smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 4372628 VBYDHQRDFMXTIQ-OEAKJJBVSA-N 428.897 4.180 30 50 IIEA O=[N+]([O-])c1ccc(-c2ccc(/C=N\NS(=O)(=O)c3cc(Cl)ccc3Cl)o2)cc1 19631089 DTHNGGMIONZKBL-JMIUGGIZSA-N 440.264 4.474 30 50 IIEA O=[N+]([O-])c1ccccc1C/C(=N/N=c1cc(C(F)(F)F)[nH]c(-c2ccncc2)n1)C1CC1 1875262282 PFKMTJFPEPODTE-NTFVMDSBSA-N 442.401 4.308 30 50 IIEA N#CC[C@H](NC(=O)[C@H]1CC[C@H](C(=O)N[C@@H](CC#N)c2ccccc2)CC1)c1ccccc1 2325733503 YFVHWJWSDROICO-ZJZGAYNASA-N 428.536 4.335 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccn2)cc1 848068 LMVYDSZGXJTDGF-IQGLISFBSA-N 432.520 4.403 30 50 IIEA C=CCN(CC=C)C(=O)c1sc2ncnc(NCc3cccc(OC)c3OC)c2c1C 12330443 GMDHEYLGXWCTJX-UHFFFAOYSA-N 438.553 4.443 30 50 IIEA CCCCCCCC[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 252462108 PTQQAVJCCKDSHB-AACBDERISA-N 439.664 4.430 30 50 IIEA biogenic C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 1125424 LVKCWDJLLSYDNH-XDHOZWIPSA-N 426.450 4.405 30 50 IIEA CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2879222 DKPIUVMDOFOWGY-UHFFFAOYSA-N 439.924 4.483 30 50 IIEA C#CCCC1(CCC(=O)NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)N=N1 2325894682 HQQLFMPDRKDRMP-UHFFFAOYSA-N 438.915 4.329 30 50 IIEA COc1ccc(-c2ccc(C#N)c(SCC(=O)NCc3ccc(F)cc3)n2)cc1OC 662040 RMZBPLKABHHOBB-UHFFFAOYSA-N 437.496 4.185 30 50 IIEA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 9010437 GFBPJCYLSTWOEN-UHFFFAOYSA-N 428.895 4.052 30 50 IIEA 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)cc1 229940430 QIWZBLACHHEIOT-GEDLKBKPSA-N 445.943 4.295 30 50 IIEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 860881 WWPQPVJDABGFER-LJQANCHMSA-N 435.823 4.426 30 50 IIEA CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 3621127 NIGSCYQOJGKMFB-CQSZACIVSA-N 431.583 4.027 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1C 4767605 KZQOYWLHGVKXBW-PDXHDDNESA-N 437.536 4.094 30 50 IIEA C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2Cl)c1 19644049 ISLRYADWDHMGDK-QFEZKATASA-N 445.903 4.434 30 50 IIEA C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C\I)COC(C)(C)O1 34518321 QBTXQAPHNNGNGP-PJDFAFLYSA-N 430.282 4.237 30 50 IIEA Cc1c(N=Nc2ccc(-c3nc4ccccc4s3)cc2)c(O)n(CCO)c(=O)c1C#N 250851098 LQNPTFRJCYWNTE-UHFFFAOYSA-N 431.477 4.418 30 50 IIEA C[C@@H]1Cc2cc(-c3ccc(CNC(=O)c4cccc(-n5ncc(C#N)c5N)c4)cc3)ccc2O1 2325706647 MXOAPXDMVMFKNG-QGZVFWFLSA-N 449.514 4.247 30 50 IIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1 1004132 IFSAJIUJYOSBTD-UHFFFAOYSA-N 428.554 4.190 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F 2775946 LKJGQIREJLQUDC-UUOWRZLLSA-N 435.495 4.377 30 50 IIEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(OC)cc2)C1=O 100209186 ULYWWVIMFAELTF-ATVHPVEESA-N 426.450 4.147 30 50 IIEA C=C(C)CN(CC)Cc1cc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)ccc1OC 101250727 IFHQLPZFIALOEH-LADGPHEKSA-N 433.552 4.263 30 50 IIEA CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 6573741 NXRLNQFBUHWNBC-UHFFFAOYSA-N 439.566 4.413 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(F)cc2)cc1 8925921 JJOLAOPGGHQRQQ-NRFANRHFSA-N 441.455 4.058 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16732154 SLTCOSHOWZQVKF-JOCHJYFZSA-N 432.451 4.316 30 50 IIEA CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1128580 OGRSVWMXRBDVLI-FQEVSTJZSA-N 429.904 4.229 30 50 IIEA N#Cc1c(O)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc1-c1ccccc1 2758059 FNZHACBCLXJSBM-UHFFFAOYSA-N 430.411 4.470 30 50 IIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 8988351 RRJABYSDHKZHGE-KRWDZBQOSA-N 443.253 4.122 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC 13118869 QVNPEKBUIBDQLD-OAQYLSRUSA-N 434.423 4.021 30 50 IIEA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)C#Cc2ccccc2)CC1 14964539 ZQWVPWPDLAQVFG-HHHXNRCGSA-N 430.592 4.266 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 1020257 IPWWFPPCBNGCTN-INIZCTEOSA-N 430.247 4.468 30 50 IIEA CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(F)cc2F)c1 12029482 UVRLWEBLNNYRHD-OAQYLSRUSA-N 435.474 4.080 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 252428642 RVDYFDAXNLKYJU-LOMLGGRBSA-N 426.394 4.352 30 50 IIEA CCC(CC)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1 1649119 NHYGGIRSZNTXST-UHFFFAOYSA-N 440.583 4.221 30 50 IIEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(OC)ccc1OC1CCN(C(=O)C2CC2)CC1 12439868 QDCPQQPOEKPAKG-UYAOXDASSA-N 438.568 4.210 30 50 IIEA COCOc1ccc(NC(=O)[C@@H](/N=C(/O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cc1 328599038 PXROUCOFMQWLCJ-SFHVURJKSA-N 435.864 4.199 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1097806 ARQRRBMRABKRAX-OAQYLSRUSA-N 429.432 4.077 30 50 IIEA C[C@H](Oc1ccc(F)c(F)c1)C(O)=NN=C(O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 328591458 CCPGNIISTTVROA-QWHCGFSZSA-N 427.448 4.207 30 50 IIEA C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc([N+](=O)[O-])cc2)SC1=S 2993404 FIYHGRLBHCKCCQ-RGEXLXHISA-N 442.518 4.440 30 50 IIEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 16247073 FSCBCPLIORIVAR-UNMCSNQZSA-N 439.483 4.372 30 50 IIEA CCOP(=O)(OCC)[C@@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl 25559907 ZUXILRATYSPPJI-LLVKDONJSA-N 425.654 4.354 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1OC 19787936 BWCDRVOYFHGZEM-RFAWQRTRSA-N 434.536 4.015 30 50 IIEA CCOC(=O)c1cc(C(F)(F)F)sc1N/C(O)=N/C[C@@H](O)c1ccccc1OC 328596172 VWIKCIPZDJCPGC-GFCCVEGCSA-N 432.420 4.012 30 50 IIEA C=CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NCCCOC)CCCC3)cc1 2620785 DDHADGDTULWDNS-UHFFFAOYSA-N 428.554 4.210 30 50 IIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 8741477 NTBXLSZNHZFKRX-HXUWFJFHSA-N 449.850 4.422 30 50 IIEA COc1ccc(S(=O)(=O)N2CCCc3cccc(N=C(C)O)c32)c(Br)c1 328594052 LVJNFSWKABVTAM-UHFFFAOYSA-N 439.331 4.207 30 50 IIEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 2113558 KJPHXILFCUUVRL-QFIPXVFZSA-N 433.537 4.327 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9009008 AQVMWKKGZRDMBD-OAQYLSRUSA-N 429.432 4.077 30 50 IIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccs2)cc1C 9380425 MNAUVGBVSHGTDW-FQEVSTJZSA-N 429.538 4.460 30 50 IIEA C=CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1cccnc1Cl 19639560 BXPCXWKQEKGBHI-UHFFFAOYSA-N 443.960 4.439 30 50 IIEA CC(=O)Oc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 19643488 MLKQXWTZOSCKRE-RUZDIDTESA-N 445.515 4.366 30 50 IIEA O=C(O)[C@H](Cc1c[nH]c2cccnc12)/N=C(/O)OCC1c2ccccc2-c2ccccc21 328599042 PXSDGRSMKHSXAY-QFIPXVFZSA-N 427.460 4.302 30 50 IIEA C[C@@H](Oc1cccc(/C=N/NC(=S)N[C@H](C)c2ccc(Cl)cc2Cl)c1)C(=O)O 1875324269 PPNCFUZVIFGIEM-BSQAOPJASA-N 440.352 4.405 30 50 IIEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1F 657785 SJKLBCXSVBZYPX-ZVHZXABRSA-N 428.485 4.034 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1018107 JUSOLKQQOQJNJS-HXOBKFHXSA-N 448.475 4.138 30 50 IIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl 33936465 QHGBBFNGJGFCPT-VATIQMLTSA-N 449.906 4.045 30 50 IIEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 844221 OVQXXPRLZQWAOQ-QHCPKHFHSA-N 432.476 4.349 30 50 IIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2055331 ATFUMQGFGILGDI-HXUWFJFHSA-N 441.524 4.046 30 50 IIEA CCCOc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 4067870 AZYRPOQLZNAYNG-GAJHUEQPSA-N 425.525 4.166 30 50 IIEA O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 8920246 IAGWBBJYSXCSSE-QFIPXVFZSA-N 428.444 4.416 30 50 IIEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 19972579 NALPXFZDTFMYMC-HSZRJFAPSA-N 436.552 4.096 30 50 IIEA COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 815975 JPNBZXVZTISHHK-FQEVSTJZSA-N 430.932 4.035 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(F)cc2)cc1 8440676 WANZHSGORVKRIJ-NRFANRHFSA-N 425.456 4.005 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl 8903497 HRZUULKUYCEQSD-FQEVSTJZSA-N 446.906 4.018 30 50 IIEA C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(C)s2)n1-c1ccc(OC)cc1 14983975 RZMUIUKMIISCGK-UHFFFAOYSA-N 449.001 4.463 30 50 IIEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccccc1 239038659 DQEWPBQEJQQZNT-FDGCDDQTSA-N 442.515 4.051 30 50 IIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 9600753 YONKKIDANWWMTE-HOYKHHGWSA-N 433.504 4.326 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2F)cc1 8904697 OIMBVRRGQOVULS-SFHVURJKSA-N 439.468 4.167 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 239203149 RVDYFDAXNLKYJU-LXJANLPBSA-N 426.394 4.352 30 50 IIEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1 263584759 AGVFQGJATWQOII-POJBONIESA-N 442.423 4.236 30 50 IIEA biogenic CCOc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1OCC 6059884 JMNBPDNZGJDCGD-LFVJCYFKSA-N 425.510 4.430 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2F)cc1 16730588 YSSAZSSLXGFXFK-NRFANRHFSA-N 425.456 4.005 30 50 IIEA Cc1cc(C)nc(/N=C2\N=C(O)C[C@H](C(=O)O)N2c2ccc(Oc3ccccc3)cc2)n1 1264659 XSCDQWKZTVTHPP-LJQANCHMSA-N 431.452 4.193 30 50 IIEA C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(OC)c1 2544638 XLVCOIVBUSIRCO-UHFFFAOYSA-N 437.569 4.432 30 50 IIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1c(OC)cccc1OC 253425866 FFCNLIKDUFNZCB-SBUREZEXSA-N 440.492 4.040 30 50 IIEA COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 19536511 NFRRZBKEFJOPDY-HSZRJFAPSA-N 431.488 4.185 30 50 IIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCN1CCOCC1 252695443 ZXZKPBXOLRXLDZ-AUKZVGPFSA-N 429.601 4.152 30 50 IIEA biogenic CC1(C)CC(=O)C=C(C(=O)N2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)O1 11712338 IPORQXYMDADIBE-UHFFFAOYSA-N 436.911 4.088 30 50 IIEA CC(C)(C)OC(=O)N1[C@H](c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3[nH]2)[C@H]2CC[C@@H]1C2 203685402 MYPUONINDNZBTH-GMBSWORKSA-N 439.365 4.323 30 50 IIEA COc1cc(/C=N/N2CCN(c3ccccc3OC)CC2)ccc1OCc1ccccc1 9272398 HIQXNPAJPNZQML-ZXVVBBHZSA-N 431.536 4.439 30 50 IIEA COC(=O)c1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 12364921 JWZUKYIVAFRKAJ-ZLNRFVROSA-N 439.515 4.490 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC 19867183 CEJHTXBETMKFLD-OSPHWJPCSA-N 433.504 4.238 30 50 IIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2775660 MESOKHLKCBBNCO-NRFANRHFSA-N 442.512 4.169 30 50 IIEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O 9560041 QTTUOYCLTBQQHL-PBHICJAKSA-N 441.911 4.457 30 50 IIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1C 22275948 NOZKXSAZNLUZQI-QFIPXVFZSA-N 440.515 4.063 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 4651061 GUSVZRVKYMQDAF-FQEVSTJZSA-N 438.325 4.451 30 50 IIEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O 9559974 PCDHBLFDPARJFZ-VXGBXAGGSA-N 448.338 4.229 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 252327498 HFROJLWGUORVJS-PIQXZSTJSA-N 432.907 4.306 30 50 IIEA Cc1ccc(F)c(/N=C2\S[C@H](CC(=O)NCc3ccccc3)C(=O)N2C2CCC2)c1 1875256512 KMCBVEJHMHPEMJ-HZYJKNPPSA-N 425.529 4.325 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Cl)OCO2 12385033 UFPSIIOJOXIKRI-MPZARTNMSA-N 440.883 4.300 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 20188484 ZJNAPALOBYUUGJ-OAQYLSRUSA-N 442.943 4.269 30 50 IIEA C=CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)n1 11667806 QIHPVTLODPWASY-UHFFFAOYSA-N 431.540 4.416 30 50 IIEA C(#Cc1cncnc1)c1ccc(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)cc1 14979280 AWYNFRQWOXXWKZ-QFIPXVFZSA-N 425.561 4.245 30 50 IIEA C=CCN(CC=C)C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(CC)n2C 11881884 OSGQQMHRUOHRMF-UHFFFAOYSA-N 432.524 4.211 30 50 IIEA C=CCn1c(CN(C)Cc2cccc3nccnc23)nnc1SCc1cccc(F)c1 14992327 GSOBHBAOADEWPU-UHFFFAOYSA-N 434.544 4.471 30 50 IIEA Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)ccc1OC(C)C 6194370 IPGNGOHJONDNGZ-QHCPKHFHSA-N 443.503 4.351 30 50 IIEA CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cc(Cl)c(Cl)cc1Cl 13896613 KCRVCVGZYATKEJ-UHFFFAOYSA-N 446.743 4.118 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 17095139 HPZYEMOPGVYGKB-CXAGYDPISA-N 426.856 4.261 30 50 IIEA C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1 239402594 QUYTVBSVFLQOHU-SBHAEUEKSA-N 427.552 4.078 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 19928935 PABFTQUWSUZUGV-XMMPIXPASA-N 448.563 4.398 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccc(OC)cc1 9260546 KNGXKUQLPHHGMQ-UHFFFAOYSA-N 439.497 4.087 30 50 IIEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(Cl)c(Cl)c3)NC2=O)cc1 15857512 CGANMPABQWFIAX-CPHRPENTSA-N 435.336 4.252 30 50 IIEA O=C(Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O)c1ccco1 239159571 MJLIHHXCAKOMAH-UHFFFAOYSA-N 425.400 4.351 30 50 IIEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccccc1 239038661 DQEWPBQEJQQZNT-HQKDKDJQSA-N 442.515 4.051 30 50 IIEA CC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccccc1OCC(=O)Nc1ccccc1 1148104 SEGWSODPCLPIEI-RUZDIDTESA-N 441.487 4.058 30 50 IIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1 9380432 JMLTXZGQPWDMRG-HXUWFJFHSA-N 427.884 4.130 30 50 IIEA COc1cc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC 13595631 OLLQWJFPNWKQIT-VFCFBJKWSA-N 445.563 4.454 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1OC 19831408 ZCJYIMFIXFKLEO-QKKBWIMNSA-N 439.533 4.300 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccn2)cc1 848071 LMVYDSZGXJTDGF-BVZFJXPGSA-N 432.520 4.403 30 50 IIEA C#Cc1cccc(C(=O)N2CC3(CCC(NC(=O)c4ncc(F)c5ccccc45)CC3)C2)c1 1875326210 MHFSPOMSCDMCJJ-UHFFFAOYSA-N 441.506 4.170 30 50 IIEA N#Cc1cccc(COc2ccc(NC(=O)c3cc(N4CCNC4=O)c(F)cc3F)cc2)c1 1875260576 ASMDSCPZIWOGCM-UHFFFAOYSA-N 448.429 4.197 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 858674 KHKYJUBAGVNJRK-OAQYLSRUSA-N 430.416 4.392 30 50 IIEA C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 1056716 DTCNNBBFNNDXNW-UHFFFAOYSA-N 447.564 4.177 30 50 IIEA COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc([N+](=O)[O-])c1OC(C)=O 2822785 CTONLFHUQQHDIA-NVNXTCNLSA-N 444.490 4.432 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16731462 JCRFLDDBLSWAIN-QFIPXVFZSA-N 432.451 4.316 30 50 IIEA C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1OC 9289950 PUBLMOIIUOOPNM-CQSZACIVSA-N 429.571 4.332 30 50 IIEA C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 12205166 JAPQEFGPMHQVDO-RXFWQSSRSA-N 434.580 4.199 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 6460123 IMXDWVTXOICMNE-FQEVSTJZSA-N 443.883 4.269 30 50 IIEA C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(OC)cc2)n1-c1ccc(F)cc1 14986664 VHDAWOJYRKFCQS-UHFFFAOYSA-N 446.935 4.232 30 50 IIEA C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(OC)c1 15800631 QLQORMFNKHYXBQ-STZFKDTASA-N 441.505 4.214 30 50 IIEA C=CCn1c(CN(C)Cc2ccc3nccnc3c2)nnc1SCc1cccc(F)c1 55036370 WOFOSDKVDJRKBH-UHFFFAOYSA-N 434.544 4.471 30 50 IIEA C=C(Cl)CSc1nnc(CNC(=O)Cc2ccsc2)n1-c1ccc(OC)cc1 299756245 KKDAGTHYZRDEIS-UHFFFAOYSA-N 434.974 4.041 30 50 IIEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(Cl)cc3Cl)NC2=O)cc1 16115624 SJBPOYJXZOOZED-CPHRPENTSA-N 435.336 4.252 30 50 IIEA C[C@](C#N)(NC(=O)CN1CCC[C@H]1c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1)C1CC1 252671693 NZMYNCPRAHPWNQ-GHTZIAJQSA-N 431.462 4.041 30 50 IIEA O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253413461 UVIAPUVEVZKOSO-JGVLGKFESA-N 442.423 4.221 30 50 IIEA biogenic CC1=C[C@H](C)[C@@H](/C=N/n2c(O)nc3c([nH]c4ccc(Br)cc43)c2=O)[C@@H](C)C1 253487683 NYWPAKLNECOAEP-HMOBJKEDSA-N 429.318 4.418 30 50 IIEA Cc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccccc1 1177323 FTNKEAAZVPYCDX-JAMLUQCHSA-N 445.548 4.044 30 50 IIEA N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 1542113 SGEGOXDYSFKCPT-UHFFFAOYSA-N 441.535 4.030 30 50 IIEA biogenic,fda C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(OC)cc2)n1C 11872389 YMAJBNINQFPNGG-IBGZPJMESA-N 442.972 4.382 30 50 IIEA COc1cccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)nc(O)c2C#N)c1 659307 BDWWQYDZVGZJRC-UHFFFAOYSA-N 426.885 4.114 30 50 IIEA CCC(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 2706964 YZJBITSWPZLZLK-CYBMUJFWSA-N 439.821 4.007 30 50 IIEA CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc(Br)c1OC(C)=O 2874007 JIYJUGVCAUNVTI-GHXNOFRVSA-N 430.345 4.497 30 50 IIEA COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c1OC 13568500 ZNAGAUVKGKDHCC-XLIONFOSSA-N 435.520 4.495 30 50 IIEA COc1ccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c(C#N)c1 2325820218 HHBDUEQSYYIUPQ-UHFFFAOYSA-N 425.337 4.317 30 50 IIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(OC)cc2)n1C 11872390 YMAJBNINQFPNGG-LJQANCHMSA-N 442.972 4.382 30 50 IIEA COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 13319873 DDWXSHHHQQPNTA-HSZRJFAPSA-N 433.508 4.014 30 50 IIEA C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNCc1cn2ccsc2n1 15067870 NPXKCNXQWWNXSU-UHFFFAOYSA-N 444.944 4.382 30 50 IIEA CCn1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1 8684671 SIFLWUIQICACCC-QFIPXVFZSA-N 433.556 4.158 30 50 IIEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11667893 MVWIESFDAJDQHB-NRFANRHFSA-N 449.595 4.127 30 50 IIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1OC 218112906 CLNAICOMCXCKMZ-HQOKVJKCSA-N 429.428 4.156 30 50 IIEA biogenic O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO 89630354 QGZYDVAGYRLSKP-UHFFFAOYSA-N 433.512 4.132 30 50 IIEA investigational O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2CC1 100182592 XYXVFTSWXINOOS-WHEZMYEVSA-N 425.828 4.039 30 50 IIEA CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC)c(OCC)c3)S2)cc1 1125628 YKWRUTUUDVGUJT-CPNJWEJPSA-N 426.494 4.162 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2c(F)c(F)c(F)c(F)c2F)C2=C(CCCC2=O)N1 20601891 VUEFFKMMLZZUHW-HNNXBMFYSA-N 449.379 4.384 30 50 IIEA COc1ccc([C@](C#N)(CCCN2CCN(C(=O)c3ccccc3)CC2)C(C)C)cc1OC 25761256 JHTFVXYZUHSBMX-MHZLTWQESA-N 449.595 4.359 30 50 IIEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccs3)ccc2O1 8383491 BCKMJNNFKZTVJX-LHSJRXKWSA-N 432.501 4.245 30 50 IIEA O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(C(=O)C#Cc2ccccc2)CC1 11951132 KYJOEIGYHBTQAD-UHFFFAOYSA-N 447.926 4.396 30 50 IIEA C=C(C)[C@@H]1CC=C(CN2CCC(Oc3cc(OC)ccc3C(=O)NCCOC)CC2)CC1 12715730 AACSUCVUEFINAF-OAQYLSRUSA-N 442.600 4.217 30 50 IIEA CNC(=O)C[C@@H]1S/C(=N/c2ccccc2Cl)N(Cc2ccc(F)c(Cl)c2)C1=O 1875257854 NTFZTVDQTBFJQJ-UAFKWENTSA-N 440.327 4.400 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 19646157 TZHGUUBLMCBPHE-RUZDIDTESA-N 447.531 4.458 30 50 IIEA N#CC1(C#N)[C@@H](c2ccc(Br)cc2)O[C@@]23CCCCC[C@H]2[C@@]1(C#N)C(=N)O3 245309119 BHVNHOIIUNPGEL-ACZWYYKOSA-N 425.286 4.348 30 50 IIEA C=C(C)COc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1 253395324 AJWCJSBTONWXII-KRWDZBQOSA-N 434.444 4.406 30 50 IIEA biogenic CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 9861216 IWYXTTONQQMKTI-HSZRJFAPSA-N 445.519 4.361 30 50 IIEA C=C(Cl)CSc1nnc(CNC(=O)c2sccc2C)n1-c1ccc(OC)cc1 14997700 OASSCWNMGTXIQQ-UHFFFAOYSA-N 434.974 4.420 30 50 IIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1cccc(OC)c1OC 170615240 XHGTYVDXGACGAX-NZQKXSOJSA-N 440.492 4.040 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 252428641 RVDYFDAXNLKYJU-LEEMQABCSA-N 426.394 4.352 30 50 IIEA O=C(C[C@H]1S/C(=N\c2ccccc2F)N([C@@H]2C[C@H]2C2CC2)C1=O)NCc1ccccc1 1875262970 XOSRNVGIXMNWOB-PVVOPWRBSA-N 437.540 4.262 30 50 IIEA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1ccc(C#CC(C)(C)O)o1 12373334 ICLVZGOOZZVLDS-UHFFFAOYSA-N 442.987 4.082 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 17095147 WUKGXIZBLAALJT-ZBFHGGJFSA-N 426.856 4.261 30 50 IIEA COc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1OC(C)=O 239173772 OQGIJTRPWWJJSD-UHFFFAOYSA-N 437.308 4.357 30 50 IIEA CCCCCCCC[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 252462111 PTQQAVJCCKDSHB-LGVNKQIKSA-N 439.664 4.430 30 50 IIEA biogenic CNC(=O)C[C@H]1S/C(=N\c2cc(C)ccc2C)N(Cc2cccc3cccnc23)C1=O 1875252080 ARZQZUYXUCWSKG-XFMXRJAISA-N 432.549 4.119 30 50 IIEA C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 6027471 OIOOIXIGQSIAPB-IWIPYMOSSA-N 427.913 4.295 30 50 IIEA C[C@@H](C1CC1)N1C(=O)[C@@H](CC(=O)NCC(F)(F)F)S/C1=N\c1ccccc1Cl 1875265367 UFKIZHXFYFRCQP-HLTOGDIJSA-N 433.883 4.139 30 50 IIEA 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)CCc1ccccc1 43772348 GKTGBSHVNAVDCL-DCIAGQPVSA-N 428.569 4.171 30 50 IIEA in-vitro COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O 9559976 PCDHBLFDPARJFZ-NWDGAFQWSA-N 448.338 4.229 30 50 IIEA COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)ccc1OC(C)C 13568617 XIHFYSPSSKUOCR-MSOLQXFVSA-N 449.503 4.215 30 50 IIEA CCCCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 15857433 RPQLMGQEMOJPLI-UDIPQKBFSA-N 438.553 4.124 30 50 IIEA COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)C)n2)cc1OC 663403 XTIHZLGVFKFNRF-UHFFFAOYSA-N 439.459 4.273 30 50 IIEA COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCOCC3)c2C#N)cc1 709589 LWMZPVQVYHUQOI-UHFFFAOYSA-N 445.544 4.247 30 50 IIEA C=CCOc1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1 2849527 RZXJPVUSUWQYOT-BOPFTXTBSA-N 431.229 4.201 30 50 IIEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 239038658 DQEWPBQEJQQZNT-BFOXXBLFSA-N 442.515 4.051 30 50 IIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1O 263585612 KRAVWFWQIXPZIU-MTEVNVADSA-N 444.439 4.467 30 50 IIEA biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1 13451525 PDRCSSJFHPAZHX-QFIPXVFZSA-N 439.508 4.103 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 8857966 KUUCUYPCPMGLTR-HSZRJFAPSA-N 426.472 4.425 30 50 IIEA Cc1ccc(S(=O)(=O)Nc2ccccc2N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 18038218 GMHWFJRMMXRXLI-OUKQBFOZSA-N 436.489 4.333 30 50 IIEA Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc(C)cc(C)n3)C(=O)c3ccccc32)cc1 100571186 CLRORKBFHCKCQC-QOMWVZHYSA-N 449.557 4.452 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccncc2)cc1 1082022 OMWPVKOYPSYAFK-YADARESESA-N 432.520 4.403 30 50 IIEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 2775234 ACAIXZHGKFATEX-OAQYLSRUSA-N 442.512 4.167 30 50 IIEA C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1ccc2ccccc2c1 8397511 VHAXVVYXUOOXJG-KOEQRZSOSA-N 425.496 4.051 30 50 IIEA C=CCN(c1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)S(C)(=O)=O 3017155 RYDPFOURQXWYDA-UHFFFAOYSA-N 436.533 4.470 30 50 IIEA CCSc1nnc(N2C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)s1 12412589 USVPVAALCNVYRZ-CYBMUJFWSA-N 430.511 4.086 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 19804963 NKQPXGYXJYGAEN-SBUREZEXSA-N 448.475 4.138 30 50 IIEA CC(=O)c1cccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c1 100506352 GQWBONGKXBYCDH-LVWGJNHUSA-N 427.420 4.016 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)cc1 217696101 GXSGOOBNBJRLSE-JGVLGKFESA-N 444.439 4.467 30 50 IIEA biogenic COc1ccccc1[C@@H]1CC[C@@H](C)CN1C(=O)N=c1ccn(-c2ccc(F)cc2C#N)[nH]1 2325727407 AOBTYOJXSUZKSP-IERDGZPVSA-N 433.487 4.319 30 50 IIEA N#C[C@H]1CC[C@@H](NC(=O)c2ccc(Oc3ccc(C(=O)N[C@H]4CC[C@@H](C#N)C4)cc3)cc2)C1 2325739575 GAEDKOVKMJFSRU-MTIDIVMFSA-N 442.519 4.323 30 50 IIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9109322 LKELBCVRTDGNPJ-KRWDZBQOSA-N 443.253 4.122 30 50 IIEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(c2ccc(-c3ccccc3OC)nn2)C1 1875250886 OMAQWCNLSQKCHW-LJQANCHMSA-N 430.508 4.328 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1203722 MZIVWFSXKVYNSG-QHCPKHFHSA-N 448.475 4.315 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1ccco1 3622925 KJEWCBUTPOMEKU-UHFFFAOYSA-N 426.498 4.020 30 50 IIEA C=CCn1c(CNC(=O)c2c(OC)cccc2OC)nnc1SCc1cccc(C)c1 12333523 XAUNILDLFVOEIS-UHFFFAOYSA-N 438.553 4.012 30 50 IIEA CCc1cccc(/N=C2\S[C@@H](CC(=O)NCC(F)(F)F)C(=O)N2[C@@H]2C[C@H]2CC)c1 1875264264 YBTOCHFQZZKPKO-QYTHWDQXSA-N 427.492 4.048 30 50 IIEA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC(C)C 679501 MBQJCJWVEBYHQL-MRXNPFEDSA-N 427.364 4.017 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 909615 QHOIAYDASLAWGQ-UHFFFAOYSA-N 429.542 4.393 30 50 IIEA C=CCN(c1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1)S(C)(=O)=O 16248405 XEVCZSMOTKVWEN-UHFFFAOYSA-N 443.750 4.307 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16731181 ZLGGLOQXORIUNU-QFIPXVFZSA-N 448.450 4.016 30 50 IIEA C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)cc21 32593398 DCGHEXRRSKSAEI-UHFFFAOYSA-N 429.476 4.384 30 50 IIEA COc1ccc(-c2cc(=NC(=O)Nc3ccc(Oc4ccc(C#N)cc4)nc3)[nH][nH]2)cc1 1875352309 BCGSVTCHOXCNLT-UHFFFAOYSA-N 426.436 4.210 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1 19761146 OFZGERXMSRETKW-VLIAUNLRSA-N 446.341 4.139 30 50 IIEA biogenic N#CC[C@@H](NC(=O)[C@H]1CC[C@H](C(=O)N[C@H](CC#N)c2ccccc2)CC1)c1ccccc1 2325733502 YFVHWJWSDROICO-MOUTVQLLSA-N 428.536 4.335 30 50 IIEA CCN(CC)c1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 8916461 HMMYVALOEVGGHX-XMMPIXPASA-N 440.584 4.469 30 50 IIEA O=[N+]([O-])C1=C/C(=[N+](/[O-])O)c2ccccc2[C@]12SC1=CC=CC=CC1=[N+]2Cc1ccccc1 13778232 XKCHQQOQCLQNHP-DEOSSOPVSA-N 444.492 4.113 30 50 IIEA O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 15745631 PWYAOHRBMJHBDH-RELWKKBWSA-N 426.226 4.362 30 50 IIEA Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3C#N)CC2)cc1 1875261206 DXZCBWUPZWLEEG-UHFFFAOYSA-N 429.442 4.054 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Cl)OCO2 720002 UFPSIIOJOXIKRI-ZWPURAAJSA-N 440.883 4.300 30 50 IIEA C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 1805023 LKBYZCPLHLVHJA-QFIPXVFZSA-N 425.525 4.427 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 19880565 BITQSYFYGDGYJR-VBKZILBWSA-N 435.442 4.396 30 50 IIEA biogenic O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(Cl)c1 15856351 YYWXPSKNXWFWGG-FLIBITNWSA-N 449.319 4.393 30 50 IIEA CCCOc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 4067872 AZYRPOQLZNAYNG-UZUQRXQVSA-N 425.525 4.166 30 50 IIEA CC(=O)c1ccc(S(=O)(=O)N(C)c2oc(-c3cccc4ccccc34)nc2C#N)cc1 1857798418 GBWZYGRHWVBHNW-UHFFFAOYSA-N 431.473 4.394 30 50 IIEA Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1Cl 15767658 XTRCQTRJCCAWDK-YRDQYSPCSA-N 440.956 4.305 30 50 IIEA C=C(C)COc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1 253395330 AJWCJSBTONWXII-QGZVFWFLSA-N 434.444 4.406 30 50 IIEA biogenic COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(O)c1)C3=O 253405839 INIACRGCTLLWRM-IWEBCOIVSA-N 445.427 4.213 30 50 IIEA biogenic COC(=O)CC1(NC(=O)C(O)=Nc2ccc([C@H](C)/N=C(/O)OC(C)(C)C)cc2)CCCC1 328596608 HVGNUOIROASOEK-HNNXBMFYSA-N 447.532 4.057 30 50 IIEA COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 980606 QBCFYUJNGRUFMV-UHFFFAOYSA-N 431.419 4.314 30 50 IIEA N#Cc1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CCCC2 1807261 RGGRDEGUCMHPHN-UHFFFAOYSA-N 425.564 4.487 30 50 IIEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 2519908 KHFKRBSCJDQTLP-JJIBRWJFSA-N 438.505 4.007 30 50 IIEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1 263586130 QMOJGOLHYGQLEH-VFAFIFLJSA-N 442.423 4.236 30 50 IIEA biogenic Cc1ccc(-c2cc(=NC(=O)Nc3cccc(C(=O)Nc4cccc(C#N)c4)c3)[nH][nH]2)o1 2325875017 DHFFBNPWPCREFP-UHFFFAOYSA-N 426.436 4.168 30 50 IIEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2055384 KBKZQJCENXWYKN-JOCHJYFZSA-N 443.540 4.414 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 6460115 IMXDWVTXOICMNE-HXUWFJFHSA-N 443.883 4.269 30 50 IIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)ccc1OCC(C)C 9046442 CPCFBYHIHBCTLN-QHCPKHFHSA-N 436.552 4.170 30 50 IIEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O 16247278 PIKMNWPZGOMHRH-LDADJPATSA-N 448.573 4.002 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 17095141 HPZYEMOPGVYGKB-DYVFJYSZSA-N 426.856 4.261 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1OC 19831410 ZCJYIMFIXFKLEO-SPLOXXLWSA-N 439.533 4.300 30 50 IIEA O=C(C[C@H]1CC2=C(C[C@@H](c3ccc(F)cc3)CC2=O)NC1=O)Nc1ccc(Cl)cc1 334160969 PUONXUIWGDCQFK-HUUCEWRRSA-N 426.875 4.345 30 50 IIEA N#Cc1cc(Oc2ccc(Cc3nc(-c4cnc(C5CCCC5)[nH]c4=N)no3)cc2)ccn1 1875263539 WVSBIGJFTJDYPI-UHFFFAOYSA-N 439.479 4.247 30 50 IIEA C=CCOc1ccccc1CN1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)NC1CC1 11812937 ADQAATQHWPJPOF-YADHBBJMSA-N 426.557 4.404 30 50 IIEA O=S(=O)(N/N=C\c1c[nH]nc1-c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 32573570 GYUIXPLHODAQDU-NKVSQWTQSA-N 429.716 4.349 30 50 IIEA O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 8920243 IAGWBBJYSXCSSE-JOCHJYFZSA-N 428.444 4.416 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(O)cc1 15724142 HAEBJZVRFFNWGS-WIJYMUHASA-N 435.476 4.015 30 50 IIEA COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]2C(C)C)cc(OC)c1OC 252694360 JOMAEHBZUXNYRX-FJCMKQBXSA-N 448.556 4.159 30 50 IIEA biogenic CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 2083516 SUBHLCCFBLMMBJ-DEOSSOPVSA-N 447.487 4.005 30 50 IIEA N#Cc1cc(S(=O)(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)ccc1Cl 328594213 ZJUFOCARDDDNGD-AWEZNQCLSA-N 433.942 4.196 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 2083607 KTEGRANAJCFQMT-VWLOTQADSA-N 446.547 4.343 30 50 IIEA N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 245310990 KYALBPLGYULVJR-VSKRKVRLSA-N 429.863 4.263 30 50 IIEA C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 11616817 OPAHEYNNJWPQPX-FPTDNZKUSA-N 437.475 4.243 30 50 IIEA in-vitro C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O 13774020 MKULYBRWXCBZOC-AQTBWJFISA-N 448.573 4.002 30 50 IIEA CCCCCCCC[S@](=O)[C@H]1CS(=O)(=O)C[C@H]1[S@@](=O)CCCCCCCC 195814693 GJEMEMLEWOKQCH-RXJAJXMTSA-N 440.737 4.370 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2ccc(O)cc2)o1 799377 LWHCFIGCJRCNEK-MRXNPFEDSA-N 425.466 4.051 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1 847626 MNAXFJBFQRHXEA-KOSHJBKYSA-N 433.504 4.238 30 50 IIEA Cc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)cc2)cc1 1108654 QVLDFZGQHOSFJK-QFIPXVFZSA-N 428.492 4.464 30 50 IIEA COc1ccc(N/N=C(/C(=O)c2ccc(Br)cc2)C(=O)C(F)(F)F)cc1 2283628 ZQVDNBHWHFCYCO-UCQKPKSFSA-N 429.192 4.240 30 50 IIEA CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccccc1[N+](=O)[O-] 16346280 KGRZPSFVZWOUJN-INIZCTEOSA-N 440.525 4.381 30 50 IIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 91323630 GYIBKHZPQXQFPJ-HXUWFJFHSA-N 439.874 4.344 30 50 IIEA C[C@@H](C(=O)NCc1csc(NC(=O)[C@H](C)c2cccc(C#N)c2)n1)c1cccc(C#N)c1 486342842 KSJZQTHGXDIMFC-HZPDHXFCSA-N 443.532 4.049 30 50 IIEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 844235 PXTBMQHHNHQJBP-QHCPKHFHSA-N 432.476 4.349 30 50 IIEA COc1ccc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1Br 1022960 JRERFUPTLZLBCI-BHGWPJFGSA-N 435.277 4.340 30 50 IIEA COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCCCC(=O)O 6459048 JKAGVJUJHAIVEW-OAQYLSRUSA-N 441.455 4.058 30 50 IIEA C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCn1cc([N+](=O)[O-])cn1 17095917 ARDUKZXSEDOWNH-UHFFFAOYSA-N 428.518 4.195 30 50 IIEA Cc1cc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)C3CCCCCC3)CC2)cc(C)c1C#N 2332238791 LPDBHXNEVKMJEH-WJOKGBTCSA-N 443.613 4.375 30 50 IIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 2190627 RKCDYEZROCSWSM-HXUWFJFHSA-N 448.357 4.387 30 50 IIEA C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1 2501866 PHRSQZZPVYWUJA-KRWDZBQOSA-N 439.518 4.256 30 50 IIEA O=C(C[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)c(Cl)c1 15767760 DCHVGLNMLANBGA-UJHWAJGWSA-N 427.338 4.005 30 50 IIEA CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 19315164 HOOZNEUIJGXLML-IBGZPJMESA-N 448.313 4.097 30 50 IIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 22146443 GQHBVTNFFRXCFK-HXUWFJFHSA-N 439.874 4.344 30 50 IIEA COc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 815921 DMSMRXOEXRTUAE-HSZRJFAPSA-N 438.568 4.320 30 50 IIEA C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O 1167027 QWLYFWNDPQRYQG-DHDCSXOGSA-N 433.239 4.287 30 50 IIEA COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)ccc1OC(C)C 13568614 XIHFYSPSSKUOCR-ZWKOTPCHSA-N 449.503 4.215 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 19885546 NCIIIJQQKGLWHB-LJQANCHMSA-N 449.334 4.142 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 245226572 DAPMSDRZMYYKSJ-XFKOZUBDSA-N 429.907 4.484 30 50 IIEA N#Cc1c(NC(=O)COc2ccc(C(=O)NCc3ccccc3)cc2)sc2c1CCC2 941387 DPFOLPVSTDPXTP-UHFFFAOYSA-N 431.517 4.056 30 50 IIEA C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F 1485935 DDFOUSQFMYRUQK-RCDICMHDSA-N 437.475 4.243 30 50 IIEA fda C=CCc1ccccc1OCCOc1c(Cl)cc(/C=N/n2cnnc2)cc1OCC 2964247 MAONGCXSAKVVFT-VULFUBBASA-N 426.904 4.399 30 50 IIEA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)cc1OC 8415115 DVEDTBXKCBQTTJ-HSZRJFAPSA-N 436.483 4.450 30 50 IIEA COCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)cc1 9662076 VWLXWRDIXRVKAR-LJQANCHMSA-N 441.867 4.320 30 50 IIEA C/C(=N\N=C1/N=C(O)[C@H](CC(=O)Nc2ccccc2C)S1)c1ccc([N+](=O)[O-])cc1 10489261 NPVIEMWTPJQYOQ-WQGFDPGOSA-N 425.470 4.084 30 50 IIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OC 2190448 SLFQAFXGCXYBKL-LJQANCHMSA-N 434.330 4.379 30 50 IIEA COc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 5918433 VLIYKYQRZCSYSL-HSZRJFAPSA-N 436.483 4.450 30 50 IIEA C=CCc1cc(/C=C2\C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc(OC)c1O 8915868 ONCHNNUMFXZIGU-JGKMOTJLSA-N 438.534 4.053 30 50 IIEA C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)cc1 2812798 LRNQQCVJQASFIH-ZHZULCJRSA-N 435.476 4.146 30 50 IIEA COc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(OC)c1O 252429447 QLYKQFVGAXSKPX-UHFFFAOYSA-N 425.297 4.146 30 50 IIEA CNC(=O)C[C@H]1S/C(=N/c2ccccc2Cl)N(Cc2ccc(F)c(Cl)c2)C1=O 1875257853 NTFZTVDQTBFJQJ-KGWRKDBXSA-N 440.327 4.400 30 50 IIEA C=CCN(CC=C)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc12 1194689 IJUIYQVVBRSMLX-UHFFFAOYSA-N 432.501 4.003 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 245226736 JRTKRFFENADNHW-ZQBYVPRXSA-N 432.907 4.306 30 50 IIEA O=C(O)[C@@H](Cc1c[nH]c2cccnc12)/N=C(/O)OCC1c2ccccc2-c2ccccc21 328599040 PXSDGRSMKHSXAY-JOCHJYFZSA-N 427.460 4.302 30 50 IIEA COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1 1857799304 VYZVRSAKTLMQMO-VXKWHMMOSA-N 430.508 4.161 30 50 IIEA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 55153125 RHUUTPZJFVIJKQ-RUZDIDTESA-N 425.594 4.259 30 50 IIEA COc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N([C@@H]2C[C@H]2C2CC2)C1=O 1875262963 CZUKJOARFDGKBG-DLYQSFIESA-N 435.549 4.454 30 50 IIEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccccc1 252428438 DQEWPBQEJQQZNT-RPPAUIFGSA-N 442.515 4.051 30 50 IIEA CCCCCCCCCC(=O)N[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl 100701891 QFQMIHSQRNTTHU-HNNXBMFYSA-N 446.872 4.146 30 50 IIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 169693460 ZRTJEUJHCCMWOX-STJTYLQHSA-N 445.943 4.295 30 50 IIEA C#CCCC1(CCC(=O)NCc2ccc(NC(=O)CCCOc3ccccc3)cc2)N=N1 2325894661 GVIPUAFOHVMMPT-UHFFFAOYSA-N 432.524 4.456 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1 847602 JMPZAHWPFZRPSH-HOYKHHGWSA-N 433.504 4.326 30 50 IIEA C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC 2968930 JWYSYKLGTVULKZ-MHWRWJLKSA-N 440.883 4.197 30 50 IIEA C=CCn1c(-c2ccc(Cl)cc2Cl)nn(CN2CCC3(CC2)OCCO3)c1=S 16138488 WVCNXZIVSQVYSO-UHFFFAOYSA-N 441.384 4.370 30 50 IIEA COC(=O)c1cc(Br)cc(/C(O)=N/[C@@H](C)c2ccc(N3CCOCC3)cc2)c1 328594186 XSXUOYXZPNCMMW-AWEZNQCLSA-N 447.329 4.138 30 50 IIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1cc(OC)ccc1OC 170619959 OUOOMVUXUAAODH-RDPSFJRHSA-N 440.492 4.040 30 50 IIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccco2)nc1C 8740676 NZFOJNGAEFTIAK-AWEZNQCLSA-N 444.490 4.066 30 50 IIEA C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl 9260070 NYYIIMLZJSMMQK-YBEGLDIGSA-N 443.286 4.234 30 50 IIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 677266 FQTJERKGIHSWRH-UHFFFAOYSA-N 448.972 4.337 30 50 IIEA C=C(C)Cn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3 1114216 NZIJCDUODLWQSL-UHFFFAOYSA-N 439.606 4.321 30 50 IIEA CCCCN1C(=O)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2870632 UGWZANWSEXADIR-OAQYLSRUSA-N 428.495 4.270 30 50 IIEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1OC)Nc1ccccc1-2 3002178 BLNPSGBMHPBQLD-FQEVSTJZSA-N 438.509 4.346 30 50 IIEA C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1 15919352 FBTKIGVYWIEJFA-JOCHJYFZSA-N 447.491 4.018 30 50 IIEA C#CCCC1(CCC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(Br)cc2)N=N1 2325894738 LGZXCWURKULRLW-LJQANCHMSA-N 426.318 4.002 30 50 IIEA COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC 19633963 YACXYTZXAXBETO-NRFANRHFSA-N 441.524 4.166 30 50 IIEA CC1=C(C(=O)Nc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 101058047 CGVSBGOKHGINMN-QHCPKHFHSA-N 426.472 4.400 30 50 IIEA CCOc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4067862 LSYYKARBUHEXHS-GAJHUEQPSA-N 439.552 4.412 30 50 IIEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2ccccc2c1 20029024 YYTLTLVUENNVMP-UPNLOYSTSA-N 433.504 4.016 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1 1077069 CFJAGLZLPFNTPZ-UHFFFAOYSA-N 449.580 4.258 30 50 IIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 8996191 BQJNVCMBXBUQDC-QHCPKHFHSA-N 444.487 4.267 30 50 IIEA CCCCCCCC[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 252462110 PTQQAVJCCKDSHB-HHDKBLSJSA-N 439.664 4.430 30 50 IIEA biogenic COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc([N+](=O)[O-])c1 856622 YTUPVSGJHZRDSH-OAQYLSRUSA-N 430.416 4.386 30 50 IIEA O=C(C[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)cc1Cl 15767485 SQGXTYYDIGUEIC-UJHWAJGWSA-N 427.338 4.005 30 50 IIEA COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc(Br)c1O 1478758 UNTCWCJDADVZLB-UFWORHAWSA-N 439.722 4.246 30 50 IIEA C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)c2C#N)C1 3621120 KEBQSBBHQQVYRG-OAHLLOKOSA-N 443.594 4.171 30 50 IIEA Cc1cc(C)nc(N/C(=N\C(=S)Nc2cccc(Cl)c2C)NCc2cccnc2)n1 8776552 NFAAWDYSPQEQCO-UHFFFAOYSA-N 439.976 4.405 30 50 IIEA COc1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1OC 19771356 XDBDAVGZXUSRPG-VFCFBJKWSA-N 445.563 4.454 30 50 IIEA COc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 6459028 LHMBYMXCGFUSMW-DKUDOZJNSA-N 449.503 4.318 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(F)cc1 9010540 BGNDYJPZHOBKRQ-VOCPSOEZSA-N 437.467 4.449 30 50 IIEA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1ccc(C#CC(C)(C)O)o1 12197884 GMTVNNMWFBBJAK-HXUWFJFHSA-N 431.536 4.340 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1438564 WISJLPWXSFFVDK-QMHKHESXSA-N 448.475 4.138 30 50 IIEA Cc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 16225403 PLNXGAUVZFFSJP-LDTBHDFISA-N 437.455 4.129 30 50 IIEA O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 22109184 KBJQYJXENRXHHP-JXMROGBWSA-N 428.576 4.205 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(OC)c1 2843808 DQGGKRJCWSUKHC-QMHKHESXSA-N 437.492 4.222 30 50 IIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc(OC)c1O 253414701 YHALNOBSVNJECD-HNIBHBHRSA-N 434.400 4.060 30 50 IIEA biogenic C=C1C[C@H]2[C@H](CC[C@@]3(C)[C@@H]2CC[C@]3(OC(C)=O)C(=O)COC(C)=O)[C@@]2(C)CCC(=O)C=C12 1772492075 NDWXMYIKFODOCL-YIJUDUOESA-N 442.552 4.119 30 50 IIEA CCCN1C/C(=C\c2ccc(OC)cc2OC)C(=O)/C(=C/c2ccc(OC)cc2OC)C1 19301143 KDWHIXXRVZFGKT-ZIOPAAQOSA-N 437.536 4.483 30 50 IIEA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3ccc(C#CC(C)(C)O)s3)C2)cc1 11753630 YKQDVSLPDHMZTB-QFIPXVFZSA-N 440.653 4.266 30 50 IIEA COc1cc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 8413864 RUVLGXFMGDWFQE-QHCPKHFHSA-N 447.535 4.347 30 50 IIEA CC(=O)C1=C(C)Nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2[C@H]1c1cccnc1 12384913 FTHCJUPMUDJIPA-KRWDZBQOSA-N 434.477 4.285 30 50 IIEA CCOC(=O)c1cc(C(F)(F)F)sc1N/C(O)=N/C[C@H](O)c1ccccc1OC 328596173 VWIKCIPZDJCPGC-LBPRGKRZSA-N 432.420 4.012 30 50 IIEA C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O 1152550 VXBITBDAOYGEIQ-WQRHYEAKSA-N 428.853 4.497 30 50 IIEA CCCCC(=O)N[C@@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OCC)C(F)(F)F 2050540 KJNMVACUDHDZOI-GOSISDBHSA-N 431.480 4.039 30 50 IIEA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)C#Cc2ccccc2)CC1 11998562 OTNKNGCLEWNTKJ-UHFFFAOYSA-N 443.465 4.472 30 50 IIEA COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)ccc1OC(C)C 13568616 XIHFYSPSSKUOCR-ROUUACIJSA-N 449.503 4.215 30 50 IIEA COc1cc(OC)c(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c(OC)c1 9319588 GYGATHZNYBYRHT-ZVBGSRNCSA-N 439.324 4.449 30 50 IIEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 19884168 CFRFEQZUOXZHKJ-SFHVURJKSA-N 437.298 4.272 30 50 IIEA CCC(=O)NC(=S)Nc1nc(C)c(C(=O)/C=C/c2cccc(Br)c2)s1 25585566 CUUFRSJYLQMOLW-BQYQJAHWSA-N 438.372 4.333 30 50 IIEA C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O 39066223 ZJRPDIPXWGIHRB-HVVPNVAPSA-N 440.492 4.277 30 50 IIEA biogenic C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2 14530728 LDZATZUPXHITTD-LJQANCHMSA-N 447.608 4.076 30 50 IIEA COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Br)c1OCc1ccccc1 15931118 DAHRMHRXBRKJKZ-IBGZPJMESA-N 445.313 4.254 30 50 IIEA C[C@@H]1CCc2c(sc(NC(=O)CN(Cc3cccs3)C[C@H]3CCCO3)c2C#N)C1 248338213 RBMWWRGGIGRHGI-HZPDHXFCSA-N 429.611 4.426 30 50 IIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 1775976384 LQKGEXYAACLKAT-NHCUHLMSSA-N 430.957 4.445 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 1438599 CQOCVPBYXNVPDE-HJPURHCSSA-N 448.475 4.138 30 50 IIEA C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Cl)cc1 2881575 XMQLSSULHLPDAC-UHFFFAOYSA-N 446.985 4.127 30 50 IIEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(O)c32)cc(OC)c1OC 18024481 WXILBAYRUZTJSO-OAHLLOKOSA-N 443.525 4.071 30 50 IIEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccccc1 252428436 DQEWPBQEJQQZNT-QHTRGQOLSA-N 442.515 4.051 30 50 IIEA c1ccc([C@H]2C[C@H](NC(=NCCc3ccc4c(c3)OCO4)NCCc3ccccn3)C2)cc1 2325826506 CUWFGSZDPLEULA-HCGLCNNCSA-N 442.563 4.077 30 50 IIEA COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1C#N 6428972 PUAARYYZXNMDHO-UHFFFAOYSA-N 431.517 4.370 30 50 IIEA COc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1COc1cccc(Cl)c1 32573562 QDTBXTAXNKRLMO-UCQKPKSFSA-N 430.913 4.240 30 50 IIEA Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)cc3)cc2)n1 100114429 GVEQZWALRIJMGY-QXMHVHEDSA-N 442.928 4.356 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 8996512 FZKGSOYTPBXNSO-JOCHJYFZSA-N 429.476 4.042 30 50 IIEA CCCCN(CCCC)CCCNC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]21 253488101 XACOJSKEQRDALU-PZRROBCLSA-N 434.665 4.395 30 50 IIEA O=C(O)c1ccc(N2CCC(/N=C(/O)OCC3c4ccccc4-c4ccccc43)CC2)nc1 328591277 CWUQJGOXNPUAFC-UHFFFAOYSA-N 443.503 4.492 30 50 IIEA CC1(C)CC(=O)C2=C(C1)NC(SCC#N)=C(C(=O)O)[C@H]2c1ccc(Br)cc1 2049513531 SVQOHLACNXWMKB-HNNXBMFYSA-N 447.354 4.332 30 50 IIEA COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 996251 VVFUWBXUNBRXBU-VWLOTQADSA-N 447.531 4.458 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 2057144 XHFJFFJVNVBXJA-IBGZPJMESA-N 448.357 4.243 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2)cc1 16732244 YFBMVJKYTPNDEX-QHCPKHFHSA-N 426.472 4.425 30 50 IIEA Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)ccc1OC(C)C 13451574 XEKZZNYKWXMWMX-HSZRJFAPSA-N 443.503 4.351 30 50 IIEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)cc1 12744993 YVZTWGJPRUEHLC-QFIPXVFZSA-N 435.474 4.080 30 50 IIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1C 13131041 PLVZTTYANIEOSI-QFIPXVFZSA-N 438.524 4.184 30 50 IIEA N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 230037859 KYALBPLGYULVJR-BDTNDASRSA-N 429.863 4.263 30 50 IIEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCC(c4nc5ccccc5o4)CC3)o2)cc1 1857799300 VWRUKNKCBRSVHZ-UHFFFAOYSA-N 448.504 4.231 30 50 IIEA COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 6459030 VTLLDAOHJMUHSG-OAQYLSRUSA-N 441.455 4.058 30 50 IIEA COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)ccc1OC(C)C 13568615 XIHFYSPSSKUOCR-QZTJIDSGSA-N 449.503 4.215 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 19885484 WVQKXNOVPSVHPD-HSZRJFAPSA-N 434.536 4.008 30 50 IIEA CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@@H]1[C@H]2C 244564025 CLEXYFLHGFJONT-DMFIJYMESA-N 425.613 4.181 30 50 IIEA biogenic,in-vitro C[N+](C)(CC(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)Nc1cccc(C(F)(F)F)c1 1761748 YXFFXVOWPKYLNW-UHFFFAOYSA-O 448.387 4.378 30 50 IIEA C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1 16675756 ACGYUVHJNLYJQM-IMQYADFFSA-N 435.336 4.307 30 50 IIEA C=CCOc1ccccc1C=c1sc2nc(-c3ccc(OCCCC)cc3)nn2c1=O 254340602 BMHJRPVMWAIPTJ-UHFFFAOYSA-N 433.533 4.109 30 50 IIEA CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OCc1ccccc1 959048 KOWNVXHQOFMTIS-HXUWFJFHSA-N 439.313 4.498 30 50 IIEA COc1cc(OC)c(OC)cc1C=Nn1c(S)nnc1-c1ccc(C(C)(C)C)cc1 2353647 BZFLGUIMOSSAFP-UHFFFAOYSA-N 426.542 4.439 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1ccncc1 2671033 CTAXBZIMPIMGBM-UHFFFAOYSA-N 435.431 4.156 30 50 IIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)nc1C 8742948 PKAZIAHPLWQDEA-KRWDZBQOSA-N 434.473 4.021 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2ccccc2c1 35880487 YYTLTLVUENNVMP-ZFGLAFRWSA-N 433.504 4.016 30 50 IIEA CCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 230001490 RXLSFDMXVKXKLR-CDVBAKLBSA-N 441.609 4.420 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 13563398 MDEKALWZJDTHQG-OAQYLSRUSA-N 442.943 4.187 30 50 IIEA Cc1cc(N2CCN(CC#N)CC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21150403 POEZSNZRLSIIEE-UHFFFAOYSA-N 434.853 4.023 30 50 IIEA CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1cccc(C(=O)O)c1 100527859 XXKWZNSXYQAICN-JJIBRWJFSA-N 439.884 4.352 30 50 IIEA C=CCC(O)(CC=C)CNC(=O)C1CCN(c2nc(C)c3cc(C(C)C)ccc3n2)CC1 12149533 ITGLFULYBAEFPB-UHFFFAOYSA-N 436.600 4.278 30 50 IIEA COc1cc(OC)c(OC)cc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 239128774 KTQQZIDFOMMUNZ-UHFFFAOYSA-N 443.547 4.434 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1097805 ARQRRBMRABKRAX-NRFANRHFSA-N 429.432 4.077 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2cccc(F)c2)cc1 13372605 AWLBXPANSBVZRS-NRFANRHFSA-N 425.456 4.357 30 50 IIEA CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8740604 XMOFZXZVSBXBKJ-HXUWFJFHSA-N 437.521 4.012 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 19629957 BIFSILTYBYLFQP-SYJLOODJSA-N 439.533 4.425 30 50 IIEA C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CCC3 630235 HPFFNOVPLQCMKI-UHFFFAOYSA-N 439.562 4.066 30 50 IIEA C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Br)c1 8834538 OPADFDHNNFTZKN-UHFFFAOYSA-N 432.281 4.232 30 50 IIEA C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC 9260073 WCOHKUAEAMHCNY-BOPFTXTBSA-N 440.883 4.142 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 19880603 QJVSFCMMEBGVQV-HSZRJFAPSA-N 432.520 4.308 30 50 IIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 1004063 ALROXAIVBFKJAY-UHFFFAOYSA-N 435.343 4.064 30 50 IIEA COc1cccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c1OC 4075340 ZCENSOIDKONUBO-JOCHJYFZSA-N 433.508 4.014 30 50 IIEA COc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(OC)c1OC 252429524 ZMGAKDNEULERDJ-UHFFFAOYSA-N 439.324 4.449 30 50 IIEA COc1ccc([C@H]2C[C@@H]2c2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1 1857799305 VYZVRSAKTLMQMO-YADHBBJMSA-N 430.508 4.161 30 50 IIEA CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1 2531275 YHRMYCKNDWKWOQ-UFFVCSGVSA-N 440.750 4.140 30 50 IIEA O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NCc1ccncc1 21722075 CYFUMTVEHWXQHS-VWLOTQADSA-N 444.560 4.440 30 50 IIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1C 22275944 NOZKXSAZNLUZQI-JOCHJYFZSA-N 440.515 4.063 30 50 IIEA C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1 100515862 ACGYUVHJNLYJQM-BRUSPLQXSA-N 435.336 4.307 30 50 IIEA COc1cc(OC)c(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1 245312325 UGJGOBPMAKVXOI-UHFFFAOYSA-N 443.547 4.434 30 50 IIEA Cc1cccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)c1C 17195041 ZTRYIOARRQMXQS-NXVVXOECSA-N 428.311 4.280 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 19880606 QJVSFCMMEBGVQV-QHCPKHFHSA-N 432.520 4.308 30 50 IIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1 1004082 HCGDGMDDLNMDPY-UHFFFAOYSA-N 434.945 4.029 30 50 IIEA COc1cc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)ccc1OC(C)=O 16996377 WSQBVURNQWKGJC-WSDLNYQXSA-N 426.498 4.211 30 50 IIEA O=C(/C(=N\Nc1ccccc1)Sc1nnc(-c2cccnc2)o1)c1ccc([N+](=O)[O-])cc1 19898204 CCKIVMVPAOXMHQ-LKUDQCMESA-N 446.448 4.440 30 50 IIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2775766 YAMIDXQFLFQBPD-NRFANRHFSA-N 442.512 4.169 30 50 IIEA CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cccc(Br)c1 1121093 CFENGHJPJJQXTH-CQSZACIVSA-N 432.343 4.209 30 50 IIEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 9374857 WPPXOBJNHVZTKO-OAQYLSRUSA-N 430.416 4.386 30 50 IIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccncc3)CC(=O)O4)C2=O)c1OC 218108211 FORQLRJDVPBJAB-BRLDDBHUSA-N 429.428 4.156 30 50 IIEA biogenic CCOC(=O)/C(=C\NCc1ccccc1)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl 100205944 TYIHDBIQDVFYHV-RAXLEYEMSA-N 441.242 4.460 30 50 IIEA C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(OC)cc1 996846 CNSMNVKZSMPCEJ-KHUIZHDGSA-N 437.521 4.044 30 50 IIEA CCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC 15799991 ZPLLKXYKHVGEPX-ZROIWOOFSA-N 449.244 4.043 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 19790784 WWRPFAJZFVCPJI-XMMPIXPASA-N 433.504 4.415 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC 1198832 HZZPTSVJNKWOJA-QHCPKHFHSA-N 429.472 4.482 30 50 IIEA COC(=O)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 1220240 HHLDUIHZYGCINJ-XMMPIXPASA-N 445.515 4.227 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1 6460075 FSXUYOCUIRPQBM-HXUWFJFHSA-N 429.419 4.188 30 50 IIEA Brc1ccc2[nH]cc(/C=N/Nc3ccc4nnc(-c5ccccc5)n4n3)c2c1 12377069 GJJVEWSGLUIQGU-FSJBWODESA-N 432.285 4.481 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 19939339 PHOAYKUXPTWHLT-JOCHJYFZSA-N 436.552 4.133 30 50 IIEA CN1CCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)c2cc(-c3ccc(C#N)s3)ccc21 2325723474 CDBUUURJUSVYLP-UHFFFAOYSA-N 446.507 4.407 30 50 IIEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1Cl 15767654 XTRCQTRJCCAWDK-FIKCODCVSA-N 440.956 4.305 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2F)cc1 16730592 YSSAZSSLXGFXFK-OAQYLSRUSA-N 425.456 4.005 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 8996511 FZKGSOYTPBXNSO-QFIPXVFZSA-N 429.476 4.042 30 50 IIEA COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(C)cc1 2506460 KFMLZUJCCVNXPD-BUVRLJJBSA-N 425.554 4.354 30 50 IIEA COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19760804 QQFHGFSWXHMKNR-GCJKJVERSA-N 425.525 4.021 30 50 IIEA CC1=C2C(=O)[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 33838185 CLEXYFLHGFJONT-FVEVCPIGSA-N 425.613 4.181 30 50 IIEA in-vitro COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1C 4767601 KZQOYWLHGVKXBW-GJULWVSJSA-N 437.536 4.094 30 50 IIEA CNC(=O)C[C@@H]1S/C(=N\c2cc(C)ccc2C)N(Cc2cccc3cccnc23)C1=O 1875252079 ARZQZUYXUCWSKG-VUFATCQFSA-N 432.549 4.119 30 50 IIEA C#CCN1C(=O)[C@](O)(CC(=O)c2cccc3ccccc23)c2cc(Br)ccc21 1077851 TXZIXWZTGLTIDA-QHCPKHFHSA-N 434.289 4.043 30 50 IIEA C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)c2C#N)C1 3621116 KEBQSBBHQQVYRG-HNNXBMFYSA-N 443.594 4.171 30 50 IIEA COc1ccc(CN2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCC4)CC2)cc1 19708515 NNLOJQWSTKUPGW-UHFFFAOYSA-N 437.547 4.179 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C 24116250 QBYHSEIRQGQYSA-HSZRJFAPSA-N 434.536 4.008 30 50 IIEA CCC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)(C(=O)OC)C(F)(F)F 2191724 XZKIUYITRVHPBQ-JEOXALJRSA-N 445.507 4.140 30 50 IIEA COC1(C/N=C(/O)c2ccccc2CC2CCN(C(=O)OC(C)(C)C)CC2)CCOCC1 328593446 QGDTXPDUTGDYNX-UHFFFAOYSA-N 446.588 4.376 30 50 IIEA C#CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O 1154974 VUTYHXAFFJWFHR-FYJGNVAPSA-N 429.501 4.258 30 50 IIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc(OC)c1OC 9318196 ONJGOEMODKFETJ-AWQFTUOYSA-N 449.876 4.077 30 50 IIEA C=CCSc1nnc(N2C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)s1 12363653 HNRGSSPSKXLFDA-CQSZACIVSA-N 442.522 4.252 30 50 IIEA COc1ccc(CCCC(=O)Nc2c(C#N)c(SC)nn2-c2ccccc2)cc1OC 1351225078 ZTAZVDNJPWXJDV-UHFFFAOYSA-N 436.537 4.444 30 50 IIEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 16247075 FSCBCPLIORIVAR-RBBKRZOGSA-N 439.483 4.372 30 50 IIEA CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc1OC 16677242 UBECLZNRVVYWIX-QFIPXVFZSA-N 445.581 4.358 30 50 IIEA Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCCN2CCOCC2)cc1 20463801 MDFAKMKYFNNXNO-UHFFFAOYSA-N 439.563 4.311 30 50 IIEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 252428437 DQEWPBQEJQQZNT-RGKNATCNSA-N 442.515 4.051 30 50 IIEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 836376 CASYEOORWWSNSQ-MRXNPFEDSA-N 441.852 4.488 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16731184 ZLGGLOQXORIUNU-JOCHJYFZSA-N 448.450 4.016 30 50 IIEA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 55153586 CMTNLHALUZTZAX-RUZDIDTESA-N 443.584 4.398 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1118532 QWMDKCDBIFSBFN-OAQYLSRUSA-N 448.431 4.365 30 50 IIEA COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCCC(C)C)[nH]c(=O)c21 5563224 IXFQGPNPACMFTM-SFHVURJKSA-N 425.554 4.481 30 50 IIEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 8837839 WSCRJBWIGYJKLQ-IEBWSBKVSA-N 442.855 4.006 30 50 IIEA CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc(Br)c1 16286411 LVJZTGOUPVSNLF-CQSZACIVSA-N 446.370 4.455 30 50 IIEA Cc1ccc(-c2nc3cc(F)ccc3n2C(C)C)cc1NC(=O)Cn1ncc(C#N)c1N 1875333423 TWGZGYQDHNKKBU-UHFFFAOYSA-N 431.475 4.021 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 8905033 BRPRMOSTARAHRK-QUCCMNQESA-N 427.884 4.106 30 50 IIEA COC(=O)/C=C1/O[C@@](C)(OC)O[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@@]12C 1248511708 KCQHQCDHFVGNMK-OZKDMJDOSA-N 430.541 4.291 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc3c(c2)OCO3)cc1 781118 WXVOTCNRVBGIOI-DEOSSOPVSA-N 447.487 4.135 30 50 IIEA C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccnc1 720466 ATFYCSZULDPJLJ-UHFFFAOYSA-N 430.331 4.019 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2Cl)cc1 245226563 COQFUICHZXAQKY-UCHKQQSZSA-N 432.907 4.306 30 50 IIEA C/C(=N\Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1)c1cccc(OCCN(C)C)c1 1875258010 GGJHYJSPOOGPRR-WKULSOCRSA-N 444.461 4.334 30 50 IIEA C=CCSc1nnc(N2C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)s1 12363651 HNRGSSPSKXLFDA-AWEZNQCLSA-N 442.522 4.252 30 50 IIEA CC(=O)C1=C(C)Nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2[C@@H]1c1cccnc1 12384914 FTHCJUPMUDJIPA-QGZVFWFLSA-N 434.477 4.285 30 50 IIEA C/C(O)=N/CCN(C(=O)c1oc(Br)cc1C)c1ccc(Br)cn1 328594731 ANEHYPKYFKZZCV-UHFFFAOYSA-N 445.111 4.131 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2nccn2C)cs1 19874559 BWCYWHJEHOJVJI-FQEVSTJZSA-N 443.594 4.305 30 50 IIEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc4c(c2)OCO4)CC(=O)O3)C1=O 263585227 GMWAKFFXUFXOIT-FIJRTHIRSA-N 442.423 4.481 30 50 IIEA biogenic O=C1CCCC2=C1C(c1cc(I)ccc1F)C1=C(CCCC1=O)N2 623289 PVJQEMBHKVRMEG-UHFFFAOYSA-N 437.252 4.131 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 6460134 LUGWDEWBPBKTHL-FQEVSTJZSA-N 429.419 4.188 30 50 IIEA COc1ccccc1C(=O)N1[C@H](C(O)=Nc2ccc3nc(C)nn3c2)C[C@H]2CCCC[C@H]21 328596919 BNKISAPFJHACCD-AHRSYUTCSA-N 433.512 4.108 30 50 IIEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21 1109670 GXARCPXBBBLCSM-QGZVFWFLSA-N 426.719 4.157 30 50 IIEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc1OC 13568516 HNKLLJOFKLPUCW-QUCCMNQESA-N 435.520 4.495 30 50 IIEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 257372841 NIJDYRWVCFKWIL-BHCKCGTFSA-N 445.556 4.297 30 50 IIEA COc1ccc(/C(N)=N/OC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC 6672645 HSLNTVLWZJMGLN-UHFFFAOYSA-N 427.284 4.033 30 50 IIEA CCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 12411303 NHDCJFMLCSDPQW-XDCJIHQESA-N 436.508 4.325 30 50 IIEA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 16264715 XSUVTWJBSGUNIT-NIYFSFCBSA-N 436.515 4.477 30 50 IIEA CCN(CC)c1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 5225680 VZHJVCLSYBHMJI-RDPSFJRHSA-N 438.568 4.223 30 50 IIEA biogenic COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)ccc1O 263585256 GUAZEPXKIYFEMK-MTEVNVADSA-N 444.439 4.467 30 50 IIEA biogenic O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 860880 WWPQPVJDABGFER-IBGZPJMESA-N 435.823 4.426 30 50 IIEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 16713811 YVIYOZBCCMEWIK-QHCPKHFHSA-N 436.552 4.170 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC 847640 YCFFKSUQPBGSCB-OSPHWJPCSA-N 433.504 4.238 30 50 IIEA CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cccc(OC)c2OC)C1=O 6378679 SIRSXDFKWXTFSZ-AQTBWJFISA-N 441.505 4.256 30 50 IIEA C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccoc2C)c1 17097724 QJHFHXMALVKGGP-QRVIBDJDSA-N 431.901 4.196 30 50 IIEA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 25762641 BZRSVVWLTDYTND-HXUWFJFHSA-N 438.325 4.451 30 50 IIEA N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)sc2c1CCCC2 854167 CHDXVPKFCJPHTF-UHFFFAOYSA-N 443.594 4.316 30 50 IIEA Clc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 8872084 OCPDTIBZWQGOHC-YDZHTSKRSA-N 444.326 4.205 30 50 IIEA O=C(C#Cc1ccccc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12835900 BLIXUSAYRZJJAD-RUZDIDTESA-N 434.555 4.097 30 50 IIEA COc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 19770444 JHWHQHUQKBDARZ-ZHRRBRCNSA-N 425.525 4.021 30 50 IIEA biogenic COc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(OCc3ccccc3C#N)cc2)c1 1875258786 SISHXXBVUNMDAU-KRWDZBQOSA-N 430.460 4.330 30 50 IIEA Cc1ccccc1-c1nnn(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 8590802 DWXPGEUTNAZLMQ-HNNXBMFYSA-N 434.569 4.371 30 50 IIEA CCOC(=O)C1=C(C)N/C(=C\c2cc(C)n(-c3cccc(Br)c3)c2C)C1=O 19859121 BVTKRSYEKYDULX-ZDLGFXPLSA-N 429.314 4.207 30 50 IIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20109461 FYXLBNDNSUIMLA-NRFANRHFSA-N 442.943 4.269 30 50 IIEA CC(C)(C)OC(=O)N1CCC(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 169984544 XMMKJMFBTRKXJE-UHFFFAOYSA-N 431.382 4.402 30 50 IIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1)c1ccco1 8743645 HLTJGUWDKMKLNV-GOSISDBHSA-N 439.265 4.216 30 50 IIEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19831765 FSAPBHCMQLSYTE-UHFFFAOYSA-N 438.571 4.356 30 50 IIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20109462 FYXLBNDNSUIMLA-OAQYLSRUSA-N 442.943 4.269 30 50 IIEA CCCOc1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1 9088278 JEOQPKACJXLPEG-LPYMAVHISA-N 428.514 4.304 30 50 IIEA C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](CC)C(=O)Nc1nccs1 9095980 VZQIVRFVUQUFEY-INIZCTEOSA-N 429.571 4.029 30 50 IIEA C[C@@H](/N=C(/O)c1cnc(C(F)(F)F)nc1)c1ccc(Br)cc1OCCCO 328592168 FQPQPCYRUNERHN-SNVBAGLBSA-N 448.239 4.085 30 50 IIEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H]3CN(C(=O)c4ccc(F)cc4)CC[C@@H]32)cc1 14882581 GVDGUSROAIFXNY-NOZRDPDXSA-N 434.555 4.075 30 50 IIEA C=CCOc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1 2081110 ZSXAYPGDNKXJEU-ATVHPVEESA-N 431.229 4.201 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1OC 19787934 BWCDRVOYFHGZEM-QDEBQFNMSA-N 434.536 4.015 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 847627 MNAXFJBFQRHXEA-MHECFPHRSA-N 433.504 4.238 30 50 IIEA CCCCCCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 8397434 AHEQBFRBBSOYOX-UHFFFAOYSA-N 448.976 4.022 30 50 IIEA biogenic COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Br)cc2)cc1 9560053 CCAMVBSQNHOVRT-QAPCUYQASA-N 426.310 4.462 30 50 IIEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O 16732053 PIKMNWPZGOMHRH-PDGQHHTCSA-N 448.573 4.002 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 19885548 NCIIIJQQKGLWHB-IBGZPJMESA-N 449.334 4.142 30 50 IIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)c1OC 218109421 JQGRXDBGSWWJRO-LELXDKESSA-N 429.428 4.156 30 50 IIEA biogenic O=C(O)[C@H](CS)NC(=O)[C@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1 3785775 VOWIUTIDACTQDT-DZGCQCFKSA-N 438.983 4.282 30 50 IIEA CN(Cc1ccc(C#CCCO)cc1)C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1 11661577 TYIZHSVSKZWFMB-VWLOTQADSA-N 425.016 4.460 30 50 IIEA C#Cc1cccc(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 55244238 SHDWQOUBDMDTDX-QHCPKHFHSA-N 441.497 4.114 30 50 IIEA CCCCCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 2522025 DVVFGSNFRJGWOI-UHFFFAOYSA-N 425.577 4.200 30 50 IIEA C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2cnn3cccnc23)cc1 11786001 COQNIKHZOOTOBX-UHFFFAOYSA-N 433.899 4.098 30 50 IIEA COc1ccc(/C(C)=N\N=C2/NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1 12342844 VZKPCRZFHFKWIM-MTEVNVADSA-N 432.343 4.012 30 50 IIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C[C@H]3CC=CCC3)CC2)C1=O 14882533 YJIFPUYQZRBLSP-RBJSKKJNSA-N 447.623 4.392 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cc(OC)ccc3OC)C2)[C@@H]1c1cccs1 2881369 OWLKKKYBAZYQBE-LFVRLGFBSA-N 439.533 4.300 30 50 IIEA CCc1c(C)sc(NC(=O)[C@H]2CC(c3cc(Cl)c(OC)cc3OC)=NO2)c1C#N 1061974 QZOQMCVAISGRPI-GOSISDBHSA-N 433.917 4.293 30 50 IIEA C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccn1 2522405 HUQDKXIPWTYZAC-UHFFFAOYSA-N 430.331 4.019 30 50 IIEA Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccc(C#CC(C)(C)O)cc2)c1 12712009 YTFLHJYTTPVORF-DEOSSOPVSA-N 427.548 4.419 30 50 IIEA C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1OC 17102598 DZINDEKWDGGLIL-UHFFFAOYSA-N 438.553 4.399 30 50 IIEA C=CCOc1cccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)c1 2844806 RNEDAXKSVXVRHE-BOPFTXTBSA-N 431.229 4.201 30 50 IIEA C=CCc1ccccc1OCCOc1ccc(Br)cc1/C=N/n1cnnc1 2878755 NKBNIGHHZIHGKB-ZMOGYAJESA-N 427.302 4.109 30 50 IIEA Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)ccc1OC(C)C 6194396 IPGNGOHJONDNGZ-HSZRJFAPSA-N 443.503 4.351 30 50 IIEA C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 12342713 VHJWQNNJHDJMTE-GDNBJRDFSA-N 448.784 4.037 30 50 IIEA C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 12379464 YHJOUIJGFKSRQD-QFIPXVFZSA-N 448.504 4.186 30 50 IIEA COc1ccccc1[C@@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCCCC(=O)O 13404125 VWRQZICNWDVWJO-RFAWQRTRSA-N 449.503 4.318 30 50 IIEA C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1 1122780 MAAUGCGFUCVFNI-UHFFFAOYSA-N 427.511 4.073 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 2082450 RIXYSWWBCWTHOH-HSZRJFAPSA-N 448.475 4.185 30 50 IIEA CCCCCCC[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 252460769 IBLGFCZQHLJEGS-NNNHYSARSA-N 425.637 4.040 30 50 IIEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccco2)cc1Cl 20168582 YAAWMOLBNGLVIY-HXUWFJFHSA-N 446.931 4.252 30 50 IIEA CCOC(=O)[C@H](NC(=O)c1ccc(C2(C#N)CC2)cc1)c1c(C)nn(-c2ccccc2)c1C 225551898 DVELULSKVXUIHP-HSZRJFAPSA-N 442.519 4.079 30 50 IIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)s1 634318 UKKHGYFDLBPITO-MRXNPFEDSA-N 429.860 4.422 30 50 IIEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2cc4cccc5c4n(c2=O)CCC5)CC(=O)O3)C1=O 217896313 LPZTXBINBDTWGH-QGZVFWFLSA-N 427.456 4.258 30 50 IIEA biogenic C=CCO[C@@H]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1 2325733092 XTLNZTJWAUHBCZ-OAQYLSRUSA-N 442.581 4.202 30 50 IIEA COc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 2083518 SRCMIDZIPNJARG-DEOSSOPVSA-N 433.504 4.285 30 50 IIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1 9041357 FHRRRISOPWNDFT-SFHVURJKSA-N 428.282 4.222 30 50 IIEA COc1cc([C@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1OC(C)=O 13153188 ITVAUXZBTDQMOV-NRFANRHFSA-N 445.475 4.076 30 50 IIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1 13175201 MMYIAKFOHGOARS-NRFANRHFSA-N 445.581 4.301 30 50 IIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1 19884936 HUWYDDITAHFTQR-KRWDZBQOSA-N 449.370 4.041 30 50 IIEA O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253413460 UVIAPUVEVZKOSO-DSDJNCIMSA-N 442.423 4.221 30 50 IIEA biogenic COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 9177696 RCKXTXRCSJCFEA-NRFANRHFSA-N 430.416 4.386 30 50 IIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1c[nH]c3ccccc13)C2 14537664 VVQYSZKEBSCDSP-OAQYLSRUSA-N 445.611 4.256 30 50 IIEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 239038660 DQEWPBQEJQQZNT-ZHUKKINNSA-N 442.515 4.051 30 50 IIEA COc1cccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2cccc(OC)c2OC)c1OC 2236883 NKUFQBFJFLJPCE-ZDXRRBIGSA-N 447.491 4.322 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 2894472 QQXUHVVAPKWCDG-IBGZPJMESA-N 448.357 4.243 30 50 IIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1 19884938 HUWYDDITAHFTQR-QGZVFWFLSA-N 449.370 4.041 30 50 IIEA C#CCCC1(CCSc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)N=N1 2325899562 KXVYKVRYRHGODP-UHFFFAOYSA-N 443.642 4.346 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 858669 KHKYJUBAGVNJRK-NRFANRHFSA-N 430.416 4.392 30 50 IIEA C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@@H](C)Oc1ccc(C)c(C)c1 19641637 GHVHJDLARHZKEL-CQSZACIVSA-N 444.586 4.112 30 50 IIEA O=C(/C=C/c1ccccc1F)c1cc(Br)ccc1OC(=O)N1CCOCC1 11867665 SXIYQBREYRUJSY-FNORWQNLSA-N 434.261 4.315 30 50 IIEA CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O 59833997 XELHBEBUAREFRB-XWVZOOPGSA-N 430.626 4.273 30 50 IIEA C=C1CC(N(C)S(=O)(=O)c2cc(Cl)cnc2NCC2(c3ccncc3)CCC2)C1 2325823046 CQOCUOQDQCATTF-UHFFFAOYSA-N 432.977 4.003 30 50 IIEA CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Br)c1 1121095 CFENGHJPJJQXTH-AWEZNQCLSA-N 432.343 4.209 30 50 IIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2)C4=O)cc2c1OCO2 253401796 FVYAOHBOLDPCSA-IFQVXRHPSA-N 442.423 4.481 30 50 IIEA O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(I)cc2)c1O 3084453 QZTNOXPXHDIMCL-FRKPEAEDSA-N 447.026 4.418 30 50 IIEA COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1OCc1ccccc1 13564604 MBVGZWKNXKRDOJ-ZXVVBBHZSA-N 431.536 4.439 30 50 IIEA COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1OC 27532656 SBIJMELSBZUWAB-QFIPXVFZSA-N 433.508 4.014 30 50 IIEA CCOC(=O)[C@@H](NC(=O)c1ccc(C2(C#N)CC2)cc1)c1c(C)nn(-c2ccccc2)c1C 225551925 DVELULSKVXUIHP-QHCPKHFHSA-N 442.519 4.079 30 50 IIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2775661 MESOKHLKCBBNCO-OAQYLSRUSA-N 442.512 4.169 30 50 IIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2775767 YAMIDXQFLFQBPD-OAQYLSRUSA-N 442.512 4.169 30 50 IIEA CN/C(=N/c1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2cccc(OC)c2)C1=O 18022624 WUFPSWBWHJVWRJ-MRXNPFEDSA-N 438.336 4.274 30 50 IIEA COc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c(OC)c1OC 239173834 OUFRNEHHDUCJKN-UHFFFAOYSA-N 439.324 4.449 30 50 IIEA C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@@H]12 409414635 YYNSVIHMXBJYSY-WRDBPHBTSA-N 439.556 4.031 30 50 IIEA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@H]3C[C@@H]3O[C@@]32C1 1772492652 MGAZFFQYKGEHGK-VJYFANILSA-N 446.584 4.386 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 847601 JMPZAHWPFZRPSH-KOSHJBKYSA-N 433.504 4.326 30 50 IIEA 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)CCc1ccccc1 43772346 GKTGBSHVNAVDCL-INLUHPEPSA-N 428.569 4.171 30 50 IIEA in-vitro COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c(OC)c1OC 1253737 OUFRNEHHDUCJKN-ZVBGSRNCSA-N 439.324 4.449 30 50 IIEA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Br)s2)c(C#N)c1C 1056241 LYEFQENUORSOTA-UHFFFAOYSA-N 426.361 4.487 30 50 IIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 8988345 RRJABYSDHKZHGE-QGZVFWFLSA-N 443.253 4.122 30 50 IIEA C=C(Cl)CSc1nnc(CCNC(=O)c2cccs2)n1-c1ccc(OC)cc1 15068856 BYYMQJZBXIQMMP-UHFFFAOYSA-N 434.974 4.155 30 50 IIEA CC(=O)Oc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1OC(C)=O 1136221 ODLYFCZSSCLINM-YVLHZVERSA-N 427.503 4.441 30 50 IIEA COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 18246558 LMFSXHNZISUQHJ-QHCPKHFHSA-N 433.508 4.014 30 50 IIEA CCCCC(=O)N[C@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OCC)C(F)(F)F 2050541 KJNMVACUDHDZOI-SFHVURJKSA-N 431.480 4.039 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 8905036 BRPRMOSTARAHRK-UYAOXDASSA-N 427.884 4.106 30 50 IIEA CCc1cc(C(=O)Nc2cccc(/C(C)=N/NS(=O)(=O)c3ccc(F)cc3)c2)cs1 19643645 OGSAKARVUHEOSM-ZVHZXABRSA-N 445.541 4.404 30 50 IIEA O=S(=O)(N/N=C/c1ccccc1OCc1cccc(Br)c1)c1ccccc1 1216309 DWASFYDYIKZOKX-HYARGMPZSA-N 445.338 4.341 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 2836415 XUMGGDDRORURRO-UHFFFAOYSA-N 439.497 4.169 30 50 IIEA COC(=O)CC1(NC(=O)C(O)=Nc2ccc([C@@H](C)/N=C(/O)OC(C)(C)C)cc2)CCCC1 328596609 HVGNUOIROASOEK-OAHLLOKOSA-N 447.532 4.057 30 50 IIEA Cc1nc(SCC(=O)Nc2ccc(I)cc2)c(C#N)c(C)c1C 705910 QHVABHVAWMPGGV-UHFFFAOYSA-N 437.306 4.214 30 50 IIEA COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 1022930 SLOVCUSGJFZOSO-LJQANCHMSA-N 426.875 4.433 30 50 IIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)c(OC)c1OC 253401272 FMOHRKYCMUIZBA-VXIUPONVSA-N 448.427 4.363 30 50 IIEA biogenic CC1(CCN2C(=O)[C@H](CC(=O)NCc3ccccc3)S/C2=N\c2ccccc2C#N)CC1 1875262036 ASROBLQRSSEAJG-QTEAAIINSA-N 446.576 4.386 30 50 IIEA C=CCn1cc(-c2ccc(F)cc2)nc1NS(=O)(=O)c1ccc(Br)cc1 11866651 WFCYMUFFQNLLKZ-UHFFFAOYSA-N 436.306 4.439 30 50 IIEA COCCCn1c(=O)c2ccccc2n2c(S[C@@H](C#N)c3ccc(Cl)cc3)nnc12 253400943 AFUFPJYJBMFATP-SFHVURJKSA-N 439.928 4.091 30 50 IIEA Sc1nnc(-c2ccccc2)n1/N=C/c1cc(Br)c(Br)o1 1191118 XPZUZORNWFMEJD-FRKPEAEDSA-N 428.109 4.234 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 5918172 NHYFMAWZHFLBOB-FQEVSTJZSA-N 438.871 4.250 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1F 16729323 MSOYSQGXDAKJIE-OAQYLSRUSA-N 436.414 4.147 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 17095146 WUKGXIZBLAALJT-HOCLYGCPSA-N 426.856 4.261 30 50 IIEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O 9559975 PCDHBLFDPARJFZ-RYUDHWBXSA-N 448.338 4.229 30 50 IIEA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1 12072764 WUCCRXWIZIMBGJ-UHFFFAOYSA-N 447.575 4.227 30 50 IIEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 13319927 MMYIHWJFFGRXQM-HSZRJFAPSA-N 445.519 4.361 30 50 IIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)oc12 13067911 QDRADAWVHBJQHB-HXUWFJFHSA-N 430.416 4.208 30 50 IIEA C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2csc(C)c2C)cc1 19643639 DIVVRPYDRKWCNC-ZVHZXABRSA-N 445.541 4.459 30 50 IIEA C=CC[C@@H](NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)C(=O)OCC 170594863 KYNLIBUGPATBPB-CQSZACIVSA-N 449.351 4.148 30 50 IIEA COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 8413885 TVTGQSHZEOFGNO-QFIPXVFZSA-N 447.535 4.342 30 50 IIEA CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 19972578 NALPXFZDTFMYMC-QHCPKHFHSA-N 436.552 4.096 30 50 IIEA C#CCCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(-n3cccn3)cc2)cc1 11963263 DWLKLKXKGQKKCO-VWLOTQADSA-N 429.520 4.096 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 19732788 KAVZZXMSWAASDZ-UQBPGWFLSA-N 446.547 4.296 30 50 IIEA Cc1cccn2c(=O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c(Nc3ccc([N+](=O)[O-])cc3)nc12 102586209 SDKKSLGHFUKSLL-YDZHTSKRSA-N 444.407 4.314 30 50 IIEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(F)cc3)ccc2O1 1108403 IWVPXUKELYUBKX-CMJOXMDJSA-N 444.462 4.323 30 50 IIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 2757393 PRDMVRFMMQZSIN-OAQYLSRUSA-N 443.565 4.316 30 50 IIEA CCCCOS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)OCCCC)ccc1-2 3128827 TUSFQFJDWWXDRQ-UHFFFAOYSA-N 438.567 4.269 30 50 IIEA CCN/C(=N\c1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 96544391 LWXHDNNKZDRDFM-SFHVURJKSA-N 431.945 4.401 30 50 IIEA C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc(C)c(C)c2c1=O 1123354 YDTMKCWIFRRDIA-UHFFFAOYSA-N 428.535 4.007 30 50 IIEA Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccccc1I)CCCC3 1881650 QXJKVBQBZUTOLW-KEBDBYFISA-N 449.317 4.132 30 50 IIEA C#CCSc1nc2ccccc2n1C(=O)CCN1C(=O)c2cccc3cccc(c23)C1=O 8431064 GGNZCQKYXVFNAG-UHFFFAOYSA-N 439.496 4.241 30 50 IIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9109321 LKELBCVRTDGNPJ-QGZVFWFLSA-N 443.253 4.122 30 50 IIEA Oc1ccc(Br)cc1/C=N/CC/N=C/c1cc(Br)ccc1O 15772474 DBVLIZGESZLWBW-LQGKIZFRSA-N 426.108 4.161 30 50 IIEA CCOC(=O)[C@H]1CCCN(CC(=O)/N=C2\Nc3ccccc3N=C(C)[C@@H]2c2ccccc2)C1 54105837 LRMBMBPGFKLKDE-GBXCKJPGSA-N 446.551 4.189 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1 100555465 RNCSENFSUFCITN-MHECFPHRSA-N 433.504 4.326 30 50 IIEA C[C@@H](Oc1ccc(F)c(F)c1)C(O)=NN=C(O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 328591456 CCPGNIISTTVROA-CHWSQXEVSA-N 427.448 4.207 30 50 IIEA COc1cc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc(OC)c1OC 245253570 HXVQQOCDRCTVGT-UHFFFAOYSA-N 426.542 4.439 30 50 IIEA N#Cc1c(NC(=O)c2cnn3c(-c4cccc([N+](=O)[O-])c4)ccnc23)sc2c1CCCC2 2798312 FDIQRVSRWKQRED-UHFFFAOYSA-N 444.476 4.369 30 50 IIEA C=CCn1c(S)nnc1-c1sc(N=C(O)[C@@H]2CCN(Cc3ccccc3)C2)nc1C 328592557 AOPIMJKZABISRV-MRXNPFEDSA-N 440.598 4.295 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)[C@H]1c1ccccc1F 19771453 SMUWBXOYAPXZFC-WNSKOXEYSA-N 435.451 4.089 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1 8738926 IEYWGVWGUVITNK-LJQANCHMSA-N 435.505 4.337 30 50 IIEA CCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 100724055 YTUILABSUJNXHW-UHFFFAOYSA-N 434.993 4.198 30 50 IIEA Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N/c2ccc(Cl)cc2)N(C)C1=O 100988364 UQZSSVAUMPUFDB-MSZXJHISSA-N 442.884 4.137 30 50 IIEA O=C(NCC#Cc1ccc(C(F)(F)F)cc1)NCCCc1cnn(-c2ccccc2)c1 1875353482 USDOPPBKCADGOV-UHFFFAOYSA-N 426.442 4.175 30 50 IIEA N#Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1 16286526 DZHIUSQGQCKQSQ-FQEVSTJZSA-N 440.528 4.498 30 50 IIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c(OC)c1 218096214 LEDASQGMTYUKRU-OIQMFWTRSA-N 429.428 4.156 30 50 IIEA biogenic CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 996293 XHLFUYKINXKJKE-DEOSSOPVSA-N 431.488 4.169 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC 1063995 OYGGDVYCWBXYPR-OSPHWJPCSA-N 433.504 4.238 30 50 IIEA C#Cc1cccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)c1 11816753 VGWCGAXKAWYUSW-NDEPHWFRSA-N 442.603 4.169 30 50 IIEA Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(Br)cc2)cc1 2990517 WAJXQFNNSOELIK-LSDHQDQOSA-N 429.339 4.488 30 50 IIEA OCCC#Cc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1 12319784 ROSRVGWMHWPHAK-UHFFFAOYSA-N 431.624 4.472 30 50 IIEA O=C(O)c1ccnc(N2CCC[C@@H](/N=C(/O)OCC3c4ccccc4-c4ccccc43)C2)c1 328598721 NYNIFJJAMGNERH-GOSISDBHSA-N 443.503 4.492 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(C)cc2)cc1 6459736 HLUAVYQBIPJPDG-JOCHJYFZSA-N 437.492 4.227 30 50 IIEA COC(=O)c1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 16011786 JWZUKYIVAFRKAJ-ZRBLBEILSA-N 439.515 4.490 30 50 IIEA CC(C)c1ccc(NC(=O)[C@@H](C)ON=C(N)c2ccc(OCc3cccnc3)cc2)cc1 2325728905 FVPOOUBTHNRCFC-GOSISDBHSA-N 432.524 4.448 30 50 IIEA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N\O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1772491856 UVCZBQKGSYAGJD-JTOCYCJASA-N 444.660 4.147 30 50 IIEA CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 1118088 URIYSWFVUXATIM-SJCJKPOMSA-N 439.537 4.012 30 50 IIEA CCOCCC1(CN2C(=O)[C@@H](CC(=O)NC)S/C2=N/c2cccc(Cl)c2)CCC1 1875262567 GOOBDLSVIWHWSA-OCLJWFPGSA-N 437.993 4.005 30 50 IIEA Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C(C(F)(F)F)C(F)(F)F)c1C#N 2192313 UAMPQUCYKCOWGC-UHFFFAOYSA-N 427.370 4.234 30 50 IIEA CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccccc1 12417124 DVXLMZBLBCHPBJ-LIDWSNAKSA-N 439.871 4.445 30 50 IIEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCn2c(C)ccc2C)CC1 20057694 TVSUHWZAKJUWMU-UHFFFAOYSA-N 440.595 4.471 30 50 IIEA C#CCCC1(CCNC(=O)c2ccc([C@@H]3CCCCN3C(=O)OC(C)(C)C)n2C)N=N1 2325900245 QTTFWAJMBGJLQK-SFHVURJKSA-N 427.549 4.183 30 50 IIEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cnc(OC)c(Cl)c3)n2)cc1OC 2325710618 IWPJKCOMCXNGFJ-ZDUSSCGKSA-N 429.885 4.374 30 50 IIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9089035 CCOXEUYHIKQTTB-HKUYNNGSSA-N 442.309 4.206 30 50 IIEA COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 18169349 DDWXSHHHQQPNTA-QHCPKHFHSA-N 433.508 4.014 30 50 IIEA N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2385901 YEHSIHZGTLVMLZ-LJQANCHMSA-N 426.472 4.483 30 50 IIEA CN1CCc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)c(-c3ccccc3)c2C1 16189204 GIFCNEHOZUFGQC-UHFFFAOYSA-N 432.524 4.478 30 50 IIEA N#Cc1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CCN(C4CCCCC4)C3)c2)c1 2325850003 IXCVVZQBSHTIEU-JOCHJYFZSA-N 431.540 4.339 30 50 IIEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1 4846007 QFRCGTMZTZZKIR-OAQYLSRUSA-N 427.497 4.382 30 50 IIEA N#CC1(C#N)[C@H](c2ccc(Br)cc2)O[C@@]23CCCCC[C@H]2[C@@]1(C#N)C(=N)O3 245309120 BHVNHOIIUNPGEL-CPLUKWAASA-N 425.286 4.348 30 50 IIEA COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C2=O)cc(OC)c1OC 263586441 UMWOSBYWHWKIIZ-FNMPFJKNSA-N 448.427 4.363 30 50 IIEA biogenic C#CCCC1(CCC(=O)N(Cc2ccncc2)[C@H]2CCCN(Cc3ccccc3)C2)N=N1 2325886114 SAJFGHNOSRVORC-DEOSSOPVSA-N 429.568 4.431 30 50 IIEA C=CCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 2427618 GNWBBEAVSGDWBO-UHFFFAOYSA-N 431.238 4.456 30 50 IIEA biogenic CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 9600752 YONKKIDANWWMTE-KOSHJBKYSA-N 433.504 4.326 30 50 IIEA C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 14009730 AMDMTMSWHMXSIS-KGENOOAVSA-N 434.467 4.058 30 50 IIEA O=C1CS/C(=N\N=C\c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)N1 16676006 SAABAFYUGUDOOF-NUGSKGIGSA-N 444.347 4.458 30 50 IIEA CCCCN(CCCC)CCCNC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]21 253488102 XACOJSKEQRDALU-QBBPNXHKSA-N 434.665 4.395 30 50 IIEA C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O 1077450 HGYJMSPIRBAOOW-UHFFFAOYSA-N 430.551 4.253 30 50 IIEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3C)CC1 14746413 RAZMJRNIKYRFAX-HSZRJFAPSA-N 436.600 4.045 30 50 IIEA C=C(Cl)Cn1c(=O)c(CNC[C@H]2COc3ccccc3O2)cc2ccc(SC)cc21 15003315 WNVKWVWLTPPBBW-SFHVURJKSA-N 442.968 4.406 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(O)cc1 15724141 HAEBJZVRFFNWGS-VOCPSOEZSA-N 435.476 4.015 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 19770436 UFWZNGZHLGPJHI-CJFMBICVSA-N 447.531 4.246 30 50 IIEA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 101058051 CGVSBGOKHGINMN-HSZRJFAPSA-N 426.472 4.400 30 50 IIEA COc1ccc(NN=C(C(=O)c2ccc(Br)cc2)C(=O)C(F)(F)F)cc1 252680373 ZQVDNBHWHFCYCO-UHFFFAOYSA-N 429.192 4.240 30 50 IIEA CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253498747 PEDDBGCKUJLWLL-OIVPAFSKSA-N 441.568 4.475 30 50 IIEA biogenic C[C@@H](C1CC1)N1C(=O)[C@H](CC(=O)NCC(F)(F)F)S/C1=N\c1ccccc1Cl 1875265369 UFKIZHXFYFRCQP-YZLWQMEOSA-N 433.883 4.139 30 50 IIEA Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1 1177271 YOBIFPZHGDSXOE-OEAKJJBVSA-N 428.897 4.180 30 50 IIEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)cc1 1196812 FQDOMHUZZNXFEI-SFHVURJKSA-N 444.281 4.115 30 50 IIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)cs1 12412773 OAGAJRJCCZJYHH-OAQYLSRUSA-N 449.532 4.000 30 50 IIEA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C#CCCO)cc2)CC1 12507445 KNPBVSCUYHRRJL-UHFFFAOYSA-N 435.564 4.035 30 50 IIEA C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)C1=O 13517472 WQBCGLLBVNVCMG-STZFKDTASA-N 442.471 4.075 30 50 IIEA COc1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc1OC 15931614 SBNKCKLPNNUHEL-QHCPKHFHSA-N 433.508 4.014 30 50 IIEA COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1 19648163 UYGDGKSHZSJONH-ZMOGYAJESA-N 448.903 4.379 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(OC)c2)cc1 19760912 TVAJGULUGPHQMW-XMMPIXPASA-N 433.504 4.415 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1F 9010544 VJZUYMTWMJBRGS-NSFRLNINSA-N 437.467 4.449 30 50 IIEA CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 84924995 HPFFTBLTHMVPMO-UHFFFAOYSA-N 439.387 4.006 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccs1 239159609 MLNCGZXBMOIYRV-LTBCBRHQSA-N 443.565 4.237 30 50 IIEA Cc1c(CCOC(=O)c2ccccc2)sc[n+]1CC(=O)c1ccc(Br)cc1 2064317 RYFMZKGLZNJNBB-UHFFFAOYSA-N 445.358 4.389 30 50 IIEA CCCCCCCCc1ccc(C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)cc1 72400217 AQVJFUZGGMXMED-UHFFFAOYSA-O 441.658 4.064 30 50 IIEA in-vitro C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](CC)C(=O)Nc1nccs1 9095981 VZQIVRFVUQUFEY-MRXNPFEDSA-N 429.571 4.029 30 50 IIEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)o1 12301283 KZNCGBNMDWUFIQ-FQEVSTJZSA-N 441.527 4.389 30 50 IIEA CC1(C)C/C(=C/c2ccc3c(c2)NC(=O)CO3)C(=O)/C(=C/c2ccc3c(c2)NC(=O)CO3)C1 794942243 LIECMRLPWJRDMU-ZZDPWUPLSA-N 444.487 4.205 30 50 IIEA N#Cc1ccc(Sc2nc(Sc3ccc(C#N)cn3)nc(N3CCCCCC3)n2)nc1 1875391157 PRFPPEUJKHPGFL-UHFFFAOYSA-N 446.565 4.088 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19804965 NKQPXGYXJYGAEN-UZUQRXQVSA-N 448.475 4.138 30 50 IIEA CCOC(=O)[C@H]1C/C(=C/c2ccc(C(=O)O)cc2)C(=O)/C(=C/c2ccc(C(=O)O)cc2)C1 253393229 WTYUUMHLQSLPIT-ZTNSPIEWSA-N 434.444 4.092 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1O 253415082 ZNULVGCFZRLRJM-SOFYTKRASA-N 430.412 4.164 30 50 IIEA biogenic CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(CC)o3)CC2)C1=O 14878759 MUEBVYSISSCRKH-HHHXNRCGSA-N 447.579 4.001 30 50 IIEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccc2ccccc12 15067382 MERYTIHOADTUIS-DEOSSOPVSA-N 431.580 4.044 30 50 IIEA CN1CCc2nc(SCC(=O)OCc3ccccc3)c(C#N)c(-c3ccccc3)c2C1 16382256 YITACYVWEFBXDA-UHFFFAOYSA-N 429.545 4.444 30 50 IIEA CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F 8014721 KISCZFGJYHNLDU-UHFFFAOYSA-N 439.196 4.353 30 50 IIEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1 12589072 VPXVYXOGINXQSL-QHCPKHFHSA-N 427.548 4.438 30 50 IIEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 16713809 YVIYOZBCCMEWIK-HSZRJFAPSA-N 436.552 4.170 30 50 IIEA CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@@]21C(=O)Nc2ccccc21 16994395 GDUDLMXTIQCMGZ-XMMPIXPASA-N 443.532 4.158 30 50 IIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCN1CCOCC1 253500238 ZXZKPBXOLRXLDZ-VMQDIAFOSA-N 429.601 4.152 30 50 IIEA biogenic N#Cc1cccc(COc2cccc(CNc3ccc([C@H]4CC(=O)NC(=O)N4)cc3)c2)c1 864044486 CENVFEBZZNFQJZ-HSZRJFAPSA-N 426.476 4.020 30 50 IIEA CCOc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4067864 LSYYKARBUHEXHS-UZUQRXQVSA-N 439.552 4.412 30 50 IIEA biogenic COc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 5918197 VLIYKYQRZCSYSL-QHCPKHFHSA-N 436.483 4.450 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2F)cc1 8838194 OIMBVRRGQOVULS-GOSISDBHSA-N 439.468 4.167 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 9375297 FECRVGQGAATOQG-IBGZPJMESA-N 444.325 4.372 30 50 IIEA COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 19646160 TZHGUUBLMCBPHE-VWLOTQADSA-N 447.531 4.458 30 50 IIEA N#Cc1nc([C@@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 1775975877 LVWXZGWKJIXWMQ-WOJBJXKFSA-N 446.482 4.007 30 50 IIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(C)s1 792592 HKLDODQGCIUDNU-HNNXBMFYSA-N 440.359 4.309 30 50 IIEA O=C1C[C@H](c2c(F)cccc2Cl)[C@@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21 252427621 ADLQZXHMGGBTEF-KBJGYGKASA-N 438.890 4.067 30 50 IIEA C[C@H](Oc1cccc(/C=N/NC(=S)N[C@H](C)c2ccc(Cl)cc2Cl)c1)C(=O)O 1875324271 PPNCFUZVIFGIEM-SIZBHBRDSA-N 440.352 4.405 30 50 IIEA C=CCc1ccc(OCCOc2c(Cl)cc(/C=N/n3cnnc3)cc2OC)c(OC)c1 2978008 NSVFTIQENFWRQJ-LGJNPRDNSA-N 442.903 4.017 30 50 IIEA C=CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 3002704 ADPMTNSFBAUNKN-UHFFFAOYSA-N 447.771 4.140 30 50 IIEA COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCCCC(=O)O 6459057 JKAGVJUJHAIVEW-NRFANRHFSA-N 441.455 4.058 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1 675140 YZBNWSFABFKJIG-UZLBHIALSA-N 435.442 4.396 30 50 IIEA biogenic COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1O 253405305 IFNHWSZHBPHSEX-QREGZJMFSA-N 430.412 4.164 30 50 IIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OC 636995 UQTBPFXBSSAGLZ-GOSISDBHSA-N 434.330 4.235 30 50 IIEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1 2391569 BOKSVHQFZLMGMG-FOKLQQMPSA-N 440.352 4.429 30 50 IIEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCCC)c(OC)c1 2487025 QQMYHJHWWKQYJL-OAQYLSRUSA-N 444.553 4.254 30 50 IIEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1 2576222 UPWUAYGWXMJLRT-OEAKJJBVSA-N 428.897 4.180 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F 2757498 VFRKGDHBWQSFGX-IBGZPJMESA-N 437.458 4.499 30 50 IIEA CCN(CC)c1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 5225684 VZHJVCLSYBHMJI-GBXCKJPGSA-N 438.568 4.223 30 50 IIEA biogenic COc1ccc(CCN2CCC[C@@H](CN(C)Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1 12716353 BWEDGRFCPOVZME-SANMLTNESA-N 434.624 4.204 30 50 IIEA Cc1oc(-c2cnn(C)c2)nc1C(=O)OCCC(C#N)(c1ccccc1)c1ccccc1 752604926 YCPXKAPSNYMZSB-UHFFFAOYSA-N 426.476 4.440 30 50 IIEA CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 674939 ADMWRHDPTUOLJV-HXUWFJFHSA-N 427.884 4.366 30 50 IIEA C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1ccc(Cl)cc1 16675637 UZWSKQOUOUAMPZ-BRUSPLQXSA-N 435.336 4.307 30 50 IIEA CC(=O)c1cccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c1 8925905 CLSBQVWFPSRSMX-LVWGJNHUSA-N 427.420 4.016 30 50 IIEA CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 13475049 NIJDYRWVCFKWIL-IEMAJDPISA-N 445.556 4.297 30 50 IIEA N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 226921604 CDNPVAMMBPNUFP-BHDDXSALSA-N 429.863 4.263 30 50 IIEA C=CCN(C(=S)Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O 649188 FJPSBQRLGHAQKI-IBGZPJMESA-N 427.957 4.419 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1cccc(F)c1 9010541 XMSFOOYNGRUAGV-YAOQVBECSA-N 437.467 4.449 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C)cc2)cc1F 9472184 ZZFGJJHNBXNWPQ-JOCHJYFZSA-N 432.451 4.316 30 50 IIEA COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 1010054 TVTGQSHZEOFGNO-JOCHJYFZSA-N 447.535 4.342 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 2775945 LKJGQIREJLQUDC-MHECFPHRSA-N 435.495 4.377 30 50 IIEA 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)s1 33834373 AIPDHJPPNYVCHT-GNCOGERQSA-N 431.554 4.011 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 13372597 UUUDSVSVTKZIPR-JOCHJYFZSA-N 437.492 4.227 30 50 IIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)c(F)c1 996973 IURVFGUBAOPXJT-OAHLLOKOSA-N 438.293 4.079 30 50 IIEA Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6459743 YBZRUMMUJCTMOX-OAQYLSRUSA-N 425.456 4.357 30 50 IIEA O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 263640150 ZEYVDXLQZVWIAP-UWVGGRQHSA-N 429.304 4.457 30 50 IIEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)c1 856652 OEWSSAKLNIGHIQ-HSZRJFAPSA-N 445.471 4.495 30 50 IIEA CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 16212819 ZNNVQATYOBZSLS-QFIPXVFZSA-N 439.508 4.099 30 50 IIEA Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)o1 1153088 WRLPWYRUTNQLDW-SFHVURJKSA-N 439.493 4.318 30 50 IIEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8969879 CBUOARVLIZHVBP-NRFANRHFSA-N 430.416 4.386 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 709264 GAHAQEUZNKUXLL-BTYIYWSLSA-N 431.479 4.291 30 50 IIEA Cc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)cc2)cc1 1108655 QVLDFZGQHOSFJK-JOCHJYFZSA-N 428.492 4.464 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1438562 WISJLPWXSFFVDK-WAIKUNEKSA-N 448.475 4.138 30 50 IIEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O 12383799 RIBOLLFYHOFQBP-LSVCFVEQSA-N 448.573 4.255 30 50 IIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 91323631 GYIBKHZPQXQFPJ-FQEVSTJZSA-N 439.874 4.344 30 50 IIEA C[C@H](Oc1cccc(/C=N/NC(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)c1)C(=O)O 1875324270 PPNCFUZVIFGIEM-FXPWLAMFSA-N 440.352 4.405 30 50 IIEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1 4210548 USDYDLNDYXSGDX-OEAKJJBVSA-N 428.897 4.180 30 50 IIEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O 9560043 QTTUOYCLTBQQHL-YOEHRIQHSA-N 441.911 4.457 30 50 IIEA CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2ccccc2)C1 12402109 AHTVQRLIBIGEPB-UHFFFAOYSA-N 430.504 4.387 30 50 IIEA Cc1ccc(NC(=O)C[C@@H]2SC(N/N=C\C=C\c3ccccc3)=NC2=O)cc1Cl 15974364 DWAUGHULBFJOMV-UIUQOVBSSA-N 426.929 4.264 30 50 IIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc(OC)c1O 263585352 HRWUCBPYVWTHLA-SOFYTKRASA-N 444.439 4.467 30 50 IIEA biogenic CCOc1cc(CN[C@@H](C)c2ccccc2)cc(I)c1OCC#N 2885168 OXZHOBVDFXWJRT-AWEZNQCLSA-N 436.293 4.443 30 50 IIEA C=CCN1C(=O)/C(=C\c2cccc(/C=C3/SC(=S)N(CC=C)C3=O)c2)SC1=S 8872302 YKJIHBYCXZYDSZ-JOBJLJCHSA-N 444.628 4.461 30 50 IIEA N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@](=O)C(F)(F)F 1532157 ZOCSXAVNDGMNBV-AREMUKBSSA-N 437.152 4.279 30 50 IIEA biogenic,in-man COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 9271132 QBSQWIULMFXTEX-GOSISDBHSA-N 436.291 4.227 30 50 IIEA COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)cc1Br 9496012 OKVRFWDMXUZROM-MRXNPFEDSA-N 449.374 4.429 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 19644279 VLTZZSPEOIIXHC-JXFKEZNVSA-N 446.341 4.139 30 50 IIEA biogenic N#C[C@H]1CN(C(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)CCN1Cc1ccccc1 437275265 JGBVZIYLFOGCOS-QFIPXVFZSA-N 440.478 4.484 30 50 IIEA C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1O 1140424 QNQCORWWTYWJOU-YVLHZVERSA-N 440.883 4.148 30 50 IIEA O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 1211135 UTQFAEKVMZYTPF-RELWKKBWSA-N 426.226 4.362 30 50 IIEA CCN/C(=N\c1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 5034648 IFFQKEHJPJXTKF-HXUWFJFHSA-N 425.554 4.364 30 50 IIEA N#Cc1cc2c(nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCN2CC1 8583949 BIHISEZJRXTTDB-UHFFFAOYSA-N 434.443 4.280 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(CC)cc2)cc1 16731559 XULCLGLCJDDYSJ-HSZRJFAPSA-N 435.520 4.429 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 17095140 HPZYEMOPGVYGKB-GUYCJALGSA-N 426.856 4.261 30 50 IIEA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc(C)nc2C#N)cc1 2050025183 YICDIVCHKQCMEP-UHFFFAOYSA-N 427.464 4.036 30 50 IIEA C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 2947925 LGHNQXNFZYRXNX-LICLKQGHSA-N 440.883 4.197 30 50 IIEA CCN(CC)c1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4043899 RWLIHHSGCKCQEO-QHCPKHFHSA-N 440.584 4.326 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(F)cc2)cc1 8925920 JJOLAOPGGHQRQQ-OAQYLSRUSA-N 441.455 4.058 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 19732790 KAVZZXMSWAASDZ-DFBJGRDBSA-N 446.547 4.296 30 50 IIEA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1 55182938 ZFQRRGMPAGAWLU-UHFFFAOYSA-N 425.594 4.259 30 50 IIEA O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1cc([N+](=O)[O-])ccc1F 2972956 VWXYQTYAEABHMP-UHFFFAOYSA-N 430.207 4.327 30 50 IIEA CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCC(=O)O)no2)cc1C#N 95630866 WNDDDFYFTSGSEC-FQEVSTJZSA-N 432.480 4.114 30 50 IIEA in-vitro CCOc1cc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc(OCC)c1OCC 679804 LHGVBYHVKVCNMI-UHFFFAOYSA-N 445.541 4.078 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C)cc2)cc1F 9472186 ZZFGJJHNBXNWPQ-QFIPXVFZSA-N 432.451 4.316 30 50 IIEA C/C(=N/Nc1cc(-n2nc(C)cc2C)nc(C)n1)c1ccc(I)cc1 16512842 DHFAEJZFXGCWSA-XKZIYDEJSA-N 446.296 4.028 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccs1 239159610 MLNCGZXBMOIYRV-LZHZSBQWSA-N 443.565 4.237 30 50 IIEA CC1(C)CC(=O)C(Sc2ccc(I)cc2)=C(N2CCOCC2)C1 623637 ASAHVHRHUWQYOI-UHFFFAOYSA-N 443.350 4.316 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C 19358595 NUROKGOXRXWAGP-QFIPXVFZSA-N 440.515 4.063 30 50 IIEA CCC(O)=Nc1ccccc1/C(O)=N/C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 328594024 JOEJFJOGEHXNEY-UHFFFAOYSA-N 429.542 4.151 30 50 IIEA C=CCn1c(SCc2ccccc2)nc2ccc(I)cc2c1=O 1109405 OXWCATGMPQZHSV-UHFFFAOYSA-N 434.302 4.479 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 2775943 LKJGQIREJLQUDC-HOYKHHGWSA-N 435.495 4.377 30 50 IIEA COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(OC)ccc2OC)cc1 19647306 XKPOXFBBNMPDBM-XMMPIXPASA-N 448.519 4.319 30 50 IIEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9380616 POAYUYOSSYKIEK-OAQYLSRUSA-N 430.416 4.386 30 50 IIEA C=CCn1c(CNC(=O)/C=C/c2ccc(OC)cc2)nnc1SCc1cccc(C)c1 14971390 BHGOAZPDWVUMRT-JLHYYAGUSA-N 434.565 4.403 30 50 IIEA CCCCCCCC(=O)N1CCCC[C@@H](Cn2cc(-c3cnccc3C(=O)O)nn2)C1 1875355275 FWUSSOUUXHCJMK-GOSISDBHSA-N 427.549 4.028 30 50 IIEA COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1OC(C)=O 2343084 OQGIJTRPWWJJSD-ZVBGSRNCSA-N 437.308 4.357 30 50 IIEA CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 4098876 CLEXYFLHGFJONT-DNMILWOZSA-N 425.613 4.181 30 50 IIEA biogenic,in-vitro CCN(CC)c1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 5225686 VZHJVCLSYBHMJI-YKSBVNFPSA-N 438.568 4.223 30 50 IIEA biogenic O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 9069209 FHNUVNFNUKYBIZ-INIZCTEOSA-N 441.852 4.488 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(OC)cc2)cc1 9239776 IILBZLDJNDEILP-LJQANCHMSA-N 436.489 4.333 30 50 IIEA CCOC(=O)c1cc(S(=O)(=O)Nc2cc(OC)ccc2N=C(C)O)c(F)cc1Cl 328595854 GWQLOSABSFWFIB-UHFFFAOYSA-N 444.868 4.073 30 50 IIEA CCOc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 1129911 AASUAHBRBTYSHP-INIZCTEOSA-N 448.342 4.096 30 50 IIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OC)cc1 9135487 FHRRRISOPWNDFT-GOSISDBHSA-N 428.282 4.222 30 50 IIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccccc3C)CC2)C1=O 12166495 HRMABPVRKJAAQL-NDEPHWFRSA-N 443.591 4.154 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 17095138 HPZYEMOPGVYGKB-SUMWQHHRSA-N 426.856 4.261 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 8740893 NZJWDJPRFSARRF-JOCHJYFZSA-N 432.451 4.316 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cc1Cl 20265445 LOEHMIQANHBYJP-HXUWFJFHSA-N 446.906 4.018 30 50 IIEA C=CCn1c(SC[C@H]2CCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(OC)cc1 170640002 RVVBSNMCTLGWBH-INIZCTEOSA-N 430.574 4.489 30 50 IIEA C=CCO[C@H]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1 2325733091 XTLNZTJWAUHBCZ-NRFANRHFSA-N 442.581 4.202 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 2057143 XHFJFFJVNVBXJA-LJQANCHMSA-N 448.357 4.243 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 252327497 HFROJLWGUORVJS-IIXWHHGKSA-N 432.907 4.306 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc3c(c2)OCO3)cc1 781117 WXVOTCNRVBGIOI-XMMPIXPASA-N 447.487 4.135 30 50 IIEA C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1OCC 16361312 DLLPTZZWVNOYHK-NRFANRHFSA-N 425.460 4.056 30 50 IIEA COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 9861172 LMFSXHNZISUQHJ-HSZRJFAPSA-N 433.508 4.014 30 50 IIEA O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCCN1Cc1ccc(C#CCO)s1 15075907 YTUXGWRPZHHVLF-HSZRJFAPSA-N 447.560 4.272 30 50 IIEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCOc2ccccc2)CC1 19808425 RPQTZFHLHSUHEM-UHFFFAOYSA-N 439.563 4.431 30 50 IIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OC 2190447 SLFQAFXGCXYBKL-IBGZPJMESA-N 434.330 4.379 30 50 IIEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc1OC 13568515 HNKLLJOFKLPUCW-AZUAARDMSA-N 435.520 4.495 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 217891402 OIUSUDTXTCDLGM-CIQOZVAXSA-N 442.423 4.481 30 50 IIEA biogenic COC(=O)[C@@H](CCc1ccc(OC)cc1)NC(=O)c1ccc(-c2ccccc2C#N)cc1 1875329036 AKPSNBSUWIYORX-XMMPIXPASA-N 428.488 4.138 30 50 IIEA C=CCNc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-] 9010066 NEAJVIJPFMTBQC-UHFFFAOYSA-N 435.311 4.462 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1 969323 FSEKZYLUVPACJP-DEOSSOPVSA-N 433.504 4.415 30 50 IIEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)NC2=O)cc1 15768172 HGNXXVIRAYOXRC-OAKZWBAKSA-N 428.558 4.124 30 50 IIEA Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 20193007 ZSIRVZCTJKWAMV-HXUWFJFHSA-N 447.560 4.258 30 50 IIEA O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 100396031 SZHCCKNHMCFOTI-VXLYETTFSA-N 438.328 4.163 30 50 IIEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)c1 709207 XCPFCVBMMNUYEC-JOCHJYFZSA-N 431.444 4.192 30 50 IIEA C#CCn1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 1106138 LXPXPTACPBNWTD-XDHOZWIPSA-N 434.293 4.130 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 2083515 SUBHLCCFBLMMBJ-XMMPIXPASA-N 447.487 4.005 30 50 IIEA C=CCn1c(CSc2ccccc2)nnc1SCC(=O)Nc1cccc(OC)c1 2510493 UQZKQMWJBXBVIU-UHFFFAOYSA-N 426.567 4.496 30 50 IIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 2055458 WIHQSCWALNLTKP-LJQANCHMSA-N 434.330 4.379 30 50 IIEA CC(C)c1ccc(NC(=O)[C@H](C)ON=C(N)c2ccc(OCc3cccnc3)cc2)cc1 2325728906 FVPOOUBTHNRCFC-SFHVURJKSA-N 432.524 4.448 30 50 IIEA COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1cc(C)ccc1[N+](=O)[O-] 2793248 JWWXTVKBCPBOIG-LSFURLLWSA-N 449.439 4.191 30 50 IIEA C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1OC 15010829 JJDKCRCTWAJYQH-YVLHZVERSA-N 430.938 4.157 30 50 IIEA N#CC1(C(=O)NCC[C@@H]2CCCN(C(=O)c3c(Cl)cccc3Cl)C2)CC2(CC2)C1 1875332700 FVRWPXZBHAMTOD-HNNXBMFYSA-N 434.367 4.436 30 50 IIEA N#Cc1c(NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)sc2c1CCCC2 1060381 IOCWRMUVJFXJEG-INIZCTEOSA-N 430.327 4.393 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 19644272 VLTZZSPEOIIXHC-OXJNMPFZSA-N 446.341 4.139 30 50 IIEA biogenic C=CCc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1O 1167193 FEVLDRHMUANQNK-WOJGMQOQSA-N 426.450 4.274 30 50 IIEA N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@@](=O)C(F)(F)F 3872568 ZOCSXAVNDGMNBV-SANMLTNESA-N 437.152 4.279 30 50 IIEA biogenic,in-man C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 2938420 QWWPPXXUFBREEN-HSZRJFAPSA-N 428.492 4.239 30 50 IIEA C#CCCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(-n3cccn3)cc2)cc1 11963266 DWLKLKXKGQKKCO-RUZDIDTESA-N 429.520 4.096 30 50 IIEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 18181173 MMYIHWJFFGRXQM-QHCPKHFHSA-N 445.519 4.361 30 50 IIEA CC(C)(C)OC(=O)N1CCC(CCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 169984548 FFHPDWSFIHNDEZ-UHFFFAOYSA-N 431.382 4.402 30 50 IIEA O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)Cc2c1ccc(O)c2O 2325747942 BZOBQNMKCQWPIK-FPYGCLRLSA-N 426.060 4.151 30 50 IIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2F)cc1OC 17179713 AODRPQIPEPHUHK-AWQFTUOYSA-N 437.294 4.409 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 19732794 KAVZZXMSWAASDZ-CLOONOSVSA-N 446.547 4.296 30 50 IIEA Cc1nc([C@@H]2CNC(=NCCCCSc3ccccc3Br)N2)cs1 2325826646 IDEXEUBRSHPATE-AWEZNQCLSA-N 425.421 4.376 30 50 IIEA CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCCC(=O)O)no2)cc1C#N 95630867 WNDDDFYFTSGSEC-HXUWFJFHSA-N 432.480 4.114 30 50 IIEA in-vitro Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)ccc1OC(C)C 6194364 XEKZZNYKWXMWMX-QHCPKHFHSA-N 443.503 4.351 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 13132495 TZIHDAVWVYKGQS-NRFANRHFSA-N 429.432 4.077 30 50 IIEA COc1cc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)cc(OC)c1OC 17017164 KFSKLGINJNBSOS-WSDLNYQXSA-N 428.514 4.303 30 50 IIEA COc1cc(OC)c(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c(OC)c1 245241510 GYGATHZNYBYRHT-UHFFFAOYSA-N 439.324 4.449 30 50 IIEA CC1=C([C@H](C)[C@@H]2NC[C@H](C)C[C@@H]2O)CC[C@@H]2C3=C(C(=O)[C@H]12)[C@]1(C)CC[C@H](O)CC1=CC3 253484710 JEOLXONPOHXANX-CXDPHCLNSA-N 425.613 4.085 30 50 IIEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2055383 KBKZQJCENXWYKN-QFIPXVFZSA-N 443.540 4.414 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC 1063984 OYGGDVYCWBXYPR-MZNJEOGPSA-N 433.504 4.238 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 9009056 MEEFBHGVWFJINP-QFIPXVFZSA-N 440.515 4.143 30 50 IIEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl 13382048 BNNSDYASOWOGHY-SFHVURJKSA-N 434.275 4.437 30 50 IIEA CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccn1 17102694 FMNOBPZTOPAZST-UHFFFAOYSA-N 438.582 4.293 30 50 IIEA C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1 2859506 CUMOEGUYZDOBDC-UHFFFAOYSA-N 425.539 4.267 30 50 IIEA C=CCc1cc(/C=C2\C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)cc(OC)c1O 3854702 QGYUBFUUIQRVBQ-PUYZJMEQSA-N 432.505 4.105 30 50 IIEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H]3CN(C(=O)Cc4cccc(F)c4)CC[C@@H]32)cc1 14988989 YQXRNTHPKVNHSN-RSXGOPAZSA-N 448.582 4.004 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccnc2)cc1 19770385 DNGHPWDDLCINAY-NTKDMRAZSA-N 432.520 4.403 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc4c(c3)OCO4)C2)[C@H]1c1ccccc1F 19771455 SMUWBXOYAPXZFC-CMJOXMDJSA-N 435.451 4.089 30 50 IIEA N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1ccccc1Cl 803967 ZXIQWXIGCAOAKK-UHFFFAOYSA-N 437.908 4.411 30 50 IIEA N#Cc1c(NC(=O)COc2ccc(C(=O)NCCc3ccccc3)cc2)sc2c1CCC2 950219 SRTWZIJIJOVRLI-UHFFFAOYSA-N 445.544 4.098 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccccc2C)nc2ccc(Br)cc2c1=O 16448550 ZUJVPGKJMVCXKI-UHFFFAOYSA-N 444.354 4.384 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccnc2)cc1 19770383 DNGHPWDDLCINAY-DVECYGJZSA-N 432.520 4.403 30 50 IIEA COc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 19770443 JHWHQHUQKBDARZ-OPAMFIHVSA-N 425.525 4.021 30 50 IIEA biogenic CCOc1ccc(NC(=O)C[C@H]2CC3=C(C[C@H](c4ccccc4C)CC3=O)NC2=O)cc1 334160514 GIJPLCAQBGZMCW-ZWKOTPCHSA-N 432.520 4.259 30 50 IIEA CC1(C)CCCN(CCNC(=O)c2cn(CCC#N)nc2-c2cccc3ccccc23)C1 2325739123 WUGDGDUJVAWYBT-UHFFFAOYSA-N 429.568 4.469 30 50 IIEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O 9560042 QTTUOYCLTBQQHL-RHSMWYFYSA-N 441.911 4.457 30 50 IIEA C=CCO[C@@H]1[C@@H](N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 228902090 TYEQNJAZZVSANI-IROFBDHCSA-N 439.468 4.163 30 50 IIEA in-vitro N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 230033210 CDNPVAMMBPNUFP-BDTNDASRSA-N 429.863 4.263 30 50 IIEA CCCCN1C(=O)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2870631 UGWZANWSEXADIR-NRFANRHFSA-N 428.495 4.270 30 50 IIEA COc1ccc(Cl)cc1N/C(N)=N/c1nc(=O)cc(CSc2ccc(C)cc2)[nH]1 18213550 KLDJDIDUNRBVGW-UHFFFAOYSA-N 429.933 4.091 30 50 IIEA aggregator COC(=O)/C=C1/O[C@@](C)(OC)O[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C 1248511707 KCQHQCDHFVGNMK-DJADFQIUSA-N 430.541 4.291 30 50 IIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCN1CCOCC1 252695444 ZXZKPBXOLRXLDZ-GWLNESLPSA-N 429.601 4.152 30 50 IIEA biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9009007 AQVMWKKGZRDMBD-NRFANRHFSA-N 429.432 4.077 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1 2856680 WSNFOTOMSRDHND-UHFFFAOYSA-N 428.901 4.214 30 50 IIEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1 1857799302 VYZVRSAKTLMQMO-FCHUYYIVSA-N 430.508 4.161 30 50 IIEA N#Cc1ccc(CN2CCCN(c3nc4ccccc4c(=NCc4ccccc4)[nH]3)CC2)cc1 2325866389 JFVRFQUYOXPJHH-UHFFFAOYSA-N 448.574 4.248 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(F)c2)cc1 16730595 VQAWSOUEHFPUON-NRFANRHFSA-N 425.456 4.005 30 50 IIEA COC(=O)c1ccc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1 2995484 ZLSYBXMQOFDIFT-ROTLSHHCSA-N 433.489 4.266 30 50 IIEA COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 9010538 GLLHGYZUERIXCI-VLSFKVKESA-N 449.503 4.318 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccnc1 9271782 PZLXBGKOVAKZCM-QFIPXVFZSA-N 438.524 4.040 30 50 IIEA biogenic Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)s1 9363626 OPGNNIJFOGEAQZ-MRXNPFEDSA-N 429.860 4.422 30 50 IIEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 9559913 TZYNTBBLWVLDEB-QUCCMNQESA-N 435.520 4.497 30 50 IIEA C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)Cc2ccccc2)CC1 12744128 APFGPVQDIDUJJN-UHFFFAOYSA-N 430.552 4.466 30 50 IIEA Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 8818411 NHCXPSFSACOPRP-QHCPKHFHSA-N 443.503 4.351 30 50 IIEA COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c1OC 10013621 FADBZSSCRSGZHE-QFIPXVFZSA-N 436.483 4.450 30 50 IIEA COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccccc3)S2)ccc1OCc1ccccc1 12197086 HEEWFPYBZZIYFD-VUEBRRCKSA-N 445.544 4.438 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1 19761138 OFZGERXMSRETKW-VBKZILBWSA-N 446.341 4.139 30 50 IIEA biogenic C#CCCC1(CCC(=O)N(Cc2ccncc2)[C@@H]2CCCN(Cc3ccccc3)C2)N=N1 2325886115 SAJFGHNOSRVORC-XMMPIXPASA-N 429.568 4.431 30 50 IIEA COc1cc2c(cc1OC)C1=C(c3ccccc3Br)C(=O)C(=O)N1C(C)(C)C2 2501693 IVWFPIYISNDFLJ-UHFFFAOYSA-N 442.309 4.081 30 50 IIEA C=C(C)[C@@H]1CC=C(CN2C[C@@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)NC(C)C)CC1 12155164 PYYDKWFODUNRMW-FSSWDIPSSA-N 428.646 4.456 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccco2)cc1Cl 20168585 YAAWMOLBNGLVIY-FQEVSTJZSA-N 446.931 4.252 30 50 IIEA N#Cc1ccc(C(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cn1 1857702460 BWHSZIMRQGEOIB-DEOSSOPVSA-N 432.568 4.055 30 50 IIEA N#Cc1c(NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)sc2c1CCC2 812698 FZOITKOIYCJQHW-UHFFFAOYSA-N 432.530 4.186 30 50 IIEA COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 1022931 SLOVCUSGJFZOSO-IBGZPJMESA-N 426.875 4.433 30 50 IIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1 8413048 JFGYCFHDVOMGFZ-FQEVSTJZSA-N 438.325 4.451 30 50 IIEA O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(Cl)cc1 2214411 FJHLXQXZEQJZLQ-UHFFFAOYSA-N 429.841 4.251 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 1438597 CQOCVPBYXNVPDE-MWTRTKDXSA-N 448.475 4.138 30 50 IIEA N#Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1 16286524 DZHIUSQGQCKQSQ-HXUWFJFHSA-N 440.528 4.498 30 50 IIEA C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)OCC 17096795 RQRRJBLZAGMDRP-UHFFFAOYSA-N 430.357 4.438 30 50 IIEA CCC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)(C(=O)OC)C(F)(F)F 2191725 XZKIUYITRVHPBQ-WLRWDXFRSA-N 445.507 4.140 30 50 IIEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 2848549 IKKKZLDPAWQAHL-UHFFFAOYSA-N 438.553 4.193 30 50 IIEA Cc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3cccc(C(F)(F)F)c3)o2)cc1 8455999 FTXKJHZVBXMNGB-MSXFZWOLSA-N 438.427 4.498 30 50 IIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c1OC 217973438 JJVLXXNUYDXEAM-UMUMUWHJSA-N 444.439 4.467 30 50 IIEA biogenic CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C 22276177 MWRRWFMIYOISEZ-QFIPXVFZSA-N 440.515 4.063 30 50 IIEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 8837840 WSCRJBWIGYJKLQ-MJGOQNOKSA-N 442.855 4.006 30 50 IIEA C=CCOc1ccccc1CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1 14970458 SGTZZJYJAJWPAQ-UHFFFAOYSA-N 436.552 4.196 30 50 IIEA O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCc1ccncc1 21722077 CYFUMTVEHWXQHS-RUZDIDTESA-N 444.560 4.440 30 50 IIEA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)C#Cc2ccccc2)CC1 14964534 ZQWVPWPDLAQVFG-MHZLTWQESA-N 430.592 4.266 30 50 IIEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2C(=O)O)o1 217752550 XHJGLSMQXZFITN-QGZVFWFLSA-N 446.411 4.183 30 50 IIEA biogenic C=CCn1c(SCC(=O)N2CCCCC2)nc2sc(-c3ccccc3)cc2c1=O 710364 HFTKRHXOUKGLND-UHFFFAOYSA-N 425.579 4.416 30 50 IIEA CC[C@@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(Br)cc2)C1=O 1093397 UCSNIWCHMSIGKD-DXQAYGFFSA-N 439.356 4.180 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2F)cc1F 1129925 ZWRTZDDPVHNKRD-OAQYLSRUSA-N 436.414 4.147 30 50 IIEA C=C(C)Cn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CCc1ccccc1-3 2372612 NMWHCMGYMVUCRP-UHFFFAOYSA-N 426.563 4.455 30 50 IIEA COc1ccc2ccccc2c1/C=N/NC(=N)N/N=C/c1c(OC)ccc2ccccc12 25579653 LLBQWEDOTNGBKP-DPCVLPDWSA-N 425.492 4.492 30 50 IIEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC 2055258 QQVYUFCEZKUJJJ-OAQYLSRUSA-N 443.540 4.414 30 50 IIEA C=CCC(O)(CC=C)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 12303454 YZHYNNHIROREIV-UHFFFAOYSA-N 429.948 4.125 30 50 IIEA C=CCc1ccc(OCCOc2ccccc2/C=C2\SC(=S)NC2=O)c(OC)c1 15800714 GSRJYVNVWVNXPT-ZHZULCJRSA-N 427.547 4.370 30 50 IIEA COc1ccccc1[C@@H]1CC[C@H](C)CN1C(=O)N=c1ccn(-c2ccc(F)cc2C#N)[nH]1 2325727409 AOBTYOJXSUZKSP-KKSFZXQISA-N 433.487 4.319 30 50 IIEA C=CCc1cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 1125723 ZUJIVEDVNSGHIF-OAQYLSRUSA-N 425.525 4.296 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 8738925 IEYWGVWGUVITNK-IBGZPJMESA-N 435.505 4.337 30 50 IIEA COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1OC 9861106 SBIJMELSBZUWAB-JOCHJYFZSA-N 433.508 4.014 30 50 IIEA C=CCO[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1N=[N+]=[N-] 83436387 TYEQNJAZZVSANI-LDENHOCBSA-N 439.468 4.163 30 50 IIEA in-vitro CC[C@H](C)[C@H](/N=C(/O)N1CCCC1)C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 328593047 HTQGDZQHSQTJHI-KSSFIOAISA-N 437.466 4.254 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cc(OC)ccc3OC)C2)[C@H]1c1cccs1 2881370 OWLKKKYBAZYQBE-PSLXWICFSA-N 439.533 4.300 30 50 IIEA COc1ccc(CCN2CCC(CN(C)Cc3ccc(C#CC(C)(C)O)cc3)CC2)cc1 12592800 VMRDCRQYCVKZRK-UHFFFAOYSA-N 434.624 4.204 30 50 IIEA CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccccc1C(=O)O 13576801 USYSKAGSYWEZQY-ULJHMMPZSA-N 439.884 4.352 30 50 IIEA O=C(/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccncc1 19833060 OXYQRZPVTFOGPB-LKUDQCMESA-N 446.448 4.440 30 50 IIEA COc1ccc(/C=N/OCC(=O)N2C[C@@H](C)N(Cc3ccccc3)c3ccccc32)cc1 1875355083 ZNUCPOVKTDYVHF-CSWGWEJPSA-N 429.520 4.488 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 9375296 FECRVGQGAATOQG-LJQANCHMSA-N 444.325 4.372 30 50 IIEA C#CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 96308773 COXQVDBEMQQDOE-VWLOTQADSA-N 441.483 4.233 30 50 IIEA C=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(Cc2ccccn2)CC1 299781178 DHKKMEQWFXLQHV-UHFFFAOYSA-N 440.661 4.207 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1 1202408 RNCSENFSUFCITN-UUOWRZLLSA-N 433.504 4.326 30 50 IIEA O=C1N/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1cc(C(F)(F)F)ccc1Cl 9380373 CBEANKAMZWLDCG-MJGXDETHSA-N 427.835 4.229 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1C[C@@H]31 252428643 RVDYFDAXNLKYJU-SLNOAJCHSA-N 426.394 4.352 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(OC)c(O)c2)cc1 861231 JYWQQWHFOCWBAY-XMMPIXPASA-N 449.503 4.121 30 50 IIEA CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccccc1OC 9977375 GJHBAODNNSIXFB-YQMDHOPXSA-N 447.944 4.337 30 50 IIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C[C@@H]3CC=CCC3)CC2)C1=O 14882535 YJIFPUYQZRBLSP-UFHPHHKVSA-N 447.623 4.392 30 50 IIEA CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 1125355 XSUVTWJBSGUNIT-SIBVEZHUSA-N 436.515 4.477 30 50 IIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2055332 ATFUMQGFGILGDI-FQEVSTJZSA-N 441.524 4.046 30 50 IIEA CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)cc1 16247070 ASNQLSJLSWMQIE-QHCPKHFHSA-N 436.552 4.232 30 50 IIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1cccc(OC)c1OC 170615241 XHGTYVDXGACGAX-REWPJTCUSA-N 440.492 4.040 30 50 IIEA COc1ccc(/C=C/C(=O)c2ccccc2)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263585132 FLXGHFQBYWTLAK-KPVVVLSSSA-N 440.543 4.372 30 50 IIEA biogenic CN/C(=N\c1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2cccc(OC)c2)C1=O 18188821 WUFPSWBWHJVWRJ-INIZCTEOSA-N 438.336 4.274 30 50 IIEA COc1ccc(/C=N\Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc1 30295387 DMBNPDBHMPDUSZ-QFEZKATASA-N 445.483 4.284 30 50 IIEA O=C1C(Cl)=C(Nc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)=C1Nc1cccc([N+](=O)[O-])c1 2143477 UMJGTNDAQFHGMI-UHFFFAOYSA-N 449.206 4.080 30 50 IIEA CCCCOc1ccc(CN/C(O)=N/S(=O)(=O)c2ccc(OCCCC)cc2)cc1 22588973 HCSUUHFPKUDCAG-UHFFFAOYSA-N 434.558 4.437 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 217891322 OIUSUDTXTCDLGM-NLIBPXKJSA-N 442.423 4.481 30 50 IIEA biogenic C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 2948254 SEAWSXIUTWQBPD-OQLLNIDSSA-N 447.274 4.233 30 50 IIEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCc1nc(-c2ccccc2)no1 218562918 ZLRNUCFALIVJJE-UHFFFAOYSA-N 443.532 4.005 30 50 IIEA COCCOc1ccc(C#N)cc1NC(=O)N=c1[nH]nc(-c2ccc(C(C)C)cc2)s1 2325824920 VKTQKJUZGMBFAX-UHFFFAOYSA-N 437.525 4.291 30 50 IIEA COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OC 647712 PYZRWLPZUOUVNB-UHFFFAOYSA-N 432.314 4.167 30 50 IIEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 844220 OVQXXPRLZQWAOQ-HSZRJFAPSA-N 432.476 4.349 30 50 IIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2 2058771 CUTYDOZHHWPYHD-FQEVSTJZSA-N 429.900 4.402 30 50 IIEA COc1ccc(/C=N/n2c(S)nnc2C(F)(F)Cl)cc1COc1ccc(C#N)cc1 2790309 MKLGPSJZJULTAQ-YSURURNPSA-N 449.870 4.196 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccccc2)cc1 9009179 HDTSYCGTHQFZRF-OAQYLSRUSA-N 429.428 4.176 30 50 IIEA C=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 11617255 LMFSXYFAZSMQIW-VHXPQNKSSA-N 447.520 4.341 30 50 IIEA COCOc1ccc(NC(=O)[C@H](/N=C(/O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cc1 328599036 PXROUCOFMQWLCJ-GOSISDBHSA-N 435.864 4.199 30 50 IIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C 631176 VSGDFFAKXNJWIJ-SFHVURJKSA-N 448.500 4.329 30 50 IIEA CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(SCC(=O)O)C(=O)c3ccccc32)cc1 1926238 BXWWOKYIKNEEHJ-PTGBLXJZSA-N 443.546 4.060 30 50 IIEA CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)Nc2ccccc2O)C(=O)C1 12402133 XOIGTQOIHFJISW-UHFFFAOYSA-N 446.503 4.093 30 50 IIEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9380617 POAYUYOSSYKIEK-NRFANRHFSA-N 430.416 4.386 30 50 IIEA C=CCC1(CC=C)CCCCN1Cc1cnc(S(=O)(=O)CC(C)(C)C)n1CCOC 15076631 GIHDBHRJTIJPDE-UHFFFAOYSA-N 437.650 4.226 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1OC 19629838 YRQJSHGZUITBET-RCDICMHDSA-N 439.533 4.300 30 50 IIEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCC3 628517 CMYSUKTYUUGISO-UHFFFAOYSA-N 425.579 4.480 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(OC)c1 2843809 DQGGKRJCWSUKHC-MWTRTKDXSA-N 437.492 4.222 30 50 IIEA CCCN1C/C(=C\c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1 15636287 TUTNWNLXFZPBGL-OZNQKUEASA-N 437.536 4.483 30 50 IIEA C=CC[C@H]1CC=C[C@H](C)N1Cc1c(C(=O)N2C[C@H](C)O[C@H](C)C2)nc2ccc(Cl)cn12 1565514772 VLHPFROMLPCJKS-GNBUJSLZSA-N 442.991 4.332 30 50 IIEA Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c2[nH]cc(C#N)c12 1875319845 VHYGCWNUAKCXRT-UHFFFAOYSA-N 430.489 4.401 30 50 IIEA CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)c1 12029486 UVRLWEBLNNYRHD-NRFANRHFSA-N 435.474 4.080 30 50 IIEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl 13382049 BNNSDYASOWOGHY-GOSISDBHSA-N 434.275 4.437 30 50 IIEA COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(O)c1)C3=O 253405841 INIACRGCTLLWRM-VBNMEBLOSA-N 445.427 4.213 30 50 IIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC 1063999 OYGGDVYCWBXYPR-BXKMTCNYSA-N 433.504 4.238 30 50 IIEA O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1)c1ccccc1 2519950 LPIQMFPCCYGTEN-KOEQRZSOSA-N 430.485 4.371 30 50 IIEA CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCCCN 14243636 HXQRGYNEDCHJPJ-PKTZIBPZSA-N 438.701 4.251 30 50 IIEA in-vitro C=CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1 20193035 HOOXIYLSMVJTOX-HSZRJFAPSA-N 446.503 4.138 30 50 IIEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20264579 HBKLCOBZOBGYJC-JOCHJYFZSA-N 440.515 4.145 30 50 IIEA CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc1OC 16677240 UBECLZNRVVYWIX-JOCHJYFZSA-N 445.581 4.358 30 50 IIEA COc1ccc([C@@H](CNC(=O)c2cccc(COc3ccc(C#N)cc3)c2)N(C)C)cc1 1875258776 NAMJWYRZMYKIDJ-RUZDIDTESA-N 429.520 4.179 30 50 IIEA N#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1cccc(Cl)c1 19830930 FFLWGWDLTAXGDR-UHFFFAOYSA-N 436.880 4.114 30 50 IIEA O=C1/C(=N/Nc2nccs2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 100512760 KYVZVVOQWWCVPP-HKOYGPOVSA-N 430.518 4.486 30 50 IIEA COc1ccc(CN(C(=O)OC(C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)s2)cc1 675050758 UDWZZHVWRNFYPY-UHFFFAOYSA-N 446.378 4.393 30 50 IIEA O=C(C[C@@H]1S/C(=N/c2ccsc2)N(Cc2cccs2)C1=O)NCC(F)(F)F 1875265348 LDHADDYVCHYHRQ-DRPFOCBESA-N 433.502 4.010 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 9046405 FIEFWWDEICTJSX-GOSISDBHSA-N 439.468 4.167 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)cc1 217827882 DFIKXMGJSUSADN-VFAFIFLJSA-N 442.423 4.451 30 50 IIEA biogenic O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1 218091035 AINWALIFTSNMRP-HQOKVJKCSA-N 437.407 4.245 30 50 IIEA biogenic COc1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc1OC 15931612 SBNKCKLPNNUHEL-HSZRJFAPSA-N 433.508 4.014 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C 19928647 ILQXXRFTOSBFBY-QHCPKHFHSA-N 436.552 4.232 30 50 IIEA C=C(C)CN(CC)Cc1cc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)ccc1OC 45796246 IFHQLPZFIALOEH-ISKFKSNPSA-N 433.552 4.263 30 50 IIEA N#Cc1nc([C@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 1775975295 GRYVBPJLVMFKIK-PMACEKPBSA-N 446.482 4.007 30 50 IIEA CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC2)cc1 12037466 SRRQEPSWCJWXBI-UHFFFAOYSA-N 444.497 4.062 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc(OC)cc1 16731147 DEODPEUSHPCOIF-QFIPXVFZSA-N 440.515 4.063 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 95099892 LFXPLDZIRRNTBM-QHCPKHFHSA-N 443.503 4.117 30 50 IIEA CCOc1ccc(NC(=O)C[C@@H]2CC3=C(C[C@H](c4ccccc4C)CC3=O)NC2=O)cc1 334160513 GIJPLCAQBGZMCW-ROUUACIJSA-N 432.520 4.259 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccncc2)cc1 1082020 OMWPVKOYPSYAFK-NTKDMRAZSA-N 432.520 4.403 30 50 IIEA C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1nc2ccccc2s1 10324151 GPKBQLHNWQSSAN-UHFFFAOYSA-N 427.580 4.457 30 50 IIEA CCCCCCC[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 1772492979 IBLGFCZQHLJEGS-UAPVURFZSA-N 425.637 4.040 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1O 1064167 BPQALGNNHNBCBZ-UHFFFAOYSA-N 445.342 4.330 30 50 IIEA CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1128576 OGRSVWMXRBDVLI-HXUWFJFHSA-N 429.904 4.229 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(OC)c2)cc1 19760914 TVAJGULUGPHQMW-DEOSSOPVSA-N 433.504 4.415 30 50 IIEA N=C(N/N=C/c1cc(Cl)cc(Cl)c1O)N/N=C/c1cc(Cl)cc(Cl)c1O 96027687 VRJDYXYYOSTRAE-OXAZHYLESA-N 435.098 4.193 30 50 IIEA N#CC1(C#N)[C@@H](c2ccc(Br)cc2)O[C@@]23CCCCC[C@@H]2[C@@]1(C#N)C(=N)O3 229974951 BHVNHOIIUNPGEL-YAJHFMINSA-N 425.286 4.348 30 50 IIEA CC(C)(O)C#Cc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cc1 12429858 UJUOZKJMZJQSQR-DPPGTGKWSA-N 448.994 4.400 30 50 IIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 22146448 GQHBVTNFFRXCFK-FQEVSTJZSA-N 439.874 4.344 30 50 IIEA N#Cc1cc[n+](CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 43191304 SGQYWMXSBCRHRC-UHFFFAOYSA-O 425.390 4.391 30 50 IIEA COc1ccc(/C(C)=N\N=C2/NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1 12342843 VZKPCRZFHFKWIM-SLCIXIPPSA-N 432.343 4.012 30 50 IIEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 18086430 NBSYUHWBMVOGQB-LJQANCHMSA-N 435.823 4.426 30 50 IIEA COc1ccc(-c2nc(C#N)c(NCCSc3ccc([N+](=O)[O-])cc3)o2)cc1OC 1857800653 ORWPLFYKMLUHMH-UHFFFAOYSA-N 426.454 4.343 30 50 IIEA COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3sc4c(c3C#N)CCCC4)C2)cc1Cl 1062033 PRWPKKQEBOMDQG-GOSISDBHSA-N 445.928 4.301 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1438596 CQOCVPBYXNVPDE-WAIKUNEKSA-N 448.475 4.138 30 50 IIEA COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ncccn3)n2)cc1 6181827 PQYJIHVDDJVEBL-UHFFFAOYSA-N 445.426 4.168 30 50 IIEA Cc1cc(C)nc(/N=C2\N=C(O)C[C@@H](C(=O)O)N2c2ccc(Oc3ccccc3)cc2)n1 1264657 XSCDQWKZTVTHPP-IBGZPJMESA-N 431.452 4.193 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 8905026 BRPRMOSTARAHRK-ICSRJNTNSA-N 427.884 4.106 30 50 IIEA COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1)[N@+](C)(Cc1ccccc1)CC3)OCO2 248022159 JOXWNWICYQEYLB-LXFBAYGMSA-O 431.512 4.307 30 50 IIEA biogenic O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 263640149 ZEYVDXLQZVWIAP-NXEZZACHSA-N 429.304 4.457 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1 8818339 PYSANIVRAVCEND-QFIPXVFZSA-N 438.524 4.040 30 50 IIEA biogenic O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 8837837 WSCRJBWIGYJKLQ-PKOBYXMFSA-N 442.855 4.006 30 50 IIEA COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)c1 16731197 ZESIXULZFJAOKL-QFIPXVFZSA-N 448.450 4.016 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC 19867176 CEJHTXBETMKFLD-XDHUDOTRSA-N 433.504 4.238 30 50 IIEA CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cccc([N+](=O)[O-])c1 1118048 FIOKVNAKGPCTFZ-QGZVFWFLSA-N 440.525 4.381 30 50 IIEA COc1ccc(/C=C/c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1OC 8612859 CMDYZKWFMDXFRQ-JXMROGBWSA-N 435.480 4.406 30 50 IIEA CCn1c2ccccc2c2nnc(N/N=C/c3cccc(I)c3)nc21 8926457 JPWYUDHYHYETLI-RGVLZGJSSA-N 442.264 4.050 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)cc1 217696184 GXSGOOBNBJRLSE-DSDJNCIMSA-N 444.439 4.467 30 50 IIEA biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 8740970 SXUHZWQXTNXLGU-IBGZPJMESA-N 433.335 4.442 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccs1 16383078 MLNCGZXBMOIYRV-MPKWNAGQSA-N 443.565 4.237 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OC 636999 UQTBPFXBSSAGLZ-SFHVURJKSA-N 434.330 4.235 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 9362782 MTMMHWMQNKHJPT-JOCHJYFZSA-N 444.443 4.382 30 50 IIEA C=CCn1c(CN(C)Cc2ccc(C(=O)OC)cc2)nnc1SCc1cccc(F)c1 55072408 QLMDODFTXUJPSV-UHFFFAOYSA-N 440.544 4.314 30 50 IIEA Cc1c([C@@H](C)NC2CCN(c3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(C#N)cc1 952878819 JBJKCHHAUHDHNM-QGZVFWFLSA-N 429.524 4.101 30 50 IIEA N#Cc1ccc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857703199 XUCSQARASLFSFR-XMMPIXPASA-N 445.563 4.187 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 847599 JMPZAHWPFZRPSH-UUOWRZLLSA-N 433.504 4.326 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1018109 JUSOLKQQOQJNJS-SBUREZEXSA-N 448.475 4.138 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F 9993267 HQCLOJPPZCDZQV-HXUWFJFHSA-N 429.419 4.188 30 50 IIEA CC(C)[C@H]1[C@H](/C(O)=N/[C@H](C)Cn2ncc3ccccc3c2=O)CCN1C(=O)OC(C)(C)C 328593809 LNUCBRHHZZNTOS-AHRSYUTCSA-N 442.560 4.023 30 50 IIEA O=c1c(/C=N/c2cccc([N+](=O)[O-])c2)c(Nc2cccc([N+](=O)[O-])c2)nc2ccccn12 6475538 BXGHGPGCXRSLGA-LPYMAVHISA-N 430.380 4.005 30 50 IIEA CCOc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1OC 9334890 ZQYREOYHKLLJJE-RGVLZGJSSA-N 433.331 4.286 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(Cl)cc2)cc1 16700789 QCFYOGHHFDQLFM-FQEVSTJZSA-N 429.900 4.354 30 50 IIEA N#Cc1c(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)sc2c1CCC2 935960 KOEJKIIMKBUKCT-UHFFFAOYSA-N 432.530 4.186 30 50 IIEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 9559916 TZYNTBBLWVLDEB-AZUAARDMSA-N 435.520 4.497 30 50 IIEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253533557 NIJDYRWVCFKWIL-DDTKIYCKSA-N 445.556 4.297 30 50 IIEA biogenic O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 9007907 FSCMHIQVBSYGAD-HXUWFJFHSA-N 449.850 4.422 30 50 IIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1 9379754 JMLTXZGQPWDMRG-FQEVSTJZSA-N 427.884 4.130 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1cccc(F)c1 9010542 XMSFOOYNGRUAGV-ZVQQDINOSA-N 437.467 4.449 30 50 IIEA O=C(O)COc1ccccc1/N=N/C(=N/Nc1ccccc1OCC(=O)O)c1ccccc1 12407056 AZLSTTRAGKCUEV-AOWSIEKHSA-N 448.435 4.171 30 50 IIEA Cn1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 14407389 ZKPBRBMXYAXLSO-FKPXTBSCSA-N 431.495 4.404 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 19939342 PHOAYKUXPTWHLT-QFIPXVFZSA-N 436.552 4.133 30 50 IIEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1csc(-c2ccccc2)n1 328607128 UPOYIDQJCBWHGK-ICSRJNTNSA-N 426.542 4.277 30 50 IIEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)CCC(=O)N4C)n2)cc1OC 2325707462 AYUMVNLNQCYSFT-KRWDZBQOSA-N 447.516 4.226 30 50 IIEA COc1ccccc1[C@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCCCC(=O)O 6459054 VWRQZICNWDVWJO-QDEBQFNMSA-N 449.503 4.318 30 50 IIEA Cc1c(C(=O)N(C)C)sc(NC(=O)[C@H](C)Oc2cccc(C(F)(F)F)c2)c1C#N 16400507 KWEPLMVVRJDMNX-NSHDSACASA-N 425.432 4.055 30 50 IIEA CCOc1ccc(/C=N/Nc2nc(SCC(=O)C3C4CC5CC(C4)CC3C5)n[nH]2)cc1 20608312 YXYANOXDVKIAOJ-WYMPLXKRSA-N 439.585 4.383 30 50 IIEA N#CC1(C(=O)NCC[C@H]2CCCN(C(=O)c3c(Cl)cccc3Cl)C2)CC2(CC2)C1 1875332701 FVRWPXZBHAMTOD-OAHLLOKOSA-N 434.367 4.436 30 50 IIEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21 1109669 GXARCPXBBBLCSM-KRWDZBQOSA-N 426.719 4.157 30 50 IIEA CC(C)c1nc(N2CCN(C(=S)NCc3ccccc3)CC2)c(C#N)c2c1CCCC2 13756371 VDTVSDUUWKADAX-UHFFFAOYSA-N 433.625 4.152 30 50 IIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 1775976387 LQKGEXYAACLKAT-SFTDATJTSA-N 430.957 4.445 30 50 IIEA C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)cc1 12320333 KWPJMTWVTBRKAI-UHFFFAOYSA-N 425.532 4.036 30 50 IIEA N#Cc1ccccc1CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1 2932584 UWWSCLNCHCROLL-UHFFFAOYSA-N 433.514 4.368 30 50 IIEA CN(Cc1ccc(C#CCCO)cc1)C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1 11661578 TYIZHSVSKZWFMB-RUZDIDTESA-N 425.016 4.460 30 50 IIEA CNc1nc(N/N=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)nc(Nc2ccccc2)n1 13563025 QGNKTIXQWQSFEA-BUVRLJJBSA-N 447.503 4.001 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 861195 XQVCRZXCOWXCHU-HSZRJFAPSA-N 448.475 4.315 30 50 IIEA CCN(CC)c1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 5225691 VZHJVCLSYBHMJI-HYBUGGRVSA-N 438.568 4.223 30 50 IIEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(Cl)c1 20169150 DTJOWWBJRONBSI-OAQYLSRUSA-N 433.932 4.286 30 50 IIEA C#CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c2ccccc21 1008098 CHKCVWCXAHPBPL-BKUYFWCQSA-N 429.501 4.258 30 50 IIEA Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3/CCc4ccccc4C3=O)cc2)n1 6430329 SGVFQWKPIQGLPV-JXAWBTAJSA-N 434.521 4.019 30 50 IIEA CC(=O)c1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 100506350 RJFNOEPOLYFMSI-LVWGJNHUSA-N 427.420 4.016 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccn2)cc1 848069 LMVYDSZGXJTDGF-CJAUYULYSA-N 432.520 4.403 30 50 IIEA Cc1cc(C)nc(N/C(=N\S(=O)(=O)Cc2ccccc2)Nc2cccc(Cl)c2C)n1 13482876 XZSLRNGIQMRCGM-UHFFFAOYSA-N 443.960 4.465 30 50 IIEA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1c(F)c(F)c(F)c(F)c1F 2846158 CZVZTURUOCRFHM-UHFFFAOYSA-N 440.290 4.490 30 50 IIEA COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O 18030740 KTTPQKLBGLNHQS-HXUWFJFHSA-N 436.851 4.232 30 50 IIEA CCN1C(C(=O)c2ccccc2)=C(Nc2ccc(OC)cc2)c2ccccc2S1(=O)=O 978585 YYPNANNYJIMGOY-UHFFFAOYSA-N 434.517 4.383 30 50 IIEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 18212830 HBKLCOBZOBGYJC-QFIPXVFZSA-N 440.515 4.145 30 50 IIEA O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1 253411252 OKCYYSRTPGZRHT-HSGPEQJXSA-N 426.380 4.443 30 50 IIEA biogenic CCN(Cc1ccc(C#CCCO)cc1)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 11874943 DPCGIWVVWZXGQM-MHZLTWQESA-N 434.624 4.206 30 50 IIEA C=CCN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 15061950 YJTQVKNSHGPUJC-OAQYLSRUSA-N 437.565 4.055 30 50 IIEA COc1c(OC(C)=O)ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1[N+](=O)[O-] 2833829 JAPLUDSJEYHBIC-GDNBJRDFSA-N 444.490 4.432 30 50 IIEA Cc1ccc(CSc2nc(=O)c3c([nH]2)NC2=C(C(=O)CCC2)[C@@H]3c2ccncc2)cc1 5074936 JHXICTVCMWBYMM-IBGZPJMESA-N 430.533 4.330 30 50 IIEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)cc1 12744991 YVZTWGJPRUEHLC-JOCHJYFZSA-N 435.474 4.080 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(OC)cc1 15722465 MVKQXALUOUGMNW-JOPVOSQUSA-N 434.536 4.015 30 50 IIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc2c1OCO2 409413534 FVYAOHBOLDPCSA-DUPIZPNJSA-N 442.423 4.481 30 50 IIEA biogenic C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)NCC(F)(F)F)S/C1=N\c1ccccc1Cl 1875265366 UFKIZHXFYFRCQP-CPGSYZILSA-N 433.883 4.139 30 50 IIEA CCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2OC)c2ccccc2S1(=O)=O 1184107 GPHBOULFHXGEDG-UHFFFAOYSA-N 434.517 4.383 30 50 IIEA Cn1ncc(/N=C/c2ccc(COc3ccc(F)cc3F)o2)c1C(=O)NCc1ccco1 2798162 NKPGDXBELCLEEC-OPEKNORGSA-N 440.406 4.144 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9042047 CDCLIPISBUIMLF-QHCPKHFHSA-N 444.487 4.186 30 50 IIEA COc1ccc(F)cc1CN1CCN(c2cc(C)c(C#N)c3nc4ccccc4n23)CC1 19808697 DBAWPFCJRZCKJC-UHFFFAOYSA-N 429.499 4.138 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 1010079 AKHIVPTZZACQEC-FQEVSTJZSA-N 438.325 4.451 30 50 IIEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 13961517 GAKGKCXKUKUHAH-OAQYLSRUSA-N 437.883 4.082 30 50 IIEA C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)C1 252444532 WRUPKMHBDWBHDQ-ZOCZFRKYSA-N 438.528 4.290 30 50 IIEA COc1ccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c(OC)c1OC 9358759 PUFBEDJLAJKIHA-WSDLNYQXSA-N 428.514 4.303 30 50 IIEA Cc1c(Cc2ccccc2)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 19809087 WGQDCFRTKDZCGD-UHFFFAOYSA-N 425.536 4.003 30 50 IIEA CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O 100209227 PSRBIYSLILBBPZ-SFQUDFHCSA-N 426.450 4.147 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 9360356 JGOOYDOMPYBCSU-FQEVSTJZSA-N 428.554 4.065 30 50 IIEA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 12196605 QOCGFCGRLNKGBX-SQFSSCTGSA-N 449.547 4.291 30 50 IIEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc(OC)c1O 253414702 YHALNOBSVNJECD-SMLKNPDNSA-N 434.400 4.060 30 50 IIEA biogenic COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 4651060 TWFGYVZOFNAOTJ-QFIPXVFZSA-N 433.508 4.039 30 50 IIEA Cc1cc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1 25557967 UYKUHFTZRKMAQA-NMWGTECJSA-N 426.840 4.269 30 50 IIEA CSCCCCCC/N=C(/NCc1ccccn1)[C@H](C#N)C(=O)NC1CCCCC1 225503297 KNZHGMAJJAJSOT-NRFANRHFSA-N 429.634 4.082 30 50 IIEA COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C2=O)cc(OC)c1OC 263586442 UMWOSBYWHWKIIZ-QJVAEYLJSA-N 448.427 4.363 30 50 IIEA biogenic COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(O)c(OC)c2)cc1 19762599 XUKJXWYKVHYQPH-DEOSSOPVSA-N 449.503 4.121 30 50 IIEA O=S(=O)(c1ccc(Cl)cc1)N1CCC(/C(O)=N/Cc2noc3ccccc23)CC1 328591293 OFFGKQBCJHLHIW-UHFFFAOYSA-N 433.917 4.039 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1Cl 9008521 TYTQMPTYUIHQAP-IBGZPJMESA-N 448.972 4.330 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 9110598 XVYMAQQSDUEZSO-NRFANRHFSA-N 430.416 4.386 30 50 IIEA CN(Cc1ccc(C#CC(C)(C)O)s1)CC1CCN(CCc2ccc(F)cc2)CC1 12191817 OIJWZUNWPGZJCS-UHFFFAOYSA-N 428.617 4.396 30 50 IIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(C)Cc1cccc(OC)c1)C2 14537461 CKTVEJMZYKFZQZ-OAQYLSRUSA-N 436.600 4.083 30 50 IIEA COc1ccc(/C(C)=N/Nc2nc(SCC(=O)C3C4CC5CC(C4)CC3C5)n[nH]2)cc1 20608375 CWARRVCKERBTAT-DHRITJCHSA-N 439.585 4.383 30 50 IIEA N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc3ccccc23)n1 1857526974 GRFYRPPBQSTFAK-UHFFFAOYSA-N 427.439 4.107 30 50 IIEA C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(Br)c1 1159716 WPPBRDNQEYJBKA-UHFFFAOYSA-N 435.391 4.435 30 50 IIEA COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 27532919 XWYHHZFBAPYIGH-HSZRJFAPSA-N 447.535 4.342 30 50 IIEA COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 677320 IOLRGDBKWQQJNA-JOCHJYFZSA-N 425.525 4.491 30 50 IIEA C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1 15919353 FBTKIGVYWIEJFA-QFIPXVFZSA-N 447.491 4.018 30 50 IIEA N#Cc1c(N)nc2c(c1-c1ccc(OCc3ccc(F)cc3)cc1)c(=O)nc1sccn12 12374460 WWZKQYGGDZTDHK-UHFFFAOYSA-N 443.463 4.143 30 50 IIEA C#CCCC1(CCC(=O)Nc2ccc(F)c(NS(=O)(=O)Cc3ccccc3)c2)N=N1 2325894852 SWSPXHLJLBRIPR-UHFFFAOYSA-N 428.489 4.062 30 50 IIEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccs3)ccc2O1 703159 BCKMJNNFKZTVJX-SZNDQCEHSA-N 432.501 4.245 30 50 IIEA C=CCO[C@@H]1[C@@H](N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]21 228902100 TYEQNJAZZVSANI-JIKXHTODSA-N 439.468 4.163 30 50 IIEA in-vitro CCCCN(CCCC)CCCNC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 253488104 XACOJSKEQRDALU-XLRMEXJBSA-N 434.665 4.395 30 50 IIEA O=C(C[C@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)cc1Cl 15767482 SQGXTYYDIGUEIC-KMDAILJESA-N 427.338 4.005 30 50 IIEA C=CCn1c(S)nnc1-c1sc(N=C(O)[C@H]2CCN(Cc3ccccc3)C2)nc1C 328592556 AOPIMJKZABISRV-INIZCTEOSA-N 440.598 4.295 30 50 IIEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 836371 CASYEOORWWSNSQ-INIZCTEOSA-N 441.852 4.488 30 50 IIEA CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc(/C=N/[C@@H]3CCS(=O)(=O)C3)cc2)cc1 5613743 CJCDBCYRMMHDFS-HGJRANGGSA-N 425.550 4.209 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 15799584 LKOFHTWKCOFSSD-FQEVSTJZSA-N 438.871 4.250 30 50 IIEA 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)s1 169693509 AIPDHJPPNYVCHT-BJKKNDFBSA-N 431.554 4.011 30 50 IIEA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(F)cc1)=C2 263587581 IPHACIZFTHJBMS-UHFFFAOYSA-N 434.261 4.037 30 50 IIEA COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(OC)cc2)ccc1C#N 664159 YJSZXKLWHYGNCW-UHFFFAOYSA-N 433.489 4.146 30 50 IIEA C=CCCC(=O)NCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1 11911392 DIJCHPHVVBJYNR-UHFFFAOYSA-N 434.414 4.327 30 50 IIEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 16247079 FSCBCPLIORIVAR-IFMALSPDSA-N 439.483 4.372 30 50 IIEA C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)NCc1ccco1 17095087 HOBJVTBAAYXVNH-UHFFFAOYSA-N 426.586 4.225 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1O 253409814 MLWDKKAYZTYQDZ-MTEVNVADSA-N 444.439 4.467 30 50 IIEA biogenic C=CCn1c(SCC[C@H](N2CCOCC2)C(F)(F)F)nc2sc(C)c(C)c2c1=O 1875315245 MNNDMRPJHCQMAC-AWEZNQCLSA-N 447.548 4.006 30 50 IIEA COc1cc(OC)c(OC)cc1/C=N/n1c(-c2cccc(OC(C)C)c2)n[nH]c1=S 16995018 FVBGIJDGJHQCBM-WSDLNYQXSA-N 428.514 4.303 30 50 IIEA C=CCc1cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 1125718 ZUJIVEDVNSGHIF-NRFANRHFSA-N 425.525 4.296 30 50 IIEA COc1ccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 2786304 QSDJNAYNFZGZFZ-ZDXRRBIGSA-N 447.491 4.322 30 50 IIEA C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc1 22478696 OTNQLBGKKCXZBP-VKXGLNTFSA-N 432.505 4.122 30 50 IIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1)c1ccco1 8741431 PFLUNZKUXNEZGG-GOSISDBHSA-N 439.265 4.216 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(F)cc1 9010539 BGNDYJPZHOBKRQ-WIJYMUHASA-N 437.467 4.449 30 50 IIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)cc(OC)c1OC 17016940 GTONBXJDOLKZJE-FSJBWODESA-N 436.493 4.374 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC 19633959 YACXYTZXAXBETO-OAQYLSRUSA-N 441.524 4.166 30 50 IIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1ccc(OC)c(OC)c1 170615295 BHCNDCBWZCMWCZ-HYBUGGRVSA-N 440.492 4.040 30 50 IIEA C=CCn1c(SC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(OC)cc1 170640004 RVVBSNMCTLGWBH-MRXNPFEDSA-N 430.574 4.489 30 50 IIEA COc1ccc(CCN2C(=O)C[C@@H](C(=O)O)S/C2=N\c2ccc(Cl)cc2)cc1OC 13372225 WEGSTLHFAJRVGC-NKWDDMGQSA-N 448.928 4.006 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1C 24116245 QBYHSEIRQGQYSA-QHCPKHFHSA-N 434.536 4.008 30 50 IIEA Cc1ccccc1C(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1 2519914 UAHKHWSUZJQIBQ-OEAKJJBVSA-N 428.897 4.180 30 50 IIEA CCOC(=O)SC1=N/C(=C\c2cc(Br)cc(OC)c2OC)C(=O)S1 6491985 FTHYZGUECRFWPY-POHAHGRESA-N 432.317 4.326 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1 13130982 HGZQMIUAYXOXMW-OAQYLSRUSA-N 449.532 4.178 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1F 16729326 MSOYSQGXDAKJIE-NRFANRHFSA-N 436.414 4.147 30 50 IIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)c1OC 218109340 JQGRXDBGSWWJRO-BCUAHEQISA-N 429.428 4.156 30 50 IIEA biogenic C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)cc2)cc1 2085991 XGIFSCQBTHGSBU-QHCPKHFHSA-N 429.476 4.172 30 50 IIEA C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(OC)cc2)cc1 2085992 XGIFSCQBTHGSBU-HSZRJFAPSA-N 429.476 4.172 30 50 IIEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1 263586129 QMOJGOLHYGQLEH-GFIJVFARSA-N 442.423 4.236 30 50 IIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC 847642 YCFFKSUQPBGSCB-XDHUDOTRSA-N 433.504 4.238 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F 2757497 VFRKGDHBWQSFGX-LJQANCHMSA-N 437.458 4.499 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 2928367 UFWZNGZHLGPJHI-CPJSRVTESA-N 447.531 4.246 30 50 IIEA CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O 20445318 COATXBHZYVUJQP-UHFFFAOYSA-N 428.463 4.255 30 50 IIEA C=C(C)Cn1c(SCC(=O)Nc2nccs2)nc2sc3c(c2c1=O)CCCC3 2846993 POQQWTDLEGQTAS-UHFFFAOYSA-N 432.596 4.100 30 50 IIEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 4008748 FRIIQROATIRGLM-JOCHJYFZSA-N 432.455 4.036 30 50 IIEA O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCCN1Cc1ccc(C#CCO)s1 15075908 YTUXGWRPZHHVLF-QHCPKHFHSA-N 447.560 4.272 30 50 IIEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc1OC 13568517 HNKLLJOFKLPUCW-UYAOXDASSA-N 435.520 4.495 30 50 IIEA CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1[N+](=O)[O-] 16346277 KGRZPSFVZWOUJN-MRXNPFEDSA-N 440.525 4.381 30 50 IIEA C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OCC 2850791 QRLOQITZJSEHIV-HSZRJFAPSA-N 449.503 4.257 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1Cl 8903502 HRZUULKUYCEQSD-HXUWFJFHSA-N 446.906 4.018 30 50 IIEA O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 13584462 NKBJYAGIAMKBNQ-HXUWFJFHSA-N 444.399 4.076 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl 20230294 XKSGIQXTUFNZBO-IBGZPJMESA-N 449.334 4.142 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1O 2856145 CLUGBCWECYTVQI-UHFFFAOYSA-N 445.342 4.330 30 50 IIEA CO/N=C/c1ccc(C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1 253433548 YCYZTXINIDPDHP-WATSXHCISA-N 425.529 4.443 30 50 IIEA O=C([C@H](C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(O)(F)F 1857777576 DPPIEXSGZYVZJT-SFOWXEAESA-N 446.081 4.423 30 50 IIEA COc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2 19913883 DMFWGTFCYCQVNI-UHFFFAOYSA-N 437.536 4.465 30 50 IIEA C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(C)s2)c1 12649410 WCFAUVHSAZFQIK-UCQKPKSFSA-N 431.514 4.150 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 35824063 BIFSILTYBYLFQP-PBPSECFOSA-N 439.533 4.425 30 50 IIEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(=O)CCC(=O)O)C[C@@]12C 257356572 JBBNFGYRYNBDIH-BTPIWGNASA-N 430.541 4.110 30 50 IIEA CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OC 1167359 JKGKUWHKYQSXPN-UHFFFAOYSA-N 434.229 4.161 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1F 16731487 MLELJQYFYLTFJC-QHCPKHFHSA-N 445.494 4.374 30 50 IIEA C=CCOc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1 16648139 GEALZCYMXXVQTH-UHFFFAOYSA-N 432.567 4.010 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccn2)cc1 848070 LMVYDSZGXJTDGF-AVRWGWEMSA-N 432.520 4.403 30 50 IIEA COc1ccc(N(C(C)=O)C2=C(NCc3ccccc3)C(=O)c3ccccc3C2=O)cc1 23549879 WLJDGVCXEWVLHW-UHFFFAOYSA-N 426.472 4.129 30 50 IIEA C#CCCn1c(N(C)CCc2ccccc2[N+](=O)[O-])nnc1C(F)(F)Oc1ccccc1 1875333248 KMZPKBUIPNAWKH-UHFFFAOYSA-N 441.438 4.017 30 50 IIEA C=CCc1ccccc1OCCOc1c(I)cc(C=O)cc1OC 2866691 YTPZORJJGJAKBS-UHFFFAOYSA-N 438.261 4.299 30 50 IIEA O=[N+]([O-])c1cc(S(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc1Cl 100850162 QXMUTRARPSEJJF-UHFFFAOYSA-N 439.639 4.448 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 225348302 LBAJQQNSBUZYPU-DJCMIQKBSA-N 428.517 4.132 30 50 IIEA COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 1181840 OIINNTJTTNUORI-UHFFFAOYSA-N 440.496 4.282 30 50 IIEA Cc1c(Cc2ccccc2)c(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 19911735 VSLKWXXQAWDOGE-UHFFFAOYSA-N 439.563 4.393 30 50 IIEA C=C(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F 95708012 OICRDFIVTSEVJJ-UHFFFAOYSA-N 430.141 4.006 30 50 IIEA in-vitro COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1 8818340 PYSANIVRAVCEND-JOCHJYFZSA-N 438.524 4.040 30 50 IIEA biogenic Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc3c(ccc4ccccc43)oc2=N)c1C#N 17096914 AXSYERURIPKGHB-UHFFFAOYSA-N 430.489 4.261 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)[C@@H]1c1ccccc1F 19771452 SMUWBXOYAPXZFC-NPMXOYFQSA-N 435.451 4.089 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 100438885 QKEXVHYWWUXESV-OAQYLSRUSA-N 441.439 4.386 30 50 IIEA COc1ccccc1C(=O)N1[C@H](C(O)=Nc2ccc3nc(C)nn3c2)C[C@H]2CCCC[C@@H]21 328596921 BNKISAPFJHACCD-UXPWSPDFSA-N 433.512 4.108 30 50 IIEA CCCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O 8612293 SDKPZIIFBSOQNX-UHFFFAOYSA-N 427.522 4.242 30 50 IIEA COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1)[N@@+](C)(Cc1ccccc1)CC3)OCO2 248022161 JOXWNWICYQEYLB-NEKDWFFYSA-O 431.512 4.307 30 50 IIEA biogenic CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 1118049 FIOKVNAKGPCTFZ-KRWDZBQOSA-N 440.525 4.381 30 50 IIEA CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1 96324541 GDWHLRABXMDTLD-HXUWFJFHSA-N 437.521 4.012 30 50 IIEA C=C(Cl)COc1cc(CN(C(=O)CC2CCCC2)[C@H]2CCCCNC2=O)ccc1OC 11813969 MBJPJXIVCBTNQV-FQEVSTJZSA-N 448.991 4.404 30 50 IIEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Br)c2)no1 13550960 YNPRDTHROFERMD-INIZCTEOSA-N 429.226 4.121 30 50 IIEA O=C1Nc2ccc(-c3ccccc3)cc2C1=NNc1nc(-c2ccccn2)nc2c1CCC2 741813011 ISZIZKLIXPFBGC-UHFFFAOYSA-N 432.487 4.463 30 50 IIEA C=CCn1c(SCC(=O)NCc2ccccc2)nc2scc(-c3ccco3)c2c1=O 952434 JSUXCSWKSWUZFX-UHFFFAOYSA-N 437.546 4.313 30 50 IIEA CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 4075305 ZIXLCROFGGIYDT-QHCPKHFHSA-N 445.519 4.361 30 50 IIEA N#Cc1ccccc1COc1cccc(C(=O)NCc2nc(-c3cccc(F)c3)no2)c1 225612608 LCIMPLZSRDRUJP-UHFFFAOYSA-N 428.423 4.256 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1 675148 YZBNWSFABFKJIG-JXFKEZNVSA-N 435.442 4.396 30 50 IIEA biogenic COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1OC 1154553 VAPUTWYEIUWWGL-QFIPXVFZSA-N 444.487 4.186 30 50 IIEA C=CCOc1ccccc1CN1CCC(O)(Cc2cc(-c3cccc(OC)c3)no2)CC1 11843409 YJGQPSIXTHYZBX-UHFFFAOYSA-N 434.536 4.485 30 50 IIEA CC(C)(C)SCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 1848443836 FOCRXWDRYSGWEY-HKCQAQHESA-N 432.626 4.097 30 50 IIEA Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccc(I)c1)CCCC3 2831455 GOYIKQPVHMYACZ-KEBDBYFISA-N 449.317 4.132 30 50 IIEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 9089061 VDNUFFLQOUBNLS-JOCHJYFZSA-N 431.444 4.192 30 50 IIEA CCCc1cc(=O)[nH]c(N/C(=N/C(=O)[C@H](CC)c2ccccc2)Nc2ccc(F)cc2)n1 18154657 ZXKMQTJBKZKECL-HXUWFJFHSA-N 435.503 4.462 30 50 IIEA CC(C)(C)c1ccc(S(=O)(=O)C[C@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1 1119694 RSXSYSWYQFTVOA-LJQANCHMSA-N 444.622 4.056 30 50 IIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 17196048 OHTQIHLYONGFJG-QFIPXVFZSA-N 433.508 4.138 30 50 IIEA COC(=O)c1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 16011790 JWZUKYIVAFRKAJ-YTFSRNRJSA-N 439.515 4.490 30 50 IIEA CC1(C)CC(=O)C2=C(C1)NC(SCC#N)=C(C(=O)O)[C@@H]2c1ccc(Br)cc1 2049513532 SVQOHLACNXWMKB-OAHLLOKOSA-N 447.354 4.332 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC 847639 YCFFKSUQPBGSCB-MZNJEOGPSA-N 433.504 4.238 30 50 IIEA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H](C)[C@]45O[C@@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 1772492648 MGAZFFQYKGEHGK-FKUWWMLDSA-N 446.584 4.386 30 50 IIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 17196051 OHTQIHLYONGFJG-JOCHJYFZSA-N 433.508 4.138 30 50 IIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2[C@@H]1CC=CCC1 226620009 FDBBSRGOFHTTJI-NIYFSFCBSA-N 449.595 4.145 30 50 IIEA COc1ccc(OCc2cc(/C=N/n3c(SC)nnc3C(F)F)ccc2OC)cc1 2790338 GXDPMFMBIDTTTL-FOKLQQMPSA-N 434.468 4.416 30 50 IIEA C=C(Cl)CSc1nnc(CNC(=O)c2ccc(C)cc2)n1-c1ccc(OC)cc1 12149459 RJALKPMSIXQGTR-UHFFFAOYSA-N 428.945 4.359 30 50 IIEA Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20057701 DVABCSVUZZIKBB-QHCPKHFHSA-N 436.552 4.312 30 50 IIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(OC)cccc1OC 253425862 FFCNLIKDUFNZCB-HXOBKFHXSA-N 440.492 4.040 30 50 IIEA COc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](/N=C(/O)c2ccccc2)c2ccccc2)cc1 328592479 VULRRCBIMUUIGS-JTSKRJEESA-N 432.476 4.312 30 50 IIEA C#C[C@]1(O)CCN(C(=O)NC[C@@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)C1 1875333315 NYNGMUUJFKVSAH-MBSDFSHPSA-N 442.346 4.386 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1O 861260 XAWYNZKQEPRQGP-XMMPIXPASA-N 433.504 4.155 30 50 IIEA C=CCn1c(CN(C)Cc2ccc3c(c2)OCO3)nnc1SCc1cccc(F)c1 11787264 XMFIOTDUFPYEQT-UHFFFAOYSA-N 426.517 4.256 30 50 IIEA CCOC(=O)/C(=N\Nc1ccccc1Br)C(=O)CSc1ccc(C)cc1 2913337 VJKYNRZPIGXZKU-PYCFMQQDSA-N 435.343 4.450 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Br)cc2)cc1 9560055 CCAMVBSQNHOVRT-CRAIPNDOSA-N 426.310 4.462 30 50 IIEA N/C(Cc1ccc(Cl)c(Cl)c1)=N\OC(=O)c1ccc(I)cc1 13880365 UXHPPTZFTJNSLI-UHFFFAOYSA-N 449.075 4.270 30 50 IIEA COc1cc(/C=N/n2c(SC)nnc2C(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1 2791640 KNFUQHQMMPEUKW-LSHDLFTRSA-N 449.439 4.316 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 239203150 RVDYFDAXNLKYJU-WDYSCTGBSA-N 426.394 4.352 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC 1198833 HZZPTSVJNKWOJA-HSZRJFAPSA-N 429.472 4.482 30 50 IIEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 6378641 DRZZNUGSLHCCCF-AQTBWJFISA-N 441.505 4.256 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 9272757 RHVMTLXDXXUXSD-SFHVURJKSA-N 430.298 4.064 30 50 IIEA O=c1c(/C=N/NC(=S)Nc2ccccc2)c(Sc2ccccc2)nc2ccccn12 3093434 YZIXOQYJDWTPGR-HZHRSRAPSA-N 431.546 4.166 30 50 IIEA C=CCOc1ccc(/C=C/C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C2)cc1OC 252498543 REKGOKUDISZHBY-XMZCSZCVSA-N 444.572 4.425 30 50 IIEA Cc1ccc(-c2cc(C(=O)N3CCN(c4nccnc4C#N)C[C@@H]3C)c3ccccc3n2)cc1 757435914 DAICFYRRACHIPN-IBGZPJMESA-N 448.530 4.223 30 50 IIEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 8818070 YUXLPPCXYSONBT-MRXNPFEDSA-N 441.852 4.488 30 50 IIEA N#Cc1nc([C@@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 1775975297 GRYVBPJLVMFKIK-VQTJNVASSA-N 446.482 4.007 30 50 IIEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 9559914 TZYNTBBLWVLDEB-UYAOXDASSA-N 435.520 4.497 30 50 IIEA COc1ccc(Br)cc1/C=C1/S/C(=N/c2ccc(C(=O)O)cc2)NC1=O 13914655 HIZXWYJCHRLEMK-OQLLNIDSSA-N 433.283 4.048 30 50 IIEA C=CCC(O)(CC=C)CNC(=O)c1cc(OC)ccc1OC1CCN(C2CCCC2)CC1 20453324 XMVCZDQCRLYKEE-UHFFFAOYSA-N 442.600 4.094 30 50 IIEA CCN1CCC(N2CCC(/C(O)=N/CCc3ccc(OC(F)(F)F)cc3)CC2)CC1 328592703 BMMWQILVDSZYKH-UHFFFAOYSA-N 427.511 4.281 30 50 IIEA Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1 2810245 HKVBDXHFZPAQHN-UHFFFAOYSA-N 436.597 4.479 30 50 IIEA Cc1cccc(Br)c1C(O)=Nc1cccc(C(=O)N2CCC[C@H](CO)C2)c1 328596399 NFPCTGYIEDGOKU-HNNXBMFYSA-N 431.330 4.238 30 50 IIEA C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 2073794 PIJWFONLEJHEGG-HXUWFJFHSA-N 438.509 4.346 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 9861208 WXEHXSHIDHNNIQ-QHCPKHFHSA-N 430.552 4.390 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 19535574 OPKJYNGHXAQGCC-DEOSSOPVSA-N 433.504 4.415 30 50 IIEA CN/C(=N\c1cc(Cl)ccc1Cl)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 100651563 CPZICPDOMQWKDB-MRXNPFEDSA-N 438.336 4.274 30 50 IIEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9089062 VDNUFFLQOUBNLS-QFIPXVFZSA-N 431.444 4.192 30 50 IIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(O)c2)C4=O)cc1 253414844 YUEGVLQGJMJVIF-WQFTWXBESA-N 444.439 4.467 30 50 IIEA biogenic CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3cc(Cl)c(OC)c(OC)c3)S2)cc1 15932056 BUEJPSVMDDRMDQ-GZTJUZNOSA-N 446.912 4.426 30 50 IIEA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 55153585 CMTNLHALUZTZAX-VWLOTQADSA-N 443.584 4.398 30 50 IIEA C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O 2482518 JYUDDTYIGIRYRH-UHFFFAOYSA-N 445.496 4.285 30 50 IIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1C 9271688 QXEKIXFADPSQBD-QHCPKHFHSA-N 436.552 4.314 30 50 IIEA Cc1cc2nc(N3CCCN(Cc4ccc(C#CC(C)(C)O)cc4)CC3)nc(C)c2cc1C 14960496 MBFOQLLCXZWEEM-UHFFFAOYSA-N 442.607 4.390 30 50 IIEA C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1ccccc1 19636777 CGXLUOANEPOFFU-UHFFFAOYSA-N 442.566 4.272 30 50 IIEA C=CCN(Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1 20451396 ASXLEKRTKLVHBF-XMMPIXPASA-N 435.593 4.331 30 50 IIEA Cc1ccc(-c2csc3ncn(CCC(O)=Nc4ccc5nc(C)nn5c4)c(=O)c23)cc1 328592208 NOPOFTFRQRJMRM-UHFFFAOYSA-N 444.520 4.463 30 50 IIEA C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(OCCCC)cc3)nn2c1=O 16701308 BMHJRPVMWAIPTJ-LTGZKZEYSA-N 433.533 4.109 30 50 IIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)nc1C 17160039 YRRUVFJXBRBHDZ-GOSISDBHSA-N 448.500 4.411 30 50 IIEA N#Cc1c(N)nc(SCC(=O)Nc2nc3ccccc3s2)c(C#N)c1-c1cccs1 20406633 RFMHQTGXCNLKTG-UHFFFAOYSA-N 448.558 4.476 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl 20230291 XKSGIQXTUFNZBO-LJQANCHMSA-N 449.334 4.142 30 50 IIEA C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1 2850808 YWGVFMIFEIQLPC-UHFFFAOYSA-N 431.612 4.393 30 50 IIEA C=CCC(O)(CC=C)CNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12386509 BRGJAHJKMVXYEI-UHFFFAOYSA-N 448.607 4.386 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 19535571 OPKJYNGHXAQGCC-XMMPIXPASA-N 433.504 4.415 30 50 IIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1ccc(OC)c(OC)c1 170615296 BHCNDCBWZCMWCZ-YKSBVNFPSA-N 440.492 4.040 30 50 IIEA COCCCn1c(=O)c2ccccc2n2c(S[C@H](C#N)c3ccc(Cl)cc3)nnc12 253400937 AFUFPJYJBMFATP-GOSISDBHSA-N 439.928 4.091 30 50 IIEA Cc1ccc(-c2nc3ccc(F)cc3n2C(C)C)cc1NC(=O)Cn1ncc(C#N)c1N 1875332733 HSJYVKOXPSHARD-UHFFFAOYSA-N 431.475 4.021 30 50 IIEA CCc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2880663 JHDLGFKUJZRJHY-UHFFFAOYSA-N 447.560 4.458 30 50 IIEA O=[N+]([O-])c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1 16675635 BNEADPVNBHZGJP-OEAKJJBVSA-N 436.451 4.099 30 50 IIEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1 263584760 AGVFQGJATWQOII-WVGJEZMVSA-N 442.423 4.236 30 50 IIEA biogenic COc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 2083517 SRCMIDZIPNJARG-XMMPIXPASA-N 433.504 4.285 30 50 IIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)s1 6444679 HEFNVTXVSDCJSJ-INIZCTEOSA-N 429.860 4.422 30 50 IIEA C=CCOc1cccc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccccc4F)CC3)O2)c1 11966329 IAVOOKATAWQTPO-QHCPKHFHSA-N 438.543 4.334 30 50 IIEA COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c1OC 13568498 ZNAGAUVKGKDHCC-PXNSSMCTSA-N 435.520 4.495 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(Cl)cc2)cc1 16700786 QCFYOGHHFDQLFM-HXUWFJFHSA-N 429.900 4.354 30 50 IIEA N#Cc1nc([C@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 1775975296 GRYVBPJLVMFKIK-UXHICEINSA-N 446.482 4.007 30 50 IIEA COc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC 710567 GUVNGNREKQBPDZ-DEOSSOPVSA-N 447.531 4.458 30 50 IIEA Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1 8680593 OLEYDHPWPMZKIR-UHFFFAOYSA-N 439.200 4.188 30 50 IIEA C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sccc1C#N 19644121 VWPBGDNKYQSCJZ-UHFFFAOYSA-N 445.957 4.360 30 50 IIEA COc1ccccc1[C@H]1CC[C@H](C)CN1C(=O)N=c1ccn(-c2ccc(F)cc2C#N)[nH]1 2325727406 AOBTYOJXSUZKSP-HRAATJIYSA-N 433.487 4.319 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1 675135 YZBNWSFABFKJIG-OXQOHEQNSA-N 435.442 4.396 30 50 IIEA biogenic COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Br)cc2)cc1 9560054 CCAMVBSQNHOVRT-YJBOKZPZSA-N 426.310 4.462 30 50 IIEA C=CCN(CC=C)C(=O)c1c(CCc2ccccc2)n(Cc2ccccn2)c(C)cc1=O 12243050 GMNVRPWSIQNQMS-UHFFFAOYSA-N 427.548 4.199 30 50 IIEA C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1OCC 16361313 DLLPTZZWVNOYHK-OAQYLSRUSA-N 425.460 4.056 30 50 IIEA CC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 19535703 VUFSTPBNSHUMHT-XMMPIXPASA-N 431.488 4.323 30 50 IIEA C#CCOc1c(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)cccc1OC 16266665 ZSLWQKIYDZCYDI-AQTBWJFISA-N 425.282 4.276 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 20081254 UGGRLACPPQTAGY-QHCPKHFHSA-N 436.552 4.232 30 50 IIEA COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC1CCCC1 1126716 BFYRFRWEDXJKFR-QGZVFWFLSA-N 439.375 4.161 30 50 IIEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 2531353 LQHXCXAMSZCBFK-LSHDLFTRSA-N 426.325 4.039 30 50 IIEA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 9191430 ZUVZRGOAYCVGIH-HHXXYDBFSA-N 425.554 4.405 30 50 IIEA COCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 9662077 VWLXWRDIXRVKAR-IBGZPJMESA-N 441.867 4.320 30 50 IIEA COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1OC 1154554 VAPUTWYEIUWWGL-JOCHJYFZSA-N 444.487 4.186 30 50 IIEA N#Cc1ccc(Oc2cc(N3CCOCC3)nc(-c3ccc(Br)cc3)n2)cc1 3140691 KZCUTDBIJFCWAQ-UHFFFAOYSA-N 437.297 4.407 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 19956369 WPJDCYQPHJWULN-JOCHJYFZSA-N 440.515 4.063 30 50 IIEA COc1ccc(OC)c(/C=C2\CN(C(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1 20470072 QCIYCSABLHIRGB-HGEIODPWSA-N 437.536 4.481 30 50 IIEA O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1C[C@H]1CCCO1 252634245 WLPQUXWWPXYFKN-MXVFCOJPSA-N 449.576 4.306 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1O 253415081 ZNULVGCFZRLRJM-HQOKVJKCSA-N 430.412 4.164 30 50 IIEA biogenic CCOc1cc(Br)c(F)cc1N=C(O)CCn1ncc(=O)c2ccccc21 328593788 JLJZBNZBTOMBQE-UHFFFAOYSA-N 434.265 4.375 30 50 IIEA COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1O 12346949 PXJYRRPEHXCVPD-FQEVSTJZSA-N 431.492 4.493 30 50 IIEA COC(=O)c1c(NC(=O)CSc2nc(C(F)(F)F)cc(C)c2C#N)sc(C)c1C 13882140 GDLRJCIXATYELP-UHFFFAOYSA-N 443.472 4.476 30 50 IIEA C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)cc1OCC 15010669 AWRQNSPVDJZBCN-HMAPJEAMSA-N 435.501 4.325 30 50 IIEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1 19883225 CZZFJKOYTNOHJN-INIZCTEOSA-N 425.337 4.195 30 50 IIEA Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(OCCN(C)C)cc1 1775988458 DPJRYHUKMFQXPJ-MFKUBSTISA-N 432.549 4.256 30 50 IIEA C=CCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 2932284 NUAYMSGZQVZDCB-UHFFFAOYSA-N 436.533 4.007 30 50 IIEA CCCC/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1 4100091 ADSLEKXDYZQLKR-VHVXKRGMSA-N 438.553 4.179 30 50 IIEA C#CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 13471646 IMCFVMXMGABFRP-FQEVSTJZSA-N 439.899 4.017 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F 16731104 UEIMWDUTYCZLEP-HXUWFJFHSA-N 436.395 4.414 30 50 IIEA C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 2830814 QAIOCBGBNYQIEE-RVDMUPIBSA-N 438.270 4.248 30 50 IIEA O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 8818011 NKBJYAGIAMKBNQ-FQEVSTJZSA-N 444.399 4.076 30 50 IIEA CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1 96324542 GDWHLRABXMDTLD-FQEVSTJZSA-N 437.521 4.012 30 50 IIEA COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC 248244335 GDWBRFLOONFRAK-ZLNRFVROSA-N 442.519 4.209 30 50 IIEA CC[C@H](NC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1)c1ccc(C)c(F)c1 1465332588 LPVNMMIJVXHMAX-YXQVCNHYSA-N 446.548 4.220 30 50 IIEA C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 2073793 PIJWFONLEJHEGG-FQEVSTJZSA-N 438.509 4.346 30 50 IIEA CCCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CCC2 4066239 GUZIIJSIPWNWEN-QHCPKHFHSA-N 427.541 4.413 30 50 IIEA CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)ccc1OCc1ccccc1 959049 KOWNVXHQOFMTIS-FQEVSTJZSA-N 439.313 4.498 30 50 IIEA C=C(Cl)Cn1c(=O)c(CNC[C@@H]2COc3ccccc3O2)cc2ccc(SC)cc21 15003312 WNVKWVWLTPPBBW-GOSISDBHSA-N 442.968 4.406 30 50 IIEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1OC 9374265 IDAVOGDCWGCYDW-NRFANRHFSA-N 425.481 4.091 30 50 IIEA C=CCn1c(CN(C)Cc2nc3ccccc3n2C)nnc1SCc1cccc(F)c1 12242102 WZAFEOOCNHJTQX-UHFFFAOYSA-N 436.560 4.414 30 50 IIEA COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 12342951 MWOATAHZVOECOJ-YYLNTILESA-N 444.491 4.371 30 50 IIEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)c1 856651 OEWSSAKLNIGHIQ-QHCPKHFHSA-N 445.471 4.495 30 50 IIEA CCC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)(C(=O)OC)C(F)(F)F 2191727 XZKIUYITRVHPBQ-WYRIXSBYSA-N 445.507 4.140 30 50 IIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(O)c2)C4=O)cc1 253414843 YUEGVLQGJMJVIF-AIRTYWKNSA-N 444.439 4.467 30 50 IIEA biogenic O=C(C[C@H]1S/C(=N/c2ccsc2)N(CC2(C3CC3)CCC2)C1=O)NCC(F)(F)F 1875265339 CKYGTKGMPHVWCK-QVINMUBDSA-N 445.532 4.329 30 50 IIEA COc1cc(/C=N/N=C2/NC(=O)[C@H](Cc3ccccc3)S2)ccc1OCc1ccccc1 1139754 HEEWFPYBZZIYFD-LRULAXNGSA-N 445.544 4.438 30 50 IIEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4cccs4)n3)c2C#N)C1 12364965 MGLDKFHRYYYXOI-GFCCVEGCSA-N 426.571 4.124 30 50 IIEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@@H](O)CN1CCSCC1 16276255 NAQXSOZREVBEGG-LBPRGKRZSA-N 445.557 4.202 30 50 IIEA COc1ccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2oc(CO)nc2C#N)cc1 1857800795 OQECNIWYKWFFLM-JOCHJYFZSA-N 434.883 4.334 30 50 IIEA Cc1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C(O)c3ccccc3S2(=O)=O)c(C)c1 716108 LXFMHLHQSMZTNZ-UHFFFAOYSA-N 447.512 4.300 30 50 IIEA COc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OCc3ccccc3C#N)cc2)c1 1875258787 SISHXXBVUNMDAU-QGZVFWFLSA-N 430.460 4.330 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 1172917 LKOFHTWKCOFSSD-HXUWFJFHSA-N 438.871 4.250 30 50 IIEA Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl 1185128 NIQVUGRQBIXLRJ-AERZKKPOSA-N 432.098 4.330 30 50 IIEA COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1CSc1ccccn1 1217156 JHJQPBMLGNCYPW-OEAKJJBVSA-N 427.551 4.003 30 50 IIEA CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1O 2877813 KXMHDEVXRPVYCQ-UHFFFAOYSA-N 439.566 4.213 30 50 IIEA CC(C)(O)C#Cc1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3cccn3)cc2)s1 12582795 KMERUYFSTAOAIR-HSZRJFAPSA-N 448.592 4.049 30 50 IIEA O=[N+]([O-])C1=C/C(=[N+](/[O-])O)c2ccccc2[C@@]12SC1=CC=CC=CC1=[N+]2Cc1ccccc1 13778235 XKCHQQOQCLQNHP-XMMPIXPASA-N 444.492 4.113 30 50 IIEA COc1ccc(/C=N/OCC(=O)N2C[C@H](C)N(Cc3ccccc3)c3ccccc32)cc1 1875355082 ZNUCPOVKTDYVHF-BJRSOBTISA-N 429.520 4.488 30 50 IIEA NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1 4259948 OFLIZDQVBIUABR-CVKSISIWSA-N 427.533 4.285 30 50 IIEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1cccs1 2859445 UZEIZTATHGADJM-AWEZNQCLSA-N 442.566 4.000 30 50 IIEA CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCOC 9272792 ZDZPTSUCMIWWCL-JOCHJYFZSA-N 439.508 4.017 30 50 IIEA COc1cc(N/C(=N/C(=O)c2ccccc2)Nc2nc(C)cc(C)n2)c(OC)cc1Cl 9428141 ANLWTZGKGMCDFX-UHFFFAOYSA-N 439.903 4.484 30 50 IIEA CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](O)[C@H]1O 70669866 HVUMOYIDDBPOLL-NEUULRRLSA-N 430.626 4.273 30 50 IIEA biogenic,in-man CCN(CC)c1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 8916459 HMMYVALOEVGGHX-DEOSSOPVSA-N 440.584 4.469 30 50 IIEA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2ccc(C#CCCO)cc2)C1 12713539 FVQKTSWLELBTKQ-MHZLTWQESA-N 435.564 4.035 30 50 IIEA CCOc1cc(/C=C2\SC(=S)N(/N=C/c3ccc(O)c(OCC)c3)C2=O)ccc1O 13774591 PMDZIQBTCLMAQD-TZRLVWCCSA-N 444.534 4.131 30 50 IIEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)O)C[C@@]12C 257356573 JBBNFGYRYNBDIH-WPYPAFOOSA-N 430.541 4.110 30 50 IIEA COc1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 1009976 HSGKVSFPACJJNL-HSZRJFAPSA-N 433.508 4.014 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1 19761143 OFZGERXMSRETKW-XOBRGWDASA-N 446.341 4.139 30 50 IIEA biogenic O=C(O)COc1cccc(C(=O)/C=C/c2ccc(Cn3cc(Br)cn3)cc2)c1 1875322449 TXFRJOQRRFYBCI-CMDGGOBGSA-N 441.281 4.053 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2ccc(O)cc2)o1 799376 LWHCFIGCJRCNEK-INIZCTEOSA-N 425.466 4.051 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(CC)cc2)cc1 16731556 XULCLGLCJDDYSJ-QHCPKHFHSA-N 435.520 4.429 30 50 IIEA COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 19536514 NFRRZBKEFJOPDY-QHCPKHFHSA-N 431.488 4.185 30 50 IIEA C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc2ccccc2n1 1049031 ASLJZALRPNDJIP-UHFFFAOYSA-N 446.492 4.318 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 252327495 HFROJLWGUORVJS-DHDJLHHMSA-N 432.907 4.306 30 50 IIEA CCOc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4067863 LSYYKARBUHEXHS-HXOBKFHXSA-N 439.552 4.412 30 50 IIEA biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)nc1C 8743766 PKAZIAHPLWQDEA-QGZVFWFLSA-N 434.473 4.021 30 50 IIEA Brc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 16671213 HNNNWBVPRTVAPZ-PXLXIMEGSA-N 444.381 4.061 30 50 IIEA Cc1cc(C)cc(-n2nc(C)c(Br)c2NS(=O)(=O)c2cccc(C#N)c2)c1 225392884 ANUFCIHWYQCWDY-UHFFFAOYSA-N 445.342 4.233 30 50 IIEA CCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 2706965 YZJBITSWPZLZLK-ZDUSSCGKSA-N 439.821 4.007 30 50 IIEA CCOc1ccccc1N/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1nc(C)cc(C)n1 15415853 DHIJWCMFRRJSFK-UHFFFAOYSA-N 439.541 4.069 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 9110597 XVYMAQQSDUEZSO-OAQYLSRUSA-N 430.416 4.386 30 50 IIEA CC1=C([C@H](C)[C@@H]2NC[C@H](C)C[C@@H]2O)CC[C@@H]2C3=C(C(=O)[C@H]12)[C@]1(C)CC[C@@H](O)CC1=CC3 253484711 JEOLXONPOHXANX-ILXISDQESA-N 425.613 4.085 30 50 IIEA C=CCc1cccc2cc(C(=O)Nc3ccc(I)cc3)c(=O)oc12 716855 URJPDXSMVKLERF-UHFFFAOYSA-N 431.229 4.378 30 50 IIEA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 1195267 DRPAZXKCWFOAOK-UHFFFAOYSA-N 431.583 4.171 30 50 IIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 9007908 FSCMHIQVBSYGAD-FQEVSTJZSA-N 449.850 4.422 30 50 IIEA Cc1ccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)cc1C 18152122 XHFAVRGBVFUCMZ-NXVVXOECSA-N 428.311 4.280 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccnc2)cc1 19770382 DNGHPWDDLCINAY-CYFREDJKSA-N 432.520 4.403 30 50 IIEA C=CCNC(=O)c1cc(I)ccc1NC(=O)c1ccccc1Cl 2841769 JYXMODHCRVPPBL-UHFFFAOYSA-N 440.668 4.113 30 50 IIEA CCCCCCCCCCCCn1c(S[C@@H](C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C 100692700 LEKZTSVLDUVVNV-KRWDZBQOSA-N 436.622 4.414 30 50 IIEA O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1 218090947 AINWALIFTSNMRP-SOFYTKRASA-N 437.407 4.245 30 50 IIEA biogenic CCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 1058260 NHDCJFMLCSDPQW-FSJXIACGSA-N 436.508 4.325 30 50 IIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)cs1 12412771 OAGAJRJCCZJYHH-NRFANRHFSA-N 449.532 4.000 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 20188481 ZJNAPALOBYUUGJ-NRFANRHFSA-N 442.943 4.269 30 50 IIEA Cc1nc(C#N)c(N2CCC(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)CC2)o1 170607605 REQHRTLFPGZUOA-UHFFFAOYSA-N 429.452 4.112 30 50 IIEA C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)SC1=S 2993605 KLRAKIYJAGKQOH-RGEXLXHISA-N 442.518 4.440 30 50 IIEA CC(=O)/C(=N\Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 25693721 COAGJYUNZXQKME-NJNXFGOHSA-N 447.407 4.166 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 100182589 XYXVFTSWXINOOS-BMBSNXPDSA-N 425.828 4.039 30 50 IIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1 1461127 ZRTJEUJHCCMWOX-GEDLKBKPSA-N 445.943 4.295 30 50 IIEA C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(OC2CCCC2)cc1 17102590 VLFVAMQTSQBAES-UHFFFAOYSA-N 438.553 4.454 30 50 IIEA COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1 688549 XDMXAGBKZMJCJN-QHCPKHFHSA-N 433.508 4.014 30 50 IIEA O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 8905078 OURLWVORESITJL-FQEVSTJZSA-N 444.399 4.076 30 50 IIEA CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)Nc2ccccc2)C(=O)C1 12402132 FEYJBOKMNPCZTA-UHFFFAOYSA-N 430.504 4.387 30 50 IIEA C=CCOc1ccccc1CN1CCC(c2nnc(SCc3ccncc3)n2C)CC1 12726808 VCBJWEKZCLIGSF-UHFFFAOYSA-N 435.597 4.447 30 50 IIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C[C@H]3CC=CCC3)CC2)C1=O 14882532 YJIFPUYQZRBLSP-CUBQBAPOSA-N 447.623 4.392 30 50 IIEA C=CCc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc(OC)c1O 16265736 HUCNSZBXNLDZTG-CDYFAGBUSA-N 438.505 4.451 30 50 IIEA Cc1cc(C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)no1 16400248 SFXPAQDOYXFDHV-UHFFFAOYSA-N 430.276 4.456 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1ccoc1 719885 BQJGCBSMDAIWAP-UHFFFAOYSA-N 426.498 4.020 30 50 IIEA O=S(=O)(c1ccc(O)c(/N=C/c2ccc[nH]2)c1)c1ccc(O)c(/N=C/c2ccc[nH]2)c1 1232652 XAPUOLQWDAGEFZ-BKHCZYBLSA-N 434.477 4.088 30 50 IIEA Cn1ncc(C(O)=Nc2nc(-c3ccc(Br)cn3)cs2)c1-n1cccc1 328591558 JSRKBXNVKOSDLL-UHFFFAOYSA-N 429.303 4.128 30 50 IIEA C=CCO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1N=[N+]=[N-] 72099098 TYEQNJAZZVSANI-YTAOHXRWSA-N 439.468 4.163 30 50 IIEA in-vitro C#CC(C)(C)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 1031972 WLKFVBMEMVFSES-UHFFFAOYSA-N 432.545 4.224 30 50 IIEA CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](O)[C@H]1O 72266953 NWGKJDSIEKMTRX-UTCLBZQQSA-N 428.610 4.049 30 50 IIEA in-man C=C1C[C@@H]2[C@@H]3CC[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 1772492073 NDWXMYIKFODOCL-ODKAPRIQSA-N 442.552 4.119 30 50 IIEA C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 2829462 GQQIJCKPWPNSSZ-XDHOZWIPSA-N 425.462 4.195 30 50 IIEA Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 8818412 NHCXPSFSACOPRP-HSZRJFAPSA-N 443.503 4.351 30 50 IIEA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(C#CCCO)cc2)CC1 12195750 FOXGZRVFQLZWSB-UHFFFAOYSA-N 439.983 4.462 30 50 IIEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 2739726 XHLFUYKINXKJKE-XMMPIXPASA-N 431.488 4.169 30 50 IIEA Cc1cc(C(F)(F)F)nc(NC(=O)NC(=O)c2cccc(OC(F)(F)C(F)F)c2)n1 3628892 ZXAIZTRVNIEPBX-UHFFFAOYSA-N 440.275 4.002 30 50 IIEA CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccccc1 12417126 DVXLMZBLBCHPBJ-BHQWEUPHSA-N 439.871 4.445 30 50 IIEA C=CCN(Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 14956145 DLVDBWLOAUZQDQ-QHCPKHFHSA-N 435.593 4.331 30 50 IIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 96101652 LLWLYQJNTYUGNZ-HXUWFJFHSA-N 439.874 4.344 30 50 IIEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 105208978 WGCPBYBEOQDXQU-MRCRVKHKSA-N 437.839 4.039 30 50 IIEA CCc1c(C)sc(NC(=O)[C@@H]2CC(c3cc(Cl)c(OC)cc3OC)=NO2)c1C#N 1061978 QZOQMCVAISGRPI-SFHVURJKSA-N 433.917 4.293 30 50 IIEA CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O 8214460 HVUMOYIDDBPOLL-XWVZOOPGSA-N 430.626 4.273 30 50 IIEA biogenic,in-man C#CC[C@H](CC(=O)N1CCCN(C(=O)C[C@@H](CC#C)c2ccccc2)CC1)c1ccccc1 2325724267 WOUJQOIGFZVNCY-KAYWLYCHSA-N 440.587 4.442 30 50 IIEA CCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 4067861 LSYYKARBUHEXHS-SBUREZEXSA-N 439.552 4.412 30 50 IIEA biogenic N#Cc1c(N)nc2c(c1-c1ccc(OCc3ccccc3)cc1)c(=O)nc1sccn12 12376541 OHLKHIDXHRLENU-UHFFFAOYSA-N 425.473 4.004 30 50 IIEA CSc1nnc(C(C)(C)C)c(=O)n1N/C=C(/Cc1ccccc1)C(=O)c1ccccc1 25584683 OGYVJDVKVLFIRO-MNDPQUGUSA-N 434.565 4.211 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 95099891 LFXPLDZIRRNTBM-HSZRJFAPSA-N 443.503 4.117 30 50 IIEA CC(C)(O)C#Cc1ccc(CN2CCCC[C@H]2C(=O)Nc2ccc(-n3cccn3)cc2)s1 12582798 KMERUYFSTAOAIR-QHCPKHFHSA-N 448.592 4.049 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1C[C@@H]31 239203151 RVDYFDAXNLKYJU-BUJXUYPKSA-N 426.394 4.352 30 50 IIEA COc1cc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1OC(C)=O 245253649 KFXHIJXMFRDODQ-UHFFFAOYSA-N 441.531 4.342 30 50 IIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C 253499536 JBBNFGYRYNBDIH-YYRGJEDZSA-N 430.541 4.110 30 50 IIEA biogenic C#CCCC1(CCC(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](NC(=O)OC(C)(C)C)C2)N=N1 2325894888 WJOQEYWOOZPUBQ-VQTJNVASSA-N 442.535 4.391 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1203994 WHNOTLGSIJOLOU-QHCPKHFHSA-N 448.475 4.315 30 50 IIEA COC(=O)Nc1ccc(S(=O)(=O)ON=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1 3095594 FDLOGOIBPRQDBA-UHFFFAOYSA-N 448.541 4.454 30 50 IIEA CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)ccc1O 4067991 FIZWGONPSISODT-OAQYLSRUSA-N 431.554 4.055 30 50 IIEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccc(Cl)cc3)NC2=O)cc1 15768187 CCPNXPZQVSHLQB-PYGAFPFSSA-N 444.944 4.079 30 50 IIEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 19823253 SPROYDIZXLYCEB-UHFFFAOYSA-N 444.600 4.418 30 50 IIEA C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1 6029514 UOQFMSFQACWONY-XKZIYDEJSA-N 433.942 4.356 30 50 IIEA CC(C)c1noc(CCCN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)n1 218543920 LCOHOJYKVPORIJ-UHFFFAOYSA-N 443.960 4.115 30 50 IIEA C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 19973811 WZDKHNJPJIKYAK-UHFFFAOYSA-N 425.912 4.452 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1O 253409816 MLWDKKAYZTYQDZ-SLCIXIPPSA-N 444.439 4.467 30 50 IIEA biogenic COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1OC 731418 LFWCQNOTFHKIKZ-BUVRLJJBSA-N 441.553 4.054 30 50 IIEA Cc1cccc(Br)c1C(O)=Nc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1 328596400 NFPCTGYIEDGOKU-OAHLLOKOSA-N 431.330 4.238 30 50 IIEA C=CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1 1127910 RMDCFYSRXQTSJC-LJQANCHMSA-N 427.888 4.091 30 50 IIEA COC(=O)c1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 1220241 HHLDUIHZYGCINJ-DEOSSOPVSA-N 445.515 4.227 30 50 IIEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 16247077 FSCBCPLIORIVAR-IRLDBZIGSA-N 439.483 4.372 30 50 IIEA C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C/I)COC(C)(C)O1 39144360 QBTXQAPHNNGNGP-LELNBSJKSA-N 430.282 4.237 30 50 IIEA O=c1c(/C=N\CCc2ccccn2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 109969180 CVTOPNDMALDMSV-XYGWBWBKSA-N 425.517 4.499 30 50 IIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2[C@@H]1CC=CCC1 226620016 FDBBSRGOFHTTJI-BCHFMIIMSA-N 449.595 4.145 30 50 IIEA CN(C(=O)Nc1ccc(Oc2ccccc2C#N)nc1)C1CCN(c2ccncc2)CC1 2325732505 NUDCSZNSQJIOGJ-UHFFFAOYSA-N 428.496 4.273 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccncc2)cc1 19770473 ZCTQSLLTLQQLJQ-HSZRJFAPSA-N 432.520 4.438 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C 19928644 ILQXXRFTOSBFBY-HSZRJFAPSA-N 436.552 4.232 30 50 IIEA Cc1c([C@H](C)NC2CCN(c3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(C#N)cc1 952878818 JBJKCHHAUHDHNM-KRWDZBQOSA-N 429.524 4.101 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 1020258 IPWWFPPCBNGCTN-MRXNPFEDSA-N 430.247 4.468 30 50 IIEA CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(COc3cccc(Cl)c3)o2)cc1 17099233 APHQSWIWOZBYRG-LPYMAVHISA-N 434.901 4.223 30 50 IIEA CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1cc([N+](=O)[O-])ccc1O 19644459 SECXLDHUOXWQHN-LJQANCHMSA-N 446.463 4.392 30 50 IIEA C#CC[C@@]1(C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)CCCN1C(=O)OC(C)(C)C 408515011 FMKRQVUCPVCASG-QHCPKHFHSA-N 445.947 4.198 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 2894471 QQXUHVVAPKWCDG-LJQANCHMSA-N 448.357 4.243 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1Cl 16731795 LMMAYHODLTYRCS-HXUWFJFHSA-N 429.900 4.272 30 50 IIEA CSc1nnc(C(F)F)n1/N=C/c1cc(Br)c(Br)s1 2788755 VCIIERAPNWSKRO-LZWSPWQCSA-N 432.113 4.406 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cc(OC)ccc3OC)C2)[C@@H]1c1cccs1 2881367 OWLKKKYBAZYQBE-QKFKETGDSA-N 439.533 4.300 30 50 IIEA COc1cccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC 19535465 JWPMNJFFUMUNRY-QHCPKHFHSA-N 433.504 4.415 30 50 IIEA N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2575666 YEHSIHZGTLVMLZ-IBGZPJMESA-N 426.472 4.483 30 50 IIEA Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccc(C#CC(C)(C)O)cc2)c1 12712013 YTFLHJYTTPVORF-XMMPIXPASA-N 427.548 4.419 30 50 IIEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1cccs1 2859446 UZEIZTATHGADJM-CQSZACIVSA-N 442.566 4.000 30 50 IIEA COc1cccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c1OC 18068230 ZCENSOIDKONUBO-QFIPXVFZSA-N 433.508 4.014 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 35824060 BIFSILTYBYLFQP-KXNSMUHISA-N 439.533 4.425 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1438598 CQOCVPBYXNVPDE-QMHKHESXSA-N 448.475 4.138 30 50 IIEA C=C1C[C@@H]2[C@@H]3CC[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 1772492076 NDWXMYIKFODOCL-ZIIXUDKGSA-N 442.552 4.119 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2nccn2C)cs1 19874557 BWCYWHJEHOJVJI-HXUWFJFHSA-N 443.594 4.305 30 50 IIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1cc(OC)ccc1OC 170619958 OUOOMVUXUAAODH-GBXCKJPGSA-N 440.492 4.040 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)cc1 217827950 DFIKXMGJSUSADN-GFIJVFARSA-N 442.423 4.451 30 50 IIEA biogenic N#Cc1c(N)nc2c(c1-c1ccc(OCc3cccc(F)c3)cc1)c(=O)nc1sccn12 12428773 IUOVPYDHUQHEMK-UHFFFAOYSA-N 443.463 4.143 30 50 IIEA O=C(/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccnc1 19912540 WVEBJBZZCHOCAO-LKUDQCMESA-N 446.448 4.440 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccn1 2522410 HWTGQQKGDCFLAD-UHFFFAOYSA-N 430.331 4.019 30 50 IIEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1O 12346935 PXJYRRPEHXCVPD-HXUWFJFHSA-N 431.492 4.493 30 50 IIEA Cc1ccccc1COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)cc1 12463048 BMCMTILMQSJYMK-UHFFFAOYSA-N 439.500 4.313 30 50 IIEA Fc1cc(F)c(F)c(OCc2ccc(/C=N/n3c(S)nnc3-c3ccco3)o2)c1F 20617914 YMGPJWOBBKELIL-HCGXMYGOSA-N 438.362 4.437 30 50 IIEA C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1ccc(Cl)cc1 100509902 UZWSKQOUOUAMPZ-IMQYADFFSA-N 435.336 4.307 30 50 IIEA CCCCCCCC[S@@](=O)[C@@H]1CS(=O)(=O)C[C@H]1[S@@](=O)CCCCCCCC 245309783 GJEMEMLEWOKQCH-JHESGUABSA-N 440.737 4.370 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccs1 718676 SHGUFXGHVBJHTO-UHFFFAOYSA-N 428.539 4.100 30 50 IIEA O=C1N/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl 1181487 CBEANKAMZWLDCG-RRDOOKONSA-N 427.835 4.229 30 50 IIEA C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCC 16474232 KMKCUWNVPKDIPV-HHHXNRCGSA-N 442.515 4.442 30 50 IIEA C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(C(=O)OCC)cc4)nnc12)CCCC3 17197441 MBMWWGYQQQOGML-UHFFFAOYSA-N 449.536 4.091 30 50 IIEA C[C@H](C(=O)Nc1nc(CNC(=O)[C@H](C)c2cccc(C#N)c2)cs1)c1cccc(C#N)c1 486342840 KSJZQTHGXDIMFC-CVEARBPZSA-N 443.532 4.049 30 50 IIEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8972635 CBUOARVLIZHVBP-OAQYLSRUSA-N 430.416 4.386 30 50 IIEA O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 8905082 OURLWVORESITJL-HXUWFJFHSA-N 444.399 4.076 30 50 IIEA C[C@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F 114882718 DDFOUSQFMYRUQK-JLCFBVMHSA-N 437.475 4.243 30 50 IIEA CCOc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 1129906 AASUAHBRBTYSHP-MRXNPFEDSA-N 448.342 4.096 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 229968916 KBOUVPHBLTYJCY-CPPWRTKFSA-N 425.828 4.039 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 2739164 PONAQKGWSRFFED-QHCPKHFHSA-N 448.475 4.185 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc(OC)cc1 16731150 DEODPEUSHPCOIF-JOCHJYFZSA-N 440.515 4.063 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 245226734 JRTKRFFENADNHW-MWBOZSKGSA-N 432.907 4.306 30 50 IIEA C[C@H](Oc1ccc(F)c(F)c1)C(O)=NN=C(O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 328591459 CCPGNIISTTVROA-STQMWFEESA-N 427.448 4.207 30 50 IIEA O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9380544 IMLOGXREFZNWHO-QFIPXVFZSA-N 428.444 4.416 30 50 IIEA COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 19972782 ZOQUBAXSSNEJLD-QFIPXVFZSA-N 425.525 4.491 30 50 IIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)s1 6444664 HEFNVTXVSDCJSJ-MRXNPFEDSA-N 429.860 4.422 30 50 IIEA Cc1ccc(-c2nnc(CCC(=O)N[C@@H](C#N)c3cccc(Br)c3)o2)cc1 1875363407 HIZPPSWREIDNIS-KRWDZBQOSA-N 425.286 4.121 30 50 IIEA COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(OC)c1OC 1473657 ZMGAKDNEULERDJ-ZVBGSRNCSA-N 439.324 4.449 30 50 IIEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O 2286283 WPAQUCJBQVSGJP-LGMDPLHJSA-N 440.594 4.135 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 9360360 JGOOYDOMPYBCSU-HXUWFJFHSA-N 428.554 4.065 30 50 IIEA N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccc(Br)c2)n1 12548815 QFSPHDSDHYHDMR-UHFFFAOYSA-N 439.269 4.177 30 50 IIEA C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl 15723139 NFDNJDNCPYIOQI-OQLLNIDSSA-N 447.274 4.233 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F 16805565 WTRRYXPNNFGTTD-HXUWFJFHSA-N 436.395 4.414 30 50 IIEA C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 2938422 QWWPPXXUFBREEN-QHCPKHFHSA-N 428.492 4.239 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(F)cc2)cc1 8863521 CWMBZWCBJKLIFW-OAQYLSRUSA-N 425.456 4.357 30 50 IIEA CCCCCCCCn1c(N/N=C(C)/C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 101186789 COBGNFYCVREHPC-VYGZRYIGSA-N 436.560 4.285 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1O 253405302 IFNHWSZHBPHSEX-BYINCCNUSA-N 430.412 4.164 30 50 IIEA biogenic N#Cc1ccc(-c2cn(CCCCNC(=O)C(F)(F)/C=C/c3ccccc3)nn2)cc1F 2325870673 JZHVSXKBHPGQSO-ZHACJKMWSA-N 439.441 4.201 30 50 IIEA C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3 628150 PJUCMYGQRMMWQC-UHFFFAOYSA-N 440.546 4.227 30 50 IIEA CCCCCCC[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 252460770 IBLGFCZQHLJEGS-RAYAKCHVSA-N 425.637 4.040 30 50 IIEA biogenic COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccncc2)cc1 1024681 ZCTQSLLTLQQLJQ-QHCPKHFHSA-N 432.520 4.438 30 50 IIEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 1112958 DHEIKKRHNFJOJO-UHFFFAOYSA-N 438.553 4.111 30 50 IIEA N#CCCn1cc(/C=N/Nc2nc(C(F)(F)F)nc3ccccc23)c(-c2ccncc2)n1 1875264020 BYAHNSQNRIAKOS-KKMKTNMSSA-N 436.401 4.267 30 50 IIEA C=CCNc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-] 9971752 ZWFKXDHOVHPTNS-UHFFFAOYSA-N 438.572 4.448 30 50 IIEA C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1nccs1 12379146 FCFWNOJEHWHYCK-UHFFFAOYSA-N 435.575 4.224 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1 13451530 PDRCSSJFHPAZHX-JOCHJYFZSA-N 439.508 4.103 30 50 IIEA C=CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 1127908 RMDCFYSRXQTSJC-IBGZPJMESA-N 427.888 4.091 30 50 IIEA C#CCCC1(CCC(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2nc(C(C)(C)C)cs2)C3)N=N1 2325887199 XVADQSPAMRQJNQ-IRXDYDNUSA-N 428.602 4.223 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1018106 JUSOLKQQOQJNJS-UZUQRXQVSA-N 448.475 4.138 30 50 IIEA C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 2836938 UEPIWEOAKYUTAL-UHFFFAOYSA-N 448.508 4.175 30 50 IIEA Cc1cccn2c(=O)c(/C=N/c3cccc([N+](=O)[O-])c3)c(Nc3cccc([N+](=O)[O-])c3)nc12 2273387 DDDOPLYMICKWGG-YDZHTSKRSA-N 444.407 4.314 30 50 IIEA C[C@@H](Oc1ccc(F)c(F)c1)C(O)=NN=C(O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 328591457 CCPGNIISTTVROA-OLZOCXBDSA-N 427.448 4.207 30 50 IIEA O=C(O)CN=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1 1857777822 VUBRHJODHJLCIB-DEOSSOPVSA-N 441.531 4.212 30 50 IIEA COc1cccc(C(=O)NC(=Nc2cc(Cl)ccc2OC)Nc2nc(C)cc(C)n2)c1 1268584 KGQDWOUUJZKALY-UHFFFAOYSA-N 439.903 4.294 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Cl)OCO2 12385032 UFPSIIOJOXIKRI-VKFHIQHVSA-N 440.883 4.300 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1018108 JUSOLKQQOQJNJS-GAJHUEQPSA-N 448.475 4.138 30 50 IIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccco1 8743817 HLTJGUWDKMKLNV-SFHVURJKSA-N 439.265 4.216 30 50 IIEA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 245312622 WNFITYMNYKCNAY-TZRRMPRUSA-N 439.471 4.008 30 50 IIEA COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC 252694362 JOMAEHBZUXNYRX-MECRVEKRSA-N 448.556 4.159 30 50 IIEA biogenic CCC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)(C(=O)OC)C(F)(F)F 2191726 XZKIUYITRVHPBQ-NSPYISDASA-N 445.507 4.140 30 50 IIEA N#Cc1nc([C@@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 1775975298 GRYVBPJLVMFKIK-WOJBJXKFSA-N 446.482 4.007 30 50 IIEA C#C[C@@]1(O)CCN(C(=O)NC[C@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)C1 1875333316 NYNGMUUJFKVSAH-WZONZLPQSA-N 442.346 4.386 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 8663459 SZCYWZOUDYGDRY-JOCHJYFZSA-N 448.450 4.016 30 50 IIEA CCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O 8846471 IHQCEIPHLWJJAR-IBGZPJMESA-N 446.297 4.351 30 50 IIEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O 12342660 LZZRLWAHOQNNJR-WOJGMQOQSA-N 427.865 4.287 30 50 IIEA CCOC(=O)c1noc(C)c1CSc1nc(C(F)F)cc(-c2cn(C)nc2C)c1C#N 13640979 OOOKCIZTCMDLOR-UHFFFAOYSA-N 447.467 4.365 30 50 IIEA CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CC/N=C(/O)[C@@H]1Oc2ccccc2O[C@@H]1C 328600776 ZRXQCKBJCDXYNJ-LYHRCORUSA-N 435.524 4.295 30 50 IIEA O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(Br)cc1 1595184 TZTMMARQEIVZQJ-UHFFFAOYSA-N 434.933 4.145 30 50 IIEA CCOC(=O)[C@@H]1C/C(=C/c2ccc(C(=O)O)cc2)C(=O)/C(=C/c2ccc(C(=O)O)cc2)C1 253393228 WTYUUMHLQSLPIT-QZARGEEGSA-N 434.444 4.092 30 50 IIEA C=CCn1c(SCC(=O)N2CCCCCC2)nc2scc(-c3ccco3)c2c1=O 1130646 PTGHVKPZQVGTEE-UHFFFAOYSA-N 429.567 4.399 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1203988 WHNOTLGSIJOLOU-HSZRJFAPSA-N 448.475 4.315 30 50 IIEA O=C(C[C@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)c(Cl)c1 8687361 DCHVGLNMLANBGA-KMDAILJESA-N 427.338 4.005 30 50 IIEA Cc1cccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 2585023 BGGSLPGVBUEQTD-OEAKJJBVSA-N 428.897 4.180 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16731466 JCRFLDDBLSWAIN-JOCHJYFZSA-N 432.451 4.316 30 50 IIEA Cn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 18268946 ZKPBRBMXYAXLSO-LBNSCNNUSA-N 431.495 4.404 30 50 IIEA CCCN1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1 22204926 UEVDRQYVQBOZRP-ZIOPAAQOSA-N 437.536 4.483 30 50 IIEA C=C(Cl)CSc1nnc(CNC(=O)c2ccc(F)cc2)n1-c1ccc(OC)cc1 11912602 QTRYZZUPSHXDNU-UHFFFAOYSA-N 432.908 4.190 30 50 IIEA N#Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c(F)c1 16362067 HNJSXCYYBSEMJI-UHFFFAOYSA-N 432.474 4.411 30 50 IIEA C#CCn1c(C(=O)N2CCC3(CC2)C[C@@H]3N(Cc2ccsc2)C(C)=O)cc2ccccc21 2325828492 INLRZEWMWLGQFO-DEOSSOPVSA-N 445.588 4.379 30 50 IIEA COc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCC3)c(OC)c1 663991 QKIDNUNHWVAQMN-UHFFFAOYSA-N 437.443 4.209 30 50 IIEA C=CCN1C(=O)[C@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21 1066723 JUFQHHYIILHTID-QFIPXVFZSA-N 428.326 4.368 30 50 IIEA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc(C)c(C)c1C#N 1124961 ASJNTPOOXZARKW-UHFFFAOYSA-N 438.372 4.443 30 50 IIEA O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 8846443 QZBDWWITWCVKAP-QFIPXVFZSA-N 447.418 4.072 30 50 IIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 9007874 HYSYWDKPQBGTFR-FQEVSTJZSA-N 449.850 4.422 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 8738338 SIQGSJBSHNMKJV-QFIPXVFZSA-N 429.476 4.042 30 50 IIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)s1 8739876 FLMGEXGKFPHADW-KRWDZBQOSA-N 441.534 4.478 30 50 IIEA Cc1ccc(C)n1CCN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1 638298 SKZMYSWWWMSFBR-UHFFFAOYSA-N 438.579 4.088 30 50 IIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)ccc1OCC(C)C 9339534 YFAHFVPSTPKBIE-OAQYLSRUSA-N 442.581 4.231 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1F 16731490 MLELJQYFYLTFJC-HSZRJFAPSA-N 445.494 4.374 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 19885482 WVQKXNOVPSVHPD-QHCPKHFHSA-N 434.536 4.008 30 50 IIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)ccc1O 263585257 GUAZEPXKIYFEMK-SLCIXIPPSA-N 444.439 4.467 30 50 IIEA biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1 8440673 WANZHSGORVKRIJ-OAQYLSRUSA-N 425.456 4.005 30 50 IIEA COc1cc(OC)c(OC)cc1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 13617530 FKRWYFVVOIQDAM-VFCFBJKWSA-N 445.563 4.454 30 50 IIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 96101653 LLWLYQJNTYUGNZ-FQEVSTJZSA-N 439.874 4.344 30 50 IIEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)c1cc(OC)ccc1OC 1076983 BGGYWJQJFNTFOG-UHFFFAOYSA-N 425.510 4.035 30 50 IIEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 9559992 JAKIEAKVFRAYLL-LAUBAEHRSA-N 435.520 4.497 30 50 IIEA C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 1805024 LKBYZCPLHLVHJA-JOCHJYFZSA-N 425.525 4.427 30 50 IIEA CCCCCCCCCn1c(Sc2nc3ccccc3[nH]2)nc2c1c(=O)[nH]c(=O)n2C 8387221 NHVFTSHDBNMCND-UHFFFAOYSA-N 440.573 4.201 30 50 IIEA Cc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 17780343 PLNXGAUVZFFSJP-QAPVCMJZSA-N 437.455 4.129 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1 19761141 OFZGERXMSRETKW-JLTOFOAXSA-N 446.341 4.139 30 50 IIEA biogenic COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c1OC 217973533 JJVLXXNUYDXEAM-UZQMFHLOSA-N 444.439 4.467 30 50 IIEA biogenic O=C1C[C@@H](c2ccc(O)cc2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 263586113 QKQZUNJZOQODTH-AIRTYWKNSA-N 442.423 4.221 30 50 IIEA biogenic O=c1ccc([N+](=O)[O-])cn1CC(O)=Nc1ccc2oc(SCc3ccccc3)nc2c1 328592223 RODFPDJYQGERPK-UHFFFAOYSA-N 436.449 4.478 30 50 IIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccccc3C)CC2)C1=O 12166500 HRMABPVRKJAAQL-MUUNZHRXSA-N 443.591 4.154 30 50 IIEA COc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1COc1ccc(F)c(Cl)c1 32573564 LJNPSMAWAWWLTP-CFRMEGHHSA-N 448.903 4.379 30 50 IIEA COc1cc(Br)c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC 16407759 VPXWGHXNIRKYEG-VOTSOKGWSA-N 437.286 4.388 30 50 IIEA C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1O 2851181 WFROWMOGBXXYGM-UHFFFAOYSA-N 430.917 4.230 30 50 IIEA C=C(Cl)CSc1nnc(CCNC(=O)c2sccc2C)n1-c1ccc(OC)cc1 12247014 XBWKXXCNJSWVRE-UHFFFAOYSA-N 449.001 4.463 30 50 IIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)cc(OC)c1OC 9088649 QTQPSLVDOCCHFM-KEBDBYFISA-N 449.330 4.278 30 50 IIEA COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 12342950 MWOATAHZVOECOJ-SUOUMBACSA-N 444.491 4.371 30 50 IIEA Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 20193004 ZSIRVZCTJKWAMV-FQEVSTJZSA-N 447.560 4.258 30 50 IIEA O=C1C[C@H](c2ccc(O)cc2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 263586114 QKQZUNJZOQODTH-WQFTWXBESA-N 442.423 4.221 30 50 IIEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 24081321 UMCSJORYPAJVRJ-OAQYLSRUSA-N 442.943 4.187 30 50 IIEA CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@H](O)[C@H]1O 56897721 HVUMOYIDDBPOLL-SCDRESIJSA-N 430.626 4.273 30 50 IIEA in-man COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1 3410510 QNVOZYBQUQJWQO-UHFFFAOYSA-N 425.286 4.487 30 50 IIEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1)c1ccc(Br)cc1 9360023 OVUCBICRNPPPMA-SFHVURJKSA-N 436.265 4.022 30 50 IIEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccs3)ccc2O1 703158 BCKMJNNFKZTVJX-QKKBWIMNSA-N 432.501 4.245 30 50 IIEA COc1cc(/C=N\N2CCN(c3ccccc3OC)CC2)ccc1OCc1ccccc1 31841354 HIQXNPAJPNZQML-DIBXZPPDSA-N 431.536 4.439 30 50 IIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)c1OC 218029344 ILVSDUBGZXQDAA-UMUMUWHJSA-N 444.439 4.467 30 50 IIEA biogenic Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C#N)cc4)c2=O)C(=O)CC(C)(C)C3)cc1 1133153 IVXFIPWFBCMMOH-UHFFFAOYSA-N 425.488 4.425 30 50 IIEA C#CCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc23)cc1 2197425 MQWMKRDAMNXDAG-UHFFFAOYSA-N 438.487 4.421 30 50 IIEA CCOc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O 8846470 IHQCEIPHLWJJAR-LJQANCHMSA-N 446.297 4.351 30 50 IIEA COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2ccc(OC)cc2)C1=O 631831 ACRQDCBHJAOLFC-PDGQHHTCSA-N 428.282 4.335 30 50 IIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(C)Cc1cccc(OC)c1)C2 14537462 CKTVEJMZYKFZQZ-NRFANRHFSA-N 436.600 4.083 30 50 IIEA CCCCCCCCCC(=O)N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl 100701888 QFQMIHSQRNTTHU-OAHLLOKOSA-N 446.872 4.146 30 50 IIEA CC1=C[C@H](C)[C@@H](/C=N/n2c(O)nc3c([nH]c4ccc(Br)cc43)c2=O)[C@H](C)C1 253487684 NYWPAKLNECOAEP-PRZPFVFJSA-N 429.318 4.418 30 50 IIEA C/C(=N\Nc1nc2ccccc2c(=O)n1-c1cccc(C)c1C)c1ccc2nc(O)[nH]c2c1 2325723655 IQWBCXOFXJSCKR-MUFRIFMGSA-N 438.491 4.421 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 1167845 NZMDUAJWULMCPB-JOCHJYFZSA-N 432.451 4.398 30 50 IIEA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 8415062 YYWBFYUVPBTLBL-HSZRJFAPSA-N 436.483 4.450 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 19629949 BIFSILTYBYLFQP-VBURHUQHSA-N 439.533 4.425 30 50 IIEA C#CCN1C(=O)[C@@](O)(CC(=O)c2cccc3ccccc23)c2cc(Br)ccc21 1077853 TXZIXWZTGLTIDA-HSZRJFAPSA-N 434.289 4.043 30 50 IIEA C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C1CC1 12280658 GKIXWZVVUWNCDL-UHFFFAOYSA-N 433.487 4.169 30 50 IIEA CC(C)(O)C#Cc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1 15062439 IIUMTLISUBHWID-HHHXNRCGSA-N 438.656 4.445 30 50 IIEA N#Cc1ccc(N2CCCN(C(=O)c3ccn(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1 1875259637 FEUNSMZDCKYFRI-UHFFFAOYSA-N 439.441 4.115 30 50 IIEA Cc1ccc(S(=O)(=O)/N=C2\C=C(n3cnc4ccccc43)C(=O)c3ccccc32)cc1 844922 NJLRAQHHXHELIC-YYADALCUSA-N 427.485 4.260 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)c(OC)c1 1025571 VURUVUREYKVBAJ-QHCPKHFHSA-N 429.472 4.482 30 50 IIEA O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1Br 1212142 XCEXXOWYZAWSGR-RELWKKBWSA-N 426.226 4.362 30 50 IIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1C 9271689 QXEKIXFADPSQBD-HSZRJFAPSA-N 436.552 4.314 30 50 IIEA COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1 2506420 MRNSLXGGYYRZJO-BUVRLJJBSA-N 435.505 4.244 30 50 IIEA CC(C)(C)c1ccc(OCCNC(=O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1 441606044 YBDSOHLLOHAWNX-UHFFFAOYSA-N 433.430 4.008 30 50 IIEA Cc1cccc(CN2CCC[C@]3(CCN(C(=O)c4ccc(C#CC(C)(C)O)cc4)C3)C2)c1 12373259 CLBVGSWOOJQMLW-NDEPHWFRSA-N 430.592 4.246 30 50 IIEA C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 16448108 ZLPKHQUJWIBHIT-HXUWFJFHSA-N 441.915 4.481 30 50 IIEA Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@@H]2C)c1 252694764 PRAKNMCMUCYNKL-RGJMUJPESA-N 438.612 4.031 30 50 IIEA biogenic COc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Br)c1O 677568 XPAJKEYKWFOLMA-ZVBGSRNCSA-N 448.342 4.004 30 50 IIEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCC)c(OCC)c1 2508888 MGWLNUXTHJLKQC-NRFANRHFSA-N 444.553 4.254 30 50 IIEA NC(=O)C1(N2CCCCC2)CCN(/C(S)=N/c2ccc(Oc3ccccc3)cc2)CC1 8432776 UIFKMBVZGGXPLK-UHFFFAOYSA-N 438.597 4.202 30 50 IIEA Cn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1sccc1C#N 19634721 LYCCOIHMFQMSPR-UHFFFAOYSA-N 441.582 4.356 30 50 IIEA CCCC/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1 100445269 ADSLEKXDYZQLKR-GBDYGOOCSA-N 438.553 4.179 30 50 IIEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O 9559973 PCDHBLFDPARJFZ-NEPJUHHUSA-N 448.338 4.229 30 50 IIEA Cc1ccc(OCCN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)cc1 53516991 MEUWKPDPWHNWSS-UHFFFAOYSA-N 425.536 4.177 30 50 IIEA C=C1C[C@@H]2[C@H]3CC[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 1772492074 NDWXMYIKFODOCL-WGMYTSDYSA-N 442.552 4.119 30 50 IIEA COc1ccc(OC)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 969326 FMLJYCUFSARECD-RUZDIDTESA-N 447.531 4.458 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 19770437 UFWZNGZHLGPJHI-NLFFAJNJSA-N 447.531 4.246 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2c(F)c(F)c(F)c(F)c2F)C2=C(CCCC2=O)N1 13882189 VUEFFKMMLZZUHW-OAHLLOKOSA-N 449.379 4.384 30 50 IIEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 16212822 ZNNVQATYOBZSLS-JOCHJYFZSA-N 439.508 4.099 30 50 IIEA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 16264722 XSUVTWJBSGUNIT-AFMDSPMNSA-N 436.515 4.477 30 50 IIEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 9512401 QMRFHSDRIWBWCB-NRFANRHFSA-N 449.434 4.292 30 50 IIEA CS(=O)(=O)c1ccc2nc(/N=C(\O)CN3CCC(Cc4ccccc4)CC3)sc2c1 20058160 PVAQYJRIANSNJW-UHFFFAOYSA-N 443.594 4.243 30 50 IIEA C[C@H](/N=C(/O)c1cnc(C(F)(F)F)nc1)c1ccc(Br)cc1OCCCO 328592167 FQPQPCYRUNERHN-JTQLQIEISA-N 448.239 4.085 30 50 IIEA CCCCCCC[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 1772492976 IBLGFCZQHLJEGS-OJMPBSRPSA-N 425.637 4.040 30 50 IIEA C=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 13881578 HKOKVKUKTVMEMR-UNOMPAQXSA-N 442.468 4.074 30 50 IIEA O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1)CCCC3 16183527 ZWTXEDKRJOUIPU-ZMOGYAJESA-N 437.525 4.118 30 50 IIEA CCN/C(=N\c1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 95531862 IFFQKEHJPJXTKF-FQEVSTJZSA-N 425.554 4.364 30 50 IIEA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H](C)[C@]45O[C@@]5(C)OC(C)=O)[C@H]3C[C@@H]3O[C@@]32C1 1772492650 MGAZFFQYKGEHGK-UTNQXBSCSA-N 446.584 4.386 30 50 IIEA O=C(C[C@@H]1S/C(=N/c2ccsc2)N(CC2(C3CC3)CCC2)C1=O)NCC(F)(F)F 1875265338 CKYGTKGMPHVWCK-OZWUBDKWSA-N 445.532 4.329 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1 847628 MNAXFJBFQRHXEA-UUOWRZLLSA-N 433.504 4.238 30 50 IIEA C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCCCC)cc3)nn2c1=O 2520527 BMHJRPVMWAIPTJ-PGMHBOJBSA-N 433.533 4.109 30 50 IIEA Cc1ccc(-c2n[nH]c(=N/N=C/c3ccccc3NS(=O)(=O)c3ccc(C)cc3)o2)cc1 2325809507 CKOYCSHKLOYUQE-BUVRLJJBSA-N 447.520 4.022 30 50 IIEA CCCOc1ccc([C@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)CCC3)cc1OC 8396793 SBEAUNHGNGNSJI-QHCPKHFHSA-N 443.540 4.032 30 50 IIEA C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C)c1C 1114299 KDOZUPWEMAWDSJ-UHFFFAOYSA-N 449.580 4.050 30 50 IIEA COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3F)n2)cc1 8692053 NPUQHYFSIXLNCB-DHRITJCHSA-N 433.447 4.414 30 50 IIEA Cc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-] 16225405 PLNXGAUVZFFSJP-XXUMBQQDSA-N 437.455 4.129 30 50 IIEA CCOc1ccc(CCNC(=O)CSc2nc(C)c(Cl)c(C)c2C#N)cc1OCC 719753 FRSYRPOKEOWHHY-UHFFFAOYSA-N 447.988 4.472 30 50 IIEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 2542720 OMORPCIQUBCABU-LFVJCYFKSA-N 425.554 4.435 30 50 IIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O 2755507 COOSPPWANMTNDV-NRFANRHFSA-N 439.533 4.057 30 50 IIEA biogenic N#CCCn1cc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccc(Br)cc2)n1 3354142 UEPLCKNSTPBJNM-UHFFFAOYSA-N 439.269 4.177 30 50 IIEA C#Cc1cccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)c1 11816754 VGWCGAXKAWYUSW-MUUNZHRXSA-N 442.603 4.169 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 13372596 UUUDSVSVTKZIPR-QFIPXVFZSA-N 437.492 4.227 30 50 IIEA COc1cc(C(=O)/C=C/Nc2ccc(I)cc2)cc(OC)c1OC 638007 ALVAZBSDNXMCRN-CMDGGOBGSA-N 439.249 4.126 30 50 IIEA Cc1cc(Br)ccc1OCC(=O)O/N=C(\N)Cc1cccc2ccccc12 16193350 HHVLFJXVZIFRSZ-UHFFFAOYSA-N 427.298 4.348 30 50 IIEA Cc1cc(/C=N/Nc2nncc3ccccc23)c(O)c(/C=N/Nc2nncc3ccccc23)c1 225439685 JDTIYXZCXUSLJE-RABJZLPGSA-N 448.490 4.479 30 50 IIEA N#Cc1cccc(-c2n[nH]cc2CN(CCC(=O)O)Cc2ccc(C(F)(F)F)cc2)c1 2325877274 NPWAOXJPEOABLB-UHFFFAOYSA-N 428.414 4.444 30 50 IIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1 2494957 JFGYCFHDVOMGFZ-HXUWFJFHSA-N 438.325 4.451 30 50 IIEA CC(=O)/C=C/c1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]21C 1772619699 WHSVMLKIVYFFBS-DTCCPBINSA-N 428.569 4.394 30 50 IIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1OC 19831405 ZCJYIMFIXFKLEO-LHSJRXKWSA-N 439.533 4.300 30 50 IIEA CC1(C)CC(=O)C(=CNCC2CCN(C(=S)Nc3cccc(Cl)c3)CC2)C(=O)C1 100630275 BNTZUTFUGCRDLO-UHFFFAOYSA-N 434.005 4.181 30 50 IIEA CO/N=C/c1ccc(C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1 253433547 YCYZTXINIDPDHP-AZVXTCMLSA-N 425.529 4.443 30 50 IIEA N#CCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 439678601 PXTQUWSIWSWLJH-HSZRJFAPSA-N 445.544 4.213 30 50 IIEA CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2ccccc2O)C1 12402110 RKXQDQAEMQODGU-UHFFFAOYSA-N 446.503 4.093 30 50 IIEA CCCCCCC[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 1772492980 IBLGFCZQHLJEGS-WSVHBSHTSA-N 425.637 4.040 30 50 IIEA C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC3 628393 FKKIGRWXFYRCLD-UHFFFAOYSA-N 442.562 4.125 30 50 IIEA COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(O)c32)cc(OC)c1OC 16286530 WXILBAYRUZTJSO-HNNXBMFYSA-N 443.525 4.071 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 20079508 ZFTHYUQXZGEVFP-HSZRJFAPSA-N 436.552 4.232 30 50 IIEA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OC)cc1 43761085 MTKBUOBSIAZVRX-BUVRLJJBSA-N 435.505 4.244 30 50 IIEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 16247232 FXLDZRULKUHODZ-JOCHJYFZSA-N 440.540 4.379 30 50 IIEA C=CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Cl)cc2)c1 334157028 QNIPTXBPAVPKKU-UHFFFAOYSA-O 426.909 4.179 30 50 IIEA C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1 2501867 PHRSQZZPVYWUJA-QGZVFWFLSA-N 439.518 4.256 30 50 IIEA C/C(S)=N/CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 40822855 KGWUZOOAQWJKKA-NRFANRHFSA-N 426.538 4.497 30 50 IIEA COc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 815923 DMSMRXOEXRTUAE-QHCPKHFHSA-N 438.568 4.320 30 50 IIEA COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCCC3)cc1OC 2316307 NADNFMQERZKEME-UHFFFAOYSA-N 429.567 4.423 30 50 IIEA CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9123733 ZJKLLHBMJQXJIW-QHCPKHFHSA-N 445.519 4.341 30 50 IIEA C[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 60272741 LPLXWQSSQAKOTM-UHFFFAOYSA-N 429.200 4.442 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 19644275 VLTZZSPEOIIXHC-OXQOHEQNSA-N 446.341 4.139 30 50 IIEA biogenic C#CCn1c(C(=O)N2CCC3(CC2)C[C@H]3N(Cc2ccsc2)C(C)=O)cc2ccccc21 2325828493 INLRZEWMWLGQFO-XMMPIXPASA-N 445.588 4.379 30 50 IIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 2774676 AUSFDACMLSVDNA-OAQYLSRUSA-N 445.581 4.301 30 50 IIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1C 13131039 PLVZTTYANIEOSI-JOCHJYFZSA-N 438.524 4.184 30 50 IIEA COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl 9139304 LFUUBHKMKKJUCU-ZVBGSRNCSA-N 439.324 4.449 30 50 IIEA CCCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 53319150 YBQOJICWAAAWTB-UHFFFAOYSA-N 428.602 4.325 30 50 IIEA C=CCn1c(CNC(=O)c2ccc(OC)cc2OC)nnc1SCc1cccc(C)c1 12279784 IANUNZGSXKODAF-UHFFFAOYSA-N 438.553 4.012 30 50 IIEA CCCCOc1ccccc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 15857431 RPQLMGQEMOJPLI-FBTHGLLTSA-N 438.553 4.124 30 50 IIEA Cc1nc(SCC(=O)Nc2ccccc2I)c(C#N)c(C)c1C 1428484 CLLIJQGQUUPRJK-UHFFFAOYSA-N 437.306 4.214 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9007662 PVWOQLZBQYTQIM-JOCHJYFZSA-N 448.450 4.016 30 50 IIEA N#Cc1c(N)nc2c(c1-c1ccc(OCc3ccccc3F)cc1)c(=O)nc1sccn12 12375557 AXCYWWCSWCWUKF-UHFFFAOYSA-N 443.463 4.143 30 50 IIEA N#Cc1nc([C@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 1775975839 LVWXZGWKJIXWMQ-UXHICEINSA-N 446.482 4.007 30 50 IIEA N#C[C@H]1CC[C@H](NC(=O)c2ccc(Oc3ccc(C(=O)N[C@H]4CC[C@@H](C#N)C4)cc3)cc2)C1 2325739577 GAEDKOVKMJFSRU-UDKICSLYSA-N 442.519 4.323 30 50 IIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 2055457 WIHQSCWALNLTKP-IBGZPJMESA-N 434.330 4.379 30 50 IIEA O=C(C[C@@H]1CC2=C(C[C@@H](c3ccc(F)cc3)CC2=O)NC1=O)Nc1ccc(Cl)cc1 334160967 PUONXUIWGDCQFK-CABCVRRESA-N 426.875 4.345 30 50 IIEA C=CCOc1c(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cccc1OC 2828421 UEYAPMRZHXVTJE-SFQUDFHCSA-N 427.503 4.364 30 50 IIEA N#CC[C@H](NC(=O)[C@H]1CC[C@H](C(=O)N[C@H](CC#N)c2ccccc2)CC1)c1ccccc1 2325733501 YFVHWJWSDROICO-DJEOUUAESA-N 428.536 4.335 30 50 IIEA Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)cc1Cl 15768369 DWAUGHULBFJOMV-RAMIVWIBSA-N 426.929 4.264 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 100438881 QKEXVHYWWUXESV-NRFANRHFSA-N 441.439 4.386 30 50 IIEA C=CCN(C(=O)/C=C/c1cn(CC)nc1C)c1nc(C(F)(F)F)c(C(=O)OCC)s1 13961410 RGEZVUIPCFDFSA-CMDGGOBGSA-N 442.463 4.096 30 50 IIEA CC(C)(O)C#Cc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1 15062438 IIUMTLISUBHWID-MHZLTWQESA-N 438.656 4.445 30 50 IIEA CCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 169682524 RXLSFDMXVKXKLR-SXEONFLVSA-N 441.609 4.420 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2Cl)cc1 245226562 COQFUICHZXAQKY-PWCQDKJGSA-N 432.907 4.306 30 50 IIEA COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 248245359 LSGZBRFLYHCHTI-SDHSZQHLSA-N 447.498 4.224 30 50 IIEA C=C(Cl)CSc1nnc(CCNC(=O)C2CCCCC2)n1-c1ccc(OC)cc1 11787059 CIFDIDKGXFUQJI-UHFFFAOYSA-N 434.993 4.360 30 50 IIEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)o1 12301281 KZNCGBNMDWUFIQ-HXUWFJFHSA-N 441.527 4.389 30 50 IIEA C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1 43196377 PLIVFNIUGLLCEK-UHFFFAOYSA-N 434.496 4.198 30 50 IIEA investigational CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)cc3)cc2)s1 104225140 HJCPQLOWHRZRNM-QXMHVHEDSA-N 448.957 4.363 30 50 IIEA C=C(C)CN(CC)Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)ccc1OC 101250723 IFHQLPZFIALOEH-UPVQGACJSA-N 433.552 4.263 30 50 IIEA C#CCCC1(CCC(=O)Nc2ccc(NC(=O)c3cnc4cc(OC)ccn34)c(C)c2)N=N1 2325895072 YPMKPFLYZBVAQO-UHFFFAOYSA-N 444.495 4.198 30 50 IIEA CSCCCCCC/N=C(/NCc1ccccn1)[C@@H](C#N)C(=O)NC1CCCCC1 225503327 KNZHGMAJJAJSOT-OAQYLSRUSA-N 429.634 4.082 30 50 IIEA CCCc1sc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C(=O)C2(C#N)CC2)cc1CC 2325877545 TWNHTTASXILPEW-FQEVSTJZSA-N 437.609 4.366 30 50 IIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)c(OC)c1OC 253401277 FMOHRKYCMUIZBA-YLRSXTQRSA-N 448.427 4.363 30 50 IIEA biogenic CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 2775724 HZHBZSRXOURRTH-NRFANRHFSA-N 442.512 4.169 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F 2775944 LKJGQIREJLQUDC-KOSHJBKYSA-N 435.495 4.377 30 50 IIEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O 8436855 PAPHGYWTGZUVNR-PDGQHHTCSA-N 439.489 4.002 30 50 IIEA CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1cccc(C(=O)O)c1 9305591 AIDMRBLFVDXFAK-JSDDMWTDSA-N 447.310 4.477 30 50 IIEA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OC)cc1 4282846 JCQKUVFTKXKTCC-BUVRLJJBSA-N 441.553 4.054 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2ccccc2c1 20029025 YYTLTLVUENNVMP-OTPBECDQSA-N 433.504 4.016 30 50 IIEA COc1cc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)ccc1OC(C)=O 25582148 FZHJECVZFMDQPD-KEBDBYFISA-N 447.314 4.186 30 50 IIEA Cc1nc([C@H]2CNC(=NCCCCSc3ccccc3Br)N2)cs1 2325826647 IDEXEUBRSHPATE-CQSZACIVSA-N 425.421 4.376 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc4c(c3)OCO4)C2)[C@@H]1c1ccccc1F 19771454 SMUWBXOYAPXZFC-IQMFZBJNSA-N 435.451 4.089 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1Cl 20562225 IMYLEOBGZZGQAM-YCRPNKLZSA-N 431.916 4.039 30 50 IIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 2757392 PRDMVRFMMQZSIN-NRFANRHFSA-N 443.565 4.316 30 50 IIEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)NC2=O)cc1 15768168 HGNXXVIRAYOXRC-LEBHPONQSA-N 428.558 4.124 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F 16731107 UEIMWDUTYCZLEP-FQEVSTJZSA-N 436.395 4.414 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 19957174 YOBCQGMJFLPNNU-JOCHJYFZSA-N 440.515 4.063 30 50 IIEA C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3 29050858 DWUHGPPFFABTIY-RLWZQHMASA-N 425.481 4.023 30 50 IIEA biogenic,in-vitro CCc1cccc(/N=C2\S[C@H](CC(=O)NCC(F)(F)F)C(=O)N2[C@@H]2C[C@H]2CC)c1 1875264263 YBTOCHFQZZKPKO-JQMFMCBSSA-N 427.492 4.048 30 50 IIEA COC(=O)[C@H](CCOCc1ccccc1)NC(=O)c1ccc(-c2ccccc2C#N)cc1 1875329089 DFTMHZOOZDPVGD-DEOSSOPVSA-N 428.488 4.104 30 50 IIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 9271135 QBSQWIULMFXTEX-SFHVURJKSA-N 436.291 4.227 30 50 IIEA COC(=O)c1ccc2nc(C/N=C(/O)c3ccc(Br)cc3OC(C)C)[nH]c2c1 328591853 WAXLEJNEQUHTEQ-UHFFFAOYSA-N 446.301 4.404 30 50 IIEA O=C(/C=C/Nc1ccccc1NS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)OCO2 857726 WCMZYVSTHZJYIQ-OUKQBFOZSA-N 436.489 4.166 30 50 IIEA C=CCOc1c(Br)cc(/C=C2\SC(=S)NC2=O)cc1Br 2119574 PXJIXSWQGQJNBZ-POHAHGRESA-N 435.162 4.265 30 50 IIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccco2)s1 9302096 RBSHUMNFCZQWRY-QGZVFWFLSA-N 425.466 4.010 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2)cc1 16732299 CVQGHAVBTFORBC-QHCPKHFHSA-N 434.536 4.172 30 50 IIEA CC#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12304196 IIFADTKBENDQTK-UHFFFAOYSA-N 443.547 4.384 30 50 IIEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253533560 NIJDYRWVCFKWIL-HTFFNDPKSA-N 445.556 4.297 30 50 IIEA biogenic CC1(C)Cc2c(sc3nc(NN=Cc4cccnc4)n(-c4ccccc4)c(=O)c23)CO1 252679178 JBEPAWPTGCWOQU-UHFFFAOYSA-N 431.521 4.140 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 2082451 RIXYSWWBCWTHOH-QHCPKHFHSA-N 448.475 4.185 30 50 IIEA COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1OC 10013619 RVQILFJXFPRVCM-QFIPXVFZSA-N 436.483 4.450 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CCCC3 628696 UQHNQTYKLLBMIE-UHFFFAOYSA-N 429.542 4.393 30 50 IIEA COc1ccc(Cc2nc3ccccc3c(=O)n2/N=C/c2c[nH]c3ccccc23)cc1OC 1221305 IWCNZKHTLHQYKX-LQKURTRISA-N 438.487 4.368 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(OC)c1 2843810 DQGGKRJCWSUKHC-WAIKUNEKSA-N 437.492 4.222 30 50 IIEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2 14530727 LDZATZUPXHITTD-IBGZPJMESA-N 447.608 4.076 30 50 IIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20119889 UHXMOESFQBWMPD-QHCPKHFHSA-N 436.552 4.314 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2ccccc2n1 816367 VRMWSLDPAGVDRA-UHFFFAOYSA-N 431.521 4.419 30 50 IIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)c(F)c1 996974 IURVFGUBAOPXJT-HNNXBMFYSA-N 438.293 4.079 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccccc2F)cc1 13372600 VLKAHAHENQBSIP-OAQYLSRUSA-N 425.456 4.357 30 50 IIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)nc1C 17160035 YRRUVFJXBRBHDZ-SFHVURJKSA-N 448.500 4.411 30 50 IIEA COc1ccc(S(=O)(=O)N/N=C\c2cccc(OCc3cccc(Cl)c3)c2)cc1 32577599 VYMYLVWMCLBGLE-UCQKPKSFSA-N 430.913 4.240 30 50 IIEA COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC 253470577 JYGQEQCGFYYULW-SOFGYWHQSA-N 437.286 4.388 30 50 IIEA N#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 1051005 BVKXGTXSHYJHAP-UHFFFAOYSA-N 425.897 4.459 30 50 IIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8738532 AEURQCRTBBWPAS-JOCHJYFZSA-N 449.482 4.090 30 50 IIEA C=CCN(C(=O)c1cc(C2CC2)nc2onc(C)c12)c1nc(C)c(C(=O)OCC)s1 13642105 AUCJBXBUBXNHCM-UHFFFAOYSA-N 426.498 4.183 30 50 IIEA CC(C)(C)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1848443838 FOCRXWDRYSGWEY-SUUHJWNJSA-N 432.626 4.097 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 858655 LTUXWRMJWGHDLY-OAQYLSRUSA-N 430.416 4.392 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(F)c1 6460076 FSXUYOCUIRPQBM-FQEVSTJZSA-N 429.419 4.188 30 50 IIEA C[C@H](C(=O)NCc1csc(NC(=O)[C@@H](C)c2cccc(C#N)c2)n1)c1cccc(C#N)c1 486342841 KSJZQTHGXDIMFC-HOTGVXAUSA-N 443.532 4.049 30 50 IIEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccs3)ccc2O1 703161 BCKMJNNFKZTVJX-SPLOXXLWSA-N 432.501 4.245 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 13132494 TZIHDAVWVYKGQS-OAQYLSRUSA-N 429.432 4.077 30 50 IIEA C=C[C@@]1([C@@H](/C=C\I)OCc2ccc(OC)cc2)COC(C)(C)O1 43763068 ABPAGQBVBHSPBX-PJDFAFLYSA-N 430.282 4.237 30 50 IIEA O=C(C[C@@H]1CC2=C(C[C@H](c3ccc(F)cc3)CC2=O)NC1=O)Nc1ccc(Cl)cc1 334160968 PUONXUIWGDCQFK-GJZGRUSLSA-N 426.875 4.345 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 1167844 NZMDUAJWULMCPB-QFIPXVFZSA-N 432.451 4.398 30 50 IIEA C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@H]12 409414629 YYNSVIHMXBJYSY-COWNTTACSA-N 439.556 4.031 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 709263 GAHAQEUZNKUXLL-YCRPNKLZSA-N 431.479 4.291 30 50 IIEA C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 19644047 CHMXNANLADIJRA-QFEZKATASA-N 445.903 4.434 30 50 IIEA C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 600547 OPAHEYNNJWPQPX-RCDICMHDSA-N 437.475 4.243 30 50 IIEA investigational N#Cc1cnn(-c2ccc(NC(=O)c3cccc(Nc4ncnc5ccccc45)c3)cc2)c1N 1875334950 MHKAPGPTGSCRFL-UHFFFAOYSA-N 446.474 4.265 30 50 IIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cccc(Cl)c1)C2 14538308 DFQYBRWSBXLYSH-HXUWFJFHSA-N 426.992 4.386 30 50 IIEA CC1(CCN2C(=O)[C@@H](CC(=O)NCc3ccccc3)S/C2=N\c2ccccc2C#N)CC1 1875262035 ASROBLQRSSEAJG-OKPNVDCHSA-N 446.576 4.386 30 50 IIEA COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Cl)c(Cl)c3)S2)cc1OC 9358839 PTZDYLDWGTXQDQ-KQFRHJRUSA-N 438.336 4.175 30 50 IIEA COc1ccc2c(ccn2CCCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c1 218507507 RNDSLNPATBZIMY-UHFFFAOYSA-N 444.560 4.376 30 50 IIEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 836382 BLRJJBWTXAIJPV-MRXNPFEDSA-N 441.852 4.488 30 50 IIEA Cc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c1C 1150453 BYTXYVZCWTUTGQ-UHFFFAOYSA-N 433.533 4.204 30 50 IIEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 6445654 NBSYUHWBMVOGQB-IBGZPJMESA-N 435.823 4.426 30 50 IIEA CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1 169988275 UFFNRFDGLUNWDL-IBGZPJMESA-N 439.365 4.448 30 50 IIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc2c1OCCO2 253414194 WSSCAUUZBLZWCZ-GYXHFJGISA-N 446.411 4.117 30 50 IIEA biogenic COc1ccc([C@H]2C[C@H]2c2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1 1857799303 VYZVRSAKTLMQMO-FGZHOGPDSA-N 430.508 4.161 30 50 IIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1cccs1 96101683 LISYSJBSPIAULE-SFHVURJKSA-N 427.913 4.267 30 50 IIEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 9559991 JAKIEAKVFRAYLL-UWJYYQICSA-N 435.520 4.497 30 50 IIEA C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1OC 1772491099 XQMOGMAWPCUOOV-WJDWOHSUSA-N 446.381 4.307 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6458986 IEFHKWMRDRSTGJ-OAQYLSRUSA-N 441.455 4.058 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1Cl 16731798 LMMAYHODLTYRCS-FQEVSTJZSA-N 429.900 4.272 30 50 IIEA C=CCN(Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1 20451398 ASXLEKRTKLVHBF-DEOSSOPVSA-N 435.593 4.331 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)c(OC)c3)CC(=O)O4)C2=O)cc1 217638249 ZEHCVADQWGQOHF-DSDJNCIMSA-N 444.439 4.467 30 50 IIEA biogenic CC(C)(C)SCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1848443839 FOCRXWDRYSGWEY-ZCZIRGANSA-N 432.626 4.097 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 709262 GAHAQEUZNKUXLL-VFNWGFHPSA-N 431.479 4.291 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccnc1 1165701 SGRDJSJXELJLBC-UHFFFAOYSA-N 430.331 4.019 30 50 IIEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253533561 NIJDYRWVCFKWIL-RGJWXQDMSA-N 445.556 4.297 30 50 IIEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(OC)c1 2843807 DQGGKRJCWSUKHC-HJPURHCSSA-N 437.492 4.222 30 50 IIEA 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)s1 33834375 AIPDHJPPNYVCHT-IPSOFBGUSA-N 431.554 4.011 30 50 IIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)COC(=O)CCC(=O)O 252428426 CYWICJWKZPXJSA-JRNJOJKVSA-N 430.541 4.112 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 996250 VVFUWBXUNBRXBU-RUZDIDTESA-N 447.531 4.458 30 50 IIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 9007873 HYSYWDKPQBGTFR-HXUWFJFHSA-N 449.850 4.422 30 50 IIEA CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 25762646 BZRSVVWLTDYTND-FQEVSTJZSA-N 438.325 4.451 30 50 IIEA CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 1118083 URIYSWFVUXATIM-SJKOYZFVSA-N 439.537 4.012 30 50 IIEA N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 2385898 JCMKWCSZEZUIQG-LJQANCHMSA-N 426.472 4.483 30 50 IIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1)c1ccco1 8741432 PFLUNZKUXNEZGG-SFHVURJKSA-N 439.265 4.216 30 50 IIEA CC(C)(O)C#Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)c1 12373422 MLKAJQVWZMDRAU-SANMLTNESA-N 435.527 4.473 30 50 IIEA C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1c(C)n[nH]c1C 13573465 NEXJAIHNTHTMGR-KAXIZBKFSA-N 427.555 4.195 30 50 IIEA CN(C)/C=C/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 20218499 PREYRGJHMBHTNF-BQYQJAHWSA-N 438.881 4.338 30 50 IIEA COC(=O)[C@@H](CCOCc1ccccc1)NC(=O)c1ccc(-c2ccccc2C#N)cc1 1875329090 DFTMHZOOZDPVGD-XMMPIXPASA-N 428.488 4.104 30 50 IIEA C=CCn1c(CNC(=O)c2ccc(-n3cccn3)cc2)nnc1SCc1cccc(C)c1 14990215 XSMVLFZHDCRHNT-UHFFFAOYSA-N 444.564 4.181 30 50 IIEA C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc3c(c2c1=O)CCCC3 2680175 DREZOJOQFLIDOR-UHFFFAOYSA-N 442.591 4.187 30 50 IIEA C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C=C\SC)[C@H]1[C@H]2OC(=O)/C(C)=C\C 1772820344 LWJFULOPSWJZSL-KSDGFJANSA-N 448.581 4.208 30 50 IIEA O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc2ccccc2o1 1837816 ZOIRTRIGLHZNBZ-UHFFFAOYSA-N 435.417 4.344 30 50 IIEA C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 2876551 NYBQVLLGXRHZMC-UHFFFAOYSA-N 438.553 4.399 30 50 IIEA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1ccc(C#CC(C)(C)O)o1 12197879 GMTVNNMWFBBJAK-FQEVSTJZSA-N 431.536 4.340 30 50 IIEA O=C1c2ccccc2C(=O)c2c(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)cccc21 22339147 SFXQAZZDYRHLHP-UHFFFAOYSA-N 435.251 4.165 30 50 IIEA CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2/C=N/NO)cc1 504158425 STYVDYYCTQZFDE-CVKSISIWSA-N 444.491 4.250 30 50 IIEA in-vitro CCCCCCCCOc1ccc([C@@H](CC(N)=O)c2c(O)ncc(C(=O)OC)c2O)cc1 253623733 JCBLWVGNGFDUMR-GOSISDBHSA-N 444.528 4.026 30 50 IIEA biogenic COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)CCC(=O)N4)n2)cc1OC 2325703162 ITHXXBBUBGQTGV-INIZCTEOSA-N 433.489 4.202 30 50 IIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2069372 RMLZRUKGEGVRIK-LJQANCHMSA-N 431.916 4.387 30 50 IIEA CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CCCCN 8036046 HXQRGYNEDCHJPJ-GOTSBHOMSA-N 438.701 4.251 30 50 IIEA in-vitro Cn1cc(/C=C/C(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)c(-c2ccc3c(c2)OCCCO3)n1 759121164 MZWWREIIIKWURJ-RMKNXTFCSA-N 443.503 4.374 30 50 IIEA N#Cc1ccccc1Oc1ccc(NC(=O)/C=C/C(=O)Nc2ccc3n[nH]cc3c2)cc1F 778822074 HXVZEPIWHVOKPN-MDZDMXLPSA-N 441.422 4.499 30 50 IIEA N#Cc1ccc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857703197 XUCSQARASLFSFR-DEOSSOPVSA-N 445.563 4.187 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)O)cc3)[C@H]2c2ccccc2)cc1 13598314 IPEKPYCGZGSYKI-NRFANRHFSA-N 429.428 4.176 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1 1202413 RNCSENFSUFCITN-KOSHJBKYSA-N 433.504 4.326 30 50 IIEA COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)cc1Br 9496010 OKVRFWDMXUZROM-INIZCTEOSA-N 449.374 4.429 30 50 IIEA CC(=O)Oc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 19643491 MLKQXWTZOSCKRE-VWLOTQADSA-N 445.515 4.366 30 50 IIEA COC(=O)/C=C1/O[C@](C)(OC)O[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@@]12C 1248511709 KCQHQCDHFVGNMK-ROVJZINLSA-N 430.541 4.291 30 50 IIEA C=CCSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 2322614 NDXZHVLHGSDJRY-UHFFFAOYSA-N 434.302 4.328 30 50 IIEA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2cc(C#CCO)cs2)CC1 12703832 CKCGCRFKRZILFV-UHFFFAOYSA-N 437.590 4.066 30 50 IIEA COc1cc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O 239173921 OXPFORPTVXTJSC-UHFFFAOYSA-N 429.520 4.131 30 50 IIEA CCCCCCCC(=O)N1CCCC[C@H](Cn2cc(-c3cnccc3C(=O)O)nn2)C1 1875355276 FWUSSOUUXHCJMK-SFHVURJKSA-N 427.549 4.028 30 50 IIEA CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8739782 XMOFZXZVSBXBKJ-FQEVSTJZSA-N 437.521 4.012 30 50 IIEA COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1Cl 20562231 IMYLEOBGZZGQAM-VFNWGFHPSA-N 431.916 4.039 30 50 IIEA C#C[C@@]1(O)CCN(C(=O)NC[C@@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)C1 1875333313 NYNGMUUJFKVSAH-FDDCHVKYSA-N 442.346 4.386 30 50 IIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CCC2 4066240 GUZIIJSIPWNWEN-HSZRJFAPSA-N 427.541 4.413 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1F 9010543 VJZUYMTWMJBRGS-WOOPDLCSSA-N 437.467 4.449 30 50 IIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20119891 UHXMOESFQBWMPD-HSZRJFAPSA-N 436.552 4.314 30 50 IIEA C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(F)cc1 5065648 LOCZDKZUSKXFOG-UHFFFAOYSA-N 426.561 4.447 30 50 IIEA C=C(C)CN(CC)Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)ccc1OC 45796247 IFHQLPZFIALOEH-VWNXMTODSA-N 433.552 4.263 30 50 IIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c(OC)c1 218096289 LEDASQGMTYUKRU-BYSCUOHCSA-N 429.428 4.156 30 50 IIEA biogenic COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 9374860 WPPXOBJNHVZTKO-NRFANRHFSA-N 430.416 4.386 30 50 IIEA N#Cc1ccc(C(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)cn1 1857702461 BWHSZIMRQGEOIB-XMMPIXPASA-N 432.568 4.055 30 50 IIEA COC(=O)[C@H](CCc1ccc(OC)cc1)NC(=O)c1ccc(-c2ccccc2C#N)cc1 1875329035 AKPSNBSUWIYORX-DEOSSOPVSA-N 428.488 4.138 30 50 IIEA COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCCC(C)C)[nH]c(=O)c21 5563220 IXFQGPNPACMFTM-GOSISDBHSA-N 425.554 4.481 30 50 IIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C 22276172 MWRRWFMIYOISEZ-JOCHJYFZSA-N 440.515 4.063 30 50 IIEA COc1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)c(OC)c1OC 239174209 PNJAOMLVMODPBJ-UHFFFAOYSA-N 426.542 4.439 30 50 IIEA CC(C)(C)OC(=O)N1CC(O)(C/N=C(/O)C(C)(C)c2csc(-c3cccs3)n2)C1 328591351 OMKVOPSYNLRTNN-UHFFFAOYSA-N 437.587 4.088 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 2082470 MWKFNXKWFLEGFV-HSZRJFAPSA-N 448.475 4.185 30 50 IIEA COCCC/N=C(\c1ccco1)n1c(=S)nc(-c2ccco2)n(CCCOC)c1=S 12466591 XOOOKIQJHDINBQ-HEHNFIMWSA-N 448.570 4.364 30 50 IIEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc1OC 13568514 HNKLLJOFKLPUCW-ICSRJNTNSA-N 435.520 4.495 30 50 IIEA C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](O)c1ccccc1 645865 IMMPYGIFOUGJMF-IBGZPJMESA-N 428.945 4.238 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(Br)c1 1461685 APEWJGONSPQPJC-SFHVURJKSA-N 440.293 4.199 30 50 IIEA CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc(Br)c1 16286413 LVJZTGOUPVSNLF-AWEZNQCLSA-N 446.370 4.455 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F 16731080 JIOKVSIHJQUOGP-OAQYLSRUSA-N 447.422 4.216 30 50 IIEA CCOC(=O)/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1 1793953 JPGFVYFHMGCCFM-BUVRLJJBSA-N 443.765 4.481 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19760801 QQFHGFSWXHMKNR-XMSQKQJNSA-N 425.525 4.021 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6458990 IEFHKWMRDRSTGJ-NRFANRHFSA-N 441.455 4.058 30 50 IIEA CCOC(=O)c1noc(C)c1CSc1nc(C(F)F)cc(-c2cnn(C)c2C)c1C#N 13640985 NDPLFPZHPZPLNL-UHFFFAOYSA-N 447.467 4.365 30 50 IIEA C=CCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 2813885 IGBRWLGHDYUMQL-UHFFFAOYSA-N 447.771 4.140 30 50 IIEA C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@H](C)Oc1ccc(C)c(C)c1 19641642 GHVHJDLARHZKEL-AWEZNQCLSA-N 444.586 4.112 30 50 IIEA N#Cc1c2c(c(N3CCN(Cc4ccc(F)cc4)CC3)n3c1nc1ccccc13)CCC2 19808948 HPPFNLZAMLZQAO-UHFFFAOYSA-N 425.511 4.309 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2F)cc1F 1129922 ZWRTZDDPVHNKRD-NRFANRHFSA-N 436.414 4.147 30 50 IIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)ccc1OCC(C)C 9046443 CPCFBYHIHBCTLN-HSZRJFAPSA-N 436.552 4.170 30 50 IIEA N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cccc(Br)c2)n1 12549876 CJBUWARNXYSLLW-UHFFFAOYSA-N 440.257 4.387 30 50 IIEA CC1(C)COP(=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OC1 16157435 DIZPSGKWYREALN-LLVKDONJSA-N 437.665 4.354 30 50 IIEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@H](O)CN1CCSCC1 16276251 NAQXSOZREVBEGG-GFCCVEGCSA-N 445.557 4.202 30 50 IIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)s1 634288 UKKHGYFDLBPITO-INIZCTEOSA-N 429.860 4.422 30 50 IIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccco2)s1 9302097 RBSHUMNFCZQWRY-KRWDZBQOSA-N 425.466 4.010 30 50 IIEA C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C(=O)O 13745657 LLECTTOFSXVBBY-UHFFFAOYSA-N 428.496 4.462 30 50 IIEA in-vitro C=CCOc1c(CC=C)cc(CN(Cc2ccncc2)C[C@@H]2CCC(=O)N2)cc1OCC 1506430919 DOFXERFJWXWGMH-QHCPKHFHSA-N 435.568 4.054 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(OC)c(O)c2)cc1 861232 JYWQQWHFOCWBAY-DEOSSOPVSA-N 449.503 4.121 30 50 IIEA CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)ccc1O 4067990 FIZWGONPSISODT-NRFANRHFSA-N 431.554 4.055 30 50 IIEA C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1OC 9289951 PUBLMOIIUOOPNM-AWEZNQCLSA-N 429.571 4.332 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 17095145 WUKGXIZBLAALJT-GDBMZVCRSA-N 426.856 4.261 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1 252428409 COQFUICHZXAQKY-QSRJGDSBSA-N 432.907 4.306 30 50 IIEA CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 16247230 FXLDZRULKUHODZ-QFIPXVFZSA-N 440.540 4.379 30 50 IIEA O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681694 VIONGDJUYAYOPU-UHFFFAOYSA-N 428.166 4.003 30 50 IIEA in-vitro C#CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O 408822408 BJGKSAWTLDFBCK-UVTDQMKNSA-N 448.784 4.037 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc3c(c2c1=O)CCC3 628134 XOYAIPASWHWPMI-UHFFFAOYSA-N 425.579 4.480 30 50 IIEA Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCCC2 825514 GVPMAKLVMHCUGQ-UHFFFAOYSA-N 447.280 4.424 30 50 IIEA CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 1118084 URIYSWFVUXATIM-YVEFUNNKSA-N 439.537 4.012 30 50 IIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 2190626 RKCDYEZROCSWSM-FQEVSTJZSA-N 448.357 4.387 30 50 IIEA CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@@H]1[C@@H]2C 244564027 CLEXYFLHGFJONT-KHFDYTQWSA-N 425.613 4.181 30 50 IIEA biogenic,in-vitro C[C@H]1Cc2cc(-c3ccc(CNC(=O)c4cccc(-n5ncc(C#N)c5N)c4)cc3)ccc2O1 2325706646 MXOAPXDMVMFKNG-KRWDZBQOSA-N 449.514 4.247 30 50 IIEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)c1 9110325 OYHASEGGJCHDRX-HSZRJFAPSA-N 445.471 4.495 30 50 IIEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 9559915 TZYNTBBLWVLDEB-ICSRJNTNSA-N 435.520 4.497 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F 16805567 WTRRYXPNNFGTTD-FQEVSTJZSA-N 436.395 4.414 30 50 IIEA COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc(OC)c1OC 252694363 JOMAEHBZUXNYRX-ROWISCNYSA-N 448.556 4.159 30 50 IIEA biogenic Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(Cl)cc3Cl)NC2=O)cc1 16115626 SJBPOYJXZOOZED-YJCKXXIQSA-N 435.336 4.252 30 50 IIEA C=CCOc1cccc(C(=O)N2CCC(Cc3ccc(OC)cc3)(C(=O)OCC)CC2)c1 12439065 WTIMIVHZFSZTPA-UHFFFAOYSA-N 437.536 4.288 30 50 IIEA O=[N+]([O-])c1cc(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(O)c([N+](=O)[O-])c1 32123385 RPSJLQWILXTLCS-XQFZAKLLSA-N 442.203 4.230 30 50 IIEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCCC)c(OC)c1 2487023 QQMYHJHWWKQYJL-NRFANRHFSA-N 444.553 4.254 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1 9086364 WOZWKPAOZOOGLO-FQEVSTJZSA-N 429.900 4.272 30 50 IIEA Cc1ccccc1-c1cc(N=C(O)C(O)=Nc2ccc(CCN3CCOC3=O)cc2)n[nH]1 328596743 XKIGOVTXSJFBCX-UHFFFAOYSA-N 433.468 4.256 30 50 IIEA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N\O)[C@H]6C[C@@H](O)CC[C@@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1772491858 UVCZBQKGSYAGJD-NWWMVICKSA-N 444.660 4.147 30 50 IIEA C#C[C@]1(O)CCN(C(=O)NC[C@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)C1 1875333314 NYNGMUUJFKVSAH-JPYJTQIMSA-N 442.346 4.386 30 50 IIEA CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3/CCc4ccccc4C3=O)cc2)s1 6391787 PZVYTAGDTIFAAT-SQFISAMPSA-N 440.550 4.026 30 50 IIEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(Br)c2)no1 13550964 YNPRDTHROFERMD-MRXNPFEDSA-N 429.226 4.121 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 19880567 BITQSYFYGDGYJR-JLTOFOAXSA-N 435.442 4.396 30 50 IIEA biogenic O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1cccs1 96101684 LISYSJBSPIAULE-GOSISDBHSA-N 427.913 4.267 30 50 IIEA N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 247702473 AQULJRSRXRODPA-ZOJNDGCKSA-N 437.474 4.072 30 50 IIEA COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2oc(CO)nc2C#N)cc1 1857800796 OQECNIWYKWFFLM-QFIPXVFZSA-N 434.883 4.334 30 50 IIEA Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1B1OC(C)(C)C(C)(C)O1 170004724 LVJSGECMOAWPMP-UHFFFAOYSA-N 431.382 4.381 30 50 IIEA O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 263640148 ZEYVDXLQZVWIAP-AOOOYVTPSA-N 429.304 4.457 30 50 IIEA C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3C[C@@H]12 409414632 YYNSVIHMXBJYSY-GPUWNAPISA-N 439.556 4.031 30 50 IIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccncc2)cc1 1082021 OMWPVKOYPSYAFK-DVECYGJZSA-N 432.520 4.403 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)O)cc3)[C@@H]2c2ccccc2)cc1 9087572 IPEKPYCGZGSYKI-OAQYLSRUSA-N 429.428 4.176 30 50 IIEA O=S(=O)(/N=C(\NCc1ccccc1)c1ccccc1)c1ccc(Br)cc1 17967626 YDCBHSHSEZTVQE-UHFFFAOYSA-N 429.339 4.374 30 50 IIEA CCCCCCCC[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 252462109 PTQQAVJCCKDSHB-GYFSPWSTSA-N 439.664 4.430 30 50 IIEA biogenic CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCOC 9272135 ZDZPTSUCMIWWCL-QFIPXVFZSA-N 439.508 4.017 30 50 IIEA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2F)cc1 869468 IBKLSPHTUGAIFG-UHFFFAOYSA-N 437.496 4.034 30 50 IIEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 9312267 FSOWOUILGXIBKV-IBGZPJMESA-N 435.823 4.426 30 50 IIEA CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccccc1OC 9977376 GJHBAODNNSIXFB-GOTYSUTNSA-N 447.944 4.337 30 50 IIEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)c(Cl)c1 19883227 CZZFJKOYTNOHJN-MRXNPFEDSA-N 425.337 4.195 30 50 IIEA COc1ccc(/C=N\N2CCN(c3ccccc3OC)CC2)cc1OCc1ccccc1 31841356 MBVGZWKNXKRDOJ-DIBXZPPDSA-N 431.536 4.439 30 50 IIEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc2c1OCO2 409413523 FVYAOHBOLDPCSA-CNQPKBAFSA-N 442.423 4.481 30 50 IIEA biogenic CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9042751 PFQRLBDBBOSSGI-QFIPXVFZSA-N 449.507 4.242 30 50 IIEA Cc1cc(C)nc(/N=C(\Nc2ccc(F)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)n1 13483120 BJQJLORUTVWWQO-UHFFFAOYSA-N 447.923 4.105 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1)[C@@H]1C[C@@H]31 252428408 COQFUICHZXAQKY-JHSBMOBLSA-N 432.907 4.306 30 50 IIEA C/C(O)=N/CCN(C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Br)cn1 328589877 JQBIEOITOIDRSF-UHFFFAOYSA-N 446.223 4.366 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccncc2)cc1 1082023 OMWPVKOYPSYAFK-CYFREDJKSA-N 432.520 4.403 30 50 IIEA C/C(=N\N=C1/N=C(O)[C@@H](CC(=O)Nc2ccccc2C)S1)c1ccc([N+](=O)[O-])cc1 10489259 NPVIEMWTPJQYOQ-YXUUZYBBSA-N 425.470 4.084 30 50 IIEA COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(Br)c1OCc1ccccc1 15931120 DAHRMHRXBRKJKZ-LJQANCHMSA-N 445.313 4.254 30 50 IIEA Cc1c(C(=O)N(C)C)sc(NC(=O)[C@@H](C)Oc2cccc(C(F)(F)F)c2)c1C#N 16400504 KWEPLMVVRJDMNX-LLVKDONJSA-N 425.432 4.055 30 50 IIEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2C(=O)O)o1 217752635 XHJGLSMQXZFITN-KRWDZBQOSA-N 446.411 4.183 30 50 IIEA biogenic CC[C@@H](NS(=O)(=O)Cc1ccc(C#N)cc1F)c1cc(F)cc(Br)c1 480711667 HLZCFKJIILHSNE-QGZVFWFLSA-N 429.286 4.170 30 50 IIEA C[C@H](NC(=S)N/N=C/c1cccc(O[C@H](C)C(=O)O)c1)c1ccc(Cl)cc1Cl 1875324272 PPNCFUZVIFGIEM-WORATJAXSA-N 440.352 4.405 30 50 IIEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O 9560044 QTTUOYCLTBQQHL-WMLDXEAASA-N 441.911 4.457 30 50 IIEA Cc1ccc(S(=O)(=O)/N=C(/Nc2cccc(Cl)c2)Nc2nc(C)cc(C)n2)cc1 12436609 QYBCAHQJRZWKEU-UHFFFAOYSA-N 429.933 4.324 30 50 IIEA C[C@@H](NC(=O)Cn1cc(C#N)c(=O)c2cc(F)c(F)c(F)c21)c1cccc2ccccc12 253425454 CECHMZRPBJTSQA-CYBMUJFWSA-N 435.405 4.321 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccc1O 2874490 JTTRXSBUZPSYTL-UHFFFAOYSA-N 430.917 4.230 30 50 IIEA Cc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3ccc(Br)cc3)o2)cc1 8455702 ZURBFAZMOUQOHD-MTJSOVHGSA-N 449.326 4.242 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OC 19794540 RSTRHLGCXMCVAS-SFHVURJKSA-N 440.293 4.199 30 50 IIEA CC(C)CC(=O)Nc1ccc(NC(=O)C2(C/N=C(/O)OC(C)(C)C)CCOCC2)cc1 328592567 DAYZMIRSQDWBTQ-UHFFFAOYSA-N 433.549 4.136 30 50 IIEA O=C(/C=C\Nc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 857690 DDGNIXGBZQEOSH-YPKPFQOOSA-N 441.440 4.343 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9042049 CDCLIPISBUIMLF-HSZRJFAPSA-N 444.487 4.186 30 50 IIEA CC(C)(C)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 1848443837 FOCRXWDRYSGWEY-QMLAEXILSA-N 432.626 4.097 30 50 IIEA C=C(C)Cn1c(SCC(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCC3 2849495 ILRNHWQISPZAEF-UHFFFAOYSA-N 437.590 4.204 30 50 IIEA COc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)cc1OC 19890183 DVEDTBXKCBQTTJ-QHCPKHFHSA-N 436.483 4.450 30 50 IIEA O=C(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95676629 PPSAKBBLKCJDCR-UHFFFAOYSA-N 446.062 4.308 30 50 IIEA in-vitro C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2sc(CC)cc2c1=O 909636 CNLPKSHDQVIARE-UHFFFAOYSA-N 429.567 4.336 30 50 IIEA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)NCC#Cc1ccccc1 1875353316 ONRXUSHLDFJNMP-UHFFFAOYSA-N 438.350 4.166 30 50 IIEA O=C(/C=C/Nc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1 2898576 ZTCFFCBZVIGLSD-VAWYXSNFSA-N 429.479 4.266 30 50 IIEA COc1ccc(/C=N/Nc2ccc3nnc(-c4c(F)cccc4Cl)n3n2)c(OC)c1 12419927 NNVHDUMGJADKLW-FOKLQQMPSA-N 426.839 4.047 30 50 IIEA C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1csc(C)c1 17097066 CMVZQNYNSVFQGU-UHFFFAOYSA-N 430.555 4.249 30 50 IIEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 252428435 DQEWPBQEJQQZNT-FJEOLJLXSA-N 442.515 4.051 30 50 IIEA C=CCOc1ccccc1CN(Cc1ccncc1)CC1CCN(C2CCN(C)CC2)CC1 20109618 YAPWFXHALJGUEU-UHFFFAOYSA-N 448.655 4.455 30 50 IIEA C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3C[C@H]12 409414633 YYNSVIHMXBJYSY-KWVKCVPZSA-N 439.556 4.031 30 50 IIEA CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 13387782 AMHZIYYPGXSTRT-JOCHJYFZSA-N 437.492 4.309 30 50 IIEA CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 16264718 XSUVTWJBSGUNIT-BCHFMIIMSA-N 436.515 4.477 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2ccccc2c1 35880486 YYTLTLVUENNVMP-JEWAVWJGSA-N 433.504 4.016 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1 252428407 COQFUICHZXAQKY-HAVCNIAVSA-N 432.907 4.306 30 50 IIEA COc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 8415058 YYWBFYUVPBTLBL-QHCPKHFHSA-N 436.483 4.450 30 50 IIEA O=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1ccc(Br)cc1 25560411 IGEQMWVVLYMLKJ-UHFFFAOYSA-N 433.123 4.444 30 50 IIEA N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 245239754 CDNPVAMMBPNUFP-VSKRKVRLSA-N 429.863 4.263 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1 252428406 COQFUICHZXAQKY-DSECZLHOSA-N 432.907 4.306 30 50 IIEA N#Cc1nc([C@@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 1775975876 LVWXZGWKJIXWMQ-VQTJNVASSA-N 446.482 4.007 30 50 IIEA C#CCCC1(CCC(=O)NCC23C[C@@H]4C[C@H](C2)CC(NC(=O)OC(C)(C)C)(C4)C3)N=N1 2325895009 LZIMWUMAGRDDJU-WVKNIADZSA-N 428.577 4.322 30 50 IIEA COc1ccc(OC)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 969327 FMLJYCUFSARECD-VWLOTQADSA-N 447.531 4.458 30 50 IIEA O=C(C[C@@H]1S/C(=N\c2ccccc2F)N([C@@H]2C[C@H]2C2CC2)C1=O)NCc1ccccc1 1875262971 XOSRNVGIXMNWOB-RYLMSSSOSA-N 437.540 4.262 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 252428640 RVDYFDAXNLKYJU-AQHGCXBZSA-N 426.394 4.352 30 50 IIEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N([C@@H]2C[C@H]2C2CC2)C1=O 1875262964 CZUKJOARFDGKBG-KZHAKUNTSA-N 435.549 4.454 30 50 IIEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)nc21 1425666 WMLKLIWIHSHTAP-UHFFFAOYSA-N 447.520 4.073 30 50 IIEA C#CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OCC 2988424 SLNVDVZUMZAHGB-DEDYPNTBSA-N 438.461 4.242 30 50 IIEA CCn1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1 8450367 SIFLWUIQICACCC-JOCHJYFZSA-N 433.556 4.158 30 50 IIEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 8915074 LSUWDECQBMXUOS-SFHVURJKSA-N 439.811 4.328 30 50 IIEA C=CCOc1ccccc1CN1CCC([C@@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1 11787684 PISWRTOHXLCINM-HHHXNRCGSA-N 447.579 4.065 30 50 IIEA CCn1cc(-c2cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)c2C#N)c(C)n1 13960429 ZKTGZMVBODSMDX-UHFFFAOYSA-N 425.480 4.028 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1 19762596 XUKJXWYKVHYQPH-XMMPIXPASA-N 449.503 4.121 30 50 IIEA Cc1[nH]n(-c2ccc(Br)cc2Br)c(=O)c1/C=N/C1CCCC1 22590408 BJBCOSZXUDEKMP-DJKKODMXSA-N 427.140 4.361 30 50 IIEA C#CCCC1(CCSc2nnc(-c3ccc(OC)c(OC)c3)n2CCCOC)N=N1 2325899747 UZGSEKRUTRFDRO-UHFFFAOYSA-N 429.546 4.057 30 50 IIEA C=CCc1cccc2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c(=O)oc12 1228518 GQCDLNJNJUQRQC-UHFFFAOYSA-N 427.250 4.324 30 50 IIEA Cc1c(C(=O)N(C)C)sc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Cl)c2C)c1C#N 2780879 PJXACKNDTVZHLT-SECBINFHSA-N 447.870 4.007 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 17095144 WUKGXIZBLAALJT-GOEBONIOSA-N 426.856 4.261 30 50 IIEA CC(C)(C)OC(=O)N1CCC[C@@H]1CCNC(=O)c1ccc(COc2ccccc2C#N)o1 170602359 YLAQVZRZVVTYGM-GOSISDBHSA-N 439.512 4.250 30 50 IIEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 9069203 FHNUVNFNUKYBIZ-MRXNPFEDSA-N 441.852 4.488 30 50 IIEA C=CCN1C(=O)/C(=C\c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)SC1=S 2961312 MEMJUSKMPCFHGD-QGOAFFKASA-N 431.560 4.150 30 50 IIEA CCSc1nnc(N2C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)s1 12412588 USVPVAALCNVYRZ-ZDUSSCGKSA-N 430.511 4.086 30 50 IIEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc2ccccc12 15067383 MERYTIHOADTUIS-XMMPIXPASA-N 431.580 4.044 30 50 IIEA CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@]21C(=O)Nc2ccccc21 16994399 GDUDLMXTIQCMGZ-DEOSSOPVSA-N 443.532 4.158 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1118527 QWMDKCDBIFSBFN-NRFANRHFSA-N 448.431 4.365 30 50 IIEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 2851859 NCNAPPNLNXEZRF-UHFFFAOYSA-N 426.517 4.242 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F 9993268 HQCLOJPPZCDZQV-FQEVSTJZSA-N 429.419 4.188 30 50 IIEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4cccs4)n3)c2C#N)C1 12364966 MGLDKFHRYYYXOI-LBPRGKRZSA-N 426.571 4.124 30 50 IIEA COc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 19770441 JHWHQHUQKBDARZ-KSFYIVLOSA-N 425.525 4.021 30 50 IIEA biogenic CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2ccc3c(c2)OCO3)s1 20607205 HWADMVRLSJQECL-INIZCTEOSA-N 448.426 4.345 30 50 IIEA COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 27532619 TWFGYVZOFNAOTJ-JOCHJYFZSA-N 433.508 4.039 30 50 IIEA CCCCCCCCCn1c(Sc2nc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2C 2068953 VCXMTOWOBZMIQN-UHFFFAOYSA-N 441.557 4.466 30 50 IIEA CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O 8214458 NWGKJDSIEKMTRX-AAZCQSIUSA-N 428.610 4.049 30 50 IIEA in-man C=CCOc1ccccc1CN1CCC([C@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1 11787685 PISWRTOHXLCINM-MHZLTWQESA-N 447.579 4.065 30 50 IIEA CCCCCCC[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 252460768 IBLGFCZQHLJEGS-CEXUCNEFSA-N 425.637 4.040 30 50 IIEA biogenic Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)nn12 13644472 AFEUWCZPVPHPNF-GFCCVEGCSA-N 445.552 4.057 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1OC 19831413 ZCJYIMFIXFKLEO-SZNDQCEHSA-N 439.533 4.300 30 50 IIEA O=CC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1 217767019 RUKISBROENRDFT-ZONZVBGPSA-N 434.532 4.324 30 50 IIEA O=C1N(CC(O)=Nc2ccc(OCC(F)(F)F)c(Cl)c2)C(O)=NC12CCCCC2 328589339 YSCNRDPILWTJGI-UHFFFAOYSA-N 433.814 4.328 30 50 IIEA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(C#N)nc1 1309821904 HDYKXQVBGDXUBZ-FQEVSTJZSA-N 442.338 4.126 30 50 IIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 8741478 NTBXLSZNHZFKRX-FQEVSTJZSA-N 449.850 4.422 30 50 IIEA CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)s1 11934754 OIDLWKJQEGTDJX-UHFFFAOYSA-N 442.600 4.318 30 50 IIEA C=CCn1c2c(c(=O)[nH]c1=S)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 12379158 XVVCDOWVVNTIAF-UHFFFAOYSA-N 434.365 4.284 30 50 IIEA C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)NCC(F)(F)F)S/C1=N\c1ccccc1Cl 1875265368 UFKIZHXFYFRCQP-YYKPWYGZSA-N 433.883 4.139 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 2082471 MWKFNXKWFLEGFV-QHCPKHFHSA-N 448.475 4.185 30 50 IIEA CCCCCCCn1c(N/N=C(/C)c2cccc3ccccc23)nc2c1c(=O)[nH]c(=O)n2C 102296218 IAQQMECLKGGDJB-QRQIAZFYSA-N 446.555 4.383 30 50 IIEA CCCCCCC[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 252460771 IBLGFCZQHLJEGS-XOVWJXDQSA-N 425.637 4.040 30 50 IIEA biogenic O=C(Nc1ccc(OC(F)F)cc1OC(F)F)N1CCc2[nH]nc(C(F)(F)F)c2C1 1875259415 KBNWFOPETZVRJJ-UHFFFAOYSA-N 442.291 4.222 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 8919806 MDEKALWZJDTHQG-NRFANRHFSA-N 442.943 4.187 30 50 IIEA C=CCOc1ccc(C(=O)N(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C(C)C)cc1 10537221 RFKHIKXGSFYNMG-UHFFFAOYSA-N 437.496 4.369 30 50 IIEA C=CCn1c(CSc2nc(C)cc(C)n2)nnc1SCc1ccc(C(=O)OC)cc1 936508 IEJSUISAZMWQAU-UHFFFAOYSA-N 441.582 4.242 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2cccc(F)c2)cc1 13372603 AWLBXPANSBVZRS-OAQYLSRUSA-N 425.456 4.357 30 50 IIEA C=CCn1c(CN(C)Cc2ccc3c(c2)OCCO3)nnc1SCc1cccc(F)c1 55227006 LIFKDWHQTMSBCL-UHFFFAOYSA-N 440.544 4.299 30 50 IIEA C=C[C@](C)(C[C@@H](OCOC)[C@]1(C)C2=C(CCC2=O)CC[C@H]1C)C(=O)/C([N+]#N)=C(/O)OC 526066228 UQBVIMJSHSWXAR-JNSQDOHPSA-O 433.525 4.449 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1 675143 YZBNWSFABFKJIG-OXJNMPFZSA-N 435.442 4.396 30 50 IIEA biogenic C=CC[C@@H]1CC=C[C@@H](C)N1Cc1c(C(=O)N2C[C@H](C)O[C@H](C)C2)nc2ccc(Cl)cn12 19731962 VLHPFROMLPCJKS-FTEYMNFISA-N 442.991 4.332 30 50 IIEA CCCCc1ccc(NC(=S)C2=C(NCCN3CCOCC3)CC(C)(C)CC2=O)cc1 100428055 FNGJKCPDUPWSKB-UHFFFAOYSA-N 443.657 4.334 30 50 IIEA C[C@H](C(=O)NCc1csc(NC(=O)[C@H](C)c2cccc(C#N)c2)n1)c1cccc(C#N)c1 486342843 KSJZQTHGXDIMFC-JKSUJKDBSA-N 443.532 4.049 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 1213390 ZOQUBAXSSNEJLD-JOCHJYFZSA-N 425.525 4.491 30 50 IIEA CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)cc3)cc2)s1 6163489 HJCPQLOWHRZRNM-VAWYXSNFSA-N 448.957 4.363 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2)cc1 16732242 YFBMVJKYTPNDEX-HSZRJFAPSA-N 426.472 4.425 30 50 IIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl 33936464 QHGBBFNGJGFCPT-GAFLKWJRSA-N 449.906 4.045 30 50 IIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1ccc(OC)c(OC)c1 170615294 BHCNDCBWZCMWCZ-RDPSFJRHSA-N 440.492 4.040 30 50 IIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccncc3)CC(=O)O4)C2=O)c1OC 218108288 FORQLRJDVPBJAB-SYERDGIWSA-N 429.428 4.156 30 50 IIEA biogenic O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl)[C@@H]1C[C@@H]31 245226733 JRTKRFFENADNHW-LRUUCTTISA-N 432.907 4.306 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 5918406 NHYFMAWZHFLBOB-HXUWFJFHSA-N 438.871 4.250 30 50 IIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1C 9008347 ZHVXNNPFOWUZQC-NRFANRHFSA-N 442.581 4.375 30 50 IIEA C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 16193551 HIXCCAJSMVVFBT-KGENOOAVSA-N 434.467 4.058 30 50 IIEA C=CCn1c(-c2ccccc2F)nnc1S(=O)(=O)Cc1coc(-c2cccc(F)c2)n1 225684342 BGLKGLQIVDPNNX-UHFFFAOYSA-N 442.447 4.038 30 50 IIEA COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC1CCCC1 1126719 BFYRFRWEDXJKFR-KRWDZBQOSA-N 439.375 4.161 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(F)cc2)cc1 8863522 CWMBZWCBJKLIFW-NRFANRHFSA-N 425.456 4.357 30 50 IIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)c1OC 218029421 ILVSDUBGZXQDAA-UZQMFHLOSA-N 444.439 4.467 30 50 IIEA biogenic COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2)C4=O)cc2c1OCO2 253401792 FVYAOHBOLDPCSA-AHUIGUKZSA-N 442.423 4.481 30 50 IIEA CCCCCCCCOc1ccc([C@H](CC(N)=O)c2c(O)ncc(C(=O)OC)c2O)cc1 253623734 JCBLWVGNGFDUMR-SFHVURJKSA-N 444.528 4.026 30 50 IIEA biogenic COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(O)c1OC 627099 KBIQUWZYSQSNDU-UHFFFAOYSA-N 425.525 4.383 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 9009057 MEEFBHGVWFJINP-JOCHJYFZSA-N 440.515 4.143 30 50 IIEA N#Cc1c(NC(=O)c2ccccc2Cl)n(CCn2cccn2)c2nc3ccccc3nc12 1776005611 LTKAMSNPUQZJBO-UHFFFAOYSA-N 441.882 4.259 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1 1165798 DDGAECHBSBZSPR-QHCPKHFHSA-N 427.504 4.235 30 50 IIEA CC[C@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(Br)cc2)C1=O 1093399 UCSNIWCHMSIGKD-KIJUOZEOSA-N 439.356 4.180 30 50 IIEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccc(Cl)cc3)NC2=O)cc1 1212923 CCPNXPZQVSHLQB-YBNTXHARSA-N 444.944 4.079 30 50 IIEA CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)CCC3)cc1OC 8396795 SBEAUNHGNGNSJI-HSZRJFAPSA-N 443.540 4.032 30 50 IIEA COc1cc(-c2nnc(S)n2/N=C/C(Cl)=C/c2ccccc2)cc(OC)c1OC 9109415 PDVPXXSPYBMWBC-KOLAHGPOSA-N 430.917 4.373 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccnc1 9271783 PZLXBGKOVAKZCM-JOCHJYFZSA-N 438.524 4.040 30 50 IIEA biogenic CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(O)c(OC)c3)S2)cc1 13914885 DYNIHUCCFMVLCI-MHWRWJLKSA-N 432.885 4.123 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(OC)cc1 15722462 MVKQXALUOUGMNW-VLSFKVKESA-N 434.536 4.015 30 50 IIEA O=C(O)c1ccnc(N2CCC[C@H](/N=C(/O)OCC3c4ccccc4-c4ccccc43)C2)c1 328598722 NYNIFJJAMGNERH-SFHVURJKSA-N 443.503 4.492 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccc([N+](=O)[O-])cc1 2861577 BNZXZHSBVJBUKF-UHFFFAOYSA-N 439.497 4.169 30 50 IIEA C=CCOc1cccc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccccc4F)CC3)O2)c1 11966331 IAVOOKATAWQTPO-HSZRJFAPSA-N 438.543 4.334 30 50 IIEA Cc1c(/C=C2\S/C(=N\c3ccccc3)N(N(C)C)C2=O)c2ccccc2n1CC(=O)O 220959854 KXLIEBUONHZMAX-AXBKCQHESA-N 434.521 4.115 30 50 IIEA CC(C)c1ccc(-c2nc(C(=O)NS(=O)(=O)Cc3ccccc3C#N)cs2)cc1 916776024 OCBULCASRWXBDR-UHFFFAOYSA-N 425.535 4.065 30 50 IIEA CCCc1cc(=O)nc(N/C(=N\C(=O)[C@@H](CC)c2ccccc2)Nc2ccc(F)cc2)[nH]1 13749114 ZXKMQTJBKZKECL-FQEVSTJZSA-N 435.503 4.462 30 50 IIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(N(C)C)cc1 9087398 BGYVIGDDBJRLBD-IBGZPJMESA-N 441.325 4.279 30 50 IIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)COC(=O)CCC(=O)O 253534410 CYWICJWKZPXJSA-IHZUBKJDSA-N 430.541 4.112 30 50 IIEA COc1cccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2cccc(OC)c2OC)c1OC 2236884 NKUFQBFJFLJPCE-AQPAOHHBSA-N 447.491 4.322 30 50 IIEA O=C1/C(=N/Nc2nc3ccccc3s2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 100555968 YHLHDLLQLZZQPL-HIXSDJFHSA-N 442.460 4.424 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(Br)c1 1461684 APEWJGONSPQPJC-GOSISDBHSA-N 440.293 4.199 30 50 IIEA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 12196599 QOCGFCGRLNKGBX-IOSOZGCBSA-N 449.547 4.291 30 50 IIEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O 12329973 CYRAJCNTBDAABB-OAQYLSRUSA-N 447.579 4.289 30 50 IIEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 19884170 CFRFEQZUOXZHKJ-GOSISDBHSA-N 437.298 4.272 30 50 IIEA CCOc1ccc(N/C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1 15684651 OMAHNXSGEUKCMK-UHFFFAOYSA-N 439.541 4.069 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccs1 19638713 MLNCGZXBMOIYRV-FPSMJMQUSA-N 443.565 4.237 30 50 IIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 19880569 BITQSYFYGDGYJR-XOBRGWDASA-N 435.442 4.396 30 50 IIEA biogenic Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)ccc1OCC(C)C 9302011 YFAHFVPSTPKBIE-NRFANRHFSA-N 442.581 4.231 30 50 IIEA COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1 9761235 UMMUESCEWJEDHG-HXUWFJFHSA-N 438.911 4.303 30 50 IIEA C=C(Cl)Cn1c(=O)c(CN[C@@H](C)c2csc(C)n2)cc2cc(OC)c(OC)cc21 15007178 WIPLRZVXRHEXIO-ZDUSSCGKSA-N 433.961 4.387 30 50 IIEA C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN[C@H]1CCCC[C@H]1Cc1ccco1 252694002 GXZYBCLGOGIELF-PGRPLILTSA-N 427.585 4.498 30 50 IIEA biogenic Fc1ccc(-c2cs/c(=N/C[C@H]3CCCO3)n2/N=C/c2ccc3c(c2)OCCO3)cc1 253416056 SKRITMCMOMSUJB-OSEXIWCNSA-N 439.512 4.089 30 50 IIEA COc1ccc(-c2oc(/N=C/N3CCN(C)CC3)c(C#N)c2-c2ccc(OC)cc2)cc1 1178820 ASGWNDMWNHNAKA-WPWMEQJKSA-N 430.508 4.410 30 50 IIEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1OC 9374261 IDAVOGDCWGCYDW-OAQYLSRUSA-N 425.481 4.091 30 50 IIEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)cc1Cl 15768366 DWAUGHULBFJOMV-GGWRSAJRSA-N 426.929 4.264 30 50 IIEA N#Cc1ccc(N2CCCN(c3nc4ccccc4c(=NCc4ccccc4)[nH]3)CC2)cc1 2325866601 RGYCYHGIYIVQEO-UHFFFAOYSA-N 434.547 4.252 30 50 IIEA O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 8846442 QZBDWWITWCVKAP-JOCHJYFZSA-N 447.418 4.072 30 50 IIEA C=CCn1c(CNC(=O)c2cc(OC)cc(OC)c2)nnc1SCc1cccc(C)c1 12191616 WNSYGQAUTZMVJV-UHFFFAOYSA-N 438.553 4.012 30 50 IIEA CC(C)[C@@H]1[C@H](/C(O)=N/[C@H](C)Cn2ncc3ccccc3c2=O)CCN1C(=O)OC(C)(C)C 328593810 LNUCBRHHZZNTOS-NSISKUIASA-N 442.560 4.023 30 50 IIEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1 12589067 VPXVYXOGINXQSL-HSZRJFAPSA-N 427.548 4.438 30 50 IIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9089036 CCOXEUYHIKQTTB-PKOBYXMFSA-N 442.309 4.206 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 8738339 SIQGSJBSHNMKJV-JOCHJYFZSA-N 429.476 4.042 30 50 IIEA CCCCCCCCCCCCn1c(S[C@H](C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C 100692698 LEKZTSVLDUVVNV-QGZVFWFLSA-N 436.622 4.414 30 50 IIEA CCOC(=O)c1ccc(C(=O)N2CCN(C)c3ccc(-c4ccc(C#N)s4)cc32)nc1C 2325723473 BUCDBPMMIWNKGG-UHFFFAOYSA-N 446.532 4.264 30 50 IIEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 4008747 FRIIQROATIRGLM-QFIPXVFZSA-N 432.455 4.036 30 50 IIEA Cc1cccc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)c1 12437331 GFWRAHFEGLPXIE-UHFFFAOYSA-N 429.933 4.324 30 50 IIEA C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2csc(C)c2C)c1 19643642 NKZNJGMCPSLHAZ-ZVHZXABRSA-N 445.541 4.459 30 50 IIEA O=C(CSc1nc2ccc(/N=C\c3cc(Cl)ccc3O)cc2s1)N1CCOCC1 100457547 XFUCCSNQHFCIPK-JJFYIABZSA-N 447.969 4.357 30 50 IIEA C[C@@](C#N)(NC(=O)CN1CCC[C@H]1c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1)C1CC1 252671694 NZMYNCPRAHPWNQ-RXVVDRJESA-N 431.462 4.041 30 50 IIEA CC(=O)Nc1ccc(CCN2CCCC/C2=N/S(=O)(=O)c2ccc(Cl)cc2)cc1 575598546 POQUVOZXJFOPBC-FLFQWRMESA-N 433.961 4.114 30 50 IIEA in-vitro C=CCc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O 9310412 BVTPMLYMYPYNGW-GZTJUZNOSA-N 428.491 4.443 30 50 IIEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc(Cl)cc1 15767751 DGZFADBTLIOTRZ-MJDKSPQASA-N 428.945 4.297 30 50 IIEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 8915073 LSUWDECQBMXUOS-GOSISDBHSA-N 439.811 4.328 30 50 IIEA COc1ccc([C@@](C#N)(CCCN2CCN(C(=O)c3ccccc3)CC2)C(C)C)cc1OC 25761260 JHTFVXYZUHSBMX-HHHXNRCGSA-N 449.595 4.359 30 50 IIEA COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c1OC 13568501 ZNAGAUVKGKDHCC-YLJYHZDGSA-N 435.520 4.495 30 50 IIEA COc1cc(/C=N/n2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc(OC)c1OC 719400 QAXUFZFMSCARHM-BRJLIKDPSA-N 435.505 4.341 30 50 IIEA COc1ccccc1C(=O)N1[C@H](C(O)=Nc2ccc3nc(C)nn3c2)C[C@@H]2CCCC[C@@H]21 328596922 BNKISAPFJHACCD-VDGAXYAQSA-N 433.512 4.108 30 50 IIEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 12205139 JAPQEFGPMHQVDO-IBVKSMDESA-N 434.580 4.199 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 27532671 GUSVZRVKYMQDAF-HXUWFJFHSA-N 438.325 4.451 30 50 IIEA C=CCNc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1 2192132 MIBMETLZRBARPH-UHFFFAOYSA-N 425.745 4.322 30 50 IIEA C=CC[C@H](NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)C(=O)OCC 170594864 KYNLIBUGPATBPB-AWEZNQCLSA-N 449.351 4.148 30 50 IIEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1 1108404 IWVPXUKELYUBKX-NPMXOYFQSA-N 444.462 4.323 30 50 IIEA CCOc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 18286388 FTCXQKGKVBUCMC-YPKPFQOOSA-N 441.509 4.299 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC 19867179 CEJHTXBETMKFLD-MZNJEOGPSA-N 433.504 4.238 30 50 IIEA CC1=C([C@H](C)[C@@H]2NC[C@H](C)C[C@@H]2O)CC[C@@H]2C3=C(C(=O)[C@H]12)[C@@]1(C)CC[C@@H](O)CC1=CC3 253484712 JEOLXONPOHXANX-JLVYXEDCSA-N 425.613 4.085 30 50 IIEA CSC[C@H](NC(=O)N=c1ccn(-c2cccc(F)c2C#N)[nH]1)c1ccccc1Cl 2325852623 MUZVTNZCRHGOTR-KRWDZBQOSA-N 429.908 4.184 30 50 IIEA CC1(C)COP(=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OC1 8842940 DIZPSGKWYREALN-NSHDSACASA-N 437.665 4.354 30 50 IIEA C=C[C@@]1([C@@H](/C=C/I)OCc2ccc(OC)cc2)COC(C)(C)O1 1501069118 ABPAGQBVBHSPBX-LELNBSJKSA-N 430.282 4.237 30 50 IIEA O=C(C#Cc1ccccc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12835897 BLIXUSAYRZJJAD-VWLOTQADSA-N 434.555 4.097 30 50 IIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 9236893 JCRCZJIWSDBAAP-FQEVSTJZSA-N 428.554 4.067 30 50 IIEA C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)c1cccc(NC(=O)c2ccoc2C)c1 17094487 SVCJFTAQILZFHT-JLPGSUDCSA-N 425.510 4.160 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 20190294 WDLXGGYJSQQKPC-NRFANRHFSA-N 442.943 4.269 30 50 IIEA N#CC1(C#N)[C@H](c2ccc(Br)cc2)O[C@@]23CCCCC[C@@H]2[C@@]1(C#N)C(=N)O3 226829300 BHVNHOIIUNPGEL-GIYDNNGJSA-N 425.286 4.348 30 50 IIEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1)c1ccc(Br)cc1 9360020 OVUCBICRNPPPMA-GOSISDBHSA-N 436.265 4.022 30 50 IIEA CC(C)(C1=CC(=O)c2ccccc2C1=O)C1OCC2(COC(c3ccccc3)OC2)CO1 12401163 PJNMYJRHXPHUOY-UHFFFAOYSA-N 434.488 4.123 30 50 IIEA COC(=O)c1cc(Br)cc(/C(O)=N/[C@H](C)c2ccc(N3CCOCC3)cc2)c1 328594187 XSXUOYXZPNCMMW-CQSZACIVSA-N 447.329 4.138 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1 9086363 WOZWKPAOZOOGLO-HXUWFJFHSA-N 429.900 4.272 30 50 IIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)oc12 13067909 QDRADAWVHBJQHB-FQEVSTJZSA-N 430.416 4.208 30 50 IIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)cc(OC)c1OC 17014265 PKUQKCVTDGGXNH-KEBDBYFISA-N 449.330 4.278 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2Cl)cc1 245226564 COQFUICHZXAQKY-ZNHHMURHSA-N 432.907 4.306 30 50 IIEA O=C1C=CC=C2[C@@H]1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCCC3=CCCCC3)n2)C1 253387840 BBGIVEMFBHJTPL-LNLFQRSKSA-N 425.964 4.355 30 50 IIEA COc1ccc(/C=N/n2c(S)nnc2-c2ccco2)cc1COc1ccc(C#N)cc1 2733720 MLWPXGZZZLXIAH-ZMOGYAJESA-N 431.477 4.168 30 50 IIEA C=CCOc1c(Br)cc(Br)cc1/C=C1\SC(=S)NC1=O 12343870 QSGNSARKTWCSIJ-YHYXMXQVSA-N 435.162 4.265 30 50 IIEA Cc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4ccc(C#CC(C)(C)O)cc4)C3)C2)c1 12373258 CLBVGSWOOJQMLW-MUUNZHRXSA-N 430.592 4.246 30 50 IIEA CCc1nnc(NS(=O)(=O)c2ccc(NC=C3Sc4ccccc4C3=O)cc2)s1 2049286293 XYWZJOZKGOQOLJ-UHFFFAOYSA-N 444.563 4.143 30 50 IIEA Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N 95584204 MKSKJVIBSRUWSZ-UHFFFAOYSA-N 437.506 4.008 30 50 IIEA O=C(N1CCSCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 108569271 GRIGWSABRSCGPH-UHFFFAOYSA-N 449.232 4.301 30 50 IIEA N#C[C@@H]1CN(C(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)CCN1Cc1ccccc1 437275261 JGBVZIYLFOGCOS-JOCHJYFZSA-N 440.478 4.484 30 50 IIEA COc1cc(OC)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 19633992 AORUGPLBIQBNIR-HSZRJFAPSA-N 441.524 4.166 30 50 IIEA C=CCn1c(S[C@H](C)C(=O)N2CCCC[C@H]2CC)nnc1[C@H]1COc2ccccc2O1 252457109 ALPOTGHBXPHVQS-MBOZVWFJSA-N 442.585 4.248 30 50 IIEA C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)c1ccc(OC)cc1 1064226 XTEKSOOXQPIPPA-UHFFFAOYSA-N 425.510 4.035 30 50 IIEA C=CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1ccncc1 19634741 KCXAPGRLJYCBKK-UHFFFAOYSA-N 441.586 4.156 30 50 IIEA N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCCC2 2792884 IMGZZYVAJWZIEI-UHFFFAOYSA-N 445.957 4.117 30 50 IIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)cc(OC)c1OC 9348422 ZWLQITZKNUESPG-KEBDBYFISA-N 449.330 4.278 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 20190298 WDLXGGYJSQQKPC-OAQYLSRUSA-N 442.943 4.269 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)[C@@H]1C[C@@H]31 252327496 HFROJLWGUORVJS-FFBMYSOHSA-N 432.907 4.306 30 50 IIEA C=C(Cl)COc1nc2cc(SC)ccc2cc1CN[C@H](CCSC)C(=O)OC 15005566 SHYXQJPZQGXSML-QGZVFWFLSA-N 441.018 4.472 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl 20265449 LOEHMIQANHBYJP-FQEVSTJZSA-N 446.906 4.018 30 50 IIEA N#CCC1(CNC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 225481411 CONMUHIIIZHOKC-UHFFFAOYSA-N 431.414 4.147 30 50 IIEA C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN[C@@H]1CCCC[C@H]1Cc1ccco1 252694003 GXZYBCLGOGIELF-ZKKOPIPXSA-N 427.585 4.498 30 50 IIEA biogenic C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1-c1ccc(C)cc1 1117783 WVZLAQOSNYDZRT-UHFFFAOYSA-N 436.537 4.347 30 50 IIEA N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCC2 2882910 HBYUSKUEWOQACI-UHFFFAOYSA-N 438.490 4.403 30 50 IIEA COc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC 19535462 JWPMNJFFUMUNRY-HSZRJFAPSA-N 433.504 4.415 30 50 IIEA CC(=O)Oc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 19535706 VUFSTPBNSHUMHT-DEOSSOPVSA-N 431.488 4.323 30 50 IIEA C=CCCC(=O)NCc1cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1 12455264 VJLIFGZKOFOESJ-UHFFFAOYSA-N 440.927 4.379 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1203720 MZIVWFSXKVYNSG-HSZRJFAPSA-N 448.475 4.315 30 50 IIEA CCOC(=O)c1sc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C 14596669 YRARJESVNUZOKE-UHFFFAOYSA-N 442.497 4.256 30 50 IIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1ccc(OC)c(OC)c1 170615293 BHCNDCBWZCMWCZ-GBXCKJPGSA-N 440.492 4.040 30 50 IIEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 9559989 JAKIEAKVFRAYLL-UTKZUKDTSA-N 435.520 4.497 30 50 IIEA O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1 252634246 WLPQUXWWPXYFKN-QAARQCQPSA-N 449.576 4.306 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 861196 XQVCRZXCOWXCHU-QHCPKHFHSA-N 448.475 4.315 30 50 IIEA O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccco1)c1ccc(Cl)cc1 1217183 MVCWGCWPSGOQIM-LPYMAVHISA-N 426.885 4.098 30 50 IIEA C[C@@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)c2C#N)C1 1431934 PPDTWMRWXRASGH-LLVKDONJSA-N 446.458 4.056 30 50 IIEA CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 13387781 AMHZIYYPGXSTRT-QFIPXVFZSA-N 437.492 4.309 30 50 IIEA O=C([C@@H](C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(O)(F)F 1857777575 DPPIEXSGZYVZJT-PVQJCKRUSA-N 446.081 4.423 30 50 IIEA COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1Cl 20562227 IMYLEOBGZZGQAM-BTYIYWSLSA-N 431.916 4.039 30 50 IIEA COC(=O)/C=C1/O[C@](C)(OC)O[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C 1248511710 KCQHQCDHFVGNMK-UHNGMJFRSA-N 430.541 4.291 30 50 IIEA C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 13940270 TVDDFEAUFJSQFG-CAOOACKPSA-N 433.291 4.490 30 50 IIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC 170619961 OUOOMVUXUAAODH-YKSBVNFPSA-N 440.492 4.040 30 50 IIEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 860879 WYUUGIWVTSIHMZ-LJQANCHMSA-N 435.823 4.426 30 50 IIEA Cc1ccccc1-c1nnn(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 8590800 DWXPGEUTNAZLMQ-OAHLLOKOSA-N 434.569 4.371 30 50 IIEA Fc1ccc(-c2cs/c(=N/C[C@H]3CCCO3)n2/N=C/c2ccc3c(c2)OCO3)cc1 253416012 KZTLUXXKSWBDLF-YDSPHHTISA-N 425.485 4.046 30 50 IIEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc(Cl)cc1 15767754 DGZFADBTLIOTRZ-VBYICHLGSA-N 428.945 4.297 30 50 IIEA 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)cc1 169693477 QIWZBLACHHEIOT-STJTYLQHSA-N 445.943 4.295 30 50 IIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)c(OC)c3)CC(=O)O4)C2=O)cc1 217638158 ZEHCVADQWGQOHF-JGVLGKFESA-N 444.439 4.467 30 50 IIEA biogenic COc1ccc(-c2csc([C@H](C#N)C(=O)c3cnc(OC)c(Cl)c3)n2)cc1OC 2325710617 IWPJKCOMCXNGFJ-CYBMUJFWSA-N 429.885 4.374 30 50 IIEA COc1ccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(OC)c2)cc1OC 2786305 QSDJNAYNFZGZFZ-AQPAOHHBSA-N 447.491 4.322 30 50 IIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccs2)cc1C 9380424 MNAUVGBVSHGTDW-HXUWFJFHSA-N 429.538 4.460 30 50 IIEA COc1ccc([C@H](CNC(=O)c2cccc(COc3ccc(C#N)cc3)c2)N(C)C)cc1 1875258777 NAMJWYRZMYKIDJ-VWLOTQADSA-N 429.520 4.179 30 50 IIEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)CCC(=O)N4C)n2)cc1OC 2325707463 AYUMVNLNQCYSFT-QGZVFWFLSA-N 447.516 4.226 30 50 IIEA COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 6459035 VTLLDAOHJMUHSG-NRFANRHFSA-N 441.455 4.058 30 50 IIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 8837838 WSCRJBWIGYJKLQ-HKUYNNGSSA-N 442.855 4.006 30 50 IIEA CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CC/N=C(/O)[C@@H]1Oc2ccccc2O[C@H]1C 328600775 ZRXQCKBJCDXYNJ-GEQKSPFYSA-N 435.524 4.295 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 2739163 PONAQKGWSRFFED-HSZRJFAPSA-N 448.475 4.185 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 8856413 ZJBFJINBZDWCKS-QFIPXVFZSA-N 440.515 4.143 30 50 IIEA C=CCN(Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1)[C@@H]1CCS(=O)(=O)C1 19792749 OWPZMRJDHNJQJI-HSZRJFAPSA-N 427.614 4.310 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1 969322 FSEKZYLUVPACJP-XMMPIXPASA-N 433.504 4.415 30 50 IIEA Cc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccccc1 16114970 FTNKEAAZVPYCDX-XAOCGEIJSA-N 445.548 4.044 30 50 IIEA Cc1cccc[n+]1C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1 33591095 IWVJPKHSMHIIBO-NMWGTECJSA-N 426.840 4.269 30 50 IIEA C=CCSc1nnc2c(n1)O[C@H](c1cccc(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 9731129 YHJOUIJGFKSRQD-JOCHJYFZSA-N 448.504 4.186 30 50 IIEA C[C@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](O)(Cn1cncn1)c1cc(F)ccc1F 114882716 DDFOUSQFMYRUQK-PEBXRYMYSA-N 437.475 4.243 30 50 IIEA N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226829183 KYALBPLGYULVJR-BHDDXSALSA-N 429.863 4.263 30 50 IIEA Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1198837 MAVYMFVQJUOPBU-UHFFFAOYSA-N 437.496 4.034 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 2190445 ZXOHIGJZYPUQQR-LJQANCHMSA-N 437.458 4.499 30 50 IIEA COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c1OC 13568499 ZNAGAUVKGKDHCC-FXAWDEMLSA-N 435.520 4.495 30 50 IIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cccc(Cl)c1)C2 14538309 DFQYBRWSBXLYSH-FQEVSTJZSA-N 426.992 4.386 30 50 IIEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc2c1OCCO2 253414193 WSSCAUUZBLZWCZ-CJMVGXJBSA-N 446.411 4.117 30 50 IIEA biogenic O=C(C[C@H]1S/C(=N/c2ccsc2)N(Cc2cccs2)C1=O)NCC(F)(F)F 1875265349 LDHADDYVCHYHRQ-GHTHLWOPSA-N 433.502 4.010 30 50 IIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)s1 9363627 OPGNNIJFOGEAQZ-INIZCTEOSA-N 429.860 4.422 30 50 IIEA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N\O)[C@H]6C[C@H](O)CC[C@@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1772491860 UVCZBQKGSYAGJD-REFVYXSXSA-N 444.660 4.147 30 50 IIEA C=CCSC1=N/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)S1 3001294 VZQPKBCTXNDSMO-XFFZJAGNSA-N 447.319 4.198 30 50 IIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C[C@@H]3CC=CCC3)CC2)C1=O 14882534 YJIFPUYQZRBLSP-YWEHKCAJSA-N 447.623 4.392 30 50 IIEA Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccco2)n[nH]c1=S 17014588 VYGPYHFYGZRXRF-OMCISZLKSA-N 444.108 4.313 30 50 IIEA CCOC(=O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2C)cc1 100005511 NISSSRRNVUXYIG-PLRJNAJWSA-N 433.493 4.177 30 50 IIEA COc1ccccc1-c1cccc(N=C(O)N2CC(S(=O)(=O)c3ccccc3F)C2)c1 328596729 VDUUEVJTWMUOIT-UHFFFAOYSA-N 440.496 4.205 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl 8836126 KJXZMGDDQSIRJQ-FQEVSTJZSA-N 446.931 4.170 30 50 IIEA COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 677324 IOLRGDBKWQQJNA-QFIPXVFZSA-N 425.525 4.491 30 50 IIEA COc1ccc(NC(=S)N/N=C/c2cccc(OC(=O)c3ccc(OC)cc3)c2)cc1 2543030 VPUJDAYVCCWBBC-BUVRLJJBSA-N 435.505 4.244 30 50 IIEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc(OC)c1O 263585351 HRWUCBPYVWTHLA-HQOKVJKCSA-N 444.439 4.467 30 50 IIEA biogenic COc1cc(C#N)ccc1OC[C@H]1CCCN(c2ccc(-c3ccccc3OC)nn2)C1 1875250885 OMAQWCNLSQKCHW-IBGZPJMESA-N 430.508 4.328 30 50 IIEA Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20057700 DVABCSVUZZIKBB-HSZRJFAPSA-N 436.552 4.312 30 50 IIEA COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 8413115 NZLXBLFGIGUASL-HSZRJFAPSA-N 447.535 4.342 30 50 IIEA CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 25763872 BOJMLROOEOPUNL-NRFANRHFSA-N 439.418 4.480 30 50 IIEA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N\O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1772491851 UVCZBQKGSYAGJD-AGUPPJCTSA-N 444.660 4.147 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 13800107 SXUHZWQXTNXLGU-LJQANCHMSA-N 433.335 4.442 30 50 IIEA C=CCn1c(CNC(=O)c2cc(OC)ccc2OC)nnc1SCc1cccc(C)c1 11868205 VMFUAMAGWUFTDV-UHFFFAOYSA-N 438.553 4.012 30 50 IIEA C#Cc1cccc(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 55244239 SHDWQOUBDMDTDX-HSZRJFAPSA-N 441.497 4.114 30 50 IIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 8856414 ZJBFJINBZDWCKS-JOCHJYFZSA-N 440.515 4.143 30 50 IIEA COc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](/N=C(/O)c2ccccc2)c2ccccc2)cc1 328592478 VULRRCBIMUUIGS-HTAPYJJXSA-N 432.476 4.312 30 50 IIEA C/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1cccc(NC(=O)c2ccoc2C)c1 19630037 PZYYBTHHHVEAGE-KOEQRZSOSA-N 439.537 4.468 30 50 IIEA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 55153123 RHUUTPZJFVIJKQ-VWLOTQADSA-N 425.594 4.259 30 50 IIEA CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C#N 2738343 OMXOEHXSVFXKKZ-UHFFFAOYSA-N 435.269 4.416 30 50 IIEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1)c1cccc(Br)c1 6447020 XQCUDFVUTLGBQC-SFHVURJKSA-N 436.265 4.022 30 50 IIEA Cc1ccc(CSc2nc(=O)c3c([nH]2)NC2=C(C(=O)CCC2)[C@H]3c2ccncc2)cc1 5074935 JHXICTVCMWBYMM-LJQANCHMSA-N 430.533 4.330 30 50 IIEA COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O 6136390 KTTPQKLBGLNHQS-FQEVSTJZSA-N 436.851 4.232 30 50 IIEA C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 16448106 ZLPKHQUJWIBHIT-FQEVSTJZSA-N 441.915 4.481 30 50 IIEA COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1)[N@@+](C)(Cc1ccccc1)CC3)OCO2 248022164 JOXWNWICYQEYLB-QDPGVEIFSA-O 431.512 4.307 30 50 IIEA biogenic C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)SC1=S 2029863 CWRHJQBPTAHYAE-LDADJPATSA-N 429.494 4.441 30 50 IIEA C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1 12343283 CVZHVQPRLCIACN-BUVRLJJBSA-N 427.913 4.295 30 50 IIEA COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)SC1=Nc1ccccc1 252327528 MTWKHTNDVUZGSW-OUUDUQSLSA-N 437.565 4.082 30 50 IIEA Cc1ccc(S(=O)(=O)N/N=C2\CCCc3c2[nH]c2ccc(Br)cc32)cc1 1228941 WMIULOKZEKUTNS-RELWKKBWSA-N 432.343 4.258 30 50 IIEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC 2055257 QQVYUFCEZKUJJJ-NRFANRHFSA-N 443.540 4.414 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 8740892 NZJWDJPRFSARRF-QFIPXVFZSA-N 432.451 4.316 30 50 IIEA CC(C)(O)C#Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)c1 12373423 MLKAJQVWZMDRAU-AREMUKBSSA-N 435.527 4.473 30 50 IIEA C=CCn1c(=O)c(C(=O)NCCCCCCCCC)c(O)c2cc(OC)c(OC)cc21 200184288 CEVYRYNIUAZTMC-UHFFFAOYSA-N 430.545 4.391 30 50 IIEA C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OCC 2850790 QRLOQITZJSEHIV-QHCPKHFHSA-N 449.503 4.257 30 50 IIEA COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)c1 16731200 ZESIXULZFJAOKL-JOCHJYFZSA-N 448.450 4.016 30 50 IIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2Cl)cc1)[C@@H]1C[C@@H]31 245226561 COQFUICHZXAQKY-AEZRXPCCSA-N 432.907 4.306 30 50 IIEA N#Cc1cc(S(=O)(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)ccc1Cl 328594214 ZJUFOCARDDDNGD-CQSZACIVSA-N 433.942 4.196 30 50 IIEA C#CCCC1(CCNC(=O)c2ccc([C@H]3CCCCN3C(=O)OC(C)(C)C)n2C)N=N1 2325900244 QTTFWAJMBGJLQK-GOSISDBHSA-N 427.549 4.183 30 50 IIEA C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc(OC)c1 2544625 NASCKUOCLUWHBO-UHFFFAOYSA-N 443.960 4.469 30 50 IIEA CCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 101617452 NHDCJFMLCSDPQW-ZFGLAFRWSA-N 436.508 4.325 30 50 IIEA COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 8413110 NZLXBLFGIGUASL-QHCPKHFHSA-N 447.535 4.342 30 50 IIEA C=CCC1(CC=C)CCCN1Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1 12438184 DZDFWLTXQPVABB-UHFFFAOYSA-N 427.614 4.406 30 50 IIEA COc1ccccc1-c1nn(C)cc1/C(O)=N/CCc1nc(-c2ccc(Cl)cc2)n[nH]1 328591581 VKPJKESJJQTAAL-UHFFFAOYSA-N 436.903 4.082 30 50 IIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2cccs2)s1 8739875 FLMGEXGKFPHADW-QGZVFWFLSA-N 441.534 4.478 30 50 IIEA O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl 9331962 VNBQSONCTGRHRZ-RRDOOKONSA-N 427.835 4.229 30 50 IIEA C=C(C)Cn1nc(C)c(CCC(=O)N(CCCOC)C[C@@H]2CCCN3CCCC[C@H]23)c1C 409415160 VTCKMNNPRGWZOQ-UKILVPOCSA-N 444.664 4.138 30 50 IIEA biogenic COc1ccc(CCN2C(=O)C[C@H](C(=O)O)S/C2=N\c2ccc(Cl)cc2)cc1OC 13372227 WEGSTLHFAJRVGC-GLEDVZQVSA-N 448.928 4.006 30 50 IIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(CC)o3)CC2)C1=O 14878760 MUEBVYSISSCRKH-MHZLTWQESA-N 447.579 4.001 30 50 IIEA CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)s1 18285476 CQTOEYMGRJEPEZ-SEYXRHQNSA-N 428.539 4.018 30 50 IIEA CC[C@H](NS(=O)(=O)Cc1ccc(C#N)cc1F)c1cc(F)cc(Br)c1 480711666 HLZCFKJIILHSNE-KRWDZBQOSA-N 429.286 4.170 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 8857967 KUUCUYPCPMGLTR-QHCPKHFHSA-N 426.472 4.425 30 50 IIEA CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)OCO2 13496403 ITAOOJWAJMEEOD-UHFFFAOYSA-N 436.489 4.174 30 50 IIEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 844234 PXTBMQHHNHQJBP-HSZRJFAPSA-N 432.476 4.349 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1OC 19629849 YRQJSHGZUITBET-PEBXRYMYSA-N 439.533 4.300 30 50 IIEA Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)cc1 15684573 IRDUQTUJZVOEDE-UHFFFAOYSA-N 429.933 4.324 30 50 IIEA COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1O 2820067 XAWYNZKQEPRQGP-DEOSSOPVSA-N 433.504 4.155 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 19880572 BITQSYFYGDGYJR-VLIAUNLRSA-N 435.442 4.396 30 50 IIEA biogenic CCOc1ccc(-c2nnc(S)n2N/N=C/c2cc(Br)ccc2F)cc1 16807942 FYGMRQPTFZSBCR-KEBDBYFISA-N 436.310 4.112 30 50 IIEA COc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 19770442 JHWHQHUQKBDARZ-AOMKIAJQSA-N 425.525 4.021 30 50 IIEA biogenic C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1 1108405 IWVPXUKELYUBKX-IQMFZBJNSA-N 444.462 4.323 30 50 IIEA COC(=O)c1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 9232705 JWZUKYIVAFRKAJ-DNVJHFABSA-N 439.515 4.490 30 50 IIEA C=CCCC(=O)NCCCOc1cccc(CN2CCN(c3cccc(C)c3C)CC2)c1 55168638 CYECBNWQFCLDTH-UHFFFAOYSA-N 435.612 4.477 30 50 IIEA C#CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 13471648 IMCFVMXMGABFRP-HXUWFJFHSA-N 439.899 4.017 30 50 IIEA CCCCN(CCCC)CCCNC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 253488103 XACOJSKEQRDALU-VMQDIAFOSA-N 434.665 4.395 30 50 IIEA Cc1nn(-c2ccccn2)c(C)c1/C=N/Nc1cc(C(F)(F)F)nc(-c2ccccn2)n1 1875253116 IZPMQQXOCDDXPH-KKMKTNMSSA-N 438.417 4.201 30 50 IIEA CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 19315162 HOOZNEUIJGXLML-LJQANCHMSA-N 448.313 4.097 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(N(C)C)cc2)cc1 1201814 UZMAEXUYGLAWJQ-VWLOTQADSA-N 446.547 4.473 30 50 IIEA CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc(/C=N/[C@H]3CCS(=O)(=O)C3)cc2)cc1 5613745 CJCDBCYRMMHDFS-VNRSURAYSA-N 425.550 4.209 30 50 IIEA C=C(Cl)COc1nc2cc(SC)ccc2cc1CN[C@@H](CCSC)C(=O)OC 15005568 SHYXQJPZQGXSML-KRWDZBQOSA-N 441.018 4.472 30 50 IIEA C=CCN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 16728836 DCELVEPGCRVXOO-LGMDPLHJSA-N 435.530 4.182 30 50 IIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 35898348 ZRTJEUJHCCMWOX-NGVQZCTJSA-N 445.943 4.295 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 239203148 RVDYFDAXNLKYJU-FKAIMOKRSA-N 426.394 4.352 30 50 IIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 6460117 LUGWDEWBPBKTHL-HXUWFJFHSA-N 429.419 4.188 30 50 IIEA C=C(Cl)COc1cc(CN(C(=O)c2cccs2)[C@H]2CCCCNC2=O)ccc1OC 14991607 HOZZKTQLTZUDJY-KRWDZBQOSA-N 448.972 4.199 30 50 IIEA N#C[C@@H](C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc2ccccc2n1 197690679 CBKZHDBGFWHSLG-LJQANCHMSA-N 438.464 4.102 30 50 IIEA COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 815974 JPNBZXVZTISHHK-HXUWFJFHSA-N 430.932 4.035 30 50 IIEA COc1ccc(CCN2CCC[C@H](CN(C)Cc3ccc(C#CC(C)(C)O)s3)C2)cc1 11753631 YKQDVSLPDHMZTB-JOCHJYFZSA-N 440.653 4.266 30 50 IIEA C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)SC1=S 1206557 AVLHMOHUMJNFOL-POHAHGRESA-N 435.162 4.304 30 50 IIEA CCOCCC1(CN2C(=O)[C@H](CC(=O)NC)S/C2=N/c2cccc(Cl)c2)CCC1 1875262568 GOOBDLSVIWHWSA-OVJLLXBISA-N 437.993 4.005 30 50 IIEA COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 11881229 NLAWKGDMJGDHQK-JOCHJYFZSA-N 432.564 4.058 30 50 IIEA COc1ccc(CCN/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 18168801 RYDQMWJIIQZSLQ-UHFFFAOYSA-N 428.941 4.316 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F 20135596 WHYAUIKWFJOMIT-HXUWFJFHSA-N 430.907 4.399 30 50 IIEA O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1 253411253 OKCYYSRTPGZRHT-OBLBUWMUSA-N 426.380 4.443 30 50 IIEA biogenic C=C[C@](C)(C[C@@H](OCOC)[C@]1(C)C2=C(CCC2=O)CC[C@@H]1C)C(=O)/C([N+]#N)=C(/O)OC 526066229 UQBVIMJSHSWXAR-VITDHJIUSA-O 433.525 4.449 30 50 IIEA O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc(Br)cn1 2138557 LTQSGGVVXBIINT-UHFFFAOYSA-N 447.104 4.437 30 50 IIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccco2)nc1C 8740675 NZFOJNGAEFTIAK-CQSZACIVSA-N 444.490 4.066 30 50 IIEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 9312266 FSOWOUILGXIBKV-LJQANCHMSA-N 435.823 4.426 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 19928933 PABFTQUWSUZUGV-DEOSSOPVSA-N 448.563 4.398 30 50 IIEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1OC)Nc1ccccc1-2 3002179 BLNPSGBMHPBQLD-HXUWFJFHSA-N 438.509 4.346 30 50 IIEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9044453 UOYIHTXVTOSCIE-QHCPKHFHSA-N 444.487 4.186 30 50 IIEA N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 13125730 DKKIVFLNXOSVFX-UHFFFAOYSA-N 427.489 4.242 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2cccc(F)c2)cc1 13372614 BUJCDEIXCUCHMB-OAQYLSRUSA-N 441.455 4.058 30 50 IIEA COc1cc(OC)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 19633996 AORUGPLBIQBNIR-QHCPKHFHSA-N 441.524 4.166 30 50 IIEA CCCCCCCC[S@](=O)[C@@H]1CS(=O)(=O)C[C@H]1[S@@](=O)CCCCCCCC 245309784 GJEMEMLEWOKQCH-RGOSMPGBSA-N 440.737 4.370 30 50 IIEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc4c(c2)OCO4)CC(=O)O3)C1=O 263585228 GMWAKFFXUFXOIT-SXOHWRJOSA-N 442.423 4.481 30 50 IIEA biogenic COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)c(OC)c1 1025576 VURUVUREYKVBAJ-HSZRJFAPSA-N 429.472 4.482 30 50 IIEA CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 1118086 URIYSWFVUXATIM-PXAZEXFGSA-N 439.537 4.012 30 50 IIEA O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1F 4283082 DTGLJJYEGZBJPT-YDZHTSKRSA-N 432.860 4.011 30 50 IIEA Cn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 14407393 ZKPBRBMXYAXLSO-FDTQLSBNSA-N 431.495 4.404 30 50 IIEA O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1cc(C(F)(F)F)ccc1Cl 16995314 VNBQSONCTGRHRZ-MJGXDETHSA-N 427.835 4.229 30 50 IIEA C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C=C\SC)[C@@H]1[C@H]2OC(=O)/C(C)=C\C 299817631 LWJFULOPSWJZSL-BZNVVBPTSA-N 448.581 4.208 30 50 IIEA biogenic O=[N+]([O-])c1cc(/C(O)=N/Cc2nc(-c3ccccc3F)cs2)ccc1N1CCOCC1 328591295 PMQFRCZIUFAXJN-UHFFFAOYSA-N 442.472 4.199 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1C 4767607 KZQOYWLHGVKXBW-UPKQVVFYSA-N 437.536 4.094 30 50 IIEA N#Cc1nc([C@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 1775975837 LVWXZGWKJIXWMQ-PMACEKPBSA-N 446.482 4.007 30 50 IIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 1775976382 LQKGEXYAACLKAT-LEWJYISDSA-N 430.957 4.445 30 50 IIEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 2775235 ACAIXZHGKFATEX-NRFANRHFSA-N 442.512 4.167 30 50 IIEA Cc1ccc(F)c(/N=C2\S[C@@H](CC(=O)NCc3ccccc3)C(=O)N2C2CCC2)c1 1875256513 KMCBVEJHMHPEMJ-UOODYVSWSA-N 425.529 4.325 30 50 IIEA N#C[C@@H]1CC[C@H](NC(=O)c2ccc(Oc3ccc(C(=O)N[C@@H]4CC[C@@H](C#N)C4)cc3)cc2)C1 2325739578 GAEDKOVKMJFSRU-YHBROIRLSA-N 442.519 4.323 30 50 IIEA COc1cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCCOC(C)=O 13915117 JNZFYBZYIDBPSQ-UNOMPAQXSA-N 446.912 4.182 30 50 IIEA CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)cc1 16247071 ASNQLSJLSWMQIE-HSZRJFAPSA-N 436.552 4.232 30 50 IIEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1)c1cccc(Br)c1 18068115 XQCUDFVUTLGBQC-GOSISDBHSA-N 436.265 4.022 30 50 IIEA CC(C)n1cc(C#N)c(NS(=O)(=O)c2ccc(Br)c(Cl)c2Cl)n1 170602162 UYQMZIWRSXDTHT-UHFFFAOYSA-N 438.134 4.206 30 50 IIEA COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc([N+](=O)[O-])cc1 2791785 ZKJSPOMWAAMBLJ-LSHDLFTRSA-N 449.439 4.316 30 50 IIEA C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 2868670 UXOMSSIRKWXKFU-UHFFFAOYSA-N 443.916 4.248 30 50 IIEA CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C#N)cc3)C2=O)cc1 137886313 WNFITYMNYKCNAY-KMDXXIMOSA-N 439.471 4.008 30 50 IIEA N#CC1(CNC(=O)CNc2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 2325739813 YABQTWPNQMFWFJ-UHFFFAOYSA-N 440.532 4.252 30 50 IIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(N(C)C)cc1 9088730 BGYVIGDDBJRLBD-LJQANCHMSA-N 441.325 4.279 30 50 IIEA CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc(C(=O)O)cc1 9510820 OINGMELHZJYFNY-ULJHMMPZSA-N 439.884 4.352 30 50 IIEA CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2ccc(C#CCCO)cc2)CC1 12298116 KMIHLVPELWNMSX-UHFFFAOYSA-N 439.983 4.462 30 50 IIEA C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](O)c1ccccc1 645864 IMMPYGIFOUGJMF-LJQANCHMSA-N 428.945 4.238 30 50 IIEA CCCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 4067869 AZYRPOQLZNAYNG-SBUREZEXSA-N 425.525 4.166 30 50 IIEA C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1cc(C)nn1C)C2 14887761 RSRDOSBKJYLBFO-UHFFFAOYSA-N 435.549 4.202 30 50 IIEA O=C(O)c1ccnc(N2CCC(/N=C(/O)OCC3c4ccccc4-c4ccccc43)CC2)c1 328594513 PSMWHBJCQDKNMO-UHFFFAOYSA-N 443.503 4.492 30 50 IIEA Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1 2529732 ZFNMGOSVVVUPTR-OEAKJJBVSA-N 428.897 4.180 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 2740262 IXDACSAVGXMERU-XMMPIXPASA-N 433.504 4.285 30 50 IIEA Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6459770 YBZRUMMUJCTMOX-NRFANRHFSA-N 425.456 4.357 30 50 IIEA COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1)[N@+](C)(Cc1ccccc1)CC3)OCO2 248022156 JOXWNWICYQEYLB-FIPFOOKPSA-O 431.512 4.307 30 50 IIEA biogenic O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 836379 BLRJJBWTXAIJPV-INIZCTEOSA-N 441.852 4.488 30 50 IIEA COc1ccccc1NC(=O)[C@@H]1CC12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 11881228 NLAWKGDMJGDHQK-QFIPXVFZSA-N 432.564 4.058 30 50 IIEA COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 626504 QAONGQBMPBLOBC-DEOSSOPVSA-N 433.504 4.415 30 50 IIEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(F)cc3)ccc2O1 1108402 IWVPXUKELYUBKX-WNSKOXEYSA-N 444.462 4.323 30 50 IIEA COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 2740263 IXDACSAVGXMERU-DEOSSOPVSA-N 433.504 4.285 30 50 IIEA C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 12342659 JPDPOOJQMOURJT-LDADJPATSA-N 426.881 4.027 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 19848649 AIHWWFQPAWLMFP-HSZRJFAPSA-N 432.520 4.308 30 50 IIEA C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 9046376 HJNKYIQMVNFYCC-OAQYLSRUSA-N 449.532 4.178 30 50 IIEA C=CCN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 15061951 YJTQVKNSHGPUJC-NRFANRHFSA-N 437.565 4.055 30 50 IIEA C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCC 16474229 KMKCUWNVPKDIPV-MHZLTWQESA-N 442.515 4.442 30 50 IIEA COc1ccccc1[C@H]1CC[C@@H](C)CN1C(=O)N=c1ccn(-c2ccc(F)cc2C#N)[nH]1 2325727408 AOBTYOJXSUZKSP-IIBYNOLFSA-N 433.487 4.319 30 50 IIEA CCCc1sc(C(=O)N[C@H](Cc2ccccc2)CN(C)C(=O)C2(C#N)CC2)cc1CC 2325877546 TWNHTTASXILPEW-HXUWFJFHSA-N 437.609 4.366 30 50 IIEA CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 674941 ADMWRHDPTUOLJV-FQEVSTJZSA-N 427.884 4.366 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1438563 WISJLPWXSFFVDK-MWTRTKDXSA-N 448.475 4.138 30 50 IIEA C(#Cc1cncnc1)c1ccc(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1 14979277 AWYNFRQWOXXWKZ-JOCHJYFZSA-N 425.561 4.245 30 50 IIEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 12205157 JAPQEFGPMHQVDO-FQRUVTKNSA-N 434.580 4.199 30 50 IIEA N#Cc1cccc(NC(=O)c2cccc(NC(=O)N[C@H]3CCN(C4CCCCC4)C3)c2)c1 2325850004 IXCVVZQBSHTIEU-QFIPXVFZSA-N 431.540 4.339 30 50 IIEA CCN(CC)c1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1 1478659 XPRCPUYGTDCAPH-OEAKJJBVSA-N 441.557 4.362 30 50 IIEA COc1ccc(/C=C2\CN(C(C)C)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 25762282 WVWMHWCGNMEMCK-HGEIODPWSA-N 437.536 4.481 30 50 IIEA C=C(C)Cc1c(C)nn(CCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1C 888090309 QZPFTVGGFVVGQQ-CXQACEEJSA-N 436.644 4.430 30 50 IIEA COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1 1129477 WNRSTYAAIMOVJC-LJQANCHMSA-N 447.472 4.384 30 50 IIEA CCN(CC)c1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4043903 RWLIHHSGCKCQEO-HSZRJFAPSA-N 440.584 4.326 30 50 IIEA Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)N2CCOCC2)cc1 8433182 XEMDVPXOURIFNA-SOFGYWHQSA-N 430.298 4.485 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC 13118868 QVNPEKBUIBDQLD-NRFANRHFSA-N 434.423 4.021 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19804961 NKQPXGYXJYGAEN-GAJHUEQPSA-N 448.475 4.138 30 50 IIEA CCCCCCCCn1c(N/N=C(/CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 101125879 HJCNIKZCUVARIC-DIBXZPPDSA-N 438.576 4.400 30 50 IIEA CC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1OCC(=O)Nc1ccccc1 1148103 SEGWSODPCLPIEI-VWLOTQADSA-N 441.487 4.058 30 50 IIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1OC 218112839 CLNAICOMCXCKMZ-SOFYTKRASA-N 429.428 4.156 30 50 IIEA biogenic C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11667894 MVWIESFDAJDQHB-OAQYLSRUSA-N 449.595 4.127 30 50 IIEA CN/C(=N\c1cc(Cl)ccc1Cl)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 8429915 CPZICPDOMQWKDB-INIZCTEOSA-N 438.336 4.274 30 50 IIEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 9177688 RCKXTXRCSJCFEA-OAQYLSRUSA-N 430.416 4.386 30 50 IIEA C=C(Cl)Cn1c(=O)c(CN[C@H](C)c2csc(C)n2)cc2cc(OC)c(OC)cc21 15007180 WIPLRZVXRHEXIO-CYBMUJFWSA-N 433.961 4.387 30 50 IIEA CCN/C(=N\c1cccc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 15658797 LWXHDNNKZDRDFM-GOSISDBHSA-N 431.945 4.401 30 50 IIEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)c1ccc(F)cc1 15746749 RKFPLTZRXPLODJ-YTIGJDNKSA-N 432.908 4.128 30 50 IIEA COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 252694361 JOMAEHBZUXNYRX-KXORKXBZSA-N 448.556 4.159 30 50 IIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cc(OC)ccc3OC)C2)[C@H]1c1cccs1 2881368 OWLKKKYBAZYQBE-FATZIPQQSA-N 439.533 4.300 30 50 IIEA C/C(=N\N=C(/N)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1cccs1 8682365 URBMKPBTNIPICZ-SLSPDHCBSA-N 441.365 4.159 30 50 IIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8738533 AEURQCRTBBWPAS-QFIPXVFZSA-N 449.482 4.090 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Br)cc2)cc1 9560056 CCAMVBSQNHOVRT-MAUKXSAKSA-N 426.310 4.462 30 50 IIEA COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)c(Cl)c3)S2)cc1OC 9358842 PTZDYLDWGTXQDQ-MMXTWKRJSA-N 438.336 4.175 30 50 IIEA COc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC 710566 GUVNGNREKQBPDZ-XMMPIXPASA-N 447.531 4.458 30 50 IIEA COc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1CSc1ccccn1 1217149 RAVMIFOFFIRXLF-YDZHTSKRSA-N 447.969 4.348 30 50 IIEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 2113560 KJPHXILFCUUVRL-JOCHJYFZSA-N 433.537 4.327 30 50 IIEA C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nnc(C)s1 19642071 UDCDBJPSROCIQJ-UHFFFAOYSA-N 444.630 4.114 30 50 IIEA COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NN=C1C(=O)CC(C)(C)CC1=O 1220255 MEGGEHRCUPNANB-UHFFFAOYSA-N 427.888 4.327 30 50 IIEA CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9123732 ZJKLLHBMJQXJIW-HSZRJFAPSA-N 445.519 4.341 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1OC 19629845 YRQJSHGZUITBET-JLCFBVMHSA-N 439.533 4.300 30 50 IIEA 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)s1 229940162 AIPDHJPPNYVCHT-ZSWSYRPQSA-N 431.554 4.011 30 50 IIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 2775725 HZHBZSRXOURRTH-OAQYLSRUSA-N 442.512 4.169 30 50 IIEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 2991657 BUDPZRJBBCFQEC-DEDYPNTBSA-N 437.473 4.032 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C 19358594 NUROKGOXRXWAGP-JOCHJYFZSA-N 440.515 4.063 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 2083606 KTEGRANAJCFQMT-RUZDIDTESA-N 446.547 4.343 30 50 IIEA CCOc1ccc(NC(=O)C[C@H]2CC3=C(C[C@@H](c4ccccc4C)CC3=O)NC2=O)cc1 334160512 GIJPLCAQBGZMCW-QZTJIDSGSA-N 432.520 4.259 30 50 IIEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 13961516 GAKGKCXKUKUHAH-NRFANRHFSA-N 437.883 4.082 30 50 IIEA O=C(ON=C1C=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C1)c1ccc(Cl)cc1 15856990 IOOSMNZTBKIHSR-UHFFFAOYSA-N 425.784 4.100 30 50 IIEA CCOc1ccc(NC(=O)C[C@@H]2CC3=C(C[C@@H](c4ccccc4C)CC3=O)NC2=O)cc1 334160511 GIJPLCAQBGZMCW-MSOLQXFVSA-N 432.520 4.259 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1C 4767600 KZQOYWLHGVKXBW-LVWPNOBMSA-N 437.536 4.094 30 50 IIEA CC[C@@H](C)[C@H](/N=C(/O)N1CCCC1)C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 328593046 HTQGDZQHSQTJHI-KDOFPFPSSA-N 437.466 4.254 30 50 IIEA C=CCN(Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1)[C@H]1CCS(=O)(=O)C1 19792750 OWPZMRJDHNJQJI-QHCPKHFHSA-N 427.614 4.310 30 50 IIEA Cc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2cccc([N+](=O)[O-])c2)s1 2732252 HUTPBUZIWHXUNC-AWEZNQCLSA-N 435.387 4.270 30 50 IIEA 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)CCc1ccccc1 3925830 GKTGBSHVNAVDCL-VCAADEISSA-N 428.569 4.171 30 50 IIEA in-vitro CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 2774675 AUSFDACMLSVDNA-NRFANRHFSA-N 445.581 4.301 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16732151 SLTCOSHOWZQVKF-QFIPXVFZSA-N 432.451 4.316 30 50 IIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 35898350 ZRTJEUJHCCMWOX-YNXJIDDESA-N 445.943 4.295 30 50 IIEA C#CCOc1cccc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)c1 100885621 MJMUWZIYABZHHV-CPNJWEJPSA-N 442.256 4.109 30 50 IIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1C 9008348 ZHVXNNPFOWUZQC-OAQYLSRUSA-N 442.581 4.375 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 9362783 MTMMHWMQNKHJPT-QFIPXVFZSA-N 444.443 4.382 30 50 IIEA C=CCOc1ccccc1/C=C1\N=C(c2ccc(I)cc2)OC1=O 2081154 RTKHAPJIQVLKDH-VBKFSLOCSA-N 431.229 4.201 30 50 IIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Cl)OCO2 12385034 UFPSIIOJOXIKRI-KQWDOYEDSA-N 440.883 4.300 30 50 IIEA Cc1cc(C(=O)Nc2ccc(Oc3ccccc3)c(C#N)c2)n2nc(C(F)(F)F)nc2n1 1875254193 YKRGXQIRCXWTLR-UHFFFAOYSA-N 438.369 4.368 30 50 IIEA CCN(CC)c1ccc(/C=N/N=C2/NC(=O)CS2)c(OCc2ccc(Cl)cc2)c1 1022974 IELPPOTXZCHBEX-FSJBWODESA-N 430.961 4.318 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9007663 PVWOQLZBQYTQIM-QFIPXVFZSA-N 448.450 4.016 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(OC)cc2)cc1 9239775 IILBZLDJNDEILP-IBGZPJMESA-N 436.489 4.333 30 50 IIEA COc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(Br)c1OC 1205906 HQPKHZYPWWYHAX-FOKLQQMPSA-N 439.265 4.250 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 27533031 WXEHXSHIDHNNIQ-HSZRJFAPSA-N 430.552 4.390 30 50 IIEA C[C@H](NC(=O)Cn1cc(C#N)c(=O)c2cc(F)c(F)c(F)c21)c1cccc2ccccc12 253425460 CECHMZRPBJTSQA-ZDUSSCGKSA-N 435.405 4.321 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1Cl 9008522 TYTQMPTYUIHQAP-LJQANCHMSA-N 448.972 4.330 30 50 IIEA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)C2=CC(=O)CC(C)(C)O2)CC1 11842327 VWVKFMXJJPHLDE-UHFFFAOYSA-N 442.600 4.044 30 50 IIEA CC(=O)C1=C(C)N(Cc2ccco2)[B-](c2ccccc2)(c2ccccc2)N=C1C(F)(F)F 334157381 ZJJOGUWKFXQCNM-UHFFFAOYSA-N 437.250 4.218 30 50 IIEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9089038 CCOXEUYHIKQTTB-IEBWSBKVSA-N 442.309 4.206 30 50 IIEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C 253499533 JBBNFGYRYNBDIH-GFVQFDCKSA-N 430.541 4.110 30 50 IIEA biogenic C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1cccs1 720293 FETGTADJWBXPAL-UHFFFAOYSA-N 442.566 4.489 30 50 IIEA Cc1ccc(S(=O)(=O)OC2CC(C)(C)N(OC(=O)c3ccccc3)C(C)(C)C2)cc1 12461879 RPESLFOARRKSAI-UHFFFAOYSA-N 431.554 4.494 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2cccc(F)c2)cc1 13372616 BUJCDEIXCUCHMB-NRFANRHFSA-N 441.455 4.058 30 50 IIEA Cc1cc(-c2cc(S(=O)(=O)N3CCC(C#N)(c4ccccc4)CC3)c(C)s2)n[nH]1 1506420714 JSYIYBZUKVBRPH-UHFFFAOYSA-N 426.567 4.001 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 2190446 ZXOHIGJZYPUQQR-IBGZPJMESA-N 437.458 4.499 30 50 IIEA C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)SC1=S 2962129 ZGXVNTNXZOMUKI-QGOAFFKASA-N 431.560 4.150 30 50 IIEA COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1OC 8838110 YHHCAYIFMYPNBU-ZMFRSBBQSA-N 437.525 4.176 30 50 IIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1 792591 HKLDODQGCIUDNU-OAHLLOKOSA-N 440.359 4.309 30 50 IIEA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1OC 2544436 FMWPARAXOZPJCB-BUVRLJJBSA-N 435.505 4.244 30 50 IIEA CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1 12206590 FIOFLGMCEYXYTM-UHFFFAOYSA-N 444.497 4.062 30 50 IIEA C=CCc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1O 2991784 MHUMREHVVJCKBW-LICLKQGHSA-N 428.491 4.443 30 50 IIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9271427 CCVDKPPJTGRPFQ-QFIPXVFZSA-N 448.475 4.169 30 50 IIEA COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19760798 QQFHGFSWXHMKNR-AVRDEDQJSA-N 425.525 4.021 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 858649 LTUXWRMJWGHDLY-NRFANRHFSA-N 430.416 4.392 30 50 IIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9271426 CCVDKPPJTGRPFQ-JOCHJYFZSA-N 448.475 4.169 30 50 IIEA N#CCCn1cc(C(=O)Nc2ccc(I)cc2)c(-c2ccccc2)n1 9510561 AJEQOQVHKVIOBW-UHFFFAOYSA-N 442.260 4.321 30 50 IIEA CCc1c(C#N)c(SCC(=O)c2ccc3c(c2)OCCO3)nc2c1C(=O)CC(C)(C)C2 3646241 GKNYSSDBXPACKI-UHFFFAOYSA-N 436.533 4.417 30 50 IIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2csc(C)n2)n1C 12135481 LMAODGROBGDDPO-HNNXBMFYSA-N 433.990 4.138 30 50 IIEA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC(C)C 679500 MBQJCJWVEBYHQL-INIZCTEOSA-N 427.364 4.017 30 50 IIEA CCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccccc1 2530541 LOUZUIPWWDWLHL-LFVJCYFKSA-N 425.554 4.435 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F 16731083 JIOKVSIHJQUOGP-NRFANRHFSA-N 447.422 4.216 30 50 IIEA CCCCCCCCCCn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 100664510 LRMPKNIMQKBIPK-UHFFFAOYSA-N 425.577 4.219 30 50 IIEA CSC[C@@H](NC(=O)N=c1ccn(-c2cccc(F)c2C#N)[nH]1)c1ccccc1Cl 2325852624 MUZVTNZCRHGOTR-QGZVFWFLSA-N 429.908 4.184 30 50 IIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 9272756 RHVMTLXDXXUXSD-GOSISDBHSA-N 430.298 4.064 30 50 IIEA C=CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1csc(CC)c1 19648002 KLIICFFQETXBQX-UHFFFAOYSA-N 448.595 4.334 30 50 IIEA Cc1nc(C(=O)Nc2ccc(Br)cc2C#N)nn1-c1ccc(OC(F)F)cc1 261490640 RNEIENMPZUKNAQ-UHFFFAOYSA-N 448.227 4.064 30 50 IIEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 979586 WXSNTYVGZRLMNC-OEAKJJBVSA-N 430.913 4.240 30 50 IIEA CCCCCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N 5318695 HRQDOZKTSDJKCI-UHFFFAOYSA-N 444.451 4.484 30 50 IIEA CCc1occc1C(=O)N(CC/N=C(/O)c1ccoc1CC)CCN1CCCCCC1 328592042 QKRIHDPWPORECZ-UHFFFAOYSA-N 429.561 4.320 30 50 IIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1201807 UZMAEXUYGLAWJQ-RUZDIDTESA-N 446.547 4.473 30 50 IIEA C=C(C)C1(n2[nH]c(=O)n(C)c2=O)[C@H]2CC[C@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 101049624 XXFDDXPSOUXBLK-YUMQZZPRSA-N 435.138 4.435 30 50 IIEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 105208986 WGCPBYBEOQDXQU-AAYPAXKJSA-N 437.839 4.039 30 50 IIEA C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCC3 628390 QFCGTHUABFHXGU-UHFFFAOYSA-N 425.579 4.480 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2sc(C)c(C)c2c1=O 628431 CQYZKYVBKYMCIC-UHFFFAOYSA-N 429.567 4.390 30 50 IIEA Cc1cc([N+](=O)[O-])ccc1NC(=O)COc1c(F)c(F)c(C(F)(F)F)c(F)c1F 15799590 NCOLMJOEGRPXMI-UHFFFAOYSA-N 426.244 4.496 30 50 IIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(O)c1 100568152 MMYIAKFOHGOARS-OAQYLSRUSA-N 445.581 4.301 30 50 IIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(OC)c1OC 170615243 XHGTYVDXGACGAX-OFNKIYASSA-N 440.492 4.040 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 19956364 WPJDCYQPHJWULN-QFIPXVFZSA-N 440.515 4.063 30 50 IIEA CCOC(=O)[C@@H]1CCCN(CC(=O)/N=C2\Nc3ccccc3N=C(C)[C@@H]2c2ccccc2)C1 54105835 LRMBMBPGFKLKDE-HYBUGGRVSA-N 446.551 4.189 30 50 IIEA CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@@H]2C 244564026 CLEXYFLHGFJONT-FLQHSZHLSA-N 425.613 4.181 30 50 IIEA biogenic,in-vitro CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(Br)cc2)cc1 1196815 FQDOMHUZZNXFEI-GOSISDBHSA-N 444.281 4.115 30 50 IIEA C/C(=C\C(=O)c1cccn(Cc2ccccc2)c1=O)c1cccn(Cc2ccccc2)c1=O 12378710 QFWSEWOGRNINII-DYTRJAOYSA-N 436.511 4.393 30 50 IIEA COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 19790785 WWRPFAJZFVCPJI-DEOSSOPVSA-N 433.504 4.415 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1438565 WISJLPWXSFFVDK-HJPURHCSSA-N 448.475 4.138 30 50 IIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(COC)o2)n1C 14958560 BSZAFVDCJAMEDZ-KRWDZBQOSA-N 446.960 4.113 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccn1 2195555 RMLIBXCHEWALHZ-UHFFFAOYSA-N 430.331 4.019 30 50 IIEA N#Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc2c1CCCC2 10212885 SMKRZGIGYVFMEG-UHFFFAOYSA-N 446.561 4.358 30 50 IIEA Cc1c([C@H](C)NCc2ccc(C#Cc3cncnc3)cc2)cnn1-c1ccc(F)cc1F 11719831 UVEQOFGAZISZFS-KRWDZBQOSA-N 429.474 4.500 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc(C)c(C)c2c1=O 1113278 NTVWNTLHKYYNLS-UHFFFAOYSA-N 445.566 4.009 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2)cc1 16732302 CVQGHAVBTFORBC-HSZRJFAPSA-N 434.536 4.172 30 50 IIEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(C2CCCCC2)C1=O 32670920 OAEBYTYZTXVMGZ-SFQUDFHCSA-N 440.594 4.135 30 50 IIEA CC(C)=C1Oc2c(ccc3c2[C@H](c2cc4cccc5c4n(c2=O)CCC5)CC(=O)O3)C1=O 217896215 LPZTXBINBDTWGH-KRWDZBQOSA-N 427.456 4.258 30 50 IIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 847625 MNAXFJBFQRHXEA-HOYKHHGWSA-N 433.504 4.238 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OC 19794539 RSTRHLGCXMCVAS-GOSISDBHSA-N 440.293 4.199 30 50 IIEA CC(=O)Nc1ccc(/C=C/C(=O)c2sc(NC(=S)NC(=O)C(C)(C)C)nc2C)cc1 25585535 FTKQYWJXMJKKOJ-DHZHZOJOSA-N 444.582 4.165 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 709261 GAHAQEUZNKUXLL-QVKFZJNVSA-N 431.479 4.291 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1 1129469 WNRSTYAAIMOVJC-IBGZPJMESA-N 447.472 4.384 30 50 IIEA CCCCCCCCCCn1c(NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 2520863 GFRKQDVUQNRCHJ-UHFFFAOYSA-N 425.577 4.485 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(C)cc2)cc1 6459767 HLUAVYQBIPJPDG-QFIPXVFZSA-N 437.492 4.227 30 50 IIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 1775976385 LQKGEXYAACLKAT-RTWAWAEBSA-N 430.957 4.445 30 50 IIEA N#CCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 439678602 PXTQUWSIWSWLJH-QHCPKHFHSA-N 445.544 4.213 30 50 IIEA C=C(C)C(=O)OCCCOc1cc(-n2nc3ccc(OC)cc3n2)c(O)c(C(C)(C)C)c1 34211677 VDEYGKYGGKVVDS-UHFFFAOYSA-N 439.512 4.320 30 50 IIEA in-vitro CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1c(OC)cccc1OC 253425856 FFCNLIKDUFNZCB-GAJHUEQPSA-N 440.492 4.040 30 50 IIEA Cc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 1794221 MHMGJAQRRFVSSN-UHFFFAOYSA-N 433.276 4.236 30 50 IIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 2928365 UFWZNGZHLGPJHI-NBGIEHNGSA-N 447.531 4.246 30 50 IIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl 20029058 QHGBBFNGJGFCPT-RBOBLBHYSA-N 449.906 4.045 30 50 IIEA C=CCc1ccc(OCCOc2cccc(/C=C3\SC(=S)NC3=O)c2)c(OC)c1 15800237 HGLDDIUSCIIHTR-ZHZULCJRSA-N 427.547 4.370 30 50 IIEA C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccccc2Cl)c1 17095651 LFOWEALHGJSWDC-IWIPYMOSSA-N 427.913 4.295 30 50 IIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(OC)c1OC 170615242 XHGTYVDXGACGAX-NFBKMPQASA-N 440.492 4.040 30 50 IIEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCC)c(OCC)c1 16729701 MGWLNUXTHJLKQC-OAQYLSRUSA-N 444.553 4.254 30 50 IIEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O 100209172 UISYXYRVIAXBHS-AQTBWJFISA-N 439.493 4.204 30 50 IIEA CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 244564024 CLEXYFLHGFJONT-CRUZRRQKSA-N 425.613 4.181 30 50 IIEA biogenic,in-vitro C#CC[C@@H](CC(=O)N1CCCN(C(=O)C[C@H](CC#C)c2ccccc2)CC1)c1ccccc1 2325724269 WOUJQOIGFZVNCY-SVBPBHIXSA-N 440.587 4.442 30 50 IIEA O=C(c1cc(Cl)ccc1C#CCN1C(=O)c2ccccc2C1=O)c1c(F)cccc1F 214470500 MRPAALCNIIILHC-UHFFFAOYSA-N 435.813 4.497 30 50 IIEA C#CCCC1(CCC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Br)cc2)N=N1 2325894737 LGZXCWURKULRLW-IBGZPJMESA-N 426.318 4.002 30 50 IIEA Cc1cc(C(=O)Nc2ccc(Oc3ccccc3C#N)cc2)n2nc(C(F)(F)F)nc2n1 1875254144 GODROQFSOCAUHX-UHFFFAOYSA-N 438.369 4.368 30 50 IIEA C=CCn1c(SCC(=O)NCc2ccco2)nc2sc(-c3ccccc3)cc2c1=O 944692 NHPZXOXVJPLQDF-UHFFFAOYSA-N 437.546 4.313 30 50 IIEA COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3sc4c(c3C#N)CCCC4)C2)cc1Cl 1062034 PRWPKKQEBOMDQG-SFHVURJKSA-N 445.928 4.301 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1165799 DDGAECHBSBZSPR-HSZRJFAPSA-N 427.504 4.235 30 50 IIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC 9331717 YGAUXFKOTBCUCN-AWQFTUOYSA-N 449.876 4.077 30 50 IIEA C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1cccc(C)c1 14995351 NVMCLBBRKAYOSL-UHFFFAOYSA-N 438.553 4.012 30 50 IIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC 170619960 OUOOMVUXUAAODH-HYBUGGRVSA-N 440.492 4.040 30 50 IIEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 860878 WYUUGIWVTSIHMZ-IBGZPJMESA-N 435.823 4.426 30 50 IIEA C=CCNC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1CCCC2 2677506 QWMPFMBCDYQTAY-UHFFFAOYSA-N 449.370 4.323 30 50 IIEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9044458 UOYIHTXVTOSCIE-HSZRJFAPSA-N 444.487 4.186 30 50 IIEA C=CCOc1c(Br)cc(CNCCc2ccc(OC)c(OC)c2)cc1OC 19922671 TXLLGPIDCGPZTK-UHFFFAOYSA-N 436.346 4.372 30 50 IIEA C=CCn1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1ccc3ncccc3c1)C2 20452697 SNYVPXSUWIZERW-UHFFFAOYSA-N 437.547 4.106 30 50 IIEA N#Cc1ccc(NC(=O)NCc2noc(-c3cccc(Br)c3)n2)cc1Cl 225523291 RFEUPZUJQHVYJB-UHFFFAOYSA-N 432.665 4.346 30 50 IIEA C=CCOc1ccc(/C=C/C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C(C)(C)C2)cc1OC 252498542 REKGOKUDISZHBY-ACUNGTFPSA-N 444.572 4.425 30 50 IIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C 631183 VSGDFFAKXNJWIJ-GOSISDBHSA-N 448.500 4.329 30 50 IIEA CS(=O)(=O)/N=C(\O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] 1851764 BGZZWXTVIYUUEY-UHFFFAOYSA-N 438.767 4.324 30 50 IIEA biogenic,in-vitro O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 8817300 YUXLPPCXYSONBT-INIZCTEOSA-N 441.852 4.488 30 50 IIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccc(F)c(F)c1)C2 14748769 KAGARXYOAAZQHN-GOSISDBHSA-N 428.527 4.011 30 50 IIEA N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc(O)c4ccccc4n3)CC2)cc1 261136256 MCMCBDOVNWSRNM-UAPYVXQJSA-N 448.548 4.196 30 50 IIEA Cc1cc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)C3CCCCCC3)CC2)cc(C)c1C#N 2332238790 LPDBHXNEVKMJEH-HKBQPEDESA-N 443.613 4.375 30 50 IIEA S=C(N/N=C/c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)Nc1ccccc1 1232842 TWESZBIYFUDTCI-DFEHQXHXSA-N 432.578 4.328 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 19957169 YOBCQGMJFLPNNU-QFIPXVFZSA-N 440.515 4.063 30 50 IIEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)CCC(=O)N4)n2)cc1OC 2325703163 ITHXXBBUBGQTGV-MRXNPFEDSA-N 433.489 4.202 30 50 IIEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 1010078 AKHIVPTZZACQEC-HXUWFJFHSA-N 438.325 4.451 30 50 IIEA COc1cccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)c1 16400207 RJEKZLDMQFJHQZ-UHFFFAOYSA-N 425.286 4.487 30 50 IIEA CCCCCCCCCCCCCCCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C 100700152 DMODUNMJRIQMEF-UHFFFAOYSA-N 449.640 4.309 30 50 IIEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 252679492 NIJDYRWVCFKWIL-KPFXFDDGSA-N 445.556 4.297 30 50 IIEA biogenic Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)nn12 13644474 AFEUWCZPVPHPNF-LBPRGKRZSA-N 445.552 4.057 30 50 IIEA COCc1cc(C)nc(N/N=C/c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)c1C#N 113353610 KAQYZZMYRBNNGF-MZJWZYIUSA-N 443.507 4.180 30 50 IIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 2069373 RMLZRUKGEGVRIK-IBGZPJMESA-N 431.916 4.387 30 50 IIEA C=C(Cl)CSc1nnc(CNC(=O)Cc2cccs2)n1-c1ccc(OC)cc1 12152249 FCNOYDATUQXXHG-UHFFFAOYSA-N 434.974 4.041 30 50 IIEA C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(CC)C(=O)N2CCc1ccccc1 14538588 GRSJZQJXQPJWQA-UHFFFAOYSA-N 447.579 4.113 30 50 IIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@H]1CCCO1)[C@H]2c1ccco1 239235681 WMQZXZHDIAAEED-NSYGIPOTSA-N 449.551 4.191 30 50 IIEA Cn1c(CNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)nc2cc(F)ccc21 804362717 MEHDVDVYSRJYOH-UHFFFAOYSA-N 439.922 4.160 30 50 IIEA COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc(Br)c2)cc1 12548811 MFPMCWFLNLRMMV-UHFFFAOYSA-N 425.286 4.487 30 50 IIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccc(F)c(F)c1)C2 14748770 KAGARXYOAAZQHN-SFHVURJKSA-N 428.527 4.011 30 50 IIEA C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2csc(C)c2)c1 17097514 YDOOJROSCWVWCO-OEAKJJBVSA-N 431.514 4.150 30 50 IIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccnc2)cc1 19770384 DNGHPWDDLCINAY-YADARESESA-N 432.520 4.403 30 50 IIEA C=CCSc1nc(N)c(C(=O)Nc2ccccc2OC)cc1C(=O)Nc1ccccc1 20294989 QYGPUMOCVIHYMI-UHFFFAOYSA-N 434.521 4.455 30 50 IIEA aggregator CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 1772492649 MGAZFFQYKGEHGK-LZYXHBCCSA-N 446.584 4.386 30 50 IIEA C=CCOc1ccccc1/C=C1\N=C(c2cccc(I)c2)OC1=O 2081197 JFBAUZMBAFUIEV-VBKFSLOCSA-N 431.229 4.201 30 50 IIEA O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100043295 DEXIXSRZQUFPIK-UHFFFAOYSA-N 428.081 4.293 30 50 IIEA CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 4075304 ZIXLCROFGGIYDT-HSZRJFAPSA-N 445.519 4.361 30 50 IIEA Cc1c([C@@H](C)NCc2ccc(C#Cc3cncnc3)cc2)cnn1-c1ccc(F)cc1F 11719824 UVEQOFGAZISZFS-QGZVFWFLSA-N 429.474 4.500 30 50 IIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 13319926 IWYXTTONQQMKTI-QHCPKHFHSA-N 445.519 4.361 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1Cl 20562229 IMYLEOBGZZGQAM-QVKFZJNVSA-N 431.916 4.039 30 50 IIEA C=CCN1C(=O)[C@@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21 1066722 JUFQHHYIILHTID-JOCHJYFZSA-N 428.326 4.368 30 50 IIEA COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c1OC 10013622 FADBZSSCRSGZHE-JOCHJYFZSA-N 436.483 4.450 30 50 IIEA COc1ccc(CCN2CCC[C@H](CN(C)Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1 12716357 BWEDGRFCPOVZME-AREMUKBSSA-N 434.624 4.204 30 50 IIEA C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2 15002285 FUFNUTIBBZDSBM-UHFFFAOYSA-N 449.576 4.442 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(F)c2)cc1 16730598 VQAWSOUEHFPUON-OAQYLSRUSA-N 425.456 4.005 30 50 IIEA COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc(OC)ccc2OC)cc1 19647309 XKPOXFBBNMPDBM-DEOSSOPVSA-N 448.519 4.319 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 9046404 FIEFWWDEICTJSX-SFHVURJKSA-N 439.468 4.167 30 50 IIEA 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)CCc1ccccc1 27642038 GKTGBSHVNAVDCL-LRTVNZSJSA-N 428.569 4.171 30 50 IIEA in-vitro O=C(O)C/N=C(/c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1 137515560 VUBRHJODHJLCIB-SVUDALLQSA-N 441.531 4.212 30 50 IIEA COc1ccccc1C(=O)N1[C@H](C(O)=Nc2ccc3nc(C)nn3c2)C[C@@H]2CCCC[C@H]21 328596920 BNKISAPFJHACCD-DBVUQKKJSA-N 433.512 4.108 30 50 IIEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)c1 709206 XCPFCVBMMNUYEC-QFIPXVFZSA-N 431.444 4.192 30 50 IIEA N#Cc1ccccc1C[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2575660 IIXHWVWQIRQSSX-IBGZPJMESA-N 426.472 4.483 30 50 IIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1O 263585613 KRAVWFWQIXPZIU-SLCIXIPPSA-N 444.439 4.467 30 50 IIEA biogenic CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2ccc3c(c2)OCO3)s1 20607204 HWADMVRLSJQECL-MRXNPFEDSA-N 448.426 4.345 30 50 IIEA C#CC[C@@H](CC(=O)N1CCCN(C(=O)C[C@@H](CC#C)c2ccccc2)CC1)c1ccccc1 2325724268 WOUJQOIGFZVNCY-MKPDMIMOSA-N 440.587 4.442 30 50 IIEA COc1ccc(/C=N/n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)cc1Br 1476009 OUGSJXGRGSDCAI-KEBDBYFISA-N 449.330 4.278 30 50 IIEA CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1cc([N+](=O)[O-])ccc1O 9846905 SECXLDHUOXWQHN-IBGZPJMESA-N 446.463 4.392 30 50 IIEA C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1cccs1 12363695 OGOGFHRHSKEBFW-UHFFFAOYSA-N 440.579 4.442 30 50 IIEA COc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1OC 239046978 GAUJCOLPOQBZTH-UHFFFAOYSA-N 443.547 4.434 30 50 IIEA Cc1ccc(-c2nnc(CCC(=O)N[C@H](C#N)c3cccc(Br)c3)o2)cc1 1875363408 HIZPPSWREIDNIS-QGZVFWFLSA-N 425.286 4.121 30 50 IIEA FC(F)c1nnc(S)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1 2790115 MNKIAOHAODMFGU-FBCYGCLPSA-N 429.246 4.321 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccccc2F)cc1 8846419 RPVFMTFQBCQQLZ-NRFANRHFSA-N 441.455 4.058 30 50 IIEA O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9380543 IMLOGXREFZNWHO-JOCHJYFZSA-N 428.444 4.416 30 50 IIEA C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 12205148 JAPQEFGPMHQVDO-FNZWTVRRSA-N 434.580 4.199 30 50 IIEA O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccncc2)o1)c1ccccc1 100706731 OSUVKSBTSHAUBG-LKUDQCMESA-N 446.448 4.440 30 50 IIEA CC1(C)OB(c2ccc3c(Cl)c(C(=O)N4CC5(CCOCC5)C4)sc3c2)OC1(C)C 1875389894 ISSDXJWPJBXKQZ-UHFFFAOYSA-N 447.793 4.107 30 50 IIEA CCCCC(CC)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1 1760324 CQWLAPNCXNPUND-UHFFFAOYSA-N 440.583 4.384 30 50 IIEA C=CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1 20193032 HOOXIYLSMVJTOX-QHCPKHFHSA-N 446.503 4.138 30 50 IIEA CCN(Cc1ccc(C#CCCO)cc1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 11874944 DPCGIWVVWZXGQM-HHHXNRCGSA-N 434.624 4.206 30 50 IIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2csc(C)n2)n1C 12135484 LMAODGROBGDDPO-OAHLLOKOSA-N 433.990 4.138 30 50 IIEA CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(I)o3)S2)cc1 15723254 DSIHTVGCDDZZCL-LCYFTJDESA-N 440.262 4.175 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 19732792 KAVZZXMSWAASDZ-KBMIEXCESA-N 446.547 4.296 30 50 IIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)O 253534411 CYWICJWKZPXJSA-TZWLMOEPSA-N 430.541 4.112 30 50 IIEA Cc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 2732253 HUTPBUZIWHXUNC-CQSZACIVSA-N 435.387 4.270 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 20079505 ZFTHYUQXZGEVFP-QHCPKHFHSA-N 436.552 4.232 30 50 IIEA CCOP(=O)(OCC)[C@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl 25559912 ZUXILRATYSPPJI-NSHDSACASA-N 425.654 4.354 30 50 IIEA CCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 250832186 RXLSFDMXVKXKLR-AIYVTKCESA-N 441.609 4.420 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccccc2F)cc1 8846418 RPVFMTFQBCQQLZ-OAQYLSRUSA-N 441.455 4.058 30 50 IIEA CCN(CC)c1ccc(/C=N/n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)c(O)c1 1475982 QVODIYLANFINKN-LPYMAVHISA-N 427.530 4.059 30 50 IIEA O=C(CN1C(=O)/C(=N\Nc2ccccc2)c2cc(Br)ccc21)Nc1ccccc1 15774694 JZYNFTLLQIZTMF-QLYXXIJNSA-N 449.308 4.251 30 50 IIEA COc1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 9861177 HSGKVSFPACJJNL-QHCPKHFHSA-N 433.508 4.014 30 50 IIEA Cc1sc(NC(=O)c2cc(C(=O)Nc3sc(C)c(C)c3C#N)n(C)n2)c(C#N)c1C 20616835 PFVCBISBVSGIKZ-UHFFFAOYSA-N 438.538 4.025 30 50 IIEA COc1cc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC 239174356 PWBFJEQCGAJBMN-UHFFFAOYSA-N 443.547 4.434 30 50 IIEA C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nc(C)cs1 2875468 QVBLVQCXMYXDIG-UHFFFAOYSA-N 429.571 4.156 30 50 IIEA O=C1CS/C(=N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)N1 22079046 NDZKXXDABGIVBD-NUGSKGIGSA-N 444.347 4.458 30 50 IIEA Cc1ccc(-c2cc(C(=O)N3CCN(c4nccnc4C#N)C[C@H]3C)c3ccccc3n2)cc1 757435915 DAICFYRRACHIPN-LJQANCHMSA-N 448.530 4.223 30 50 IIEA COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)/C=C/c1ccccc1 2521217 MJXCKFCBUBWMGP-NBKMAVCRSA-N 437.565 4.445 30 50 IIEA C=CCn1c(SCC(=O)N2CCCc3ccccc32)nc2sc(CC)cc2c1=O 12644826 PBOCGYBGMFBKQA-UHFFFAOYSA-N 425.579 4.278 30 50 IIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1c[nH]c3ccccc13)C2 14537663 VVQYSZKEBSCDSP-NRFANRHFSA-N 445.611 4.256 30 50 IIEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)c1ccc(F)cc1 15746747 RKFPLTZRXPLODJ-BIXBROTJSA-N 432.908 4.128 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19760795 QQFHGFSWXHMKNR-PGRDOPGGSA-N 425.525 4.021 30 50 IIEA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(C#N)nc1 1309821905 HDYKXQVBGDXUBZ-HXUWFJFHSA-N 442.338 4.126 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1Cl 1049311 ODPPXPCCVXMBOJ-UHFFFAOYSA-N 428.901 4.244 30 50 IIEA CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1 4846008 QFRCGTMZTZZKIR-NRFANRHFSA-N 427.497 4.382 30 50 IIEA COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 8663460 SZCYWZOUDYGDRY-QFIPXVFZSA-N 448.450 4.016 30 50 IIEA C#CC[C@@H](CC(=O)NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)c1ccccc1 2325741822 ZTFUTDBSKRJSIH-QFIPXVFZSA-N 433.529 4.268 30 50 IIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 9600751 YONKKIDANWWMTE-MHECFPHRSA-N 433.504 4.326 30 50 IIEA Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(Cl)c(Cl)c3)NC2=O)cc1 15857514 CGANMPABQWFIAX-YJCKXXIQSA-N 435.336 4.252 30 50 IIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 19848651 AIHWWFQPAWLMFP-QHCPKHFHSA-N 432.520 4.308 30 50 IIEA COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc([N+](=O)[O-])c(C)c1 2793323 JTENXNISLJMOBB-LSFURLLWSA-N 449.439 4.191 30 50 IIEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 1076981 UQRWYEZDIAYQFX-UHFFFAOYSA-N 444.944 4.436 30 50 IIEA COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1OC(C)=O 13153187 ITVAUXZBTDQMOV-OAQYLSRUSA-N 445.475 4.076 30 50 IIEA Cc1onc(OC(F)F)c1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 328596157 VITWHSWFROWXHJ-UHFFFAOYSA-N 440.268 4.423 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccccc2)cc1 12420356 HDTSYCGTHQFZRF-NRFANRHFSA-N 429.428 4.176 30 50 IIEA Cc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1 1127519 IBGHHJGJVBAOEO-UHFFFAOYSA-N 433.485 4.038 30 50 IIEA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(Cc2ccc(C#CCCO)cc2)C1 12713535 FVQKTSWLELBTKQ-HHHXNRCGSA-N 435.564 4.035 30 50 IIEA C=CCN(Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 14956141 DLVDBWLOAUZQDQ-HSZRJFAPSA-N 435.593 4.331 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 24081324 UMCSJORYPAJVRJ-NRFANRHFSA-N 442.943 4.187 30 50 IIEA CCCCCCC[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 1772492974 IBLGFCZQHLJEGS-KNGWTEOBSA-N 425.637 4.040 30 50 IIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)O 252428427 CYWICJWKZPXJSA-NWGRYQSDSA-N 430.541 4.112 30 50 IIEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 731741 HOCQBBFSEOFONT-UHFFFAOYSA-N 441.578 4.262 30 50 IIEA Oc1c(Br)cc(Br)cc1/C=N/N1CCN(c2ccccc2)CC1 2300960 GAOUUJIDJLKUMS-UDWIEESQSA-N 439.151 4.073 30 50 IIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1 13130984 HGZQMIUAYXOXMW-NRFANRHFSA-N 449.532 4.178 30 50 IIEA Cc1ccc(S(=O)(=O)n2ncc3c(B4OC(C)(C)C(C)(C)O4)c(C(C)C)ccc32)cc1 204963236 PWKSCMTYKCDUIS-UHFFFAOYSA-N 440.374 4.004 30 50 IIEA Cc1cc(OCc2ccccc2)ccc1NC(=O)[C@@H](/N=C(/O)OC(C)(C)C)C(C)(C)O 328595225 OMIAAYAKJWPUOL-HXUWFJFHSA-N 428.529 4.381 30 50 IIEA C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 9046377 HJNKYIQMVNFYCC-NRFANRHFSA-N 449.532 4.178 30 50 IIEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 87706101 PFQRLBDBBOSSGI-JOCHJYFZSA-N 449.507 4.242 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1 100555461 RNCSENFSUFCITN-HOYKHHGWSA-N 433.504 4.326 30 50 IIEA O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)N1CCOCC1 1057437 XFUCCSNQHFCIPK-SSDVNMTOSA-N 447.969 4.357 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC 1064006 OYGGDVYCWBXYPR-XDHUDOTRSA-N 433.504 4.238 30 50 IIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccs2)nc1C 9043545 BNENQJYPRBEIHE-CQSZACIVSA-N 444.490 4.066 30 50 IIEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 9559990 JAKIEAKVFRAYLL-DYESRHJHSA-N 435.520 4.497 30 50 IIEA C/C(=N\N=C(\N)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1cccs1 18143805 URBMKPBTNIPICZ-SCDDIDHTSA-N 441.365 4.159 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 20081257 UGGRLACPPQTAGY-HSZRJFAPSA-N 436.552 4.232 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC 847641 YCFFKSUQPBGSCB-BXKMTCNYSA-N 433.504 4.238 30 50 IIEA Cc1c(C(=O)N(C)C)sc(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Cl)c2C)c1C#N 2780880 PJXACKNDTVZHLT-VIFPVBQESA-N 447.870 4.007 30 50 IIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1 847600 JMPZAHWPFZRPSH-MHECFPHRSA-N 433.504 4.326 30 50 IIEA C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(OC)cc1 996844 CNSMNVKZSMPCEJ-ZPKJPUMHSA-N 437.521 4.044 30 50 IIEA C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1O 22229460 ZRYJVQCQDPXOPP-GZTJUZNOSA-N 442.924 4.004 30 50 IIEA COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 9010537 GLLHGYZUERIXCI-JOPVOSQUSA-N 449.503 4.318 30 50 IIEA COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1 9761325 UMMUESCEWJEDHG-FQEVSTJZSA-N 438.911 4.303 30 50 IIEA COc1ccc(CCN2CCC(CN(C)Cc3ccc(C#CC(C)(C)O)s3)CC2)cc1 11879760 ALOMNIUGANVNLJ-UHFFFAOYSA-N 440.653 4.266 30 50 IIEA COc1cc(C#N)ccc1OCCCC(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1 919170884 HEPLADUGDNMMDR-KRWDZBQOSA-N 432.476 4.449 30 50 IIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccccc2c1=O 2755508 COOSPPWANMTNDV-OAQYLSRUSA-N 439.533 4.057 30 50 IIEA biogenic COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)c1 9110326 OYHASEGGJCHDRX-QHCPKHFHSA-N 445.471 4.495 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 105214320 XYXVFTSWXINOOS-CPPWRTKFSA-N 425.828 4.039 30 50 IIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(OC)cccc1OC 253425869 FFCNLIKDUFNZCB-UZUQRXQVSA-N 440.492 4.040 30 50 IIEA COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1 688550 XDMXAGBKZMJCJN-HSZRJFAPSA-N 433.508 4.014 30 50 IIEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)c(O)c(OC)c2)c1 1237256 XBJQSLMAUAUCGA-KEBDBYFISA-N 449.330 4.365 30 50 IIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(COC)o2)n1C 14958564 BSZAFVDCJAMEDZ-QGZVFWFLSA-N 446.960 4.113 30 50 IIEA COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 18082434 RUVLGXFMGDWFQE-HSZRJFAPSA-N 447.535 4.347 30 50 IIEA C#CC[C@]1(C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)CCCN1C(=O)OC(C)(C)C 408515010 FMKRQVUCPVCASG-HSZRJFAPSA-N 445.947 4.198 30 50 IIEA N#Cc1cccc(COc2cccc(CNc3ccc([C@@H]4CC(=O)NC(=O)N4)cc3)c2)c1 864044487 CENVFEBZZNFQJZ-QHCPKHFHSA-N 426.476 4.020 30 50 IIEA N#Cc1c(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O 969114 UUPQMPYOOJHYCG-UHFFFAOYSA-N 427.891 4.299 30 50 IIEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 105208991 WGCPBYBEOQDXQU-YCJKFAHKSA-N 437.839 4.039 30 50 IIEA COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc([N+](=O)[O-])c1 856621 YTUPVSGJHZRDSH-NRFANRHFSA-N 430.416 4.386 30 50 IIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 19644282 VLTZZSPEOIIXHC-UZLBHIALSA-N 446.341 4.139 30 50 IIEA biogenic CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 3621124 NIGSCYQOJGKMFB-AWEZNQCLSA-N 431.583 4.027 30 50 IIEA C=CCn1c(CNC(=O)c2cccc(OC)c2OC)nnc1SCc1cccc(C)c1 12471100 CAWCRBXRFACZKZ-UHFFFAOYSA-N 438.553 4.012 30 50 IIEA Oc1c(Br)cc(Br)cc1/C=N/NC(=S)NC1CCCCC1 4229654 DWXLOECRWYIJGS-CAOOACKPSA-N 435.185 4.048 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC 19867172 CEJHTXBETMKFLD-BXKMTCNYSA-N 433.504 4.238 30 50 IIEA C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccccc2)c1 17095644 RQMMLFZPBNEOPR-IWIPYMOSSA-N 427.913 4.295 30 50 IIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F 20135592 WHYAUIKWFJOMIT-FQEVSTJZSA-N 430.907 4.399 30 50 IIEA COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 626500 QAONGQBMPBLOBC-XMMPIXPASA-N 433.504 4.415 30 50 IIEA CC(C)(C)c1ccc(S(=O)(=O)C[C@@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1 1119695 RSXSYSWYQFTVOA-IBGZPJMESA-N 444.622 4.056 30 50 IIEA COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 8905030 BRPRMOSTARAHRK-AZUAARDMSA-N 427.884 4.106 30 50 IIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 8996190 BQJNVCMBXBUQDC-HSZRJFAPSA-N 444.487 4.267 30 50 IIEA Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)o1 1153089 WRLPWYRUTNQLDW-GOSISDBHSA-N 439.493 4.318 30 50 IIEA CCCCCCCCCCCCN(C)S(=O)(=O)CCN1C(=O)c2ccccc2C1=O 101016275 JFIRUXFAUDKTKC-UHFFFAOYSA-N 436.618 4.465 30 50 IIEA Cc1cc(=O)c(O)c(-c2[nH]c(-c3ccc(N(C)C)c(C#N)c3F)nc2-c2ccccc2)o1 1776111322 OSGUNSQICXFBIN-UHFFFAOYSA-N 430.439 4.455 30 50 IIEA COc1cc(/C=N\NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(F)cc1Cl 32577597 GEDMDVXKRRTROF-CFRMEGHHSA-N 448.903 4.379 30 50 IIEA CCOc1cc(CN2CCC[C@@H](/N=C(/O)OC(C)(C)C)C2)cc(Br)c1O 328595449 VISZKSMRCNJBJB-CQSZACIVSA-N 429.355 4.247 30 50 IIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl 8836127 KJXZMGDDQSIRJQ-HXUWFJFHSA-N 446.931 4.170 30 50 IIEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9089037 CCOXEUYHIKQTTB-MJGOQNOKSA-N 442.309 4.206 30 50 IIEA CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 25763866 BOJMLROOEOPUNL-OAQYLSRUSA-N 439.418 4.480 30 50 IIEA O=C1C(Cl)=C(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C(=O)c2ccccc21 1101633 YGTBHUADNHDETB-UHFFFAOYSA-N 449.721 4.281 30 50 IIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccs2)nc1C 9043549 BNENQJYPRBEIHE-AWEZNQCLSA-N 444.490 4.066 30 50 IIEA O=C(Cn1cc(/C=N/N2C(=O)c3ccccc3C2=O)c2ccccc21)Nc1ccc(F)cc1 1184976 OYLPEMQVXUJCEV-UVHMKAGCSA-N 440.434 4.049 30 50 IIEA N#Cc1ccccc1C[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2385894 IIXHWVWQIRQSSX-LJQANCHMSA-N 426.472 4.483 30 50 IIEA C=CCOc1cccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)c1 2844868 JVUDWBJCRCEFDJ-ATVHPVEESA-N 431.229 4.201 30 50 IIEA CCOc1cc(CN[C@H](C)c2ccccc2)cc(I)c1OCC#N 2885169 OXZHOBVDFXWJRT-CQSZACIVSA-N 436.293 4.443 30 50 IIEA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 9191428 ZUVZRGOAYCVGIH-SZVBFZGTSA-N 425.554 4.405 30 50 IIEA COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 9861178 XWYHHZFBAPYIGH-QHCPKHFHSA-N 447.535 4.342 30 50 IIEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H]3CN(C(=O)c4cccc(F)c4)CC[C@@H]32)cc1 14953374 QCLRMYPNSMHQSC-NOZRDPDXSA-N 434.555 4.075 30 50 IIEA COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4cccc(C#N)c4)C3)[C@@H]3CCCCN23)c1 2356138912 SOGWONIEQNXAHZ-IWOFBJJHSA-N 429.564 4.125 30 50 IIEA C[C@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)c2C#N)C1 1431933 PPDTWMRWXRASGH-NSHDSACASA-N 446.458 4.056 30 50 IIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 2058770 CUTYDOZHHWPYHD-HXUWFJFHSA-N 429.900 4.402 30 50 IIEA COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 6459032 LHMBYMXCGFUSMW-ZXYASIKESA-N 449.503 4.318 30 50 IIEA O=C(C[C@H]1CC2=C(C[C@H](c3ccc(F)cc3)CC2=O)NC1=O)Nc1ccc(Cl)cc1 334160970 PUONXUIWGDCQFK-LSDHHAIUSA-N 426.875 4.345 30 50 IIEA COc1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1OC 754528 UJFCSWMLTAAESH-CSKARUKUSA-N 427.551 4.042 30 50 IIEA CC1(C)CC(N2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)CC(C)(C)N1 9531060 HTYWBXZHLIEDMY-UHFFFAOYSA-N 431.005 4.285 30 50 IIEA C=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccccc1 238882165 CNOMGLVIFRWFCV-UHFFFAOYSA-N 435.368 4.455 30 50 IIEA C#CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1OC 2946191 PLGTUPNCHYUICQ-MOSHPQCFSA-N 425.531 4.117 30 50 IIEA O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1ccc(Br)cc1 12615104 RQFLFUCTAYEBSS-LPYMAVHISA-N 444.163 4.140 30 50 IIEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1CCCCC1 16790395 YPPUHUBYNHXVBC-UHFFFAOYSA-N 445.639 4.471 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 19804968 NKQPXGYXJYGAEN-HXOBKFHXSA-N 448.475 4.138 30 50 IIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1c(F)cccc1Cl 20029060 QHGBBFNGJGFCPT-MCGXXNDWSA-N 449.906 4.045 30 50 IIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 9600750 YONKKIDANWWMTE-UUOWRZLLSA-N 433.504 4.326 30 50 IIEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O 12329978 CYRAJCNTBDAABB-NRFANRHFSA-N 447.579 4.289 30 50 IIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccccc2F)cc1 13372602 VLKAHAHENQBSIP-NRFANRHFSA-N 425.456 4.357 30 50 IIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1OC 19629841 YRQJSHGZUITBET-FPTDNZKUSA-N 439.533 4.300 30 50 IIEA O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1Cl 2233297 YJOBIWARCRIUFV-UHFFFAOYSA-N 429.841 4.251 30 50 IIEA C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1Cl 2852300 SUVYYQSPHNMMMR-UHFFFAOYSA-N 428.901 4.214 30 50 IIEA CCCOc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 4067871 AZYRPOQLZNAYNG-HXOBKFHXSA-N 425.525 4.166 30 50 IIEA CCOC(=O)c1c(CSc2ccc(Br)cc2)nc2c(C#N)c(OC)ccn12 230551654 QMHOSTKWSNHZHQ-UHFFFAOYSA-N 446.326 4.446 30 50 IIEA C=CCN1C(=O)/C(=C2/C(=O)N(CCCC)c3ccc(Br)cc32)SC1=S 16731348 FWKARJOAXMDBLQ-PFONDFGASA-N 437.384 4.353 30 50 IIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 245226735 JRTKRFFENADNHW-VDIIORNJSA-N 432.907 4.306 30 50 IIEA CC1=C([C@H](C)[C@@H]2NC[C@H](C)C[C@@H]2O)CC[C@@H]2C3=C(C(=O)[C@H]12)[C@@]1(C)CC[C@H](O)CC1=CC3 253484713 JEOLXONPOHXANX-SQLYNZNNSA-N 425.613 4.085 30 50 IIEA N#Cc1c(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)sc2c1CCCC2 1060380 IOCWRMUVJFXJEG-MRXNPFEDSA-N 430.327 4.393 30 50 IIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(Cl)c1 20169152 DTJOWWBJRONBSI-NRFANRHFSA-N 433.932 4.286 30 50 IIEA CCOC(=O)/C(=N\Nc1ccc(SC(F)(F)F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 103547291 MSHLUVQDBJLWGX-HAHDFKILSA-N 441.387 4.421 30 50 IIEA C#CC[C@H](CC(=O)NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)c1ccccc1 2325741821 ZTFUTDBSKRJSIH-JOCHJYFZSA-N 433.529 4.268 30 50 IIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 9236895 JCRCZJIWSDBAAP-HXUWFJFHSA-N 428.554 4.067 30 50 IIEA CCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 15321613 NHDCJFMLCSDPQW-OTPBECDQSA-N 436.508 4.325 30 50 IIEA CC1(C)OB(c2ccc(CCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C 203919224 WSSQQPHRIUYUES-UHFFFAOYSA-N 434.194 4.070 30 50 IIEA in-vitro C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccccc1 12343014 DZIYYRAVMRZDTD-QAYGKXGKSA-N 434.443 4.046 30 50 IIEA N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1Br 15019481 CSEJUXAYIHUUCJ-LZYBPNLTSA-N 431.336 4.389 30 50 IIEA N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCOCC1 16400126 SCTUNDOABHXLMB-UHFFFAOYSA-N 441.862 4.243 30 50 IIEA C=CCn1c(SCC[C@@H](N2CCOCC2)C(F)(F)F)nc2sc(C)c(C)c2c1=O 1875315246 MNNDMRPJHCQMAC-CQSZACIVSA-N 447.548 4.006 30 50 IIEA Cc1cc(=Nc2cnn(Cc3ccc(C#N)cc3)c2)nc(-c2ccc(Br)cc2)[nH]1 2325776459 OPCUBIYZORPSAB-UHFFFAOYSA-N 445.324 4.497 30 50 IIEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O 2986381 RIBOLLFYHOFQBP-SULWINFOSA-N 448.573 4.255 30 50 IIEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 9472370 QMRFHSDRIWBWCB-OAQYLSRUSA-N 449.434 4.292 30 50 IIEA N#C[C@@H]1CC[C@H](NC(=O)c2ccc(Oc3ccc(C(=O)N[C@H]4CC[C@@H](C#N)C4)cc3)cc2)C1 2325739576 GAEDKOVKMJFSRU-UBBRYJJRSA-N 442.519 4.323 30 50 IIEA N#CCCN(CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 2024094 OAPJPEMKPUSLGX-UHFFFAOYSA-N 435.505 4.409 30 50 IIEA C=C(C)CN(CC)C(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C1CC1 12331486 AGVGVKPRXLBZKD-UHFFFAOYSA-N 435.503 4.393 30 50 IIEA Cc1nnc(S)n1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 20617897 DRHNBEJCMRHBAJ-CNHKJKLMSA-N 427.711 4.345 30 50 IIEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccccc1 12378841 DZIYYRAVMRZDTD-NXUGVVLJSA-N 434.443 4.046 30 50 IIEA C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)NC3=O)cc2)c(OC)c1 15800326 WNLSRGLEJVLVJL-ZHZULCJRSA-N 427.547 4.370 30 50 IIEA