115939 BOVVQBPGHRAMGX-XMMPIXPASA-N 466.553 4.619 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 101915700 ZQJRTIOYQNBYIX-OHOZJJFFSA-N 481.589 4.574 30 50 JJEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 101916228 BJKCWLHCIBPGJA-WQWSHVPRSA-N 495.616 4.964 30 50 JJEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6393565 NKPADNLMEMBMOO-JOCHJYFZSA-N 470.953 4.629 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 9008525 WGFOFLLOJIVVOV-MRXNPFEDSA-N 486.303 4.597 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Br)c1 12385036 QXIRLBSFTVBOHY-DRAMBROLSA-N 471.351 4.689 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)NC1=O)Nc1ccccc1 16115129 MGPOPKZUVMVHJI-QYJQOTDOSA-N 492.988 4.869 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 19770806 NDLNEILXTKLSFL-OWJWWREXSA-N 497.975 4.900 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 702729 CXLQLYHHHBMHMZ-CTNGQTDRSA-N 486.362 4.605 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC 1201457 NMXFUWVLTJIUJF-VOIUYBSRSA-N 467.949 4.892 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 2775442 HGGZDLPBGXJZTB-AREMUKBSSA-N 491.584 4.930 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 2776009 CKNWJAQYFYDKQA-QHCPKHFHSA-N 482.920 4.838 30 50 JJEA Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8744032 SFMOBJGIWNYDQR-XMMPIXPASA-N 459.546 4.647 30 50 JJEA C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(OC)cc3)c(OCC)c2)SC1=S 22229002 LMHHKFIBKZMXDL-JWGURIENSA-N 471.600 4.939 30 50 JJEA COc1ccc(CN2CCC(/N=C(/O)OCC3c4ccccc4-c4ccccc43)(C(=O)O)CC2)cc1 328579064 MJFYCWXDXPVAGS-UHFFFAOYSA-N 486.568 4.858 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccncc2)cc1 1202131 TZXKIMBFKRHZNY-FQRUVTKNSA-N 458.558 4.938 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8779105 ABIMLWPPUGCCKL-IBGZPJMESA-N 465.487 4.621 30 50 JJEA C[C@@H]1[C@@H](N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)CCC[C@H]1C 245310041 GUUJHPDRNDMCKM-LEKSOVDPSA-N 466.500 4.621 30 50 JJEA CCCCn1ccnc1-c1cccc(NC(=O)N2CCN(c3cc(-c4ccc(C#N)cc4)[nH]n3)CC2)c1 1875324829 CITDUDIASCNQSC-UHFFFAOYSA-N 494.603 4.966 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 673669 OAZGPENSPZRKPX-XMMPIXPASA-N 451.494 4.554 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] 2758299 JDCJIWUJHOJBOU-DFBJGRDBSA-N 476.529 4.536 30 50 JJEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 1117535 LHAGFBNQHPIVOG-IEBWSBKVSA-N 476.754 4.860 30 50 JJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 19818184 ANNGMTMWSYZHNS-FQEVSTJZSA-N 477.342 4.745 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 217675869 JOQIYYGSSZJDJD-PAEMTNLTSA-N 466.445 4.859 30 50 JJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 96279718 NOWGYVQRGTUGCT-FPTDNZKUSA-N 498.557 4.685 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1OC 1454801 QNPYRTKGAVKDIC-FQEVSTJZSA-N 499.317 4.546 30 50 JJEA C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 2851006 JLRBTABJPGLNBQ-MRXNPFEDSA-N 492.630 4.604 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 20057254 ITCBHZWPJUPXJP-XMMPIXPASA-N 468.569 4.841 30 50 JJEA CCOc1cccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCc3ccc(OC)cc3)C2=O)c1 100062840 KOIWQBQFXAHZDK-XMMPIXPASA-N 489.597 4.937 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 253533422 KHHCHMMZQMHIEE-ZBGTXYLASA-N 494.632 4.625 30 50 JJEA biogenic CC(=O)Nc1ccc(/C=C\C(=O)c2cncc(C(=O)/C=C\c3ccc(NC(C)=O)cc3)c2)cc1 4578024 XTGHJMYDVQMLOW-PVRNWPCDSA-N 453.498 4.791 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8779104 ABIMLWPPUGCCKL-LJQANCHMSA-N 465.487 4.621 30 50 JJEA CC(=O)[C@@H]1[C@H](c2ccccc2)c2c(C)nc(SCC(=O)Nc3ccccc3)c(C#N)c2C[C@@]1(C)O 170622458 CSRQJVRITYZIGT-STROYTFGSA-N 485.609 4.637 30 50 JJEA N#Cc1c(NC(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)sc2c1CCC2 1070979 WAVZDSFKXVZEFK-UHFFFAOYSA-N 497.458 4.818 30 50 JJEA COC(=O)c1ccc(Cl)c(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)c1 2995389 ZRAWYRRUBUGYEC-RAWMCFOBSA-N 467.934 4.919 30 50 JJEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1OC 8856321 FNAJBFCLOFPYDC-GOSISDBHSA-N 456.907 4.597 30 50 JJEA CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1 35350959 XTKHMEZHGQMLSL-WDJPJFJCSA-N 488.584 4.576 30 50 JJEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(Br)cc2)C1=O 100871070 DPJNHHRQDHYISK-WJDWOHSUSA-N 475.320 4.901 30 50 JJEA O=C(C[C@H]1S/C(=N/c2ccc(Cl)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccc(F)cc1 137248302 BGTJOTFHQZLPEV-YGEBODMQSA-N 461.946 4.618 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1081998 IYQJBELCFMDHCG-XMMPIXPASA-N 476.529 4.951 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 2776008 CKNWJAQYFYDKQA-HSZRJFAPSA-N 482.920 4.838 30 50 JJEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 8846497 ALNROWDJOAISOL-GOSISDBHSA-N 478.726 4.546 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9233513 JWJSBAKAJRFZOI-DEOSSOPVSA-N 458.514 4.658 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccc(O)c1 100136692 LTDVGVXTZVIMAZ-XDHUDOTRSA-N 467.949 4.597 30 50 JJEA COc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br 6603253 OUCONWFDDMSUDD-UFWORHAWSA-N 484.173 4.729 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c(Cl)c1 239046366 FPLYPBVVPVQIBY-XTDINYQCSA-N 466.361 4.558 30 50 JJEA COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 19907211 PKZBBTJKZWQENU-DEOSSOPVSA-N 460.530 4.667 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1OC 253398064 BVWBMEVENGSPED-HUTJOEHLSA-N 486.476 4.532 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O 1132909 KMTDEVMDSKKNKI-DMZKTXOQSA-N 465.889 4.574 30 50 JJEA COc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 2506368 HKODRZUCIQJNOC-WGOQTCKBSA-N 457.559 4.877 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 2866994 HYHYGIOTYAWWDQ-OAHLLOKOSA-N 487.988 4.787 30 50 JJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)c2ccccc21 253410028 MTGWZFWEIDFPEI-BGMKMGARSA-N 465.461 4.964 30 50 JJEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)c(OC)c1 1443413 BIVNNKYGOZFJEW-NFKSOIJDSA-N 450.535 4.713 30 50 JJEA CCCOc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 5225735 AFFAUGLMXSRDBE-KBMIEXCESA-N 483.605 4.810 30 50 JJEA biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C 6407210 MNQOGPKMRKUIBK-HXUWFJFHSA-N 492.553 4.646 30 50 JJEA N#Cc1ccc(-c2ccc(OC(=O)C[S@](=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 8763491 MQGFBGAPVHHJSV-MGBGTMOVSA-N 474.416 4.865 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(F)cc1)c1ccccc1 9461788 YMDYNEJUVFJJHU-LJQANCHMSA-N 453.267 4.766 30 50 JJEA CCc1nnc(NC(=O)CSc2nc(-c3cccc(OC)c3)cc(C(F)(F)F)c2C#N)s1 17252381 MQHOYYXPKISNKM-UHFFFAOYSA-N 479.509 4.792 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccncc1 252694337 JGJQZNDVUNQLFZ-UICSCKNMSA-N 478.633 4.922 30 50 JJEA biogenic CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 8918867 KGQHLKDVSVYGMU-GOSISDBHSA-N 456.545 4.709 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 24334118 HGVJRBWHIHRALK-SANMLTNESA-N 491.632 4.546 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 1001876 SSWIPWROGPGMBU-HSZRJFAPSA-N 482.920 4.968 30 50 JJEA COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnn3C(C)C)CC(=O)O4)C2=O)cc(OC)c1OC 263585140 FNDTZZIWWYSDAH-NAGKPISUSA-N 490.512 4.547 30 50 JJEA biogenic COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1OC 860885 GAVDKFDIUIHTKW-OAQYLSRUSA-N 450.878 4.535 30 50 JJEA CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1 12410989 UJSJXSAMFUHTFG-WYMPLXKRSA-N 465.535 4.594 30 50 JJEA CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OCC 15321609 KZIMRRVIFWXGSF-AMOXOZGRSA-N 450.535 4.715 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccc([N+](=O)[O-])c1 19771079 OBJLGBIWIQHYBL-NYHFZMIOSA-N 452.894 4.783 30 50 JJEA C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)c2C#N)C1 20572191 YJMAQMUNQLJEDI-GJZGRUSLSA-N 499.687 4.974 30 50 JJEA O=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 59222215 OIVQVBDAMYDDEM-VVJJHMBFSA-N 496.069 4.944 30 50 JJEA biogenic,in-vitro CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 2788517 CSOPWWZXQOWWLI-MHECFPHRSA-N 496.585 4.986 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2923085 IBMKAPQNSFYRKU-UQBPGWFLSA-N 476.529 4.918 30 50 JJEA C[C@H](NC(=O)[C@@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F)c1ccccc1 97950867 SBPOFPFZMBXZAP-OIBJUYFYSA-N 478.233 4.795 30 50 JJEA Cc1c[nH]c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(-c3cccc(CC#N)c3)c12 143157631 BCFKACXAIBEPKR-UHFFFAOYSA-N 455.541 4.634 30 50 JJEA in-vitro COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cn(C)c3ccccc23)C4=O)cc(OC)c1O 253412533 RHCFURUEDKRJBI-OGBFJMLUSA-N 497.503 4.958 30 50 JJEA C=CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@@H](c2ccccc2)CC3=O)nnc1-c1ccccc1 1245839 JNBSAKJQITWUBD-HXUWFJFHSA-N 496.596 4.565 30 50 JJEA N#Cc1cc2c(cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc3ccc(Cl)cc3)c1)OCO2 1421126 VFQLTHJGCVWUIG-UHFFFAOYSA-N 490.324 4.647 30 50 JJEA C=CCNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 2279654 KYDINSYCXIVOID-BWAHOGKJSA-N 493.523 4.521 30 50 JJEA CCOC(=O)c1c([C@]2(C#N)Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)nc2ccccc2c1C 230029656 RUDAYEMHEHFFNO-NVQXNPDNSA-N 456.502 4.615 30 50 JJEA CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccc(C)cc2)CC1 638001 CHJXXCUZDPUVSM-UHFFFAOYSA-N 481.600 4.798 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1 263586913 ZMMINDQNYHFMMY-YCIJSJTNSA-N 480.472 4.958 30 50 JJEA biogenic COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1OC 12124974 RJTRDYPIJUYMHG-JCKPISHISA-N 471.888 4.540 30 50 JJEA COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O 253414205 WUAWDMYQNZLQED-QLTNSANVSA-N 488.492 4.778 30 50 JJEA biogenic CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 883242 FMFSFBLPWRDCBV-DEOSSOPVSA-N 465.933 4.823 30 50 JJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 909401 JKOMXXWZJUZSHZ-QMHKHESXSA-N 451.544 4.790 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 9358251 VRJZRFUWYCURNN-QHCPKHFHSA-N 451.563 4.916 30 50 JJEA CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Cl)c1O 16225502 BCGFOVWIUKODGR-YFLNJTSXSA-N 472.928 4.670 30 50 JJEA C=CCN1C(=O)/C(=C\c2c(O)c(OCC)cc(Br)c2Br)SC1=S 16676132 SIITVDPJPGAVCX-IZZDOVSWSA-N 479.215 4.703 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 22275865 OOZBDJCGIDFYGF-QFIPXVFZSA-N 456.970 4.577 30 50 JJEA C=CCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 100056491 OHCBJQXERNTLKZ-RLXMVLCYSA-N 490.596 4.662 30 50 JJEA in-vitro COc1ccc(NC(=O)[C@H](OC(=O)[C@H](/N=C(/O)c2ccccc2)c2ccccc2)C(C)C)cc1 328592503 ZTAVVEXNVGBJIJ-DNQXCXABSA-N 460.530 4.948 30 50 JJEA CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 3663893 KGNWXWQMMGSRPL-NRFANRHFSA-N 479.508 4.714 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 5225731 AFFAUGLMXSRDBE-CLOONOSVSA-N 483.605 4.810 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 19638217 NDBXXDZBQSWCQS-IVZQSRNASA-N 498.373 4.698 30 50 JJEA biogenic,in-vitro CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 19760866 GQPKQMMTUQDVGD-IDISGSTGSA-N 473.569 4.956 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 95532319 PZCROHBLMVQSNO-NRFANRHFSA-N 486.355 4.867 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OC)c3OC)CC(=O)O4)C2=O)cc1 217745512 MUNIKCNCLJWAMM-UUMRFZBWSA-N 488.492 4.778 30 50 JJEA biogenic CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 836114 VUZMQDYNFPBTFX-MRXNPFEDSA-N 451.114 4.701 30 50 JJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@H]3c3ccc(F)cc3)oc12 2620764 MOYSEVHTCTWWDH-SFHVURJKSA-N 465.462 4.523 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccccc2F)nc1C 9472278 AKBMNNKUCBUPCQ-IBGZPJMESA-N 498.507 4.998 30 50 JJEA CC(=O)Nc1ccc(/C=C\C(=O)c2cncc(C(=O)/C=C/c3ccc(NC(C)=O)cc3)c2)cc1 19908279 XTGHJMYDVQMLOW-MFUUIURDSA-N 453.498 4.791 30 50 JJEA CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1 28563821 MLSAQOINCGAULQ-QFMPWRQOSA-N 453.546 4.871 30 50 JJEA in-vitro C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)c(C)c1 33374305 OFEABCBKZZZFPQ-JJIBRWJFSA-N 486.597 4.715 30 50 JJEA COc1ccc(CN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccccc3OC)C2=O)cc1 100566683 MHVKDGXLRSNZBO-QHCPKHFHSA-N 475.570 4.546 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C(F)(F)F)cc1 239433114 XFSTXMVKJPURGL-YIILKADPSA-N 491.506 4.804 30 50 JJEA C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3ccco3)c2c1=O 1134329 DWNFJAUBAJWXFK-UHFFFAOYSA-N 465.556 4.837 30 50 JJEA Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)cc1 4558430 VASSMDUNODEECJ-UUYOSTAYSA-N 490.335 4.923 30 50 JJEA Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)n(C[C@H]2CCCO2)c1C 241588407 PCYHSKLMYFGFPT-KOSHJBKYSA-N 480.659 4.865 30 50 JJEA COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O 863631 HNMKFJKZDYIHSU-NRFANRHFSA-N 480.314 4.946 30 50 JJEA C=CCn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1Cl 9289710 QIJCXPTVSPBILX-UHFFFAOYSA-N 473.961 4.559 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1C 24116187 RHRHBBBALGRQCM-VWLOTQADSA-N 462.590 4.788 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 995793 MDDSUEKLFWZIBJ-XDHUDOTRSA-N 465.933 4.993 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 1081996 XRKOLPJDJALRTG-UQBPGWFLSA-N 476.529 4.917 30 50 JJEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 2872174 WWANMQIOTSTBJV-UHFFFAOYSA-N 498.004 4.926 30 50 JJEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1 248118083 CLMCMPHMONETGC-MEWSVHOLSA-N 483.955 4.595 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)ccc1OC 707594 KDXGVYHKCDDFNE-OYLFLEFRSA-N 467.949 4.892 30 50 JJEA CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 1120865 IEHDMZUEIJHKGM-GMAHTHKFSA-N 468.981 4.944 30 50 JJEA CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)(C(=O)OCC)C(F)(F)F 2191894 KXSJPHPYRJZJFJ-ODXCJYRJSA-N 475.533 4.750 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC 2830574 IYUHOIZFGIJIGB-WXTAPIANSA-N 477.557 4.637 30 50 JJEA CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 4624812 ZKLCXQIXWRJBCH-FQRUVTKNSA-N 459.542 4.976 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 257372810 HMGVYGVXOSDALV-RSBIJPRQSA-N 494.632 4.697 30 50 JJEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 8817889 LYRRVKLFTRWFJC-AREMUKBSSA-N 470.569 4.714 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)c(C)c1 9070504 DBYHHJVVSRBEJC-NRFANRHFSA-N 477.388 4.840 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2cn(Cc3ccccc3)c3ccccc23)NC1=O)Nc1ccccc1 16115422 HSFAXFZKOLMLGA-SWOYFSSUSA-N 481.581 4.640 30 50 JJEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccccc2)CC(=O)O3)C1=O 218035869 HTHDZHPTSYAGDF-OMMIQNFISA-N 458.466 4.770 30 50 JJEA biogenic C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O 257372846 NTIQDVXBXGAVJL-GJFSICLKSA-N 480.649 4.747 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1 263586714 XDKVQOSDNXXUIN-OLRBPVQESA-N 493.471 4.784 30 50 JJEA biogenic CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(OC)cc1 1146262 KWZUHYJSSMQVJH-UHFFFAOYSA-N 453.593 4.516 30 50 JJEA Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1 1213948 AVDDMIUYXIWWAC-OEAKJJBVSA-N 459.365 4.649 30 50 JJEA CC1=C/C(=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3C(F)(F)F)S2)CC(C)(C)C1 15768044 BZLQOWFZEQEORE-WMMPRDMWSA-N 452.502 4.744 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccccc2F)cc1 16267856 FGUHTMIRTVSHEF-HSZRJFAPSA-N 454.542 4.535 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)NC1=O)Nc1ccccc1 15857445 GTAYSEBMWQOIDH-QYJQOTDOSA-N 492.988 4.869 30 50 JJEA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 19770371 IRZBQLBKDIJUTD-FNZWTVRRSA-N 461.558 4.962 30 50 JJEA C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 2884437 FHUWSMRBEXPCEW-HXUWFJFHSA-N 451.552 4.792 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 2925430 KGOVVIADVLDHKI-JIPXPUAJSA-N 491.584 4.645 30 50 JJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC 9379996 KGCITHZVQKXDRW-VWLOTQADSA-N 497.588 4.662 30 50 JJEA C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1cccc(Cl)c1C 17084961 KWYKGUHQGWJUFI-UOODYVSWSA-N 455.967 4.997 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccc(O)c1 100136696 LTDVGVXTZVIMAZ-OSPHWJPCSA-N 467.949 4.597 30 50 JJEA CC(C)(C)[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)/C2=C(\O)N[C@H]1CCS(=O)(=O)C1 334158614 XNFXVFMAWKASQX-BBNKYDKRSA-N 480.677 4.680 30 50 JJEA C=CCc1cc(/C=C2/C(=O)N(c3cccc(OCC)c3)C(=S)N=C2O)cc(OCC)c1O 1203280 CYVPOUPZVQKXKH-XDHOZWIPSA-N 452.532 4.590 30 50 JJEA Cc1ccc(S(=O)(=O)N(/C=C2\Sc3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)cc1 9046418 OOJXVUNFEDCKLG-STZFKDTASA-N 452.513 4.929 30 50 JJEA CCCOc1cc(OCCC)c(C#CC#CCN2CCCCC2)cc1C#CC#CCN1CCCCC1 16667079 VKRITAAXVMSXLB-UHFFFAOYSA-N 484.684 4.946 30 50 JJEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20281861 VSZSFKUMCPJKMP-RUZDIDTESA-N 478.589 4.569 30 50 JJEA O=C(O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1c(F)cccc1Cl)C3=O 252484399 FVIDGSFEXGSWPO-UNUHRMFVSA-N 494.858 5.000 30 50 JJEA biogenic O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)c1 2816791 KBCMXYWNHHXGEQ-GYOGRMKZSA-N 488.499 4.871 30 50 JJEA C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)Cc1c(C)noc1C)C2 12207982 JTNFUCZNYHPMTD-UHFFFAOYSA-N 450.560 4.694 30 50 JJEA Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C(C)(C)CC2 222372174 YLZCSZJXSITBSE-SANMLTNESA-N 495.501 4.964 30 50 JJEA N#Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccco2)CC1 303135102 OZNYVTCNBJLHLM-UHFFFAOYSA-N 488.551 4.574 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)cc1 1202015 YELOTMMJZVEGPC-VWLOTQADSA-N 475.541 4.771 30 50 JJEA COc1cc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc(OC)c1OC(C)=O 2311776 WNOZCQUVMGXGOP-ZMOGYAJESA-N 454.552 4.730 30 50 JJEA COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC 8829798 RJVGDWJIUDIEHX-WEVVVXLNSA-N 466.461 4.975 30 50 JJEA COc1ccc(S(=O)(=O)N/N=C\c2cccc(OCc3cccc(C(F)(F)F)c3)c2)c(OC)c1 32577078 XHMLJIKGRIXOOS-VYYCAZPPSA-N 494.491 4.614 30 50 JJEA CC(C)(C)OC(=O)N[C@H](Cc1cccc(C#N)c1)C(=O)Nc1ccc2nc(-c3cccnc3)[nH]c2c1 1875351045 JDSGBJCSOZUCQC-HSZRJFAPSA-N 482.544 4.571 30 50 JJEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 1117530 LHAGFBNQHPIVOG-MJGOQNOKSA-N 476.754 4.860 30 50 JJEA C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1C 2866978 JKSUPTWHDOVOIF-UHFFFAOYSA-N 489.523 4.703 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 8987692 MBMZDHXLGXVAOS-DEOSSOPVSA-N 495.576 4.612 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 9379794 BLJPRCQBWFJMTB-LJQANCHMSA-N 450.318 4.617 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 13551089 OITYAWKXVFSOJN-QHCPKHFHSA-N 482.533 4.553 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC 19770465 AIYPMBVMQIOSCZ-DCFHFQCYSA-N 491.584 4.645 30 50 JJEA O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1 252501690 UHWLNHFJZUQQLV-HBFFOVPNSA-N 466.367 4.859 30 50 JJEA CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 869510 VHDWXEXBVGVRLD-UHFFFAOYSA-N 483.977 4.639 30 50 JJEA CCCC(=O)C1=C(NC[C@@H](C)NC2=C(C(=O)CCC)C(=O)CC(C)(C)C2)CC(C)(C)CC1=O 805751 JQRDWKAMGLHSOG-QGZVFWFLSA-N 458.643 4.579 30 50 JJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OCC)c1 2082416 WYNKELIGSJTZKH-FQEVSTJZSA-N 478.383 4.865 30 50 JJEA Cc1ccc(S(=O)(=O)N/N=C\c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)cc1 8455945 UOFVXWZIUIDYAY-YSMPRRRNSA-N 464.978 4.873 30 50 JJEA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 19770372 IRZBQLBKDIJUTD-FQRUVTKNSA-N 461.558 4.962 30 50 JJEA CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 2861024 OYUMZNRNCGGKAR-AREMUKBSSA-N 460.555 4.893 30 50 JJEA COc1cc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(OC)c(OC)c3)n2)ccc1O 16677639 BEKNZTCZFAREDK-JVWAILMASA-N 456.502 4.988 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 20322492 CLBJMXQBANXGIU-XAJLNHFYSA-N 491.559 4.918 30 50 JJEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 95276456 SDWMPOVOPFFPCL-HSZRJFAPSA-N 462.502 4.648 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O 853857 GIMRVEZIARCPLG-FNZWTVRRSA-N 475.541 4.545 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1213177 WSUPHLAFYZQHLX-BTYIYWSLSA-N 474.941 4.574 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8837659 LLCYUPVIZVOLSX-JOCHJYFZSA-N 465.937 4.604 30 50 JJEA C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 9261377 NVNCAZIYDWRORT-UHFFFAOYSA-N 493.589 4.869 30 50 JJEA O=C(O)c1cccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c1 96429679 BCZSMCGPVWKLCI-XAYXJRQQSA-N 467.510 4.727 30 50 JJEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccco1 1121743 LXWLTKHIZBNFHN-ZJSXRUAMSA-N 459.498 4.616 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Br)c1 1201479 INUUMZCIZLRCSL-SBUREZEXSA-N 482.374 4.992 30 50 JJEA COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1cccc(Br)c1 2521151 UGUYKGXYJDZXCY-ZVHZXABRSA-N 490.423 4.808 30 50 JJEA CN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 3964747 AXJQVVLKUYCICH-OAQYLSRUSA-N 487.412 4.761 30 50 JJEA investigational COc1ccc(CCN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC 95528656 KOWQGHSYHCXWNJ-XMMPIXPASA-N 489.597 4.589 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(O)c(OC)c2)cc1 666862 KETDLRSBIDCUNC-VWLOTQADSA-N 477.557 4.757 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 9379683 MKNALJJAPMIVDM-SFHVURJKSA-N 464.743 4.717 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)c(OC)c1 14943502 BIVNNKYGOZFJEW-BQNIGPCOSA-N 450.535 4.713 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 35828713 UNFPRBDIAYBGBR-WVMBUTMQSA-N 494.569 4.740 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 96304922 KCKBJVLFAAYBCB-QHCPKHFHSA-N 479.964 4.994 30 50 JJEA N#C[C@H](C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1nc(O)c2c3c(sc2n1)CCC3 1875336089 RSWPPHNCTJNXAV-GOSISDBHSA-N 478.537 4.623 30 50 JJEA Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCCCC2 2742550 XRTWLQARXCHIKZ-UHFFFAOYSA-N 461.307 4.814 30 50 JJEA CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(Br)cc2)cc1 3356888 GZFZILFNRFQKIN-UHFFFAOYSA-N 467.323 4.655 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1C 9019722 URBLPHXINOZCFX-DEOSSOPVSA-N 457.530 4.742 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 9235094 ZFFRYNBOILHRDZ-OAQYLSRUSA-N 477.388 4.840 30 50 JJEA O=C1/C(=N\Nc2nnc3c(n2)[nH]c2ccccc23)c2cc(Br)ccc2N1Cc1ccccc1 15776855 CJUGVXIMYYBMGZ-ANYBSYGZSA-N 498.344 4.632 30 50 JJEA O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(/N=C/c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1 25558289 OVZWXXSRRPKFPU-BUVRLJJBSA-N 456.418 4.692 30 50 JJEA CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc(OC)cc(OC)c1 2885006 PJCFJXWWZBVFOF-UHFFFAOYSA-N 483.619 4.525 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(O)cc1)c1ccc(Br)cc1 6460631 WBIUIDMUACWPPW-HXUWFJFHSA-N 450.288 4.938 30 50 JJEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O 9560051 DBMAUUHZIIONQK-YOEHRIQHSA-N 486.362 4.566 30 50 JJEA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccccc1OCc1ccccc1C#N 18093613 QOKQPPHZJXNENL-VWLOTQADSA-N 469.566 4.630 30 50 JJEA CC(=O)NC[C@H](C)CCC(=O)/C(C)=C1/C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253498082 ALRNNHYLXQPKKR-VZVOBMGPSA-N 469.666 4.927 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC(C)=O)cc1 717753 HWHIWTNAZDQSDS-DCFHFQCYSA-N 489.568 4.934 30 50 JJEA COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 2739243 MKPQCVPMNSVBIL-RUZDIDTESA-N 461.558 4.921 30 50 JJEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4617425 CSOPWWZXQOWWLI-HOYKHHGWSA-N 496.585 4.986 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OCC)cc2)nc1C 8779312 YLVCYHMOIPCFCM-SFHVURJKSA-N 498.582 4.871 30 50 JJEA O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)o2)c1 13497043 KBCMXYWNHHXGEQ-FIXRXZRXSA-N 488.499 4.871 30 50 JJEA COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O 253413303 UKRGTTNCQLYCTO-JJUBJSHISA-N 452.466 4.990 30 50 JJEA biogenic O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccco1 1121749 LXWLTKHIZBNFHN-URXFXBBRSA-N 459.498 4.616 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@@H]3c2ccccn2)cc1 1130446 XIMCWDBPAISFMV-NGOKVRLYSA-N 480.568 4.794 30 50 JJEA C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1nc2ccccc2s1 2880889 KYRQTZRHXGWLGM-UHFFFAOYSA-N 492.630 4.603 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 13551071 ITCBHZWPJUPXJP-DEOSSOPVSA-N 468.569 4.841 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 2757979 XBUZLYMJOYKIMK-IBVKSMDESA-N 495.019 4.957 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 2868647 BVUQBVLLXBQCOE-RDPSFJRHSA-N 453.579 4.800 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Br)OCO2 822068 NLTGOCIIMOJABL-WNSKOXEYSA-N 496.357 4.712 30 50 JJEA C=CCNC(=O)c1ccc(CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2834774 NDNJDMQEWIYQID-UHFFFAOYSA-N 464.587 4.705 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 19955435 SPWCTWTYWHZQPI-RCDICMHDSA-N 498.557 4.684 30 50 JJEA COC(=O)/C=C1/S/C(=N\C(=O)c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1=O 71773588 SDGLYCKTPKZBGI-XNMCOPNFSA-N 469.733 4.980 30 50 JJEA in-vitro O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12)[C@@H]1C[C@@H]31 252428532 JYERSMPVHFFJDZ-NTTRCTLSSA-N 455.945 4.730 30 50 JJEA COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)c(=O)c2c1 253412160 QBDJJKABNCRVBW-TXAUKBGOSA-N 466.445 4.859 30 50 JJEA biogenic C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1 1875386874 BNAGYCBNPOVAEF-XMMPIXPASA-N 496.464 4.730 30 50 JJEA O=C(C1=C2NC(=O)c3c(sc4c3CCCC4)N2Cc2ccccc21)c1cccc([N+](=O)[O-])c1 1751984 POLZGTPEDOWEQO-UHFFFAOYSA-N 457.511 4.850 30 50 JJEA C#CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OCC 2799798 SRENPUNLLNQRJL-AREMUKBSSA-N 468.578 4.910 30 50 JJEA CCCSC1=N/C(=C\c2cc(I)c(OC(C)=O)c(OCC)c2)C(=O)S1 15016625 NCKXZHXXGIKVES-JYRVWZFOSA-N 491.372 4.729 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1I 19313888 BATJAPDJCRSEHB-AOMKIAJQSA-N 499.348 4.826 30 50 JJEA COc1ccc(C(=O)Nc2ccc(/C(C)=N\NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 20568755 UNNYATLGJHGQDY-WGARJPEWSA-N 492.384 4.957 30 50 JJEA O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(/N=C/c2ccccc2[N+](=O)[O-])n(-c2ccccc2)n1 25558293 REMKVDRAZPXBID-BUVRLJJBSA-N 456.418 4.692 30 50 JJEA O=C(Nc1cccnc1)/C(=N/Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C(=O)c1ccccc1 136690181 FLQWVCLPNHHJQO-IWBSIUBASA-N 460.497 4.914 30 50 JJEA N#Cc1ccc(-c2ccc(OC(=O)C[S@@](=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 8763490 MQGFBGAPVHHJSV-XIFFEERXSA-N 474.416 4.865 30 50 JJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCC(=O)O)CC(=O)O4)C2=O)c2ccccc21 253402120 GBAAAICUNGZKOM-AYUJEJKZSA-N 495.487 4.699 30 50 JJEA biogenic COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 9635822 YJPKJOHADQXJQM-DEOSSOPVSA-N 462.546 4.627 30 50 JJEA C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CCn1nc(C)cc1C)C2 11909115 HSSDJPGWPIBDQM-UHFFFAOYSA-N 463.603 4.750 30 50 JJEA C=C[C@](C)(C[C@H]1O[C@H](C#N)[C@@]23C(=O)CC[C@@H]2CC[C@@H](C)[C@@]13C)OS(=O)(=O)c1ccc(C)cc1 71786313 AZMSCFZMIXAZQB-KUIDEAANSA-N 471.619 4.728 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16731219 NHPUDFRBIYEIQD-DEOSSOPVSA-N 476.504 4.797 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl 20230491 RHZXPWISJZMWCE-FQEVSTJZSA-N 463.361 4.532 30 50 JJEA CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 97950714 VDLKFIMRWDVVGG-INIZCTEOSA-N 468.834 4.844 30 50 JJEA Cc1ccc(C(=O)[C@H]2/C(=N/O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(Br)cc2)cc1 257540348 FAMXJSXANJJODG-QWLIOMPUSA-N 479.330 4.880 30 50 JJEA C=CCOC(=O)COc1ccc2c(=O)c(Oc3cccc(OC)c3)c(C(F)(F)F)oc2c1 2666301 LCKOAYZRKKYSAF-UHFFFAOYSA-N 450.365 4.721 30 50 JJEA biogenic CC(=O)NC[C@@H](C)CCC(=O)/C(C)=C1/C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253498081 ALRNNHYLXQPKKR-OKUYBFKCSA-N 469.666 4.927 30 50 JJEA COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 709308 PGLZZAOWIHLHHP-RUZDIDTESA-N 461.558 4.791 30 50 JJEA COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1 1155670 OKYLQZPUNLMOLR-FQRUVTKNSA-N 489.568 4.795 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)ccc1OCC(C)C 9271845 PTMSQMXUXHAFOS-XMMPIXPASA-N 457.530 4.598 30 50 JJEA C=CCCC(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@H]2CCOC2)C1 11975857 DIIZXVOXGHIRMM-IBGZPJMESA-N 450.560 4.818 30 50 JJEA CC1=CC(=O)/C(=C(/C)N/N=C2\CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O1 1857525253 DMNRTWGZPCGAPI-WHJWPBGRSA-N 452.595 4.559 30 50 JJEA O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] 8856275 FPNYZWLNJWPIGP-VHAJSEAWSA-N 460.515 4.755 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1 9272815 DARZKOVJGXOHMC-VWLOTQADSA-N 475.516 4.938 30 50 JJEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 11789327 LNFNSOXAOORPSQ-FQEVSTJZSA-N 488.632 4.989 30 50 JJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCc2ccccc2)cc1 16212951 GMGWGYOFQYCLGN-XMMPIXPASA-N 476.598 4.857 30 50 JJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C 253533746 QNQACIGXQHKRNE-FLKASFRGSA-N 480.653 4.609 30 50 JJEA biogenic COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(OC)c(OC)c2)CC(=O)O3)C1=O 263585269 GXSGXFDLHAOQAT-VLZFXTDASA-N 458.466 4.770 30 50 JJEA biogenic O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 263585483 JELPMRAEKPWVEA-QEPAMEFZSA-N 476.868 4.874 30 50 JJEA biogenic Cc1cccc(-n2ncc(C(=O)Nc3ccn(-c4cccc(F)c4C#N)n3)c2C(F)(F)F)c1 1458839722 ZQRQKPUURRLMFE-UHFFFAOYSA-N 454.387 4.648 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 805483 WZYNVORPWFIIKQ-RUZDIDTESA-N 455.510 4.547 30 50 JJEA biogenic C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 2842937 HLNXVRXOMNVCJW-HXUWFJFHSA-N 488.521 4.659 30 50 JJEA COc1ccc(CCCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1C 2855932 LAIOAIXYFQGMGJ-UHFFFAOYSA-N 495.674 4.850 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1C 4762632 WXDJXEXZWGNSJB-OZWPHOJSSA-N 465.590 4.874 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 9066081 GCWKWHBRIWDLQX-DEOSSOPVSA-N 495.576 4.612 30 50 JJEA C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1OCc1ccccc1Cl 9234816 ROAGEVHTIKMBLN-MDZDMXLPSA-N 469.881 4.524 30 50 JJEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCCOC)CC1 14532156 RFDQGHUPCOAIBT-RUZDIDTESA-N 465.638 4.625 30 50 JJEA O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccc(F)cc2)S1 18085289 SOZCRPSVLBSTBY-CVRXZBCSSA-N 495.507 4.854 30 50 JJEA Cc1ccc(C(=O)[C@H]2/C(=N/O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(Br)cc2)cc1 257540347 FAMXJSXANJJODG-NCCYLQPBSA-N 479.330 4.880 30 50 JJEA C=C(Cl)COc1cc(CN(C(=O)c2ccc(N3CCCC3=O)cc2)C2CC2)ccc1OC 299775876 KZELFMCBZBLCAN-UHFFFAOYSA-N 454.954 4.758 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N2CCOCC2)cc1 2844599 SPFKMJUUKTXMJA-IDISGSTGSA-N 490.575 4.587 30 50 JJEA CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1cccc(F)c1 8867180 ZCLZRZBRDSNBPA-VKEPEHDUSA-N 457.861 4.584 30 50 JJEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1O 9560036 PPUQCOVGSSLGEV-GXTWGEPZSA-N 476.754 4.821 30 50 JJEA COC(=O)c1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 2784154 VWVRNYVIDYTCBY-VWLOTQADSA-N 489.568 4.699 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 5918675 VNORAFYEJQPBTB-FQEVSTJZSA-N 467.522 4.947 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1C 8926876 VUGONCWUATXZTI-DEOSSOPVSA-N 457.530 4.742 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 9014881 GUSIFIORZZVTKM-JOCHJYFZSA-N 472.453 4.554 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 16265781 NDZHXORLOUSARU-FGCOXFRFSA-N 477.532 4.540 30 50 JJEA CCCCOc1cccc(N2/C(=N/C(=O)[C@H](CC)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 245256866 UIVBODYCOITOQR-FBDJMZIBSA-N 486.659 4.661 30 50 JJEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br 716978 SDIXCMQCDFABQU-QKVFXAPYSA-N 478.383 4.776 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1 1203308 ITXVFIMQXIDQMQ-KCWPFWIISA-N 473.569 4.956 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cc(Br)ccc1O 2850852 AKROXNUDIDYIEX-UHFFFAOYSA-N 473.396 4.892 30 50 JJEA Cc1cc(C=O)c(O)c(/C=N/N=C(/N/N=C/c2cc(C)cc(C=O)c2O)SCc2ccccc2)c1 3123157 PJONDSAZFGXAQC-ZDMXEENZSA-N 488.569 4.587 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1)c1cccs1 9123751 GTKFTXFOBRJRER-GOSISDBHSA-N 455.333 4.684 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(N(C)C)cc1 16361188 JYTJWOBTQSDMAD-XPEQFSOGSA-N 494.632 4.632 30 50 JJEA COc1ccc(OC)c([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 25781726 HKEHNANQGWOKSX-DEOSSOPVSA-N 461.562 4.650 30 50 JJEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)cc(OC)c1O 263586209 RHCFURUEDKRJBI-BTMMFNIDSA-N 497.503 4.958 30 50 JJEA biogenic C=CCc1cc(/C=C2/C(=O)N(c3cc(OCC)ccc3OCC)C(=O)N=C2O)cc(OCC)c1O 977336 GLGSJODRLBONAC-CPNJWEJPSA-N 480.517 4.824 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1456154 GMKQRRPEWIXIEP-AVRWGWEMSA-N 477.557 4.637 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 19770151 XLRAYDHAZXLXND-LAUBAEHRSA-N 474.395 4.775 30 50 JJEA C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1 1113658 RBURMMWTPKTVLO-QGZVFWFLSA-N 464.374 4.519 30 50 JJEA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)cc2)cc1 2978757 WKLZNHRKNFQERQ-UHFFFAOYSA-N 465.600 4.617 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 2981193 HWYYNPAIDNHBCS-HSZRJFAPSA-N 489.634 4.613 30 50 JJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(F)cc2)s1 8739568 OAPSFPJBWIOTIS-IBGZPJMESA-N 453.495 4.556 30 50 JJEA C=CCc1ccccc1OCCOc1ccccc1/C=c1\sc2nc3ccccc3n2c1=O 9334115 DRXGNESHNDFPFB-BWAHOGKJSA-N 454.551 4.643 30 50 JJEA CCC/C(NNc1nc2ccccc2c2ccccc12)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 102909588 VICMSARSCZIEEX-KLIPWGEBSA-N 459.546 4.716 30 50 JJEA O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 9244166 MNTITGQETRPERB-IBGZPJMESA-N 480.274 4.535 30 50 JJEA CCOc1ccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c([N+](=O)[O-])c1 15799549 JZTZLUXAAOOHSC-UHFFFAOYSA-N 456.270 4.586 30 50 JJEA COc1cc2c(cc1OC)[C@@H](CC#N)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 217496325 BLVNXMPBYFIFNR-CFEXSODHSA-N 464.606 4.831 30 50 JJEA biogenic COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1O 253411708 OZMQHSMOZLYKCR-BGMKMGARSA-N 468.461 4.886 30 50 JJEA biogenic COC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1ccc(F)cc1F)C(F)(F)F 3619693 KNKYRKRUEDVREE-INIZCTEOSA-N 487.303 4.529 30 50 JJEA COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 8413122 HFCNBSGDBNYHHB-DEOSSOPVSA-N 461.562 4.650 30 50 JJEA C=CCOc1c(OC)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 16312361 VDLLFLZBLCZSEN-NRFANRHFSA-N 455.942 4.797 30 50 JJEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(C)cc(O)nc4c3)C[C@@H]1C)C2=O 888090393 WMXORKIALPFUCM-NRRJATNASA-N 494.931 4.838 30 50 JJEA CSc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 1112809 MCTLOROYCVEPBR-IBGZPJMESA-N 451.573 4.655 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2772059 ULDOTCGJIJWPDP-NLFFAJNJSA-N 476.529 4.536 30 50 JJEA C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1/N=C(c2ccco2)OC1=O 2822729 ARXSQICLLVGMDF-CAPFRKAQSA-N 460.442 4.719 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)nc1C 8817981 VWMOKENAXXTSGV-QGZVFWFLSA-N 486.908 4.814 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1ccccc1F 19798444 ZNIJEVKCFFYEBL-CUMRGQLISA-N 491.559 4.918 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O 853855 GIMRVEZIARCPLG-IBVKSMDESA-N 475.541 4.545 30 50 JJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C)o1 20230695 FSCXWDRKAWHEPD-NRFANRHFSA-N 460.958 4.560 30 50 JJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(Br)s2)C2=C(CCCC2=O)N1 20601959 DTJOWTLPXKZNIM-HXUWFJFHSA-N 458.381 4.821 30 50 JJEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 245226857 OWAYPNQIKOPQFI-UWBCWPKDSA-N 467.352 4.959 30 50 JJEA N#Cc1cc(C(=O)N2C[C@@H]3[C@@H](C2)[C@H]2CC[C@@H]3N(C(=O)CCc3ccc(Cl)cc3)C2)ccc1Cl 1875347742 WXBKLWNCQIZGLD-IVDSKFSHSA-N 482.411 4.807 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O 1132916 KMTDEVMDSKKNKI-XMHCIUCPSA-N 465.889 4.574 30 50 JJEA CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C 2877598 DEWIMGKSXRQMOW-UHFFFAOYSA-N 452.561 4.601 30 50 JJEA aggregator C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc(Cl)cc1 12342984 JZDULGSBPZLGKT-DTKBVBGUSA-N 469.781 4.987 30 50 JJEA CC(=O)Oc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 1196032 FAZOQLCWZUVIKA-VWLOTQADSA-N 459.542 4.959 30 50 JJEA C#CCOc1c(I)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OCC 2815553 SAXCSOWEUNENPV-VBKFSLOCSA-N 485.343 4.538 30 50 JJEA COc1ccc([C@](O)(C#CC#C[C@@](O)(c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1 3122055 HVYXVJAJEZOHRC-MEKGRNQZSA-N 474.556 4.883 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C 9234091 IHSPDDWTPIBENS-DEOSSOPVSA-N 468.569 4.699 30 50 JJEA CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 13482487 OTRUBPKKJPADQT-ZDUSSCGKSA-N 467.875 4.644 30 50 JJEA aggregator CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 16156148 CETZUEYNDSXHNI-XMMPIXPASA-N 487.512 4.866 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(OC)c1 239030679 CGFOBBSKFYKKAR-UIDQEFQQSA-N 481.589 4.574 30 50 JJEA CN(C(=O)c1cccs1)c1ccccc1C(=O)N1CCN(c2ccc(C#N)cc2Cl)CC1 1875335241 YAZUYVUSXKHCIQ-UHFFFAOYSA-N 464.978 4.512 30 50 JJEA CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 1461047 NONKJJDOEACDMI-FIMBPPNMSA-N 495.616 4.964 30 50 JJEA COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(Br)cc1 2791125 PWIYMEWGYPWWPC-LSFURLLWSA-N 469.311 4.737 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)o1 9805137 RJYGVXXKPGUNPU-VOIUYBSRSA-N 455.938 4.793 30 50 JJEA O=C1C[C@@H](S/C(=N/c2ccc(F)cc2)NCCc2ccccc2)C(=O)N1c1ccc(F)cc1 15658820 OZHHCLZVMNJSDL-JOCHJYFZSA-N 465.525 4.850 30 50 JJEA COc1cccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)cc2)c1 18143021 XAADGUNUIQVTJW-PFONDFGASA-N 450.516 4.507 30 50 JJEA COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccc(OC)cc12)C3=O 263585478 JCGBEAWTVVOUAD-XMHNKCIGSA-N 482.492 4.999 30 50 JJEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 6444652 UPQNUZINAFLJOH-HXUWFJFHSA-N 463.559 4.936 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 2758125 GZOHCOOEEXPHIM-SIBVEZHUSA-N 479.548 4.776 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 4068016 LOEAPQQSCGWDSM-QFIPXVFZSA-N 459.608 4.691 30 50 JJEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O 9559967 JPMIOTALOCHLIX-STQMWFEESA-N 462.365 4.619 30 50 JJEA COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)c(O)nc2c1 253623694 HGUAHTAEYQRQAP-QREGZJMFSA-N 455.422 4.599 30 50 JJEA biogenic C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1OC 1108496 OKFGRFBYOOZIES-UHFFFAOYSA-N 464.328 4.667 30 50 JJEA Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2)cc1 3000224 KDYRFUQWVIDMIG-UHFFFAOYSA-N 477.582 4.806 30 50 JJEA C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O 6001630 QKEDJCCCNZWOBS-SGOPFIAHSA-N 454.519 4.580 30 50 JJEA biogenic,in-vitro CCOC(=O)c1sc(NCCCOC)nc1CSc1nc(C(F)F)cc(C)c1C#N 20607343 UXRRRWRLFRDVMX-UHFFFAOYSA-N 456.540 4.573 30 50 JJEA N#Cc1c(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@H]3C2=O)sc2c1CCCC2 238923648 PEKOAXRGSBGSSR-NJDAHSKKSA-N 479.945 4.796 30 50 JJEA O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1 252501691 UHWLNHFJZUQQLV-VRKJEAOJSA-N 466.367 4.859 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccs2)cc1 9041858 YTWWDEJLPDNVOA-SFHVURJKSA-N 498.582 4.871 30 50 JJEA C=C(Cl)Cn1c(=O)c(CN2CCN(c3ccc(C)cc3C)CC2)cc2cc(OC)c(OC)cc21 19835651 YUKWGVQEHZHBPB-UHFFFAOYSA-N 482.024 4.710 30 50 JJEA C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 20109836 VOOBJYHTDXFDGO-UHFFFAOYSA-N 470.363 4.561 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 96024103 SPWCTWTYWHZQPI-JLCFBVMHSA-N 498.557 4.684 30 50 JJEA C=CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1-c1ccco1 2860508 KTZCMGXIDLJSFF-UHFFFAOYSA-N 494.358 4.676 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)o1 8818173 CGZKECMHVJCQFQ-IBGZPJMESA-N 453.292 4.524 30 50 JJEA CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9317097 NHBISZGHZKVHER-OAQYLSRUSA-N 454.533 4.736 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)cc1 217693030 AWVHHTYYWOKNCS-MRKHCSQQSA-N 496.471 4.867 30 50 JJEA biogenic O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 8818378 OZDRLOCYONWLAH-IBGZPJMESA-N 480.274 4.535 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1 19867116 VRJAHTKDAAZNJA-VGSWGCGISA-N 452.348 4.984 30 50 JJEA OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95537659 BSXJTDJJVULBTQ-UHFFFAOYSA-N 450.088 4.988 30 50 JJEA in-vitro CCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S/C1=N/c1cccc(C(=O)O)c1 100311658 WLIUFHDNELRGCW-XQGMVTDFSA-N 491.363 4.788 30 50 JJEA Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1c(F)c(F)c(Br)c(F)c1F 2778126 FTSZQPZZUHEEIL-UHFFFAOYSA-N 454.527 4.664 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1 666741 RVDBFDJFZUKRBP-QHCPKHFHSA-N 483.948 4.774 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 847998 UUEVMBRVIUIASZ-LAUBAEHRSA-N 474.395 4.775 30 50 JJEA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 1130977 DRIUDTWNLCYNAL-QHCPKHFHSA-N 491.638 4.561 30 50 JJEA O=C(Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1)c1ccccc1 2542992 JKLLOOOUPNHAAR-OEAKJJBVSA-N 460.397 4.799 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 9246386 FLHLEHAWGWEDKB-SANMLTNESA-N 469.537 4.855 30 50 JJEA biogenic COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)c1 16345544 STFAXKOXFFFQSE-QFIPXVFZSA-N 489.597 4.952 30 50 JJEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 16212814 AWBBMPLAPWPSJM-RUZDIDTESA-N 480.605 4.713 30 50 JJEA COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1OC 18195819 HTQQOPDYCINPMV-QFIPXVFZSA-N 475.545 4.804 30 50 JJEA C=CCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OC)nnc1-c1cc(Cl)ccc1OC 20344861 ODDNSQHVIRASPO-UHFFFAOYSA-N 493.010 4.680 30 50 JJEA Cc1ccc(S(=O)(=O)OC[C@H]2C=C[C@H](COS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 101143868 DJCYVHCIMQCMFP-FGZHOGPDSA-N 498.622 4.851 30 50 JJEA O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253400834 FEDYOBAEGWLQOW-YBAOBPEKSA-N 480.394 4.932 30 50 JJEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)ccc1O 253414296 XAGKYRAJACEXDI-BTMMFNIDSA-N 467.477 4.950 30 50 JJEA biogenic COC(=O)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 717003 QQIRWVKTIDGUHJ-RUZDIDTESA-N 473.569 4.863 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2762171 DZGROBGQIBTNNS-OSPHWJPCSA-N 496.947 4.799 30 50 JJEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc21 2860318 QTDDHLCRZQKKDG-UHFFFAOYSA-N 460.588 4.708 30 50 JJEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 6196240 OYKIQUXBEGEYHU-OAQYLSRUSA-N 477.542 4.593 30 50 JJEA C=CCOc1ccc(/C=C2\SC(=S)N(CN3CCN(c4cccc(C)c4)CC3)C2=O)cc1 15799489 HKJVCFFAAQYKLG-QJOMJCCJSA-N 465.644 4.541 30 50 JJEA CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl 97950678 RJOXWBURXSCGOE-KRWDZBQOSA-N 482.861 4.933 30 50 JJEA CCCCCCCCC[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 252460732 HULQLTYDKCDRDQ-DGERBCHDSA-N 453.691 4.820 30 50 JJEA biogenic CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@H](CCCNC(=O)C=CC[C@H]4[C@H]3CC[C@H]12)N(C)C5=O 2332918084 GLOPTRWFPWLGOK-QQFHIBDLSA-N 494.676 4.581 30 50 JJEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 2772146 FCZUMFGIYJCRLU-HOYKHHGWSA-N 467.587 4.784 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 4068017 LOEAPQQSCGWDSM-JOCHJYFZSA-N 459.608 4.691 30 50 JJEA O=C(O)COc1ccc(Br)cc1/C=C1\N=C(SCc2ccccc2)SC1=O 15016814 XFCXDQLOWYYMPG-DHDCSXOGSA-N 464.362 4.816 30 50 JJEA C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)NC2=O)cc1OC 8461783 YJHBKHDDZFGGNP-UDWIEESQSA-N 484.961 4.817 30 50 JJEA Cc1cc(NC2=CC(=O)CC(C)(C)C2)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1C 9594837 PDYOYACOZVUKQE-UHFFFAOYSA-N 496.611 4.997 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1Cl 13123417 KXKJTEBPCLARJG-FQEVSTJZSA-N 471.966 4.665 30 50 JJEA N=C1O[C@H](c2ccccc2Cl)C(=N\Nc2ccc(C(=O)O)cc2)/C1=N/Nc1ccc(C(=O)O)cc1 25585429 VGTFRDZGDXZYNK-ONGQBLAWSA-N 491.891 4.721 30 50 JJEA CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN 1501016364 RVPLNCFWJATBMI-GIWCCYDRSA-N 465.568 4.630 30 50 JJEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1 12371523 CLMCMPHMONETGC-RBOWJBJUSA-N 483.955 4.595 30 50 JJEA CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 97950719 OVEPSZPNYZGSOC-MRXNPFEDSA-N 468.834 4.844 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 651915 OAIKPLMYFBDBTD-OPAMFIHVSA-N 452.894 4.783 30 50 JJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 1082688 UACQMODEFJGMID-HSZRJFAPSA-N 482.533 4.803 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 253533421 KHHCHMMZQMHIEE-XAWSHPANSA-N 494.632 4.625 30 50 JJEA biogenic O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 8818379 OZDRLOCYONWLAH-LJQANCHMSA-N 480.274 4.535 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1 9086021 GTQJLEHXHZTXMU-QFIPXVFZSA-N 487.936 4.581 30 50 JJEA CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F 12413177 OXVQUKKBOSSRSE-IBGZPJMESA-N 473.904 4.808 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 95483290 CSGQZSHDBKVAJJ-JOCHJYFZSA-N 470.522 4.543 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)c(OC)c1 263586904 ZKWAWWFFEUEHCW-PAEMTNLTSA-N 458.466 4.770 30 50 JJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 708202 YMVMMQRDOIWESE-AFMDSPMNSA-N 477.557 4.724 30 50 JJEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 2890299 VBGDTCYDRMPBRQ-UHFFFAOYSA-N 473.396 4.557 30 50 JJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2cccs2)cc1OC 8430353 NPSVEBMPSUJKIU-VOIUYBSRSA-N 453.560 4.690 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1C 9233620 ICACSRYACSATJD-JOCHJYFZSA-N 493.357 4.940 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 22275997 QMCSZGBZMPGZLV-QFIPXVFZSA-N 456.970 4.577 30 50 JJEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O 2280594 BNOWUPJMKHRLTB-BAACNHRGSA-N 462.600 4.563 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@@H]3c2cccnc2)cc1 25783107 GATIQHGWEISXEY-ZBLYBZFDSA-N 480.568 4.794 30 50 JJEA C=CCOc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 245309659 FAGWXHRYXJSUFW-OIKPOIBNSA-N 450.579 4.567 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 257360830 KHHCHMMZQMHIEE-LJYVHDEMSA-N 494.632 4.625 30 50 JJEA COc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)c(Br)c(OC)c1OC 939862 OUJSUQOWRLOQBC-UHFFFAOYSA-N 451.342 4.539 30 50 JJEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 1176371 FMCBQPHJUQEPGB-WOJGMQOQSA-N 475.950 4.909 30 50 JJEA C=CCN(CC=C)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@@H]3CCCO3)n(C)c12 11784862 IVISELNHXILADN-QFIPXVFZSA-N 450.583 4.758 30 50 JJEA Cc1nnnn1-c1cc(NC(=O)N[C@H](CC(F)(F)F)c2ccc(C(F)(F)F)cc2)ccc1F 1875322635 ZLBNRVLKSGHDGE-OAHLLOKOSA-N 476.356 4.944 30 50 JJEA COc1ccc(OC)c([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 2784297 ZSKUHFFNZVCOLK-SANMLTNESA-N 491.584 4.930 30 50 JJEA Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2887664 ZRLXLEDVUWWZOH-UHFFFAOYSA-N 453.951 4.549 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5n(C)c3=O)CC(=O)O4)C2=O)cc1 263586778 XUCBNNRRMZFMHH-PMIGXTIBSA-N 479.488 4.604 30 50 JJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC 1201460 NMXFUWVLTJIUJF-GYCJOSAFSA-N 467.949 4.892 30 50 JJEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Cl)c(O)c(OCC)c2)cc1 13568526 GSSLPSOOEFHVCT-MAUKXSAKSA-N 455.938 4.847 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 847997 UUEVMBRVIUIASZ-UTKZUKDTSA-N 474.395 4.775 30 50 JJEA COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 2775781 JZTJBUKECMNUDK-VWLOTQADSA-N 477.557 4.627 30 50 JJEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 1122364 FAHYXMHZZFPQON-OAQYLSRUSA-N 481.346 4.887 30 50 JJEA COC(=O)c1ccc(C(=O)Nc2nc3ccc(Nc4cc(C#N)c(C#N)cc4[N+](=O)[O-])cc3s2)cc1 9088613 MSIJLXHIFHSNGJ-UHFFFAOYSA-N 498.480 4.730 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(N(C)C)cc1 19770932 KPGWFRLQVMWSOB-OSPHWJPCSA-N 450.966 4.941 30 50 JJEA C#Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C 600747 GDLNHSUSOZEAOR-UHFFFAOYSA-N 479.515 4.624 30 50 JJEA in-vitro C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(Br)ccc1O 2858635 OBXWVLMMIKTEDS-UHFFFAOYSA-N 481.322 4.608 30 50 JJEA COc1ccc(CCN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC 16677674 KOWQGHSYHCXWNJ-DEOSSOPVSA-N 489.597 4.589 30 50 JJEA COc1cc(/C=N\Nc2cccc(Br)c2)ccc1OCC(=O)NCc1ccccc1 32465102 YVRYOIWBZYPIOL-YSMPRRRNSA-N 468.351 4.599 30 50 JJEA CCOc1ccc2nc(NC(=O)[C@H](CC)Sc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)sc2c1 10035023 BGMUXNZUGHGDBW-SFHVURJKSA-N 491.598 4.826 30 50 JJEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(CC[C@@H](C)c3ccccc3)CC2)C1=O 11910313 SENSPBHKTCPFKB-HLADLETHSA-N 471.645 4.839 30 50 JJEA C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 16115407 MASSHPCKZWRRCW-MOSHPQCFSA-N 484.961 4.734 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br 19770194 GZTVDVLIZVPREA-LJQANCHMSA-N 450.398 4.713 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 1120931 DLONHYBBLAGCRH-LJQANCHMSA-N 456.267 4.960 30 50 JJEA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1 2519905 WCKXRYFHZVJMMS-NLRVBDNBSA-N 460.559 4.641 30 50 JJEA COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(Nc3ccc(C)cc3)C(=O)N2C)c1 12461660 IHOVHWHREPMMJY-AREMUKBSSA-N 472.541 4.783 30 50 JJEA COc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 15856297 ZYACAELJFHKENJ-PFONDFGASA-N 450.516 4.507 30 50 JJEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccccc2OC)CC(=O)O3)C1=O 218099525 MGWBDWPZDVAEOQ-HUTJOEHLSA-N 488.492 4.778 30 50 JJEA biogenic Cc1ccc(C(=O)[C@@H]2/C(=N/O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(Br)cc2)cc1 257540346 FAMXJSXANJJODG-IMBHKJIMSA-N 479.330 4.880 30 50 JJEA CCCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 2276987 SZXGJHNDLNJNBS-UHFFFAOYSA-N 463.047 4.978 30 50 JJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCc2ccccc2)cc1 16212948 GMGWGYOFQYCLGN-DEOSSOPVSA-N 476.598 4.857 30 50 JJEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1OCCc1ccc2c(c1)CCO2 217986499 MRQOQDNOCCOCKW-QHCPKHFHSA-N 498.531 4.781 30 50 JJEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2762170 DZGROBGQIBTNNS-MZNJEOGPSA-N 496.947 4.799 30 50 JJEA C=C(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCC3 2848585 CACWYWVJDANSDP-UHFFFAOYSA-N 476.023 4.916 30 50 JJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8837660 LLCYUPVIZVOLSX-QFIPXVFZSA-N 465.937 4.604 30 50 JJEA O=C(C[C@@H]1S/C(=N/c2ccc(Cl)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccc(F)cc1 137248359 BGTJOTFHQZLPEV-LFADMSOISA-N 461.946 4.618 30 50 JJEA N#C[C@@H](C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1nc(O)c2c3c(sc2n1)CCC3 1875336090 RSWPPHNCTJNXAV-SFHVURJKSA-N 478.537 4.623 30 50 JJEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Cl)c(O)c(OCC)c2)cc1 13568528 GSSLPSOOEFHVCT-YJBOKZPZSA-N 455.938 4.847 30 50 JJEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)c(OC)cc1Br 16447586 OADROWBLOMLGFM-DOTOQJQBSA-N 470.363 4.779 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 19806080 NGWNWBCKQJXUAB-XMMPIXPASA-N 460.530 4.985 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)nc1C 9175232 IZUFHZXPLBHQPI-IBGZPJMESA-N 480.517 4.859 30 50 JJEA Cc1c(I)cn(CC(=O)Nc2c(C(C)C)cccc2C(C)C)c(=O)c1C#N 2325823345 OLGNPJGNGVOBSH-UHFFFAOYSA-N 477.346 4.519 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 844541 LZPDBOMBWHFKGX-MHECFPHRSA-N 462.502 4.528 30 50 JJEA CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 1120860 IEHDMZUEIJHKGM-GGAORHGYSA-N 468.981 4.944 30 50 JJEA COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 3664826 YOXJYABLTQKGAL-FQEVSTJZSA-N 467.909 4.511 30 50 JJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 245226856 OWAYPNQIKOPQFI-AZXYCULQSA-N 467.352 4.959 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)ccc1O 847624 PGEOLPRAAPPXSP-VWLOTQADSA-N 463.530 4.511 30 50 JJEA CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 1422756 KLZFHBOXQSQEFN-WQTXXOFMSA-N 494.613 4.637 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2cccnc2)cc1 9348050 DIHMTWJSIJQTCW-ACSYHNTCSA-N 497.551 4.856 30 50 JJEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1 12462578 DFLVXCCHPVUQQK-VZTVMPNDSA-N 497.982 4.903 30 50 JJEA C=CCOc1c(Cl)cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1OC 13914136 AZJQZAXSFUYOFZ-HXUWFJFHSA-N 457.983 4.653 30 50 JJEA 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(C(F)(F)F)cc1 35898372 GZDYJSCEGYKXBI-NGVQZCTJSA-N 479.495 4.660 30 50 JJEA COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1cccc2ccccc12 221572100 GXIZBLKOFGGQGM-ZKMPZPQNSA-N 480.520 4.837 30 50 JJEA Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@H]1c1cccs1 245238433 ODKVWSKHQDRQMD-BDTNDASRSA-N 475.595 4.920 30 50 JJEA C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1131997 STTAQOAAFSSLQN-KRWDZBQOSA-N 452.605 4.860 30 50 JJEA CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)(C(=O)OCC)C(F)(F)F 2191892 KXSJPHPYRJZJFJ-YUNKPMOVSA-N 475.533 4.750 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 20129856 VHTKJIGJHIXVIV-JOCHJYFZSA-N 456.970 4.577 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 1209052 KGKKKPDPAPJUJE-HXUWFJFHSA-N 457.467 4.987 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)nc1C 8779274 FODZHTQTKJBYNG-IBGZPJMESA-N 496.491 4.855 30 50 JJEA C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3ccccc3)c2c1=O 628211 QLCOVLBQLSMKOB-UHFFFAOYSA-N 473.579 4.699 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1 2849224 MPGKYURQARRVBU-CQSZACIVSA-N 490.416 4.993 30 50 JJEA COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2C)=C(O)C(=O)N1CCCN(C)C 13427549 BEVFJBDFHNFZCG-RUZDIDTESA-N 480.605 4.568 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(OC)c(OC)c1 19771094 DWXRCRJSKZWDSK-GYCJOSAFSA-N 467.949 4.892 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccs1 20363360 WQEADQAEOHSGQV-LNHNDHHWSA-N 457.592 4.627 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5n(C)c3=O)CC(=O)O4)C2=O)cc1 217784198 XUCBNNRRMZFMHH-FINLKQIMSA-N 479.488 4.604 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 651926 OAIKPLMYFBDBTD-AOMKIAJQSA-N 452.894 4.783 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 1154304 PUDIBMMZZOGPAA-QHCPKHFHSA-N 479.964 4.992 30 50 JJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1cccs1 13124733 FKWMRMGCYFAFRT-HSZRJFAPSA-N 478.618 4.552 30 50 JJEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2cccc(N3CCCC3=O)c2)n1C 12212070 XNEXEICXGDDNGJ-OAQYLSRUSA-N 496.036 4.500 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc12 35877286 ZVYXALBLXASFEL-OAEOJWKDSA-N 493.625 4.749 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc(Cl)c2)nc1C 8997002 FAUMVQALNDTDAO-KRWDZBQOSA-N 486.933 4.966 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1C 9271697 SJHQRHRNXSYTCR-JOCHJYFZSA-N 493.357 4.940 30 50 JJEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3cccc4cccnc34)CC2)C1=O 12098604 TZBLZDGNAQNBCW-HKBQPEDESA-N 494.639 4.784 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1 20065353 TYLDWXQJXADATB-QFIPXVFZSA-N 456.970 4.577 30 50 JJEA C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C 1058583 YASYBPIZWWDIGZ-UHFFFAOYSA-N 469.998 4.646 30 50 JJEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O 8854614 BCQQJXXGBPCTBW-XDHUDOTRSA-N 467.949 4.979 30 50 JJEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1OC 13568581 RRSZKWGAXYZQKT-YLJYHZDGSA-N 465.546 4.504 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc2ccccc12 16286264 AGUQRRUDQWQFKF-SSOJOUAXSA-N 457.526 4.778 30 50 JJEA COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1CSCc1ccco1 32465125 PYZPHZMWQGGKEH-UUYOSTAYSA-N 450.969 4.687 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(F)c1 239439098 ZKHGGSHMHVVSED-LDLFBNOTSA-N 469.553 4.705 30 50 JJEA C=C(C)Cn1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCCC3 1105534 BLWDZLSMMIWXBC-UHFFFAOYSA-N 465.644 4.984 30 50 JJEA C=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 9262110 LVSZPYXUOPEQLO-UHFFFAOYSA-N 479.606 4.508 30 50 JJEA CC(=O)C1=C(C)N(Cc2ccc(F)cc2)[B-](c2ccccc2)(c2ccccc2)N=C1C(F)(F)F 826589693 IVNXMZCRFBUUNE-UHFFFAOYSA-N 465.279 4.764 30 50 JJEA O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Br)cc1 2520180 BMNXKJHUMZAFDE-YDZHTSKRSA-N 493.766 4.634 30 50 JJEA CC1=C(C(=O)OCC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 666787 ZKLCXQIXWRJBCH-IBVKSMDESA-N 459.542 4.976 30 50 JJEA C#CCOc1ccc(Br)cc1/C=C1\SC(Nc2ccc(Cl)c(C(=O)O)c2)=NC1=O 2972735 JRMLMQZLAAMMDL-MFOYZWKCSA-N 491.750 4.895 30 50 JJEA COc1ccc(N/C(S)=N\C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 4558576 MXBMUNASOBPHAY-UHFFFAOYSA-N 459.980 4.882 30 50 JJEA COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1 8856528 PXRKJYMTAKRFJV-HSZRJFAPSA-N 493.899 4.595 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 19848628 ZWGWMZAXDWTNAQ-XMMPIXPASA-N 460.530 4.985 30 50 JJEA COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 976572 YJPKJOHADQXJQM-XMMPIXPASA-N 462.546 4.627 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC 1201466 NMXFUWVLTJIUJF-FYSMJZIKSA-N 467.949 4.892 30 50 JJEA CCOC1(OCC)[C@H](C=Cc2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 1857795390 MGSIIHRFMAUAKD-JWQCQUIFSA-N 499.629 4.604 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 797786 OZNBOEWMJYOYFL-DEOSSOPVSA-N 482.492 4.915 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 2925420 KGOVVIADVLDHKI-KDYSTLNUSA-N 491.584 4.645 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 13617702 MKJAUTNVGDBYTG-NRFANRHFSA-N 477.388 4.840 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)NC1=O)Nc1ccccc1 15857443 GTAYSEBMWQOIDH-TVYAFPLLSA-N 492.988 4.869 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 19770153 XLRAYDHAZXLXND-UWJYYQICSA-N 474.395 4.775 30 50 JJEA N#Cc1cccc(NC(=O)c2cccc(NC(=O)c3cnc(-c4ccc5c(c4)OCO5)s3)c2)c1 483445857 YZRJTOVGGRDTNH-UHFFFAOYSA-N 468.494 4.915 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1C 1143277 HPHDGBFKMKIMRF-VWLOTQADSA-N 488.540 4.584 30 50 JJEA C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccs1 2335481 SDQVXYOJYJHNKT-UHFFFAOYSA-N 471.352 4.964 30 50 JJEA COC(=O)c1sc2ncn3nc(-c4cccc(COc5ccc(C#N)cc5)c4)nc3c2c1C 2798868 DZUZRGRAGFJRHN-UHFFFAOYSA-N 455.499 4.552 30 50 JJEA C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Cl 2895422 VVLYWGSZKDDWBW-WQRHYEAKSA-N 475.353 4.989 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3Cl)cc2)NC1=O)Nc1ccccc1 16115595 UDUMTTDCCSSMPU-QYJQOTDOSA-N 492.988 4.869 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(-c2ccccc2)cc1 20387602 MNEBSHCWBGSCNJ-LAMXGVLKSA-N 473.569 4.918 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 35898270 PXCPIHNNBYKNEU-BAXPTACRSA-N 466.361 4.560 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)cc1O 253413859 VWEMGESFDQWTEQ-ICFKLBPISA-N 464.857 4.817 30 50 JJEA biogenic CCCC[C@H](CC)C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 257356082 FOTWRYIVKLHVAF-JHKCTGQISA-N 488.665 4.549 30 50 JJEA COc1ccccc1/C=N/N=C1/N=C(O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1 1205823 DHSLHLDTSUVRDV-WPZNHYQYSA-N 451.335 4.793 30 50 JJEA CCOc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(OC)cc1 2543247 GDAYIVNVRYBSPX-WGOQTCKBSA-N 463.559 4.942 30 50 JJEA C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc(Br)ccc1O 2857696 MSZOTUYRISLQIJ-AWEZNQCLSA-N 473.396 4.569 30 50 JJEA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 4261306 YFESZNYTXLMXRO-NLRVBDNBSA-N 466.559 4.706 30 50 JJEA C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2cccc(Br)c2)cc1 2085870 UASNFXAQHGKZFJ-JOCHJYFZSA-N 478.346 4.925 30 50 JJEA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(CC#Cc1ccccc1)CC2 12185864 LJQYQXBZUSBNTN-IZLXSDGUSA-N 470.638 4.562 30 50 JJEA COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C=C(C)[C@@H]2C(=O)Nc2ccccc2)cc1 226546424 UELGRYBRMVCZON-KKUQBAQOSA-N 454.526 4.818 30 50 JJEA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N/C(S)=N/c1c(C)n(C)n(-c2ccccc2)c1=O 1138343 SDLXHFCCBQVRAI-UHFFFAOYSA-N 499.955 4.588 30 50 JJEA O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1)c1ccccc1Cl 2584963 MZPVTAWWCFLNPM-YDZHTSKRSA-N 493.766 4.634 30 50 JJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 6173521 XYBSALDLJQQQIE-MFOYZWKCSA-N 474.332 4.721 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 20561224 PXCPIHNNBYKNEU-OWOPXTPDSA-N 466.361 4.560 30 50 JJEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cn(Cc3ccccc3Cl)c3ccccc13)[C@H]1C=C[C@H]2C12CC2 245226722 JNSKLVUFVXHNGV-CLHDVWAGSA-N 455.945 4.874 30 50 JJEA O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253415136 ZSUALVZIRRXDNP-YGEAHLNXSA-N 480.472 4.943 30 50 JJEA biogenic CCCCC1CCC(c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)CC1 1857800538 CUAGZTMWSVPFSN-UHFFFAOYSA-N 456.612 4.521 30 50 JJEA C#CC[C@H](NC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1)c1ccccc1 1875326095 ACCIQDKOBBHMEX-QFIPXVFZSA-N 495.988 4.882 30 50 JJEA CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)S/C1=N/c1ccc(Cl)cc1 100989108 WMFYTGXTWVHDAC-YSHZOFOISA-N 481.755 4.800 30 50 JJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4Cl)n3)c2C#N)C1 1431932 JSPVLXXIMFMLNW-CYBMUJFWSA-N 454.987 4.716 30 50 JJEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3cccc4ccccc34)CC2)C1=O 12197374 GMEYJSGAXBCMAE-SSEXGKCCSA-N 483.587 4.748 30 50 JJEA O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253414128 WONSVGCMJFJESM-HUTJOEHLSA-N 494.455 4.621 30 50 JJEA biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(Cl)c2)nc1C 8739888 CUIMNGJIUVAMDU-KRWDZBQOSA-N 486.908 4.814 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 8905076 NCABWLQZKAENDR-LJQANCHMSA-N 465.487 4.623 30 50 JJEA C=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 95681746 LEAPLXCRUNAADY-RXMQYKEDSA-N 498.182 4.841 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)cc1 239402862 RFZBILBBJYWSJO-CFJRQAHESA-N 481.589 4.574 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccs2)nc1C 6459117 IZUBOZZUNWIGAI-QGZVFWFLSA-N 480.523 4.829 30 50 JJEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccc(Br)cc1 100799854 XIKAILPKJMNSCO-BMBGAENBSA-N 495.373 4.568 30 50 JJEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c1OC 218055025 ZALLULYLHSCKSX-NVIPHDJISA-N 496.471 4.867 30 50 JJEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)cc1 239402863 RFZBILBBJYWSJO-UIDQEFQQSA-N 481.589 4.574 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2ccccn2)cc1 1129330 GADZTLBVMSQHHH-MMTVBGGISA-N 480.568 4.794 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(N2CCOCC2)cc1 20500011 OZFVQDOIUIRIAA-NIYFSFCBSA-N 493.003 4.711 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC 1203955 AJMYLLGMPXRREN-VOIUYBSRSA-N 467.949 4.892 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 16294276 ZDUZBXYOAWGGAR-KCYKTTMJSA-N 453.560 4.733 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(OCc2ccccc2)cc1 16731008 MPEOYRADKNDCHY-VWLOTQADSA-N 491.515 4.638 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)cc1 217771854 DYKJGNXQVCOFSL-BRTCBXNNSA-N 458.466 4.770 30 50 JJEA biogenic O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1Cl 15724071 RYYVGKVOCKEWSG-WOOPDLCSSA-N 453.922 4.963 30 50 JJEA COc1cc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 15836387 XPXKSNHOCDXLMT-QHCPKHFHSA-N 450.510 4.783 30 50 JJEA Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)n(C[C@H]2CCCO2)c1C 252444286 QDSQHODCDGIAAM-NQIIRXRSSA-N 463.607 4.541 30 50 JJEA COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1 6148040 IZQFEOSMRNOKEQ-GOSISDBHSA-N 465.600 4.745 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 19770446 OXEITCSEXPPNOJ-HJPURHCSSA-N 467.949 4.979 30 50 JJEA CCCc1cc(N2CCN(Cc3cc(F)ccc3OC)CC2)n2c(nc3ccccc32)c1C#N 19809133 GIHVFYFYEBATHL-UHFFFAOYSA-N 457.553 4.782 30 50 JJEA C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(NC(C)=O)cc3)nc21 2751008 FGWKVPVVMQEYOK-FQEVSTJZSA-N 460.563 4.633 30 50 JJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 12614903 SOPTUWBRFUVANA-IBGZPJMESA-N 451.325 4.663 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 13571352 JYFOQXWJFXUPDE-IBGZPJMESA-N 469.291 4.537 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 15229524 GWPUKTRKGAWPLV-QHCPKHFHSA-N 482.533 4.553 30 50 JJEA N#Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 166496679 MEDXJJDKJNPOLM-WUEYEGCSSA-N 470.954 4.509 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc2c(c1)OCO2 1077675 SNASITJJMNGRAI-CMJOXMDJSA-N 451.906 4.603 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 2758099 LTQYFRSLJHMOBI-YADARESESA-N 451.950 4.891 30 50 JJEA C=CCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1cccc(NC(C)=O)c1 2752928 SQJVMRALVNFRID-UHFFFAOYSA-N 487.585 4.886 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccs2)nc1C 9339448 GSRVSSOCIHCPRH-KRWDZBQOSA-N 468.556 4.781 30 50 JJEA Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(O)c(I)c3)S2)cc1 13914691 BWVULCNQZDLDBS-RIYZIHGNSA-N 470.719 4.850 30 50 JJEA O=S(=O)(/N=C(\Nc1ccccc1I)c1ccccc1)c1cccs1 16319406 ZMDHXMMXZJHVPT-UHFFFAOYSA-N 468.341 4.600 30 50 JJEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 16393886 CCJBJDJRNYQRKF-GKVSMKOHSA-N 485.565 4.872 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C(F)(F)F)cc1 20406819 XFSTXMVKJPURGL-XFPJRNFQSA-N 491.506 4.804 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc1 217845372 AWXYTONUXGDEES-PAEMTNLTSA-N 456.450 4.524 30 50 JJEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 2055356 TWFWSZGWZDAYGU-HXUWFJFHSA-N 462.384 4.633 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 8997016 ZUIZRKXSGWQGLB-HSZRJFAPSA-N 479.964 4.992 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 19761799 HXECXALATMHGLK-VFNWGFHPSA-N 474.395 4.775 30 50 JJEA CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 36037383 KLZFHBOXQSQEFN-URZJWIJPSA-N 494.613 4.637 30 50 JJEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(OC)c(OC)c2OC)CC(=O)O3)C1=O 263584936 CGFIGEPUDVFWSB-QLTNSANVSA-N 488.492 4.778 30 50 JJEA biogenic COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(O)c(OC)c2)cc1 666859 KETDLRSBIDCUNC-RUZDIDTESA-N 477.557 4.757 30 50 JJEA CCOc1ccc(N2C(=O)C[C@H](SC(=Nc3ccc(Cl)c(Cl)c3)NC)C2=O)cc1 1211560 UVGJFGSUNMYERM-KRWDZBQOSA-N 452.363 4.664 30 50 JJEA C=CCCC(=O)N1CCC(O)(c2ccc3oc(C(=O)NCc4nc5ccccc5s4)cc3c2)CC1 15002286 IROAVJSZVVXRTE-UHFFFAOYSA-N 489.597 4.749 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19848694 XOMABELEHUXGOM-VWLOTQADSA-N 475.541 4.642 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 22022779 DLHWEMZNPWNTIU-HXUWFJFHSA-N 467.547 4.637 30 50 JJEA COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 9308830 KZUHMPKTRIJVOO-DEOSSOPVSA-N 486.480 4.947 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(CSc2nnc(N)s2)cs1 19875027 WNFKDSYKZFENER-GOSISDBHSA-N 490.676 4.641 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 33834337 HXJHCWJNVLFCEK-HGMMTPDKSA-N 473.569 4.920 30 50 JJEA NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCc1nc(-c2ccccc2Cl)no1 218612243 ZZLCRZUPBHAGTJ-UHFFFAOYSA-N 498.395 4.922 30 50 JJEA CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 678263 IZNVVNFHYOMRPF-UHFFFAOYSA-N 495.626 4.707 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 797848 UNQUGDXIWRMMHQ-JOCHJYFZSA-N 456.454 4.905 30 50 JJEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc21 1050678 XPMUXUYCCLZTNT-VWLOTQADSA-N 460.327 4.557 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 1095836 BFIFLYMSRMEUCB-AFMDSPMNSA-N 477.557 4.637 30 50 JJEA COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccccc4[N+](=O)[O-])C3=O)n2)cc1 8397668 XIWCRUJWXVVYPM-WEMUOSSPSA-N 498.524 4.946 30 50 JJEA CCOc1ccc2nc(NC(=O)[C@@H](CC)Sc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)sc2c1 10035025 BGMUXNZUGHGDBW-GOSISDBHSA-N 491.598 4.826 30 50 JJEA C=CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 13648298 UDBYTGSCNFXKDA-LGMDPLHJSA-N 451.598 4.541 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1 20135661 HPPAERXENZHIDA-QFIPXVFZSA-N 499.405 4.544 30 50 JJEA N#Cc1cc(C(=O)N2C[C@H]3[C@H]4CC[C@@H]([C@H]3C2)N(C(=O)CCc2ccc(Cl)cc2)C4)ccc1Cl 1875347738 WXBKLWNCQIZGLD-CKLTXHEASA-N 482.411 4.807 30 50 JJEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 1121235 SICYEMZHASYNKH-FQEVSTJZSA-N 496.313 4.607 30 50 JJEA CCOC1(OCC)[C@@H](C=Cc2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 1857795389 MGSIIHRFMAUAKD-DQEYMECFSA-N 499.629 4.604 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)c(C)c1 9070508 DBYHHJVVSRBEJC-OAQYLSRUSA-N 477.388 4.840 30 50 JJEA C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O 253533582 NTIQDVXBXGAVJL-XOPPZOBZSA-N 480.649 4.747 30 50 JJEA biogenic C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 2055287 PBTINZYBEMVPGI-AREMUKBSSA-N 459.542 4.971 30 50 JJEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1 2529597 RXVVUNFRPMKGKC-AFUMVMLFSA-N 493.368 4.924 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C 8926637 GDSNPDZDWSJHLR-INIZCTEOSA-N 472.519 4.612 30 50 JJEA COc1ccc(CCN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 16677586 SMWKSHJKPACEHW-QHCPKHFHSA-N 459.571 4.580 30 50 JJEA CN(C)C[C@@H]1CCC2=C(C1=O)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CC[C@H](CN(C)C)C1=O)O2 263595997 FEHKQTCFKALTRL-JIPZTSHUSA-N 477.432 4.697 30 50 JJEA in-vitro CCCOc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 5225720 AFFAUGLMXSRDBE-DFBJGRDBSA-N 483.605 4.810 30 50 JJEA biogenic CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 8858106 ZSWIBVCHJGGEKV-DEOSSOPVSA-N 474.513 4.671 30 50 JJEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 9272818 FCPBLPYKWRYHKS-GOSISDBHSA-N 478.726 4.546 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(O)c(OC)c2)cc1 19770197 QJJZKCMPAMFEBF-HRFSGMKKSA-N 491.584 4.970 30 50 JJEA C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1 3924139 JAHDAIPFBPPQHQ-GDLZYMKVSA-N 479.967 4.858 30 50 JJEA investigational COc1ccc(C(=O)/C=C\c2cn(CCC(=O)O)nc2-c2cccc(Br)c2)cc1 12377788 KXSLNZUJWMNGTJ-YFHOEESVSA-N 455.308 4.692 30 50 JJEA CCOC1(OCC)[C@H](C=Cc2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 1857795392 MGSIIHRFMAUAKD-RPBOFIJWSA-N 499.629 4.604 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 648572 JWCFNKOHBQRAEO-AREMUKBSSA-N 477.557 4.814 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 1080402 ZBYWPMOVCAPZIP-MZNJEOGPSA-N 467.949 4.979 30 50 JJEA biogenic,in-vitro CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)nc1C 8838218 MZLQUGCERZMCPR-FQEVSTJZSA-N 492.553 4.728 30 50 JJEA Cc1ccc(Nc2nc3nonc3nc2N/N=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)cc1 8935268 XZFFNXWJXBVJAM-ODCIPOBUSA-N 459.253 4.726 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 9235947 IXIAKJXIIISLGV-MRXNPFEDSA-N 486.303 4.597 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1C 9237591 UKGWMXHLRWKWIZ-JOCHJYFZSA-N 456.608 4.765 30 50 JJEA CCOc1c(OC)cccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(N(C)C)cc1)C2 16392906 DSYZAEZPRASMAA-SIBVEZHUSA-N 490.600 4.695 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1ccc(F)cc1 35961667 IRMLWEGRMXBQEL-BKCZMFJTSA-N 491.559 4.918 30 50 JJEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 2772147 FCZUMFGIYJCRLU-MHECFPHRSA-N 467.587 4.784 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 2924223 SVEPZXBGWWNPEV-IQGLISFBSA-N 497.975 4.605 30 50 JJEA biogenic,in-vitro CCOc1c(OC)cccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(N(C)C)cc1)C2 16392908 DSYZAEZPRASMAA-NIYFSFCBSA-N 490.600 4.695 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 19637675 SEEPWMFWZIKLBQ-QRQCRPRQSA-N 453.922 4.589 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)[C@H]1c1ccc(Br)cc1 19848686 GJFDKSYOZIHNKR-HJPURHCSSA-N 496.357 4.712 30 50 JJEA CCOC(=O)C1CCN(c2oc(-c3ccc(COc4ccccc4Cl)o3)nc2C#N)CC1 1775965188 XBPCZERDDWKCDF-UHFFFAOYSA-N 455.898 4.818 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 2771819 LASBGKBDWOMFHS-CLOONOSVSA-N 495.597 4.615 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)c(OC)c1 217983621 RVEXUZHEMXJKID-PAEMTNLTSA-N 488.492 4.778 30 50 JJEA biogenic C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 252677988 CAYKWSOIEDZWET-BDPSOKNUSA-N 465.638 4.784 30 50 JJEA biogenic CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1 8413917 PRDLDAIWZRBTFS-NRFANRHFSA-N 452.352 4.759 30 50 JJEA COc1ccc2[nH]cc(C3CCN(C(=O)C(=O)Nc4ccc(Oc5ncccc5C#N)cc4)CC3)c2c1 1875255620 IJAZINABXNAZLZ-UHFFFAOYSA-N 495.539 4.580 30 50 JJEA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(C#N)c1C 2871659 RJNNZGNRWDVJGF-UHFFFAOYSA-N 462.940 4.539 30 50 JJEA CC#CC(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@H](c5ccccc5)CC4)cc3c2)CC1 14972319 ZXXPQISXGDBQCZ-QHCPKHFHSA-N 484.596 4.676 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19954692 UNAHLEJNWDDJBU-YIGJPRQDSA-N 494.569 4.740 30 50 JJEA C[C@@H](COc1ccccc1)NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 102258291 AFLXVWGSKVEGTQ-KWQFWETISA-N 463.243 4.605 30 50 JJEA 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(Cc2ccccc2Cl)c2ccccc12 252428534 JYERSMPVHFFJDZ-UIBWKZKVSA-N 455.945 4.730 30 50 JJEA C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1 1079676 AQCJNUHYUFFTGF-UHFFFAOYSA-N 469.998 4.646 30 50 JJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 1146002 QCULUGXHQKHNCI-AWEZNQCLSA-N 452.344 4.998 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 2926223 WGUQXBFDKCRWSU-LJQANCHMSA-N 450.398 4.713 30 50 JJEA COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O 253413304 UKRGTTNCQLYCTO-ZIHVZMLCSA-N 452.466 4.990 30 50 JJEA biogenic C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccccc1 257356891 KYCCZIHTLYZNFV-IOHCNQPTSA-N 462.586 4.842 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC 2927550 NCIOZBGAZJHFET-QFIPXVFZSA-N 459.608 4.604 30 50 JJEA C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1 15066806 KHNBZXAXCVBSHK-UHFFFAOYSA-N 485.559 4.509 30 50 JJEA COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 19955450 SPWCTWTYWHZQPI-PEBXRYMYSA-N 498.557 4.684 30 50 JJEA N#Cc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 100506329 XHQHWRXLDAOUJO-BYNJWEBRSA-N 493.508 4.809 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Cl)c2)nc1C 9008068 NIEIZHIJRRGXFB-INIZCTEOSA-N 472.906 4.658 30 50 JJEA CC(C)(C)OC(=O)N(Cc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2o1)C(=O)OC(C)(C)C 238856012 UPKMKNBCDNKTKY-UHFFFAOYSA-N 474.363 4.799 30 50 JJEA CC(C)(C)c1ccc(C(=O)N=C2SC3=C(CCCC3)/C2=C(/O)N[C@H]2CCS(=O)(=O)C2)cc1 334158362 JAHSKHOHSMZPAM-SXBBSGMKSA-N 474.648 4.644 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)nc1C 13549245 IIBWKGOIUVKWJD-KRWDZBQOSA-N 486.933 4.966 30 50 JJEA O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(O)nc(SCc3ccccc3)nc1N2 16286533 LUVUCARVFGXJCB-LJQANCHMSA-N 460.515 4.947 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)c(OC)cc1Br 16447589 OADROWBLOMLGFM-WBVHZDCISA-N 470.363 4.779 30 50 JJEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O 9560052 DBMAUUHZIIONQK-WMLDXEAASA-N 486.362 4.566 30 50 JJEA C[C@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)N1CCOCC1 1857799932 ONVFWGKGDMHVCW-QGZVFWFLSA-N 452.942 4.578 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 8739416 JVBHWWDETOEACI-QGZVFWFLSA-N 476.341 4.945 30 50 JJEA C=CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C)o2)cc1 12412870 KTYBZPWLTOZFMC-JCMHNJIXSA-N 456.454 4.794 30 50 JJEA CCc1c(C(=O)Nc2ccc(/C(C)=N/NS(=O)(=O)c3ccc(F)cc3)cc2)csc1C 20191681 WYOPSQYNOJPTIY-AFUMVMLFSA-N 459.568 4.713 30 50 JJEA C[C@]12C=CC(=NOCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 253533259 FOAOFOHWDMBDQV-LILTZDJXSA-N 492.660 4.913 30 50 JJEA biogenic COC(=O)/C=C1\S/C(=N\c2ccc(C)cc2C)N(C(=N)Nc2nc(C)c3cc(C)ccc3n2)C1=O 1857526043 CMPFNNFHFJRCBF-XOCOUGNSSA-N 488.573 4.530 30 50 JJEA C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 1112561 NRHZEGLDBJQJCA-LJQANCHMSA-N 463.607 4.611 30 50 JJEA COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1186070 RZSLDOCKYHEUIR-RLMNYEENSA-N 456.454 4.786 30 50 JJEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)cc1Br 9559938 MYRYHSYEPLQZLX-CZUORRHYSA-N 474.326 4.610 30 50 JJEA C/C(=N\Nc1nc2ccccc2c(=O)n1-c1cccc(C)c1C)c1cccc(N2CCOC2=O)c1 1875255201 IBUNSQQPQWRPMB-VUTHCHCSSA-N 467.529 4.795 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 2768735 UDEPVTJPQHCHLK-RUZDIDTESA-N 465.521 4.944 30 50 JJEA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 2862554 MDFCZYWAVWMCIE-SNVBAGLBSA-N 478.437 4.951 30 50 JJEA C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1cccc(OCc2ccccc2)c1 8397513 SADYJGXCZMKLBV-VFCFBJKWSA-N 471.609 4.877 30 50 JJEA CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 169617253 IMNFLFPNACHJLM-VJBWXMMDSA-N 487.350 4.756 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br 1202201 QLSWEQYHXPYDSJ-ZHRRBRCNSA-N 452.348 4.984 30 50 JJEA COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 2775443 HGGZDLPBGXJZTB-SANMLTNESA-N 491.584 4.930 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 1130222 GKBSVRBDWJBDMC-LRTDBIEQSA-N 457.910 4.572 30 50 JJEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 2487028 VBVQNAJIEISOOG-DEOSSOPVSA-N 478.570 4.654 30 50 JJEA C=CCOc1ccc(/C=C2/CN(CC#N)C/C(=C\c3ccc(OCC=C)c(OC)c3)C2=O)cc1OC 222053688 QMWDVGSGUZVLET-REPVBDINSA-N 486.568 4.709 30 50 JJEA COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2cccs2)cc1 17751325 OQGUIDHTXCAROZ-KHUIZHDGSA-N 451.573 4.917 30 50 JJEA C=CCn1cc(-c2nc(-c3ccccc3OCCOC)nn2[C@H]2CCCN(Cc3ccccc3)C2)cn1 1875348387 PABDGFQMHZESFQ-VWLOTQADSA-N 498.631 4.857 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Br 1202207 QLSWEQYHXPYDSJ-AOMKIAJQSA-N 452.348 4.984 30 50 JJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 9110591 SZKICOBVIYBSFZ-XMMPIXPASA-N 487.508 4.663 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC 19770464 AIYPMBVMQIOSCZ-CCLHPLFOSA-N 491.584 4.645 30 50 JJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772491641 PGVFNGOKIOIAPY-DUTMQVTASA-N 484.637 4.603 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc2c(c1)OCO2 1077678 SNASITJJMNGRAI-WNSKOXEYSA-N 451.906 4.603 30 50 JJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 8915039 XJWUYWMVMTZLGG-MRXNPFEDSA-N 459.296 4.828 30 50 JJEA COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4cccc(O)c4)C3=O)n2)cc1 12275885 HOJUTVWPTVGPRR-WEMUOSSPSA-N 469.526 4.743 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl 20406824 JXGOACCDDLZCBJ-BPGAAWKESA-N 475.944 4.578 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)cc1 217693116 AWVHHTYYWOKNCS-BGMKMGARSA-N 496.471 4.867 30 50 JJEA biogenic C=CCn1c[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2cccc([N+](=O)[O-])c2)c2ccccc21 334157741 SDOUYILJVRFPOZ-UHFFFAOYSA-O 487.521 4.587 30 50 JJEA CCc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 1108353 RPDUHHKYEGGYGE-DEOSSOPVSA-N 455.514 4.860 30 50 JJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1 1177497 HOOCBXCNVIXCBM-NRFANRHFSA-N 463.331 4.931 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2923088 IBMKAPQNSFYRKU-CLOONOSVSA-N 476.529 4.918 30 50 JJEA Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1 4259517 ULKAJHLUDWZNMM-RMQWKZBYSA-N 499.386 4.689 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)nc1C 8856759 LKTMJZAFDFRSLH-GOSISDBHSA-N 482.945 4.983 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br 19770195 GZTVDVLIZVPREA-IBGZPJMESA-N 450.398 4.713 30 50 JJEA C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccccc1 257356892 KYCCZIHTLYZNFV-RUXFNYOJSA-N 462.586 4.842 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1)c1cccs1 9046254 GTKFTXFOBRJRER-SFHVURJKSA-N 455.333 4.684 30 50 JJEA C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 16399498 PYKXEPKZEKUPBZ-UHFFFAOYSA-N 467.551 4.607 30 50 JJEA COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 709309 PGLZZAOWIHLHHP-VWLOTQADSA-N 461.558 4.791 30 50 JJEA C#CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OCC 2799797 SRENPUNLLNQRJL-SANMLTNESA-N 468.578 4.910 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccs2)cc1 9041861 YTWWDEJLPDNVOA-GOSISDBHSA-N 498.582 4.871 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 16945055 USVIDTJTCVWHFQ-RUZDIDTESA-N 473.525 4.504 30 50 JJEA CC(=O)[C@@H]1[C@H](c2ccccc2)c2c(C)nc(SCC(=O)Nc3ccc(C)cc3)c(C#N)c2C[C@]1(C)O 1857795509 RFCZBFYXVXCCCM-QQJNOOCOSA-N 499.636 4.945 30 50 JJEA C#CCCC1(CCC(=O)Nc2ccc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)[nH]c3c2)N=N1 2325894784 PSGVSDGRTLSIPD-UHFFFAOYSA-N 464.570 4.972 30 50 JJEA C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2scc(-c3ccc(C)o3)c2c1=O 1108668 GTZOAWUXTPMUIX-UHFFFAOYSA-N 480.567 4.959 30 50 JJEA COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 2190488 OUJKTIZUZXADEU-VWLOTQADSA-N 477.557 4.627 30 50 JJEA C=CCc1ccccc1OCCOc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1 9310192 RHMGEUFYQXDZJH-BWAHOGKJSA-N 454.551 4.643 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(O)c(OC)c2)cc1 19762129 QANKMRIGTNHLCT-SIBVEZHUSA-N 477.557 4.723 30 50 JJEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1213288 CXTIYVYYLAAPQE-JOCHJYFZSA-N 452.894 4.960 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 9370566 DGUOUTNUFPBICU-HXUWFJFHSA-N 490.325 4.812 30 50 JJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1C 19885384 CEVWDYIVLHKQFV-XMMPIXPASA-N 450.579 4.622 30 50 JJEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cccs1 19955399 YTFQSSCJKLUBAS-XWXLMPLOSA-N 479.598 4.841 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)O4)C2=O)cc1 263585762 METOJSSWHIKPBD-WVGJEZMVSA-N 488.492 4.778 30 50 JJEA biogenic C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 2851005 JLRBTABJPGLNBQ-INIZCTEOSA-N 492.630 4.604 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)s2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 4622162 ZDUZBXYOAWGGAR-XVTZWQNCSA-N 453.560 4.733 30 50 JJEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(OC)c2)nc1C 8779370 ISDWRDWIGJJFMD-FQEVSTJZSA-N 490.537 4.586 30 50 JJEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3cccc4ccccc34)CC2)C1=O 12197363 GMEYJSGAXBCMAE-PMERELPUSA-N 483.587 4.748 30 50 JJEA COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 13319882 BZQUXIXZZIRJJR-XMMPIXPASA-N 461.562 4.650 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F 19787570 JYJPAHOLUZIKKW-HXUWFJFHSA-N 490.325 4.812 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 20324306 CVNYNFCLNKLLTF-MIAKESKMSA-N 467.562 4.971 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1 20561843 FPLYPBVVPVQIBY-RDBACFOTSA-N 466.361 4.558 30 50 JJEA CS(=O)(=O)c1nc(C(=O)Nc2ccc(Sc3ccc(Cl)cc3C#N)cc2)c2ccccn12 2325770856 SODMMSVUOVKWJU-UHFFFAOYSA-N 482.974 4.666 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 2788654 ADJDBMQNJGHCIE-UZUQRXQVSA-N 455.551 4.829 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1C 9068033 ZDZJWYHADFNNBB-DEOSSOPVSA-N 498.645 4.536 30 50 JJEA O=C(C[C@H]1S/C(=N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)NC1=O)Nc1ccccc1 16115127 MGPOPKZUVMVHJI-TVYAFPLLSA-N 492.988 4.869 30 50 JJEA O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253414129 WONSVGCMJFJESM-SSVUZXLWSA-N 494.455 4.621 30 50 JJEA biogenic COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 8857471 YOXJYABLTQKGAL-HXUWFJFHSA-N 467.909 4.511 30 50 JJEA CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCCN(C)C 12619289 KHOWTJKYGWCMGF-SANMLTNESA-N 494.632 4.959 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(OC)c(OC)c1 19771091 DWXRCRJSKZWDSK-UPCLLVRISA-N 467.949 4.892 30 50 JJEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 20100454 HJFLDJACWFZCEB-QHCPKHFHSA-N 470.997 4.823 30 50 JJEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)c2C#N)C1 248197721 RKQHLRZDMQAXBG-WHEFHEQHSA-N 470.639 4.600 30 50 JJEA O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1cccc(Br)c1 4210699 HERAOYOCMFJCIC-OEAKJJBVSA-N 460.397 4.799 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F 2383309 MLQBBUBDWCVROD-OAQYLSRUSA-N 454.514 4.597 30 50 JJEA C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)NC4CCCCC4)c3)c2C#N)C1 2503837 BKEHKGDLDDQODJ-OAHLLOKOSA-N 457.621 4.608 30 50 JJEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731456 CKWRYAYGFOXOCP-DEOSSOPVSA-N 468.569 4.843 30 50 JJEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1 230057022 CLMCMPHMONETGC-HQQJGFCBSA-N 483.955 4.595 30 50 JJEA Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1 2998765 OUCVEUANCVBJLO-UHFFFAOYSA-N 464.539 4.891 30 50 JJEA COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1cccc(C)c1 1098746 KXLUELGANHAXHL-UHFFFAOYSA-N 486.568 4.722 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC 1203966 AJMYLLGMPXRREN-FYSMJZIKSA-N 467.949 4.892 30 50 JJEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 2501865 YIIICWILLGSJLD-LJQANCHMSA-N 467.934 4.848 30 50 JJEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc(Cl)cc1 12378817 AHIWHNSKDBCSOY-IDDUFPAYSA-N 469.781 4.987 30 50 JJEA O=C(C[C@@H]1S/C(=N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)NC1=O)Nc1ccccc1 16115547 DPCDMPOIRJKEBU-QYJQOTDOSA-N 492.988 4.869 30 50 JJEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 105232201 XIKAILPKJMNSCO-WRRWFRCUSA-N 495.373 4.568 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O 257360832 KHHCHMMZQMHIEE-YMAFYNATSA-N 494.632 4.625 30 50 JJEA C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)NC4CCCCC4)c3)c2C#N)C1 2503836 BKEHKGDLDDQODJ-HNNXBMFYSA-N 457.621 4.608 30 50 JJEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2cccs2)cc1OC 8430354 NPSVEBMPSUJKIU-UPCLLVRISA-N 453.560 4.690 30 50 JJEA CCOc1c(OC)cccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(N(C)C)cc1)C2 16392903 DSYZAEZPRASMAA-AFMDSPMNSA-N 490.600 4.695 30 50 JJEA COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1 1069599 JNRXLZPSPKIVDT-SIBVEZHUSA-N 456.498 4.987 30 50 JJEA O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1 6473934 OMHYGUHQMYVFJD-PIIWDFAUSA-N 467.525 4.847 30 50 JJEA C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 9260877 TVPYWVGTVOREMC-UHFFFAOYSA-N 458.971 4.744 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 9436657 FHOJNIVJPPMMFY-RUZDIDTESA-N 486.524 4.529 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Br)c1 12385038 QXIRLBSFTVBOHY-VTOVKPRRSA-N 471.351 4.689 30 50 JJEA O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C1\C(=O)Nc2ccc(Br)cc21 17781191 FFPIANHNZAKDBR-YPKPFQOOSA-N 468.254 4.682 30 50 JJEA CCNc1nc(CSc2nc(C(F)F)cc(-c3cnn(C)c3C)c2C#N)c(C(=O)OCC)s1 20607467 LLPULEKOLBGSSM-UHFFFAOYSA-N 492.577 4.957 30 50 JJEA COc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 229926632 ULAUXFIDTWGAGN-RQBNJVACSA-N 479.598 4.841 30 50 JJEA CCCCC1CCC(c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccc(F)c(C)c4)CC3)o2)CC1 1857800599 IYWXNGKMSSLRAG-UHFFFAOYSA-N 488.629 4.969 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2F)nc1C 631237 CJNAPVLVRQQIDR-IBGZPJMESA-N 480.517 4.859 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 2185587 HZKQVAHJSCUXRU-QHCPKHFHSA-N 487.618 4.521 30 50 JJEA N#Cc1c(N)nc2c(c1-c1ccc(OCc3ccccc3Cl)cc1)c(=O)nc1sccn12 12375556 SCPVJCDGRYPFKD-UHFFFAOYSA-N 459.918 4.657 30 50 JJEA CCOc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1O 16731434 OTKOEJVBHPGOPO-QFIPXVFZSA-N 451.450 4.610 30 50 JJEA COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 25781724 HKEHNANQGWOKSX-XMMPIXPASA-N 461.562 4.650 30 50 JJEA CCOC(=O)c1ccc(Nc2nc(C)c3c(n2)N(c2ccc(C(=O)OCC)cc2)[C@@H](S)N3)cc1 334162549 AEFCVFSBWKCFES-DEOSSOPVSA-N 479.562 4.659 30 50 JJEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3cc4ccccc4[nH]3)CC2)C1=O 14983138 UFZIGESBCAFMKQ-PMERELPUSA-N 482.628 4.717 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OCc2ccccc2)cc1 16212766 QMVNTFASDNSMFH-SANMLTNESA-N 487.552 4.807 30 50 JJEA COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cc(F)c(F)c(F)c1)C3=O 253412325 QPZOMJTZOGADOS-BBSXFRJVSA-N 453.372 4.916 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 1081994 XRKOLPJDJALRTG-KBMIEXCESA-N 476.529 4.917 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccnc2)cc1 19762163 GSLWEEQQKSGXEE-FNZWTVRRSA-N 458.558 4.938 30 50 JJEA CCC/C(NNc1nc2ccccc2c2ccccc12)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 102909590 VICMSARSCZIEEX-VLDYRDDYSA-N 459.546 4.716 30 50 JJEA CCc1cccc2c(C(=O)[C@@H](C#N)C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c[nH]c12 2325729137 XOGMRGNAABIIFS-QFIPXVFZSA-N 477.520 4.851 30 50 JJEA Cc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1cccc(Cl)c1 6429470 GQBADDWLBVIDSC-ODDBZWQPSA-N 479.993 4.698 30 50 JJEA CCCC[C@H](CC)C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 257356083 FOTWRYIVKLHVAF-YAVSBGEDSA-N 488.665 4.549 30 50 JJEA C=CCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccc(C)cc2)c1=NC(=O)c1cccs1 334158558 VAASKSMLSUEDPK-UHFFFAOYSA-N 488.594 4.599 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(O)c(OC)c2)cc1 19770198 QJJZKCMPAMFEBF-CCLHPLFOSA-N 491.584 4.970 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)cc1C 24081427 MAFRBQBHFZDTNF-XMMPIXPASA-N 466.553 4.619 30 50 JJEA C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 8680996 KQXSKWYDHVZNNE-QHCPKHFHSA-N 496.633 4.780 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 844542 LZPDBOMBWHFKGX-KOSHJBKYSA-N 462.502 4.528 30 50 JJEA C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)NCc1ccccc1 2859642 AATMVAHZEWDQGM-UHFFFAOYSA-N 458.587 4.913 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccc(OC)c1 2868479 RTMLDSIPQAUSAB-IBVKSMDESA-N 460.574 4.686 30 50 JJEA Fc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)cc1 15636216 ONMSBEORQAKGAW-TURZUDJPSA-N 469.524 4.763 30 50 JJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491642 PGVFNGOKIOIAPY-IDDIXYMPSA-N 484.637 4.603 30 50 JJEA COC(=O)c1cc(COC(=O)c2c(NC(=O)C3CCCCC3)sc3c2CCC3)ccc1C#N 2325862282 OTUKBEZMPIOCHZ-UHFFFAOYSA-N 466.559 4.771 30 50 JJEA Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 4260835 YGBDCOHTTSNVTP-ZVHZXABRSA-N 487.375 4.598 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 19848629 ZWGWMZAXDWTNAQ-DEOSSOPVSA-N 460.530 4.985 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CSc2nnc(N)s2)cs1 19875029 WNFKDSYKZFENER-SFHVURJKSA-N 490.676 4.641 30 50 JJEA CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Br)c2)s1 1131016 VWUJBSZCXUQZHB-HNNXBMFYSA-N 474.336 4.800 30 50 JJEA C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 2958138 HRBNJZMKKCRNIX-LJQANCHMSA-N 454.309 4.747 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1 8744199 DXIFDBHDSGFZPZ-XMMPIXPASA-N 498.645 4.536 30 50 JJEA C=C(Cl)CSc1nnc(CCNC(=O)CCc2ccccc2OC)n1-c1ccc(F)cc1 12455106 NJMLSAMDZRWKGU-UHFFFAOYSA-N 474.989 4.551 30 50 JJEA CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 253533663 PGVFNGOKIOIAPY-QXGJNVIJSA-N 484.637 4.603 30 50 JJEA biogenic CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OCc1ccccc1 1135813 IAAGVMJRJPZTJF-OAQYLSRUSA-N 459.340 4.644 30 50 JJEA C=CCOc1c(I)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OC 2818703 ZOWSQKNLVASHQT-DHDCSXOGSA-N 489.400 4.722 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1C 4762645 WXDJXEXZWGNSJB-OUPRXKBMSA-N 465.590 4.874 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4766248 ZQJRTIOYQNBYIX-CFJRQAHESA-N 481.589 4.574 30 50 JJEA COC(=O)Cn1cc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)N(C)C2=O)c2ccccc21 16264731 XZBSDXSVMGVNOW-YDBRLVANSA-N 491.569 4.613 30 50 JJEA COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19901262 YRGDJMNKAWUAOU-OAQYLSRUSA-N 458.986 4.671 30 50 JJEA CCOc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 101917017 HZQCARLJIULPRI-OHOZJJFFSA-N 481.589 4.574 30 50 JJEA C[C@H](COc1ccccc1)NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 102258308 AFLXVWGSKVEGTQ-LDYMZIIASA-N 463.243 4.605 30 50 JJEA Cc1ccc(N2C(=O)[C@@](NC(=O)CC(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C 2869335 IHJNZVJPWGXDRI-HSZRJFAPSA-N 450.501 4.757 30 50 JJEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3cccc4cccnc34)CC2)C1=O 12098605 TZBLZDGNAQNBCW-WJOKGBTCSA-N 494.639 4.784 30 50 JJEA C=CCn1c(NC(=O)c2cccc(Br)c2)c(C(=O)OCC)c2nc3ccccc3nc21 1180217 FBSZHTOGXNDDHN-UHFFFAOYSA-N 479.334 4.962 30 50 JJEA O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccc(Br)cc1 4282454 QSFCDXCVRVOQOB-OEAKJJBVSA-N 460.397 4.799 30 50 JJEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 97966997 LDCVCJUYQHQLMI-RUZDIDTESA-N 487.556 4.515 30 50 JJEA CC1=CC(=O)/C(=C(/C)N/N=C2/CC[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)C(=O)O1 253503967 DMNRTWGZPCGAPI-WNFBXASISA-N 452.595 4.559 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1 2757509 VHILJMRCFFHQIX-KBMIEXCESA-N 481.976 4.900 30 50 JJEA COc1cc(/C=C2\SC(=S)N(/N=C/c3cc(Cl)c(O)c(OC)c3)C2=O)cc(Cl)c1O 15016572 BYZNKWDYAHIONZ-CRDRIZJUSA-N 485.370 4.657 30 50 JJEA C=CCc1ccc(OCCOc2cccc(/C=C3/C(=N)N4N=C(C)SC4=NC3=O)c2)c(OC)c1 16116022 IBDGVWNYAYLAJL-QNPCYTEQSA-N 476.558 4.521 30 50 JJEA C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O 253533828 NTIQDVXBXGAVJL-QTURWPGQSA-N 480.649 4.747 30 50 JJEA COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OC(C)C 2757209 NCRCTPSTIOKAKA-HXUWFJFHSA-N 475.408 4.764 30 50 JJEA C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1OC 15010748 BDWUPGVAHWUDAG-RGEXLXHISA-N 488.428 4.914 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 1129878 DFKOZCCNCLRCPQ-SBUREZEXSA-N 450.466 4.659 30 50 JJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1 2905143 PGMLMZRSYVQHRX-IBGZPJMESA-N 465.331 4.602 30 50 JJEA C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1C 9261791 LFRXUXAKELQSDS-UHFFFAOYSA-N 469.998 4.646 30 50 JJEA C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 16447914 XKGJOKTYHHJCGV-UHFFFAOYSA-N 486.594 4.554 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 716993 HWWIQHBGJZJJPS-OYLFLEFRSA-N 469.578 4.956 30 50 JJEA C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1 1115465 SVDMDFWGLAQAFK-GOSISDBHSA-N 463.607 4.557 30 50 JJEA COC(=O)COc1ccc(Cl)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 13915407 DDTRGXMBYVIAAF-DEOSSOPVSA-N 492.984 4.705 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 716994 HWWIQHBGJZJJPS-IZHWHUGBSA-N 469.578 4.956 30 50 JJEA CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 2751084 COFWOWQNTFKPFW-QGZVFWFLSA-N 462.604 4.838 30 50 JJEA COc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(Br)c(OC)c1OC 947373 GINCGRMOTSXIQE-SNVBAGLBSA-N 465.369 4.785 30 50 JJEA Cc1ccc(NC(=O)CN2C(=O)/C(=N\N=C\c3cccc(Br)c3)c3ccccc32)cc1 1501768 LUXNUOASDVRESK-WNOXCTKPSA-N 475.346 4.566 30 50 JJEA CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 4067915 NHMRCGDJGXOZOQ-WXVAWEFUSA-N 475.585 4.809 30 50 JJEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5cccc(C)c5[nH]c3=O)CC(=O)O4)C2=O)cc1 218013272 VCDZUPMAMINQTM-NVAXRVGSSA-N 479.488 4.902 30 50 JJEA C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2Cl)S/C1=N\c1ccc(C(C)=O)cc1 1123618 ZYYCQJAUQUPJIT-VWOFGYOZSA-N 455.967 4.997 30 50 JJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 9066089 GCWKWHBRIWDLQX-XMMPIXPASA-N 495.576 4.612 30 50 JJEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)cc1Br 9559969 IQWHAOZDRQWJSY-YPMHNXCESA-N 462.365 4.532 30 50 JJEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 16393881 CCJBJDJRNYQRKF-NSYGIPOTSA-N 485.565 4.872 30 50 JJEA C#CCOc1c(I)cc(CNc2ccc(OCC)cc2)cc1OCC 409120095 XYUNWJBTSJOSJT-UHFFFAOYSA-N 451.304 4.713 30 50 JJEA CC(C)(C)[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2=C(O)N[C@H]1CCS(=O)(=O)C1 2082943392 XNFXVFMAWKASQX-KGLIPLIRSA-N 480.677 4.680 30 50 JJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 883235 FMFSFBLPWRDCBV-XMMPIXPASA-N 465.933 4.823 30 50 JJEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(CC)s1 1084995 WBYKTIZFKAAZGF-INIZCTEOSA-N 454.386 4.563 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 2758100 LTQYFRSLJHMOBI-CYFREDJKSA-N 451.950 4.891 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 252678906 HMGVYGVXOSDALV-IKOWIAIISA-N 494.632 4.697 30 50 JJEA biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 1177498 HOOCBXCNVIXCBM-OAQYLSRUSA-N 463.331 4.931 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2771955 IVRCJMDRLOKCGD-UZUQRXQVSA-N 482.558 4.598 30 50 JJEA C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1ccc(Br)cc1 2867060 LHWRHMQSDWETNH-UHFFFAOYSA-N 485.407 4.691 30 50 JJEA C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)CCCC4)c1ccc(Br)cc1 8440166 VGDYIBDYDIKKTR-BRJLIKDPSA-N 456.369 4.921 30 50 JJEA C=CCOc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1cccc(C)c1 16349593 ZZBUJZVNMAYEJG-FQEVSTJZSA-N 456.340 4.589 30 50 JJEA COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 1057451 SGTCURCKMFXAGO-PFBJBMPXSA-N 461.521 4.988 30 50 JJEA N#Cc1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)sc2c1CCCC2 1073200 YIYVHRMGENFPEO-UHFFFAOYSA-N 452.527 4.917 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 8413959 JHXAZAQEGNAREI-JOCHJYFZSA-N 482.378 4.849 30 50 JJEA CCCCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 53308185 PDIYMZXFPXGVON-UHFFFAOYSA-N 452.983 4.869 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(Cl)c1 239173963 OZYPKJLMFYRROA-PRPYNDMISA-N 471.981 4.829 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1)c1ccc(F)cc1 4125961 RNSFJGIICSOUPX-HXUWFJFHSA-N 467.294 4.762 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)nc1C 9043014 IZUFHZXPLBHQPI-LJQANCHMSA-N 480.517 4.859 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9235390 WJVULUHYLQJFPA-QFIPXVFZSA-N 459.458 4.562 30 50 JJEA Cc1ccccc1COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 22258003 SSSDDLSOMCRQOO-JEWPKMHUSA-N 472.570 4.524 30 50 JJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccs1 13124732 FKWMRMGCYFAFRT-QHCPKHFHSA-N 478.618 4.552 30 50 JJEA C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccccc1F 1064527 PEKVYHWDHPMOGA-UHFFFAOYSA-N 454.527 4.566 30 50 JJEA CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F 2382653 SBXCBFMEYNVREC-VWLOTQADSA-N 488.481 4.585 30 50 JJEA C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4)c3)c2C#N)C1 6292417 YPQKSZMZVLCNNP-HNNXBMFYSA-N 451.573 4.798 30 50 JJEA COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC 19805280 UOJHHNJBYGQZCI-HSZRJFAPSA-N 484.549 4.702 30 50 JJEA CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 1022727 RHWWOPLDWQTWCM-HXUWFJFHSA-N 467.909 4.593 30 50 JJEA CN(C)C[C@@H]1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CC[C@@H](CN(C)C)C1=O)O2 1588176 FEHKQTCFKALTRL-HOTGVXAUSA-N 477.432 4.697 30 50 JJEA in-vitro CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(CC)C2=O)cc(Br)c1O 100309152 OEGKUXZKYHLGHQ-BIQZSBNKSA-N 491.363 4.876 30 50 JJEA Cc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1062670 ORYGSWRXOFXSNL-UHFFFAOYSA-N 453.951 4.549 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OC)c3)CC(=O)O4)C2=O)cc1 263585378 HYQOMINVJCDEQP-YOYPMJMESA-N 456.450 4.539 30 50 JJEA biogenic O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc([N+](=O)[O-])cc1 8442953 KYRKNZDOBGATBO-MCMRFMRISA-N 474.542 4.798 30 50 JJEA Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 13596098 DJNVOLHBJXCJKT-VWLOTQADSA-N 464.606 4.868 30 50 JJEA COc1ccc(N/C(=N\c2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)NC(=O)c2ccccc2)cc1 18211651 YVQWNADGSRXNKC-UHFFFAOYSA-N 499.596 4.909 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(C[C@H](c3ccco3)CC2=O)N1 36007463 ZDUZBXYOAWGGAR-UAVUOLJFSA-N 453.560 4.733 30 50 JJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nc(C)c(C)s4)[C@H]3c3ccco3)oc12 1052668 WBZXYKBWZYFIBA-SFHVURJKSA-N 450.472 4.891 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 2757980 XBUZLYMJOYKIMK-RXFWQSSRSA-N 495.019 4.957 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)nc1C 8838217 MZLQUGCERZMCPR-HXUWFJFHSA-N 492.553 4.728 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O 9246577 WMPHJDNKUVNDMC-QMHKHESXSA-N 467.949 4.979 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 19770445 OXEITCSEXPPNOJ-QMHKHESXSA-N 467.949 4.979 30 50 JJEA COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O 19955440 SPWCTWTYWHZQPI-FPTDNZKUSA-N 498.557 4.684 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc2ccccc12 20190864 ZVYXALBLXASFEL-IGUJJWBZSA-N 493.625 4.749 30 50 JJEA C=CCOc1ccc(/C=C2\SC(=S)N(CN3CCN(c4ccccc4C)CC3)C2=O)cc1 22228552 IMVBJPNKUOVBHV-QJOMJCCJSA-N 465.644 4.541 30 50 JJEA CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253500040 VBLIDSOPUZSKNA-JEJSORRCSA-N 455.639 4.680 30 50 JJEA biogenic C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C 8779272 FWOQNYNKOMGVCI-KRWDZBQOSA-N 484.530 4.778 30 50 JJEA CC(C)OC(=O)C1=C(C(=O)c2ccc(Cl)cc2)N2N=Cc3ccccc3[C@@H]2[C@@H]1C(=O)OC(C)C 43191223 ZLGODZPLEBLHQJ-IFMALSPDSA-N 480.948 4.701 30 50 JJEA C[C@]12C=CC(=NOCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 253533256 FOAOFOHWDMBDQV-ADFFRSKQSA-N 492.660 4.913 30 50 JJEA biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 13570857 SHLAQOGJFRLKKI-IBGZPJMESA-N 450.318 4.535 30 50 JJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 15229526 GWPUKTRKGAWPLV-HSZRJFAPSA-N 482.533 4.553 30 50 JJEA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 135682797 ZPEIYUMLGKDPBB-ISJGIBHGSA-N 499.592 4.867 30 50 JJEA C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)cc1C 2262321 DCDINLHUEBPIIO-JJIBRWJFSA-N 486.597 4.715 30 50 JJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 2757568 IQXGRZIWYKOFET-XMMPIXPASA-N 476.529 4.821 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 16731787 NKDFGQPUGDBHBU-HSZRJFAPSA-N 480.517 4.553 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccs1 714575 MJARYVLMTPXCSW-IBGZPJMESA-N 473.392 4.855 30 50 JJEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 6458949 REAFSZCYINIWCC-QFIPXVFZSA-N 487.936 4.581 30 50 JJEA CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)c(C)c2)=C(O)C(=O)N1CCCN(C)C 13550087 LCCAUFHIQPOYDP-VWLOTQADSA-N 480.605 4.711 30 50 JJEA COc1ccc(Nc2nc(N/N=C/c3cc(Br)ccc3OC)nc(C)c2[N+](=O)[O-])cc1 16675535 UYRWHPXWUGKJNV-SSDVNMTOSA-N 487.314 4.663 30 50 JJEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3ccc4ccccc4c3)C(=O)[C@@]12C 253413881 VXIXURKDQJMDFQ-TYZGFQJPSA-N 497.547 4.554 30 50 JJEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F 2069350 ZBFWFPPBVOZHQU-FQEVSTJZSA-N 451.485 4.889 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1C 2859314 JDPGZKRTRQWDBM-SFHVURJKSA-N 463.607 4.557 30 50 JJEA CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9210540 VVUAJTASHDUOAR-QFIPXVFZSA-N 484.559 4.710 30 50 JJEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc(=O)c1[C@H]2c1cccnc1 12384455 UTLJLQSPGIIHGQ-IBGZPJMESA-N 489.557 4.566 30 50 JJEA CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCCN(C)C 12619292 KHOWTJKYGWCMGF-AREMUKBSSA-N 494.632 4.959 30 50 JJEA CCCCCCCCOc1ccc([C@H](c2n(C)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc1 263588314 RRTMIHQNQXWGLO-QFIPXVFZSA-N 486.609 4.599 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1 1002876 PLAWROOGYFPMPC-QFIPXVFZSA-N 472.335 4.762 30 50 JJEA Cc1nc(SCC(=O)Nc2ccccc2I)c(C#N)c(C)c1Cl 1429277 QCMAKVUKFPTPOG-UHFFFAOYSA-N 457.724 4.559 30 50 JJEA C=CCn1c(CSCc2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1 12379153 SDJVHMHGFIXAEW-UHFFFAOYSA-N 453.568 4.565 30 50 JJEA CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)OCC(F)(F)C(F)F 100899759 VEXVMCSSXXDPBM-UHFFFAOYSA-N 456.564 4.569 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O 252679531 NTIQDVXBXGAVJL-IONKWUQTSA-N 480.649 4.747 30 50 JJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 217675789 JOQIYYGSSZJDJD-OLRBPVQESA-N 466.445 4.859 30 50 JJEA biogenic O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253623742 JKHRTOXQUGTEGT-SSVUZXLWSA-N 493.471 4.769 30 50 JJEA biogenic COC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F 2191795 DQJLUSKHHOWHMY-QKVFXAPYSA-N 483.512 4.637 30 50 JJEA C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1-2 3003080 NCKBVGUUVOJLQD-SFHVURJKSA-N 471.336 4.811 30 50 JJEA C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)cc1OC 9144652 VUZJGCZVFJNMDL-HJLDNAKXSA-N 490.585 4.911 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O 257360831 KHHCHMMZQMHIEE-QIXPSLBXSA-N 494.632 4.625 30 50 JJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 2069343 YZQDTLNDMAXRBG-HXUWFJFHSA-N 478.383 4.865 30 50 JJEA biogenic,in-vitro C=CCN(CC=C)C(=O)c1ccc(NC(=O)c2ccccc2OCc2cn3ccccc3n2)cc1 919868363 OCKCYEIWQQAJLN-UHFFFAOYSA-N 466.541 4.980 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 2759194 JGSNIVRYUXLDDQ-RUZDIDTESA-N 465.521 4.944 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(C)c(Br)c1 14943498 YKYBTHNMZGHTSP-YIILKADPSA-N 455.352 4.988 30 50 JJEA COc1cc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc(Br)c1O 9331272 KXRHCTZENNZCTE-UFWORHAWSA-N 484.173 4.729 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(F)cc1 239347385 MUWPSNOHIWEFDT-LDLFBNOTSA-N 469.553 4.705 30 50 JJEA CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1 20351775 XTKHMEZHGQMLSL-CTUHWIOQSA-N 488.584 4.576 30 50 JJEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccccc2OC)CC(=O)O3)C1=O 218099459 MGWBDWPZDVAEOQ-SSVUZXLWSA-N 488.492 4.778 30 50 JJEA biogenic COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1cccc2ccccc12 221572159 GXIZBLKOFGGQGM-PZUNEJSGSA-N 480.520 4.837 30 50 JJEA C=CCc1ccc(OCCOc2ccccc2/C=c2\sc3nc4ccccc4n3c2=O)c(OC)c1 15856465 WMCAFALPWKKOMR-ITYLOYPMSA-N 484.577 4.652 30 50 JJEA COc1ccc(CN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 18156931 LLOZQNLJJFFGHV-JOCHJYFZSA-N 463.534 4.677 30 50 JJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20264819 KPTIKRUVQLUGLI-XMMPIXPASA-N 484.568 4.543 30 50 JJEA O=C1CCCC2=C1[C@H](c1ccncc1)c1c([nH]c(SCc3ccccc3Cl)nc1=O)N2 5074951 BAQXYGWCKVYPPY-SFHVURJKSA-N 450.951 4.675 30 50 JJEA COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 8415229 ZXSNZLLKDHDKAQ-HSZRJFAPSA-N 468.500 4.922 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl 16383105 JXGOACCDDLZCBJ-RZVZBCHOSA-N 475.944 4.578 30 50 JJEA N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1ccc(Cl)cc1 20131975 KCLDOQPXYYEISI-UHFFFAOYSA-N 472.913 4.809 30 50 JJEA COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3nc(C)cc(C)c3C#N)c2C)c1 944662 WUJNZSOZNDIACR-UHFFFAOYSA-N 491.569 4.526 30 50 JJEA C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 2848362 ZCMAVJFXZSISLG-UHFFFAOYSA-N 452.580 4.789 30 50 JJEA CCOc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(Cl)c1O 16225498 BCGFOVWIUKODGR-MTCHKFKRSA-N 472.928 4.670 30 50 JJEA Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccccc1 245238055 DWFDEZFISNNQOH-SMIHKQSGSA-N 469.566 4.858 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 257360833 KHHCHMMZQMHIEE-ZCURBTEOSA-N 494.632 4.625 30 50 JJEA COc1ccc(CCN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 95528642 MQJPAKZGCGOHMP-HSZRJFAPSA-N 477.561 4.719 30 50 JJEA COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O 253406724 JDZNIBBPIKFGIO-BRLDDBHUSA-N 489.480 4.524 30 50 JJEA biogenic C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@@H](OCSC)C[C@]21C 254396059 HJAGJZNFVJYWMX-NPSPJNBXSA-N 456.604 4.719 30 50 JJEA Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1 2584981 DCYOGYAHTYSVMP-ZMOGYAJESA-N 463.342 4.833 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 100472073 AHVNWLWYRUEBEM-GCOVDLRRSA-N 465.521 4.811 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1c(F)cccc1Cl 101922414 JXGOACCDDLZCBJ-OCKUYBSPSA-N 475.944 4.578 30 50 JJEA CCOc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 4789081 HZQCARLJIULPRI-UIDQEFQQSA-N 481.589 4.574 30 50 JJEA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccccc1OCc1ccccc1C#N 18093611 QOKQPPHZJXNENL-RUZDIDTESA-N 469.566 4.630 30 50 JJEA CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253500041 VBLIDSOPUZSKNA-XIJZRYGTSA-N 455.639 4.680 30 50 JJEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1 20561838 FPLYPBVVPVQIBY-AHYKXKOGSA-N 466.361 4.558 30 50 JJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)cc1 263586847 YPCAPZSMKRFBNT-BIFQTZPZSA-N 486.476 4.548 30 50 JJEA biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C 24081456 DNPFRQNGCGZUBR-VWLOTQADSA-N 462.590 4.823 30 50 JJEA C=CCOc1c(OC)cc(Cl)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 16312381 LIHAYZWWXWOUAA-NRFANRHFSA-N 472.010 4.962 30 50 JJEA COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1 1069601 JNRXLZPSPKIVDT-NIYFSFCBSA-N 456.498 4.987 30 50 JJEA CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191815 ISHANKAEPZKAAS-QKVFXAPYSA-N 483.487 4.547 30 50 JJEA CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 12412089 ALKALVYUDHBSNA-XZHXWOGCSA-N 453.898 4.835 30 50 JJEA O=[N+]([O-])c1ccc(-n2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(-c3ccccc3)n2)cc1 104061631 RQIHWNKRJMQCAQ-YDZHTSKRSA-N 473.405 4.710 30 50 JJEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 253533320 HMGVYGVXOSDALV-MUBVIZNWSA-N 494.632 4.697 30 50 JJEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 8818421 VXAHOPDYLUGBBC-QFIPXVFZSA-N 493.903 4.820 30 50 JJEA CCOc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(OCC)c(OC)c3)C2=O)cc1OC 15016613 NHKUFXXXIVTUBZ-HWENWYDHSA-N 472.588 4.737 30 50 JJEA O=C1c2ccccc2C(=O)N1C[C@@](F)(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F 97976931 DGNOUFPDDDUHDB-LLVKDONJSA-N 461.202 4.929 30 50 JJEA N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccccn2)c2nc3ccccc3nc12 1776005146 CDWIROXPIXWMOW-UHFFFAOYSA-N 452.905 5.000 30 50 JJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 13319897 SEZCEGCKTRWFMD-NRFANRHFSA-N 452.352 4.759 30 50 JJEA COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1O 1135736 UZQGJQJYRBGAJA-NRFANRHFSA-N 450.947 4.867 30 50 JJEA COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 8837347 MOJZVMSPCNGZDC-KRWDZBQOSA-N 471.332 4.697 30 50 JJEA N#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21 247777312 XWPIVQVLHHEYOD-ZOJNDGCKSA-N 471.919 4.725 30 50 JJEA CC1CCN(c2ccc(-c3c(C#N)c(N)n4c(nc5ccccc54)c3C#N)cc2[N+](=O)[O-])CC1 8857140 ZMNBAEINCXGIGW-UHFFFAOYSA-N 451.490 4.625 30 50 JJEA COc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(Br)c(OC)c1OC 947372 GINCGRMOTSXIQE-JTQLQIEISA-N 465.369 4.785 30 50 JJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 8818293 ATNVIIWTPJTMRM-FQEVSTJZSA-N 467.294 4.762 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 15276835 DUXBUVLTCXRQTF-UZUQRXQVSA-N 482.558 4.516 30 50 JJEA COc1ccc(N/C(=N/CCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 15660036 NOQZKBAKGAXZIL-HSZRJFAPSA-N 477.561 4.910 30 50 JJEA COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 626566 PAJOMZBUVDHRHG-IBGZPJMESA-N 478.383 4.719 30 50 JJEA biogenic,in-vitro CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 6489636 GWMNAVUEONTCNA-ODLFYWEKSA-N 475.950 4.909 30 50 JJEA CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F 8854769 OXVQUKKBOSSRSE-LJQANCHMSA-N 473.904 4.808 30 50 JJEA O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Br)cc1 15974047 TXETVFLRKCMROY-UHFFFAOYSA-N 474.810 4.808 30 50 JJEA O=C1/C(=N\Nc2nc(-c3ccccc3)cs2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 16677337 YGBGHCWHNAQONN-ROMGYVFFSA-N 468.498 4.937 30 50 JJEA COc1ccc(CCN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 95364952 SMWKSHJKPACEHW-HSZRJFAPSA-N 459.571 4.580 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1O 4650580 OTKOEJVBHPGOPO-JOCHJYFZSA-N 451.450 4.610 30 50 JJEA C=C(Cl)CSc1nnc(CCNC(=O)/C=C/c2ccc(OC)cc2)n1-c1ccc(F)cc1 12242976 KNWFNSAVWCNBHO-LFYBBSHMSA-N 472.973 4.632 30 50 JJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 13809839 LAAQLSOVQXBFRX-IBGZPJMESA-N 477.786 4.633 30 50 JJEA C/C(=N/NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(NC(=O)c2ccccc2F)cc1 20568831 IARMIQDRLYTZMZ-QRQIAZFYSA-N 461.518 4.934 30 50 JJEA CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 257173299 JARURQXAEQZTKR-GFHJZUMTSA-N 488.669 4.688 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccc(OC)c1 2868480 RTMLDSIPQAUSAB-FQRUVTKNSA-N 460.574 4.686 30 50 JJEA COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC 9667924 PGNIWBGUEUZIEI-CQSZACIVSA-N 457.621 4.915 30 50 JJEA COCCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 16247880 ZUEWVFCMULVBCO-YIGGXCJMSA-N 485.915 4.966 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC 19770466 AIYPMBVMQIOSCZ-NFQMXDRXSA-N 491.584 4.645 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(OC)c(O)c2)cc1 861170 PMWJQNQUNQYGED-VWLOTQADSA-N 477.557 4.757 30 50 JJEA O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1cccc(Br)c1 4231418 XFUVWLQLLQFURQ-OEAKJJBVSA-N 454.349 4.989 30 50 JJEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc(Cl)c2)nc1C 8739887 CUIMNGJIUVAMDU-QGZVFWFLSA-N 486.908 4.814 30 50 JJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1 19772393 RHRZLSZWJLEFGE-QVKFZJNVSA-N 474.941 4.574 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20188352 KGVRKMMJVXDZAH-DEOSSOPVSA-N 495.576 4.611 30 50 JJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20234310 RWCLKBGDAJCKQD-QHCPKHFHSA-N 486.996 4.667 30 50 JJEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(-c4cccc(Cl)c4)o3)NC2=O)cc1 22258641 WZKLVTDSGDKZCW-HMHIXTCJSA-N 466.950 4.859 30 50 JJEA CC(=O)NC[C@H](C)CCC(=O)/C(C)=C1/C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253498079 ALRNNHYLXQPKKR-CSIAOIGISA-N 469.666 4.927 30 50 JJEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccco1 1121736 LXWLTKHIZBNFHN-QPPBQGQZSA-N 459.498 4.616 30 50 JJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(I)cc1 2055475 DLLWCWKFNUNJPT-LJQANCHMSA-N 477.342 4.624 30 50 JJEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1OC 13568579 RRSZKWGAXYZQKT-FXAWDEMLSA-N 465.546 4.504 30 50 JJEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6393818 NKPADNLMEMBMOO-QFIPXVFZSA-N 470.953 4.629 30 50 JJEA COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccc(O)cc4)C3=O)n2)cc1 8396574 QBYHEERTJFYWFH-WEMUOSSPSA-N 469.526 4.743 30 50 JJEA CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 8809755 GUARJNYWNGVWCU-NRFANRHFSA-N 479.558 4.661 30 50 JJEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 12378768 TVYVUBYCXDCXMV-HWYIRHLISA-N 469.781 4.987 30 50 JJEA Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)cc1 15685100 IVYBJUVYTDLQOG-UHFFFAOYSA-N 464.378 4.978 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2scc(-c3ccccc3)c2c1=O 632091 GPUWSXMJZVJFHW-UHFFFAOYSA-N 491.594 4.828 30 50 JJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc3c(cc2Cl)OCO3)cc1 861284 DGULTXHEKTXOBO-XMMPIXPASA-N 481.932 4.789 30 50 JJEA C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NS(=O)(=O)c1cccc2cccnc12)c1ccnc2ccccc12 201787106 RNPQJTUCXSVJMB-CNTAQBQQSA-N 484.625 4.699 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2772058 ULDOTCGJIJWPDP-NBGIEHNGSA-N 476.529 4.536 30 50 JJEA CCCCOc1cc(Br)c([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC 2863819 NQMJFCCDUWSIIE-JOCHJYFZSA-N 473.367 4.991 30 50 JJEA Cc1ccc(S(=O)(=O)/N=C(/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(Cl)cc2)cc1 13483225 ZCWINPTXYNDBNU-UHFFFAOYSA-N 495.004 4.694 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 20352161 RFZBILBBJYWSJO-DQLWACAZSA-N 481.589 4.574 30 50 JJEA CCCCC1CCC(c2nc(C#N)c(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)o2)CC1 1857800562 FQPWBSKUFOVXEL-UHFFFAOYSA-N 474.602 4.660 30 50 JJEA N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1nonc1-n1cccc1 1430085 GUQQIXBMDBQACQ-UHFFFAOYSA-N 470.436 4.544 30 50 JJEA COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC 2840715 VNYZSGICRFFTLK-CQSZACIVSA-N 487.647 4.923 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(Cl)cc1 22146022 TVFVBRDLYZIMTD-VOCPSOEZSA-N 453.922 4.963 30 50 JJEA COC(=O)CC[C@H](C)[C@@H]1CC[C@]23O[C@]24CC[C@@H]2C[C@@H](OC(=O)OC)CC[C@]2(C)[C@@H]4CC(=O)[C@]13C 254392912 JQFSLGMRUMUBID-FTBZCLHTSA-N 476.610 4.841 30 50 JJEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc(Cl)cc1 12378798 JZDULGSBPZLGKT-HWYIRHLISA-N 469.781 4.987 30 50 JJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 16731912 AMFKKXLUBBEAAL-IRLDBZIGSA-N 453.922 4.662 30 50 JJEA C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)SC1=S 2962793 AEPMJQATAOMTGJ-LDADJPATSA-N 466.005 4.803 30 50 JJEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2 14543199 UIYMVANROSXWCO-OAQYLSRUSA-N 475.662 4.856 30 50 JJEA CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H]4C=CC(=O)C5=C(O)[C@H](CCCNC(=O)C=CC[C@H]4[C@H]3CC[C@H]12)N(C)C5=O 2332918085 GLOPTRWFPWLGOK-WCKGRVQSSA-N 494.676 4.581 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 1081997 XRKOLPJDJALRTG-DFBJGRDBSA-N 476.529 4.917 30 50 JJEA C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 12383054 VHXVLIKMSQRIDM-UHFFFAOYSA-N 491.661 4.607 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 19898532 BSXWMQOTCKRXBL-FQEVSTJZSA-N 463.361 4.532 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1 35961618 NAWKOZDWUHCCFG-UAVUOLJFSA-N 467.562 4.971 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 37223929 NDZHXORLOUSARU-TUACAJSNSA-N 477.532 4.540 30 50 JJEA COc1cc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC 100007258 SMDPPMFMPBQMSR-NRFANRHFSA-N 458.551 4.572 30 50 JJEA Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4ccccc4c3)cc2)n1 100114422 HTEJYTUFZSNRAA-YPKPFQOOSA-N 458.543 4.856 30 50 JJEA COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)NC[C@@H]3CCCO3)c2C#N)cc1 6148037 IZQFEOSMRNOKEQ-SFHVURJKSA-N 465.600 4.745 30 50 JJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1 6492175 IUKBVALLOUUTHQ-WXTAPIANSA-N 483.524 4.712 30 50 JJEA CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 19857805 KLZFHBOXQSQEFN-KNXBSLHKSA-N 494.613 4.637 30 50 JJEA 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(Cc2ccccc2Cl)c2ccccc12 252428533 JYERSMPVHFFJDZ-NZYNPLMDSA-N 455.945 4.730 30 50 JJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2cccnc2)cc1 1133312 SASOUOOLVZRWAZ-KDYSTLNUSA-N 480.568 4.794 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 2757522 AGXGFYUHDQTNHK-RXFWQSSRSA-N 479.548 4.776 30 50 JJEA COc1ccc(NC(=O)CC/C(CC(=O)c2ccco2)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 17194896 VBTCEGMIRORDEZ-PCLIKHOPSA-N 495.448 4.564 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 19770808 NDLNEILXTKLSFL-MYYSRTQBSA-N 497.975 4.900 30 50 JJEA O=C(N1CCN(c2ccc(F)cc2)CC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 33355047 ZCFZMWAVLUHMPN-GFCCVEGCSA-N 492.260 4.509 30 50 JJEA COc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccc(Cl)cc1Cl 1188621 IYRGQXJGUPWAPZ-HCGXMYGOSA-N 456.127 4.817 30 50 JJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC 2758240 GUWYGZXORQZPOT-FQRUVTKNSA-N 461.558 4.637 30 50 JJEA O[C@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 13643060 SOUWXTFXQYGLGT-KRWDZBQOSA-N 460.309 4.760 30 50 JJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OCc2ccccc2)cc1 16212769 QMVNTFASDNSMFH-AREMUKBSSA-N 487.552 4.807 30 50 JJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Br)c1 19938553 OJFXOVIRYOHHAJ-HXUWFJFHSA-N 475.358 4.508 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 844540 LZPDBOMBWHFKGX-UUOWRZLLSA-N 462.502 4.528 30 50 JJEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1OC(C)=O 1122736 MXEFXCPXXOGBIV-JOCHJYFZSA-N 473.529 4.712 30 50 JJEA COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)cc(OC)c1OC 263584895 BVYAUZBKTNTCCL-HDOAHBKWSA-N 458.466 4.770 30 50 JJEA biogenic CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O 6489658 DRZWELHJVUJFCN-ZHZULCJRSA-N 490.493 4.716 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1 8426261 IOTMKJDTXQUUCF-NRFANRHFSA-N 457.910 4.572 30 50 JJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8905192 ZVLFSRDSIHOSQA-QHCPKHFHSA-N 473.485 4.556 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 2758118 OCWMODJBAPYMBD-ZBLYBZFDSA-N 489.568 4.935 30 50 JJEA C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(OC)cc3)c(OC)c2)SC1=S 22257494 JEYHZKWEQFCDGK-CJLVFECKSA-N 471.600 4.939 30 50 JJEA CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 1120863 IEHDMZUEIJHKGM-FYYLOGMGSA-N 468.981 4.944 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2ccccc2c1 33834449 FZFMJVMXSXMZIG-OAEOJWKDSA-N 493.625 4.749 30 50 JJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)c(OC)c1 725393124 RATUIWPSUWLPFT-QVHMZZSFSA-N 486.476 4.532 30 50 JJEA C=CCC[C@H](C(=O)N(CCNC(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)CC1CC1)c1ccccc1 1875295509 ZWRMWRZUUUDZCM-ZEQRLZLVSA-N 483.653 4.561 30 50 JJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(C)c(Br)c1 1056719 YKYBTHNMZGHTSP-XFPJRNFQSA-N 455.352 4.988 30 50 JJEA COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191885 QCOVOAYRBCLSCG-PRWKNARSSA-N 485.915 4.671 30 50 JJEA Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)c1ccccc1Sc1ccccc1C#N 16382029 WIMDKWNCFMBEKX-UHFFFAOYSA-N 487.581 4.508 30 50 JJEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 101708258 GKSNIWQIRJUHDG-QYRXPAGLSA-N 485.765 4.823 30 50 JJEA COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1 257354831 AMBOYLXXROQMET-UHFFFAOYSA-N 496.011 4.537 30 50 JJEA COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3[C@H](CC(=O)O)c3cccnc3)C1=O)cn2C 409415619 UBDMYKCKWIFGRE-QASZEQDYSA-N 470.481 4.510 30 50 JJEA biogenic Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccc(Oc2ccc(C#N)cc2)cn1 2325841626 BSAHBDSTLCLDME-UHFFFAOYSA-N 458.337 4.926 30 50 JJEA C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 628484 FUACBINXYFGYBE-CYBMUJFWSA-N 499.658 4.865 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Br 659099 UUQIBFQUDWRNPT-QMHKHESXSA-N 482.374 4.992 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2926179 PUFHFVMMTHPKAQ-MHECFPHRSA-N 496.947 4.799 30 50 JJEA COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)S1 13914844 GPDUBDIKYTYSFH-JCMHNJIXSA-N 459.527 4.604 30 50 JJEA CCN/C(=N\c1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 18210949 PXUVRUXDSOAIRM-MRXNPFEDSA-N 471.888 4.656 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 20324294 CVNYNFCLNKLLTF-VDABOFBKSA-N 467.562 4.971 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 100553964 KFKLRBZMOXBICU-KBMIEXCESA-N 476.529 4.918 30 50 JJEA Cc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)Nc3ccc(Oc4ccc(C#N)cc4)nc3)cc12 2325709311 OBGDOBKYBRXYLJ-UHFFFAOYSA-N 486.495 4.917 30 50 JJEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 22146274 UMUONTQRWXLSJM-FQEVSTJZSA-N 456.329 4.859 30 50 JJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 35830487 UNAHLEJNWDDJBU-KDLAUNOPSA-N 494.569 4.740 30 50 JJEA N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCCCC2 2793031 GKEATOCMFPKSIK-UHFFFAOYSA-N 459.984 4.507 30 50 JJEA COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 6138010 PKZBBTJKZWQENU-XMMPIXPASA-N 460.530 4.667 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 19898530 BSXWMQOTCKRXBL-HXUWFJFHSA-N 463.361 4.532 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl 20230489 RHZXPWISJZMWCE-HXUWFJFHSA-N 463.361 4.532 30 50 JJEA C/C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NS(=O)(=O)c1ccc(C)cc1 1233075 IBNABLROSRMFAG-RHOWTMNOSA-N 476.554 4.683 30 50 JJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 16156150 CETZUEYNDSXHNI-DEOSSOPVSA-N 487.512 4.866 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc2ccccc12 20190862 ZVYXALBLXASFEL-XTZPKPCCSA-N 493.625 4.749 30 50 JJEA CCCCCCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c2ccccc21 95670884 NGFOWMNGIZZQKI-MRCUWXFGSA-N 479.627 4.920 30 50 JJEA C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CC[C@H](C)C3 1132958 GVOYWOBHNMMYLI-AWEZNQCLSA-N 468.600 4.515 30 50 JJEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N23)c1 12462579 DFLVXCCHPVUQQK-NVGWLYTESA-N 497.982 4.903 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 19637673 SEEPWMFWZIKLBQ-IVZQSRNASA-N 453.922 4.589 30 50 JJEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C/C(C)=C/c3ccco3)CC2)C1=O 299758177 OQBXDEJCMMPVAF-YUIIDABDSA-N 473.617 4.732 30 50 JJEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OC)cc1 2542815 NBSCYDKAVRWYBW-WGOQTCKBSA-N 463.559 4.942 30 50 JJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccc(OC)c1 2868477 RTMLDSIPQAUSAB-FNZWTVRRSA-N 460.574 4.686 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1I 19313891 BATJAPDJCRSEHB-OPAMFIHVSA-N 499.348 4.826 30 50 JJEA O=C1N/C(=N/c2cccc3ccccc23)S/C1=C1\C(=O)Nc2ccc(Br)cc21 1007413 QYFOETBWCJXBPR-ZCXUNETKSA-N 450.317 4.816 30 50 JJEA CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 6227894 MBAXIOPXFZTSHB-YBEGLDIGSA-N 478.353 4.869 30 50 JJEA C=CCOc1ccccc1CN1CCC([C@@H](Cc2cccc(OC)c2)N(C)C(=O)C2CC2)CC1 11812926 UHFGUZNADNFMKP-HHHXNRCGSA-N 462.634 4.952 30 50 JJEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)nc1C 13550546 RSPJGNCXBATZDH-INIZCTEOSA-N 472.519 4.612 30 50 JJEA N=C(N/N=C/c1c(O)ccc2ccccc12)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 18010300 VDVZHJWKWWVVPB-PBWVZGNXSA-N 487.368 4.776 30 50 JJEA C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 1050770 NRIALKIKKKHZFU-IBGZPJMESA-N 493.416 4.535 30 50 JJEA COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 2192575 WDZHYHCALNQHRT-QHCPKHFHSA-N 483.948 4.644 30 50 JJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 2772015 VIHZJCWMFKFMPL-WAIKUNEKSA-N 451.544 4.792 30 50 JJEA C=CCc1cc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1O 9934778 IRNQPGIWASMHRF-CPNJWEJPSA-N 470.978 4.736 30 50 JJEA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 15006146 PYLXEVAWVWFVAL-WJOKGBTCSA-N 498.715 4.806 30 50 JJEA C=C(C)COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc1OC 888089306 UJQNOQBCAYFCRO-XMMPIXPASA-N 457.530 4.992 30 50 JJEA CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2cc(C(C)C)c(OC)cc2C)C1=O 6489635 QYVSENTZUVXKIS-HMAPJEAMSA-N 495.597 4.997 30 50 JJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1cccc(Cl)c1 13330612 FYUFRRPGJLINPU-UHFFFAOYSA-N 464.776 4.673 30 50 JJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 19787705 GOLPBZUTFNQREN-FQEVSTJZSA-N 472.335 4.672 30 50 JJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cc(F)ccc2OC)CC1 20057683 BKMWLNJZIPNFSR-UHFFFAOYSA-N 457.553 4.700 30 50 JJEA C=C(C)COc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)ccc1OC 843978 XNFGHQPOTRTOJY-YVLHZVERSA-N 475.282 4.599 30 50 JJEA C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCCCC3 1100408 FEUXGYDHPLKPDA-UHFFFAOYSA-N 455.605 4.652 30 50 JJEA CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 9113403 OXXOALLMTDZTMY-KSFYIVLOSA-N 489.996 4.771 30 50 JJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 19762228 XENANUDUQJYNDX-FQRUVTKNSA-N 460.574 4.686 30 50 JJEA Cc1nn(Cc2ccc(C(=O)Nc3c(C#N)cnn3-c3ccc(F)c(F)c3)cc2)c(C)c1Cl 1857531010 UHUHIMCGXXVLBS-UHFFFAOYSA-N 466.879 4.790 30 50 JJEA CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OC 1156303 KFSFPMRCEVNVGN-UHFFFAOYSA-N 494.325 4.827 30 50 JJEA COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 2529660 OKMCYVCBKNPODA-ZMOGYAJESA-N 465.358 4.893 30 50 JJEA O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(O)nc(SCc3ccccc3)nc1N2 16286535 LUVUCARVFGXJCB-IBGZPJMESA-N 460.515 4.947 30 50 JJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 2758098 LTQYFRSLJHMOBI-DVECYGJZSA-N 451.950 4.891 30 50 JJEA CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 15837314 QSWAQAJFVLQKCH-CRICUBBOSA-N 470.525 4.582 30 50 JJEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492666 CAYKWSOIEDZWET-KELFULACSA-N 465.638 4.784 30 50 JJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccnc2)cc1 19762171 GSLWEEQQKSGXEE-FQRUVTKNSA-N 458.558 4.938 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1F 1134892 BVWQEDBGNWBFKX-OAQYLSRUSA-N 497.320 4.770 30 50 JJEA O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)s1 1240837 GRSUCEKPXIOQTG-QXMHVHEDSA-N 470.963 4.954 30 50 JJEA C=CCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)OCC 2842015 BMWZDMHHUXDTMX-FQEVSTJZSA-N 473.392 4.507 30 50 JJEA COc1ccc(/C=N/Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1Cn1cc(Cl)cn1 9971567 QZPCLEVAXKGMRL-KIBLKLHPSA-N 481.965 4.934 30 50 JJEA O=C(Cc1ccccc1)ON[C@@H](Nc1cc([N+](=O)[O-])c(Cl)cc1[N+](=O)[O-])C(Cl)(Cl)Cl 25693182 OSQKZKURFZZFSQ-OAHLLOKOSA-N 498.106 4.555 30 50 JJEA CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 888089260 RCYUNIOUJXNLAZ-FPJYZCHOSA-N 457.655 4.789 30 50 JJEA C=CCN1CCN(C(=O)c2cc(-c3cccc(C)c3)nc3ccc(Br)cc23)CC1 13321617 WZZCONPZDBUOQU-UHFFFAOYSA-N 450.380 4.917 30 50 JJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 1001877 SSWIPWROGPGMBU-QHCPKHFHSA-N 482.920 4.968 30 50 JJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)cc1Cl 1109442 FHANJDVOMDGEES-OAQYLSRUSA-N 452.869 4.661 30 50 JJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2784320 ZJUMKUQALKMGDH-OAQYLSRUSA-N 489.634 4.613 30 50 JJEA O=C(N[C@@H](/N=C(\S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl)OCc1ccccc1 8687352 AXIUWEFVSZJIOG-OAHLLOKOSA-N 476.769 4.705 30 50 JJEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)/C=C/c2cccc(F)c2)n1C 14989865 NUNVVIBROIQYLK-YVNCXZRQSA-N 456.974 4.912 30 50 JJEA